#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 3.14 0.35 1.61 1.04 -1.26 -5.16 113.70 113.43 1weq s SER 2 Ca 0.00 -1.33 0.07 0.00 0.48 0.00 0.00 55.95 55.18 1weq s SER 2 Cb 0.00 -0.24 -0.02 0.00 0.10 0.00 0.00 66.02 65.86 1weq s SER 2 CO 0.00 -0.46 0.40 -0.55 0.98 0.00 0.00 173.24 173.60 1weq s SER 3 N -3.58 5.55 0.72 7.02 0.15 -1.26 -5.12 113.70 117.18 1weq s SER 3 Ca 0.34 -0.41 0.00 0.00 0.70 0.00 0.00 55.95 56.59 1weq s SER 3 Cb 0.08 -0.99 0.00 0.00 -1.71 0.00 0.00 66.02 63.40 1weq s SER 3 CO 0.16 -0.46 0.00 0.61 1.20 0.00 0.00 173.24 174.75 1weq n GLY 4 N -1.54 -2.27 3.38 9.45 0.00 -1.26 -5.10 105.19 107.86 1weq n GLY 4 Ca 0.00 -1.45 -0.14 0.00 0.00 0.00 0.00 46.02 44.44 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 -1.47 -0.42 0.49 1.61 0.15 -1.26 -5.18 113.70 107.61 1weq s SER 5 Ca 0.00 0.17 0.03 0.00 0.70 0.00 0.00 55.95 56.85 1weq s SER 5 Cb 0.00 0.48 0.02 0.00 -1.71 0.00 0.00 66.02 64.81 1weq s SER 5 CO 0.00 -0.71 0.69 -0.44 1.20 0.00 0.00 173.24 173.98 1weq s SER 6 N -1.94 5.52 0.55 5.45 0.01 -1.26 -5.12 113.70 116.90 1weq s SER 6 Ca -0.06 -0.05 0.06 0.00 1.31 0.00 0.00 55.95 57.22 1weq s SER 6 Cb -0.01 -0.99 0.06 0.00 0.21 0.00 0.00 66.02 65.30 1weq s SER 6 CO -0.01 -0.92 0.53 0.61 0.41 0.00 0.00 173.24 173.86 1weq n GLY 7 N -2.13 2.49 3.67 3.44 0.00 -1.26 -5.13 105.19 106.26 1weq n GLY 7 Ca 0.06 -2.27 -0.33 0.00 0.00 0.00 0.00 46.02 43.48 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 -4.33 2.80 0.44 1.61 8.01 -1.26 -5.13 118.70 120.84 1weq s GLU 8 Ca 0.40 -0.58 0.08 0.00 0.01 0.00 0.00 54.97 54.88 1weq s GLU 8 Cb -0.03 -2.67 0.00 0.00 -4.31 0.00 0.00 34.13 27.12 1weq s GLU 8 CO 0.26 0.64 0.47 -0.48 0.01 0.00 0.00 175.26 176.16 1weq s LEU 9 N -1.38 3.37 0.29 1.80 2.34 -1.26 -5.09 118.68 118.75 1weq s LEU 9 Ca 0.18 -0.71 -0.29 0.00 0.06 0.00 0.00 54.13 53.37 1weq s LEU 9 Cb -0.11 -2.10 -0.09 0.00 -0.56 0.00 0.00 46.19 43.32 1weq s LEU 9 CO 0.08 -0.79 1.07 -1.61 -1.06 0.00 0.00 176.35 174.04 1weq s GLU 10 N -4.25 4.60 0.70 1.48 8.01 -1.26 -5.03 118.70 122.95 1weq s GLU 10 Ca 0.50 1.71 -0.13 0.00 0.01 0.00 0.00 54.97 57.06 1weq s GLU 10 Cb -0.05 -3.10 0.02 0.00 -4.31 0.00 0.00 34.13 26.69 1weq s GLU 10 CO 0.30 0.20 1.10 -1.25 0.01 0.00 0.00 175.26 175.62 1weq s PRO 11 N -1.57 2.58 0.00 0.39 0.04 -1.26 -4.09 135.00 131.09 1weq s PRO 11 Ca 0.46 1.30 0.00 0.00 0.04 0.00 0.00 61.00 62.80 1weq s PRO 11 Cb -0.30 -1.93 0.00 0.00 0.04 0.00 0.00 34.50 32.32 1weq s PRO 11 CO 0.38 -1.41 0.00 0.41 0.04 0.00 0.00 177.00 176.42 1weq n GLY 12 N -0.79 0.99 3.51 0.56 0.00 -1.26 -4.72 105.19 103.48 