#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 0.40 0.30 1.61 0.01 -1.26 -5.19 113.70 109.58 1weq s SER 2 Ca 0.00 -1.26 0.04 0.00 1.31 0.00 0.00 55.95 56.05 1weq s SER 2 Cb 0.00 0.58 -0.03 0.00 0.21 0.00 0.00 66.02 66.78 1weq s SER 2 CO 0.00 -1.16 0.21 -0.94 0.41 0.00 0.00 173.24 171.76 1weq s SER 3 N -3.14 1.44 0.00 2.44 1.04 -1.26 -5.18 113.70 109.04 1weq s SER 3 Ca 0.29 -1.63 0.00 0.00 0.48 0.00 0.00 55.95 55.09 1weq s SER 3 Cb 0.01 0.47 0.00 0.00 0.10 0.00 0.00 66.02 66.60 1weq s SER 3 CO 0.15 -0.96 0.00 0.61 0.98 0.00 0.00 173.24 174.01 1weq n GLY 4 N -0.57 3.05 3.52 7.32 0.00 -1.26 -5.19 105.19 112.06 1weq n GLY 4 Ca 0.04 -0.83 -0.24 0.00 0.00 0.00 0.00 46.02 44.98 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 1.60 2.91 0.49 1.61 0.01 -1.26 -5.17 113.70 113.89 1weq s SER 5 Ca 0.00 -1.41 0.04 0.00 1.31 0.00 0.00 55.95 55.89 1weq s SER 5 Cb 0.00 -0.10 -0.01 0.00 0.21 0.00 0.00 66.02 66.12 1weq s SER 5 CO 0.00 -0.60 0.16 -0.44 0.41 0.00 0.00 173.24 172.77 1weq s SER 6 N -3.58 4.32 0.00 2.44 0.01 -1.26 -5.16 113.70 110.47 1weq s SER 6 Ca 0.34 -1.37 0.00 0.00 1.31 0.00 0.00 55.95 56.23 1weq s SER 6 Cb 0.08 0.16 0.00 0.00 0.21 0.00 0.00 66.02 66.47 1weq s SER 6 CO 0.16 -0.81 0.00 0.61 0.41 0.00 0.00 173.24 173.61 1weq n GLY 7 N -1.37 4.74 4.01 3.44 0.00 -1.26 -5.15 105.19 109.60 1weq n GLY 7 Ca -0.08 -2.09 -0.21 0.00 0.00 0.00 0.00 46.02 43.64 1weq n GLY 7 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1weq s GLU 8 N 0.37 2.12 -0.01 1.61 2.02 -1.26 -5.11 118.70 118.45 1weq s GLU 8 Ca 0.00 -1.34 -0.06 0.00 0.02 0.00 0.00 54.97 53.59 1weq s GLU 8 Cb 0.00 -2.52 -0.04 0.00 0.10 0.00 0.00 34.13 31.66 1weq s GLU 8 CO 0.00 -1.03 0.23 -0.51 0.02 0.00 0.00 175.26 173.97 1weq s LEU 9 N -4.83 4.37 0.21 1.80 1.02 -1.26 -5.05 118.68 114.94 1weq s LEU 9 Ca 0.63 0.50 -0.32 0.00 0.02 0.00 0.00 54.13 54.96 1weq s LEU 9 Cb -0.06 -2.60 -0.12 0.00 0.02 0.00 0.00 46.19 43.43 1weq s LEU 9 CO 0.40 0.27 1.70 -1.83 0.02 0.00 0.00 176.35 176.91 1weq s GLU 10 N -1.73 4.13 -0.01 1.70 1.03 -1.26 -4.93 118.70 117.63 1weq s GLU 10 Ca 0.26 2.59 -0.25 0.00 0.03 0.00 0.00 54.97 57.60 1weq s GLU 10 Cb -0.13 -3.07 -0.19 0.00 -0.80 0.00 0.00 34.13 29.93 1weq s GLU 10 CO 0.16 -0.73 1.28 -1.00 -1.33 0.00 0.00 175.26 173.64 1weq h PRO 11 N 6.60 0.06 -3.08 -4.83 0.13 -2.07 -3.32 132.00 125.49 1weq h PRO 11 Ca -0.43 -0.03 -0.68 0.00 -0.87 0.00 0.00 66.00 63.98 1weq h PRO 11 Cb 1.20 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 