#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 4.25 -0.23 1.61 0.04 -1.26 -5.02 135.00 134.39 1wxs s PRO -3 Ca 0.00 1.97 -0.12 0.00 0.04 0.00 0.00 61.00 62.88 1wxs s PRO -3 Cb 0.00 -2.90 -0.05 0.00 0.04 0.00 0.00 34.50 31.60 1wxs s PRO -3 CO 0.00 -0.19 0.24 -0.51 0.04 0.00 0.00 177.00 176.58 1wxs s LEU -2 N -2.08 4.12 -0.44 -3.56 2.01 -1.26 -5.05 118.68 112.42 1wxs s LEU -2 Ca 0.52 0.24 -0.07 0.00 0.01 0.00 0.00 54.13 54.83 1wxs s LEU -2 Cb -0.34 -2.24 0.11 0.00 0.01 0.00 0.00 46.19 43.73 1wxs s LEU -2 CO 0.44 0.01 0.28 -0.83 1.01 0.00 0.00 176.35 177.26 1wxs s GLY -1 N 1.10 2.01 -0.13 -3.19 0.00 -1.26 -5.05 107.32 100.80 1wxs s GLY -1 Ca 0.11 -2.49 -0.11 0.00 0.00 0.00 0.00 44.72 42.23 1wxs s GLY -1 CO 0.06 1.06 0.34 -1.35 0.00 0.00 0.00 173.10 173.21 1wxs s SER 0 N 2.30 -0.36 0.09 1.64 1.04 -1.26 -5.07 113.70 112.09 1wxs s SER 0 Ca 0.06 0.68 0.00 0.00 0.48 0.00 0.00 55.95 57.17 1wxs s SER 0 Cb -0.25 0.68 0.00 0.00 0.10 0.00 0.00 66.02 66.55 1wxs s SER 0 CO -0.02 -0.12 0.00 0.80 0.98 0.00 0.00 173.24 174.88 1wxs n MET 1 N 3.05 0.00 -4.77 4.02 1.56 -1.26 -5.08 117.12 114.64 1wxs n MET 1 Ca -0.14 0.00 -0.25 0.00 -0.27 0.00 0.00 57.70 57.03 1wxs n MET 1 Cb 0.57 -0.45 -0.15 0.00 2.15 0.00 0.00 33.22 35.34 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 -5.68 2.29 0.46 6.12 0.01 -1.26 -5.10 113.70 110.54 1wxs s SER 2 Ca 0.00 -0.42 0.04 0.00 1.31 0.00 0.00 55.95 56.88 1wxs s SER 2 Cb 0.00 -0.22 -0.04 0.00 0.21 0.00 0.00 66.02 65.97 1wxs s SER 2 CO 0.00 0.19 0.06 -0.54 0.41 0.00 0.00 173.24 173.36 1wxs s LYS 3 N -0.79 2.12 0.12 12.44 1.02 -1.26 -1.51 119.74 131.89 1wxs s LYS 3 Ca 0.07 -2.19 -0.24 0.00 0.02 0.00 0.00 55.97 53.63 1wxs s LYS 3 Cb -0.08 -1.68 0.07 0.00 -0.52 0.00 0.00 37.83 35.62 1wxs s LYS 3 CO 0.00 -0.24 0.63 0.54 -0.92 0.00 0.00 175.35 175.36 1wxs s VAL 4 N -2.77 0.00 0.61 3.17 0.11 0.30 -4.65 120.40 117.17 1wxs s VAL 4 Ca 0.24 0.00 -0.10 0.00 -2.93 0.00 0.00 61.98 59.19 1wxs s VAL 4 Cb 0.05 -1.00 -0.02 0.00 -1.53 0.00 0.00 36.38 33.87 1wxs s VAL 4 CO 0.13 0.00 0.99 -0.44 -3.33 0.00 0.00 175.10 172.45 1wxs s SER 5 N -2.51 5.99 -0.28 3.54 0.01 -1.26 -1.17 113.70 118.02 1wxs s SER 5 Ca -0.01 1.20 -0.01 0.00 1.31 0.00 0.00 55.95 58.44 1wxs s SER 5 Cb -0.01 -2.23 0.17 0.00 0.21 0.00 0.00 66.02 64.16 1wxs s SER 5 CO -0.10 -0.95 0.52 0.12 0.41 0.00 0.00 173.24 173.25 1wxs s PHE 6 N -3.13 -1.35 -0.34 2.43 5.36 0.29 -4.70 117.98 116.55 1wxs s PHE 6 Ca 0.54 1.34 -0.16 0.00 -0.96 0.00 0.00 56.93 57.69 1wxs s PHE 6 Cb -0.11 0.35 -0.01 0.00 -0.34 0.00 0.00 43.02 42.91 1wxs s PHE 6 CO 0.51 -0.84 0.42 0.15 -1.46 0.00 0.00 175.22 173.99 1wxs s LYS 7 N 2.74 3.61 -0.29 10.12 1.02 -0.56 -0.07 119.74 136.32 1wxs s LYS 7 Ca 0.17 -0.30 -0.04 0.00 0.02 0.00 0.00 55.97 55.83 1wxs s LYS 7 Cb -0.15 -3.80 0.03 0.00 -0.52 0.00 0.00 37.83 33.40 1wxs s LYS 7 CO -0.20 -0.55 