#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1weq s SER 2 N 0.00 0.86 -0.08 1.61 0.15 -1.26 -5.07 113.70 109.91 1weq s SER 2 Ca 0.00 -0.64 -0.22 0.00 0.70 0.00 0.00 55.95 55.79 1weq s SER 2 Cb 0.00 0.05 -0.29 0.00 -1.71 0.00 0.00 66.02 64.07 1weq s SER 2 CO 0.00 -0.26 0.78 -1.28 1.20 0.00 0.00 173.24 173.67 1weq h SER 3 N 4.21 0.34 -4.39 5.45 0.87 -2.13 -3.51 113.55 114.39 1weq h SER 3 Ca -0.35 -0.92 0.00 0.00 -1.23 0.00 0.00 61.79 59.28 1weq h SER 3 Cb 1.19 -0.11 0.00 0.00 -0.44 0.00 0.00 62.40 63.05 1weq h SER 3 CO 0.45 1.36 0.00 0.61 -0.53 0.00 0.00 176.83 178.72 1weq n GLY 4 N 1.66 -2.70 0.13 5.77 0.00 -1.26 -4.77 105.19 104.01 1weq n GLY 4 Ca -0.16 -1.73 -0.23 0.00 0.00 0.00 0.00 46.02 43.90 1weq n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1weq n SER 5 N -0.20 1.98 -4.26 1.61 2.88 -1.26 -4.98 113.62 109.40 1weq n SER 5 Ca 0.00 0.22 -0.36 0.00 -1.33 0.00 0.00 58.87 57.40 1weq n SER 5 Cb 0.00 -0.78 -0.04 0.00 -0.75 0.00 0.00 64.21 62.64 1weq n SER 5 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1weq n SER 6 N -3.88 -2.33 -4.71 -3.46 7.64 -1.26 -4.87 113.62 100.75 1weq n SER 6 Ca -0.41 -1.07 -0.33 0.00 1.01 0.00 0.00 58.87 58.07 1weq n SER 6 Cb 0.90 -2.50 0.13 0.00 -1.01 0.00 0.00 64.21 61.72 1weq n SER 6 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1weq s GLY 7 N -3.51 2.00 0.67 0.23 0.00 -1.26 -4.99 107.32 100.46 1weq s GLY 7 Ca 0.61 0.70 -0.12 0.00 0.00 0.00 0.00 44.72 45.91 1weq s GLY 7 CO 0.95 1.11 1.05 1.85 0.00 0.00 0.00 173.10 178.06 1weq s GLU 8 N -4.33 3.08 0.28 2.90 2.56 -1.26 -5.07 118.70 116.85 1weq s GLU 8 Ca 0.70 0.97 0.08 0.00 0.00 0.00 0.00 54.97 56.72 1weq s GLU 8 Cb -0.25 -2.01 -0.04 0.00 2.00 0.00 0.00 34.13 33.83 1weq s GLU 8 CO 0.52 -0.99 0.11 -0.48 -0.56 0.00 0.00 175.26 173.85 1weq s LEU 9 N -5.34 3.44 -0.18 2.70 0.05 -1.26 -5.05 118.68 113.05 1weq s LEU 9 Ca 0.58 -0.52 -0.40 0.00 0.05 0.00 0.00 54.13 53.84 1weq s LEU 9 Cb -0.14 -1.96 -0.17 0.00 -2.05 0.00 0.00 46.19 41.87 1weq s LEU 9 CO 0.52 -0.08 1.57 -0.62 -0.55 0.00 0.00 176.35 177.19 1weq n GLU 10 N -1.06 0.97 0.14 1.48 -0.58 -1.26 -4.81 120.64 115.51 1weq n GLU 10 Ca -0.06 0.35 0.12 0.00 -0.42 0.00 0.00 57.16 57.15 1weq n GLU 10 Cb 0.59 -1.99 0.51 0.00 -0.57 0.00 0.00 31.44 29.97 1weq n GLU 10 CO 0.00 0.00 0.00 -0.35 -0.48 0.00 0.00 177.13 176.30 1weq n PRO 11 N 4.19 0.21 -1.38 3.49 -0.04 -1.26 -3.16 135.00 137.04 1weq n PRO 11 Ca 0.24 0.44 -0.33 0.00 -0.04 0.00 0.00 63.50 63.81 1weq n PRO 11 Cb 0.12 -1.90 0.06 0.00 -0.04 0.00 0.00 