1weq h PRO 11 CO 0.94 0.53 3.60 0.41 -0.23 0.00 0.00 178.00 183.25 1weq n GLY 12 N 0.22 4.38 3.26 1.56 0.00 -1.26 -4.83 105.19 108.52 1weq n GLY 12 Ca -0.08 -1.58 -0.44 0.00 0.00 0.00 0.00 46.02 43.92 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 1.90 3.98 0.66 4.61 0.00 -1.25 -5.06 121.76 126.59 1weq s ALA 13 Ca 0.65 -3.34 -0.07 0.00 0.00 0.00 0.00 51.96 49.20 1weq s ALA 13 Cb 0.17 -3.29 0.03 0.00 0.00 0.00 0.00 23.12 20.04 1weq s ALA 13 CO -0.07 -2.23 0.98 -0.06 0.00 0.00 0.00 175.76 174.38 1weq s PHE 14 N 0.02 3.13 0.33 0.00 0.40 -1.26 -5.11 117.98 115.49 1weq s PHE 14 Ca 0.18 0.64 0.03 0.00 -0.60 0.00 0.00 56.93 57.18 1weq s PHE 14 Cb -0.13 -2.98 -0.02 0.00 0.51 0.00 0.00 43.02 40.40 1weq s PHE 14 CO -0.08 -1.12 0.34 -1.12 0.70 0.00 0.00 175.22 173.94 1weq s SER 15 N -4.40 1.33 0.21 1.36 0.01 -1.26 -5.19 113.70 105.76 1weq s SER 15 Ca 0.57 -1.64 -0.05 0.00 1.31 0.00 0.00 55.95 56.13 1weq s SER 15 Cb -0.11 0.58 -0.03 0.00 0.21 0.00 0.00 66.02 66.68 1weq s SER 15 CO 0.46 -1.13 0.25 -0.70 0.41 0.00 0.00 173.24 172.53 1weq s GLU 16 N -3.35 1.29 0.30 12.44 2.12 -1.26 -5.17 118.70 125.07 1weq s GLU 16 Ca 0.37 -1.46 0.06 0.00 0.36 0.00 0.00 54.97 54.30 1weq s GLU 16 Cb 0.02 0.34 -0.06 0.00 0.26 0.00 0.00 34.13 34.69 1weq s GLU 16 CO 0.24 -0.47 -0.03 -0.51 -0.54 0.00 0.00 175.26 173.95 1weq s LEU 17 N -3.09 2.47 -0.15 2.70 1.43 -1.26 -5.08 118.68 115.70 1weq s LEU 17 Ca 0.31 -1.24 -0.23 0.00 -1.03 0.00 0.00 54.13 51.95 1weq s LEU 17 Cb 0.04 -0.63 -0.24 0.00 0.03 0.00 0.00 46.19 45.40 1weq s LEU 17 CO 0.09 -0.39 0.51 1.88 0.23 0.00 0.00 176.35 178.68 1weq h TYR 18 N 2.20 0.14 -3.84 0.29 -1.99 -2.07 -3.46 116.97 108.24 1weq h TYR 18 Ca -0.40 -0.10 -0.50 0.00 2.00 0.00 0.00 58.73 59.73 1weq h TYR 18 Cb 1.24 -0.01 0.02 0.00 2.00 0.00 0.00 36.73 39.98 1weq h TYR 18 CO 0.67 1.34 0.47 -0.65 -0.00 0.00 0.00 178.16 179.98 1weq s GLN 19 N -2.35 4.54 0.10 4.88 -1.52 -1.26 -4.95 119.66 119.11 1weq s GLN 19 Ca -0.23 1.77 -0.34 0.00 -1.95 0.00 0.00 55.36 54.61 1weq s GLN 19 Cb 0.02 -3.07 -0.13 0.00 -0.22 0.00 0.00 33.01 29.62 1weq s GLN 19 CO 0.68 0.13 1.68 -2.13 -0.25 0.00 0.00 175.29 175.40 1weq n ARG 20 N 0.95 2.26 -2.76 2.91 3.00 -1.26 -4.93 116.66 116.83 1weq n ARG 20 Ca 0.00 0.82 -0.42 0.00 -0.00 0.00 0.00 57.85 58.25 1weq n ARG 20 Cb 0.46 -2.62 -0.03 0.00 0.00 0.00 0.00 32.46 30.26 1weq n ARG 20 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 177.63 177.16 1weq s TYR 