0.02 -1.50 -0.92 0.00 0.00 175.35 172.20 1wxs s ILE 8 N 2.15 3.34 -0.05 2.17 2.07 0.56 -0.79 121.20 130.66 1wxs s ILE 8 Ca 0.14 -1.05 0.05 0.00 -1.41 0.00 0.00 60.65 58.38 1wxs s ILE 8 Cb -0.16 -2.80 -0.01 0.00 0.13 0.00 0.00 42.46 39.62 1wxs s ILE 8 CO 0.12 0.02 -0.20 0.42 -1.91 0.00 0.00 174.94 173.39 1wxs s THR 9 N 1.36 1.68 -0.02 4.00 -4.23 -1.08 -3.30 115.64 114.05 1wxs s THR 9 Ca -0.01 -0.86 0.01 0.00 -1.18 0.00 0.00 61.69 59.65 1wxs s THR 9 Cb -0.18 -1.43 -0.01 0.00 1.34 0.00 0.00 72.50 72.23 1wxs s THR 9 CO -0.01 0.47 0.02 0.00 -0.54 0.00 0.00 174.62 174.57 1wxs n LEU 10 N 3.03 0.02 0.00 4.79 -0.00 -1.26 -1.18 117.00 122.40 1wxs n LEU 10 Ca -0.18 -0.44 0.00 0.00 -0.00 0.00 0.00 56.01 55.39 1wxs n LEU 10 Cb 0.53 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.95 1wxs n LEU 10 CO 0.25 0.01 0.00 0.41 -0.00 0.00 0.00 177.39 178.06 1wxs n THR 11 N -1.07 0.00 -0.94 1.47 -1.04 -1.26 -4.90 114.28 106.54 1wxs n THR 11 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.01 1wxs n THR 11 Cb 0.01 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.52 1wxs n THR 11 CO 0.00 0.00 0.00 -0.24 -0.64 0.00 0.00 175.07 174.19 1wxs n SER 12 N -0.98 -3.19 -1.48 8.00 2.88 -1.26 -4.76 113.62 112.83 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 -1.69 -0.09 0.00 -0.75 0.00 0.00 64.21 61.68 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 -0.34 -8.24 0.00 -3.46 8.00 -1.26 -4.20 116.55 107.05 1wxs n ASP 13 Ca 0.00 1.39 0.07 0.00 0.71 0.00 0.00 54.79 56.96 1wxs n ASP 13 Cb 0.17 -5.01 0.32 0.00 -0.02 0.00 0.00 41.12 36.57 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 -4.39 0.03 0.00 -0.24 -0.04 -1.26 -4.46 135.00 124.64 1wxs n PRO 14 Ca -0.08 0.24 0.00 0.00 -0.04 0.00 0.00 63.50 63.62 1wxs n PRO 14 Cb 0.70 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.66 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 -1.47 0.00 -0.73 0.54 0.63 -1.26 -5.14 116.66 109.22 1wxs n ARG 15 Ca 0.04 0.00 -0.32 0.00 -0.92 0.00 0.00 57.85 56.65 1wxs n ARG 15 Cb 0.16 0.00 0.15 0.00 0.45 0.00 0.00 32.46 33.22 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 -1.54 -0.26 -4.67 6.15 4.32 -1.26 -4.98 117.00 114.77 1wxs n LEU 16 Ca 0.00 0.21 -0.29 0.00 -0.02 0.00 0.00 56.01 55.92 1wxs n LEU 16 Cb 0.00 -1.19 0.18 0.00 -1.62 0.00 0.00 43.42 40.79 1wxs n LEU 16 CO 0.00 -3.29 0.63 -2.16 -1.22 0.00 0.00 177.39 171.35 1wxs s PRO 17 N -3.79 0.30 0.50 3.23 0.04 -1.26 -4.37 135.00 129.65 1wxs s PRO 17 Ca 0.59 0.51 -0.03 0.00 0.04 0.00 0.00 61.00 62.10 1wxs s PRO 17 Cb -0.20 -1.72 0.10 0.00 0.04 0.00 0.00 34.50 32.72 1wxs s PRO 17 CO 0.66 -2.82 0.68 2.48 0.04 0.00 0.00 177.00 178.04 1wxs n TYR 18 N -4.23 -3.39 -3.65 0.56 0.18 -1.26 -4.60 117.16 100.77 1wxs n TYR 18 Ca 0.05 -0.97 -0.38 0.00 1.88 0.00 0.00 57.90 58.48 1wxs n TYR 18 Cb 0.57 -0.51 -0.12 0.00 -0.38 0.00 0.00 39.34 38.91 