33.50 31.75 1weq n PRO 11 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1weq n GLY 12 N -0.03 5.54 3.23 0.55 0.00 -1.26 -4.84 105.19 108.38 1weq n GLY 12 Ca 0.02 -2.17 -0.42 0.00 0.00 0.00 0.00 46.02 43.45 1weq n GLY 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1weq s ALA 13 N -3.54 4.02 -0.26 4.61 0.00 -1.19 -5.03 121.76 120.37 1weq s ALA 13 Ca 0.58 -3.43 -0.04 0.00 0.00 0.00 0.00 51.96 49.07 1weq s ALA 13 Cb 0.46 -3.18 0.01 0.00 0.00 0.00 0.00 23.12 20.42 1weq s ALA 13 CO -0.09 -2.20 -0.00 -0.06 0.00 0.00 0.00 175.76 173.41 1weq s PHE 14 N -0.25 3.09 0.23 0.00 0.40 -1.26 -5.10 117.98 115.08 1weq s PHE 14 Ca 0.20 -1.25 0.10 0.00 -0.60 0.00 0.00 56.93 55.38 1weq s PHE 14 Cb -0.13 -2.14 -0.04 0.00 0.51 0.00 0.00 43.02 41.22 1weq s PHE 14 CO -0.07 -0.64 -0.11 -1.12 0.70 0.00 0.00 175.22 173.97 1weq s SER 15 N 1.41 4.09 -0.03 1.36 0.01 -1.26 -5.13 113.70 114.15 1weq s SER 15 Ca 0.02 -0.73 -0.09 0.00 1.31 0.00 0.00 55.95 56.45 1weq s SER 15 Cb -0.17 -0.61 -0.05 0.00 0.21 0.00 0.00 66.02 65.41 1weq s SER 15 CO -0.02 0.06 0.28 -1.83 0.41 0.00 0.00 173.24 172.15 1weq s GLU 16 N -3.20 3.65 0.05 12.44 1.03 -1.26 -5.10 118.70 126.32 1weq s GLU 16 Ca 0.27 0.08 0.03 0.00 0.03 0.00 0.00 54.97 55.38 1weq s GLU 16 Cb -0.07 -3.15 -0.04 0.00 -0.80 0.00 0.00 34.13 30.07 1weq s GLU 16 CO 0.16 0.70 0.03 -0.48 -1.33 0.00 0.00 175.26 174.34 1weq s LEU 17 N -1.32 3.63 -0.27 1.83 0.05 -1.26 -5.04 118.68 116.31 1weq s LEU 17 Ca 0.23 -0.04 -0.07 0.00 0.05 0.00 0.00 54.13 54.29 1weq s LEU 17 Cb -0.14 -2.25 -0.14 0.00 -2.05 0.00 0.00 46.19 41.61 1weq s LEU 17 CO 0.11 0.21 -0.30 -1.22 -0.55 0.00 0.00 176.35 174.60 1weq n TYR 18 N 0.83 0.00 -0.72 3.48 4.02 -1.26 -5.00 117.16 118.51 1weq n TYR 18 Ca -0.11 0.00 -0.33 0.00 -0.01 0.00 0.00 57.90 57.44 1weq n TYR 18 Cb 0.52 -0.99 0.15 0.00 -0.02 0.00 0.00 39.34 39.00 1weq n TYR 18 CO 0.00 0.00 0.00 1.04 -1.01 0.00 0.00 176.86 176.89 1weq n GLN 19 N -3.84 -1.39 -2.25 -0.72 1.13 -1.26 -4.84 117.38 104.21 1weq n GLN 19 Ca -0.51 -0.39 -0.42 0.00 -1.94 0.00 0.00 57.00 53.73 1weq n GLN 19 Cb 0.93 -1.60 -0.03 0.00 0.11 0.00 0.00 30.24 29.65 1weq n GLN 19 CO 0.00 0.00 0.00 1.03 -1.44 0.00 0.00 177.06 176.65 1weq s ARG 20 N -3.24 4.25 -0.31 -1.09 0.52 -1.26 -4.95 118.95 112.87 1weq s ARG 20 Ca 0.53 1.90 -0.29 0.00 -0.52 0.00 0.00 55.73 57.35 1weq s ARG 20 Cb -0.09 -3.74 -0.02 0.00 0.52 0.00 0.00 34.95 31.63 1weq s ARG 20 CO 0.66 -0.67 1.70 -0.47 0.02 0.00 0.00 175.30 176.53 1weq s TYR 21 N 3.15 1.96 -0.42 -0.53 6.14 -1.26 -4.94 