#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 -0.07 0.03 1.61 1.04 -1.26 -5.19 113.70 109.86 1weq s SER 2 Ca 0.00 -0.15 -0.28 0.00 0.48 0.00 0.00 55.95 55.99 1weq s SER 2 Cb 0.00 0.19 0.10 0.00 0.10 0.00 0.00 66.02 66.41 1weq s SER 2 CO 0.00 -0.34 1.22 -0.44 0.98 0.00 0.00 173.24 174.65 1weq s SER 3 N -2.97 -0.05 0.00 7.02 0.01 -1.26 -5.19 113.70 111.26 1weq s SER 3 Ca 0.14 -0.25 0.00 0.00 1.31 0.00 0.00 55.95 57.15 1weq s SER 3 Cb 0.04 0.24 0.00 0.00 0.21 0.00 0.00 66.02 66.51 1weq s SER 3 CO -0.03 -0.46 0.00 0.61 0.41 0.00 0.00 173.24 173.77 1weq n GLY 4 N -0.61 0.93 3.58 3.44 0.00 -1.26 -5.19 105.19 106.08 1weq n GLY 4 Ca -0.05 -0.89 -0.08 0.00 0.00 0.00 0.00 46.02 45.00 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 0.00 -0.29 0.32 1.61 0.01 -1.26 -5.19 113.70 108.90 1weq s SER 5 Ca 0.00 0.24 -0.10 0.00 1.31 0.00 0.00 55.95 57.40 1weq s SER 5 Cb 0.00 0.26 0.01 0.00 0.21 0.00 0.00 66.02 66.50 1weq s SER 5 CO 0.00 -0.33 0.55 -0.55 0.41 0.00 0.00 173.24 173.33 1weq s SER 6 N -1.44 0.33 0.00 2.44 0.15 -1.26 -5.17 113.70 108.76 1weq s SER 6 Ca 0.02 -1.19 0.00 0.00 0.70 0.00 0.00 55.95 55.48 1weq s SER 6 Cb -0.01 0.68 0.00 0.00 -1.71 0.00 0.00 66.02 64.99 1weq s SER 6 CO -0.02 -1.34 0.00 0.61 1.20 0.00 0.00 173.24 173.69 1weq n GLY 7 N -0.49 3.89 3.64 9.45 0.00 -1.26 -5.18 105.19 115.24 1weq n GLY 7 Ca -0.02 -0.56 -0.08 0.00 0.00 0.00 0.00 46.02 45.36 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 -3.46 0.47 -0.10 1.61 -1.05 -1.26 -5.18 118.70 109.73 1weq s GLU 8 Ca 0.00 0.58 -0.25 0.00 -0.15 0.00 0.00 54.97 55.15 1weq s GLU 8 Cb 0.00 0.22 0.06 0.00 -0.44 0.00 0.00 34.13 33.97 1weq s GLU 8 CO 0.00 -0.06 0.59 -0.48 0.95 0.00 0.00 175.26 176.26 1weq s LEU 9 N 0.33 -0.28 -0.22 1.83 0.05 -1.26 -5.15 118.68 113.98 1weq s LEU 9 Ca 0.02 0.76 -0.01 0.00 0.05 0.00 0.00 54.13 54.95 1weq s LEU 9 Cb -0.05 2.17 0.02 0.00 -2.05 0.00 0.00 46.19 46.28 1weq s LEU 9 CO -0.08 -0.46 -0.10 -1.61 -0.55 0.00 0.00 176.35 173.55 1weq s GLU 10 N -0.75 2.93 0.75 1.48 0.41 -1.26 -5.11 118.70 117.14 1weq s GLU 10 Ca -0.08 -0.90 -0.11 0.00 -0.41 0.00 0.00 54.97 53.47 1weq s GLU 10 Cb -0.02 -2.86 0.05 0.00 -1.78 0.00 0.00 34.13 29.52 1weq s GLU 10 CO 0.06 -0.32 1.10 -1.25 -0.49 0.00 0.00 175.26 174.36 1weq s PRO 11 N 1.32 2.36 -1.23 0.39 0.04 -1.26 -4.00 135.00 132.63 1weq s PRO 11 Ca 0.02 1.21 -0.23 0.00 0.04 0.00 0.00 61.00 62.04 1weq s PRO 11 Cb -0.15 -1.91 0.02 0.00 0.04 0.00 0.00 34.50 32.49 1weq s