#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 -0.62 0.18 1.61 0.01 -1.26 -5.09 113.70 108.53 1weq s SER 2 Ca 0.00 0.42 0.00 0.00 1.31 0.00 0.00 55.95 57.68 1weq s SER 2 Cb 0.00 0.56 0.00 0.00 0.21 0.00 0.00 66.02 66.79 1weq s SER 2 CO 0.00 -0.76 0.00 -1.20 0.41 0.00 0.00 173.24 171.69 1weq n SER 3 N 0.38 0.48 0.00 2.44 7.64 -1.26 -5.17 113.62 118.14 1weq n SER 3 Ca -0.18 0.29 0.00 0.00 1.01 0.00 0.00 58.87 59.99 1weq n SER 3 Cb 0.60 0.02 0.00 0.00 -1.01 0.00 0.00 64.21 63.82 1weq n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1weq n GLY 4 N 2.56 4.00 3.78 0.23 0.00 -1.26 -5.11 105.19 109.38 1weq n GLY 4 Ca 0.00 -1.33 -0.31 0.00 0.00 0.00 0.00 46.02 44.38 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 0.00 4.62 0.48 1.61 0.15 -1.26 -5.07 113.70 114.23 1weq s SER 5 Ca 0.00 1.76 0.03 0.00 0.70 0.00 0.00 55.95 58.44 1weq s SER 5 Cb 0.00 -2.49 -0.03 0.00 -1.71 0.00 0.00 66.02 61.78 1weq s SER 5 CO 0.00 -1.95 0.01 -0.44 1.20 0.00 0.00 173.24 172.06 1weq s SER 6 N -3.48 3.98 0.16 5.45 0.01 -1.26 -5.17 113.70 113.40 1weq s SER 6 Ca 0.61 -1.57 0.04 0.00 1.31 0.00 0.00 55.95 56.33 1weq s SER 6 Cb -0.17 0.26 -0.05 0.00 0.21 0.00 0.00 66.02 66.28 1weq s SER 6 CO 0.56 -0.74 -0.08 -0.83 0.41 0.00 0.00 173.24 172.56 1weq s GLY 7 N -3.81 1.14 0.78 3.44 0.00 -1.26 -5.16 107.32 102.44 1weq s GLY 7 Ca 0.15 -1.53 -0.09 0.00 0.00 0.00 0.00 44.72 43.25 1weq s GLY 7 CO 0.08 -1.60 1.11 -1.83 0.00 0.00 0.00 173.10 170.86 1weq s GLU 8 N -3.78 1.82 0.77 2.90 -1.05 -1.26 -5.03 118.70 113.07 1weq s GLU 8 Ca 0.19 -0.28 -0.15 0.00 -0.15 0.00 0.00 54.97 54.58 1weq s GLU 8 Cb 0.03 -2.08 0.03 0.00 -0.44 0.00 0.00 34.13 31.68 1weq s GLU 8 CO 0.02 -1.55 1.01 1.28 0.95 0.00 0.00 175.26 176.97 1weq n LEU 9 N -3.16 3.55 -4.04 1.83 4.32 -1.26 -5.03 117.00 113.22 1weq n LEU 9 Ca 0.10 0.62 -0.20 0.00 -0.02 0.00 0.00 56.01 56.50 1weq n LEU 9 Cb 0.60 -1.43 -0.15 0.00 -1.62 0.00 0.00 43.42 40.83 1weq n LEU 9 CO 0.51 -2.03 -0.45 -1.61 -1.22 0.00 0.00 177.39 172.59 1weq s GLU 10 N -3.62 0.93 0.03 3.23 2.02 -1.26 -5.06 118.70 114.97 1weq s GLU 10 Ca 0.72 -0.37 -0.21 0.00 0.02 0.00 0.00 54.97 55.13 1weq s GLU 10 Cb -0.32 -0.88 -0.15 0.00 0.10 0.00 0.00 34.13 32.88 1weq s GLU 10 CO 0.52 0.20 1.33 -1.00 0.02 0.00 0.00 175.26 176.33 1weq h PRO 11 N 6.02 0.32 -0.98 0.39 0.13 -1.96 -3.24 132.00 132.67 1weq h PRO 11 Ca -0.32 -0.17 0.32 0.00 -0.87 0.00 0.00 66.00 64.96 1weq h PRO 11 Cb 1.17 0.01 -0.18 0.00 0.13 0.00 0.00 31.00 32.13 