117.35 121.45 1weq s TYR 21 Ca 0.63 0.60 0.02 0.00 0.64 0.00 0.00 57.07 58.95 1weq s TYR 21 Cb -0.28 -4.13 0.13 0.00 0.42 0.00 0.00 41.96 38.11 1weq s TYR 21 CO 0.23 -2.82 0.22 -0.98 0.64 0.00 0.00 175.55 172.84 1weq s ARG 22 N 5.30 1.12 -0.18 4.97 1.70 -1.26 -4.21 118.95 126.39 1weq s ARG 22 Ca 0.75 -1.83 -0.05 0.00 -0.47 0.00 0.00 55.73 54.14 1weq s ARG 22 Cb -0.22 -2.14 0.07 0.00 -0.57 0.00 0.00 34.95 32.09 1weq s ARG 22 CO 0.33 -1.16 0.13 -1.01 -1.08 0.00 0.00 175.30 172.50 1weq s HIS 23 N 0.56 0.06 -0.59 5.89 3.76 -1.12 -4.76 115.29 119.09 1weq s HIS 23 Ca 0.17 -0.17 -0.31 0.00 -0.15 0.00 0.00 55.06 54.61 1weq s HIS 23 Cb -0.24 -0.60 -0.13 0.00 1.11 0.00 0.00 32.58 32.72 1weq s HIS 23 CO -0.01 -0.54 2.42 0.00 -0.85 0.00 0.00 174.74 175.77 1weq n ASP 25 N 12.27 3.00 -4.82 0.00 2.03 -1.24 -5.01 116.55 122.79 1weq n ASP 25 Ca 0.47 -3.34 -0.29 0.00 0.52 0.00 0.00 54.79 52.15 1weq n ASP 25 Cb 0.29 -0.56 0.11 0.00 -0.72 0.00 0.00 41.12 40.24 1weq n ASP 25 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1weq s ALA 26 N -3.01 2.17 -0.01 -1.67 0.00 -1.26 -4.79 121.76 113.19 1weq s ALA 26 Ca 0.41 -0.47 -0.25 0.00 0.00 0.00 0.00 51.96 51.65 1weq s ALA 26 Cb 0.35 -3.03 -0.19 0.00 0.00 0.00 0.00 23.12 20.25 1weq s ALA 26 CO 0.04 -1.93 1.28 -1.00 0.00 0.00 0.00 175.76 174.15 1weq h PRO 27 N -1.24 0.06 -4.34 0.00 0.13 -1.94 -3.45 132.00 121.23 1weq h PRO 27 Ca -0.48 -0.03 -0.35 0.00 -0.87 0.00 0.00 66.00 64.26 1weq h PRO 27 Cb 1.31 0.00 -0.30 0.00 0.13 0.00 0.00 31.00 32.15 1weq h PRO 27 CO 0.62 0.53 -0.76 0.42 -0.23 0.00 0.00 178.00 178.58 1weq s ILE 28 N -4.26 0.49 0.09 -3.56 -1.09 -1.25 -5.14 121.20 106.48 1weq s ILE 28 Ca -0.16 -0.23 0.05 0.00 -2.23 0.00 0.00 60.65 58.08 1weq s ILE 28 Cb 0.02 -0.44 -0.04 0.00 -1.58 0.00 0.00 42.46 40.43 1weq s ILE 28 CO 0.69 0.15 0.00 0.00 -1.23 0.00 0.00 174.94 174.56 1weq n LEU 30 N 0.53 0.09 -4.53 0.00 4.77 -1.26 -4.99 117.00 111.60 1weq n LEU 30 Ca -0.11 -0.00 -0.46 0.00 -0.03 0.00 0.00 56.01 55.41 1weq n LEU 30 Cb 0.52 0.02 -0.05 0.00 -2.33 0.00 0.00 43.42 41.58 1weq n LEU 30 CO 0.39 0.03 1.84 0.00 -1.33 0.00 0.00 177.39 178.33 1weq n TYR 31 N -2.04 1.79 -0.31 -1.77 9.36 -1.26 -4.81 117.16 118.11 1weq n TYR 31 Ca -0.01 0.05 0.13 0.00 3.32 0.00 0.00 57.90 61.39 1weq n TYR 31 Cb 0.53 -2.64 0.26 0.00 -0.63 0.00 0.00 39.34 36.85 1weq n TYR 31 CO 0.00 0.00 0.00 0.39 0.22 0.00 0.00 176.86 177.47 1weq n GLU 32 N 8.54 -0.07 -0.31 2.98 4.71 -1.26 -0.43 120.64 134.80 1weq n GLU 32 Ca 0.35 1.36 -0.11 0.00 -0.01 0.00 0.00 