PRO 11 CO -0.07 -1.57 0.65 0.41 0.04 0.00 0.00 177.00 176.46 1weq n GLY 12 N -1.07 -0.78 1.50 0.56 0.00 -1.26 -4.89 105.19 99.25 1weq n GLY 12 Ca 0.09 0.35 -0.06 0.00 0.00 0.00 0.00 46.02 46.40 1weq n GLY 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1weq n ALA 13 N -4.60 3.88 -2.11 4.61 0.00 -1.26 -5.06 120.51 115.97 1weq n ALA 13 Ca -0.14 -3.31 -0.19 0.00 0.00 0.00 0.00 53.44 49.81 1weq n ALA 13 Cb 0.60 -0.45 -0.01 0.00 0.00 0.00 0.00 19.45 19.59 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 -3.04 2.78 0.27 0.00 0.40 -1.26 -5.14 117.98 111.99 1weq s PHE 14 Ca 0.41 -0.43 -0.03 0.00 -0.60 0.00 0.00 56.93 56.28 1weq s PHE 14 Cb 0.38 -2.28 -0.02 0.00 0.51 0.00 0.00 43.02 41.61 1weq s PHE 14 CO -0.04 -0.28 0.33 -1.54 0.70 0.00 0.00 175.22 174.39 1weq s SER 15 N -4.25 0.58 0.69 1.36 1.04 -1.26 -5.17 113.70 106.68 1weq s SER 15 Ca 0.52 -1.38 -0.04 0.00 0.48 0.00 0.00 55.95 55.52 1weq s SER 15 Cb -0.07 0.54 0.07 0.00 0.10 0.00 0.00 66.02 66.66 1weq s SER 15 CO 0.31 -1.07 0.97 -1.83 0.98 0.00 0.00 173.24 172.60 1weq s GLU 16 N -3.69 2.10 -0.18 4.02 -1.05 -1.26 -5.09 118.70 113.55 1weq s GLU 16 Ca 0.33 -0.51 0.01 0.00 -0.15 0.00 0.00 54.97 54.65 1weq s GLU 16 Cb 0.02 -2.25 0.03 0.00 -0.44 0.00 0.00 34.13 31.50 1weq s GLU 16 CO 0.16 -1.22 -0.13 -0.51 0.95 0.00 0.00 175.26 174.51 1weq s LEU 17 N -5.16 2.08 -0.13 1.83 1.43 -1.26 -5.02 118.68 112.46 1weq s LEU 17 Ca 0.61 -0.72 -0.24 0.00 -1.03 0.00 0.00 54.13 52.76 1weq s LEU 17 Cb -0.09 -1.27 -0.21 0.00 0.03 0.00 0.00 46.19 44.65 1weq s LEU 17 CO 0.44 -0.09 0.62 0.22 0.23 0.00 0.00 176.35 177.77 1weq h TYR 18 N 7.99 0.00 -4.11 0.29 3.20 -2.03 -3.47 116.97 118.84 1weq h TYR 18 Ca -0.34 0.00 -0.47 0.00 3.14 0.00 0.00 58.73 61.05 1weq h TYR 18 Cb 1.12 0.00 0.14 0.00 1.54 0.00 0.00 36.73 39.52 1weq h TYR 18 CO 0.49 0.82 0.27 -0.65 -1.64 0.00 0.00 178.16 177.45 1weq s GLN 19 N -2.10 1.27 0.24 1.82 -0.21 -1.26 -4.99 119.66 114.43 1weq s GLN 19 Ca -0.16 0.64 -0.30 0.00 0.02 0.00 0.00 55.36 55.57 1weq s GLN 19 Cb -0.02 -1.83 -0.09 0.00 1.00 0.00 0.00 33.01 32.07 1weq s GLN 19 CO 0.56 -2.18 1.14 1.03 -2.12 0.00 0.00 175.29 173.72 1weq s ARG 20 N -5.04 4.57 -0.31 2.91 3.00 -1.26 -5.01 118.95 117.81 1weq s ARG 20 Ca 0.63 1.84 -0.17 0.00 0.00 0.00 0.00 55.73 58.04 1weq s ARG 20 Cb -0.17 -3.21 -0.02 0.00 0.00 0.00 0.00 34.95 31.56 1weq s ARG 20 CO 0.56 0.08 0.45 -0.47 0.00 0.00 0.00 175.30 175.92 1weq s TYR 21 N -0.72 3.22 -0.43 -0.53 5.04 -1.26 -5.01 117.35 