#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 -0.02 0.24 1.61 0.15 -1.26 -5.19 113.70 109.24 1weq s SER 2 Ca 0.00 -0.90 -0.18 0.00 0.70 0.00 0.00 55.95 55.57 1weq s SER 2 Cb 0.00 0.69 0.02 0.00 -1.71 0.00 0.00 66.02 65.01 1weq s SER 2 CO 0.00 -1.36 0.59 -0.94 1.20 0.00 0.00 173.24 172.74 1weq s SER 3 N -3.19 -0.23 0.00 5.45 1.04 -1.26 -5.19 113.70 110.33 1weq s SER 3 Ca 0.18 -0.64 0.00 0.00 0.48 0.00 0.00 55.95 55.97 1weq s SER 3 Cb -0.04 0.64 0.00 0.00 0.10 0.00 0.00 66.02 66.72 1weq s SER 3 CO 0.08 -1.19 0.00 0.61 0.98 0.00 0.00 173.24 173.72 1weq n GLY 4 N -0.40 5.44 3.58 7.32 0.00 -1.26 -5.19 105.19 114.67 1weq n GLY 4 Ca -0.05 -1.32 -0.05 0.00 0.00 0.00 0.00 46.02 44.60 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 1.00 -0.18 0.36 1.61 0.15 -1.26 -5.19 113.70 110.19 1weq s SER 5 Ca 0.00 -0.01 0.06 0.00 0.70 0.00 0.00 55.95 56.70 1weq s SER 5 Cb 0.00 0.20 -0.07 0.00 -1.71 0.00 0.00 66.02 64.44 1weq s SER 5 CO 0.00 -0.33 0.01 -0.55 1.20 0.00 0.00 173.24 173.57 1weq s SER 6 N -2.28 3.19 0.00 5.45 0.15 -1.26 -5.13 113.70 113.82 1weq s SER 6 Ca 0.09 -1.34 0.00 0.00 0.70 0.00 0.00 55.95 55.40 1weq s SER 6 Cb -0.01 -0.25 0.00 0.00 -1.71 0.00 0.00 66.02 64.05 1weq s SER 6 CO -0.05 -0.47 0.00 0.61 1.20 0.00 0.00 173.24 174.52 1weq n GLY 7 N -0.81 0.75 3.79 9.45 0.00 -1.26 -5.10 105.19 112.02 1weq n GLY 7 Ca -0.04 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.67 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 0.45 2.44 0.31 1.61 4.04 -1.26 -5.07 118.70 121.22 1weq s GLU 8 Ca 0.00 0.99 -0.08 0.00 0.04 0.00 0.00 54.97 55.92 1weq s GLU 8 Cb 0.00 -1.93 0.01 0.00 0.02 0.00 0.00 34.13 32.23 1weq s GLU 8 CO 0.00 -1.46 0.52 -0.51 -1.84 0.00 0.00 175.26 171.97 1weq s LEU 9 N -5.77 0.63 -0.10 1.83 1.43 -1.26 -5.16 118.68 110.29 1weq s LEU 9 Ca 0.60 -1.25 -0.14 0.00 -1.03 0.00 0.00 54.13 52.32 1weq s LEU 9 Cb -0.16 1.75 -0.05 0.00 0.03 0.00 0.00 46.19 47.77 1weq s LEU 9 CO 0.55 -1.30 0.33 -1.61 0.23 0.00 0.00 176.35 174.56 1weq s GLU 10 N -3.29 4.05 0.99 1.70 0.41 -1.26 -5.09 118.70 116.21 1weq s GLU 10 Ca 0.26 0.21 -0.12 0.00 -0.41 0.00 0.00 54.97 54.90 1weq s GLU 10 Cb -0.01 -3.33 0.18 0.00 -1.78 0.00 0.00 34.13 29.19 1weq s GLU 10 CO 0.15 0.45 1.09 -1.25 -0.49 0.00 0.00 175.26 175.21 1weq s PRO 11 N -0.22 0.53 -1.59 0.39 0.04 -1.26 -3.91 135.00 128.98 1weq s PRO 11 Ca 0.20 0.56 -0.04 0.00 0.04 0.00 0.00 61.00 61.76 1weq s PRO 11 Cb -0.14 -1.75 0.04 0.00 0.04 0.00 0.00 34.50 32.69 