#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 -0.03 0.40 1.61 1.04 -1.26 -5.19 113.70 110.28 1weq s SER 2 Ca 0.00 -0.30 0.07 0.00 0.48 0.00 0.00 55.95 56.20 1weq s SER 2 Cb 0.00 0.25 -0.08 0.00 0.10 0.00 0.00 66.02 66.29 1weq s SER 2 CO 0.00 -0.49 0.01 -0.55 0.98 0.00 0.00 173.24 173.19 1weq s SER 3 N -3.41 3.73 0.23 7.02 0.15 -1.26 -5.16 113.70 115.00 1weq s SER 3 Ca 0.22 -1.37 0.04 0.00 0.70 0.00 0.00 55.95 55.54 1weq s SER 3 Cb 0.01 -0.37 -0.01 0.00 -1.71 0.00 0.00 66.02 63.93 1weq s SER 3 CO -0.00 -0.46 0.13 0.61 1.20 0.00 0.00 173.24 174.72 1weq n GLY 4 N -0.94 3.45 3.29 9.45 0.00 -1.26 -5.18 105.19 114.00 1weq n GLY 4 Ca -0.05 -1.93 -0.17 0.00 0.00 0.00 0.00 46.02 43.88 1weq n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1weq s SER 5 N -2.51 1.19 0.19 1.61 0.01 -1.26 -5.18 113.70 107.75 1weq s SER 5 Ca 0.19 -1.55 0.04 0.00 1.31 0.00 0.00 55.95 55.94 1weq s SER 5 Cb 0.01 0.42 -0.05 0.00 0.21 0.00 0.00 66.02 66.61 1weq s SER 5 CO 0.13 -0.91 -0.06 -0.94 0.41 0.00 0.00 173.24 171.87 1weq s SER 6 N -3.32 1.88 0.00 2.44 1.04 -1.26 -5.14 113.70 109.35 1weq s SER 6 Ca 0.38 -1.10 0.00 0.00 0.48 0.00 0.00 55.95 55.71 1weq s SER 6 Cb 0.05 -0.01 0.00 0.00 0.10 0.00 0.00 66.02 66.16 1weq s SER 6 CO 0.18 -0.39 0.00 0.61 0.98 0.00 0.00 173.24 174.62 1weq n GLY 7 N -0.31 -0.64 3.66 7.32 0.00 -1.26 -5.14 105.19 108.83 1weq n GLY 7 Ca -0.08 -0.56 -0.35 0.00 0.00 0.00 0.00 46.02 45.03 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 -0.64 3.85 0.44 1.61 4.04 -1.26 -5.11 118.70 121.63 1weq s GLU 8 Ca 0.00 -0.33 0.07 0.00 0.04 0.00 0.00 54.97 54.76 1weq s GLU 8 Cb 0.00 -3.18 -0.01 0.00 0.02 0.00 0.00 34.13 30.96 1weq s GLU 8 CO 0.00 0.36 0.40 -0.51 -1.84 0.00 0.00 175.26 173.67 1weq s LEU 9 N 0.13 3.29 0.18 1.83 1.02 -1.26 -5.05 118.68 118.82 1weq s LEU 9 Ca 0.05 -0.81 -0.21 0.00 0.02 0.00 0.00 54.13 53.18 1weq s LEU 9 Cb -0.12 -1.93 -0.13 0.00 0.02 0.00 0.00 46.19 44.03 1weq s LEU 9 CO 0.01 -0.74 0.34 -0.62 0.02 0.00 0.00 176.35 175.36 1weq n GLU 10 N -1.60 0.00 -1.63 1.70 -0.58 -1.26 -4.87 120.64 112.40 1weq n GLU 10 Ca 0.03 0.00 -0.33 0.00 -0.42 0.00 0.00 57.16 56.45 1weq n GLU 10 Cb 0.62 -0.77 0.06 0.00 -0.57 0.00 0.00 31.44 30.78 1weq n GLU 10 CO 0.00 0.00 0.00 -1.25 -0.48 0.00 0.00 177.13 175.40 1weq s PRO 11 N -0.77 2.66 -1.31 3.49 0.04 -1.26 -3.63 135.00 134.22 1weq s PRO 11 Ca 0.49 1.33 -0.07 0.00 0.04 0.00 0.00 61.00 62.79 1weq s PRO 11 Cb -0.68 -1.94 0.07 0.00 0.04 0.00 0.00 34.50 