#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 -0.79 0.22 1.61 0.15 -1.26 -5.17 113.70 108.46 1weq s SER 2 Ca 0.00 1.31 -0.00 0.00 0.70 0.00 0.00 55.95 57.96 1weq s SER 2 Cb 0.00 1.46 -0.04 0.00 -1.71 0.00 0.00 66.02 65.73 1weq s SER 2 CO 0.00 -0.22 0.15 -0.94 1.20 0.00 0.00 173.24 173.43 1weq s SER 3 N 2.03 0.34 0.00 5.45 1.04 -1.26 -5.18 113.70 116.12 1weq s SER 3 Ca -0.08 -1.43 0.00 0.00 0.48 0.00 0.00 55.95 54.92 1weq s SER 3 Cb -0.08 0.41 0.00 0.00 0.10 0.00 0.00 66.02 66.44 1weq s SER 3 CO -0.17 -0.87 0.00 0.61 0.98 0.00 0.00 173.24 173.79 1weq n GLY 4 N -0.32 4.94 3.78 7.32 0.00 -1.26 -5.17 105.19 114.49 1weq n GLY 4 Ca 0.03 -1.33 -0.27 0.00 0.00 0.00 0.00 46.02 44.45 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 1.12 5.44 0.36 1.61 0.15 -1.26 -5.13 113.70 115.98 1weq s SER 5 Ca 0.00 -0.14 0.06 0.00 0.70 0.00 0.00 55.95 56.57 1weq s SER 5 Cb 0.00 -1.40 -0.07 0.00 -1.71 0.00 0.00 66.02 62.84 1weq s SER 5 CO 0.00 0.09 0.01 -0.44 1.20 0.00 0.00 173.24 174.09 1weq s SER 6 N -2.98 3.23 0.00 5.45 0.01 -1.26 -5.15 113.70 113.00 1weq s SER 6 Ca 0.30 -1.34 0.00 0.00 1.31 0.00 0.00 55.95 56.23 1weq s SER 6 Cb -0.10 -0.26 0.00 0.00 0.21 0.00 0.00 66.02 65.86 1weq s SER 6 CO 0.23 -0.47 0.00 0.61 0.41 0.00 0.00 173.24 174.02 1weq n GLY 7 N -0.81 0.54 3.60 3.44 0.00 -1.26 -5.15 105.19 105.55 1weq n GLY 7 Ca -0.04 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.90 1weq n GLY 7 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1weq s GLU 8 N 2.05 0.44 1.10 1.61 2.56 -1.26 -5.17 118.70 120.03 1weq s GLU 8 Ca 0.00 0.15 -0.19 0.00 0.00 0.00 0.00 54.97 54.94 1weq s GLU 8 Cb 0.00 0.21 0.10 0.00 2.00 0.00 0.00 34.13 36.44 1weq s GLU 8 CO 0.00 -0.13 -0.06 1.28 -0.56 0.00 0.00 175.26 175.80 1weq n LEU 9 N 0.86 -2.15 -4.53 2.70 4.77 -1.26 -4.92 117.00 112.46 1weq n LEU 9 Ca -0.08 -0.20 -0.41 0.00 -0.03 0.00 0.00 56.01 55.29 1weq n LEU 9 Cb 0.58 -0.87 -0.10 0.00 -2.33 0.00 0.00 43.42 40.71 1weq n LEU 9 CO 0.12 -3.08 0.00 -1.61 -1.33 0.00 0.00 177.39 171.49 1weq s GLU 10 N -3.35 3.45 0.53 3.23 8.01 -1.26 -4.94 118.70 124.38 1weq s GLU 10 Ca 0.50 -0.54 0.32 0.00 0.01 0.00 0.00 54.97 55.25 1weq s GLU 10 Cb -0.08 -3.84 1.33 0.00 -4.31 0.00 0.00 34.13 27.23 1weq s GLU 10 CO 0.58 -0.56 1.98 -1.00 0.01 0.00 0.00 175.26 176.27 1weq h PRO 11 N 8.51 0.00 -1.62 0.39 0.13 -2.02 -3.18 132.00 134.22 1weq h PRO 11 Ca -0.29 0.00 -0.29 0.00 -0.87 0.00 0.00 66.00 64.55 1weq h PRO 11 Cb 1.14 0.00 -0.12 