21 N 1.82 3.64 -0.28 -0.14 6.14 -1.26 -5.02 117.35 122.25 1weq s TYR 21 Ca 0.82 1.63 0.01 0.00 0.64 0.00 0.00 57.07 60.17 1weq s TYR 21 Cb -0.65 -3.08 0.17 0.00 0.42 0.00 0.00 41.96 38.83 1weq s TYR 21 CO 0.40 -0.00 0.49 -0.98 0.64 0.00 0.00 175.55 176.11 1weq s ARG 22 N 1.01 0.47 -0.24 4.97 1.70 -1.26 -4.75 118.95 120.86 1weq s ARG 22 Ca 0.50 0.56 -0.05 0.00 -0.47 0.00 0.00 55.73 56.27 1weq s ARG 22 Cb -0.20 0.01 0.12 0.00 -0.57 0.00 0.00 34.95 34.31 1weq s ARG 22 CO 0.26 -0.83 0.44 -1.01 -1.08 0.00 0.00 175.30 173.08 1weq s HIS 23 N 2.70 -0.94 -0.29 5.89 3.76 -1.16 -4.87 115.29 120.38 1weq s HIS 23 Ca 0.13 1.31 -0.37 0.00 -0.15 0.00 0.00 55.06 55.98 1weq s HIS 23 Cb -0.13 0.25 -0.13 0.00 1.11 0.00 0.00 32.58 33.68 1weq s HIS 23 CO -0.23 -0.64 2.00 0.00 -0.85 0.00 0.00 174.74 175.02 1weq n ASP 25 N 7.91 1.30 -4.85 0.00 8.00 -1.25 -5.00 116.55 122.66 1weq n ASP 25 Ca 0.34 -2.80 -0.29 0.00 0.71 0.00 0.00 54.79 52.75 1weq n ASP 25 Cb 0.20 -0.38 0.10 0.00 -0.02 0.00 0.00 41.12 41.02 1weq n ASP 25 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1weq s ALA 26 N -1.58 2.32 0.00 2.24 0.00 -1.26 -4.97 121.76 118.50 1weq s ALA 26 Ca 0.28 -0.53 -0.24 0.00 0.00 0.00 0.00 51.96 51.48 1weq s ALA 26 Cb 0.28 -3.01 -0.18 0.00 0.00 0.00 0.00 23.12 20.21 1weq s ALA 26 CO -0.06 -1.85 1.29 -1.00 0.00 0.00 0.00 175.76 174.14 1weq h PRO 27 N -1.18 0.13 -5.05 0.00 0.13 -1.93 -3.45 132.00 120.65 1weq h PRO 27 Ca -0.48 -0.07 -0.51 0.00 -0.87 0.00 0.00 66.00 64.08 1weq h PRO 27 Cb 1.32 0.00 -0.31 0.00 0.13 0.00 0.00 31.00 32.14 1weq h PRO 27 CO 0.64 0.58 -0.82 0.42 -0.23 0.00 0.00 178.00 178.59 1weq s ILE 28 N -4.27 1.17 -0.17 -3.56 -1.09 -1.23 -5.13 121.20 106.92 1weq s ILE 28 Ca -0.15 -0.58 0.01 0.00 -2.23 0.00 0.00 60.65 57.70 1weq s ILE 28 Cb 0.03 -1.01 0.02 0.00 -1.58 0.00 0.00 42.46 39.92 1weq s ILE 28 CO 0.70 0.34 -0.19 0.00 -1.23 0.00 0.00 174.94 174.57 1weq h LEU 30 N 7.96 0.16 -8.95 0.00 3.38 -1.92 -3.46 115.31 112.48 1weq h LEU 30 Ca -0.44 -0.32 -0.61 0.00 0.09 0.00 0.00 57.88 56.60 1weq h LEU 30 Cb 1.14 -0.05 -0.00 0.00 0.09 0.00 0.00 40.66 41.84 1weq h LEU 30 CO 0.62 1.28 1.41 0.00 0.09 0.00 0.00 178.44 181.83 1weq n TYR 31 N -3.24 1.98 -0.20 1.13 9.36 -1.26 -4.86 117.16 120.07 1weq n TYR 31 Ca -0.19 -0.05 -0.05 0.00 3.32 0.00 0.00 57.90 60.92 1weq n TYR 31 Cb 1.04 -2.69 -0.05 0.00 -0.63 0.00 0.00 39.34 37.02 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 8.28 -0.21 -0.41 2.98 1.02 -1.26 0.14 