#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 1.04 0.48 1.61 1.04 -1.26 -5.18 113.70 111.42 1weq s SER 2 Ca 0.00 -1.60 0.02 0.00 0.48 0.00 0.00 55.95 54.85 1weq s SER 2 Cb 0.00 0.49 -0.03 0.00 0.10 0.00 0.00 66.02 66.58 1weq s SER 2 CO 0.00 -0.98 0.02 -0.55 0.98 0.00 0.00 173.24 172.71 1weq s SER 3 N -3.28 3.88 0.00 7.02 0.15 -1.26 -5.17 113.70 115.05 1weq s SER 3 Ca 0.40 -1.61 0.00 0.00 0.70 0.00 0.00 55.95 55.44 1weq s SER 3 Cb 0.04 0.36 0.00 0.00 -1.71 0.00 0.00 66.02 64.71 1weq s SER 3 CO 0.21 -0.79 0.00 0.61 1.20 0.00 0.00 173.24 174.47 1weq n GLY 4 N -1.16 4.40 3.27 9.45 0.00 -1.26 -5.17 105.19 114.72 1weq n GLY 4 Ca -0.15 -1.82 -0.10 0.00 0.00 0.00 0.00 46.02 43.95 1weq n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1weq s SER 5 N 0.59 -0.10 -0.02 1.61 0.15 -1.26 -5.17 113.70 109.50 1weq s SER 5 Ca 0.00 -0.42 0.06 0.00 0.70 0.00 0.00 55.95 56.29 1weq s SER 5 Cb 0.00 0.42 -0.01 0.00 -1.71 0.00 0.00 66.02 64.71 1weq s SER 5 CO 0.00 -0.79 -0.20 -0.44 1.20 0.00 0.00 173.24 173.01 1weq s SER 6 N -2.76 2.33 0.93 5.45 0.01 -1.26 -5.13 113.70 113.27 1weq s SER 6 Ca 0.03 -0.36 -0.12 0.00 1.31 0.00 0.00 55.95 56.81 1weq s SER 6 Cb 0.03 -0.29 0.09 0.00 0.21 0.00 0.00 66.02 66.05 1weq s SER 6 CO -0.11 0.24 0.78 0.61 0.41 0.00 0.00 173.24 175.17 1weq n GLY 7 N 2.63 -1.19 3.62 3.44 0.00 -1.26 -5.04 105.19 107.40 1weq n GLY 7 Ca -0.15 -0.72 -0.13 0.00 0.00 0.00 0.00 46.02 45.02 1weq n GLY 7 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1weq s GLU 8 N -4.09 0.74 0.72 1.61 4.04 -1.26 -5.16 118.70 115.30 1weq s GLU 8 Ca 0.62 0.77 -0.15 0.00 0.04 0.00 0.00 54.97 56.25 1weq s GLU 8 Cb -0.23 0.36 0.03 0.00 0.02 0.00 0.00 34.13 34.32 1weq s GLU 8 CO 0.62 -0.11 1.20 -0.48 -1.84 0.00 0.00 175.26 174.65 1weq s LEU 9 N 0.12 3.34 0.23 1.83 2.34 -1.26 -4.93 118.68 120.35 1weq s LEU 9 Ca -0.00 2.32 -0.30 0.00 0.06 0.00 0.00 54.13 56.21 1weq s LEU 9 Cb -0.04 -4.59 -0.10 0.00 -0.56 0.00 0.00 46.19 40.90 1weq s LEU 9 CO -0.00 -2.17 1.47 -1.61 -1.06 0.00 0.00 176.35 172.98 1weq s GLU 10 N -3.90 4.25 0.98 1.48 8.01 -1.26 -5.00 118.70 123.26 1weq s GLU 10 Ca 0.74 2.33 -0.12 0.00 0.01 0.00 0.00 54.97 57.92 1weq s GLU 10 Cb -0.28 -3.12 0.18 0.00 -4.31 0.00 0.00 34.13 26.60 1weq s GLU 10 CO 0.44 -0.47 1.09 -1.25 0.01 0.00 0.00 175.26 175.09 1weq s PRO 11 N -0.07 0.56 -1.45 0.39 0.04 -1.26 -4.00 135.00 129.20 1weq s PRO 11 Ca 0.62 0.57 -0.08 0.00 0.04 0.00 0.00 61.00 62.15 1weq s PRO 11 Cb -0.42 -1.75 0.01 0.00 