57.16 58.74 1weq n GLU 32 Cb 0.36 -2.15 -0.10 0.00 -1.01 0.00 0.00 31.44 28.54 1weq n GLU 32 CO 0.00 0.00 0.00 0.37 0.09 0.00 0.00 177.13 177.59 1weq h GLN 33 N 0.00 -0.12 -2.32 3.49 5.75 -2.00 -3.46 115.11 116.45 1weq h GLN 33 Ca 0.54 0.01 0.00 0.00 -0.15 0.00 0.00 58.65 59.05 1weq h GLN 33 Cb 1.11 0.03 0.00 0.00 1.07 0.00 0.00 27.48 29.68 1weq h GLN 33 CO -0.85 -0.08 0.00 0.41 -2.65 0.00 0.00 178.83 175.65 1weq n GLY 34 N -1.28 0.60 1.92 2.39 0.00 0.43 -5.07 105.19 104.18 1weq n GLY 34 Ca 0.00 -0.41 -0.03 0.00 0.00 0.00 0.00 46.02 45.58 1weq n GLY 34 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1weq n ARG 35 N -1.16 0.47 -0.69 1.61 1.85 -1.26 -5.02 116.66 112.46 1weq n ARG 35 Ca 0.00 -0.96 -0.06 0.00 -1.00 0.00 0.00 57.85 55.83 1weq n ARG 35 Cb 0.50 1.23 -0.09 0.00 -1.05 0.00 0.00 32.46 33.06 1weq n ARG 35 CO 0.00 0.00 0.00 -0.40 -0.01 0.00 0.00 177.63 177.22 1weq n ASP 36 N -1.13 4.57 -4.56 2.89 5.75 -1.26 -4.77 116.55 118.04 1weq n ASP 36 Ca -0.03 -2.29 -0.40 0.00 -0.01 0.00 0.00 54.79 52.06 1weq n ASP 36 Cb 0.30 -1.12 -0.10 0.00 -1.03 0.00 0.00 41.12 39.17 1weq n ASP 36 CO 0.00 0.00 0.00 -0.94 -0.11 0.00 0.00 177.20 176.15 1weq s SER 37 N 2.08 6.13 0.11 -1.12 1.04 -1.26 -4.96 113.70 115.72 1weq s SER 37 Ca 0.34 -0.14 0.03 0.00 0.48 0.00 0.00 55.95 56.66 1weq s SER 37 Cb 0.16 -2.17 -0.04 0.00 0.10 0.00 0.00 66.02 64.07 1weq s SER 37 CO 0.00 -0.23 -0.09 -0.36 0.98 0.00 0.00 173.24 173.55 1weq s PHE 38 N 1.90 1.06 0.25 5.02 0.40 -1.26 -4.95 117.98 120.40 1weq s PHE 38 Ca 0.10 -0.79 0.06 0.00 -0.60 0.00 0.00 56.93 55.71 1weq s PHE 38 Cb -0.16 -0.57 -0.03 0.00 0.51 0.00 0.00 43.02 42.76 1weq s PHE 38 CO 0.11 -0.03 0.25 -2.00 0.70 0.00 0.00 175.22 174.26 1weq s GLU 39 N -3.50 3.10 0.33 0.44 2.56 -0.33 -4.92 118.70 116.37 1weq s GLU 39 Ca 0.12 -0.95 0.19 0.00 0.00 0.00 0.00 54.97 54.32 1weq s GLU 39 Cb 0.02 -2.68 1.18 0.00 2.00 0.00 0.00 34.13 34.65 1weq s GLU 39 CO -0.02 0.41 1.36 -3.47 -0.56 0.00 0.00 175.26 172.98 1weq n ASP 40 N -1.26 0.29 -3.64 -1.70 2.03 -1.26 -4.48 116.55 106.53 1weq n ASP 40 Ca -0.08 1.40 -0.06 0.00 0.52 0.00 0.00 54.79 56.57 1weq n ASP 40 Cb 0.58 -0.68 -0.02 0.00 -0.72 0.00 0.00 41.12 40.28 1weq n ASP 40 CO 0.00 0.00 0.00 -1.83 -1.92 0.00 0.00 177.20 173.45 1weq s GLU 41 N -5.27 1.09 0.00 -0.67 1.03 -1.26 -4.94 118.70 108.68 1weq s GLU 41 Ca -0.08 -0.53 0.00 0.00 0.03 0.00 0.00 54.97 54.40 1weq s GLU 41 Cb 0.29 0.42 0.00 0.00 -0.80 0.00 0.00 34.13 34.04 1weq s GLU 41 CO 0.68 -0.49 0.00 0.41 -1.33 0.00 0.00 175.26 174.52 