117.65 1weq s TYR 21 Ca 0.48 0.29 0.02 0.00 -2.44 0.00 0.00 57.07 55.42 1weq s TYR 21 Cb -0.32 -2.75 0.15 0.00 0.35 0.00 0.00 41.96 39.39 1weq s TYR 21 CO 0.40 -0.39 0.29 1.03 -1.34 0.00 0.00 175.55 175.53 1weq s ARG 22 N 2.23 1.09 -0.24 4.97 0.52 -1.26 -4.59 118.95 121.67 1weq s ARG 22 Ca 0.17 -1.98 -0.04 0.00 -0.52 0.00 0.00 55.73 53.36 1weq s ARG 22 Cb -0.16 -1.89 0.13 0.00 0.52 0.00 0.00 34.95 33.55 1weq s ARG 22 CO 0.11 -1.25 0.44 -1.58 0.02 0.00 0.00 175.30 173.04 1weq s HIS 23 N 0.29 -0.96 -0.31 -0.53 2.46 -1.22 -4.74 115.29 110.28 1weq s HIS 23 Ca 0.23 1.26 -0.28 0.00 0.47 0.00 0.00 55.06 56.74 1weq s HIS 23 Cb -0.14 0.23 -0.06 0.00 -0.13 0.00 0.00 32.58 32.49 1weq s HIS 23 CO -0.07 -0.67 2.29 0.00 -2.47 0.00 0.00 174.74 173.82 1weq n ASP 25 N 12.97 2.66 -4.77 0.00 2.03 -1.24 -5.01 116.55 123.19 1weq n ASP 25 Ca 0.32 -3.42 -0.29 0.00 0.52 0.00 0.00 54.79 51.92 1weq n ASP 25 Cb 0.47 -0.54 0.13 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 -3.04 1.79 0.11 -1.67 0.00 -1.26 -4.99 121.76 112.70 1weq s ALA 26 Ca 0.39 -0.34 -0.14 0.00 0.00 0.00 0.00 51.96 51.88 1weq s ALA 26 Cb 0.35 -3.09 -0.07 0.00 0.00 0.00 0.00 23.12 20.31 1weq s ALA 26 CO 0.02 -2.19 1.44 -1.00 0.00 0.00 0.00 175.76 174.03 1weq h PRO 27 N -1.42 0.77 -3.59 0.00 0.13 -1.92 -3.45 132.00 122.51 1weq h PRO 27 Ca -0.50 -0.40 -0.22 0.00 -0.87 0.00 0.00 66.00 64.01 1weq h PRO 27 Cb 1.30 0.01 -0.28 0.00 0.13 0.00 0.00 31.00 32.17 1weq h PRO 27 CO 0.60 1.03 -0.66 0.42 -0.23 0.00 0.00 178.00 179.15 1weq s ILE 28 N -4.38 -0.00 -0.12 -3.56 -1.09 -1.25 -5.14 121.20 105.66 1weq s ILE 28 Ca -0.12 0.02 0.03 0.00 -2.23 0.00 0.00 60.65 58.35 1weq s ILE 28 Cb 0.09 -0.09 0.01 0.00 -1.58 0.00 0.00 42.46 40.89 1weq s ILE 28 CO 0.84 0.01 -0.22 0.00 -1.23 0.00 0.00 174.94 174.34 1weq n LEU 30 N 3.87 0.73 -4.58 0.00 4.77 -1.26 -4.91 117.00 115.62 1weq n LEU 30 Ca -0.20 0.07 -0.47 0.00 -0.03 0.00 0.00 56.01 55.38 1weq n LEU 30 Cb 0.52 0.15 -0.05 0.00 -2.33 0.00 0.00 43.42 41.72 1weq n LEU 30 CO 0.27 0.56 1.71 0.00 -1.33 0.00 0.00 177.39 178.60 1weq n TYR 31 N -2.92 2.00 -0.36 -1.77 9.36 -1.26 -4.81 117.16 117.41 1weq n TYR 31 Ca -0.32 0.02 0.27 0.00 3.32 0.00 0.00 57.90 61.19 1weq n TYR 31 Cb 1.11 -2.65 0.52 0.00 -0.63 0.00 0.00 39.34 37.69 1weq n TYR 31 CO 0.00 0.00 0.00 1.49 0.22 0.00 0.00 176.86 178.57 1weq h GLU 32 N 12.10 0.29 -0.28 2.98 4.57 -2.03 0.10 114.58 132.31 1weq h GLU 32 Ca -0.40 -0.02 0.07 0.00 -1.18 0.00 0.00 59.36 57.83 1weq