120.64 131.16 1weq n GLU 32 Ca 0.31 1.16 0.34 0.00 -0.02 0.00 0.00 57.16 58.95 1weq n GLU 32 Cb 0.38 -1.72 0.62 0.00 -0.02 0.00 0.00 31.44 30.70 1weq n GLU 32 CO 0.00 0.00 0.00 1.96 1.18 0.00 0.00 177.13 180.27 1weq h GLN 33 N 0.00 0.12 -3.03 3.49 7.50 -1.99 -3.43 115.11 117.76 1weq h GLN 33 Ca 0.08 -0.01 -0.16 0.00 0.50 0.00 0.00 58.65 59.06 1weq h GLN 33 Cb 0.20 -0.03 -0.03 0.00 0.05 0.00 0.00 27.48 27.67 1weq h GLN 33 CO -0.46 0.08 -0.18 0.41 -1.50 0.00 0.00 178.83 177.18 1weq n GLY 34 N -1.48 0.08 1.14 3.46 0.00 0.37 -4.90 105.19 103.87 1weq n GLY 34 Ca 0.36 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 46.31 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 -2.17 1.16 -0.67 1.61 1.85 -1.26 -4.94 116.66 112.24 1weq n ARG 35 Ca -0.09 -1.00 -0.07 0.00 -1.00 0.00 0.00 57.85 55.69 1weq n ARG 35 Cb 0.43 0.07 -0.10 0.00 -1.05 0.00 0.00 32.46 31.81 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 -2.17 4.06 -4.82 2.89 5.68 -1.26 -4.73 116.55 116.20 1weq n ASP 36 Ca 0.01 -2.21 -0.37 0.00 -0.50 0.00 0.00 54.79 51.72 1weq n ASP 36 Cb 0.19 -1.03 -0.06 0.00 -1.14 0.00 0.00 41.12 39.07 1weq n ASP 36 CO 0.00 0.00 0.00 -0.94 -1.33 0.00 0.00 177.20 174.93 1weq s SER 37 N 2.17 6.56 -0.13 -1.12 1.04 -1.26 -5.01 113.70 115.95 1weq s SER 37 Ca 0.38 0.67 -0.27 0.00 0.48 0.00 0.00 55.95 57.21 1weq s SER 37 Cb 0.18 -2.17 0.07 0.00 0.10 0.00 0.00 66.02 64.20 1weq s SER 37 CO 0.00 0.29 0.66 -0.36 0.98 0.00 0.00 173.24 174.81 1weq s PHE 38 N -0.63 -0.66 0.24 5.02 0.08 -1.26 -4.83 117.98 115.94 1weq s PHE 38 Ca 0.19 1.35 0.06 0.00 0.12 0.00 0.00 56.93 58.65 1weq s PHE 38 Cb -0.14 0.33 -0.03 0.00 -0.57 0.00 0.00 43.02 42.60 1weq s PHE 38 CO 0.08 -0.50 0.23 -2.00 -0.10 0.00 0.00 175.22 172.92 1weq s GLU 39 N -0.59 3.03 0.26 0.44 2.12 -0.40 -4.90 118.70 118.66 1weq s GLU 39 Ca -0.07 -0.98 0.10 0.00 0.36 0.00 0.00 54.97 54.38 1weq s GLU 39 Cb -0.02 -2.64 0.84 0.00 0.26 0.00 0.00 34.13 32.57 1weq s GLU 39 CO 0.06 0.41 1.19 -3.47 -0.54 0.00 0.00 175.26 172.91 1weq n ASP 40 N -1.16 0.12 -3.05 -1.70 -0.08 -1.26 -4.53 116.55 104.89 1weq n ASP 40 Ca -0.08 1.26 -0.10 0.00 -1.51 0.00 0.00 54.79 54.37 1weq n ASP 40 Cb 0.57 -0.55 0.01 0.00 2.34 0.00 0.00 41.12 43.49 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 -5.36 2.15 0.00 -0.67 2.02 -1.26 -4.97 118.70 110.61 1weq s GLU 41 Ca -0.08 -1.46 0.00 0.00 0.02 0.00 0.00 54.97 53.45 1weq s GLU 41 Cb 0.24 0.59 0.00 0.00 0.10 0.00 0.00 34.13 35.07 1weq s GLU 41 CO 