1weq n GLY 42 N -0.38 -0.02 0.30 -3.83 0.00 -1.26 -4.67 105.19 95.33 1weq n GLY 42 Ca -0.08 -2.28 0.07 0.00 0.00 0.00 0.00 46.02 43.73 1weq n GLY 42 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1weq h ARG 43 N 7.64 0.55 -1.51 1.61 0.11 -2.01 0.64 114.38 121.40 1weq h ARG 43 Ca 0.00 -0.03 -0.22 0.00 0.10 0.00 0.00 59.98 59.83 1weq h ARG 43 Cb 0.00 -0.12 -0.10 0.00 1.11 0.00 0.00 29.97 30.86 1weq h ARG 43 CO 0.00 0.36 0.29 0.91 0.10 0.00 0.00 179.97 181.63 1weq n TRP 44 N -4.91 1.10 -3.38 4.08 5.03 -1.26 -1.90 117.44 116.19 1weq n TRP 44 Ca 0.17 -1.53 -0.38 0.00 3.03 0.00 0.00 57.50 58.79 1weq n TRP 44 Cb 0.45 -0.75 -0.06 0.00 -1.03 0.00 0.00 31.31 29.92 1weq n TRP 44 CO 0.00 0.00 0.00 -0.98 -0.03 0.00 0.00 177.69 176.68 1weq s ARG 45 N -1.27 4.25 -0.41 -0.99 1.70 0.21 -1.18 118.95 121.26 1weq s ARG 45 Ca 0.22 0.39 -0.27 0.00 -0.47 0.00 0.00 55.73 55.60 1weq s ARG 45 Cb 0.17 -3.39 -0.05 0.00 -0.57 0.00 0.00 34.95 31.11 1weq s ARG 45 CO 0.01 0.28 2.18 -1.17 -1.08 0.00 0.00 175.30 175.52 1weq s LEU 46 N 0.26 3.41 -0.28 -1.89 2.96 -1.26 -3.79 118.68 118.09 1weq s LEU 46 Ca 0.24 1.24 -0.13 0.00 -0.22 0.00 0.00 54.13 55.26 1weq s LEU 46 Cb -0.15 -2.95 -0.04 0.00 0.50 0.00 0.00 46.19 43.55 1weq s LEU 46 CO 0.10 -2.37 0.30 -0.63 -1.32 0.00 0.00 176.35 172.43 1weq s ILE 47 N 9.84 5.23 0.07 6.68 1.01 0.27 -4.90 121.20 139.40 1weq s ILE 47 Ca 0.91 0.37 -0.14 0.00 0.00 0.00 0.00 60.65 61.79 1weq s ILE 47 Cb -0.22 -3.64 -0.06 0.00 0.01 0.00 0.00 42.46 38.55 1weq s ILE 47 CO 0.29 0.17 0.46 -0.76 0.00 0.00 0.00 174.94 175.10 1weq s LEU 48 N 1.94 4.41 0.74 2.97 1.43 -1.26 -2.27 118.68 126.63 1weq s LEU 48 Ca 0.11 0.98 -0.16 0.00 -1.03 0.00 0.00 54.13 54.03 1weq s LEU 48 Cb -0.16 -2.91 -0.03 0.00 0.03 0.00 0.00 46.19 43.13 1weq s LEU 48 CO 0.10 0.22 0.61 0.00 0.23 0.00 0.00 176.35 177.51 1weq n ALA 50 N -2.49 1.44 0.05 0.00 0.00 -0.69 -3.43 120.51 115.39 1weq n ALA 50 Ca 0.10 -1.00 -0.05 0.00 0.00 0.00 0.00 53.44 52.50 1weq n ALA 50 Cb 0.50 0.08 -0.03 0.00 0.00 0.00 0.00 19.45 20.00 1weq n ALA 50 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1weq h THR 51 N -0.48 0.00 0.00 0.00 2.02 -1.93 -3.37 112.91 109.15 1weq h THR 51 Ca -0.58 0.00 -0.34 0.00 0.77 0.00 0.00 66.41 66.26 1weq h THR 51 Cb 1.67 0.00 -0.06 0.00 -1.74 0.00 0.00 68.15 68.02 1weq h THR 51 CO -0.24 0.00 -2.28 0.00 0.37 0.00 0.00 175.52 173.36 1weq n GLY 53 N 2.33 0.56 0.29 0.00 0.00 -1.22 -4.96 105.19 102.19 1weq n GLY 53 Ca -0.38 -0.46 0.09 0.00 0.00 0.00 0.00 46.02 45.26 1weq n GLY 53 