1weq h PRO 11 CO 0.49 0.71 0.26 0.78 -0.23 0.00 0.00 178.00 180.02 1weq h GLY 12 N -0.07 1.67 -0.79 1.56 0.00 -2.04 0.02 103.07 103.42 1weq h GLY 12 Ca 0.02 0.01 0.13 0.00 0.00 0.00 0.00 47.33 47.49 1weq h GLY 12 CO 0.03 -0.60 -0.27 0.00 0.00 0.00 0.00 176.54 175.70 1weq n ALA 13 N -2.73 -0.01 -1.92 3.60 0.00 -1.22 -4.26 120.51 113.97 1weq n ALA 13 Ca 0.29 0.81 -0.41 0.00 0.00 0.00 0.00 53.44 54.12 1weq n ALA 13 Cb 0.95 -0.40 -0.03 0.00 0.00 0.00 0.00 19.45 19.97 1weq n ALA 13 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.50 177.44 1weq s PHE 14 N -5.82 3.09 0.35 0.00 0.08 -0.01 -5.02 117.98 110.65 1weq s PHE 14 Ca -0.11 1.08 0.08 0.00 0.12 0.00 0.00 56.93 58.10 1weq s PHE 14 Cb 0.18 -3.75 -0.04 0.00 -0.57 0.00 0.00 43.02 38.83 1weq s PHE 14 CO 0.58 -2.44 0.19 -1.54 -0.10 0.00 0.00 175.22 171.91 1weq s SER 15 N 0.37 4.81 0.35 1.36 1.04 -1.26 -5.05 113.70 115.31 1weq s SER 15 Ca 0.59 -0.74 0.07 0.00 0.48 0.00 0.00 55.95 56.34 1weq s SER 15 Cb -0.40 -0.75 -0.07 0.00 0.10 0.00 0.00 66.02 64.90 1weq s SER 15 CO 0.41 -0.35 -0.01 -1.83 0.98 0.00 0.00 173.24 172.44 1weq s GLU 16 N -3.90 1.77 0.19 4.02 -1.05 -1.26 -5.13 118.70 113.33 1weq s GLU 16 Ca 0.39 -1.96 -0.27 0.00 -0.15 0.00 0.00 54.97 52.99 1weq s GLU 16 Cb -0.03 -1.35 -0.08 0.00 -0.44 0.00 0.00 34.13 32.23 1weq s GLU 16 CO 0.24 -0.03 0.83 -0.51 0.95 0.00 0.00 175.26 176.74 1weq s LEU 17 N -3.58 4.61 -0.26 1.83 1.43 -1.26 -4.98 118.68 116.47 1weq s LEU 17 Ca 0.34 1.75 -0.08 0.00 -1.03 0.00 0.00 54.13 55.10 1weq s LEU 17 Cb 0.07 -3.40 -0.13 0.00 0.03 0.00 0.00 46.19 42.76 1weq s LEU 17 CO 0.16 0.18 -0.30 0.00 0.23 0.00 0.00 176.35 176.62 1weq n TYR 18 N 1.61 0.00 -0.79 0.29 9.36 -1.26 -5.00 117.16 121.37 1weq n TYR 18 Ca -0.04 0.00 -0.32 0.00 3.32 0.00 0.00 57.90 60.86 1weq n TYR 18 Cb 0.48 -0.94 0.15 0.00 -0.63 0.00 0.00 39.34 38.40 1weq n TYR 18 CO 0.00 0.00 0.00 1.04 0.22 0.00 0.00 176.86 178.12 1weq n GLN 19 N -3.87 -0.30 -2.97 2.98 6.02 -1.26 -4.96 117.38 113.02 1weq n GLN 19 Ca -0.49 -0.02 -0.40 0.00 -0.01 0.00 0.00 57.00 56.08 1weq n GLN 19 Cb 0.90 -2.26 -0.06 0.00 1.02 0.00 0.00 30.24 29.84 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 -4.29 4.55 -0.48 -1.09 3.00 -1.26 -5.01 118.95 114.37 1weq s ARG 20 Ca 0.66 1.15 -0.27 0.00 0.00 0.00 0.00 55.73 57.26 1weq s ARG 20 Cb -0.24 -3.30 0.03 0.00 0.00 0.00 0.00 34.95 31.44 1weq s ARG 20 CO 0.59 0.46 1.04 -0.47 0.00 0.00 0.00 175.30 176.92 1weq s TYR 21 N -0.74 2.85 -0.45 -0.53 6.14 -1.26 -4.96 117.35 118.40 1weq s TYR 21 Ca 0.37 0.53 0.03 0.00 0.64 0.00 0.00 57.07 58.64 1weq s TYR 21 Cb -0.22 -4.23 0.16 0.00 0.42 0.00 0.00 41.96 38.08 1weq s TYR 21 CO 0.25 -1.22 0.32 -0.98 0.64 0.00 0.00 175.55 174.56 1weq s ARG 22 N 4.17 1.14 -0.19 4.97 1.70 -1.26 -4.01 118.95 125.47 1weq s ARG 22 Ca 0.42 -2.11 -0.07 0.00 -0.47 0.00 0.00 55.73 53.50 1weq s ARG 22 Cb -0.09 -1.88 0.08 0.00 -0.57 0.00 0.00 34.95 32.50 1weq s ARG 22 CO 0.29 -1.29 0.40 -1.01 -1.08 0.00 0.00 175.30 172.61 1weq s HIS 23 N 0.10 -0.73 -0.35 5.89 3.76 -1.16 -4.82 115.29 117.98 1weq s HIS 23 Ca 0.26 1.44 -0.30 0.00 -0.15 0.00 0.00 55.06 56.30 1weq s HIS 23 Cb -0.09 0.27 -0.08 0.00 1.11 0.00 0.00 32.58 33.79 1weq s HIS 23 CO -0.11 -0.45 2.27 0.00 -0.85 0.00 0.00 174.74 175.60 1weq n ASP 25 N 11.71 2.68 -4.71 0.00 2.03 -1.26 -5.02 116.55 121.98 1weq n ASP 25 Ca 0.37 -3.08 -0.29 0.00 0.52 0.00 0.00 54.79 52.31 1weq n ASP 25 Cb 0.37 -0.46 0.15 0.00 -0.72 0.00 0.00 41.12 40.46 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 -2.87 1.34 -0.02 -1.67 0.00 -1.26 -4.95 121.76 112.33 1weq s ALA 26 Ca 0.34 -0.29 -0.26 0.00 0.00 0.00 0.00 51.96 51.75 1weq s ALA 26 Cb 0.29 -3.12 -0.20 0.00 0.00 0.00 0.00 23.12 20.09 1weq s ALA 26 CO 0.04 -2.53 1.24 -1.00 0.00 0.00 0.00 175.76 173.51 1weq h PRO 27 N -1.68 -0.04 -4.89 0.00 0.13 -1.94 -3.45 132.00 120.13 1weq h PRO 27 Ca -0.52 0.00 -0.44 0.00 -0.87 0.00 0.00 66.00 64.18 1weq h PRO 27 Cb 1.31 0.01 -0.29 0.00 0.13 0.00 0.00 31.00 32.16 1weq h PRO 27 CO 0.58 0.43 -0.79 0.42 -0.23 0.00 0.00 178.00 178.41 1weq s ILE 28 N -4.23 0.88 0.03 -3.56 -1.09 -1.24 -5.13 121.20 106.86 1weq s ILE 28 Ca -0.16 -0.46 0.05 0.00 -2.23 0.00 0.00 60.65 57.85 1weq s ILE 28 Cb 0.02 -0.75 -0.03 0.00 -1.58 0.00 0.00 42.46 40.11 1weq s ILE 28 CO 0.65 0.26 -0.09 0.00 -1.23 0.00 0.00 174.94 174.53 1weq n LEU 30 N 1.40 1.41 -4.68 0.00 4.77 -1.26 -5.00 117.00 113.64 1weq n LEU 30 Ca -0.15 -0.02 -0.46 0.00 -0.03 0.00 0.00 56.01 55.35 1weq n LEU 30 Cb 0.52 -0.04 -0.04 0.00 -2.33 0.00 0.00 43.42 41.53 1weq n LEU 30 CO 0.31 0.36 1.47 0.00 -1.33 0.00 0.00 177.39 178.19 1weq n TYR 31 N -2.43 2.38 -0.11 -1.77 9.36 -1.26 -4.88 117.16 118.45 1weq n TYR 31 Ca -0.10 -0.04 -0.12 0.00 3.32 0.00 0.00 57.90 60.96 1weq n TYR 31 Cb 0.65 -2.68 -0.07 0.00 -0.63 0.00 0.00 39.34 36.61 1weq n TYR 31 CO 0.00 0.00 0.00 0.93 0.22 0.00 0.00 176.86 178.01 1weq h GLU 32 N 8.91 -0.38 -0.78 2.98 4.39 -2.02 -1.32 114.58 126.36 1weq h GLU 32 Ca -0.48 