0.59 -0.99 0.00 0.41 0.02 0.00 0.00 175.26 175.29 1weq n GLY 42 N -0.53 -0.75 0.28 -1.39 0.00 -1.26 -4.64 105.19 96.90 1weq n GLY 42 Ca -0.06 -2.18 -0.07 0.00 0.00 0.00 0.00 46.02 43.71 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 4.00 0.85 -1.99 1.61 0.11 -2.01 -3.09 114.38 113.86 1weq h ARG 43 Ca 0.00 -0.28 -0.47 0.00 0.10 0.00 0.00 59.98 59.34 1weq h ARG 43 Cb 0.00 -0.07 -0.17 0.00 1.11 0.00 0.00 29.97 30.84 1weq h ARG 43 CO 0.00 0.90 0.32 0.91 0.10 0.00 0.00 179.97 182.20 1weq n TRP 44 N -4.17 1.44 -4.25 4.08 5.03 -1.26 -1.84 117.44 116.47 1weq n TRP 44 Ca 0.02 -1.90 -0.35 0.00 3.03 0.00 0.00 57.50 58.30 1weq n TRP 44 Cb 0.36 -1.40 -0.09 0.00 -1.03 0.00 0.00 31.31 29.15 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 -1.46 3.25 -0.37 -0.99 1.70 -1.17 -1.28 118.95 118.64 1weq s ARG 45 Ca 0.59 -0.37 -0.28 0.00 -0.47 0.00 0.00 55.73 55.21 1weq s ARG 45 Cb 0.38 -2.92 -0.02 0.00 -0.57 0.00 0.00 34.95 31.82 1weq s ARG 45 CO -0.20 0.62 1.83 -1.17 -1.08 0.00 0.00 175.30 175.30 1weq s LEU 46 N -0.63 3.47 -0.29 -1.89 2.96 -1.26 -3.26 118.68 117.78 1weq s LEU 46 Ca 0.11 1.19 -0.10 0.00 -0.22 0.00 0.00 54.13 55.10 1weq s LEU 46 Cb -0.12 -3.36 -0.03 0.00 0.50 0.00 0.00 46.19 43.18 1weq s LEU 46 CO 0.02 -1.83 0.17 -0.63 -1.32 0.00 0.00 176.35 172.76 1weq s ILE 47 N 7.35 4.95 -0.05 6.68 1.01 0.09 -4.93 121.20 136.30 1weq s ILE 47 Ca 0.79 -0.09 -0.13 0.00 0.00 0.00 0.00 60.65 61.22 1weq s ILE 47 Cb -0.21 -3.42 -0.05 0.00 0.01 0.00 0.00 42.46 38.79 1weq s ILE 47 CO 0.32 0.18 0.34 -0.76 0.00 0.00 0.00 174.94 175.02 1weq s LEU 48 N 1.69 4.41 0.90 2.97 1.43 -1.26 -2.77 118.68 126.06 1weq s LEU 48 Ca 0.06 0.79 -0.15 0.00 -1.03 0.00 0.00 54.13 53.80 1weq s LEU 48 Cb -0.16 -2.46 -0.03 0.00 0.03 0.00 0.00 46.19 43.57 1weq s LEU 48 CO 0.08 0.29 0.10 0.00 0.23 0.00 0.00 176.35 177.06 1weq n ALA 50 N -3.01 1.71 -0.09 0.00 0.00 -1.05 -3.37 120.51 114.70 1weq n ALA 50 Ca 0.05 -0.71 -0.06 0.00 0.00 0.00 0.00 53.44 52.72 1weq n ALA 50 Cb 0.53 0.17 0.00 0.00 0.00 0.00 0.00 19.45 20.15 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 -0.23 0.65 0.00 0.00 2.02 -1.93 -3.37 112.91 110.04 1weq h THR 51 Ca -0.40 0.00 -0.02 0.00 0.77 0.00 0.00 66.41 66.76 1weq h THR 51 Cb 1.51 0.65 -0.00 0.00 -1.74 0.00 0.00 68.15 68.57 1weq h THR 51 CO -0.14 0.00 -1.06 0.00 0.37 0.00 0.00 175.52 174.69 1weq n GLY 53 N 3.18 0.63 0.68 0.00 0.00 -1.22 -5.02 105.19 103.46 1weq n GLY 53 Ca -0.02 -0.39 0.00 0.00 0.00 0.00 0.00 46.02 