1weq n GLY 12 Ca 0.10 -0.01 -0.28 0.00 0.00 0.00 0.00 46.02 45.83 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 0.00 -0.85 -3.66 4.61 0.00 -1.26 -4.84 120.51 114.52 1weq n ALA 13 Ca 0.00 -0.14 -0.11 0.00 0.00 0.00 0.00 53.44 53.19 1weq n ALA 13 Cb 0.00 -1.66 -0.11 0.00 0.00 0.00 0.00 19.45 17.68 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 -2.49 -0.61 0.47 0.00 0.08 -1.26 -5.16 117.98 109.01 1weq s PHE 14 Ca 0.54 1.24 0.02 0.00 0.12 0.00 0.00 56.93 58.85 1weq s PHE 14 Cb -0.32 0.13 -0.01 0.00 -0.57 0.00 0.00 43.02 42.26 1weq s PHE 14 CO 0.66 -0.42 0.06 0.43 -0.10 0.00 0.00 175.22 175.85 1weq n SER 15 N 5.37 2.58 -4.07 1.36 7.64 -1.26 -5.17 113.62 120.07 1weq n SER 15 Ca -0.07 -3.22 -0.18 0.00 1.01 0.00 0.00 58.87 56.41 1weq n SER 15 Cb 0.50 0.62 -0.09 0.00 -1.01 0.00 0.00 64.21 64.22 1weq n SER 15 CO 0.00 0.00 0.00 -1.83 -3.01 0.00 0.00 175.04 170.20 1weq s GLU 16 N -3.74 1.54 0.70 1.43 -1.05 -1.26 -5.17 118.70 111.15 1weq s GLU 16 Ca 0.08 -1.86 -0.00 0.00 -0.15 0.00 0.00 54.97 53.03 1weq s GLU 16 Cb 0.00 -0.11 0.12 0.00 -0.44 0.00 0.00 34.13 33.70 1weq s GLU 16 CO 0.06 -0.42 0.97 -0.51 0.95 0.00 0.00 175.26 176.31 1weq s LEU 17 N -3.35 3.01 -0.03 1.83 1.43 -1.26 -5.04 118.68 115.27 1weq s LEU 17 Ca 0.36 -0.34 -0.22 0.00 -1.03 0.00 0.00 54.13 52.90 1weq s LEU 17 Cb 0.06 -2.06 -0.25 0.00 0.03 0.00 0.00 46.19 43.96 1weq s LEU 17 CO 0.16 -1.78 1.02 1.88 0.23 0.00 0.00 176.35 177.87 1weq h TYR 18 N -0.45 0.47 -1.96 0.29 0.05 -2.07 -3.47 116.97 109.83 1weq h TYR 18 Ca -0.37 -0.28 -0.45 0.00 0.05 0.00 0.00 58.73 57.68 1weq h TYR 18 Cb 1.27 -0.04 0.24 0.00 1.01 0.00 0.00 36.73 39.20 1weq h TYR 18 CO -0.11 1.12 -1.47 1.04 -1.05 0.00 0.00 178.16 177.69 1weq n GLN 19 N -4.29 -1.28 -1.36 4.88 6.02 -1.26 -4.88 117.38 115.21 1weq n GLN 19 Ca -0.11 -0.36 -0.35 0.00 -0.01 0.00 0.00 57.00 56.17 1weq n GLN 19 Cb 0.65 -1.52 0.10 0.00 1.02 0.00 0.00 30.24 30.49 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 -3.10 1.99 -0.33 -1.09 3.00 -1.26 -5.00 118.95 113.16 1weq s ARG 20 Ca 0.51 1.87 -0.00 0.00 0.00 0.00 0.00 55.73 58.10 1weq s ARG 20 Cb -0.06 -1.80 0.07 0.00 0.00 0.00 0.00 34.95 33.16 1weq s ARG 20 CO 0.65 -1.98 0.04 -0.47 0.00 0.00 0.00 175.30 173.54 1weq s TYR 21 N -1.86 3.42 -0.36 -0.53 6.14 -1.26 -5.03 117.35 117.87 1weq s TYR 21 Ca 0.77 -2.25 -0.00 0.00 0.64 0.00 0.00 57.07 56.23 1weq s TYR 21 Cb -0.32 -2.48 0.12 0.00 0.42 0.00 0.00 41.96 39.71 1weq s TYR 21 CO 0.46 -0.88 0.18 -0.98 0.64 0.00 0.00 175.55 174.98 1weq s ARG 22 N 1.15 0.77 -0.16 4.97 1.70 -1.26 -4.20 118.95 121.92 1weq s ARG 22 