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 -4.29 3.73 -0.11 -3.48 3.01 -1.21 -5.06 119.74 112.33 1wxs s LYS 19 Ca 0.42 -0.45 0.03 0.00 -1.01 0.00 0.00 55.97 54.96 1wxs s LYS 19 Cb -0.02 -3.54 0.01 0.00 -1.01 0.00 0.00 37.83 33.27 1wxs s LYS 19 CO 0.29 -0.24 -0.20 0.54 0.51 0.00 0.00 175.35 176.25 1wxs s VAL 20 N 1.69 1.85 0.39 3.17 0.11 -1.26 -0.32 120.40 126.02 1wxs s VAL 20 Ca 0.06 -0.87 0.04 0.00 -2.93 0.00 0.00 61.98 58.28 1wxs s VAL 20 Cb -0.16 -1.64 -0.03 0.00 -1.53 0.00 0.00 36.38 33.02 1wxs s VAL 20 CO 0.08 0.51 0.10 -0.76 -3.33 0.00 0.00 175.10 171.70 1wxs s LEU 21 N 0.69 2.04 -0.01 2.54 1.43 0.90 -4.95 118.68 121.32 1wxs s LEU 21 Ca -0.11 -1.58 0.06 0.00 -1.03 0.00 0.00 54.13 51.46 1wxs s LEU 21 Cb -0.16 -0.20 -0.02 0.00 0.03 0.00 0.00 46.19 45.84 1wxs s LEU 21 CO 0.02 -0.84 -0.20 -0.94 0.23 0.00 0.00 176.35 174.63 1wxs s SER 22 N -3.58 2.33 0.04 2.29 1.04 -1.26 -0.54 113.70 114.02 1wxs s SER 22 Ca 0.27 -0.36 -0.02 0.00 0.48 0.00 0.00 55.95 56.32 1wxs s SER 22 Cb 0.04 -0.26 -0.03 0.00 0.10 0.00 0.00 66.02 65.88 1wxs s SER 22 CO 0.14 0.24 0.00 0.68 0.98 0.00 0.00 173.24 175.29 1wxs s VAL 23 N -0.47 0.17 0.96 5.02 -7.23 -0.31 -4.92 120.40 113.61 1wxs s VAL 23 Ca 0.08 -1.38 -0.12 0.00 -1.81 0.00 0.00 61.98 58.75 1wxs s VAL 23 Cb -0.08 -1.01 0.16 0.00 0.56 0.00 0.00 36.38 36.01 1wxs s VAL 23 CO -0.01 -0.76 1.09 -2.16 -0.31 0.00 0.00 175.10 172.96 1wxs s PRO 24 N -2.92 0.78 0.05 4.82 0.04 -1.26 -0.54 135.00 135.96 1wxs s PRO 24 Ca -0.02 0.64 0.11 0.00 0.04 0.00 0.00 61.00 61.77 1wxs s PRO 24 Cb 0.01 -1.77 -0.19 0.00 0.04 0.00 0.00 34.50 32.59 1wxs s PRO 24 CO -0.06 -2.53 0.95 1.49 0.04 0.00 0.00 177.00 176.89 1wxs h GLU 25 N -1.75 0.00 -3.66 4.56 4.81 -1.53 -3.37 114.58 113.63 1wxs h GLU 25 Ca -0.52 0.00 -0.79 0.00 -0.13 0.00 0.00 59.36 57.92 1wxs h GLU 25 Cb 1.31 0.00 -0.25 0.00 0.63 0.00 0.00 28.75 30.44 1wxs h GLU 25 CO 0.56 0.64 0.85 0.45 -0.73 0.00 0.00 179.01 180.77 1wxs n SER 26 N -3.14 5.62 -3.46 1.04 2.88 -1.26 -2.21 113.62 113.10 1wxs n SER 26 Ca -0.09 -3.11 -0.13 0.00 -1.33 0.00 0.00 58.87 54.21 1wxs n SER 26 Cb 0.96 -1.40 -0.03 0.00 -0.75 0.00 0.00 64.21 62.99 1wxs n SER 26 CO 0.00 0.00 0.00 0.42 -1.23 0.00 0.00 175.04 174.23 1wxs s THR 27 N -0.89 0.01 -0.26 2.46 -4.23 -1.26 -5.01 115.64 106.45 1wxs s THR 27 Ca 0.34 -0.05 -0.29 0.00 -1.18 0.00 0.00 61.69 60.51 1wxs s THR 27 Cb -0.04 -1.01 -0.02 0.00 1.34 0.00 0.00 72.50 72.77 1wxs s THR 27 CO -0.02 -0.03 1.64 -2.16 -0.54 0.00 0.00 174.62 173.52 1wxs s PRO 28 N -3.31 3.67 0.04 3.99 0.04 -1.26 -1.03 135.00 137.13 1wxs s PRO 28 Ca -0.01 1.55 -0.30 0.00 0.04 0.00 0.00 61.00 62.28 1wxs s PRO 28 Cb -0.01 -4.07 -0.17 0.00 0.04 0.00 0.00 34.50 30.29 1wxs s PRO 28 CO -0.09 -1.45 1.37 0.35 0.04 0.00 0.00 177.00 177.22 1wxs h PHE 29 N 11.24 -0.81 -0.78 0.56 3.57 -1.86 -1.48 116.94 127.37 1wxs h PHE 29 Ca -0.33 -0.02 0.15 0.00 3.53 0.00 0.00 57.97 61.30 1wxs h PHE 29 Cb 1.15 0.27 -0.10 0.00 2.79 0.00 0.00 35.95 40.06 1wxs h PHE 29 CO 0.93 -0.46 0.32 0.00 -2.23 0.00 0.00 178.31 176.86 1wxs h THR 30 N -1.04 0.63 0.91 4.41 1.03 -1.87 0.22 112.91 117.19 1wxs h THR 30 Ca -0.09 -0.15 -0.04 0.00 -0.01 0.00 0.00 66.41 66.11 1wxs h THR 30 Cb 0.71 0.15 0.01 0.00 -1.07 0.00 0.00 68.15 67.94 1wxs h THR 30 CO 0.15 0.08 -0.44 0.00 -0.01 0.00 0.00 175.52 175.30 1wxs h ALA 31 N 1.57 -1.22 -0.14 0.00 0.00 -1.91 -1.41 119.26 116.15 1wxs h ALA 31 Ca 0.44 -0.27 0.04 0.00 0.00 0.00 0.00 54.91 55.12 1wxs h ALA 31 Cb 0.69 0.47 -0.01 0.00 0.00 0.00 0.00 17.79 18.94 1wxs h ALA 31 CO -0.42 -1.18 0.15 0.28 0.00 0.00 0.00 179.25 178.08 1wxs h VAL 32 N -1.24 0.54 0.21 0.00 2.07 -0.71 0.24 116.25 117.36 1wxs h VAL 32 Ca -0.12 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.39 1wxs h VAL 32 Cb 0.94 0.89 0.00 0.00 -1.52 0.00 0.00 31.29 31.59 1wxs h VAL 32 CO 0.20 0.00 -0.10 -0.07 0.02 0.00 0.00 177.57 177.62 1wxs h LEU 33 N 0.00 -0.24 -1.46 2.57 3.38 -0.16 -0.66 115.31 118.75 1wxs h LEU 33 Ca 0.07 0.01 -0.02 0.00 0.09 0.00 0.00 57.88 58.03 1wxs h LEU 33 Cb 0.36 0.06 -0.02 0.00 0.09 0.00 0.00 40.66 41.15 1wxs h LEU 33 CO -0.00 -0.07 0.17 0.11 0.09 0.00 0.00 178.44 178.74 1wxs h LYS 34 N -0.48 0.53 0.40 1.13 1.57 -1.11 0.21 116.57 118.83 1wxs h LYS 34 Ca -0.03 -0.06 -0.02 0.00 -1.87 0.00 0.00 60.65 58.67 1wxs h LYS 34 Cb 0.21 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 32.42 1wxs h LYS 34 CO 0.05 0.43 -0.19 0.35 -0.57 0.00 0.00 179.45 179.52 1wxs h PHE 35 N 0.54 -0.50 -0.57 -1.35 3.57 -0.62 0.24 116.94 118.25 1wxs h PHE 35 Ca 0.14 -0.01 -0.05 0.00 3.53 0.00 0.00 57.97 61.58 1wxs h PHE 35 Cb 0.08 0.16 -0.02 0.00 2.79 0.00 0.00 35.95 38.96 1wxs h PHE 35 CO 0.00 -0.17 0.17 0.00 -2.23 0.00 0.00 178.31 176.08 1wxs h ALA 36 N -0.43 0.75 -0.43 2.41 0.00 -0.96 -2.84 119.26 117.76 1wxs h ALA 36 Ca -0.05 -0.20 -0.09 0.00 0.00 0.00 0.00 54.91 54.56 1wxs h ALA 36 Cb 0.55 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 1wxs h ALA 36 CO 0.09 0.42 -0.11 0.00 0.00 0.00 0.00 179.25 179.66 1wxs h ALA 37 N 1.04 1.01 0.07 0.00 0.00 -0.61 -2.94 119.26 117.84 1wxs h ALA 37 Ca 0.18 -0.31 0.02 0.00 0.00 0.00 0.00 54.91 54.81 1wxs h ALA 37 Cb 0.30 -0.17 -0.05 0.00 0.00 0.00 0.00 17.79 17.87 1wxs h ALA 37 CO -0.00 0.59 -0.42 1.49 0.00 0.00 0.00 179.25 180.91 1wxs h GLU 38 N 0.69 -0.60 0.00 0.00 4.81 -0.18 0.27 114.58 119.58 1wxs h GLU 38 Ca 0.12 0.04 0.00 0.00 -0.13 0.00 0.00 59.36 59.39 1wxs h GLU 38 Cb 0.58 0.14 0.00 0.00 0.63 0.00 0.00 28.75 30.09 1wxs h GLU 38 CO 0.04 -0.40 0.00 1.49 -0.73 0.00 0.00 179.01 179.41 1wxs h GLU 39 N -0.62 0.00 -0.63 1.92 4.81 -1.53 -0.65 114.58 117.88 1wxs h GLU 39 Ca 0.03 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.26 1wxs h GLU 39 Cb 0.67 