0.04 0.00 0.00 34.50 32.38 1weq s PRO 11 CO 0.41 -2.66 0.22 0.41 0.04 0.00 0.00 177.00 175.42 1weq n GLY 12 N -1.08 -0.31 3.09 0.56 0.00 -1.26 -4.91 105.19 101.28 1weq n GLY 12 Ca 0.05 0.22 -0.35 0.00 0.00 0.00 0.00 46.02 45.94 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 -4.13 3.22 0.31 4.61 0.00 -1.26 -5.09 121.76 119.43 1weq s ALA 13 Ca 0.12 -2.75 0.03 0.00 0.00 0.00 0.00 51.96 49.36 1weq s ALA 13 Cb -0.06 -2.39 -0.03 0.00 0.00 0.00 0.00 23.12 20.64 1weq s ALA 13 CO 0.98 -1.87 0.47 -0.06 0.00 0.00 0.00 175.76 175.28 1weq s PHE 14 N 0.74 3.42 0.72 0.00 0.40 -1.26 -5.10 117.98 116.90 1weq s PHE 14 Ca 0.11 0.13 -0.11 0.00 -0.60 0.00 0.00 56.93 56.46 1weq s PHE 14 Cb -0.22 -1.81 0.02 0.00 0.51 0.00 0.00 43.02 41.52 1weq s PHE 14 CO -0.04 0.20 1.08 -1.54 0.70 0.00 0.00 175.22 175.61 1weq s SER 15 N -4.04 5.27 0.40 1.36 1.04 -1.26 -5.09 113.70 111.38 1weq s SER 15 Ca 0.39 1.36 0.05 0.00 0.48 0.00 0.00 55.95 58.23 1weq s SER 15 Cb -0.09 -2.21 -0.02 0.00 0.10 0.00 0.00 66.02 63.80 1weq s SER 15 CO 0.33 -1.48 0.19 -1.83 0.98 0.00 0.00 173.24 171.43 1weq s GLU 16 N -5.18 1.92 -0.01 4.02 -1.05 -1.26 -5.03 118.70 112.10 1weq s GLU 16 Ca 0.58 -2.16 0.13 0.00 -0.15 0.00 0.00 54.97 53.37 1weq s GLU 16 Cb -0.13 -0.28 0.40 0.00 -0.44 0.00 0.00 34.13 33.68 1weq s GLU 16 CO 0.54 -0.57 1.33 1.28 0.95 0.00 0.00 175.26 178.78 1weq n LEU 17 N -0.85 2.48 -3.26 1.83 4.77 -1.26 -4.93 117.00 115.78 1weq n LEU 17 Ca -0.02 -1.24 -0.14 0.00 -0.03 0.00 0.00 56.01 54.58 1weq n LEU 17 Cb 0.64 -0.32 -0.04 0.00 -2.33 0.00 0.00 43.42 41.37 1weq n LEU 17 CO 0.34 0.59 -0.20 -1.22 -1.33 0.00 0.00 177.39 175.57 1weq n TYR 18 N 0.79 -0.54 0.00 -1.77 4.02 -1.26 -4.70 117.16 113.70 1weq n TYR 18 Ca 0.15 0.26 -0.03 0.00 -0.01 0.00 0.00 57.90 58.28 1weq n TYR 18 Cb 0.40 -1.19 -0.01 0.00 -0.02 0.00 0.00 39.34 38.53 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 -2.52 0.08 -3.71 -0.72 6.02 -1.26 -4.98 117.38 110.29 1weq n GLN 19 Ca -0.13 0.04 -0.38 0.00 -0.01 0.00 0.00 57.00 56.51 1weq n GLN 19 Cb 0.30 -0.64 -0.12 0.00 1.02 0.00 0.00 30.24 30.79 1weq n GLN 19 CO 0.00 0.00 0.00 1.03 -1.01 0.00 0.00 177.06 177.08 1weq s ARG 20 N -2.10 2.63 -0.39 -1.09 0.52 -1.26 -5.06 118.95 112.20 1weq s ARG 20 Ca -0.05 -1.21 -0.07 0.00 -0.52 0.00 0.00 55.73 53.88 1weq s ARG 20 Cb 0.02 -3.54 0.07 0.00 0.52 0.00 0.00 34.95 32.02 1weq s ARG 20 CO 0.07 -0.71 0.19 -0.47 0.02 0.00 0.00 175.30 174.40 1weq s TYR 21 N 1.42 3.36 -0.55 -0.53 6.14 -1.26 -5.01 117.35 120.92 1weq s TYR 21 Ca -0.00 -1.70 0.05 0.00 0.64 0.00 0.00 57.07 56.05 1weq s TYR 21 Cb -0.20 -2.78 0.17 0.00 0.42 0.00 0.00 41.96 39.57 1weq s TYR 21 CO 0.03 -0.84 0.43 0.54 0.64 0.00 0.00 175.55 176.35 1weq n ARG 22 N 4.81 1.02 -3.67 4.97 1.74 -1.26 -4.43 116.66 119.83 1weq n ARG 22 Ca -0.09 -3.82 -0.10 0.00 -0.77 0.00 0.00 57.85 53.07 1weq n ARG 22 Cb 0.43 -1.96 -0.11 0.00 -1.02 0.00 0.00 32.46 29.80 1weq n ARG 22 CO 0.00 0.00 0.00 -1.01 -1.52 0.00 0.00 177.63 175.10 1weq s HIS 23 N -0.74 -0.66 0.05 -1.55 3.76 -1.25 -4.75 115.29 110.15 1weq s HIS 23 Ca 0.29 1.33 -0.30 0.00 -0.15 0.00 0.00 55.06 56.24 1weq s HIS 23 Cb 0.01 0.22 -0.09 0.00 1.11 0.00 0.00 32.58 33.83 1weq s HIS 23 CO -0.18 -0.41 1.94 0.00 -0.85 0.00 0.00 174.74 175.24 1weq n ASP 25 N 7.30 0.52 -4.17 0.00 2.03 -1.25 -5.03 116.55 115.94 1weq n ASP 25 Ca 0.20 -0.76 -0.35 0.00 0.52 0.00 0.00 54.79 54.40 1weq n ASP 25 Cb 0.41 0.44 0.12 0.00 -0.72 0.00 0.00 41.12 41.36 1weq n ASP 25 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1weq n ALA 26 N -0.44 -4.74 -0.08 -1.67 0.00 -1.26 -4.91 120.51 107.42 1weq n ALA 26 Ca 0.00 -1.28 -0.13 0.00 0.00 0.00 0.00 53.44 52.03 1weq n ALA 26 Cb 0.01 -1.26 -0.05 0.00 0.00 0.00 0.00 19.45 18.14 1weq n ALA 26 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.50 176.50 1weq h PRO 27 N -1.63 0.57 -3.71 0.00 0.13 -1.94 -3.46 132.00 121.96 1weq h PRO 27 Ca -0.48 -0.30 -0.20 0.00 -0.87 0.00 0.00 66.00 64.15 1weq h PRO 27 Cb 1.37 0.01 -0.26 0.00 0.13 0.00 0.00 31.00 32.25 1weq h PRO 27 CO 0.32 0.89 -0.67 0.42 -0.23 0.00 0.00 178.00 178.72 1weq s ILE 28 N -4.34 0.03 0.11 -3.56 -1.09 -1.24 -5.14 121.20 105.97 1weq s ILE 28 Ca -0.13 -0.25 0.06 0.00 -2.23 0.00 0.00 60.65 58.10 1weq s ILE 28 Cb 0.07 -0.13 -0.04 0.00 -1.58 0.00 0.00 42.46 40.78 1weq s ILE 28 CO 0.80 -0.14 -0.01 0.00 -1.23 0.00 0.00 174.94 174.36 1weq n LEU 30 N 0.39 1.52 -4.51 0.00 4.77 -1.26 -5.00 117.00 112.91 1weq n LEU 30 Ca -0.11 0.00 -0.47 0.00 -0.03 0.00 0.00 56.01 55.41 1weq n LEU 30 Cb 0.53 0.00 -0.05 0.00 -2.33 0.00 0.00 43.42 41.56 1weq n LEU 30 CO 0.38 0.25 1.85 0.00 -1.33 0.00 0.00 177.39 178.54 1weq n TYR 31 N -2.25 1.72 -0.27 -1.77 9.36 -1.26 -4.79 117.16 117.90 1weq n TYR 31 Ca 0.00 0.10 0.21 0.00 3.32 0.00 0.00 57.90 61.53 1weq n TYR 31 Cb 0.50 -2.62 0.39 0.00 -0.63 0.00 0.00 39.34 36.98 1weq n TYR 31 CO 0.00 0.00 0.00 -1.91 0.22 0.00 0.00 176.86 175.17 1weq n GLU 32 N 8.49 -0.05 -0.23 2.98 4.07 -1.26 0.87 120.64 