0.00 0.13 0.00 0.00 31.00 32.15 1weq h PRO 11 CO 0.70 0.05 0.35 0.41 -0.23 0.00 0.00 178.00 179.28 1weq n GLY 12 N -0.03 3.90 0.13 1.56 0.00 -1.26 -4.16 105.19 105.32 1weq n GLY 12 Ca 0.00 -1.00 -0.25 0.00 0.00 0.00 0.00 46.02 44.77 1weq n GLY 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1weq n ALA 13 N 0.55 1.20 -3.05 4.61 0.00 -1.20 -4.77 120.51 117.86 1weq n ALA 13 Ca 0.27 -1.00 -0.45 0.00 0.00 0.00 0.00 53.44 52.26 1weq n ALA 13 Cb 0.57 -0.06 -0.02 0.00 0.00 0.00 0.00 19.45 19.93 1weq n ALA 13 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.50 177.62 1weq s PHE 14 N -2.50 3.32 0.27 0.00 5.36 -1.26 -5.01 117.98 118.16 1weq s PHE 14 Ca -0.36 -1.58 0.10 0.00 -0.96 0.00 0.00 56.93 54.14 1weq s PHE 14 Cb 0.12 -4.14 -0.05 0.00 -0.34 0.00 0.00 43.02 38.61 1weq s PHE 14 CO 0.55 -1.33 -0.08 -1.54 -1.46 0.00 0.00 175.22 171.36 1weq s SER 15 N 3.18 4.20 0.25 6.13 1.04 -1.26 -5.15 113.70 122.08 1weq s SER 15 Ca 0.28 -0.77 0.08 0.00 0.48 0.00 0.00 55.95 56.02 1weq s SER 15 Cb -0.06 -0.65 -0.05 0.00 0.10 0.00 0.00 66.02 65.36 1weq s SER 15 CO -0.09 0.02 -0.13 -1.83 0.98 0.00 0.00 173.24 172.19 1weq s GLU 16 N -3.57 1.49 -0.04 4.02 -1.05 -1.26 -5.07 118.70 113.21 1weq s GLU 16 Ca 0.31 -1.70 -0.30 0.00 -0.15 0.00 0.00 54.97 53.13 1weq s GLU 16 Cb -0.06 -1.30 -0.15 0.00 -0.44 0.00 0.00 34.13 32.18 1weq s GLU 16 CO 0.18 0.18 0.83 1.28 0.95 0.00 0.00 175.26 178.67 1weq n LEU 17 N -0.51 0.10 -0.48 1.83 4.77 -1.26 -4.85 117.00 116.60 1weq n LEU 17 Ca -0.06 0.85 0.06 0.00 -0.03 0.00 0.00 56.01 56.83 1weq n LEU 17 Cb 0.61 -0.67 0.12 0.00 -2.33 0.00 0.00 43.42 41.16 1weq n LEU 17 CO 0.37 -1.30 0.39 -1.22 -1.33 0.00 0.00 177.39 174.30 1weq n TYR 18 N 1.32 0.00 -0.07 -1.77 4.01 -1.26 -4.77 117.16 114.61 1weq n TYR 18 Ca 0.16 -0.92 -0.15 0.00 -0.16 0.00 0.00 57.90 56.82 1weq n TYR 18 Cb 0.05 -0.16 -0.05 0.00 -0.31 0.00 0.00 39.34 38.86 1weq n TYR 18 CO 0.00 0.00 0.00 1.04 -0.46 0.00 0.00 176.86 177.44 1weq n GLN 19 N -0.86 0.33 -4.03 -0.72 1.13 -1.26 -5.01 117.38 106.97 1weq n GLN 19 Ca 0.13 0.14 -0.36 0.00 -1.94 0.00 0.00 57.00 54.97 1weq n GLN 19 Cb 0.73 -1.06 -0.07 0.00 0.11 0.00 0.00 30.24 29.95 1weq n GLN 19 CO 0.00 0.00 0.00 0.50 -1.44 0.00 0.00 177.06 176.12 1weq s ARG 20 N -2.33 3.31 -0.25 -1.09 3.52 -1.26 -5.09 118.95 115.75 1weq s ARG 20 Ca -0.21 -0.21 -0.03 0.00 -0.13 0.00 0.00 55.73 55.14 1weq s ARG 20 Cb 0.08 -3.07 0.02 0.00 -1.56 0.00 0.00 34.95 30.41 1weq s ARG 20 CO 0.27 0.76 -0.03 -0.47 -0.81 0.00 0.00 175.30 175.02 1weq s TYR 21 N -0.98 3.07 -0.49 5.12 6.14 -1.26 -5.01 117.35 123.93 1weq s TYR 21 Ca 0.14 -1.36 0.05 0.00 0.64 0.00 0.00 57.07 56.54 1weq s TYR 21 Cb -0.12 -2.11 0.18 0.00 0.42 0.00 0.00 41.96 40.33 1weq s TYR 21 CO 0.03 -0.68 0.40 0.54 0.64 0.00 0.00 175.55 176.49 1weq n ARG 22 N 4.73 0.71 -3.68 4.97 5.12 -1.26 -4.36 116.66 122.89 1weq n ARG 22 Ca -0.16 -3.56 -0.09 0.00 -1.93 0.00 0.00 57.85 52.10 1weq n ARG 22 Cb 0.48 -1.82 -0.10 0.00 -1.16 0.00 0.00 32.46 29.86 1weq n ARG 22 CO 0.00 0.00 0.00 -1.58 -1.93 0.00 0.00 177.63 174.12 1weq s HIS 23 N -0.49 -0.73 -0.32 -1.55 2.46 -1.25 -4.82 115.29 108.60 1weq s HIS 23 Ca 0.31 1.49 -0.29 0.00 0.47 0.00 0.00 55.06 57.04 1weq s HIS 23 Cb 0.03 0.35 -0.01 0.00 -0.13 0.00 0.00 32.58 32.82 1weq s HIS 23 CO -0.18 -0.40 1.60 0.00 -2.47 0.00 0.00 174.74 173.29 1weq n ASP 25 N 9.12 1.58 -4.70 0.00 2.03 -1.26 -5.04 116.55 118.29 1weq n ASP 25 Ca 0.19 -3.31 -0.29 0.00 0.52 0.00 0.00 54.79 51.90 1weq n ASP 25 Cb 0.47 -0.45 0.17 0.00 -0.72 0.00 0.00 41.12 40.58 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 -2.38 1.12 0.16 -1.67 0.00 -1.26 -4.97 121.76 112.75 1weq s ALA 26 Ca 0.34 -0.38 -0.09 0.00 0.00 0.00 0.00 51.96 51.83 1weq s ALA 26 Cb 0.34 -3.10 -0.00 0.00 0.00 0.00 0.00 23.12 20.36 1weq s ALA 26 CO -0.07 -2.72 1.49 -1.00 0.00 0.00 0.00 175.76 173.46 1weq h PRO 27 N -1.81 0.88 -3.28 0.00 0.13 -1.92 -3.45 132.00 122.55 1weq h PRO 27 Ca -0.54 -0.47 -0.21 0.00 -0.87 0.00 0.00 66.00 63.92 1weq h PRO 27 Cb 1.33 0.02 -0.29 0.00 0.13 0.00 0.00 31.00 32.19 1weq h PRO 27 CO 0.58 1.11 -0.56 0.42 -0.23 0.00 0.00 178.00 179.33 1weq s ILE 28 N -4.36 -0.02 -0.15 -3.56 -1.09 -1.23 -5.14 121.20 105.65 1weq s ILE 28 Ca -0.10 0.09 0.02 0.00 -2.23 0.00 0.00 60.65 58.42 1weq s ILE 28 Cb 0.11 -0.25 0.01 0.00 -1.58 0.00 0.00 42.46 40.75 1weq s ILE 28 CO 0.87 0.04 -0.19 0.00 -1.23 0.00 0.00 174.94 174.43 1weq n LEU 30 N 4.09 0.44 -4.62 0.00 4.77 -1.26 -4.88 117.00 115.54 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 0.52 0.12 -0.03 0.00 -2.33 0.00 0.00 43.42 41.69 1weq n LEU 30 CO 0.28 0.12 1.67 -0.47 -1.33 0.00 0.00 177.39 177.66 1weq s TYR 31 N -3.07 1.44 0.28 -1.77 5.04 -1.26 -4.85 117.35 113.15 1weq s TYR 31 Ca -0.05 0.33 -0.06 0.00 -2.44 0.00 0.00 57.07 54.84 1weq s TYR 31 Cb 0.10 -4.03 0.50 0.00 0.35 0.00 0.00 41.96 38.87 1weq s TYR 31 CO 0.84 -4.07 1.50 -1.91 -1.34 0.00 0.00 175.55 170.57 1weq n GLU 32 N 8.25 -0.08 -0.20 4.97 2.13 -1.26 0.19 120.64 134.63 1weq n GLU 32 Ca 0.25 1.49 -0.00 0.00 0.66 0.00 0.00 57.16 59.56 1weq n GLU 32 Cb 0.44 -2.25 0.23 0.00 0.27 0.00 0.00 31.44 30.13 1weq n GLU 32 CO 0.00 0.00 0.00 1.96 -0.41 0.00 0.00 177.13 178.68 1weq h GLN 33 N 0.00 0.97 -6.56 5.31 7.50 -1.99 -3.45 115.11 116.88 1weq h GLN 33 Ca 0.49 -0.08 -0.50 0.00 0.50 0.00 0.00 58.65 59.05 1weq h GLN 33 Cb 0.80 -0.21 -0.24 0.00 0.05 0.00 0.00 27.48 27.88 1weq h GLN 33 CO -0.98 0.68 -0.74 0.41 -1.50 0.00 0.00 178.83 176.70 1weq n GLY 34 N -1.31 -0.44 1.71 3.46 0.00 0.50 -4.91 105.19 104.20 1weq n GLY 34 Ca 0.07 0.09 -0.15 0.00 0.00 0.00 0.00 46.02 46.04 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 -3.99 1.37 -0.71 1.61 1.85 -1.26 -4.94 116.66 110.59 1weq n ARG 35 Ca 0.07 -1.71 -0.06 0.00 -1.00 0.00 0.00 57.85 55.15 1weq n ARG 35 Cb 0.48 0.41 -0.09 0.00 -1.05 0.00 0.00 32.46 32.22 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 -1.28 4.74 -4.36 2.89 5.75 -1.26 -4.71 116.55 118.32 1weq n ASP 36 Ca -0.08 -2.33 -0.34 0.00 -0.01 0.00 0.00 54.79 52.02 1weq n ASP 36 Cb 0.30 -1.16 -0.14 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 2.06 4.37 0.19 -1.12 0.15 -1.26 -4.99 113.70 113.10 1weq s SER 37 Ca 0.35 -0.32 -0.01 0.00 0.70 0.00 0.00 55.95 56.67 1weq s SER 37 Cb 0.17 -1.73 -0.04 0.00 -1.71 0.00 0.00 66.02 62.70 1weq s SER 37 CO 0.00 0.05 0.11 -0.36 1.20 0.00 0.00 173.24 174.24 1weq s PHE 38 N 1.06 1.15 0.34 3.44 0.40 -1.26 -4.93 117.98 118.18 1weq s PHE 38 Ca 0.01 -1.32 0.08 0.00 -0.60 0.00 0.00 56.93 55.10 1weq s PHE 38 Cb -0.15 -0.59 -0.05 0.00 0.51 0.00 0.00 43.02 42.75 1weq s PHE 38 CO -0.00 -0.57 0.10 -1.83 0.70 0.00 0.00 175.22 173.62 1weq s GLU 39 N -4.12 2.29 0.34 0.44 -1.05 0.45 -4.89 118.70 112.17 1weq s GLU 39 Ca 0.36 -1.60 0.09 0.00 -0.15 0.00 0.00 54.97 53.67 1weq s GLU 39 Cb 0.07 -2.11 0.82 0.00 -0.44 0.00 0.00 34.13 32.47 1weq s GLU 39 CO 0.10 0.13 1.82 0.22 0.95 0.00 0.00 175.26 178.49 1weq h ASP 40 N 1.64 0.68 -3.41 0.83 1.82 -2.01 -3.38 116.42 112.60 1weq h ASP 40 Ca -0.43 0.06 -0.02 0.00 -0.39 0.00 0.00 57.03 56.25 1weq h ASP 40 Cb 1.25 -0.06 -0.22 0.00 0.68 0.00 0.00 39.33 40.98 1weq h ASP 40 CO 0.64 0.29 0.02 -1.61 -1.61 0.00 0.00 179.24 176.98 1weq s GLU 41 N -5.72 0.72 0.00 0.28 2.02 -1.26 -4.96 118.70 109.78 1weq s GLU 41 Ca -0.10 1.09 0.00 0.00 0.02 0.00 0.00 54.97 55.97 1weq s GLU 41 Cb 0.23 0.23 0.00 0.00 0.10 0.00 0.00 34.13 34.69 1weq s GLU 41 CO 0.80 -0.13 0.00 0.41 