45.60 1weq n GLY 53 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1weq n SER 54 N -1.11 1.26 -4.81 1.61 3.41 -1.26 -4.84 113.62 107.89 1weq n SER 54 Ca 0.00 0.00 -0.30 0.00 -0.26 0.00 0.00 58.87 58.31 1weq n SER 54 Cb 0.46 0.00 0.10 0.00 -0.26 0.00 0.00 64.21 64.51 1weq n SER 54 CO 0.00 0.00 0.00 -1.00 -0.16 0.00 0.00 175.04 173.88 1weq s HIS 55 N -2.00 2.80 -0.29 7.33 3.76 -1.26 -4.79 115.29 120.84 1weq s HIS 55 Ca 0.00 1.08 -0.10 0.00 -0.15 0.00 0.00 55.06 55.89 1weq s HIS 55 Cb 0.00 -3.18 0.12 0.00 1.11 0.00 0.00 32.58 30.63 1weq s HIS 55 CO 0.00 -1.85 0.64 0.20 -0.85 0.00 0.00 174.74 172.88 1weq s GLY 56 N -3.96 -0.69 0.23 -2.22 0.00 -1.26 -3.25 107.32 96.17 1weq s GLY 56 Ca 0.61 2.29 -0.12 0.00 0.00 0.00 0.00 44.72 47.50 1weq s GLY 56 CO 0.54 2.93 0.45 -1.08 0.00 0.00 0.00 173.10 175.94 1weq s THR 57 N 2.72 0.01 1.38 0.90 -1.32 -1.11 -2.39 115.64 115.81 1weq s THR 57 Ca -0.06 -1.38 -0.23 0.00 -1.21 0.00 0.00 61.69 58.81 1weq s THR 57 Cb -0.11 -2.13 0.36 0.00 -1.51 0.00 0.00 72.50 69.10 1weq s THR 57 CO -0.19 -0.04 0.84 1.41 -2.21 0.00 0.00 174.62 174.44 1weq n HIS 58 N -0.36 -3.73 -0.01 9.09 -0.00 -1.26 -0.73 115.22 118.22 1weq n HIS 58 Ca -0.03 -0.79 -0.01 0.00 -0.00 0.00 0.00 57.72 56.90 1weq n HIS 58 Cb 0.62 -1.18 -0.00 0.00 -0.00 0.00 0.00 29.99 29.43 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 -1.34 -3.31 114.38 110.44 1weq h ARG 59 Ca -0.38 0.00 -0.01 0.00 -1.11 0.00 0.00 59.98 58.49 1weq h ARG 59 Cb 1.25 0.00 -0.00 0.00 -0.01 0.00 0.00 29.97 31.21 1weq h ARG 59 CO 0.23 0.00 -0.04 -0.44 -3.11 0.00 0.00 179.97 176.60 1weq h ASP 60 N -0.21 0.00 -0.84 -3.80 5.19 -1.88 -2.09 116.42 112.80 1weq h ASP 60 Ca 0.00 0.00 -0.02 0.00 -0.62 0.00 0.00 57.03 56.39 1weq h ASP 60 Cb 0.06 0.00 -0.04 0.00 0.18 0.00 0.00 39.33 39.53 1weq h ASP 60 CO 0.00 0.04 0.43 0.00 -3.12 0.00 0.00 179.24 176.60 1weq n SER 62 N -4.36 2.76 -4.11 0.00 2.88 -0.79 -3.54 113.62 106.47 1weq n SER 62 Ca 0.08 -2.27 -0.37 0.00 -1.33 0.00 0.00 58.87 54.98 1weq n SER 62 Cb 0.11 -0.56 -0.03 0.00 -0.75 0.00 0.00 64.21 62.99 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 0.16 -1.90 -5.03 -3.46 2.88 -0.69 -4.95 113.62 100.62 1weq n SER 63 Ca 0.10 -1.22 -0.20 0.00 -1.33 0.00 0.00 58.87 56.21 1weq n SER 63 Cb 0.64 -2.01 0.06 0.00 -0.75 0.00 0.00 64.21 62.15 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 -7.27 3.08 0.32 2.46 1.43 -1.20 -5.06 118.68 112.43 1weq s LEU 64 Ca 0.25 -0.87 0.07 0.00 -1.03 