#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 3.83 -0.16 1.61 0.04 -1.26 -5.04 135.00 134.02 1wxs s PRO -3 Ca 0.00 1.81 -0.04 0.00 0.04 0.00 0.00 61.00 62.80 1wxs s PRO -3 Cb 0.00 -2.48 -0.03 0.00 0.04 0.00 0.00 34.50 32.03 1wxs s PRO -3 CO 0.00 -0.50 -0.03 -0.51 0.04 0.00 0.00 177.00 176.00 1wxs s LEU -2 N -2.89 3.27 0.00 -3.56 1.02 -1.26 -4.99 118.68 110.28 1wxs s LEU -2 Ca 0.62 -0.13 0.00 0.00 0.02 0.00 0.00 54.13 54.64 1wxs s LEU -2 Cb -0.29 -1.80 0.00 0.00 0.02 0.00 0.00 46.19 44.12 1wxs s LEU -2 CO 0.36 0.15 0.00 0.61 0.02 0.00 0.00 176.35 177.49 1wxs n GLY -1 N 3.65 -0.40 3.58 -3.19 0.00 -1.26 -5.19 105.19 102.37 1wxs n GLY -1 Ca -0.17 0.47 -0.12 0.00 0.00 0.00 0.00 46.02 46.20 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 0.00 0.43 -0.09 1.61 0.01 -1.26 -5.10 113.70 109.29 1wxs s SER 0 Ca 0.00 -1.25 -0.08 0.00 1.31 0.00 0.00 55.95 55.93 1wxs s SER 0 Cb 0.00 0.68 -0.05 0.00 0.21 0.00 0.00 66.02 66.86 1wxs s SER 0 CO 0.00 -1.33 -0.18 0.23 0.41 0.00 0.00 173.24 172.38 1wxs n MET 1 N -0.50 0.28 -3.08 12.44 2.81 -1.26 -4.95 117.12 122.86 1wxs n MET 1 Ca -0.02 0.12 -0.42 0.00 -1.81 0.00 0.00 57.70 55.57 1wxs n MET 1 Cb 0.61 -0.98 -0.06 0.00 -0.71 0.00 0.00 33.22 32.08 1wxs n MET 1 CO 0.00 0.00 0.00 -1.12 1.51 0.00 0.00 175.97 176.36 1wxs s SER 2 N -6.11 6.40 0.06 7.83 0.01 -1.26 -5.03 113.70 115.60 1wxs s SER 2 Ca -0.17 -0.02 -0.06 0.00 1.31 0.00 0.00 55.95 57.01 1wxs s SER 2 Cb 0.05 -2.34 -0.01 0.00 0.21 0.00 0.00 66.02 63.93 1wxs s SER 2 CO 0.23 -0.70 0.11 -0.54 0.41 0.00 0.00 173.24 172.75 1wxs s LYS 3 N 2.84 0.69 0.35 12.44 1.02 -1.26 -2.56 119.74 133.27 1wxs s LYS 3 Ca 0.25 -0.93 -0.08 0.00 0.02 0.00 0.00 55.97 55.23 1wxs s LYS 3 Cb -0.14 0.27 0.02 0.00 -0.52 0.00 0.00 37.83 37.46 1wxs s LYS 3 CO 0.17 -0.18 0.60 0.14 -0.92 0.00 0.00 175.35 175.16 1wxs s VAL 4 N -3.36 0.00 0.71 3.17 -7.23 -0.76 -4.89 120.40 108.04 1wxs s VAL 4 Ca 0.01 -1.35 -0.06 0.00 -1.81 0.00 0.00 61.98 58.77 1wxs s VAL 4 Cb 0.03 -2.70 0.07 0.00 0.56 0.00 0.00 36.38 34.34 1wxs s VAL 4 CO -0.08 0.00 1.01 -0.94 -0.31 0.00 0.00 175.10 174.78 1wxs s SER 5 N -3.16 4.74 -0.28 4.85 1.04 -1.26 -1.17 113.70 118.46 1wxs s SER 5 Ca 0.24 0.36 -0.01 0.00 0.48 0.00 0.00 55.95 57.02 1wxs s SER 5 Cb -0.02 -0.98 0.17 0.00 0.10 0.00 0.00 66.02 65.29 1wxs s SER 5 CO 0.16 -1.63 0.52 0.12 0.98 0.00 0.00 173.24 173.39 1wxs s PHE 6 N -3.23 -1.33 -0.37 5.02 2.19 -0.94 -4.63 117.98 114.67 1wxs s PHE 6 Ca 0.61 1.37 -0.20 0.00 0.33 0.00 0.00 56.93 59.04 1wxs s PHE 6 Cb -0.10 0.36 0.01 0.00 -1.31 0.00 0.00 43.02 41.97 1wxs s PHE 6 CO 0.45 -0.83 0.62 0.15 1.83 0.00 0.00 175.22 177.44 1wxs s LYS 7 N 2.74 3.58 -0.45 10.12 -0.14 0.91 -0.11 119.74 136.40 1wxs s LYS 7 Ca 0.18 -0.07 0.03 0.00 -1.36 0.00 0.00 55.97 54.75 1wxs s LYS 7 Cb -0.15 -3.84 0.12 0.00 -1.68 0.00 0.00 37.83 32.28 1wxs s LYS 7 CO -0.20 -0.79 0.20 0.42 -0.76 0.00 0.00 175.35 174.22 1wxs s ILE 8 N 2.70 2.10 -0.05 2.17 1.09 0.93 -0.67 121.20 129.48 1wxs s ILE 8 Ca 0.23 -2.79 -0.24 0.00 -1.10 0.00 0.00 60.65 56.75 1wxs s ILE 8 Cb -0.14 -2.49 -0.04 0.00 -1.06 0.00 0.00 42.46 38.73 1wxs s ILE 8 CO 0.16 -0.77 0.74 0.42 -0.10 0.00 0.00 174.94 175.39 1wxs s THR 9 N 0.25 5.00 -0.05 2.92 -4.23 -0.90 -3.91 115.64 114.71 1wxs s THR 9 Ca 0.15 1.54 0.06 0.00 -1.18 0.00 0.00 61.69 62.26 1wxs s THR 9 Cb -0.24 -4.08 -0.24 0.00 1.34 0.00 0.00 72.50 69.28 1wxs s THR 9 CO -0.03 0.25 0.62 0.17 -0.54 0.00 0.00 174.62 175.09 1wxs h LEU 10 N 6.67 0.15 0.00 4.79 8.10 -1.87 -1.15 115.31 132.00 1wxs h LEU 10 Ca -0.41 -0.32 0.00 0.00 0.11 0.00 0.00 57.88 57.26 1wxs h LEU 10 Cb 1.20 -0.05 0.00 0.00 -0.44 0.00 0.00 40.66 41.37 1wxs h LEU 10 CO 0.75 1.28 -0.81 0.41 -4.11 0.00 0.00 178.44 175.96 1wxs n THR 11 N -3.22 0.00 -2.36 0.15 -1.04 -1.26 -4.61 114.28 101.94 1wxs n THR 11 Ca -0.20 0.00 -0.13 0.00 -2.04 0.00 0.00 64.05 61.67 1wxs n THR 11 Cb 1.05 -0.60 -0.01 0.00 -1.82 0.00 0.00 70.33 68.94 1wxs n THR 11 CO 0.00 0.00 0.00 -1.20 -0.64 0.00 0.00 175.07 173.23 1wxs n SER 12 N -2.03 -4.14 -4.92 8.00 7.64 -1.26 -4.94 113.62 111.98 1wxs n SER 12 Ca 0.00 0.18 -0.26 0.00 1.01 0.00 0.00 58.87 59.79 1wxs n SER 12 Cb 0.41 -3.52 0.00 0.00 -1.01 0.00 0.00 64.21 60.08 1wxs n SER 12 CO 0.00 0.00 0.00 -1.81 -3.01 0.00 0.00 175.04 170.22 1wxs s ASP 13 N -2.04 6.20 0.30 6.43 1.11 -1.26 -5.00 116.67 122.41 1wxs s ASP 13 Ca 0.00 0.80 0.08 0.00 0.18 0.00 0.00 52.55 53.61 1wxs s ASP 13 Cb 0.00 -2.14 0.46 0.00 1.07 0.00 0.00 42.92 42.32 1wxs s ASP 13 CO 0.00 -0.57 1.69 1.55 1.18 0.00 0.00 175.17 179.02 1wxs h PRO 14 N 0.30 0.14 0.06 8.23 0.13 -1.97 -3.32 132.00 135.57 1wxs h PRO 14 Ca -0.47 -0.07 0.00 0.00 -0.87 0.00 0.00 66.00 64.59 1wxs h PRO 14 Cb 1.21 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.33 1wxs h PRO 14 CO 0.61 0.58 -0.15 0.00 -0.23 0.00 0.00 178.00 178.82 1wxs h ARG 15 N 0.11 -0.22 -6.20 0.86 2.47 -2.01 -3.43 114.38 105.96 1wxs h ARG 15 Ca 0.00 0.01 -0.49 0.00 -1.26 0.00 0.00 59.98 58.25 1wxs h ARG 15 Cb 0.88 0.05 -0.03 0.00 -1.65 0.00 0.00 29.97 29.22 1wxs h ARG 15 CO 0.07 -0.15 -0.48 -0.51 0.56 0.00 0.00 179.97 179.46 1wxs s LEU 16 N -6.27 3.97 1.10 3.04 1.02 -1.25 -5.12 118.68 115.18 1wxs s LEU 16 Ca -0.05 -0.16 -0.16 0.00 0.02 0.00 0.00 54.13 53.79 1wxs s LEU 16 Cb 0.02 -2.53 0.24 0.00 0.02 0.00 0.00 46.19 43.94 1wxs s LEU 16 CO 0.17 -0.09 1.10 -2.16 0.02 0.00 0.00 176.35 175.39 1wxs s PRO 17 N -3.92 -0.41 0.49 1.29 0.04 -1.26 -4.40 135.00 126.84 1wxs s PRO 17 Ca 0.34 0.23 -0.03 0.00 0.04 0.00 0.00 61.00 61.59 1wxs s PRO 17 Cb -0.08 -1.67 -0.01 0.00 0.04 0.00 0.00 34.50 32.79 1wxs s PRO 17 CO 0.27 -3.23 0.75 1.52 0.04 0.00 0.00 177.00 176.35 1wxs s TYR 18 N -2.98 3.32 -0.25 0.56 -0.85 -1.26 -4.79 117.35 111.09 1wxs