h GLU 32 Cb 1.28 -0.06 -0.07 0.00 -0.16 0.00 0.00 28.75 29.73 1weq h GLU 32 CO 0.97 0.19 -0.19 0.37 -1.18 0.00 0.00 179.01 179.17 1weq h GLN 33 N 0.30 -0.17 -6.10 1.92 5.75 -1.98 -3.46 115.11 111.37 1weq h GLN 33 Ca 0.71 0.01 -0.41 0.00 -0.15 0.00 0.00 58.65 58.82 1weq h GLN 33 Cb 1.84 0.04 0.07 0.00 1.07 0.00 0.00 27.48 30.50 1weq h GLN 33 CO -0.47 -0.11 -0.88 0.41 -2.65 0.00 0.00 178.83 175.13 1weq n GLY 34 N -1.35 -0.65 1.85 2.39 0.00 0.35 -4.98 105.19 102.80 1weq n GLY 34 Ca -0.00 0.31 -0.06 0.00 0.00 0.00 0.00 46.02 46.27 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 -4.12 0.51 -0.65 1.61 1.85 -1.26 -5.02 116.66 109.58 1weq n ARG 35 Ca -0.20 -1.23 -0.06 0.00 -1.00 0.00 0.00 57.85 55.36 1weq n ARG 35 Cb 0.64 1.40 -0.08 0.00 -1.05 0.00 0.00 32.46 33.37 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 -1.46 4.27 -4.15 2.89 5.75 -1.26 -4.73 116.55 117.85 1weq n ASP 36 Ca -0.03 -2.23 -0.34 0.00 -0.01 0.00 0.00 54.79 52.18 1weq n ASP 36 Cb 0.30 -1.06 -0.15 0.00 -1.03 0.00 0.00 41.12 39.19 1weq n ASP 36 CO 0.00 0.00 0.00 -0.44 -0.11 0.00 0.00 177.20 176.65 1weq s SER 37 N 2.12 4.13 0.13 -1.12 0.01 -1.26 -5.02 113.70 112.69 1weq s SER 37 Ca 0.33 -0.97 0.04 0.00 1.31 0.00 0.00 55.95 56.65 1weq s SER 37 Cb 0.16 -1.60 -0.04 0.00 0.21 0.00 0.00 66.02 64.74 1weq s SER 37 CO 0.00 -0.12 -0.09 -0.36 0.41 0.00 0.00 173.24 173.07 1weq s PHE 38 N 1.26 1.15 0.42 2.43 0.40 -1.26 -4.98 117.98 117.40 1weq s PHE 38 Ca -0.01 -0.77 0.05 0.00 -0.60 0.00 0.00 56.93 55.60 1weq s PHE 38 Cb -0.17 -0.61 0.01 0.00 0.51 0.00 0.00 43.02 42.76 1weq s PHE 38 CO -0.06 0.02 0.59 -2.00 0.70 0.00 0.00 175.22 174.47 1weq s GLU 39 N -3.55 2.90 0.29 0.44 2.12 -1.17 -4.86 118.70 114.86 1weq s GLU 39 Ca 0.13 -0.97 -0.02 0.00 0.36 0.00 0.00 54.97 54.48 1weq s GLU 39 Cb 0.02 -2.70 0.42 0.00 0.26 0.00 0.00 34.13 32.13 1weq s GLU 39 CO -0.01 -0.24 1.92 0.22 -0.54 0.00 0.00 175.26 176.60 1weq h ASP 40 N 0.58 0.89 -3.40 -1.70 3.58 -2.00 -3.38 116.42 110.99 1weq h ASP 40 Ca -0.43 -0.07 -0.23 0.00 0.42 0.00 0.00 57.03 56.72 1weq h ASP 40 Cb 1.27 -0.23 -0.06 0.00 1.72 0.00 0.00 39.33 42.04 1weq h ASP 40 CO 0.51 0.72 -0.17 -0.62 -2.88 0.00 0.00 179.24 176.80 1weq n GLU 41 N -4.36 0.40 0.00 0.28 1.02 -1.26 -4.95 120.64 111.76 1weq n GLU 41 Ca 0.07 -1.95 0.00 0.00 -0.02 0.00 0.00 57.16 55.26 1weq n GLU 41 Cb 0.10 1.77 0.00 0.00 -0.02 0.00 0.00 31.44 33.29 1weq n GLU 41 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1weq n GLY 