0.03 0.13 0.00 0.34 0.00 0.00 59.36 59.38 1weq h GLU 32 Cb 1.26 0.09 -0.13 0.00 -0.10 0.00 0.00 28.75 29.86 1weq h GLU 32 CO 0.94 -0.25 -0.27 0.94 -1.16 0.00 0.00 179.01 179.20 1weq n GLN 33 N -5.40 -0.15 -3.01 2.33 7.27 -1.26 -4.83 117.38 112.33 1weq n GLN 33 Ca -0.03 1.20 -0.13 0.00 0.07 0.00 0.00 57.00 58.12 1weq n GLN 33 Cb 0.35 -1.79 0.06 0.00 2.41 0.00 0.00 30.24 31.28 1weq n GLN 33 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1weq n GLY 34 N -1.40 -0.43 1.82 1.69 0.00 -0.50 -5.03 105.19 101.35 1weq n GLY 34 Ca 0.09 0.17 -0.06 0.00 0.00 0.00 0.00 46.02 46.22 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 -3.19 0.49 -0.71 1.61 1.85 -1.26 -5.02 116.66 110.43 1weq n ARG 35 Ca -0.15 -1.23 -0.06 0.00 -1.00 0.00 0.00 57.85 55.41 1weq n ARG 35 Cb 0.62 1.39 -0.09 0.00 -1.05 0.00 0.00 32.46 33.33 1weq n ARG 35 CO 0.00 0.00 0.00 -3.47 -0.01 0.00 0.00 177.63 174.15 1weq n ASP 36 N -1.49 4.77 -4.37 2.89 2.03 -1.26 -4.73 116.55 114.39 1weq n ASP 36 Ca -0.03 -2.34 -0.35 0.00 0.52 0.00 0.00 54.79 52.60 1weq n ASP 36 Cb 0.30 -1.17 -0.13 0.00 -0.72 0.00 0.00 41.12 39.40 1weq n ASP 36 CO 0.00 0.00 0.00 -0.44 -1.92 0.00 0.00 177.20 174.84 1weq s SER 37 N 2.06 4.56 0.21 1.67 0.01 -1.26 -4.98 113.70 115.96 1weq s SER 37 Ca 0.34 -0.31 -0.00 0.00 1.31 0.00 0.00 55.95 57.29 1weq s SER 37 Cb 0.16 -1.79 -0.04 0.00 0.21 0.00 0.00 66.02 64.56 1weq s SER 37 CO 0.00 0.01 0.10 -0.36 0.41 0.00 0.00 173.24 173.40 1weq s PHE 38 N 1.34 1.26 0.14 2.43 0.40 -1.26 -4.96 117.98 117.32 1weq s PHE 38 Ca 0.04 -1.27 0.06 0.00 -0.60 0.00 0.00 56.93 55.16 1weq s PHE 38 Cb -0.14 -0.68 -0.04 0.00 0.51 0.00 0.00 43.02 42.67 1weq s PHE 38 CO -0.00 -0.50 -0.00 -2.00 0.70 0.00 0.00 175.22 173.42 1weq s GLU 39 N -4.09 2.46 0.31 0.44 2.56 -0.54 -4.94 118.70 114.89 1weq s GLU 39 Ca 0.36 -0.99 0.12 0.00 0.00 0.00 0.00 54.97 54.46 1weq s GLU 39 Cb 0.07 -2.44 0.99 0.00 2.00 0.00 0.00 34.13 34.76 1weq s GLU 39 CO 0.11 0.49 1.39 -3.47 -0.56 0.00 0.00 175.26 173.22 1weq n ASP 40 N 0.19 0.15 -3.85 -1.70 2.03 -1.26 -4.47 116.55 107.64 1weq n ASP 40 Ca -0.10 1.48 -0.09 0.00 0.52 0.00 0.00 54.79 56.59 1weq n ASP 40 Cb 0.54 -0.65 -0.07 0.00 -0.72 0.00 0.00 41.12 40.22 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 -5.54 0.95 0.00 -0.67 0.41 -1.26 -4.95 118.70 107.64 1weq s GLU 41 Ca -0.09 -0.98 0.00 0.00 -0.41 0.00 0.00 54.97 53.49 1weq s GLU 41 Cb 0.28 0.37 0.00 0.00 -1.78 0.00 0.00 34.13 33.00 1weq s GLU 41 CO 0.69 -0.33 0.00 0.41 -0.49 0.00 0.00 175.26 175.54 1weq n GLY 42 N -0.12 2.84 0.37 -1.39 0.00 -1.26 -4.75 105.19 100.87 1weq n GLY 42 Ca -0.13 -2.01 0.27 0.00 0.00 0.00 0.00 46.02 44.14 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 0.26 -1.90 1.61 0.11 -2.01 0.19 114.38 112.64 1weq h ARG 43 Ca 0.00 -0.02 -0.22 0.00 0.10 0.00 0.00 59.98 59.85 1weq h ARG 43 Cb 0.00 -0.06 -0.08 0.00 1.11 0.00 0.00 29.97 30.94 1weq h ARG 43 CO 0.00 0.18 0.03 0.91 0.10 0.00 0.00 179.97 181.18 1weq n TRP 44 N -4.93 0.60 -4.06 4.08 5.03 -1.26 -1.66 117.44 115.24 1weq n TRP 44 Ca 0.32 -1.53 -0.34 0.00 3.03 0.00 0.00 57.50 58.99 1weq n TRP 44 Cb 1.07 -1.11 -0.07 0.00 -1.03 0.00 0.00 31.31 30.18 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 -0.35 3.17 -0.60 -0.99 1.70 0.66 -1.47 118.95 121.06 1weq s ARG 45 Ca 0.39 -0.41 -0.27 0.00 -0.47 0.00 0.00 55.73 54.97 1weq s ARG 45 Cb 0.22 -2.93 -0.02 0.00 -0.57 0.00 0.00 34.95 31.64 1weq s ARG 45 CO -0.04 0.67 1.88 -1.17 -1.08 0.00 0.00 175.30 175.56 1weq s LEU 46 N -1.65 3.30 -0.28 -1.89 2.96 -1.26 -3.70 118.68 116.16 1weq s LEU 46 Ca 0.22 0.38 -0.18 0.00 -0.22 0.00 0.00 54.13 54.34 1weq s LEU 46 Cb -0.12 -2.55 -0.02 0.00 0.50 0.00 0.00 46.19 44.00 1weq s LEU 46 CO 0.13 -2.39 0.50 -0.63 -1.32 0.00 0.00 176.35 172.64 1weq s ILE 47 N 9.17 5.07 -0.15 6.68 1.01 0.63 -4.87 121.20 138.74 1weq s ILE 47 Ca 0.69 0.74 -0.10 0.00 0.00 0.00 0.00 60.65 61.98 1weq s ILE 47 Cb -0.13 -3.84 -0.05 0.00 0.01 0.00 0.00 42.46 38.45 1weq s ILE 47 CO 0.21 0.03 0.18 -0.76 0.00 0.00 0.00 174.94 174.60 1weq s LEU 48 N 2.31 4.31 0.77 2.97 1.43 -1.26 -1.80 118.68 127.40 1weq s LEU 48 Ca 0.20 0.42 -0.16 0.00 -1.03 0.00 0.00 54.13 53.56 1weq s LEU 48 Cb -0.16 -2.15 -0.09 0.00 0.03 0.00 0.00 46.19 43.82 1weq s LEU 48 CO 0.10 0.28 0.00 0.00 0.23 0.00 0.00 176.35 176.96 1weq n ALA 50 N -2.32 1.44 0.04 0.00 0.00 -0.91 -3.47 120.51 115.28 1weq n ALA 50 Ca 0.06 -0.98 -0.04 0.00 0.00 0.00 0.00 53.44 52.47 1weq n ALA 50 Cb 0.51 0.09 -0.02 0.00 0.00 0.00 0.00 19.45 20.03 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 -0.53 0.00 0.00 0.00 2.02 -1.93 -3.37 112.91 109.10 1weq h THR 51 Ca -0.58 0.00 -0.36 0.00 0.77 0.00 0.00 66.41 66.24 1weq h THR 51 Cb 1.65 0.00 -0.07 0.00 -1.74 0.00 0.00 68.15 68.00 1weq h THR 51 CO -0.26 0.00 -2.36 0.00 0.37 0.00 0.00 175.52 173.27 1weq n GLY 53 N 2.26 0.28 0.45 0.00 0.00 -1.23 -4.95 105.19 102.01 1weq n GLY 53 Ca -0.41 -0.27 0.08 0.00 0.00 0.00 0.00 46.02 45.42 1weq n GLY 53 