s TYR 18 Ca 0.68 0.47 -0.09 0.00 -0.52 0.00 0.00 57.07 57.61 1wxs s TYR 18 Cb -0.15 -2.41 -0.04 0.00 0.38 0.00 0.00 41.96 39.75 1wxs s TYR 18 CO 0.57 -0.45 0.12 0.15 -1.52 0.00 0.00 175.55 174.42 1wxs s LYS 19 N -4.70 3.82 -0.09 -3.49 3.01 -1.25 -5.01 119.74 112.02 1wxs s LYS 19 Ca 0.49 -0.39 0.01 0.00 -1.01 0.00 0.00 55.97 55.07 1wxs s LYS 19 Cb -0.10 -3.45 0.02 0.00 -1.01 0.00 0.00 37.83 33.28 1wxs s LYS 19 CO 0.41 -0.13 -0.09 0.54 0.51 0.00 0.00 175.35 176.59 1wxs s VAL 20 N 1.53 1.04 -0.05 3.17 0.11 -1.26 -0.05 120.40 124.89 1wxs s VAL 20 Ca 0.06 -0.36 0.01 0.00 -2.93 0.00 0.00 61.98 58.76 1wxs s VAL 20 Cb -0.15 -1.01 0.02 0.00 -1.53 0.00 0.00 36.38 33.71 1wxs s VAL 20 CO 0.06 0.35 -0.07 -0.76 -3.33 0.00 0.00 175.10 171.36 1wxs s LEU 21 N 1.20 1.40 0.38 2.54 1.43 0.84 -4.95 118.68 121.53 1wxs s LEU 21 Ca -0.05 -0.18 -0.24 0.00 -1.03 0.00 0.00 54.13 52.63 1wxs s LEU 21 Cb -0.14 -0.57 -0.10 0.00 0.03 0.00 0.00 46.19 45.42 1wxs s LEU 21 CO -0.03 -0.03 0.99 -0.44 0.23 0.00 0.00 176.35 177.07 1wxs s SER 22 N 0.88 6.99 0.07 2.29 0.01 -1.26 -2.22 113.70 120.46 1wxs s SER 22 Ca -0.11 1.88 -0.19 0.00 1.31 0.00 0.00 55.95 58.84 1wxs s SER 22 Cb -0.15 -2.57 0.04 0.00 0.21 0.00 0.00 66.02 63.55 1wxs s SER 22 CO 0.01 -0.32 0.44 0.68 0.41 0.00 0.00 173.24 174.46 1wxs s VAL 23 N -1.77 0.05 0.98 3.43 -7.23 -0.32 -4.87 120.40 110.66 1wxs s VAL 23 Ca 0.56 -0.42 -0.12 0.00 -1.81 0.00 0.00 61.98 60.19 1wxs s VAL 23 Cb -0.18 -1.01 0.17 0.00 0.56 0.00 0.00 36.38 35.92 1wxs s VAL 23 CO 0.23 -0.23 1.09 -2.16 -0.31 0.00 0.00 175.10 173.72 1wxs s PRO 24 N -2.86 0.62 0.12 4.82 0.04 -1.26 -1.84 135.00 134.64 1wxs s PRO 24 Ca -0.03 0.61 0.14 0.00 0.04 0.00 0.00 61.00 61.76 1wxs s PRO 24 Cb -0.00 -1.75 -0.10 0.00 0.04 0.00 0.00 34.50 32.69 1wxs s PRO 24 CO -0.05 -2.63 1.05 1.49 0.04 0.00 0.00 177.00 176.91 1wxs h GLU 25 N -1.82 0.00 -4.02 4.56 4.22 -1.84 -3.38 114.58 112.30 1wxs h GLU 25 Ca -0.53 0.00 -0.76 0.00 0.08 0.00 0.00 59.36 58.15 1wxs h GLU 25 Cb 1.32 0.00 -0.20 0.00 0.50 0.00 0.00 28.75 30.37 1wxs h GLU 25 CO 0.56 0.48 1.30 0.45 -2.18 0.00 0.00 179.01 179.62 1wxs n SER 26 N -3.07 5.38 -3.49 1.04 2.88 -1.26 -3.19 113.62 111.90 1wxs n SER 26 Ca -0.06 -3.07 -0.15 0.00 -1.33 0.00 0.00 58.87 54.27 1wxs n SER 26 Cb 0.85 -1.48 -0.04 0.00 -0.75 0.00 0.00 64.21 62.79 1wxs n SER 26 CO 0.00 0.00 0.00 0.28 -1.23 0.00 0.00 175.04 174.09 1wxs s THR 27 N 0.26 0.01 -0.32 2.46 -1.32 -1.26 -5.05 115.64 110.42 1wxs s THR 27 Ca 0.39 -0.06 -0.29 0.00 -1.21 0.00 0.00 61.69 60.52 1wxs s THR 27 Cb -0.00 -1.00 -0.01 0.00 -1.51 0.00 0.00 72.50 69.98 1wxs s THR 27 CO -0.00 -0.03 1.68 -2.16 -2.21 0.00 0.00 174.62 171.90 1wxs s PRO 28 N -2.47 3.49 0.06 7.08 0.04 -1.26 -1.13 135.00 140.81 1wxs s PRO 28 Ca -0.05 1.39 -0.36 0.00 0.04 0.00 0.00 61.00 62.01 1wxs s PRO 28 Cb -0.01 -4.13 -0.20 0.00 0.04 0.00 