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1weq n SER 54 N 0.43 2.50 -4.14 1.61 7.64 -1.26 -4.78 113.62 115.62 1weq n SER 54 Ca -0.00 -3.20 -0.09 0.00 1.01 0.00 0.00 58.87 56.59 1weq n SER 54 Cb 0.52 -0.47 -0.10 0.00 -1.01 0.00 0.00 64.21 63.15 1weq n SER 54 CO 0.00 0.00 0.00 -1.00 -3.01 0.00 0.00 175.04 171.03 1weq s HIS 55 N -2.93 0.76 -0.20 1.43 3.76 -1.26 -5.03 115.29 111.83 1weq s HIS 55 Ca 0.35 -1.12 -0.08 0.00 -0.15 0.00 0.00 55.06 54.06 1weq s HIS 55 Cb 0.30 -0.47 0.09 0.00 1.11 0.00 0.00 32.58 33.61 1weq s HIS 55 CO 0.03 -0.40 0.44 0.20 -0.85 0.00 0.00 174.74 174.16 1weq s GLY 56 N -3.01 -0.39 0.20 -2.22 0.00 -1.26 -2.67 107.32 97.98 1weq s GLY 56 Ca 0.16 1.60 -0.12 0.00 0.00 0.00 0.00 44.72 46.36 1weq s GLY 56 CO -0.03 2.28 0.41 -1.08 0.00 0.00 0.00 173.10 174.67 1weq s THR 57 N 2.30 0.03 1.25 0.90 -1.32 -0.96 -2.38 115.64 115.47 1weq s THR 57 Ca -0.04 -1.23 -0.21 0.00 -1.21 0.00 0.00 61.69 59.00 1weq s THR 57 Cb -0.11 -1.88 0.32 0.00 -1.51 0.00 0.00 72.50 69.32 1weq s THR 57 CO -0.13 -0.15 0.91 1.41 -2.21 0.00 0.00 174.62 174.44 1weq n HIS 58 N -0.30 -3.76 -0.01 9.09 -0.00 -1.26 -0.56 115.22 118.41 1weq n HIS 58 Ca -0.06 -0.84 -0.00 0.00 -0.00 0.00 0.00 57.72 56.81 1weq n HIS 58 Cb 0.63 -1.11 -0.00 0.00 -0.00 0.00 0.00 29.99 29.50 1weq n HIS 58 CO 0.00 0.00 0.00 -0.09 -0.00 0.00 0.00 176.34 176.25 1weq h ARG 59 N 0.00 0.00 0.00 -0.41 1.12 -1.47 -3.29 114.38 110.33 1weq h ARG 59 Ca -0.37 0.00 -0.00 0.00 -1.11 0.00 0.00 59.98 58.49 1weq h ARG 59 Cb 1.20 0.00 -0.00 0.00 -0.01 0.00 0.00 29.97 31.16 1weq h ARG 59 CO 0.23 0.00 -0.01 0.22 -3.11 0.00 0.00 179.97 177.31 1weq h ASP 60 N -0.17 0.00 -0.15 -3.80 3.58 -1.89 -1.49 116.42 112.50 1weq h ASP 60 Ca 0.00 0.00 -0.13 0.00 0.42 0.00 0.00 57.03 57.32 1weq h ASP 60 Cb 0.05 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 41.09 1weq h ASP 60 CO 0.00 0.01 -0.37 0.00 -2.88 0.00 0.00 179.24 176.00 1weq n SER 62 N -4.05 2.03 -4.36 0.00 2.88 -0.56 -3.77 113.62 105.79 1weq n SER 62 Ca -0.01 -2.17 -0.39 0.00 -1.33 0.00 0.00 58.87 54.97 1weq n SER 62 Cb 0.51 -0.53 -0.05 0.00 -0.75 0.00 0.00 64.21 63.38 1weq n SER 62 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1weq n SER 63 N 0.13 -2.54 -4.66 -3.46 2.88 -1.02 -4.92 113.62 100.03 1weq n SER 63 Ca 0.05 -1.12 -0.25 0.00 -1.33 0.00 0.00 58.87 56.23 1weq n SER 63 Cb 0.46 -2.24 0.11 0.00 -0.75 0.00 0.00 64.21 61.78 1weq n SER 63 CO 0.00 0.00 0.00 -0.76 -1.23 0.00 0.00 175.04 173.05 1weq s LEU 64 N -7.26 2.93 0.25 2.46 1.43 -1.22 -5.08 118.68 