135.50 1weq n GLU 32 Ca 0.37 1.15 -0.01 0.00 -0.06 0.00 0.00 57.16 58.61 1weq n GLU 32 Cb 0.33 -1.98 0.06 0.00 -0.06 0.00 0.00 31.44 29.79 1weq n GLU 32 CO 0.00 0.00 0.00 0.37 -0.06 0.00 0.00 177.13 177.44 1weq h GLN 33 N 0.00 -0.05 -4.67 5.31 5.75 -1.97 -3.46 115.11 116.02 1weq h GLN 33 Ca 0.62 0.00 -0.22 0.00 -0.15 0.00 0.00 58.65 58.90 1weq h GLN 33 Cb 1.53 0.01 0.13 0.00 1.07 0.00 0.00 27.48 30.22 1weq h GLN 33 CO -0.68 -0.03 -0.57 0.41 -2.65 0.00 0.00 178.83 175.31 1weq n GLY 34 N -1.46 -0.27 1.94 2.39 0.00 0.25 -5.02 105.19 103.02 1weq n GLY 34 Ca 0.08 0.06 -0.03 0.00 0.00 0.00 0.00 46.02 46.12 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 -3.11 0.47 -0.70 1.61 1.85 -1.26 -5.02 116.66 110.50 1weq n ARG 35 Ca -0.16 -0.97 -0.06 0.00 -1.00 0.00 0.00 57.85 55.66 1weq n ARG 35 Cb 0.61 1.25 -0.08 0.00 -1.05 0.00 0.00 32.46 33.19 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 4.91 -4.36 2.89 5.68 -1.26 -4.74 116.55 118.54 1weq n ASP 36 Ca -0.03 -2.36 -0.38 0.00 -0.50 0.00 0.00 54.79 51.52 1weq n ASP 36 Cb 0.30 -1.18 -0.12 0.00 -1.14 0.00 0.00 41.12 38.97 1weq n ASP 36 CO 0.00 0.00 0.00 -0.55 -1.33 0.00 0.00 177.20 175.32 1weq s SER 37 N 2.04 5.30 0.29 -1.12 0.15 -1.26 -4.95 113.70 114.15 1weq s SER 37 Ca 0.32 -0.75 0.02 0.00 0.70 0.00 0.00 55.95 56.24 1weq s SER 37 Cb 0.15 -1.92 -0.05 0.00 -1.71 0.00 0.00 66.02 62.49 1weq s SER 37 CO 0.00 -0.23 0.09 -0.36 1.20 0.00 0.00 173.24 173.94 1weq s PHE 38 N 1.52 1.71 0.25 3.44 0.40 -1.26 -4.98 117.98 119.05 1weq s PHE 38 Ca 0.02 -1.11 0.09 0.00 -0.60 0.00 0.00 56.93 55.34 1weq s PHE 38 Cb -0.18 -1.05 -0.04 0.00 0.51 0.00 0.00 43.02 42.26 1weq s PHE 38 CO 0.04 -0.21 0.02 -2.00 0.70 0.00 0.00 175.22 173.77 1weq s GLU 39 N -3.96 2.40 0.26 0.44 2.12 -0.43 -4.92 118.70 114.60 1weq s GLU 39 Ca 0.37 -1.30 0.10 0.00 0.36 0.00 0.00 54.97 54.50 1weq s GLU 39 Cb 0.08 -2.25 0.83 0.00 0.26 0.00 0.00 34.13 33.05 1weq s GLU 39 CO 0.15 0.39 1.16 -3.47 -0.54 0.00 0.00 175.26 172.94 1weq n ASP 40 N -0.77 0.13 -3.64 -1.70 2.03 -1.26 -4.45 116.55 106.89 1weq n ASP 40 Ca -0.07 1.23 -0.07 0.00 0.52 0.00 0.00 54.79 56.39 1weq n ASP 40 Cb 0.58 -0.54 -0.01 0.00 -0.72 0.00 0.00 41.12 40.43 1weq n ASP 40 CO 0.00 0.00 0.00 -1.61 -1.92 0.00 0.00 177.20 173.67 1weq s GLU 41 N -5.31 1.88 0.00 -0.67 2.02 -1.26 -4.93 118.70 110.42 1weq s GLU 41 Ca -0.08 -1.09 0.00 0.00 0.02 0.00 0.00 54.97 53.83 1weq s GLU 41 Cb 0.24 0.61 0.00 0.00 0.10 0.00 0.00 34.13 35.08 1weq s GLU 41 CO 