1weq s PRO 11 CO 0.08 -2.67 0.13 0.41 0.04 0.00 0.00 177.00 174.99 1weq n GLY 12 N -1.08 -0.17 2.27 0.56 0.00 -1.26 -4.78 105.19 100.73 1weq n GLY 12 Ca 0.05 0.16 -0.21 0.00 0.00 0.00 0.00 46.02 46.02 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 -4.49 6.46 -1.16 4.61 0.00 -1.25 -4.97 120.51 119.70 1weq n ALA 13 Ca -0.25 -2.56 -0.35 0.00 0.00 0.00 0.00 53.44 50.27 1weq n ALA 13 Cb 0.66 -2.27 0.08 0.00 0.00 0.00 0.00 19.45 17.92 1weq n ALA 13 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 1weq n PHE 14 N 1.67 -0.86 -2.56 0.00 3.01 -1.26 -4.89 117.46 112.57 1weq n PHE 14 Ca 0.47 0.32 -0.42 0.00 1.01 0.00 0.00 57.45 58.83 1weq n PHE 14 Cb 0.70 -1.90 -0.03 0.00 -0.01 0.00 0.00 39.48 38.24 1weq n PHE 14 CO 0.00 0.00 0.00 -1.12 1.01 0.00 0.00 176.76 176.65 1weq s SER 15 N -1.61 7.12 0.33 4.37 0.01 -1.26 -5.03 113.70 117.63 1weq s SER 15 Ca 0.64 1.66 0.05 0.00 1.31 0.00 0.00 55.95 59.60 1weq s SER 15 Cb -0.32 -2.55 -0.06 0.00 0.21 0.00 0.00 66.02 63.30 1weq s SER 15 CO 0.60 -0.55 0.03 -1.83 0.41 0.00 0.00 173.24 171.89 1weq s GLU 16 N 2.33 1.67 0.16 12.44 -1.05 -1.26 -5.16 118.70 127.83 1weq s GLU 16 Ca 0.52 -1.91 0.04 0.00 -0.15 0.00 0.00 54.97 53.46 1weq s GLU 16 Cb -0.21 -1.04 -0.04 0.00 -0.44 0.00 0.00 34.13 32.41 1weq s GLU 16 CO 0.18 -0.12 0.21 -0.51 0.95 0.00 0.00 175.26 175.97 1weq s LEU 17 N -3.51 4.04 -0.01 1.83 1.43 -1.26 -5.05 118.68 116.15 1weq s LEU 17 Ca 0.35 -0.01 -0.04 0.00 -1.03 0.00 0.00 54.13 53.41 1weq s LEU 17 Cb 0.08 -2.63 -0.02 0.00 0.03 0.00 0.00 46.19 43.65 1weq s LEU 17 CO 0.15 0.05 -0.08 0.00 0.23 0.00 0.00 176.35 176.70 1weq n TYR 18 N -0.50 0.00 -0.02 0.29 9.36 -1.26 -4.84 117.16 120.20 1weq n TYR 18 Ca -0.08 0.00 -0.12 0.00 3.32 0.00 0.00 57.90 61.02 1weq n TYR 18 Cb 0.55 -0.17 -0.10 0.00 -0.63 0.00 0.00 39.34 38.98 1weq n TYR 18 CO 0.00 0.00 0.00 1.96 0.22 0.00 0.00 176.86 179.04 1weq h GLN 19 N -0.23 -0.05 -5.81 2.98 4.20 -2.00 -3.42 115.11 110.78 1weq h GLN 19 Ca -0.08 0.00 -0.62 0.00 0.06 0.00 0.00 58.65 58.01 1weq h GLN 19 Cb 0.69 0.01 -0.13 0.00 0.30 0.00 0.00 27.48 28.35 1weq h GLN 19 CO -0.05 0.57 0.39 1.03 -0.67 0.00 0.00 178.83 180.10 1weq s ARG 20 N -3.33 3.40 -0.33 1.46 3.00 -1.26 -5.02 118.95 116.87 1weq s ARG 20 Ca -0.16 -0.11 -0.06 0.00 0.00 0.00 0.00 55.73 55.40 1weq s ARG 20 Cb -0.00 -3.95 0.04 0.00 0.00 0.00 0.00 34.95 31.03 1weq s ARG 20 CO 0.61 -1.16 0.10 -0.47 0.00 0.00 0.00 175.30 174.38 1weq s TYR 21 N 3.37 3.25 -0.55 -0.53 6.14 -1.26 -4.67 117.35 123.10 1weq s TYR 21 Ca 0.30 -1.41 0.05 0.00 0.64 0.00 0.00 57.07 56.65 1weq s TYR 21 Cb -0.12 -2.27 0.18 0.00 0.42 0.00 0.00 41.96 40.17 1weq s TYR 21 CO 0.23 -0.72 0.43 2.89 0.64 0.00 0.00 175.55 179.02 1weq n ARG 22 N 4.81 1.04 -3.62 4.97 1.85 -1.26 -3.90 116.66 120.55 1weq n ARG 22 Ca -0.13 -3.82 -0.19 0.00 -1.00 0.00 0.00 57.85 52.71 1weq n ARG 22 Cb 0.45 -1.95 -0.15 0.00 -1.05 0.00 0.00 32.46 29.75 1weq n ARG 22 CO 0.00 0.00 0.00 -1.58 -0.01 0.00 0.00 177.63 176.04 1weq s HIS 23 N -0.78 -0.12 -0.24 2.89 2.46 -1.19 -4.79 115.29 113.53 1weq s HIS 23 Ca 0.30 0.32 -0.36 0.00 0.47 0.00 0.00 55.06 55.79 1weq s HIS 23 Cb 0.01 -0.38 -0.12 0.00 -0.13 0.00 0.00 32.58 31.96 1weq s HIS 23 CO -0.18 -0.39 1.98 0.00 -2.47 0.00 0.00 174.74 173.69 1weq n ASP 25 N 7.80 2.01 -4.92 0.00 -0.08 -1.25 -5.01 116.55 115.09 1weq n ASP 25 Ca 0.31 -2.56 -0.27 0.00 -1.51 0.00 0.00 54.79 50.76 1weq n ASP 25 Cb 0.24 -0.41 0.07 0.00 2.34 0.00 0.00 41.12 43.36 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 -2.57 3.08 0.09 -1.67 0.00 -1.26 -4.91 121.76 114.52 1weq s ALA 26 Ca 0.35 -0.83 -0.16 0.00 0.00 0.00 0.00 51.96 51.32 1weq s ALA 26 Cb 0.36 -2.68 -0.09 0.00 0.00 0.00 0.00 23.12 20.71 1weq s ALA 26 CO -0.07 -1.31 1.41 -1.00 0.00 0.00 0.00 175.76 174.79 1weq h PRO 27 N -0.64 0.64 -4.08 0.00 0.13 -1.93 -3.45 132.00 122.68 1weq h PRO 27 Ca -0.45 -0.34 -0.35 0.00 -0.87 0.00 0.00 66.00 64.00 1weq h PRO 27 Cb 1.31 0.01 -0.31 0.00 0.13 0.00 0.00 31.00 32.14 1weq h PRO 27 CO 0.61 0.94 -0.76 0.42 -0.23 0.00 0.00 178.00 178.99 1weq s ILE 28 N -4.36 0.38 -0.16 -3.56 -1.09 -1.20 -5.13 121.20 106.08 1weq s ILE 28 Ca -0.13 -0.12 0.01 0.00 -2.23 0.00 0.00 60.65 58.19 1weq s ILE 28 Cb 0.08 -0.38 0.01 0.00 -1.58 0.00 0.00 42.46 40.59 1weq s ILE 28 CO 0.82 0.15 -0.19 0.00 -1.23 0.00 0.00 174.94 174.49 1weq n LEU 30 N 4.22 0.41 -4.62 0.00 4.77 -1.26 -4.89 117.00 115.62 1weq n LEU 30 Ca -0.20 0.19 -0.43 0.00 -0.03 0.00 0.00 56.01 55.54 1weq n LEU 30 Cb 0.51 0.25 -0.03 0.00 -2.33 0.00 0.00 43.42 41.83 1weq n LEU 30 CO 0.27 0.32 1.70 -0.47 -1.33 0.00 0.00 177.39 177.88 1weq s TYR 31 N -2.76 1.34 0.14 -1.77 5.04 -1.26 -4.87 117.35 113.21 1weq s TYR 31 Ca -0.07 0.22 -0.28 0.00 -2.44 0.00 0.00 57.07 54.50 1weq s TYR 31 Cb 0.08 -4.05 -0.06 0.00 0.35 0.00 0.00 41.96 38.28 1weq s TYR 31 CO 0.83 -4.39 1.41 -1.91 -1.34 0.00 0.00 175.55 170.16 1weq n GLU 32 N 8.22 -0.40 -0.02 4.97 0.00 -1.26 0.21 120.64 132.37 1weq n GLU 32 Ca 0.25 