32.00 1weq s PRO 11 CO 0.44 -1.35 0.18 0.41 0.04 0.00 0.00 177.00 176.71 1weq n GLY 12 N -0.70 -0.18 3.35 0.56 0.00 -1.26 -4.82 105.19 102.15 1weq n GLY 12 Ca 0.10 0.11 -0.46 0.00 0.00 0.00 0.00 46.02 45.77 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 -3.59 4.31 -0.29 4.61 0.00 -1.24 -4.97 121.76 120.58 1weq s ALA 13 Ca 0.25 -3.51 0.01 0.00 0.00 0.00 0.00 51.96 48.71 1weq s ALA 13 Cb -0.14 -3.62 0.09 0.00 0.00 0.00 0.00 23.12 19.45 1weq s ALA 13 CO 0.79 -2.33 0.04 -0.06 0.00 0.00 0.00 175.76 174.21 1weq s PHE 14 N -0.17 2.44 -0.07 0.00 0.40 -1.26 -5.06 117.98 114.25 1weq s PHE 14 Ca 0.26 -2.07 -0.29 0.00 -0.60 0.00 0.00 56.93 54.23 1weq s PHE 14 Cb -0.09 -2.00 -0.06 0.00 0.51 0.00 0.00 43.02 41.37 1weq s PHE 14 CO -0.08 -0.86 1.84 -1.12 0.70 0.00 0.00 175.22 175.70 1weq s SER 15 N 1.37 6.38 0.06 1.36 0.01 -1.26 -4.98 113.70 116.64 1weq s SER 15 Ca 0.06 2.26 0.02 0.00 1.31 0.00 0.00 55.95 59.60 1weq s SER 15 Cb -0.18 -2.53 -0.03 0.00 0.21 0.00 0.00 66.02 63.49 1weq s SER 15 CO -0.15 -1.16 -0.07 -1.83 0.41 0.00 0.00 173.24 170.44 1weq s GLU 16 N 4.61 0.63 0.02 12.44 1.03 -1.26 -5.15 118.70 131.02 1weq s GLU 16 Ca 0.82 -0.99 -0.12 0.00 0.03 0.00 0.00 54.97 54.71 1weq s GLU 16 Cb -0.36 -0.21 -0.06 0.00 -0.80 0.00 0.00 34.13 32.71 1weq s GLU 16 CO 0.35 0.01 0.38 -0.51 -1.33 0.00 0.00 175.26 174.16 1weq s LEU 17 N -2.18 4.42 -0.26 1.83 1.43 -1.26 -5.01 118.68 117.65 1weq s LEU 17 Ca -0.01 0.86 -0.06 0.00 -1.03 0.00 0.00 54.13 53.88 1weq s LEU 17 Cb -0.03 -2.69 -0.14 0.00 0.03 0.00 0.00 46.19 43.36 1weq s LEU 17 CO -0.02 0.28 -0.29 0.00 0.23 0.00 0.00 176.35 176.55 1weq n TYR 18 N 1.49 0.00 0.01 0.29 4.11 -1.26 -4.62 117.16 117.18 1weq n TYR 18 Ca -0.12 0.00 -0.13 0.00 -0.00 0.00 0.00 57.90 57.65 1weq n TYR 18 Cb 0.53 -0.96 -0.09 0.00 -0.00 0.00 0.00 39.34 38.82 1weq n TYR 18 CO 0.00 0.00 0.00 1.96 -0.00 0.00 0.00 176.86 178.82 1weq h GLN 19 N -0.53 -0.02 -4.44 -3.48 1.08 -2.03 -3.40 115.11 102.30 1weq h GLN 19 Ca -0.62 0.00 -0.72 0.00 -1.45 0.00 0.00 58.65 55.86 1weq h GLN 19 Cb 1.71 0.01 -0.25 0.00 -0.05 0.00 0.00 27.48 28.90 1weq h GLN 19 CO -0.26 0.36 -0.43 1.03 -0.95 0.00 0.00 178.83 178.57 1weq s ARG 20 N -4.63 2.78 -0.47 1.46 3.00 -1.26 -5.05 118.95 114.78 1weq s ARG 20 Ca -0.15 -1.32 -0.15 0.00 0.00 0.00 0.00 55.73 54.10 1weq s ARG 20 Cb 0.02 -3.89 0.08 0.00 0.00 0.00 0.00 34.95 31.16 1weq s ARG 20 CO 0.66 -0.91 0.40 -0.47 0.00 0.00 0.00 175.30 174.98 1weq s TYR 21 N 1.53 3.25 -0.37 -0.53 6.14 -1.26 -4.58 117.35 121.53 1weq s TYR 21 Ca 0.03 -0.97 0.01 0.00 0.64 0.00 0.00 57.07 56.78 1weq s TYR 21 Cb -0.22 -3.19 0.12 0.00 0.42 0.00 0.00 41.96 39.08 1weq s TYR 21 CO 0.05 -0.81 0.16 -0.98 0.64 0.00 0.00 175.55 174.61 1weq s ARG 22 N 1.63 1.00 -0.23 4.97 1.70 -1.26 -4.23 118.95 122.53 1weq s ARG 22 Ca 0.04 -1.53 -0.05 0.00 -0.47 0.00 0.00 55.73 53.72 1weq s ARG 22 Cb -0.24 -2.18 0.12 0.00 -0.57 0.00 0.00 34.95 32.08 1weq s ARG 22 CO 0.06 -1.07 0.44 -1.01 -1.08 0.00 0.00 175.30 172.64 1weq s HIS 23 N 1.01 -0.93 -0.22 5.89 3.76 -1.18 -4.77 115.29 118.84 1weq s HIS 23 Ca 0.14 1.36 -0.29 0.00 -0.15 0.00 0.00 55.06 56.11 1weq s HIS 23 Cb -0.21 0.27 -0.06 0.00 1.11 0.00 0.00 32.58 33.69 1weq s HIS 23 CO -0.12 -0.62 2.20 0.00 -0.85 0.00 0.00 174.74 175.35 1weq n ASP 25 N 11.22 2.38 -4.76 0.00 -0.08 -1.25 -5.03 116.55 119.02 1weq n ASP 25 Ca 0.31 -3.22 -0.29 0.00 -1.51 0.00 0.00 54.79 50.08 1weq n ASP 25 Cb 0.42 -0.46 0.13 0.00 2.34 0.00 0.00 41.12 43.55 1weq n ASP 25 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1weq s ALA 26 N -2.94 1.70 0.00 -1.67 0.00 -1.26 -5.00 121.76 112.60 1weq s ALA 26 Ca 0.34 -0.34 -0.24 0.00 0.00 0.00 0.00 51.96 51.72 1weq s ALA 26 Cb 0.30 -3.09 -0.18 0.00 0.00 0.00 0.00 23.12 20.15 1weq s ALA 26 CO 0.02 -2.26 1.30 -1.00 0.00 0.00 0.00 175.76 173.82 1weq h PRO 27 N -1.48 0.13 -4.73 0.00 0.13 -1.94 -3.45 132.00 120.66 1weq h PRO 27 Ca -0.50 -0.07 -0.40 0.00 -0.87 0.00 0.00 66.00 64.16 1weq h PRO 27 Cb 1.31 0.00 -0.29 0.00 0.13 0.00 0.00 31.00 32.15 1weq h PRO 27 CO 0.59 0.58 -0.78 0.42 -0.23 0.00 0.00 178.00 178.58 1weq s ILE 28 N -4.28 0.73 -0.07 -3.56 -1.09 -1.24 -5.14 121.20 106.56 1weq s ILE 28 Ca -0.15 -0.39 0.04 0.00 -2.23 0.00 0.00 60.65 57.92 1weq s ILE 28 Cb 0.03 -0.62 -0.02 0.00 -1.58 0.00 0.00 42.46 40.27 1weq s ILE 28 CO 0.70 0.21 -0.19 0.00 -1.23 0.00 0.00 174.94 174.43 1weq n LEU 30 N 2.82 1.04 -4.54 0.00 4.77 -1.26 -4.92 117.00 114.91 1weq n LEU 30 Ca -0.17 -0.04 -0.41 0.00 -0.03 0.00 0.00 56.01 55.36 1weq n LEU 30 Cb 0.52 0.01 -0.05 0.00 -2.33 0.00 0.00 43.42 41.57 1weq n LEU 30 CO 0.26 0.52 1.97 0.00 -1.33 0.00 0.00 177.39 178.82 1weq n TYR 31 N -2.72 1.48 -0.27 -1.77 9.36 -1.26 -4.77 117.16 117.21 1weq n TYR 31 Ca -0.27 0.12 0.25 0.00 3.32 0.00 0.00 57.90 61.33 1weq n TYR 31 Cb 0.93 -2.61 0.45 0.00 -0.63 0.00 0.00 39.34 37.49 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 8.75 -0.04 -0.07 2.98 4.71 -1.26 0.56 120.64 136.27 1weq