0.57 -0.87 0.00 0.41 0.02 0.00 0.00 175.26 175.40 1weq n GLY 42 N -0.48 1.46 0.35 -1.39 0.00 -1.26 -4.62 105.19 99.25 1weq n GLY 42 Ca -0.05 -2.15 0.23 0.00 0.00 0.00 0.00 46.02 44.05 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 0.00 0.37 -1.77 1.61 0.11 -2.01 0.22 114.38 112.91 1weq h ARG 43 Ca 0.00 -0.02 -0.46 0.00 0.10 0.00 0.00 59.98 59.60 1weq h ARG 43 Cb 0.00 -0.08 -0.17 0.00 1.11 0.00 0.00 29.97 30.82 1weq h ARG 43 CO 0.00 0.25 0.45 0.91 0.10 0.00 0.00 179.97 181.67 1weq n TRP 44 N -4.95 1.71 -3.96 4.08 5.03 -1.26 -1.87 117.44 116.21 1weq n TRP 44 Ca 0.30 -2.03 -0.35 0.00 3.03 0.00 0.00 57.50 58.46 1weq n TRP 44 Cb 0.94 -1.23 -0.09 0.00 -1.03 0.00 0.00 31.31 29.90 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 -1.94 3.81 -0.59 -0.99 1.70 0.77 -1.31 118.95 120.39 1weq s ARG 45 Ca 0.49 -0.28 -0.26 0.00 -0.47 0.00 0.00 55.73 55.21 1weq s ARG 45 Cb 0.34 -3.21 -0.06 0.00 -0.57 0.00 0.00 34.95 31.46 1weq s ARG 45 CO -0.14 0.43 2.19 -1.17 -1.08 0.00 0.00 175.30 175.53 1weq s LEU 46 N -0.05 3.29 -0.22 -1.89 0.20 -1.26 -3.67 118.68 115.08 1weq s LEU 46 Ca 0.08 0.59 -0.18 0.00 0.69 0.00 0.00 54.13 55.30 1weq s LEU 46 Cb -0.12 -2.52 -0.03 0.00 -0.43 0.00 0.00 46.19 43.09 1weq s LEU 46 CO 0.01 -2.82 0.52 -0.63 -0.29 0.00 0.00 176.35 173.14 1weq s ILE 47 N 11.31 5.09 -0.02 6.68 1.01 0.95 -4.87 121.20 141.36 1weq s ILE 47 Ca 0.85 0.94 -0.01 0.00 0.00 0.00 0.00 60.65 62.43 1weq s ILE 47 Cb -0.14 -3.84 -0.04 0.00 0.01 0.00 0.00 42.46 38.45 1weq s ILE 47 CO 0.20 0.15 0.07 -0.76 0.00 0.00 0.00 174.94 174.60 1weq s LEU 48 N 1.84 3.87 0.68 2.97 1.43 -1.26 -1.57 118.68 126.63 1weq s LEU 48 Ca 0.23 0.15 -0.17 0.00 -1.03 0.00 0.00 54.13 53.32 1weq s LEU 48 Cb -0.15 -2.21 -0.08 0.00 0.03 0.00 0.00 46.19 43.78 1weq s LEU 48 CO 0.09 0.29 0.28 0.00 0.23 0.00 0.00 176.35 177.25 1weq n ALA 50 N -2.09 1.61 -0.19 0.00 0.00 -0.82 -3.01 120.51 116.01 1weq n ALA 50 Ca 0.09 -0.83 -0.02 0.00 0.00 0.00 0.00 53.44 52.68 1weq n ALA 50 Cb 0.49 0.13 0.08 0.00 0.00 0.00 0.00 19.45 20.16 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 -0.32 0.87 0.00 0.00 2.02 -1.93 -3.37 112.91 110.18 1weq h THR 51 Ca -0.48 -0.16 -0.00 0.00 0.77 0.00 0.00 66.41 66.54 1weq h THR 51 Cb 1.58 0.36 -0.00 0.00 -1.74 0.00 0.00 68.15 68.35 1weq h THR 51 CO -0.18 0.09 -1.01 0.00 0.37 0.00 0.00 175.52 174.79 1weq n GLY 53 N 3.21 0.74 0.70 0.00 0.00 -1.16 -5.01 105.19 103.67 1weq n GLY 53 Ca -0.00 -0.36 0.00 0.00 0.00 0.00 0.00 46.02 45.65 