42 N -0.39 0.74 0.04 0.62 0.00 -1.26 -4.50 105.19 100.44 1weq n GLY 42 Ca 0.02 -1.60 0.01 0.00 0.00 0.00 0.00 46.02 44.45 1weq n GLY 42 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1weq n ARG 43 N 0.00 1.90 -0.21 1.61 -4.01 -1.26 -4.67 116.66 110.02 1weq n ARG 43 Ca 0.00 -1.39 0.07 0.00 -1.04 0.00 0.00 57.85 55.49 1weq n ARG 43 Cb 0.00 -0.93 0.11 0.00 -3.04 0.00 0.00 32.46 28.60 1weq n ARG 43 CO 0.00 0.00 0.00 0.91 -3.04 0.00 0.00 177.63 175.50 1weq n TRP 44 N -0.49 0.00 -2.40 2.89 5.03 -1.26 -2.65 117.44 118.57 1weq n TRP 44 Ca 0.02 -0.79 -0.33 0.00 3.03 0.00 0.00 57.50 59.43 1weq n TRP 44 Cb 0.39 -0.13 -0.03 0.00 -1.03 0.00 0.00 31.31 30.51 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 -2.21 3.74 -0.43 -0.99 1.70 -1.26 -3.06 118.95 116.44 1weq s ARG 45 Ca 0.25 1.20 -0.29 0.00 -0.47 0.00 0.00 55.73 56.42 1weq s ARG 45 Cb 0.22 -2.09 0.01 0.00 -0.57 0.00 0.00 34.95 32.52 1weq s ARG 45 CO 0.02 -0.46 1.36 -1.17 -1.08 0.00 0.00 175.30 173.97 1weq s LEU 46 N -3.87 3.59 -0.20 -1.89 2.96 -1.26 -3.32 118.68 114.69 1weq s LEU 46 Ca 0.64 0.76 -0.07 0.00 -0.22 0.00 0.00 54.13 55.24 1weq s LEU 46 Cb -0.14 -3.54 -0.04 0.00 0.50 0.00 0.00 46.19 42.97 1weq s LEU 46 CO 0.26 -1.41 0.06 -0.63 -1.32 0.00 0.00 176.35 173.31 1weq s ILE 47 N 5.27 4.53 -0.02 6.68 1.01 0.10 -4.91 121.20 133.86 1weq s ILE 47 Ca 0.59 -0.12 -0.02 0.00 0.00 0.00 0.00 60.65 61.10 1weq s ILE 47 Cb -0.12 -3.06 -0.04 0.00 0.01 0.00 0.00 42.46 39.24 1weq s ILE 47 CO 0.33 0.42 0.13 -0.76 0.00 0.00 0.00 174.94 175.05 1weq s LEU 48 N 0.82 4.14 0.92 2.97 1.43 -1.26 -1.65 118.68 126.05 1weq s LEU 48 Ca 0.03 0.27 -0.15 0.00 -1.03 0.00 0.00 54.13 53.25 1weq s LEU 48 Cb -0.14 -2.38 -0.06 0.00 0.03 0.00 0.00 46.19 43.64 1weq s LEU 48 CO 0.02 0.29 -0.13 0.00 0.23 0.00 0.00 176.35 176.76 1weq n ALA 50 N -2.88 1.55 0.18 0.00 0.00 -0.45 -3.44 120.51 115.48 1weq n ALA 50 Ca 0.03 -0.89 -0.14 0.00 0.00 0.00 0.00 53.44 52.44 1weq n ALA 50 Cb 0.54 0.20 -0.08 0.00 0.00 0.00 0.00 19.45 20.11 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 -0.76 0.00 0.00 0.00 2.02 -1.93 -3.36 112.91 108.88 1weq h THR 51 Ca -0.57 0.00 -0.34 0.00 0.77 0.00 0.00 66.41 66.27 1weq h THR 51 Cb 1.51 0.00 -0.06 0.00 -1.74 0.00 0.00 68.15 67.86 1weq h THR 51 CO -0.33 0.00 -2.29 0.00 0.37 0.00 0.00 175.52 173.27 1weq n GLY 53 N 2.38 0.21 0.18 0.00 0.00 -1.22 -4.99 105.19 101.74 1weq n GLY 53 Ca -0.40 -0.22 -0.03 0.00 0.00 0.00 0.00 46.02 45.37 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 -1.77 3.06 -4.85 1.61 7.64 -1.26 -4.78 113.62 113.27 1weq n SER 54 Ca -0.07 -0.01 -0.32 0.00 1.01 0.00 0.00 58.87 59.48 1weq n SER 54 Cb 0.55 -0.07 -0.01 0.00 -1.01 0.00 0.00 64.21 63.67 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 -2.07 3.46 -0.15 1.43 3.76 -1.26 -4.76 115.29 115.70 1weq s HIS 55 Ca -0.05 1.41 -0.05 0.00 -0.15 0.00 0.00 55.06 56.22 1weq s HIS 55 Cb 0.01 -2.79 0.07 0.00 1.11 0.00 0.00 32.58 30.99 1weq s HIS 55 CO 0.08 -0.57 0.30 0.20 -0.85 0.00 0.00 174.74 173.90 1weq s GLY 56 N -3.44 -0.17 0.23 -2.22 0.00 -1.25 -2.26 107.32 98.20 1weq s GLY 56 Ca 0.58 1.07 -0.12 0.00 0.00 0.00 0.00 44.72 46.25 1weq s GLY 56 CO 0.40 2.07 0.43 -1.08 0.00 0.00 0.00 173.10 174.93 1weq s THR 57 N 2.47 0.01 0.59 0.90 -1.32 -0.66 -2.69 115.64 114.94 1weq s THR 57 Ca 0.01 -1.39 -0.10 0.00 -1.21 0.00 0.00 61.69 59.00 1weq s THR 57 Cb -0.12 -2.12 0.15 0.00 -1.51 0.00 0.00 72.50 68.91 1weq s THR 57 CO -0.09 -0.05 0.35 1.41 -2.21 0.00 0.00 174.62 174.02 1weq n HIS 58 N -0.35 -2.73 -0.05 9.09 -0.00 -1.26 0.02 115.22 119.94 1weq n HIS 58 Ca -0.03 -0.33 -0.03 0.00 -0.00 0.00 0.00 57.72 57.33 1weq n HIS 58 Cb 0.62 -0.50 -0.01 0.00 -0.00 0.00 0.00 29.99 30.10 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 -3.54 0.32 0.10 -0.41 0.00 -1.21 -3.87 116.66 108.05 1weq n ARG 59 Ca 0.06 0.43 0.10 0.00 -0.00 0.00 0.00 57.85 58.43 1weq n ARG 59 Cb 0.24 -1.40 0.44 0.00 0.00 0.00 0.00 32.46 31.74 1weq n ARG 59 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.63 177.38 1weq n ASP 60 N -3.92 0.48 0.04 6.15 9.92 -1.08 -2.54 116.55 125.59 1weq n ASP 60 Ca -0.05 0.63 -0.19 0.00 -0.53 0.00 0.00 54.79 54.64 1weq n ASP 60 Cb 0.20 -0.73 -0.09 0.00 -0.64 0.00 0.00 41.12 39.86 1weq n ASP 60 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1weq n SER 62 N -3.85 1.98 -3.84 0.00 2.88 -1.05 -3.74 113.62 105.99 1weq n SER 62 Ca -0.10 -2.15 -0.30 0.00 -1.33 0.00 0.00 58.87 54.99 1weq n SER 62 Cb 0.86 -0.53 0.01 0.00 -0.75 0.00 0.00 64.21 63.80 1weq n SER 62 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 1weq n SER 63 N 0.13 -2.73 -5.00 -3.46 3.41 -1.18 -4.94 113.62 99.85 1weq n SER 63 Ca 0.05 -1.03 -0.18 0.00 -0.26 0.00 0.00 58.87 57.45 1weq n SER 63 Cb 0.45 -3.10 0.01 0.00 -0.26 0.00 0.00 64.21 61.31 1weq n SER 63 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 1weq s LEU 64 N -6.79 3.58 0.29 1.04 1.43 -1.19 -5.07 118.68 111.96 1weq s LEU 64 Ca 0.24 -0.50 0.00 0.00 -1.03 0.00 