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1weq n SER 54 N -0.69 2.99 -3.93 1.61 2.88 -1.26 -4.79 113.62 110.43 1weq n SER 54 Ca -0.02 -2.84 -0.10 0.00 -1.33 0.00 0.00 58.87 54.58 1weq n SER 54 Cb 0.53 -0.41 -0.10 0.00 -0.75 0.00 0.00 64.21 63.48 1weq n SER 54 CO 0.00 0.00 0.00 -1.00 -1.23 0.00 0.00 175.04 172.81 1weq s HIS 55 N -2.48 0.19 -0.13 0.66 3.76 -1.26 -4.90 115.29 111.13 1weq s HIS 55 Ca 0.32 -0.46 -0.05 0.00 -0.15 0.00 0.00 55.06 54.72 1weq s HIS 55 Cb 0.26 -0.14 0.06 0.00 1.11 0.00 0.00 32.58 33.87 1weq s HIS 55 CO 0.06 -0.32 0.27 0.20 -0.85 0.00 0.00 174.74 174.10 1weq s GLY 56 N -1.90 -0.13 0.23 -2.22 0.00 -1.26 -2.06 107.32 99.99 1weq s GLY 56 Ca -0.08 0.97 -0.10 0.00 0.00 0.00 0.00 44.72 45.51 1weq s GLY 56 CO -0.03 1.86 0.39 -1.08 0.00 0.00 0.00 173.10 174.24 1weq s THR 57 N 2.22 0.00 1.27 0.90 -1.32 -0.75 -2.76 115.64 115.21 1weq s THR 57 Ca -0.01 -1.56 -0.19 0.00 -1.21 0.00 0.00 61.69 58.73 1weq s THR 57 Cb -0.12 -2.27 0.31 0.00 -1.51 0.00 0.00 72.50 68.91 1weq s THR 57 CO -0.09 -0.01 1.02 -1.00 -2.21 0.00 0.00 174.62 172.33 1weq s HIS 58 N -4.05 0.36 -0.01 9.09 0.09 -1.26 -0.27 115.29 119.24 1weq s HIS 58 Ca 0.27 0.71 -0.00 0.00 -0.00 0.00 0.00 55.06 56.03 1weq s HIS 58 Cb 0.01 -3.13 -0.00 0.00 -0.00 0.00 0.00 32.58 29.46 1weq s HIS 58 CO 0.10 -4.26 -0.00 -0.09 -0.00 0.00 0.00 174.74 170.48 1weq h ARG 59 N -2.89 0.00 -0.16 1.40 1.12 -1.39 -3.26 114.38 109.20 1weq h ARG 59 Ca -0.49 0.00 0.05 0.00 -1.11 0.00 0.00 59.98 58.43 1weq h ARG 59 Cb 1.33 0.00 -0.01 0.00 -0.01 0.00 0.00 29.97 31.28 1weq h ARG 59 CO 0.38 0.00 0.12 0.22 -3.11 0.00 0.00 179.97 177.58 1weq h ASP 60 N -0.11 0.00 -0.70 -3.80 1.82 -1.90 -1.20 116.42 110.54 1weq h ASP 60 Ca 0.00 0.00 -0.01 0.00 -0.39 0.00 0.00 57.03 56.63 1weq h ASP 60 Cb 0.01 0.00 -0.03 0.00 0.68 0.00 0.00 39.33 39.99 1weq h ASP 60 CO 0.00 0.00 0.40 0.00 -1.61 0.00 0.00 179.24 178.03 1weq n SER 62 N -4.37 2.18 -4.40 0.00 2.88 -0.46 -3.59 113.62 105.87 1weq n SER 62 Ca 0.07 -2.18 -0.38 0.00 -1.33 0.00 0.00 58.87 55.05 1weq n SER 62 Cb 0.09 -0.54 -0.07 0.00 -0.75 0.00 0.00 64.21 62.94 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 0.14 -1.30 -3.76 -3.46 2.88 -0.49 -4.92 113.62 102.71 1weq n SER 63 Ca 0.06 -1.20 -0.17 0.00 -1.33 0.00 0.00 58.87 56.22 1weq n SER 63 Cb 0.49 -1.88 0.09 0.00 -0.75 0.00 0.00 64.21 62.17 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 -4.27 0.00 -4.97 2.46 4.77 -1.22 -5.07 117.00 108.70 1weq n LEU 64 Ca -0.02 -1.45 -0.21 0.00 -0.03 0.00 0.00 56.01 54.30 1weq n LEU 64 Cb 0.53 -0.50 -0.01 0.00 -2.33 0.00 0.00 43.42 41.11 1weq n LEU 64 CO 0.91 -0.90 0.05 -0.13 -1.33 0.00 0.00 177.39 175.99 1weq s ARG 65 N -4.45 3.30 -0.14 3.23 0.52 -1.26 -4.86 118.95 115.30 1weq s ARG 65 Ca 0.49 -0.77 -0.29 0.00 -0.52 0.00 0.00 55.73 54.63 1weq s ARG 65 Cb -0.03 -2.81 -0.04 0.00 0.52 0.00 0.00 34.95 32.60 1weq s ARG 65 CO 0.32 0.21 1.55 -1.25 0.02 0.00 0.00 175.30 176.16 1weq s PRO 66 N -4.14 4.06 -0.50 3.54 0.04 -1.26 -2.68 135.00 134.07 1weq s PRO 66 Ca 0.40 1.89 -0.01 0.00 0.04 0.00 0.00 61.00 63.32 1weq s PRO 66 Cb -0.09 -3.95 0.00 0.00 0.04 0.00 0.00 34.50 30.49 1weq s PRO 66 CO 0.31 -0.97 0.14 -1.71 0.04 0.00 0.00 177.00 174.82 1weq n ASN 67 N 7.45 -2.84 -4.76 6.66 4.05 -1.26 -4.99 115.26 119.57 1weq n ASN 67 Ca 0.17 -0.07 -0.39 0.00 0.45 0.00 0.00 54.58 54.75 1weq n ASN 67 Cb 0.44 -1.89 0.02 0.00 1.23 0.00 0.00 39.78 39.59 1weq n ASN 67 CO 0.00 0.00 0.00 -0.55 -3.05 0.00 0.00 177.26 173.66 1weq s SER 68 N -2.85 5.68 0.00 1.20 0.15 -1.09 -4.98 113.70 111.81 1weq s SER 68 Ca 0.07 2.75 0.00 0.00 0.70 0.00 0.00 55.95 59.47 1weq s SER 68 Cb -0.03 -2.64 0.00 0.00 -1.71 0.00 0.00 66.02 61.64 1weq s SER 68 CO 0.08 -1.29 0.67 1.17 1.20 0.00 0.00 173.24 175.08 1weq n LYS 69 N -0.57 0.00 -4.21 5.44 4.81 -1.26 -4.94 118.16 117.43 1weq n LYS 69 Ca 0.08 0.43 -0.13 0.00 -0.87 0.00 0.00 58.31 57.82 1weq n LYS 69 Cb 0.44 -1.29 -0.10 0.00 0.02 0.00 0.00 35.03 34.10 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 -2.21 0.97 0.10 1.64 -2.85 -1.26 -5.16 119.74 110.96 1weq s LYS 70 Ca 0.00 -1.41 0.08 0.00 -1.00 0.00 0.00 55.97 53.64 1weq s LYS 70 Cb 0.00 -0.41 -0.03 0.00 -2.06 0.00 0.00 37.83 35.32 1weq s LYS 70 CO 0.00 0.02 -0.21 -0.46 0.10 0.00 0.00 175.35 174.79 1weq s TRP 71 N -3.49 1.80 -0.01 1.78 -0.00 -1.26 -5.05 118.94 112.72 1weq s TRP 71 Ca 0.15 -0.42 0.07 0.00 -0.00 0.00 0.00 56.10 55.91 1weq s TRP 71 Cb 0.04 -0.99 -0.02 0.00 -0.00 0.00 0.00 33.47 32.50 1weq s TRP 71 CO -0.01 0.21 -0.23 -1.21 -0.00 0.00 0.00 176.95 175.70 1weq s GLU 72 N -1.90 2.13 0.77 5.86 2.02 -1.26 -2.14 118.70 124.18 1weq s GLU 72 Ca 0.07 -0.92 -0.12 0.00 0.02 0.00 0.00 54.97 54.02 1weq s GLU 72 Cb -0.10 -2.12 0.05 0.00 0.10 0.00 0.00 34.13 32.07 1weq s GLU 72 CO 0.04 0.56 1.10 0.00 0.02 0.00 0.00 175.26 176.99 1weq h ASN 74 N -0.93 -1.31 -0.94 0.00 -1.24 -1.92 0.19 115.58 109.43 1weq h ASN 74 Ca -0.46 0.15 0.32 0.00 0.71 0.00 0.00 56.30 57.01 1weq h ASN 74 