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 -1.23 1.30 -4.84 1.61 7.64 -1.26 -4.83 113.62 112.01 1weq n SER 54 Ca 0.00 0.00 -0.32 0.00 1.01 0.00 0.00 58.87 59.56 1weq n SER 54 Cb 0.47 0.00 -0.05 0.00 -1.01 0.00 0.00 64.21 63.62 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 -1.96 3.39 -0.12 1.43 3.76 -1.26 -4.62 115.29 115.90 1weq s HIS 55 Ca 0.00 1.46 -0.05 0.00 -0.15 0.00 0.00 55.06 56.32 1weq s HIS 55 Cb 0.00 -2.76 0.06 0.00 1.11 0.00 0.00 32.58 30.99 1weq s HIS 55 CO 0.00 -0.20 0.26 0.20 -0.85 0.00 0.00 174.74 174.15 1weq s GLY 56 N -2.65 -0.12 0.25 -2.22 0.00 -1.26 -1.93 107.32 99.39 1weq s GLY 56 Ca 0.59 0.96 -0.12 0.00 0.00 0.00 0.00 44.72 46.15 1weq s GLY 56 CO 0.23 1.76 0.45 -1.08 0.00 0.00 0.00 173.10 174.46 1weq s THR 57 N 2.07 0.00 1.18 0.90 -1.32 -0.61 -3.22 115.64 114.64 1weq s THR 57 Ca -0.02 -1.46 -0.20 0.00 -1.21 0.00 0.00 61.69 58.81 1weq s THR 57 Cb -0.11 -2.24 0.30 0.00 -1.51 0.00 0.00 72.50 68.94 1weq s THR 57 CO -0.09 0.00 0.83 1.41 -2.21 0.00 0.00 174.62 174.57 1weq n HIS 58 N -0.38 -3.66 -0.00 9.09 -0.00 -1.26 -0.03 115.22 118.98 1weq n HIS 58 Ca -0.01 -0.77 -0.00 0.00 -0.00 0.00 0.00 57.72 56.94 1weq n HIS 58 Cb 0.62 -1.03 -0.00 0.00 -0.00 0.00 0.00 29.99 29.58 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 -0.61 -0.41 1.12 -1.45 -3.32 114.38 109.72 1weq h ARG 59 Ca -0.35 0.00 -0.03 0.00 -1.11 0.00 0.00 59.98 58.49 1weq h ARG 59 Cb 1.12 0.00 -0.03 0.00 -0.01 0.00 0.00 29.97 31.05 1weq h ARG 59 CO 0.22 0.00 0.26 0.22 -3.11 0.00 0.00 179.97 177.56 1weq h ASP 60 N -0.06 0.79 -0.91 -3.80 3.58 -1.91 -2.64 116.42 111.47 1weq h ASP 60 Ca 0.00 -0.09 0.22 0.00 0.42 0.00 0.00 57.03 57.58 1weq h ASP 60 Cb 0.00 -0.20 -0.12 0.00 1.72 0.00 0.00 39.33 40.72 1weq h ASP 60 CO 0.00 0.70 0.42 0.00 -2.88 0.00 0.00 179.24 177.48 1weq n SER 62 N -5.02 3.51 -3.79 0.00 3.41 -1.00 -3.66 113.62 107.07 1weq n SER 62 Ca 0.23 -2.42 -0.25 0.00 -0.26 0.00 0.00 58.87 56.17 1weq n SER 62 Cb 0.66 -0.64 -0.07 0.00 -0.26 0.00 0.00 64.21 63.90 1weq n SER 62 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1weq n SER 63 N 0.22 0.09 -3.59 4.04 2.88 0.19 -4.88 113.62 112.57 1weq n SER 63 Ca 0.14 -0.92 -0.21 0.00 -1.33 0.00 0.00 58.87 56.55 1weq n SER 63 Cb 0.74 -1.16 0.14 0.00 -0.75 0.00 0.00 64.21 63.18 1weq n SER 63 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1weq n LEU 64 N -3.46 0.00 -4.96 2.46 4.77 -1.21 -5.07 117.00 109.54 1weq n LEU 64 Ca -0.14 -1.25 -0.22 0.00 -0.03 0.00 0.00 