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.05 1wxs h GLU 39 CO -0.27 0.00 0.00 1.19 -0.73 0.00 0.00 179.01 179.20 1wxs n PHE 40 N -2.54 1.03 -1.82 0.92 3.01 0.38 -4.87 117.46 113.56 1wxs n PHE 40 Ca -0.01 -0.40 -0.15 0.00 1.01 0.00 0.00 57.45 57.90 1wxs n PHE 40 Cb 0.11 -0.21 -0.04 0.00 -0.01 0.00 0.00 39.48 39.33 1wxs n PHE 40 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 1wxs n LYS 41 N 0.58 -1.15 -3.86 -1.08 5.02 -0.25 -4.91 118.16 112.51 1wxs n LYS 41 Ca 0.17 0.91 -0.30 0.00 -2.02 0.00 0.00 58.31 57.07 1wxs n LYS 41 Cb 0.66 -5.16 -0.15 0.00 -0.02 0.00 0.00 35.03 30.36 1wxs n LYS 41 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1wxs s VAL 42 N -2.66 1.37 0.00 -0.18 1.01 0.68 -5.01 120.40 115.61 1wxs s VAL 42 Ca 0.00 -1.52 0.00 0.00 0.00 0.00 0.00 61.98 60.46 1wxs s VAL 42 Cb 0.00 -1.91 0.00 0.00 0.00 0.00 0.00 36.38 34.47 1wxs s VAL 42 CO 0.00 -0.46 0.00 -0.81 0.00 0.00 0.00 175.10 173.83 1wxs n PRO 43 N 4.67 -0.12 0.00 2.72 -0.04 -1.26 -2.46 135.00 138.50 1wxs n PRO 43 Ca -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.42 1wxs n PRO 43 Cb 0.43 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.89 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 -3.00 1.91 0.05 0.55 0.00 -1.26 -4.42 120.51 114.34 1wxs n ALA 44 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.32 1wxs n ALA 44 Cb 0.00 0.14 -0.06 0.00 0.00 0.00 0.00 19.45 19.52 1wxs n ALA 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1wxs h ALA 45 N 0.00 -0.05 0.06 0.00 0.00 -2.01 -3.29 119.26 113.97 1wxs h ALA 45 Ca 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 54.91 54.55 1wxs h ALA 45 Cb 0.29 0.07 -0.04 0.00 0.00 0.00 0.00 17.79 18.11 1wxs h ALA 45 CO 0.00 -0.54 -2.12 2.41 0.00 0.00 0.00 179.25 179.01 1wxs n THR 46 N -5.15 1.64 -2.19 0.00 -1.04 -1.26 -4.97 114.28 101.31 1wxs n THR 46 Ca -0.06 -0.68 -0.27 0.00 -2.04 0.00 0.00 64.05 61.00 1wxs n THR 46 Cb 0.08 -1.41 0.11 0.00 -1.82 0.00 0.00 70.33 67.29 1wxs n THR 46 CO 0.00 0.00 0.00 -0.55 -0.64 0.00 0.00 175.07 173.88 1wxs s SER 47 N -6.59 4.25 -0.13 8.00 0.15 -1.24 -3.96 113.70 114.18 1wxs s SER 47 Ca -0.21 0.25 -0.11 0.00 0.70 0.00 0.00 55.95 56.58 1wxs s SER 47 Cb 0.07 -0.67 0.04 0.00 -1.71 0.00 0.00 66.02 63.75 1wxs s SER 47 CO 0.74 -1.97 0.34 0.00 1.20 0.00 0.00 173.24 173.55 1wxs s ALA 48 N -3.41 -0.85 -0.11 5.45 0.00 0.65 -4.41 121.76 119.08 1wxs s ALA 48 Ca 0.65 1.07 -0.03 0.00 0.00 0.00 0.00 51.96 53.65 1wxs s ALA 48 Cb -0.08 -0.64 -0.03 0.00 0.00 0.00 0.00 23.12 22.37 1wxs s ALA 48 CO 0.47 -0.18 0.01 -1.50 0.00 0.00 0.00 175.76 174.56 1wxs s ILE 49 N 0.52 4.38 0.28 0.00 -1.16 -1.26 -1.50 121.20 122.46 1wxs s ILE 49 Ca -0.03 -0.21 0.02 0.00 -0.51 0.00 0.00 60.65 59.92 1wxs s ILE 49 Cb -0.04 -2.87 -0.03 0.00 0.61 0.00 0.00 42.46 40.13 1wxs s ILE 49 CO -0.03 0.57 0.26 0.27 -2.81 0.00 0.00 174.94 173.21 1wxs s ILE 50 N -0.57 