1.38 0.21 0.00 0.00 0.00 0.00 57.16 59.00 1weq n GLU 32 Cb 0.44 -2.04 0.69 0.00 0.00 0.00 0.00 31.44 30.53 1weq n GLU 32 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.13 179.09 1weq h GLN 33 N 0.00 0.01 -5.65 5.31 4.20 -2.00 -3.44 115.11 113.54 1weq h GLN 33 Ca 0.14 -0.00 -0.37 0.00 0.06 0.00 0.00 58.65 58.48 1weq h GLN 33 Cb 0.37 -0.00 -0.23 0.00 0.30 0.00 0.00 27.48 27.92 1weq h GLN 33 CO -0.84 0.01 -0.54 0.41 -0.67 0.00 0.00 178.83 177.20 1weq n GLY 34 N -1.64 -0.30 1.55 3.46 0.00 0.58 -4.86 105.19 103.97 1weq n GLY 34 Ca 0.10 0.04 -0.11 0.00 0.00 0.00 0.00 46.02 46.05 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 -2.85 1.21 -0.65 1.61 1.85 -1.26 -4.96 116.66 111.62 1weq n ARG 35 Ca 0.07 -1.43 -0.05 0.00 -1.00 0.00 0.00 57.85 55.45 1weq n ARG 35 Cb 0.33 0.19 -0.07 0.00 -1.05 0.00 0.00 32.46 31.87 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 -1.80 4.81 -4.64 2.89 5.75 -1.26 -4.69 116.55 117.61 1weq n ASP 36 Ca -0.02 -2.33 -0.34 0.00 -0.01 0.00 0.00 54.79 52.10 1weq n ASP 36 Cb 0.26 -1.14 -0.10 0.00 -1.03 0.00 0.00 41.12 39.11 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 4.91 0.03 -1.12 0.15 -1.26 -4.97 113.70 113.48 1weq s SER 37 Ca 0.26 0.01 -0.20 0.00 0.70 0.00 0.00 55.95 56.72 1weq s SER 37 Cb 0.13 -1.28 0.04 0.00 -1.71 0.00 0.00 66.02 63.20 1weq s SER 37 CO 0.00 0.34 0.45 -0.36 1.20 0.00 0.00 173.24 174.86 1weq s PHE 38 N -0.92 -0.33 0.50 3.44 0.40 -1.26 -4.86 117.98 114.95 1weq s PHE 38 Ca 0.15 0.36 0.07 0.00 -0.60 0.00 0.00 56.93 56.91 1weq s PHE 38 Cb -0.11 0.25 0.04 0.00 0.51 0.00 0.00 43.02 43.71 1weq s PHE 38 CO 0.05 -0.57 0.69 -2.00 0.70 0.00 0.00 175.22 174.08 1weq s GLU 39 N -2.23 2.58 0.28 0.44 2.56 -0.89 -4.86 118.70 116.57 1weq s GLU 39 Ca -0.07 -1.26 0.02 0.00 0.00 0.00 0.00 54.97 53.66 1weq s GLU 39 Cb -0.01 -2.66 0.67 0.00 2.00 0.00 0.00 34.13 34.13 1weq s GLU 39 CO -0.00 -0.57 1.70 0.22 -0.56 0.00 0.00 175.26 176.05 1weq h ASP 40 N 0.36 0.30 -5.46 -1.70 1.82 -2.01 -3.40 116.42 106.33 1weq h ASP 40 Ca -0.37 0.15 0.22 0.00 -0.39 0.00 0.00 57.03 56.63 1weq h ASP 40 Cb 1.28 0.13 -0.09 0.00 0.68 0.00 0.00 39.33 41.34 1weq h ASP 40 CO 0.45 0.02 0.59 -1.83 -1.61 0.00 0.00 179.24 176.85 1weq s GLU 41 N -5.92 1.00 0.00 0.28 -1.05 -1.26 -4.94 118.70 106.81 1weq s GLU 41 Ca -0.12 -0.56 0.00 0.00 -0.15 0.00 0.00 54.97 54.14 1weq s GLU 41 Cb 0.24 0.33 0.00 0.00 -0.44 0.00 0.00 34.13 34.27 1weq s GLU 41 CO 0.78 -0.46 0.00 0.41 0.95 0.00 0.00 175.26 176.94 1weq