0.00 34.50 30.21 1wxs s PRO 28 CO -0.02 -1.67 1.57 0.35 0.04 0.00 0.00 177.00 177.28 1wxs h PHE 29 N 11.94 -1.16 -0.70 0.56 3.57 -1.81 -1.44 116.94 127.90 1wxs h PHE 29 Ca -0.33 -0.03 0.15 0.00 3.53 0.00 0.00 57.97 61.30 1wxs h PHE 29 Cb 1.15 0.38 -0.11 0.00 2.79 0.00 0.00 35.95 40.17 1wxs h PHE 29 CO 0.95 -0.72 0.15 0.00 -2.23 0.00 0.00 178.31 176.45 1wxs h THR 30 N -1.26 0.53 0.57 4.41 1.03 -1.77 0.23 112.91 116.64 1wxs h THR 30 Ca -0.13 -0.08 -0.02 0.00 -0.01 0.00 0.00 66.41 66.16 1wxs h THR 30 Cb 0.96 0.26 -0.01 0.00 -1.07 0.00 0.00 68.15 68.29 1wxs h THR 30 CO 0.21 0.04 -0.38 0.00 -0.01 0.00 0.00 175.52 175.38 1wxs h ALA 31 N 1.59 -1.16 -0.75 0.00 0.00 -1.87 -1.65 119.26 115.42 1wxs h ALA 31 Ca 0.39 -0.19 0.15 0.00 0.00 0.00 0.00 54.91 55.27 1wxs h ALA 31 Cb 0.65 0.52 -0.05 0.00 0.00 0.00 0.00 17.79 18.92 1wxs h ALA 31 CO -0.50 -1.14 0.50 0.28 0.00 0.00 0.00 179.25 178.39 1wxs h VAL 32 N -0.90 0.78 0.08 0.00 2.07 -0.79 0.25 116.25 117.74 1wxs h VAL 32 Ca -0.08 -0.13 -0.00 0.00 0.82 0.00 0.00 66.70 67.31 1wxs h VAL 32 Cb 0.73 0.37 0.00 0.00 -1.52 0.00 0.00 31.29 30.87 1wxs h VAL 32 CO 0.05 0.07 -0.04 0.25 0.02 0.00 0.00 177.57 177.93 1wxs h LEU 33 N 0.38 -0.09 -0.91 2.57 5.85 -0.14 -1.41 115.31 121.56 1wxs h LEU 33 Ca 0.37 0.00 0.05 0.00 0.84 0.00 0.00 57.88 59.14 1wxs h LEU 33 Cb 0.89 0.02 -0.06 0.00 0.37 0.00 0.00 40.66 41.88 1wxs h LEU 33 CO -0.11 -0.06 0.59 0.11 -0.34 0.00 0.00 178.44 178.62 1wxs h LYS 34 N -0.10 1.08 -0.14 1.25 1.79 -1.12 0.34 116.57 119.65 1wxs h LYS 34 Ca -0.01 -0.06 0.05 0.00 -2.18 0.00 0.00 60.65 58.44 1wxs h LYS 34 Cb 0.08 -0.24 -0.07 0.00 -1.58 0.00 0.00 32.23 30.42 1wxs h LYS 34 CO 0.02 0.71 -0.34 0.35 -1.08 0.00 0.00 179.45 179.11 1wxs h PHE 35 N 1.11 -0.95 -0.09 -1.35 3.57 -0.50 -1.35 116.94 117.39 1wxs h PHE 35 Ca 0.38 0.04 -0.20 0.00 3.53 0.00 0.00 57.97 61.71 1wxs h PHE 35 Cb 0.07 0.44 0.00 0.00 2.79 0.00 0.00 35.95 39.25 1wxs h PHE 35 CO -0.02 -0.41 -0.78 0.00 -2.23 0.00 0.00 178.31 174.88 1wxs h ALA 36 N 0.38 0.47 -0.79 2.41 0.00 -0.96 -3.24 119.26 117.53 1wxs h ALA 36 Ca 0.10 -0.62 0.18 0.00 0.00 0.00 0.00 54.91 54.56 1wxs h ALA 36 Cb 0.56 -0.04 -0.11 0.00 0.00 0.00 0.00 17.79 18.20 1wxs h ALA 36 CO -0.37 0.74 0.27 0.00 0.00 0.00 0.00 179.25 179.89 1wxs h ALA 37 N 0.78 1.12 -0.85 0.00 0.00 0.22 0.25 119.26 120.78 1wxs h ALA 37 Ca -0.05 0.16 0.11 0.00 0.00 0.00 0.00 54.91 55.13 1wxs h ALA 37 Cb 1.38 0.18 -0.06 0.00 0.00 0.00 0.00 17.79 19.28 1wxs h ALA 37 CO 0.14 -0.31 0.55 1.49 0.00 0.00 0.00 179.25 181.12 1wxs h GLU 38 N 0.34 0.75 -0.00 0.00 4.81 -1.27 0.23 114.58 119.44 1wxs h GLU 38 Ca 0.46 -0.05 0.00 0.00 -0.13 0.00 0.00 59.36 59.65 1wxs h GLU 38 Cb 0.80 -0.17 0.00 0.00 0.63 0.00 0.00 28.75 30.01 1wxs h GLU 38 CO -0.50 0.50 -0.25 -1.91 -0.73 0.00 0.00 179.01 176.12 1wxs n GLU 39 N -4.53 0.13 -0.61 1.92 4.07 0.67 -3.56 