0.00 0.23 2.00 -0.00 -0.61 -4.69 121.20 117.56 1wxs s ILE 50 Ca 0.10 -1.91 -0.04 0.00 -0.00 0.00 0.00 60.65 58.79 1wxs s ILE 50 Cb -0.12 -2.50 0.05 0.00 -0.00 0.00 0.00 42.46 39.89 1wxs s ILE 50 CO 0.02 0.00 0.30 0.41 -0.00 0.00 0.00 174.94 175.67 1wxs n THR 51 N -0.48 0.00 -0.27 8.37 -1.04 -1.19 -2.34 114.28 117.33 1wxs n THR 51 Ca 0.04 -0.21 -0.02 0.00 -2.04 0.00 0.00 64.05 61.82 1wxs n THR 51 Cb 0.63 -1.78 0.17 0.00 -1.82 0.00 0.00 70.33 67.54 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 -0.54 0.99 -0.52 8.00 -1.24 -1.95 -1.40 115.58 118.92 1wxs h ASN 52 Ca -0.10 -0.06 -0.12 0.00 0.71 0.00 0.00 56.30 56.73 1wxs h ASN 52 Cb 0.28 -0.25 -0.07 0.00 0.73 0.00 0.00 38.32 39.01 1wxs h ASN 52 CO 0.07 0.77 0.15 -0.67 -1.29 0.00 0.00 177.43 176.46 1wxs n ASP 53 N -4.37 4.15 -3.30 1.15 2.03 -1.26 -4.94 116.55 110.01 1wxs n ASP 53 Ca 0.09 -2.83 -0.13 0.00 0.52 0.00 0.00 54.79 52.43 1wxs n ASP 53 Cb 0.07 -0.67 0.01 0.00 -0.72 0.00 0.00 41.12 39.80 1wxs n ASP 53 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1wxs n GLY 54 N 0.08 -1.11 3.28 0.27 0.00 -0.53 -5.01 105.19 102.17 1wxs n GLY 54 Ca 0.28 0.73 -0.27 0.00 0.00 0.00 0.00 46.02 46.75 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 -2.75 1.82 0.97 -0.61 -1.09 -1.26 -4.83 121.20 113.45 1wxs s ILE 55 Ca 0.09 -1.25 -0.11 0.00 -2.23 0.00 0.00 60.65 57.14 1wxs s ILE 55 Cb -0.02 -1.57 0.18 0.00 -1.58 0.00 0.00 42.46 39.47 1wxs s ILE 55 CO 0.81 0.27 1.11 -0.83 -1.23 0.00 0.00 174.94 175.07 1wxs s GLY 56 N -1.18 1.65 0.09 6.18 0.00 -1.26 -3.20 107.32 109.60 1wxs s GLY 56 Ca 0.09 0.37 0.04 0.00 0.00 0.00 0.00 44.72 45.22 1wxs s GLY 56 CO 0.02 0.87 -0.12 -1.50 0.00 0.00 0.00 173.10 172.37 1wxs s ILE 57 N -2.62 0.99 -0.55 0.90 1.10 -1.26 -4.89 121.20 114.87 1wxs s ILE 57 Ca 0.67 -1.49 -0.15 0.00 -0.51 0.00 0.00 60.65 59.18 1wxs s ILE 57 Cb -0.23 -1.21 0.14 0.00 0.15 0.00 0.00 42.46 41.31 1wxs s ILE 57 CO 0.60 -0.42 0.50 0.20 -2.11 0.00 0.00 174.94 173.70 1wxs s ASN 58 N -2.14 6.15 0.00 4.50 -0.87 -1.26 -4.91 114.94 116.42 1wxs s ASN 58 Ca 0.02 -1.90 0.14 0.00 -1.57 0.00 0.00 52.86 49.55 1wxs s ASN 58 Cb -0.06 -2.17 0.65 0.00 -0.02 0.00 0.00 41.25 39.64 1wxs s ASN 58 CO 0.01 -0.80 1.44 -0.81 -2.57 0.00 0.00 177.10 174.37 1wxs n PRO 59 N 5.07 0.06 -2.68 -0.60 -0.04 -1.26 -4.01 135.00 131.54 1wxs n PRO 59 Ca -0.10 0.22 -0.43 0.00 -0.04 0.00 0.00 63.50 63.15 1wxs n PRO 59 Cb 0.41 -1.50 0.01 0.00 -0.04 0.00 0.00 33.50 32.37 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 -1.43 5.37 -3.00 0.55 0.00 -1.26 -4.26 120.51 116.47 1wxs n ALA 60 Ca 0.04 -4.58 0.00 0.00 0.00 0.00 0.00 53.44 48.90 1wxs n ALA 60 Cb 0.15 -2.61 0.00 0.00 0.00 0.00 0.00 19.45 16.99 1wxs n ALA 60 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 1wxs n GLN 61 N 2.26 0.00 -3.50 0.00 7.27 -1.26 -5.13 117.38 117.02 1wxs n GLN 61 Ca 0.34 0.00 -0.31 