Cb 1.27 0.49 -0.17 0.00 0.73 0.00 0.00 38.32 40.64 1weq h ASN 74 CO 0.62 -0.50 0.23 1.21 -1.29 0.00 0.00 177.43 177.70 1weq n GLU 75 N -5.47 -0.07 -0.04 6.67 4.07 -1.26 -0.32 120.64 124.23 1weq n GLU 75 Ca -0.07 1.37 -0.12 0.00 -0.06 0.00 0.00 57.16 58.27 1weq n GLU 75 Cb 0.39 -2.29 -0.11 0.00 -0.06 0.00 0.00 31.44 29.37 1weq n GLU 75 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1weq n LEU 77 N -4.73 -0.69 -4.56 0.00 4.77 0.57 -4.77 117.00 107.60 1weq n LEU 77 Ca -0.09 0.66 -0.32 0.00 -0.03 0.00 0.00 56.01 56.23 1weq n LEU 77 Cb 0.36 -1.08 -0.04 0.00 -2.33 0.00 0.00 43.42 40.33 1weq n LEU 77 CO 0.30 -3.66 1.46 -2.16 -1.33 0.00 0.00 177.39 172.01 1weq s PRO 78 N -1.93 2.59 0.25 3.23 0.04 -1.26 -4.92 135.00 133.00 1weq s PRO 78 Ca 0.64 0.12 -0.07 0.00 0.04 0.00 0.00 61.00 61.72 1weq s PRO 78 Cb -0.43 -4.75 -0.06 0.00 0.04 0.00 0.00 34.50 29.30 1weq s PRO 78 CO 0.59 -3.08 0.54 0.00 0.04 0.00 0.00 177.00 175.09 1weq s ALA 79 N 9.62 3.60 -0.20 8.56 0.00 -1.26 -5.02 121.76 137.06 1weq s ALA 79 Ca 0.69 -0.40 -0.07 0.00 0.00 0.00 0.00 51.96 52.17 1weq s ALA 79 Cb -0.09 -2.36 -0.10 0.00 0.00 0.00 0.00 23.12 20.57 1weq s ALA 79 CO 0.09 0.42 -0.24 0.45 0.00 0.00 0.00 175.76 176.48 1weq n SER 80 N -0.42 1.68 0.00 0.00 2.88 -1.26 -5.08 113.62 111.42 1weq n SER 80 Ca -0.00 0.16 0.00 0.00 -1.33 0.00 0.00 58.87 57.70 1weq n SER 80 Cb 0.53 -0.52 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 1weq n SER 80 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1weq n GLY 81 N 1.94 1.60 3.71 0.46 0.00 -1.26 -5.14 105.19 106.50 1weq n GLY 81 Ca -0.38 0.37 -0.42 0.00 0.00 0.00 0.00 46.02 45.58 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 4.32 0.07 1.61 0.04 -1.26 -4.92 135.00 134.87 1weq s PRO 82 Ca 0.00 2.04 0.21 0.00 0.04 0.00 0.00 61.00 63.29 1weq s PRO 82 Cb 0.00 -3.31 -0.15 0.00 0.04 0.00 0.00 34.50 31.08 1weq s PRO 82 CO 0.00 -0.44 0.75 -1.13 0.04 0.00 0.00 177.00 176.22 1weq n SER 83 N 4.16 0.52 -4.18 6.66 3.41 -1.26 -4.71 113.62 118.21 1weq n SER 83 Ca 0.11 0.21 -0.40 0.00 -0.26 0.00 0.00 58.87 58.53 1weq n SER 83 Cb 0.43 0.94 -0.08 0.00 -0.26 0.00 0.00 64.21 65.23 1weq n SER 83 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 1weq s SER 84 N -5.17 5.66 0.00 4.04 0.15 -1.26 -5.36 113.70 111.76 1weq s SER 84 Ca -0.04 -2.31 0.17 0.00 0.70 0.00 0.00 55.95 54.47 1weq s SER 84 Cb 0.11 -1.97 1.04 0.00 -1.71 0.00 0.00 66.02 63.48 1weq s SER 84 CO 0.84 -0.57 1.44 0.61 1.20 0.00 0.00 173.24 176.76