120.64 118.74 1wxs n GLU 39 Ca 0.15 -0.05 0.04 0.00 -0.06 0.00 0.00 57.16 57.23 1wxs n GLU 39 Cb 0.36 -1.50 0.26 0.00 -0.06 0.00 0.00 31.44 30.50 1wxs n GLU 39 CO 0.00 0.00 0.00 1.19 -0.06 0.00 0.00 177.13 178.26 1wxs n PHE 40 N -1.39 1.42 -1.49 4.31 3.72 0.73 -4.85 117.46 119.91 1wxs n PHE 40 Ca 0.08 -0.53 -0.13 0.00 -0.05 0.00 0.00 57.45 56.82 1wxs n PHE 40 Cb 0.33 -0.39 -0.05 0.00 -0.94 0.00 0.00 39.48 38.42 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 0.36 -0.93 -4.44 -1.08 4.81 -1.20 -4.80 118.16 110.88 1wxs n LYS 41 Ca 0.20 0.92 -0.23 0.00 -0.87 0.00 0.00 58.31 58.33 1wxs n LYS 41 Cb 0.90 -5.00 -0.10 0.00 0.02 0.00 0.00 35.03 30.85 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 -2.51 2.27 0.00 3.15 -7.23 -0.72 -5.06 120.40 110.30 1wxs s VAL 42 Ca 0.00 -2.34 0.00 0.00 -1.81 0.00 0.00 61.98 57.83 1wxs s VAL 42 Cb 0.00 -2.27 0.00 0.00 0.56 0.00 0.00 36.38 34.67 1wxs s VAL 42 CO 0.00 -0.43 0.00 -0.81 -0.31 0.00 0.00 175.10 173.55 1wxs n PRO 43 N -0.57 -0.97 0.07 4.82 -0.04 -1.26 -3.38 135.00 133.67 1wxs n PRO 43 Ca -0.06 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.40 1wxs n PRO 43 Cb 0.60 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.06 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 3.00 -0.03 0.55 0.00 -1.26 -4.10 120.51 115.68 1wxs n ALA 44 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.31 1wxs n ALA 44 Cb 0.00 0.16 -0.11 0.00 0.00 0.00 0.00 19.45 19.51 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 -0.02 -1.03 0.00 0.00 -1.97 -3.33 119.26 112.91 1wxs h ALA 45 Ca 0.00 -0.33 -0.76 0.00 0.00 0.00 0.00 54.91 53.82 1wxs h ALA 45 Cb 0.00 0.01 -0.24 0.00 0.00 0.00 0.00 17.79 17.56 1wxs h ALA 45 CO 0.00 -0.17 1.21 0.25 0.00 0.00 0.00 179.25 180.54 1wxs n THR 46 N -4.78 5.11 -4.04 0.00 -2.24 -1.26 -4.97 114.28 102.10 1wxs n THR 46 Ca -0.09 -5.05 -0.25 0.00 -2.27 0.00 0.00 64.05 56.39 1wxs n THR 46 Cb 0.33 -1.56 -0.05 0.00 -2.10 0.00 0.00 70.33 66.95 1wxs n THR 46 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 1wxs s SER 47 N -0.87 4.54 -0.26 3.42 1.04 -1.25 -4.26 113.70 116.06 1wxs s SER 47 Ca 0.46 -1.10 -0.01 0.00 0.48 0.00 0.00 55.95 55.79 1wxs s SER 47 Cb 0.27 -0.26 0.15 0.00 0.10 0.00 0.00 66.02 66.27 1wxs s SER 47 CO -0.21 -0.68 0.40 0.00 0.98 0.00 0.00 173.24 173.73 1wxs s ALA 48 N -2.63 -1.20 -0.03 5.32 0.00 -0.98 -4.67 121.76 117.57 1wxs s ALA 48 Ca 0.39 0.73 0.06 0.00 0.00 0.00 0.00 51.96 53.14 1wxs s ALA 48 Cb 0.02 -1.84 -0.02 0.00 0.00 0.00 0.00 23.12 21.27 1wxs s ALA 48 CO 0.22 -1.43 -0.19 -1.50 0.00 0.00 0.00 175.76 172.85 1wxs s ILE 49 N 2.56 2.64 0.08 0.00 -1.16 -1.26 -0.18 121.20 123.87 1wxs s ILE 49 Ca 0.12 -0.93 -0.07 0.00 -0.51 0.00 0.00 60.65 59.26 1wxs s ILE 49 Cb -0.14 -2.00 -0.01 0.00 0.61 0.00 0.00 42.46 40.91 1wxs s ILE 49 CO -0.21 0.55 0.14 0.27 -2.81 0.00 0.00 174.94 172.88 1wxs