0.00 0.00 54.13 52.54 1weq s LEU 64 Cb -0.13 -1.60 -0.02 0.00 0.03 0.00 0.00 46.19 44.48 1weq s LEU 64 CO 0.96 -1.34 0.40 -0.13 0.23 0.00 0.00 176.35 176.47 1weq s ARG 65 N -4.66 3.07 0.39 1.70 3.00 -1.26 -4.83 118.95 116.36 1weq s ARG 65 Ca 0.61 -1.04 -0.26 0.00 0.00 0.00 0.00 55.73 55.05 1weq s ARG 65 Cb -0.06 -2.74 -0.09 0.00 0.00 0.00 0.00 34.95 32.06 1weq s ARG 65 CO 0.38 0.14 1.19 -1.25 0.00 0.00 0.00 175.30 175.77 1weq s PRO 66 N -4.09 4.07 -1.65 3.54 0.04 -1.26 -3.27 135.00 132.38 1weq s PRO 66 Ca 0.42 1.90 -0.16 0.00 0.04 0.00 0.00 61.00 63.19 1weq s PRO 66 Cb -0.09 -2.72 0.13 0.00 0.04 0.00 0.00 34.50 31.87 1weq s PRO 66 CO 0.29 -0.32 0.80 0.27 0.04 0.00 0.00 177.00 178.09 1weq n ASN 67 N 0.14 -3.41 -3.04 6.66 6.94 -1.26 -4.93 115.26 116.37 1weq n ASN 67 Ca 0.04 -0.97 -0.14 0.00 -0.02 0.00 0.00 54.58 53.49 1weq n ASN 67 Cb 0.46 -3.00 0.13 0.00 -2.36 0.00 0.00 39.78 35.00 1weq n ASN 67 CO 0.00 0.00 0.00 -0.24 -1.03 0.00 0.00 177.26 175.99 1weq n SER 68 N -2.71 -2.07 -0.00 0.53 2.88 -1.20 -5.05 113.62 105.99 1weq n SER 68 Ca 0.04 -0.67 -0.00 0.00 -1.33 0.00 0.00 58.87 56.91 1weq n SER 68 Cb 0.51 -0.47 -0.00 0.00 -0.75 0.00 0.00 64.21 63.50 1weq n SER 68 CO 0.00 0.00 0.00 1.17 -1.23 0.00 0.00 175.04 174.98 1weq n LYS 69 N -3.34 0.02 -4.03 -1.46 3.00 -1.26 -5.11 118.16 105.97 1weq n LYS 69 Ca 0.07 0.01 -0.08 0.00 -0.00 0.00 0.00 58.31 58.30 1weq n LYS 69 Cb 0.28 -0.27 -0.11 0.00 0.00 0.00 0.00 35.03 34.94 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 -1.13 0.46 0.08 1.64 -2.85 -1.26 -5.17 119.74 111.51 1weq s LYS 70 Ca -0.01 -0.90 0.08 0.00 -1.00 0.00 0.00 55.97 54.14 1weq s LYS 70 Cb 0.00 0.14 -0.03 0.00 -2.06 0.00 0.00 37.83 35.88 1weq s LYS 70 CO 0.02 -0.07 -0.21 -0.46 0.10 0.00 0.00 175.35 174.72 1weq s TRP 71 N -2.60 1.80 0.01 1.78 -0.00 -1.26 -5.05 118.94 113.62 1weq s TRP 71 Ca -0.05 -0.40 0.05 0.00 -0.00 0.00 0.00 56.10 55.70 1weq s TRP 71 Cb -0.02 -1.02 -0.03 0.00 -0.00 0.00 0.00 33.47 32.40 1weq s TRP 71 CO -0.05 0.16 -0.13 -1.21 -0.00 0.00 0.00 176.95 175.72 1weq s GLU 72 N -1.61 2.33 1.22 5.86 2.02 -1.26 -2.51 118.70 124.74 1weq s GLU 72 Ca 0.07 -0.84 -0.19 0.00 0.02 0.00 0.00 54.97 54.03 1weq s GLU 72 Cb -0.09 -2.34 0.29 0.00 0.10 0.00 0.00 34.13 32.08 1weq s GLU 72 CO 0.03 0.58 1.08 0.00 0.02 0.00 0.00 175.26 176.97 1weq h ASN 74 N -2.65 -0.56 -1.45 0.00 -0.73 -1.93 0.21 115.58 108.48 1weq h ASN 74 Ca -0.46 0.02 0.45 0.00 1.87 0.00 0.00 56.30 58.18 1weq h ASN 74 Cb 1.30 