n GLU 32 Ca 0.40 0.97 -0.12 0.00 -0.01 0.00 0.00 57.16 58.40 1weq n GLU 32 Cb 0.41 -1.80 -0.06 0.00 -1.01 0.00 0.00 31.44 28.98 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 -0.40 -3.89 3.49 5.75 -2.00 -3.46 115.11 114.60 1weq h GLN 33 Ca 0.63 0.03 -0.22 0.00 -0.15 0.00 0.00 58.65 58.94 1weq h GLN 33 Cb 1.79 0.09 0.09 0.00 1.07 0.00 0.00 27.48 30.52 1weq h GLN 33 CO -0.48 -0.27 -0.41 0.41 -2.65 0.00 0.00 178.83 175.44 1weq n GLY 34 N -1.42 0.06 1.76 2.39 0.00 0.19 -5.02 105.19 103.14 1weq n GLY 34 Ca -0.03 -0.14 -0.07 0.00 0.00 0.00 0.00 46.02 45.78 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 -2.99 0.39 -0.71 1.61 1.85 -1.26 -5.02 116.66 110.52 1weq n ARG 35 Ca -0.05 -1.42 -0.06 0.00 -1.00 0.00 0.00 57.85 55.32 1weq n ARG 35 Cb 0.56 1.40 -0.08 0.00 -1.05 0.00 0.00 32.46 33.28 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 -1.81 4.92 -4.59 2.89 5.75 -1.26 -4.71 116.55 117.73 1weq n ASP 36 Ca -0.00 -2.36 -0.37 0.00 -0.01 0.00 0.00 54.79 52.05 1weq n ASP 36 Cb 0.30 -1.20 -0.11 0.00 -1.03 0.00 0.00 41.12 39.09 1weq n ASP 36 CO 0.00 0.00 0.00 -0.55 -0.11 0.00 0.00 177.20 176.54 1weq s SER 37 N 2.04 5.82 0.10 -1.12 0.15 -1.26 -4.96 113.70 114.48 1weq s SER 37 Ca 0.33 0.01 -0.04 0.00 0.70 0.00 0.00 55.95 56.95 1weq s SER 37 Cb 0.16 -2.05 -0.03 0.00 -1.71 0.00 0.00 66.02 62.39 1weq s SER 37 CO 0.00 0.03 0.10 -0.36 1.20 0.00 0.00 173.24 174.21 1weq s PHE 38 N 1.26 0.54 0.22 3.44 0.40 -1.26 -4.92 117.98 117.66 1weq s PHE 38 Ca 0.06 -0.98 0.10 0.00 -0.60 0.00 0.00 56.93 55.51 1weq s PHE 38 Cb -0.14 -0.30 -0.04 0.00 0.51 0.00 0.00 43.02 43.04 1weq s PHE 38 CO 0.06 -0.52 -0.10 -2.00 0.70 0.00 0.00 175.22 173.36 1weq s GLU 39 N -3.96 2.03 0.26 0.44 2.56 -0.56 -4.90 118.70 114.56 1weq s GLU 39 Ca 0.14 -1.41 0.09 0.00 0.00 0.00 0.00 54.97 53.79 1weq s GLU 39 Cb 0.06 -2.07 0.80 0.00 2.00 0.00 0.00 34.13 34.92 1weq s GLU 39 CO -0.05 0.40 1.18 -3.47 -0.56 0.00 0.00 175.26 172.76 1weq n ASP 40 N -0.31 0.10 -3.68 -1.70 -0.08 -1.26 -4.41 116.55 105.20 1weq n ASP 40 Ca -0.09 1.26 -0.10 0.00 -1.51 0.00 0.00 54.79 54.35 1weq n ASP 40 Cb 0.57 -0.54 -0.04 0.00 2.34 0.00 0.00 41.12 43.45 1weq n ASP 40 CO 0.00 0.00 0.00 -1.61 0.12 0.00 0.00 177.20 175.71 1weq s GLU 41 N -5.40 1.17 0.00 -0.67 2.02 -1.26 -4.93 118.70 109.64 1weq s GLU 41 Ca -0.08 -0.78 0.00 0.00 0.02 0.00 0.00 54.97 54.13 1weq s GLU 41 Cb 0.24 0.48 0.00 0.00 0.10 0.00 0.00 34.13 34.95 1weq s GLU 41 CO 0.59 -0.47 0.00 0.41 0.02 0.00 0.00 