56.01 54.36 1weq n LEU 64 Cb 0.45 -0.69 -0.01 0.00 -2.33 0.00 0.00 43.42 40.85 1weq n LEU 64 CO 0.64 -1.12 0.11 -0.13 -1.33 0.00 0.00 177.39 175.57 1weq s ARG 65 N -4.98 3.37 -0.07 3.23 3.00 -1.26 -4.90 118.95 117.34 1weq s ARG 65 Ca 0.55 -0.58 -0.30 0.00 0.00 0.00 0.00 55.73 55.41 1weq s ARG 65 Cb -0.02 -2.74 -0.05 0.00 0.00 0.00 0.00 34.95 32.14 1weq s ARG 65 CO 0.38 0.17 1.50 -1.25 0.00 0.00 0.00 175.30 176.11 1weq s PRO 66 N -4.22 4.21 -0.64 3.54 0.04 -1.26 -3.08 135.00 133.60 1weq s PRO 66 Ca 0.40 2.02 -0.02 0.00 0.04 0.00 0.00 61.00 63.43 1weq s PRO 66 Cb -0.09 -3.83 0.00 0.00 0.04 0.00 0.00 34.50 30.61 1weq s PRO 66 CO 0.33 -0.75 0.54 0.09 0.04 0.00 0.00 177.00 177.25 1weq n ASN 67 N 6.59 -3.12 -4.80 6.66 3.02 -1.26 -5.01 115.26 117.34 1weq n ASN 67 Ca 0.16 -0.29 -0.31 0.00 -0.03 0.00 0.00 54.58 54.11 1weq n ASN 67 Cb 0.43 -2.77 0.06 0.00 -0.61 0.00 0.00 39.78 36.89 1weq n ASN 67 CO 0.00 0.00 0.00 -0.55 -2.62 0.00 0.00 177.26 174.09 1weq s SER 68 N -3.41 5.08 -0.05 6.41 0.15 -1.18 -5.03 113.70 115.67 1weq s SER 68 Ca 0.15 1.69 -0.04 0.00 0.70 0.00 0.00 55.95 58.45 1weq s SER 68 Cb -0.07 -2.50 -0.01 0.00 -1.71 0.00 0.00 66.02 61.73 1weq s SER 68 CO 0.36 -1.65 -0.08 1.17 1.20 0.00 0.00 173.24 174.25 1weq n LYS 69 N -3.26 0.14 -4.13 5.44 4.81 -1.26 -5.05 118.16 114.86 1weq n LYS 69 Ca 0.08 0.21 -0.14 0.00 -0.87 0.00 0.00 58.31 57.59 1weq n LYS 69 Cb 0.53 -0.91 -0.11 0.00 0.02 0.00 0.00 35.03 34.56 1weq n LYS 69 CO 0.00 0.00 0.00 -1.59 1.17 0.00 0.00 177.40 176.98 1weq s LYS 70 N -1.45 0.70 0.10 1.64 -2.85 -1.26 -5.16 119.74 111.46 1weq s LYS 70 Ca -0.06 -0.97 0.08 0.00 -1.00 0.00 0.00 55.97 54.02 1weq s LYS 70 Cb 0.01 -0.44 -0.03 0.00 -2.06 0.00 0.00 37.83 35.30 1weq s LYS 70 CO 0.09 0.07 -0.21 -0.46 0.10 0.00 0.00 175.35 174.94 1weq s TRP 71 N -1.93 1.83 0.23 1.78 -0.00 -1.26 -5.03 118.94 114.56 1weq s TRP 71 Ca -0.02 -0.41 0.10 0.00 -0.00 0.00 0.00 56.10 55.77 1weq s TRP 71 Cb -0.06 -1.01 -0.04 0.00 -0.00 0.00 0.00 33.47 32.36 1weq s TRP 71 CO 0.00 0.21 -0.14 -1.21 -0.00 0.00 0.00 176.95 175.81 1weq s GLU 72 N -1.87 1.89 0.72 5.86 2.02 -1.26 -1.94 118.70 124.11 1weq s GLU 72 Ca 0.07 -1.50 -0.04 0.00 0.02 0.00 0.00 54.97 53.53 1weq s GLU 72 Cb -0.10 -1.98 0.11 0.00 0.10 0.00 0.00 34.13 32.26 1weq s GLU 72 CO 0.04 0.38 1.01 0.00 0.02 0.00 0.00 175.26 176.71 1weq h ASN 74 N -0.60 -0.39 -0.99 0.00 -0.73 -1.96 0.21 115.58 111.12 1weq h ASN 74 Ca -0.40 -0.01 0.34 0.00 1.87 0.00 0.00 56.30 58.11 1weq