s ILE 50 N -0.71 0.16 1.27 2.00 -4.36 -0.10 -4.38 121.20 115.07 1wxs s ILE 50 Ca 0.11 -1.30 -0.19 0.00 -0.26 0.00 0.00 60.65 59.01 1wxs s ILE 50 Cb -0.10 -1.34 0.29 0.00 1.25 0.00 0.00 42.46 42.55 1wxs s ILE 50 CO 0.01 -0.72 0.65 0.41 0.24 0.00 0.00 174.94 175.53 1wxs n THR 51 N 0.04 0.00 -0.03 8.37 -1.04 -0.74 -0.31 114.28 120.57 1wxs n THR 51 Ca -0.15 -0.06 -0.09 0.00 -2.04 0.00 0.00 64.05 61.70 1wxs n THR 51 Cb 0.62 -0.79 -0.03 0.00 -1.82 0.00 0.00 70.33 68.31 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 -3.18 0.00 0.24 8.00 -1.24 -0.82 -1.37 115.58 117.22 1wxs h ASN 52 Ca -0.36 0.03 -0.02 0.00 0.71 0.00 0.00 56.30 56.66 1wxs h ASN 52 Cb 1.11 0.04 -0.00 0.00 0.73 0.00 0.00 38.32 40.19 1wxs h ASN 52 CO 0.23 0.03 -0.08 -0.78 -1.29 0.00 0.00 177.43 175.54 1wxs h ASP 53 N 0.10 0.00 0.00 1.15 3.58 -1.90 -3.46 116.42 115.89 1wxs h ASP 53 Ca 0.08 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.53 1wxs h ASP 53 Cb 0.07 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.12 1wxs h ASP 53 CO -0.10 0.08 0.00 0.61 -2.88 0.00 0.00 179.24 176.95 1wxs n GLY 54 N -0.90 1.29 3.79 -0.78 0.00 -0.51 -5.10 105.19 102.97 1wxs n GLY 54 Ca -0.02 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.63 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 -2.00 4.33 1.15 -0.61 1.01 -1.26 -4.75 121.20 119.07 1wxs s ILE 55 Ca 0.00 1.66 -0.17 0.00 0.00 0.00 0.00 60.65 62.14 1wxs s ILE 55 Cb 0.00 -4.01 0.17 0.00 0.01 0.00 0.00 42.46 38.63 1wxs s ILE 55 CO 0.00 0.24 0.29 0.61 0.00 0.00 0.00 174.94 176.09 1wxs n GLY 56 N 0.83 -2.41 3.10 6.18 0.00 -1.26 -1.79 105.19 109.84 1wxs n GLY 56 Ca -0.01 -0.92 -0.13 0.00 0.00 0.00 0.00 46.02 44.96 1wxs n GLY 56 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1wxs s ILE 57 N -2.28 0.66 -0.53 -0.61 -1.09 -1.26 -4.63 121.20 111.46 1wxs s ILE 57 Ca 0.60 -1.31 -0.15 0.00 -2.23 0.00 0.00 60.65 57.56 1wxs s ILE 57 Cb -0.16 -0.92 0.13 0.00 -1.58 0.00 0.00 42.46 39.94 1wxs s ILE 57 CO 0.66 -0.47 0.48 0.20 -1.23 0.00 0.00 174.94 174.58 1wxs s ASN 58 N -1.94 6.12 0.00 3.58 0.02 -1.26 -4.91 114.94 116.56 1wxs s ASN 58 Ca -0.04 -1.82 0.14 0.00 -1.02 0.00 0.00 52.86 50.12 1wxs s ASN 58 Cb -0.07 -2.18 0.61 0.00 0.02 0.00 0.00 41.25 39.64 1wxs s ASN 58 CO -0.00 -0.83 1.42 -0.81 0.02 0.00 0.00 177.10 176.89 1wxs n PRO 59 N 5.18 0.05 -2.84 -0.60 -0.04 -1.26 -3.94 135.00 131.56 1wxs n PRO 59 Ca -0.13 0.24 -0.43 0.00 -0.04 0.00 0.00 63.50 63.14 1wxs n PRO 59 Cb 0.40 -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 -1.44 5.40 -3.81 0.55 0.00 -1.26 -3.84 120.51 116.11 1wxs n ALA 60 Ca 0.04 -4.70 0.14 0.00 0.00 0.00 0.00 53.44 48.92 1wxs n ALA 60 Cb 0.15 -2.41 0.01 0.00 0.00 0.00 0.00 19.45 17.19 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 1.41 0.14 -2.66 0.00 6.02 -1.25 -5.13 117.38 115.91 1wxs n GLN 61 Ca 0.32 -0.62 -0.31 0.00 -0.01 