n GLY 42 N -0.50 0.32 0.04 -3.83 0.00 -1.26 -4.73 105.19 95.22 1weq n GLY 42 Ca -0.06 -1.13 -0.04 0.00 0.00 0.00 0.00 46.02 44.78 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 2.43 -1.17 1.61 1.85 -1.26 -4.58 116.66 115.54 1weq n ARG 43 Ca 0.00 0.00 -0.25 0.00 -1.00 0.00 0.00 57.85 56.60 1weq n ARG 43 Cb 0.00 -1.22 0.14 0.00 -1.05 0.00 0.00 32.46 30.33 1weq n ARG 43 CO 0.00 0.00 0.00 0.91 -0.01 0.00 0.00 177.63 178.53 1weq n TRP 44 N -2.35 2.88 -3.28 2.89 5.03 -1.26 -1.62 117.44 119.73 1weq n TRP 44 Ca -0.14 -2.10 -0.32 0.00 3.03 0.00 0.00 57.50 57.96 1weq n TRP 44 Cb 0.78 -1.05 -0.06 0.00 -1.03 0.00 0.00 31.31 29.95 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 -3.19 3.91 -0.38 -0.99 1.70 -1.26 -2.10 118.95 116.64 1weq s ARG 45 Ca 0.55 0.48 -0.29 0.00 -0.47 0.00 0.00 55.73 56.00 1weq s ARG 45 Cb 0.45 -2.57 -0.00 0.00 -0.57 0.00 0.00 34.95 32.26 1weq s ARG 45 CO 0.07 0.25 1.59 -1.17 -1.08 0.00 0.00 175.30 174.96 1weq s LEU 46 N -2.83 3.54 -0.29 -1.89 0.20 -1.26 -3.67 118.68 112.48 1weq s LEU 46 Ca 0.50 1.04 -0.08 0.00 0.69 0.00 0.00 54.13 56.28 1weq s LEU 46 Cb -0.11 -3.52 -0.01 0.00 -0.43 0.00 0.00 46.19 42.12 1weq s LEU 46 CO 0.19 -1.56 0.10 -0.63 -0.29 0.00 0.00 176.35 174.16 1weq s ILE 47 N 6.11 4.29 0.08 6.68 1.01 0.44 -4.93 121.20 134.88 1weq s ILE 47 Ca 0.70 -0.46 -0.07 0.00 0.00 0.00 0.00 60.65 60.82 1weq s ILE 47 Cb -0.18 -3.15 -0.05 0.00 0.01 0.00 0.00 42.46 39.09 1weq s ILE 47 CO 0.33 0.14 0.35 -0.76 0.00 0.00 0.00 174.94 175.00 1weq s LEU 48 N 1.57 4.32 0.67 2.97 1.43 -1.26 -1.76 118.68 126.63 1weq s LEU 48 Ca 0.04 0.64 -0.17 0.00 -1.03 0.00 0.00 54.13 53.61 1weq s LEU 48 Cb -0.17 -3.03 -0.03 0.00 0.03 0.00 0.00 46.19 43.00 1weq s LEU 48 CO 0.04 0.15 0.88 0.00 0.23 0.00 0.00 176.35 177.64 1weq n ALA 50 N -2.17 1.41 0.03 0.00 0.00 -0.62 -3.25 120.51 115.91 1weq n ALA 50 Ca 0.13 -1.11 -0.02 0.00 0.00 0.00 0.00 53.44 52.45 1weq n ALA 50 Cb 0.49 -0.07 -0.01 0.00 0.00 0.00 0.00 19.45 19.86 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 -0.12 0.00 0.00 0.00 2.02 -1.93 -3.37 112.91 109.51 1weq h THR 51 Ca -0.59 0.00 -0.33 0.00 0.77 0.00 0.00 66.41 66.25 1weq h THR 51 Cb 1.87 0.00 -0.06 0.00 -1.74 0.00 0.00 68.15 68.21 1weq h THR 51 CO -0.13 0.00 -2.25 0.00 0.37 0.00 0.00 175.52 173.51 1weq n GLY 53 N 1.92 -0.01 0.79 0.00 0.00 -1.20 -4.94 105.19 101.74 1weq n GLY 53 Ca -0.30 -0.08 0.02 0.00 0.00 0.00 0.00 46.02 45.66 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 -1.49 2.12 -3.71 1.61 2.88 -1.26 -4.77 113.62 109.00 1weq n SER 54 Ca -0.01 -3.77 -0.11 0.00 -1.33 0.00 0.00 58.87 53.65 1weq n SER 54 Cb 0.55 -0.56 -0.06 0.00 -0.75 0.00 0.00 64.21 63.38 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 -3.20 -0.13 -0.16 0.66 3.76 -1.26 -4.98 115.29 109.97 1weq s HIS 55 Ca 0.40 -0.11 -0.05 0.00 -0.15 0.00 0.00 55.06 55.15 1weq s HIS 55 Cb 0.38 0.16 0.08 0.00 1.11 0.00 0.00 32.58 34.30 1weq s HIS 55 CO -0.03 -0.60 0.32 0.20 -0.85 0.00 0.00 174.74 173.78 1weq s GLY 56 N -2.47 -0.21 0.20 -2.22 0.00 -1.25 -2.31 107.32 99.07 1weq s GLY 56 Ca -0.00 1.10 -0.05 0.00 0.00 0.00 0.00 44.72 45.77 1weq s GLY 56 CO -0.08 2.15 0.23 -1.08 0.00 0.00 0.00 173.10 174.33 1weq s THR 57 N 2.49 0.01 0.78 0.90 -1.32 -0.72 -2.50 115.64 115.28 1weq s THR 57 Ca 0.01 -1.78 -0.13 0.00 -1.21 0.00 0.00 61.69 58.58 1weq s THR 57 Cb -0.12 -2.33 0.20 0.00 -1.51 0.00 0.00 72.50 68.74 1weq s THR 57 CO -0.10 -0.06 0.60 1.41 -2.21 0.00 0.00 174.62 174.26 1weq n HIS 58 N -0.28 -3.37 -0.03 9.09 -0.00 -1.26 -0.42 115.22 118.95 1weq n HIS 58 Ca -0.00 -0.55 -0.01 0.00 -0.00 0.00 0.00 57.72 57.15 1weq n HIS 58 Cb 0.64 -0.70 -0.00 0.00 -0.00 0.00 0.00 29.99 29.93 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 -0.01 -0.41 1.12 -1.38 -3.32 114.38 110.38 1weq h ARG 59 Ca -0.24 0.00 -0.07 0.00 -1.11 0.00 0.00 59.98 58.56 1weq h ARG 59 Cb 0.76 0.00 -0.01 0.00 -0.01 0.00 0.00 29.97 30.71 1weq h ARG 59 CO 0.15 0.00 -0.30 0.22 -3.11 0.00 0.00 179.97 176.93 1weq h ASP 60 N -0.50 0.02 -0.90 -3.80 3.58 -1.90 -2.73 116.42 110.20 1weq h ASP 60 Ca 0.00 -0.01 0.04 0.00 0.42 0.00 0.00 57.03 57.49 1weq h ASP 60 Cb 0.15 -0.01 -0.05 0.00 1.72 0.00 0.00 39.33 41.15 1weq h ASP 60 CO 0.00 0.32 0.59 0.00 -2.88 0.00 0.00 179.24 177.27 1weq n SER 62 N -4.45 2.95 -4.38 0.00 3.41 -1.03 -3.26 113.62 106.85 1weq n SER 62 Ca 0.12 -2.30 -0.40 0.00 -0.26 0.00 0.00 58.87 56.04 1weq n SER 62 Cb 0.12 -0.56 -0.08 0.00 -0.26 0.00 0.00 64.21 63.43 1weq n SER 62 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1weq n SER 63 N 0.17 -1.47 -2.94 4.04 7.64 -0.33 -4.89 113.62 115.83 1weq n SER 63 Ca 0.11 -1.19 -0.14 0.00 1.01 0.00 0.00 58.87 58.66 1weq n SER 63 Cb 0.68 -1.52 0.09 0.00 -1.01 0.00 0.00 64.21 62.46 1weq n SER 63 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 1weq n LEU 64 N -3.94 0.00 -4.60 -3.43 4.77 -1.19 -5.07 117.00 103.53 1weq n LEU 64 Ca 0.07 -0.73 -0.23 0.00 -0.03 0.00 0.00 56.01 55.09 1weq n LEU 64 Cb 0.45 -0.47 -0.08 0.00 -2.33 0.00 0.00 43.42 40.99 1weq n LEU 64 CO 0.91 -0.93 -0.37 -0.13 -1.33 0.00 0.00 177.39 175.54 1weq s ARG 65 N -4.32 2.14 0.00 3.23 0.52 -1.26 -4.90 118.95 114.36 1weq s ARG 65 Ca 0.36 -1.49 0.11 0.00 -0.52 0.00 0.00 55.73 54.19 1weq s ARG 65 Cb -0.01 -2.07 0.68 0.00 0.52 0.00 0.00 34.95 34.07 1weq s ARG 65 CO 0.25 0.36 1.12 -0.35 0.02 0.00 0.00 175.30 176.70 1weq n PRO 66 N -0.78 0.49 0.00 3.54 -0.04 -1.26 -3.11 135.00 133.84 1weq n PRO 66 Ca -0.06 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.40 1weq n PRO 66 Cb 0.59 -1.37 0.00 0.00 -0.04 0.00 0.00 33.50 32.68 1weq n PRO 66 CO 0.00 0.00 0.00 0.27 -0.04 0.00 0.00 175.50 175.73 1weq n ASN 67 N -0.87 3.06 -3.54 3.54 0.23 -1.26 -5.06 115.26 111.36 1weq n ASN 67 Ca 0.09 0.00 -0.47 0.00 -0.53 0.00 0.00 54.58 53.67 1weq n ASN 67 Cb 0.04 0.00 -0.06 0.00 -2.08 0.00 0.00 39.78 37.67 1weq n ASN 67 CO 0.00 0.00 0.00 -0.24 -0.93 0.00 0.00 177.26 176.09 1weq n SER 68 N -2.42 0.11 -0.02 0.53 2.88 -1.18 -4.90 113.62 108.61 1weq n SER 68 Ca 0.00 0.91 -0.02 0.00 -1.33 0.00 0.00 58.87 58.43 1weq n SER 68 Cb 0.43 -0.71 -0.01 0.00 -0.75 0.00 0.00 64.21 63.17 1weq n SER 68 CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10 1weq n LYS 69 N 1.41 0.15 -3.84 -1.46 5.02 -1.26 -4.86 118.16 113.32 1weq n LYS 69 Ca 0.17 0.34 -0.30 0.00 -2.02 0.00 0.00 58.31 56.50 1weq n LYS 69 Cb 0.05 -1.06 -0.04 0.00 -0.02 0.00 0.00 35.03 33.96 1weq n LYS 69 CO 0.00 0.00 0.00 -1.59 -0.52 0.00 0.00 177.40 175.29 1weq s LYS 70 N -1.42 3.49 0.10 1.97 -2.85 -1.26 -5.12 119.74 114.66 1weq s LYS 70 Ca -0.05 -0.38 0.08 0.00 -1.00 0.00 0.00 55.97 54.62 1weq s LYS 70 Cb 0.01 -2.96 -0.04 0.00 -2.06 0.00 0.00 37.83 32.78 1weq s LYS 70 CO 0.07 0.53 -0.21 -0.46 0.10 0.00 0.00 175.35 175.39 1weq s TRP 71 N -1.63 1.80 -0.06 1.78 -0.00 -1.26 -5.02 118.94 114.54 1weq s TRP 71 Ca 0.37 -0.42 0.03 0.00 -0.00 0.00 0.00 56.10 56.08 1weq s TRP 71 Cb -0.12 -0.98 -0.02 0.00 -0.00 0.00 0.00 33.47 32.34 1weq s TRP 71 CO 0.28 0.21 -0.15 -1.21 -0.00 0.00 0.00 176.95 176.07 1weq s GLU 72 N -1.94 2.60 1.01 5.86 2.02 -1.26 -1.59 118.70 125.41 1weq s GLU 72 Ca 0.07 -0.72 -0.12 0.00 0.02 0.00 0.00 54.97 54.22 1weq s GLU 72 Cb -0.10 -2.38 0.20 0.00 0.10 0.00 0.00 34.13 31.95 1weq s GLU 72 CO 0.04 0.55 1.09 0.00 0.02 0.00 0.00 175.26 176.97 1weq h ASN 74 N -1.95 -0.79 -0.99 0.00 -0.73 -1.90 0.16 115.58 109.38 1weq h ASN 74 Ca -0.55 0.05 0.33 0.00 1.87 0.00 0.00 56.30 58.01 1weq h ASN 74 Cb 1.33 