h ASN 74 Cb 1.28 0.10 -0.16 0.00 0.27 0.00 0.00 38.32 39.81 1weq h ASN 74 CO 0.46 -0.25 0.49 -0.08 -0.37 0.00 0.00 177.43 177.67 1weq h GLU 75 N -0.49 0.18 0.00 6.67 4.81 -1.95 -1.82 114.58 121.98 1weq h GLU 75 Ca -0.05 -0.01 -0.01 0.00 -0.13 0.00 0.00 59.36 59.17 1weq h GLU 75 Cb 0.37 -0.04 -0.00 0.00 0.63 0.00 0.00 28.75 29.71 1weq h GLU 75 CO 0.08 0.12 -0.06 0.00 -0.73 0.00 0.00 179.01 178.41 1weq n LEU 77 N -4.72 0.87 -4.57 0.00 4.77 0.72 -4.78 117.00 109.30 1weq n LEU 77 Ca -0.03 0.77 -0.27 0.00 -0.03 0.00 0.00 56.01 56.44 1weq n LEU 77 Cb 0.14 -1.18 -0.05 0.00 -2.33 0.00 0.00 43.42 39.99 1weq n LEU 77 CO 0.09 -2.93 1.41 -2.16 -1.33 0.00 0.00 177.39 172.47 1weq s PRO 78 N -2.05 2.53 -0.22 3.23 0.04 -1.26 -4.84 135.00 132.43 1weq s PRO 78 Ca 0.68 -0.66 -0.28 0.00 0.04 0.00 0.00 61.00 60.79 1weq s PRO 78 Cb -0.47 -5.14 0.14 0.00 0.04 0.00 0.00 34.50 29.07 1weq s PRO 78 CO 0.55 -3.63 1.08 0.00 0.04 0.00 0.00 177.00 175.04 1weq s ALA 79 N 10.46 -1.99 0.30 8.56 0.00 -1.26 -5.17 121.76 132.67 1weq s ALA 79 Ca 0.69 1.72 -0.12 0.00 0.00 0.00 0.00 51.96 54.25 1weq s ALA 79 Cb -0.04 -1.12 -0.08 0.00 0.00 0.00 0.00 23.12 21.88 1weq s ALA 79 CO 0.05 -0.26 0.67 -1.12 0.00 0.00 0.00 175.76 175.10 1weq s SER 80 N -0.56 6.68 0.00 0.00 0.01 -1.26 -4.81 113.70 113.76 1weq s SER 80 Ca 0.02 1.11 0.00 0.00 1.31 0.00 0.00 55.95 58.39 1weq s SER 80 Cb -0.02 -2.31 0.00 0.00 0.21 0.00 0.00 66.02 63.90 1weq s SER 80 CO -0.03 -0.18 0.00 0.61 0.41 0.00 0.00 173.24 174.04 1weq n GLY 81 N -0.43 2.15 3.68 3.44 0.00 -1.26 -5.11 105.19 107.66 1weq n GLY 81 Ca 0.02 -0.81 -0.42 0.00 0.00 0.00 0.00 46.02 44.80 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 -2.00 4.25 -1.13 1.61 0.04 -1.26 -4.90 135.00 131.60 1weq s PRO 82 Ca 0.00 2.02 -0.24 0.00 0.04 0.00 0.00 61.00 62.82 1weq s PRO 82 Cb 0.00 -3.69 -0.11 0.00 0.04 0.00 0.00 34.50 30.74 1weq s PRO 82 CO 0.00 -0.67 1.98 -1.54 0.04 0.00 0.00 177.00 176.82 1weq s SER 83 N 2.27 4.68 -0.81 6.66 1.04 -1.26 -4.86 113.70 121.42 1weq s SER 83 Ca 0.66 -1.41 -0.13 0.00 0.48 0.00 0.00 55.95 55.55 1weq s SER 83 Cb -0.31 -2.59 0.21 0.00 0.10 0.00 0.00 66.02 63.43 1weq s SER 83 CO 0.26 -3.42 0.74 -0.44 0.98 0.00 0.00 173.24 171.36 1weq s SER 84 N 7.13 6.61 0.00 7.02 0.01 -1.26 -5.19 113.70 128.03 1weq s SER 84 Ca 0.72 -2.73 0.00 0.00 1.31 0.00 0.00 55.95 55.25 1weq s SER 84 Cb -0.02 -2.17 0.00 0.00 0.21 0.00 0.00 66.02 64.03 1weq s SER 84 CO 0.13 -0.54 0.09 0.61 0.41 0.00 0.00 173.24 173.93