0.00 0.00 57.00 56.38 1wxs n GLN 61 Cb 0.32 1.02 -0.04 0.00 1.02 0.00 0.00 30.24 32.57 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 -2.04 4.63 0.09 5.09 -4.23 -1.26 -3.18 115.64 114.74 1wxs s THR 62 Ca 0.24 0.99 -0.33 0.00 -1.18 0.00 0.00 61.69 61.40 1wxs s THR 62 Cb -0.01 -3.71 -0.15 0.00 1.34 0.00 0.00 72.50 69.98 1wxs s THR 62 CO -0.01 -0.56 1.59 0.00 -0.54 0.00 0.00 174.62 175.10 1wxs h ALA 63 N 1.22 -0.95 -0.61 3.99 0.00 -1.28 -1.03 119.26 120.60 1wxs h ALA 63 Ca -0.47 -0.15 0.12 0.00 0.00 0.00 0.00 54.91 54.41 1wxs h ALA 63 Cb 1.18 0.63 -0.10 0.00 0.00 0.00 0.00 17.79 19.50 1wxs h ALA 63 CO 0.63 -1.08 0.04 0.78 0.00 0.00 0.00 179.25 179.62 1wxs h GLY 64 N -0.88 0.68 0.76 0.00 0.00 -1.73 0.31 103.07 102.21 1wxs h GLY 64 Ca -0.04 0.05 0.03 0.00 0.00 0.00 0.00 47.33 47.38 1wxs h GLY 64 CO -0.07 -0.18 0.16 3.43 0.00 0.00 0.00 176.54 179.88 1wxs h ASN 65 N 0.15 0.21 0.52 0.19 4.21 -1.75 -1.00 115.58 118.11 1wxs h ASN 65 Ca 0.32 0.03 -0.06 0.00 1.21 0.00 0.00 56.30 57.80 1wxs h ASN 65 Cb 0.51 -0.01 -0.01 0.00 -1.12 0.00 0.00 38.32 37.69 1wxs h ASN 65 CO -0.49 0.16 -0.29 0.58 -1.29 0.00 0.00 177.43 176.10 1wxs h VAL 66 N 0.33 0.92 -0.25 2.81 2.07 -0.03 0.45 116.25 122.56 1wxs h VAL 66 Ca 0.16 -1.11 -0.17 0.00 0.82 0.00 0.00 66.70 66.40 1wxs h VAL 66 Cb 0.10 1.65 -0.00 0.00 -1.52 0.00 0.00 31.29 31.52 1wxs h VAL 66 CO -0.14 0.28 -0.53 0.15 0.02 0.00 0.00 177.57 177.36 1wxs h PHE 67 N 0.00 0.92 0.00 1.57 3.57 0.59 -2.79 116.94 120.81 1wxs h PHE 67 Ca -0.00 -0.32 0.00 0.00 3.53 0.00 0.00 57.97 61.18 1wxs h PHE 67 Cb 0.63 -0.18 0.00 0.00 2.79 0.00 0.00 35.95 39.19 1wxs h PHE 67 CO 0.00 1.11 -0.61 -0.11 -2.23 0.00 0.00 178.31 176.47 1wxs n LEU 68 N -3.99 0.60 0.03 0.59 0.00 -0.48 -1.32 117.00 112.42 1wxs n LEU 68 Ca -0.04 0.13 -0.08 0.00 0.00 0.00 0.00 56.01 56.02 1wxs n LEU 68 Cb 0.61 -0.21 -0.06 0.00 0.00 0.00 0.00 43.42 43.76 1wxs n LEU 68 CO 0.49 0.02 0.28 0.11 0.00 0.00 0.00 177.39 178.29 1wxs h LYS 69 N 0.00 -0.16 0.00 1.96 1.79 -0.81 -3.41 116.57 115.94 1wxs h LYS 69 Ca 0.00 0.01 -0.30 0.00 -2.18 0.00 0.00 60.65 58.18 1wxs h LYS 69 Cb 0.65 0.04 -0.06 0.00 -1.58 0.00 0.00 32.23 31.28 1wxs h LYS 69 CO 0.00 0.23 -2.15 0.72 -1.08 0.00 0.00 179.45 177.16 1wxs n HIS 70 N -4.86 0.00 0.00 -1.35 8.25 -1.06 -5.09 115.22 111.11 1wxs n HIS 70 Ca -0.06 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.40 1wxs n HIS 70 Cb 0.23 -0.79 0.00 0.00 1.12 0.00 0.00 29.99 30.55 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 2.44 4.26 0.33 -1.41 0.00 -0.44 -4.87 105.19 105.49 1wxs n GLY 71 Ca -0.35 -1.38 0.21 0.00 0.00 0.00 0.00 46.02 44.50 1wxs n GLY 71 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1wxs h SER 72 N 0.00 0.00 -2.24 1.61 4.64 -1.82 -3.39 113.55 112.34 1wxs h SER 72 Ca 0.00 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.79 1wxs h SER 72 