112.20 1weq s LEU 64 Ca 0.76 -0.05 0.06 0.00 -1.03 0.00 0.00 54.13 53.87 1weq s LEU 64 Cb -0.43 -2.36 -0.03 0.00 0.03 0.00 0.00 46.19 43.40 1weq s LEU 64 CO 0.97 -1.90 0.30 -0.13 0.23 0.00 0.00 176.35 175.82 1weq s ARG 65 N -5.26 3.19 0.00 1.70 0.52 -1.26 -4.84 118.95 112.99 1weq s ARG 65 Ca 0.66 -0.91 0.16 0.00 -0.52 0.00 0.00 55.73 55.11 1weq s ARG 65 Cb -0.07 -2.74 0.90 0.00 0.52 0.00 0.00 34.95 33.57 1weq s ARG 65 CO 0.45 0.39 1.36 -0.35 0.02 0.00 0.00 175.30 177.17 1weq n PRO 66 N -1.33 0.44 -0.02 3.54 -0.04 -1.26 -2.37 135.00 133.97 1weq n PRO 66 Ca -0.08 0.03 -0.00 0.00 -0.04 0.00 0.00 63.50 63.41 1weq n PRO 66 Cb 0.58 -1.50 -0.05 0.00 -0.04 0.00 0.00 33.50 32.48 1weq n PRO 66 CO 0.00 0.00 0.00 0.27 -0.04 0.00 0.00 175.50 175.73 1weq n ASN 67 N -1.05 3.33 -4.62 3.54 6.94 -1.26 -4.98 115.26 117.16 1weq n ASN 67 Ca 0.11 0.00 -0.43 0.00 -0.02 0.00 0.00 54.58 54.24 1weq n ASN 67 Cb 0.07 0.98 -0.03 0.00 -2.36 0.00 0.00 39.78 38.44 1weq n ASN 67 CO 0.00 0.00 0.00 -0.55 -1.03 0.00 0.00 177.26 175.68 1weq s SER 68 N -3.37 5.84 -0.05 0.53 0.15 -1.00 -4.85 113.70 110.96 1weq s SER 68 Ca -0.03 2.12 -0.00 0.00 0.70 0.00 0.00 55.95 58.73 1weq s SER 68 Cb 0.03 -2.52 -0.26 0.00 -1.71 0.00 0.00 66.02 61.56 1weq s SER 68 CO 0.29 -1.62 0.64 0.07 1.20 0.00 0.00 173.24 173.81 1weq h LYS 69 N 13.33 0.19 -6.30 5.44 5.09 -1.93 -3.46 116.57 128.94 1weq h LYS 69 Ca -0.43 -0.33 -0.68 0.00 0.09 0.00 0.00 60.65 59.30 1weq h LYS 69 Cb 1.23 0.12 -0.20 0.00 0.10 0.00 0.00 32.23 33.49 1weq h LYS 69 CO 0.96 0.99 -0.73 -1.59 -2.09 0.00 0.00 179.45 176.99 1weq s LYS 70 N -2.59 2.53 0.16 0.07 -2.85 -1.26 -5.09 119.74 110.71 1weq s LYS 70 Ca -0.12 -0.70 0.09 0.00 -1.00 0.00 0.00 55.97 54.23 1weq s LYS 70 Cb 0.07 -2.46 -0.04 0.00 -2.06 0.00 0.00 37.83 33.34 1weq s LYS 70 CO 0.82 0.61 -0.20 -0.46 0.10 0.00 0.00 175.35 176.23 1weq s TRP 71 N -0.88 1.90 -0.08 1.78 -0.00 -1.26 -5.03 118.94 115.36 1weq s TRP 71 Ca 0.14 -0.44 0.04 0.00 -0.00 0.00 0.00 56.10 55.84 1weq s TRP 71 Cb -0.11 -0.96 -0.01 0.00 -0.00 0.00 0.00 33.47 32.40 1weq s TRP 71 CO 0.04 0.35 -0.22 -1.21 -0.00 0.00 0.00 176.95 175.91 1weq s GLU 72 N -2.68 2.85 1.13 5.86 2.02 -1.26 -1.70 118.70 124.91 1weq s GLU 72 Ca 0.16 -0.85 -0.13 0.00 0.02 0.00 0.00 54.97 54.17 1weq s GLU 72 Cb -0.07 -2.29 0.26 0.00 0.10 0.00 0.00 34.13 32.13 1weq s GLU 72 CO 0.07 0.30 1.04 0.00 0.02 0.00 0.00 175.26 176.69 1weq h ASN 74 N -2.45 -0.65 -1.12 0.00 -0.73 -1.92 0.21 115.58 108.92 1weq h ASN 74 Ca -0.60 0.00 0.35 0.00 1.87 0.00 0.00 56.30 