175.26 175.80 1weq n GLY 42 N -0.26 2.79 0.40 -1.39 0.00 -1.26 -4.69 105.19 100.78 1weq n GLY 42 Ca -0.14 -2.06 0.35 0.00 0.00 0.00 0.00 46.02 44.18 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 0.03 -1.38 1.61 0.11 -2.01 1.40 114.38 114.13 1weq h ARG 43 Ca 0.00 -0.00 -0.27 0.00 0.10 0.00 0.00 59.98 59.81 1weq h ARG 43 Cb 0.00 -0.01 -0.13 0.00 1.11 0.00 0.00 29.97 30.94 1weq h ARG 43 CO 0.00 0.02 0.35 0.91 0.10 0.00 0.00 179.97 181.35 1weq n TRP 44 N -4.97 1.38 -3.23 4.08 5.03 -1.26 -1.99 117.44 116.48 1weq n TRP 44 Ca 0.38 -1.62 -0.39 0.00 3.03 0.00 0.00 57.50 58.90 1weq n TRP 44 Cb 1.40 -0.80 -0.07 0.00 -1.03 0.00 0.00 31.31 30.81 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 -1.58 4.18 -0.32 -0.99 1.70 0.48 -1.50 118.95 120.92 1weq s ARG 45 Ca 0.27 0.43 -0.28 0.00 -0.47 0.00 0.00 55.73 55.68 1weq s ARG 45 Cb 0.22 -3.57 -0.07 0.00 -0.57 0.00 0.00 34.95 30.96 1weq s ARG 45 CO 0.01 -0.18 2.29 -0.11 -1.08 0.00 0.00 175.30 176.23 1weq n LEU 46 N 4.89 2.82 -4.61 -1.89 0.00 -1.26 -3.82 117.00 113.14 1weq n LEU 46 Ca -0.04 0.03 -0.36 0.00 0.00 0.00 0.00 56.01 55.63 1weq n LEU 46 Cb 0.50 -1.52 -0.10 0.00 0.00 0.00 0.00 43.42 42.30 1weq n LEU 46 CO 0.42 -0.94 -0.21 -0.63 0.00 0.00 0.00 177.39 176.03 1weq s ILE 47 N 9.33 5.04 -0.11 1.96 1.01 0.30 -4.93 121.20 133.79 1weq s ILE 47 Ca 1.02 0.07 -0.06 0.00 0.00 0.00 0.00 60.65 61.68 1weq s ILE 47 Cb -0.37 -3.34 -0.04 0.00 0.01 0.00 0.00 42.46 38.72 1weq s ILE 47 CO 0.34 0.36 0.10 -0.76 0.00 0.00 0.00 174.94 174.98 1weq s LEU 48 N 1.10 4.13 0.70 2.97 1.43 -1.26 -1.88 118.68 125.87 1weq s LEU 48 Ca 0.06 0.35 -0.17 0.00 -1.03 0.00 0.00 54.13 53.34 1weq s LEU 48 Cb -0.14 -1.99 -0.12 0.00 0.03 0.00 0.00 46.19 43.97 1weq s LEU 48 CO 0.04 0.38 -0.17 0.00 0.23 0.00 0.00 176.35 176.84 1weq n ALA 50 N -2.02 1.62 -0.03 0.00 0.00 -0.48 -3.11 120.51 116.48 1weq n ALA 50 Ca 0.05 -0.82 -0.09 0.00 0.00 0.00 0.00 53.44 52.59 1weq n ALA 50 Cb 0.50 0.13 -0.03 0.00 0.00 0.00 0.00 19.45 20.05 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 -0.30 0.75 0.00 0.00 2.02 -1.93 -3.37 112.91 110.09 1weq h THR 51 Ca -0.47 0.00 -0.13 0.00 0.77 0.00 0.00 66.41 66.58 1weq h THR 51 Cb 1.58 0.75 -0.02 0.00 -1.74 0.00 0.00 68.15 68.72 1weq h THR 51 CO -0.17 0.00 -1.48 0.00 0.37 0.00 0.00 175.52 174.24 1weq n GLY 53 N 2.87 0.62 0.86 0.00 0.00 -1.18 -5.01 105.19 103.35 1weq n GLY 53 Ca -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 46.02 45.69 