Cb 0.00 0.00 -0.07 0.00 -0.31 0.00 0.00 62.40 62.02 1wxs h SER 72 CO 0.00 0.00 1.15 -0.70 -0.87 0.00 0.00 176.83 176.41 1wxs s GLU 73 N -4.10 3.02 0.35 4.77 2.56 -1.26 -0.06 118.70 123.98 1wxs s GLU 73 Ca -0.05 0.02 0.08 0.00 0.00 0.00 0.00 54.97 55.03 1wxs s GLU 73 Cb 0.12 -4.24 -0.07 0.00 2.00 0.00 0.00 34.13 31.94 1wxs s GLU 73 CO 0.37 -2.33 -0.06 -0.51 -0.56 0.00 0.00 175.26 172.17 1wxs s LEU 74 N 6.76 2.72 -0.27 2.70 1.02 0.16 -0.13 118.68 131.64 1wxs s LEU 74 Ca 0.45 -1.25 -0.13 0.00 0.02 0.00 0.00 54.13 53.22 1wxs s LEU 74 Cb -0.09 -0.91 0.10 0.00 0.02 0.00 0.00 46.19 45.30 1wxs s LEU 74 CO 0.17 -0.29 0.64 0.00 0.02 0.00 0.00 176.35 176.89 1wxs s ARG 75 N -3.66 0.62 0.25 1.70 1.70 0.57 -2.11 118.95 118.03 1wxs s ARG 75 Ca 0.33 1.26 -0.05 0.00 -0.47 0.00 0.00 55.73 56.80 1wxs s ARG 75 Cb 0.05 0.38 -0.05 0.00 -0.57 0.00 0.00 34.95 34.76 1wxs s ARG 75 CO 0.16 -0.17 0.51 0.42 -1.08 0.00 0.00 175.30 175.14 1wxs s ILE 76 N 2.09 5.05 0.08 4.99 1.09 -0.44 -0.93 121.20 133.15 1wxs s ILE 76 Ca -0.08 0.05 -0.22 0.00 -1.10 0.00 0.00 60.65 59.30 1wxs s ILE 76 Cb -0.08 -3.70 0.05 0.00 -1.06 0.00 0.00 42.46 37.67 1wxs s ILE 76 CO -0.19 -0.23 0.53 0.27 -0.10 0.00 0.00 174.94 175.22 1wxs s ILE 77 N -1.97 0.03 -0.41 2.92 -4.36 0.74 -4.68 121.20 113.47 1wxs s ILE 77 Ca 0.43 -0.23 -0.28 0.00 -0.26 0.00 0.00 60.65 60.31 1wxs s ILE 77 Cb -0.11 -1.02 -0.01 0.00 1.25 0.00 0.00 42.46 42.57 1wxs s ILE 77 CO 0.28 -0.13 1.74 -2.16 0.24 0.00 0.00 174.94 174.91 1wxs s PRO 78 N -2.94 3.21 0.20 0.37 0.04 -1.26 -2.31 135.00 132.31 1wxs s PRO 78 Ca -0.03 1.14 -0.11 0.00 0.04 0.00 0.00 61.00 62.04 1wxs s PRO 78 Cb -0.00 -4.21 0.26 0.00 0.04 0.00 0.00 34.50 30.59 1wxs s PRO 78 CO -0.06 -2.01 1.70 -0.09 0.04 0.00 0.00 177.00 176.59 1wxs h ARG 79 N 12.96 0.23 0.00 4.56 1.12 -1.83 -3.30 114.38 128.11 1wxs h ARG 79 Ca -0.31 -0.01 -0.11 0.00 -1.11 0.00 0.00 59.98 58.44 1wxs h ARG 79 Cb 1.16 -0.05 -0.22 0.00 -0.01 0.00 0.00 29.97 30.84 1wxs h ARG 79 CO 1.09 0.15 -0.71 -3.47 -3.11 0.00 0.00 179.97 173.91 1wxs n ASP 80 N -5.14 0.37 -3.03 -3.80 -0.08 -1.26 -5.05 116.55 98.56 1wxs n ASP 80 Ca 0.08 -1.93 -0.12 0.00 -1.51 0.00 0.00 54.79 51.31 1wxs n ASP 80 Cb 0.30 -0.16 0.01 0.00 2.34 0.00 0.00 41.12 43.61 1wxs n ASP 80 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 1wxs n ARG 81 N 0.26 -2.20 -3.61 -0.67 1.74 -1.25 -5.04 116.66 105.89 1wxs n ARG 81 Ca -0.01 1.90 -0.09 0.00 -0.77 0.00 0.00 57.85 58.88 1wxs n ARG 81 Cb 0.92 -3.95 -0.06 0.00 -1.02 0.00 0.00 32.46 28.35 1wxs n ARG 81 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 1wxs s VAL 82 N -1.82 0.00 0.00 1.55 0.11 -1.26 -5.16 120.40 113.82 1wxs s VAL 82 Ca 0.18 0.00 0.00 0.00 -2.93 0.00 0.00 61.98 59.23 1wxs s VAL 82 Cb -0.03 -1.00 0.00 0.00 -1.53 0.00 0.00 36.38 33.82 1wxs s VAL 82 CO 0.67 0.00 0.00 0.61 -3.33 0.00 0.00 175.10 173.05