0.02 0.00 0.00 175.26 176.36 1weq n GLY 42 N 3.67 1.99 0.39 -1.39 0.00 -1.26 -4.87 105.19 103.72 1weq n GLY 42 Ca -0.18 -1.66 0.20 0.00 0.00 0.00 0.00 46.02 44.38 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 0.00 -0.95 1.61 0.11 -2.01 0.20 114.38 113.34 1weq h ARG 43 Ca 0.00 0.00 -0.63 0.00 0.10 0.00 0.00 59.98 59.45 1weq h ARG 43 Cb 0.00 0.00 -0.30 0.00 1.11 0.00 0.00 29.97 30.78 1weq h ARG 43 CO 0.00 0.00 0.65 0.91 0.10 0.00 0.00 179.97 181.63 1weq n TRP 44 N -3.56 3.10 -3.52 4.08 5.03 -1.26 -2.83 117.44 118.47 1weq n TRP 44 Ca 0.07 -2.75 -0.37 0.00 3.03 0.00 0.00 57.50 57.47 1weq n TRP 44 Cb 0.64 -1.25 -0.06 0.00 -1.03 0.00 0.00 31.31 29.61 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 -3.72 4.03 -0.07 -0.99 1.70 0.72 -0.41 118.95 120.21 1weq s ARG 45 Ca 0.62 0.27 -0.30 0.00 -0.47 0.00 0.00 55.73 55.85 1weq s ARG 45 Cb 0.49 -3.31 -0.05 0.00 -0.57 0.00 0.00 34.95 31.51 1weq s ARG 45 CO 0.01 0.49 1.66 -1.17 -1.08 0.00 0.00 175.30 175.21 1weq s LEU 46 N -0.36 4.28 -0.17 -1.89 0.20 -1.26 -3.36 118.68 116.12 1weq s LEU 46 Ca 0.21 2.20 -0.00 0.00 0.69 0.00 0.00 54.13 57.22 1weq s LEU 46 Cb -0.15 -3.53 0.00 0.00 -0.43 0.00 0.00 46.19 42.08 1weq s LEU 46 CO 0.09 -0.96 -0.14 -0.63 -0.29 0.00 0.00 176.35 174.41 1weq s ILE 47 N 4.17 2.65 0.12 6.68 1.01 0.93 -4.95 121.20 131.82 1weq s ILE 47 Ca 0.74 -0.76 -0.04 0.00 0.00 0.00 0.00 60.65 60.58 1weq s ILE 47 Cb -0.33 -2.14 -0.05 0.00 0.01 0.00 0.00 42.46 39.95 1weq s ILE 47 CO 0.30 0.50 0.34 -0.76 0.00 0.00 0.00 174.94 175.32 1weq s LEU 48 N 1.04 4.29 0.89 2.97 1.43 -1.26 -1.30 118.68 126.74 1weq s LEU 48 Ca -0.01 0.54 -0.13 0.00 -1.03 0.00 0.00 54.13 53.50 1weq s LEU 48 Cb -0.15 -3.19 0.06 0.00 0.03 0.00 0.00 46.19 42.94 1weq s LEU 48 CO -0.04 0.09 0.71 0.00 0.23 0.00 0.00 176.35 177.35 1weq n ALA 50 N -3.51 1.86 0.21 0.00 0.00 -0.62 -3.80 120.51 114.65 1weq n ALA 50 Ca 0.09 -0.50 -0.15 0.00 0.00 0.00 0.00 53.44 52.89 1weq n ALA 50 Cb 0.52 0.26 -0.08 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 -0.11 0.00 0.00 0.00 2.02 -1.94 -3.37 112.91 109.51 1weq h THR 51 Ca -0.28 0.00 -0.21 0.00 0.77 0.00 0.00 66.41 66.69 1weq h THR 51 Cb 1.37 0.00 -0.04 0.00 -1.74 0.00 0.00 68.15 67.74 1weq h THR 51 CO -0.08 0.00 -1.81 0.00 0.37 0.00 0.00 175.52 174.00 1weq n GLY 53 N 2.60 0.33 0.24 0.00 0.00 -1.25 -4.98 105.19 102.14 1weq n GLY 53 Ca -0.23 -0.38 0.06 0.00 0.00 0.00 0.00 46.02 45.47 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 -1.14 1.37 -3.91 1.61 2.88 -1.26 -4.84 113.62 108.33 1weq n SER 54 Ca -0.05 -2.61 -0.10 0.00 -1.33 0.00 0.00 58.87 54.78 1weq n SER 54 Cb 0.53 -0.33 -0.11 0.00 -0.75 0.00 0.00 64.21 63.56 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 -1.66 0.11 -0.06 0.66 3.76 -1.26 -4.93 115.29 111.93 1weq s HIS 55 Ca 0.18 -0.25 -0.02 0.00 -0.15 0.00 0.00 55.06 54.82 1weq s HIS 55 Cb 0.16 -0.10 0.04 0.00 1.11 0.00 0.00 32.58 33.79 1weq s HIS 55 CO 0.02 -0.22 0.11 0.20 -0.85 0.00 0.00 174.74 174.00 1weq s GLY 56 N -1.23 0.09 0.21 -2.22 0.00 -1.26 -0.95 107.32 101.95 1weq s GLY 56 Ca -0.13 0.44 -0.12 0.00 0.00 0.00 0.00 44.72 44.91 1weq s GLY 56 CO 0.00 1.28 0.40 -1.08 0.00 0.00 0.00 173.10 173.71 1weq s THR 57 N 1.81 0.03 0.76 0.90 -1.32 -0.42 -3.49 115.64 113.91 1weq s THR 57 Ca -0.01 -1.32 -0.13 0.00 -1.21 0.00 0.00 61.69 59.02 1weq s THR 57 Cb -0.12 -1.99 0.19 0.00 -1.51 0.00 0.00 72.50 69.07 1weq s THR 57 CO -0.05 -0.12 0.52 1.41 -2.21 0.00 0.00 174.62 174.17 1weq n HIS 58 N -0.31 -3.16 -0.01 9.09 -0.00 -1.26 -0.05 115.22 119.52 1weq n HIS 58 Ca -0.05 -0.48 -0.01 0.00 -0.00 0.00 0.00 57.72 57.19 1weq n HIS 58 Cb 0.63 -0.66 -0.00 0.00 -0.00 0.00 0.00 29.99 29.95 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 -3.83 0.08 0.30 -0.41 0.00 -1.13 -3.84 116.66 107.83 1weq n ARG 59 Ca 0.08 0.30 0.17 0.00 -0.00 0.00 0.00 57.85 58.39 1weq n ARG 59 Cb 0.33 -0.91 0.94 0.00 0.00 0.00 0.00 32.46 32.81 1weq n ARG 59 CO 0.00 0.00 0.00 0.38 0.00 0.00 0.00 177.63 178.01 1weq h ASP 60 N -0.18 0.00 -0.26 6.15 3.04 -1.88 -1.86 116.42 121.44 1weq h ASP 60 Ca 0.00 0.00 -0.12 0.00 -3.24 0.00 0.00 57.03 53.67 1weq h ASP 60 Cb 0.09 0.00 -0.01 0.00 -1.04 0.00 0.00 39.33 38.37 1weq h ASP 60 CO 0.00 0.03 -0.24 0.00 -2.04 0.00 0.00 179.24 176.99 1weq n SER 62 N -4.10 0.73 -3.91 0.00 2.88 -0.70 -3.49 113.62 105.02 1weq n SER 62 Ca -0.00 -2.02 -0.27 0.00 -1.33 0.00 0.00 58.87 55.24 1weq n SER 62 Cb 0.44 -0.27 0.01 0.00 -0.75 0.00 0.00 64.21 63.64 1weq n SER 62 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1weq n SER 63 N -0.18 -2.36 -4.48 -3.46 7.64 -0.91 -4.92 113.62 104.96 1weq n SER 63 Ca 0.01 -0.88 -0.23 0.00 1.01 0.00 0.00 58.87 58.78 1weq n SER 63 Cb 0.17 -3.55 0.12 0.00 -1.01 0.00 0.00 64.21 59.94 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 -4.45 0.00 -4.94 -3.43 4.77 -1.21 -5.07 117.00 102.66 1weq n LEU 64 Ca -0.14 -2.05 -0.24 0.00 -0.03 0.00 0.00 56.01 53.55 1weq n LEU 64 Cb 0.61 -0.65 -0.00 0.00 -2.33 0.00 0.00 43.42 41.04 1weq n LEU 64 CO 0.75 -1.00 0.24 -0.13 -1.33 0.00 0.00 177.39 175.92 1weq s ARG 65 N -5.10 3.34 0.00 3.23 0.52 -1.26 -4.87 118.95 114.81 1weq s ARG 65 Ca 0.66 -0.33 0.15 0.00 -0.52 0.00 0.00 55.73 55.68 1weq s ARG 65 Cb -0.04 -2.60 0.79 0.00 0.52 0.00 0.00 34.95 33.63 1weq s ARG 65 CO 0.44 -0.04 1.39 -0.35 0.02 0.00 0.00 175.30 176.76 1weq n PRO 66 N -1.94 0.28 -2.58 3.54 -0.04 -1.26 -2.77 135.00 130.22 1weq n PRO 66 Ca -0.02 0.11 -0.09 0.00 -0.04 0.00 0.00 63.50 63.47 1weq n PRO 66 Cb 0.57 -1.50 0.04 0.00 -0.04 0.00 0.00 33.50 32.56 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 -1.22 2.62 -4.86 3.54 6.94 -1.26 -5.09 115.26 115.94 1weq n ASN 67 Ca 0.08 -2.63 -0.32 0.00 -0.02 0.00 0.00 54.58 51.69 1weq n ASN 67 Cb 0.10 -0.44 -0.06 0.00 -2.36 0.00 0.00 39.78 37.02 1weq n ASN 67 CO 0.00 0.00 0.00 -0.55 -1.03 0.00 0.00 177.26 175.68 1weq s SER 68 N -3.68 6.73 -0.10 0.53 0.15 -1.12 -5.01 113.70 111.21 1weq s SER 68 Ca 0.35 1.15 -0.04 0.00 0.70 0.00 0.00 55.95 58.11 1weq s SER 68 Cb 0.36 -2.32 -0.05 0.00 -1.71 0.00 0.00 66.02 62.31 1weq s SER 68 CO -0.02 -0.14 -0.11 2.29 1.20 0.00 0.00 173.24 176.46 1weq n LYS 69 N -0.21 0.21 -4.28 5.44 2.85 -1.26 -5.04 118.16 115.86 1weq n LYS 69 Ca 0.02 0.08 -0.19 0.00 -1.05 0.00 0.00 58.31 57.17 1weq n LYS 69 Cb 0.53 -0.92 -0.13 0.00 -0.65 0.00 0.00 35.03 33.86 1weq n LYS 69 CO 0.00 0.00 0.00 -1.59 -0.05 0.00 0.00 177.40 175.76 1weq s LYS 70 N -2.18 0.87 0.12 -1.58 -2.85 -1.26 -5.11 119.74 107.75 1weq s LYS 70 Ca -0.13 -0.82 0.08 0.00 -1.00 0.00 0.00 55.97 54.10 1weq s LYS 70 Cb 0.05 -0.88 -0.04 0.00 -2.06 0.00 0.00 37.83 34.90 1weq s LYS 70 CO 0.18 0.21 -0.20 -0.46 0.10 0.00 0.00 175.35 175.17 1weq s TRP 71 N -1.00 1.80 0.04 1.78 -0.00 -1.26 -5.02 118.94 115.27 1weq s TRP 71 Ca 0.00 -0.43 0.08 0.00 -0.00 0.00 0.00 56.10 55.75 1weq s TRP 71 Cb -0.09 -0.96 -0.03 0.00 -0.00 0.00 0.00 33.47 32.39 1weq s TRP 71 CO 0.02 0.24 -0.22 -1.21 -0.00 0.00 0.00 176.95 175.78 1weq s GLU 72 N -2.13 1.96 0.98 5.86 8.01 -1.26 -1.59 118.70 130.53 1weq s GLU 72 Ca 0.09 -1.03 -0.12 0.00 0.01 0.00 0.00 54.97 53.91 1weq s GLU 72 Cb -0.09 -2.10 0.18 0.00 -4.31 0.00 0.00 34.13 27.81 1weq s GLU 72 CO 0.05 0.53 1.10 0.00 0.01 0.00 0.00 175.26 176.95 1weq h ASN 74 N -1.83 -0.19 -1.00 0.00 -1.24 -1.93 0.62 115.58 110.01 1weq h ASN 74 Ca -0.54 -0.07 0.23 0.00 0.71 0.00 0.00 56.30 56.63 1weq h ASN 74 Cb 1.33 0.05 -0.10 0.00 0.73 0.00 0.00 38.32 40.33 1weq