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 -1.70 0.89 -4.84 1.61 7.64 -1.26 -4.85 113.62 111.10 1weq n SER 54 Ca -0.01 0.00 -0.32 0.00 1.01 0.00 0.00 58.87 59.55 1weq n SER 54 Cb 0.52 0.00 -0.02 0.00 -1.01 0.00 0.00 64.21 63.70 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 -1.81 3.36 -0.07 1.43 3.76 -1.26 -4.66 115.29 116.04 1weq s HIS 55 Ca 0.00 1.46 -0.03 0.00 -0.15 0.00 0.00 55.06 56.34 1weq s HIS 55 Cb 0.00 -2.83 0.04 0.00 1.11 0.00 0.00 32.58 30.90 1weq s HIS 55 CO 0.00 -0.58 0.14 0.20 -0.85 0.00 0.00 174.74 173.65 1weq s GLY 56 N -3.12 0.05 0.20 -2.22 0.00 -1.26 -2.32 107.32 98.65 1weq s GLY 56 Ca 0.60 0.54 -0.10 0.00 0.00 0.00 0.00 44.72 45.75 1weq s GLY 56 CO 0.35 1.38 0.36 -1.08 0.00 0.00 0.00 173.10 174.11 1weq s THR 57 N 1.87 0.03 0.67 0.90 -1.32 -0.79 -2.95 115.64 114.06 1weq s THR 57 Ca -0.01 -1.39 -0.11 0.00 -1.21 0.00 0.00 61.69 58.97 1weq s THR 57 Cb -0.12 -1.99 0.17 0.00 -1.51 0.00 0.00 72.50 69.05 1weq s THR 57 CO -0.05 -0.16 0.47 1.41 -2.21 0.00 0.00 174.62 174.08 1weq n HIS 58 N -0.29 -3.12 -0.02 9.09 -0.00 -1.26 -0.54 115.22 119.07 1weq n HIS 58 Ca -0.05 -0.44 -0.02 0.00 -0.00 0.00 0.00 57.72 57.22 1weq n HIS 58 Cb 0.63 -0.59 -0.01 0.00 -0.00 0.00 0.00 29.99 30.03 1weq n HIS 58 CO 0.00 0.00 0.00 -2.13 -0.00 0.00 0.00 176.34 174.21 1weq n ARG 59 N -3.55 0.15 0.25 -0.41 0.00 -0.84 -3.92 116.66 108.34 1weq n ARG 59 Ca 0.07 0.34 0.09 0.00 -0.00 0.00 0.00 57.85 58.35 1weq n ARG 59 Cb 0.29 -1.06 0.64 0.00 0.00 0.00 0.00 32.46 32.32 1weq n ARG 59 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.63 177.19 1weq h ASP 60 N -0.34 0.00 -0.69 6.15 5.19 -1.90 -2.38 116.42 122.45 1weq h ASP 60 Ca 0.00 0.00 -0.03 0.00 -0.62 0.00 0.00 57.03 56.38 1weq h ASP 60 Cb 0.17 0.00 -0.03 0.00 0.18 0.00 0.00 39.33 39.65 1weq h ASP 60 CO 0.00 0.14 0.31 0.00 -3.12 0.00 0.00 179.24 176.57 1weq n SER 62 N -4.31 2.51 -4.15 0.00 2.88 -0.90 -3.67 113.62 105.99 1weq n SER 62 Ca 0.07 -2.25 -0.28 0.00 -1.33 0.00 0.00 58.87 55.07 1weq n SER 62 Cb 0.16 -0.55 -0.09 0.00 -0.75 0.00 0.00 64.21 62.98 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 0.15 0.78 -4.74 -3.46 2.88 -0.68 -4.91 113.62 103.64 1weq n SER 63 Ca 0.09 -1.16 -0.23 0.00 -1.33 0.00 0.00 58.87 56.24 1weq n SER 63 Cb 0.58 -1.44 0.09 0.00 -0.75 0.00 0.00 64.21 62.69 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 -6.96 3.02 0.62 2.46 1.43 -1.22 -5.08 118.68 112.96 1weq s LEU 64 Ca 0.03 -0.32 -0.10 0.00 -1.03 0.00 0.00 54.13 52.71 1weq s