0.25 -0.16 0.00 0.27 0.00 0.00 38.32 40.01 1weq h ASN 74 CO 0.57 -0.47 0.50 -0.33 -0.37 0.00 0.00 177.43 177.34 1weq h GLU 75 N -0.73 0.22 0.06 6.67 5.08 -1.97 -0.56 114.58 123.34 1weq h GLU 75 Ca -0.04 -0.01 -0.00 0.00 -1.00 0.00 0.00 59.36 58.30 1weq h GLU 75 Cb 0.62 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.82 1weq h GLU 75 CO 0.02 0.15 -0.03 0.00 -1.00 0.00 0.00 179.01 178.15 1weq n LEU 77 N -4.77 1.00 -4.61 0.00 4.77 0.53 -4.96 117.00 108.95 1weq n LEU 77 Ca -0.08 0.74 -0.30 0.00 -0.03 0.00 0.00 56.01 56.35 1weq n LEU 77 Cb 0.31 -1.19 0.22 0.00 -2.33 0.00 0.00 43.42 40.43 1weq n LEU 77 CO 0.26 -2.97 0.63 -2.16 -1.33 0.00 0.00 177.39 171.82 1weq s PRO 78 N -2.15 -0.79 -0.28 3.23 0.04 -1.26 -4.91 135.00 128.88 1weq s PRO 78 Ca 0.69 0.09 -0.22 0.00 0.04 0.00 0.00 61.00 61.61 1weq s PRO 78 Cb -0.44 -1.63 0.13 0.00 0.04 0.00 0.00 34.50 32.59 1weq s PRO 78 CO 0.54 -3.46 1.01 0.00 0.04 0.00 0.00 177.00 175.13 1weq s ALA 79 N -2.99 -2.06 -0.07 8.56 0.00 -1.26 -5.07 121.76 118.87 1weq s ALA 79 Ca 0.69 1.99 0.01 0.00 0.00 0.00 0.00 51.96 54.66 1weq s ALA 79 Cb -0.12 -1.52 -0.03 0.00 0.00 0.00 0.00 23.12 21.45 1weq s ALA 79 CO 0.57 -0.27 -0.10 0.45 0.00 0.00 0.00 175.76 176.40 1weq s SER 80 N 0.61 4.35 0.00 0.00 0.15 -1.26 -5.03 113.70 112.52 1weq s SER 80 Ca -0.01 -0.13 0.00 0.00 0.70 0.00 0.00 55.95 56.51 1weq s SER 80 Cb -0.05 -1.14 0.00 0.00 -1.71 0.00 0.00 66.02 63.12 1weq s SER 80 CO -0.09 0.32 0.00 0.61 1.20 0.00 0.00 173.24 175.28 1weq n GLY 81 N 2.49 -1.94 3.61 9.45 0.00 -1.26 -4.97 105.19 112.57 1weq n GLY 81 Ca -0.18 -1.61 -0.30 0.00 0.00 0.00 0.00 46.02 43.94 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 -0.94 0.29 1.61 0.04 -1.26 -5.08 135.00 129.66 1weq s PRO 82 Ca 0.00 0.04 0.11 0.00 0.04 0.00 0.00 61.00 61.19 1weq s PRO 82 Cb 0.00 -1.62 -0.05 0.00 0.04 0.00 0.00 34.50 32.87 1weq s PRO 82 CO 0.00 -3.54 -0.17 -1.12 0.04 0.00 0.00 177.00 172.21 1weq s SER 83 N -3.80 3.67 -0.27 6.66 0.01 -1.26 -5.12 113.70 113.59 1weq s SER 83 Ca 0.70 -1.04 0.02 0.00 1.31 0.00 0.00 55.95 56.95 1weq s SER 83 Cb -0.11 -0.34 0.06 0.00 0.21 0.00 0.00 66.02 65.84 1weq s SER 83 CO 0.56 -0.01 -0.09 -0.55 0.41 0.00 0.00 173.24 173.57 1weq s SER 84 N -3.54 4.52 0.00 2.44 0.15 -1.26 -5.29 113.70 110.72 1weq s SER 84 Ca 0.31 -1.42 0.00 0.00 0.70 0.00 0.00 55.95 55.53 1weq s SER 84 Cb -0.04 -1.57 0.00 0.00 -1.71 0.00 0.00 66.02 62.70 1weq s SER 84 CO 0.16 -0.21 0.42 0.61 1.20 0.00 0.00 173.24 175.42