h ASN 74 CO 0.58 -0.05 0.63 -0.08 -1.29 0.00 0.00 177.43 177.22 1weq h GLU 75 N -0.32 0.51 0.02 6.67 4.81 -1.88 -0.89 114.58 123.50 1weq h GLU 75 Ca -0.02 -0.03 -0.14 0.00 -0.13 0.00 0.00 59.36 59.03 1weq h GLU 75 Cb 0.25 -0.12 0.01 0.00 0.63 0.00 0.00 28.75 29.53 1weq h GLU 75 CO 0.04 0.34 -0.57 0.00 -0.73 0.00 0.00 179.01 178.09 1weq s LEU 77 N -8.31 3.52 -1.05 0.00 1.43 0.18 -4.90 118.68 109.56 1weq s LEU 77 Ca -0.14 2.08 -0.24 0.00 -1.03 0.00 0.00 54.13 54.81 1weq s LEU 77 Cb 0.03 -4.56 -0.07 0.00 0.03 0.00 0.00 46.19 41.62 1weq s LEU 77 CO 0.81 -1.51 1.94 -2.16 0.23 0.00 0.00 176.35 175.66 1weq s PRO 78 N -3.80 2.53 0.31 1.29 0.04 -1.26 -4.86 135.00 129.24 1weq s PRO 78 Ca 0.69 -0.75 0.10 0.00 0.04 0.00 0.00 61.00 61.09 1weq s PRO 78 Cb -0.22 -5.16 -0.05 0.00 0.04 0.00 0.00 34.50 29.11 1weq s PRO 78 CO 0.36 -3.69 -0.06 0.00 0.04 0.00 0.00 177.00 173.66 1weq s ALA 79 N 10.56 3.05 0.52 8.56 0.00 -1.26 -5.12 121.76 138.06 1weq s ALA 79 Ca 0.69 -1.87 -0.20 0.00 0.00 0.00 0.00 51.96 50.58 1weq s ALA 79 Cb -0.04 -0.41 -0.07 0.00 0.00 0.00 0.00 23.12 22.61 1weq s ALA 79 CO 0.06 0.18 1.11 -1.12 0.00 0.00 0.00 175.76 175.99 1weq s SER 80 N -3.64 5.94 0.03 0.00 0.01 -1.26 -4.78 113.70 109.99 1weq s SER 80 Ca 0.32 2.11 0.00 0.00 1.31 0.00 0.00 55.95 59.70 1weq s SER 80 Cb -0.03 -2.58 0.00 0.00 0.21 0.00 0.00 66.02 63.63 1weq s SER 80 CO 0.18 -1.07 0.00 0.61 0.41 0.00 0.00 173.24 173.37 1weq n GLY 81 N 0.07 -3.81 0.00 3.44 0.00 -1.26 -4.79 105.19 98.83 1weq n GLY 81 Ca 0.11 -0.74 0.07 0.00 0.00 0.00 0.00 46.02 45.45 1weq n GLY 81 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1weq n PRO 82 N 0.14 0.13 -0.68 1.61 -0.04 -1.26 -4.81 135.00 130.07 1weq n PRO 82 Ca 0.00 0.19 -0.30 0.00 -0.04 0.00 0.00 63.50 63.35 1weq n PRO 82 Cb 0.00 -1.50 0.20 0.00 -0.04 0.00 0.00 33.50 32.16 1weq n PRO 82 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1weq s SER 83 N -2.74 2.03 0.00 3.54 0.15 -1.26 -5.00 113.70 110.42 1weq s SER 83 Ca 0.11 1.78 0.00 0.00 0.70 0.00 0.00 55.95 58.55 1weq s SER 83 Cb 0.10 -2.40 0.00 0.00 -1.71 0.00 0.00 66.02 62.01 1weq s SER 83 CO 0.24 -3.59 0.00 -0.24 1.20 0.00 0.00 173.24 170.85 1weq n SER 84 N -4.53 0.11 0.00 5.45 2.88 -1.26 -4.84 113.62 111.43 1weq n SER 84 Ca 0.07 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.61 1weq n SER 84 Cb 0.53 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.99 1weq n SER 84 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42