0.00 0.07 0.00 0.00 57.00 57.10 1wxs n GLN 61 Cb 0.34 0.00 -0.05 0.00 2.41 0.00 0.00 30.24 32.94 1wxs n GLN 61 CO 0.00 0.00 0.00 0.99 0.07 0.00 0.00 177.06 178.12 1wxs s THR 62 N -2.31 5.04 0.09 1.69 2.01 -1.26 -4.15 115.64 116.75 1wxs s THR 62 Ca 0.00 0.21 -0.29 0.00 0.31 0.00 0.00 61.69 61.92 1wxs s THR 62 Cb 0.00 -3.65 -0.13 0.00 0.01 0.00 0.00 72.50 68.74 1wxs s THR 62 CO 0.00 -0.09 1.47 0.00 -0.69 0.00 0.00 174.62 175.31 1wxs h ALA 63 N 2.45 -0.95 -0.91 7.40 0.00 -1.16 0.14 119.26 126.23 1wxs h ALA 63 Ca -0.47 -0.10 0.20 0.00 0.00 0.00 0.00 54.91 54.54 1wxs h ALA 63 Cb 1.17 0.82 -0.11 0.00 0.00 0.00 0.00 17.79 19.66 1wxs h ALA 63 CO 0.70 -1.05 0.46 0.78 0.00 0.00 0.00 179.25 180.14 1wxs h GLY 64 N -0.66 1.59 0.79 0.00 0.00 -1.61 0.22 103.07 103.39 1wxs h GLY 64 Ca -0.01 -0.23 -0.01 0.00 0.00 0.00 0.00 47.33 47.08 1wxs h GLY 64 CO -0.22 -0.18 -0.06 3.43 0.00 0.00 0.00 176.54 179.50 1wxs h ASN 65 N 0.52 -0.15 0.16 0.19 2.35 -1.62 -1.08 115.58 115.96 1wxs h ASN 65 Ca 0.55 -0.17 -0.00 0.00 -0.55 0.00 0.00 56.30 56.12 1wxs h ASN 65 Cb 0.97 0.04 -0.00 0.00 0.05 0.00 0.00 38.32 39.38 1wxs h ASN 65 CO -0.46 0.09 -0.11 0.58 -1.65 0.00 0.00 177.43 175.88 1wxs h VAL 66 N -0.40 0.76 -0.69 2.81 2.07 0.31 0.25 116.25 121.36 1wxs h VAL 66 Ca -0.02 0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.59 1wxs h VAL 66 Cb 0.32 0.76 -0.07 0.00 -1.52 0.00 0.00 31.29 30.78 1wxs h VAL 66 CO 0.03 0.00 0.34 -0.26 0.02 0.00 0.00 177.57 177.70 1wxs h PHE 67 N -0.27 0.61 0.00 1.57 0.04 -0.64 0.10 116.94 118.35 1wxs h PHE 67 Ca -0.01 0.03 0.00 0.00 2.80 0.00 0.00 57.97 60.79 1wxs h PHE 67 Cb 0.23 -0.17 0.00 0.00 2.20 0.00 0.00 35.95 38.21 1wxs h PHE 67 CO -0.09 0.23 0.00 1.25 -0.60 0.00 0.00 178.31 179.10 1wxs h LEU 68 N 0.59 0.00 0.20 1.54 6.46 -0.90 0.22 115.31 123.42 1wxs h LEU 68 Ca 0.33 0.00 -0.01 0.00 -0.12 0.00 0.00 57.88 58.08 1wxs h LEU 68 Cb 0.34 0.00 0.00 0.00 -0.73 0.00 0.00 40.66 40.27 1wxs h LEU 68 CO -0.26 0.00 -0.10 0.50 -0.62 0.00 0.00 178.44 177.97 1wxs h LYS 69 N 0.00 -0.26 0.05 1.25 3.64 0.21 -3.37 116.57 118.10 1wxs h LYS 69 Ca 0.00 0.02 -0.37 0.00 -1.27 0.00 0.00 60.65 59.03 1wxs h LYS 69 Cb 0.63 0.06 -0.04 0.00 -0.41 0.00 0.00 32.23 32.46 1wxs h LYS 69 CO 0.00 0.06 -2.14 -2.39 -2.27 0.00 0.00 179.45 172.70 1wxs n HIS 70 N -5.07 0.64 0.00 1.91 1.44 -1.07 -5.08 115.22 107.99 1wxs n HIS 70 Ca -0.09 0.16 0.00 0.00 -2.01 0.00 0.00 57.72 55.78 1wxs n HIS 70 Cb 0.23 -1.08 0.00 0.00 0.12 0.00 0.00 29.99 29.26 1wxs n HIS 70 CO 0.00 0.00 0.00 0.41 -2.81 0.00 0.00 176.34 173.94 1wxs n GLY 71 N 1.93 -1.11 0.00 -1.39 0.00 0.78 -4.97 105.19 100.43 1wxs n GLY 71 Ca -0.40 0.38 0.00 0.00 0.00 0.00 0.00 46.02 46.00 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 -4.60 1.61 2.88 -1.20 -4.14 113.62 108.17 1wxs n SER 72 Ca 0.00 0.00 -0.43 0.00 -1.33 0.00 0.00 58.87 57.11 1wxs n