LEU 64 Cb -0.02 -2.11 -0.02 0.00 0.03 0.00 0.00 46.19 44.07 1weq s LEU 64 CO 0.91 -1.73 1.01 -0.13 0.23 0.00 0.00 176.35 176.63 1weq s ARG 65 N -5.07 3.36 -0.34 1.70 3.00 -1.26 -4.89 118.95 115.45 1weq s ARG 65 Ca 0.65 0.56 -0.29 0.00 0.00 0.00 0.00 55.73 56.65 1weq s ARG 65 Cb -0.06 -2.11 -0.01 0.00 0.00 0.00 0.00 34.95 32.76 1weq s ARG 65 CO 0.43 -0.65 1.69 -1.25 0.00 0.00 0.00 175.30 175.52 1weq s PRO 66 N -5.16 3.44 -0.41 3.54 0.04 -1.26 -2.92 135.00 132.27 1weq s PRO 66 Ca 0.55 1.34 -0.02 0.00 0.04 0.00 0.00 61.00 62.92 1weq s PRO 66 Cb -0.11 -4.14 0.00 0.00 0.04 0.00 0.00 34.50 30.29 1weq s PRO 66 CO 0.52 -1.73 0.35 -1.71 0.04 0.00 0.00 177.00 174.47 1weq n ASN 67 N 9.75 -2.83 -3.12 6.66 2.85 -1.26 -5.03 115.26 122.27 1weq n ASN 67 Ca 0.21 -0.18 -0.16 0.00 -0.11 0.00 0.00 54.58 54.34 1weq n ASN 67 Cb 0.47 -1.95 0.15 0.00 1.24 0.00 0.00 39.78 39.69 1weq n ASN 67 CO 0.00 0.00 0.00 -0.24 -2.11 0.00 0.00 177.26 174.91 1weq n SER 68 N -0.65 -3.09 0.00 1.20 2.88 -1.15 -5.02 113.62 107.79 1weq n SER 68 Ca -0.04 -0.45 0.00 0.00 -1.33 0.00 0.00 58.87 57.06 1weq n SER 68 Cb 0.53 -0.51 0.00 0.00 -0.75 0.00 0.00 64.21 63.48 1weq n SER 68 CO 0.00 0.00 0.00 2.29 -1.23 0.00 0.00 175.04 176.10 1weq n LYS 69 N -3.82 0.00 -3.88 -1.46 0.00 -1.26 -5.09 118.16 102.65 1weq n LYS 69 Ca 0.07 0.00 -0.11 0.00 -0.00 0.00 0.00 58.31 58.27 1weq n LYS 69 Cb 0.31 -0.74 -0.11 0.00 -0.00 0.00 0.00 35.03 34.48 1weq n LYS 69 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 177.40 175.81 1weq s LYS 70 N -1.93 0.40 0.01 -1.58 -2.85 -1.26 -5.12 119.74 107.41 1weq s LYS 70 Ca 0.00 -0.34 0.07 0.00 -1.00 0.00 0.00 55.97 54.69 1weq s LYS 70 Cb 0.00 0.16 -0.02 0.00 -2.06 0.00 0.00 37.83 35.91 1weq s LYS 70 CO 0.00 -0.09 -0.20 -0.46 0.10 0.00 0.00 175.35 174.70 1weq s TRP 71 N -1.16 1.78 -0.04 1.78 -0.00 -1.26 -5.02 118.94 115.01 1weq s TRP 71 Ca -0.13 -0.35 0.03 0.00 -0.00 0.00 0.00 56.10 55.65 1weq s TRP 71 Cb -0.07 -1.10 -0.03 0.00 -0.00 0.00 0.00 33.47 32.27 1weq s TRP 71 CO 0.01 0.02 -0.12 -1.21 -0.00 0.00 0.00 176.95 175.66 1weq s GLU 72 N -0.79 2.55 0.76 5.86 2.02 -1.26 -1.39 118.70 126.45 1weq s GLU 72 Ca 0.07 -0.67 -0.12 0.00 0.02 0.00 0.00 54.97 54.27 1weq s GLU 72 Cb -0.08 -2.44 0.05 0.00 0.10 0.00 0.00 34.13 31.76 1weq s GLU 72 CO 0.00 0.63 1.14 0.00 0.02 0.00 0.00 175.26 177.05 1weq h ASN 74 N -0.86 -0.69 -0.97 0.00 -1.24 -1.94 0.27 115.58 110.15 1weq h ASN 74 Ca -0.46 0.12 0.31 0.00 0.71 0.00 0.00 56.30 56.99 1weq