0.00 54.13 52.85 1weq s LEU 64 Cb -0.09 -2.50 -0.04 0.00 0.03 0.00 0.00 46.19 43.59 1weq s LEU 64 CO 0.88 -0.81 0.49 -0.13 0.23 0.00 0.00 176.35 177.01 1weq s ARG 65 N -4.36 3.50 0.00 1.70 0.52 -1.26 -4.83 118.95 114.22 1weq s ARG 65 Ca 0.55 -0.36 0.16 0.00 -0.52 0.00 0.00 55.73 55.55 1weq s ARG 65 Cb -0.09 -2.73 0.89 0.00 0.52 0.00 0.00 34.95 33.54 1weq s ARG 65 CO 0.33 0.25 1.36 -0.35 0.02 0.00 0.00 175.30 176.92 1weq n PRO 66 N -1.39 0.42 -0.27 3.54 -0.04 -1.26 -2.10 135.00 133.90 1weq n PRO 66 Ca -0.05 0.03 0.06 0.00 -0.04 0.00 0.00 63.50 63.50 1weq n PRO 66 Cb 0.55 -1.50 0.08 0.00 -0.04 0.00 0.00 33.50 32.60 1weq n PRO 66 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 1weq n ASN 67 N -1.07 1.38 -4.71 3.54 3.02 -1.26 -5.05 115.26 111.11 1weq n ASN 67 Ca 0.11 -2.66 -0.42 0.00 -0.03 0.00 0.00 54.58 51.58 1weq n ASN 67 Cb 0.07 -0.34 -0.03 0.00 -0.61 0.00 0.00 39.78 38.87 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 -2.12 7.33 -0.18 6.41 0.15 -0.89 -4.97 113.70 119.43 1weq s SER 68 Ca 0.19 1.61 -0.19 0.00 0.70 0.00 0.00 55.95 58.27 1weq s SER 68 Cb 0.17 -2.55 -0.16 0.00 -1.71 0.00 0.00 66.02 61.77 1weq s SER 68 CO 0.01 -0.25 0.19 0.50 1.20 0.00 0.00 173.24 174.89 1weq h LYS 69 N 6.80 0.00 -5.71 5.44 3.64 -1.97 -3.49 116.57 121.29 1weq h LYS 69 Ca -0.41 0.00 -0.48 0.00 -1.27 0.00 0.00 60.65 58.50 1weq h LYS 69 Cb 1.22 0.00 -0.21 0.00 -0.41 0.00 0.00 32.23 32.83 1weq h LYS 69 CO 0.75 0.74 -0.79 -1.59 -2.27 0.00 0.00 179.45 176.29 1weq s LYS 70 N -2.28 1.01 0.14 1.90 -2.85 -1.26 -5.16 119.74 111.25 1weq s LYS 70 Ca -0.23 -1.13 0.10 0.00 -1.00 0.00 0.00 55.97 53.71 1weq s LYS 70 Cb 0.04 -1.09 -0.04 0.00 -2.06 0.00 0.00 37.83 34.68 1weq s LYS 70 CO 0.50 0.24 -0.23 -0.46 0.10 0.00 0.00 175.35 175.49 1weq s TRP 71 N -1.47 2.09 0.10 1.78 -0.00 -1.26 -5.02 118.94 115.15 1weq s TRP 71 Ca 0.05 -0.40 0.09 0.00 -0.00 0.00 0.00 56.10 55.84 1weq s TRP 71 Cb -0.09 -1.10 -0.04 0.00 -0.00 0.00 0.00 33.47 32.25 1weq s TRP 71 CO 0.03 0.34 -0.21 -1.21 -0.00 0.00 0.00 176.95 175.90 1weq s GLU 72 N -2.28 1.73 0.65 5.86 8.01 -1.26 -1.34 118.70 130.07 1weq s GLU 72 Ca 0.14 -1.18 -0.10 0.00 0.01 0.00 0.00 54.97 53.84 1weq s GLU 72 Cb -0.09 -2.05 0.00 0.00 -4.31 0.00 0.00 34.13 27.68 1weq s GLU 72 CO 0.07 0.49 1.02 0.00 0.01 0.00 0.00 175.26 176.84 1weq h ASN 74 N -0.44 -1.48 -0.87 0.00 -1.24 -1.94 0.11 115.58 109.71 1weq h ASN 74 Ca -0.45 0.14 0.29 0.00 0.71 0.00 0.00 56.30 56.99 1weq h ASN 74 Cb 1.24 0.52 -0.16 0.00 0.73 0.00 0.00 38.32 40.66 1weq h ASN 74 CO 0.63 -0.61 0.19 1.21 -1.29 0.00 0.00 177.43 177.56 1weq n GLU 75 N -5.52 -0.06 0.07 6.67 4.07 -1.26 -0.66 120.64 123.95 1weq n GLU 75 Ca -0.10 1.27 -0.07 0.00 -0.06 0.00 0.00 57.16 58.20 1weq n GLU 75 Cb 0.44 -2.12 -0.05 0.00 -0.06 0.00 0.00 31.44 29.65 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 -4.95 -3.48 0.00 0.00 4.77 0.29 -4.71 117.00 108.91 1weq n LEU 77 Ca -0.06 0.46 0.03 0.00 -0.03 0.00 0.00 56.01 56.42 1weq n LEU 77 Cb 0.19 -0.69 0.20 0.00 -2.33 0.00 0.00 43.42 40.79 1weq n LEU 77 CO 0.16 -4.20 0.42 -0.81 -1.33 0.00 0.00 177.39 171.63 1weq n PRO 78 N 1.43 0.49 -0.27 3.23 -0.04 -1.26 -3.88 135.00 134.69 1weq n PRO 78 Ca 0.05 0.00 0.06 0.00 -0.04 0.00 0.00 63.50 63.56 1weq n PRO 78 Cb 0.41 -1.21 0.16 0.00 -0.04 0.00 0.00 33.50 32.82 1weq n PRO 78 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1weq h ALA 79 N 2.39 0.79 -2.46 0.55 0.00 -1.84 -3.43 119.26 115.26 1weq h ALA 79 Ca 0.00 0.26 -0.27 0.00 0.00 0.00 0.00 54.91 54.90 1weq h ALA 79 Cb 0.00 0.46 -0.15 0.00 0.00 0.00 0.00 17.79 18.10 1weq h ALA 79 CO 0.00 -0.43 -0.62 -1.12 0.00 0.00 0.00 179.25 177.07 1weq s SER 80 N -5.18 0.59 0.56 0.00 0.01 -1.25 -5.15 113.70 103.29 1weq s SER 80 Ca -0.14 -1.35 -0.19 0.00 1.31 0.00 0.00 55.95 55.58 1weq s SER 80 Cb 0.23 0.28 -0.05 0.00 0.21 0.00 0.00 66.02 66.69 1weq s SER 80 CO 0.76 -0.77 1.14 -0.83 0.41 0.00 0.00 173.24 173.95 1weq s GLY 81 N -3.20 2.62 0.00 3.44 0.00 -1.26 -4.90 107.32 104.02 1weq s GLY 81 Ca 0.36 0.84 0.15 0.00 0.00 0.00 0.00 44.72 46.08 1weq s GLY 81 CO 0.11 1.21 1.35 -1.55 0.00 0.00 0.00 173.10 174.22 1weq n PRO 82 N -1.45 0.43 -0.34 2.90 -0.04 -1.26 -4.00 135.00 131.24 1weq n PRO 82 Ca 0.12 0.03 -0.03 0.00 -0.04 0.00 0.00 63.50 63.58 1weq n PRO 82 Cb 0.51 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.47 1weq n PRO 82 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1weq n SER 83 N -1.06 -0.64 -2.59 3.54 2.88 -1.26 0.18 113.62 114.68 1weq n SER 83 Ca 0.11 1.49 -0.25 0.00 -1.33 0.00 0.00 58.87 58.89 1weq n SER 83 Cb 0.07 -0.30 -0.09 0.00 -0.75 0.00 0.00 64.21 63.13 1weq n SER 83 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1weq n SER 84 N -5.21 6.65 0.00 -3.46 7.64 -1.26 -4.74 113.62 113.24 1weq n SER 84 Ca 0.07 -2.77 0.00 0.00 1.01 0.00 0.00 58.87 57.18 1weq n SER 84 Cb 0.31 -1.39 0.00 0.00 -1.01 0.00 0.00 64.21 62.12 1weq n SER 84 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64