0.14 -0.11 0.00 0.27 0.00 0.00 38.32 39.93 1weq h ASN 74 CO 0.36 -0.34 0.98 1.05 -0.37 0.00 0.00 177.43 179.11 1weq h GLU 75 N -0.78 0.07 0.01 6.67 4.11 -1.93 0.11 114.58 122.84 1weq h GLU 75 Ca -0.07 -0.00 -0.00 0.00 0.07 0.00 0.00 59.36 59.36 1weq h GLU 75 Cb 0.50 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.74 1weq h GLU 75 CO 0.11 0.05 -0.00 0.00 0.07 0.00 0.00 179.01 179.23 1weq n LEU 77 N -4.68 -3.40 0.00 0.00 4.77 0.74 -4.76 117.00 109.67 1weq n LEU 77 Ca -0.07 0.35 0.03 0.00 -0.03 0.00 0.00 56.01 56.29 1weq n LEU 77 Cb 0.33 -0.94 0.19 0.00 -2.33 0.00 0.00 43.42 40.67 1weq n LEU 77 CO 0.24 -4.90 0.42 -0.81 -1.33 0.00 0.00 177.39 171.01 1weq n PRO 78 N 0.99 0.49 -2.72 3.23 -0.04 -1.26 -4.78 135.00 130.91 1weq n PRO 78 Ca 0.03 0.00 -0.38 0.00 -0.04 0.00 0.00 63.50 63.11 1weq n PRO 78 Cb 0.53 -1.20 -0.06 0.00 -0.04 0.00 0.00 33.50 32.73 1weq n PRO 78 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1weq s ALA 79 N -2.00 3.25 0.08 0.55 0.00 -1.26 -4.99 121.76 117.39 1weq s ALA 79 Ca 0.09 0.61 -0.34 0.00 0.00 0.00 0.00 51.96 52.33 1weq s ALA 79 Cb 0.04 -3.21 -0.17 0.00 0.00 0.00 0.00 23.12 19.77 1weq s ALA 79 CO 0.07 0.11 1.61 0.66 0.00 0.00 0.00 175.76 178.21 1weq h SER 80 N 3.45 -0.96 0.00 0.00 4.64 -1.93 -3.46 113.55 115.29 1weq h SER 80 Ca -0.46 0.05 0.00 0.00 -0.47 0.00 0.00 61.79 60.91 1weq h SER 80 Cb 1.20 0.28 0.00 0.00 -0.31 0.00 0.00 62.40 63.57 1weq h SER 80 CO 0.66 -0.60 0.00 0.61 -0.87 0.00 0.00 176.83 176.63 1weq n GLY 81 N -1.52 2.42 3.77 -0.77 0.00 -1.26 -4.98 105.19 102.85 1weq n GLY 81 Ca -0.13 -0.54 -0.32 0.00 0.00 0.00 0.00 46.02 45.03 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 -0.70 2.58 -0.60 1.61 0.04 -1.26 -5.01 135.00 131.65 1weq s PRO 82 Ca 0.00 1.30 -0.04 0.00 0.04 0.00 0.00 61.00 62.29 1weq s PRO 82 Cb 0.00 -1.93 0.16 0.00 0.04 0.00 0.00 34.50 32.77 1weq s PRO 82 CO 0.00 -1.41 0.43 -1.12 0.04 0.00 0.00 177.00 174.94 1weq s SER 83 N -2.92 5.43 -0.13 6.66 0.01 -1.26 -5.03 113.70 116.46 1weq s SER 83 Ca 0.65 -2.64 -0.29 0.00 1.31 0.00 0.00 55.95 54.98 1weq s SER 83 Cb -0.19 -1.90 0.09 0.00 0.21 0.00 0.00 66.02 64.23 1weq s SER 83 CO 0.47 -0.44 0.80 -0.44 0.41 0.00 0.00 173.24 174.04 1weq s SER 84 N 1.18 -0.59 0.00 2.44 0.01 -1.26 -5.37 113.70 110.11 1weq s SER 84 Ca 0.15 0.78 0.00 0.00 1.31 0.00 0.00 55.95 58.18 1weq s SER 84 Cb -0.20 0.67 0.00 0.00 0.21 0.00 0.00 66.02 66.70 1weq s SER 84 CO -0.04 -0.44 0.00 0.61 0.41 0.00 0.00 173.24 173.78