h ASN 74 Cb 1.29 0.31 -0.15 0.00 0.73 0.00 0.00 38.32 40.50 1weq h ASN 74 CO 0.65 -0.27 0.44 -0.33 -1.29 0.00 0.00 177.43 176.63 1weq h GLU 75 N -0.26 0.22 0.02 6.67 4.39 -2.03 -2.21 114.58 121.37 1weq h GLU 75 Ca 0.11 -0.01 -0.00 0.00 0.34 0.00 0.00 59.36 59.80 1weq h GLU 75 Cb 0.43 -0.05 0.00 0.00 -0.10 0.00 0.00 28.75 29.03 1weq h GLU 75 CO -0.31 0.14 -0.01 0.00 -1.16 0.00 0.00 179.01 177.67 1weq n LEU 77 N -4.79 -3.20 -4.57 0.00 4.77 0.83 -4.64 117.00 105.40 1weq n LEU 77 Ca -0.01 0.41 -0.27 0.00 -0.03 0.00 0.00 56.01 56.11 1weq n LEU 77 Cb 0.02 -0.62 -0.05 0.00 -2.33 0.00 0.00 43.42 40.44 1weq n LEU 77 CO 0.02 -3.84 1.40 -2.16 -1.33 0.00 0.00 177.39 171.48 1weq s PRO 78 N -0.94 2.53 0.02 3.23 0.04 -1.26 -4.93 135.00 133.70 1weq s PRO 78 Ca 0.40 -0.59 -0.30 0.00 0.04 0.00 0.00 61.00 60.54 1weq s PRO 78 Cb -0.32 -5.12 -0.05 0.00 0.04 0.00 0.00 34.50 29.05 1weq s PRO 78 CO 0.53 -3.59 1.14 0.00 0.04 0.00 0.00 177.00 175.12 1weq s ALA 79 N 10.42 3.35 -0.21 8.56 0.00 -1.26 -5.01 121.76 137.61 1weq s ALA 79 Ca 0.70 0.73 -0.28 0.00 0.00 0.00 0.00 51.96 53.11 1weq s ALA 79 Cb -0.05 -3.43 0.12 0.00 0.00 0.00 0.00 23.12 19.76 1weq s ALA 79 CO 0.04 -0.44 0.97 0.45 0.00 0.00 0.00 175.76 176.78 1weq s SER 80 N 1.11 -0.44 0.00 0.00 0.15 -1.26 -5.14 113.70 108.12 1weq s SER 80 Ca 0.56 0.67 0.00 0.00 0.70 0.00 0.00 55.95 57.89 1weq s SER 80 Cb -0.26 0.62 0.00 0.00 -1.71 0.00 0.00 66.02 64.66 1weq s SER 80 CO 0.28 -0.28 0.00 0.61 1.20 0.00 0.00 173.24 175.05 1weq n GLY 81 N 1.46 0.20 3.74 9.45 0.00 -1.26 -5.03 105.19 113.74 1weq n GLY 81 Ca -0.12 -1.64 -0.41 0.00 0.00 0.00 0.00 46.02 43.84 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 0.00 4.39 -0.02 1.61 0.04 -1.26 -5.04 135.00 134.72 1weq s PRO 82 Ca 0.00 2.05 0.00 0.00 0.04 0.00 0.00 61.00 63.09 1weq s PRO 82 Cb 0.00 -3.20 0.03 0.00 0.04 0.00 0.00 34.50 31.37 1weq s PRO 82 CO 0.00 -0.26 0.03 -1.54 0.04 0.00 0.00 177.00 175.26 1weq s SER 83 N 0.39 0.11 -0.03 6.66 1.04 -1.26 -5.15 113.70 115.47 1weq s SER 83 Ca 0.57 0.03 0.01 0.00 0.48 0.00 0.00 55.95 57.05 1weq s SER 83 Cb -0.36 -0.09 0.02 0.00 0.10 0.00 0.00 66.02 65.68 1weq s SER 83 CO 0.38 -0.13 -0.05 -0.44 0.98 0.00 0.00 173.24 173.98 1weq s SER 84 N 1.07 0.83 0.00 7.02 0.01 -1.26 -5.28 113.70 116.09 1weq s SER 84 Ca -0.09 -0.12 0.00 0.00 1.31 0.00 0.00 55.95 57.05 1weq s SER 84 Cb -0.13 -0.33 0.00 0.00 0.21 0.00 0.00 66.02 65.77 1weq s SER 84 CO -0.03 -0.02 0.00 0.61 0.41 0.00 0.00 173.24 174.21