SER 72 Cb 0.00 0.00 -0.02 0.00 -0.75 0.00 0.00 64.21 63.44 1wxs n SER 72 CO 0.00 0.00 0.00 -1.83 -1.23 0.00 0.00 175.04 171.98 1wxs s GLU 73 N 0.00 3.55 0.32 -1.46 1.03 -1.26 -1.49 118.70 119.39 1wxs s GLU 73 Ca 0.00 0.82 0.10 0.00 0.03 0.00 0.00 54.97 55.92 1wxs s GLU 73 Cb 0.00 -4.02 -0.06 0.00 -0.80 0.00 0.00 34.13 29.25 1wxs s GLU 73 CO 0.00 -1.60 -0.09 -0.51 -1.33 0.00 0.00 175.26 171.73 1wxs s LEU 74 N 5.40 2.78 -0.28 1.83 1.02 0.03 -4.08 118.68 125.38 1wxs s LEU 74 Ca 0.58 -1.07 -0.13 0.00 0.02 0.00 0.00 54.13 53.53 1wxs s LEU 74 Cb -0.12 -1.15 0.10 0.00 0.02 0.00 0.00 46.19 45.03 1wxs s LEU 74 CO 0.32 -0.14 0.66 0.00 0.02 0.00 0.00 176.35 177.21 1wxs s ARG 75 N -3.61 0.64 -0.13 1.70 1.70 -0.99 -2.63 118.95 115.62 1wxs s ARG 75 Ca 0.32 1.28 -0.07 0.00 -0.47 0.00 0.00 55.73 56.80 1wxs s ARG 75 Cb -0.01 0.39 -0.04 0.00 -0.57 0.00 0.00 34.95 34.72 1wxs s ARG 75 CO 0.17 -0.17 0.10 0.42 -1.08 0.00 0.00 175.30 174.74 1wxs s ILE 76 N 2.08 5.16 0.09 4.99 1.09 -0.32 -1.58 121.20 132.71 1wxs s ILE 76 Ca -0.08 0.08 -0.22 0.00 -1.10 0.00 0.00 60.65 59.34 1wxs s ILE 76 Cb -0.08 -3.26 0.05 0.00 -1.06 0.00 0.00 42.46 38.11 1wxs s ILE 76 CO -0.19 0.57 0.52 0.27 -0.10 0.00 0.00 174.94 176.01 1wxs s ILE 77 N -0.59 0.03 0.54 2.92 -4.36 -0.56 -4.46 121.20 114.71 1wxs s ILE 77 Ca 0.12 -0.24 -0.19 0.00 -0.26 0.00 0.00 60.65 60.08 1wxs s ILE 77 Cb -0.12 -1.02 -0.06 0.00 1.25 0.00 0.00 42.46 42.51 1wxs s ILE 77 CO 0.02 -0.13 1.12 -2.16 0.24 0.00 0.00 174.94 174.04 1wxs s PRO 78 N -3.05 3.38 -0.15 0.37 0.04 -1.26 -0.25 135.00 134.07 1wxs s PRO 78 Ca -0.02 1.60 0.03 0.00 0.04 0.00 0.00 61.00 62.65 1wxs s PRO 78 Cb -0.00 -2.01 -0.11 0.00 0.04 0.00 0.00 34.50 32.41 1wxs s PRO 78 CO -0.07 -0.83 -0.11 -2.13 0.04 0.00 0.00 177.00 173.91 1wxs n ARG 79 N -1.28 0.68 -3.05 4.56 0.00 -1.25 -4.78 116.66 111.53 1wxs n ARG 79 Ca 0.11 0.07 -0.37 0.00 -0.00 0.00 0.00 57.85 57.67 1wxs n ARG 79 Cb 0.51 -1.32 -0.06 0.00 0.00 0.00 0.00 32.46 31.59 1wxs n ARG 79 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.63 177.12 1wxs s ASP 80 N -5.38 7.12 0.72 6.15 1.11 -1.26 -4.91 116.67 120.22 1wxs s ASP 80 Ca -0.19 1.49 0.00 0.00 0.18 0.00 0.00 52.55 54.03 1wxs s ASP 80 Cb 0.05 -2.45 0.00 0.00 1.07 0.00 0.00 42.92 41.60 1wxs s ASP 80 CO 0.40 0.04 0.00 0.54 1.18 0.00 0.00 175.17 177.33 1wxs n ARG 81 N 0.81 -1.21 -3.72 8.23 1.74 -1.26 -4.76 116.66 116.48 1wxs n ARG 81 Ca -0.02 0.79 -0.29 0.00 -0.77 0.00 0.00 57.85 57.56 1wxs n ARG 81 Cb 0.51 -1.47 -0.15 0.00 -1.02 0.00 0.00 32.46 30.32 1wxs n ARG 81 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1wxs s VAL 82 N -0.92 0.71 0.00 1.55 1.01 -1.26 -5.06 120.40 116.43 1wxs s VAL 82 Ca 0.00 -1.08 0.00 0.00 0.00 0.00 0.00 61.98 60.90 1wxs s VAL 82 Cb 0.00 -1.42 0.00 0.00 0.00 0.00 0.00 36.38 34.96 1wxs s VAL 82 CO 0.00 -0.51 0.02 0.61 0.00 0.00 0.00 175.10 175.22