57.93 1weq h ASN 74 Cb 1.33 0.17 -0.13 0.00 0.27 0.00 0.00 38.32 39.96 1weq h ASN 74 CO 0.52 -0.43 0.69 -0.08 -0.37 0.00 0.00 177.43 177.76 1weq h GLU 75 N -0.81 0.24 0.00 6.67 4.22 -1.93 -0.28 114.58 122.69 1weq h GLU 75 Ca -0.08 -0.01 -0.00 0.00 0.08 0.00 0.00 59.36 59.35 1weq h GLU 75 Cb 0.61 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.80 1weq h GLU 75 CO 0.13 0.16 -0.00 0.00 -2.18 0.00 0.00 179.01 177.11 1weq n LEU 77 N -4.63 -3.52 0.00 0.00 4.77 0.71 -4.75 117.00 109.57 1weq n LEU 77 Ca -0.09 0.45 0.04 0.00 -0.03 0.00 0.00 56.01 56.37 1weq n LEU 77 Cb 0.45 -0.90 0.24 0.00 -2.33 0.00 0.00 43.42 40.87 1weq n LEU 77 CO 0.32 -4.88 0.46 -0.81 -1.33 0.00 0.00 177.39 171.15 1weq n PRO 78 N 1.29 0.49 -0.99 3.23 -0.04 -1.26 -4.89 135.00 132.82 1weq n PRO 78 Ca 0.05 0.00 -0.34 0.00 -0.04 0.00 0.00 63.50 63.16 1weq n PRO 78 Cb 0.51 -1.25 -0.02 0.00 -0.04 0.00 0.00 33.50 32.69 1weq n PRO 78 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1weq n ALA 79 N -0.75 -2.36 -1.77 0.55 0.00 -1.26 -4.86 120.51 110.06 1weq n ALA 79 Ca 0.06 0.32 -0.38 0.00 0.00 0.00 0.00 53.44 53.44 1weq n ALA 79 Cb 0.03 -1.14 -0.06 0.00 0.00 0.00 0.00 19.45 18.28 1weq n ALA 79 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1weq s SER 80 N -0.65 7.32 0.24 0.00 0.15 -1.26 -4.85 113.70 114.64 1weq s SER 80 Ca 0.47 1.95 0.00 0.00 0.70 0.00 0.00 55.95 59.07 1weq s SER 80 Cb -0.67 -2.59 0.00 0.00 -1.71 0.00 0.00 66.02 61.04 1weq s SER 80 CO 0.40 -0.09 0.00 0.61 1.20 0.00 0.00 173.24 175.36 1weq n GLY 81 N 0.83 -3.43 3.55 9.45 0.00 -1.26 -4.71 105.19 109.63 1weq n GLY 81 Ca 0.01 -1.07 -0.35 0.00 0.00 0.00 0.00 46.02 44.61 1weq n GLY 81 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1weq s PRO 82 N -4.71 2.60 -0.08 1.61 0.04 -1.26 -4.93 135.00 128.28 1weq s PRO 82 Ca 0.00 0.32 -0.34 0.00 0.04 0.00 0.00 61.00 61.01 1weq s PRO 82 Cb 0.00 -4.61 -0.12 0.00 0.04 0.00 0.00 34.50 29.81 1weq s PRO 82 CO 0.00 -2.95 1.87 -1.13 0.04 0.00 0.00 177.00 174.83 1weq n SER 83 N 13.16 3.43 -4.07 6.66 3.41 -1.26 -4.96 113.62 129.99 1weq n SER 83 Ca 0.27 0.98 -0.28 0.00 -0.26 0.00 0.00 58.87 59.58 1weq n SER 83 Cb 0.50 -1.37 -0.17 0.00 -0.26 0.00 0.00 64.21 62.91 1weq n SER 83 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1weq s SER 84 N 3.91 2.39 0.00 4.04 0.01 -1.26 -4.97 113.70 117.82 1weq s SER 84 Ca 0.92 -0.42 0.00 0.00 1.31 0.00 0.00 55.95 57.76 1weq s SER 84 Cb -0.69 -1.08 0.00 0.00 0.21 0.00 0.00 66.02 64.46 1weq s SER 84 CO 0.51 0.04 0.00 0.61 0.41 0.00 0.00 173.24 174.81