Ca -0.00 -1.37 -0.05 0.00 -0.47 0.00 0.00 55.73 53.84 1weq s ARG 22 Cb -0.20 -1.78 0.08 0.00 -0.57 0.00 0.00 34.95 32.47 1weq s ARG 22 CO -0.03 -1.11 0.31 -1.58 -1.08 0.00 0.00 175.30 171.81 1weq s HIS 23 N 1.13 -0.55 -0.51 5.89 2.46 -1.15 -4.83 115.29 117.72 1weq s HIS 23 Ca 0.15 1.12 -0.35 0.00 0.47 0.00 0.00 55.06 56.44 1weq s HIS 23 Cb -0.21 0.06 -0.14 0.00 -0.13 0.00 0.00 32.58 32.16 1weq s HIS 23 CO -0.11 -0.41 2.30 0.00 -2.47 0.00 0.00 174.74 174.05 1weq n ASP 25 N 10.35 2.76 -4.94 0.00 9.92 -1.23 -5.00 116.55 128.42 1weq n ASP 25 Ca 0.48 -3.80 -0.25 0.00 -0.53 0.00 0.00 54.79 50.69 1weq n ASP 25 Cb 0.19 -0.46 0.05 0.00 -0.64 0.00 0.00 41.12 40.25 1weq n ASP 25 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1weq s ALA 26 N -3.30 3.41 -0.02 2.24 0.00 -1.26 -4.98 121.76 117.84 1weq s ALA 26 Ca 0.42 -0.97 -0.25 0.00 0.00 0.00 0.00 51.96 51.16 1weq s ALA 26 Cb 0.38 -2.45 -0.19 0.00 0.00 0.00 0.00 23.12 20.86 1weq s ALA 26 CO -0.04 -0.98 1.22 -1.00 0.00 0.00 0.00 175.76 174.96 1weq h PRO 27 N -0.27 -0.07 -4.78 0.00 0.13 -1.94 -3.45 132.00 121.62 1weq h PRO 27 Ca -0.44 0.00 -0.46 0.00 -0.87 0.00 0.00 66.00 64.23 1weq h PRO 27 Cb 1.29 0.02 -0.31 0.00 0.13 0.00 0.00 31.00 32.13 1weq h PRO 27 CO 0.58 0.40 -0.80 0.42 -0.23 0.00 0.00 178.00 178.37 1weq s ILE 28 N -4.20 0.94 0.12 -3.56 -1.09 -1.22 -5.13 121.20 107.06 1weq s ILE 28 Ca -0.15 -0.45 0.06 0.00 -2.23 0.00 0.00 60.65 57.88 1weq s ILE 28 Cb 0.02 -0.82 -0.04 0.00 -1.58 0.00 0.00 42.46 40.03 1weq s ILE 28 CO 0.64 0.28 -0.01 0.00 -1.23 0.00 0.00 174.94 174.62 1weq n LEU 30 N 0.36 0.73 -4.64 0.00 4.77 -1.26 -5.01 117.00 111.95 1weq n LEU 30 Ca -0.11 -0.00 -0.46 0.00 -0.03 0.00 0.00 56.01 55.41 1weq n LEU 30 Cb 0.53 0.00 -0.04 0.00 -2.33 0.00 0.00 43.42 41.58 1weq n LEU 30 CO 0.38 0.13 1.62 0.00 -1.33 0.00 0.00 177.39 178.19 1weq n TYR 31 N -2.13 2.24 -0.18 -1.77 9.36 -1.26 -4.86 117.16 118.56 1weq n TYR 31 Ca -0.01 -0.10 -0.05 0.00 3.32 0.00 0.00 57.90 61.07 1weq n TYR 31 Cb 0.51 -2.70 -0.04 0.00 -0.63 0.00 0.00 39.34 36.48 1weq n TYR 31 CO 0.00 0.00 0.00 -1.91 0.22 0.00 0.00 176.86 175.17 1weq n GLU 32 N 7.41 -0.19 -0.08 2.98 0.00 -1.26 -0.28 120.64 129.23 1weq n GLU 32 Ca 0.25 0.91 -0.14 0.00 0.00 0.00 0.00 57.16 58.19 1weq n GLU 32 Cb 0.34 -1.35 -0.09 0.00 0.00 0.00 0.00 31.44 30.35 1weq n GLU 32 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.13 177.50 1weq h GLN 33 N 0.00 -0.45 0.00 5.31 4.15 -2.01 -3.45 115.11 118.66 1weq h GLN 33 Ca 0.07 0.03 0.00 0.00 0.77 0.00 0.00 58.65 59.52 1weq h GLN 33 Cb 0.17 0.10 0.00 0.00 0.21 0.00 0.00 27.48 27.97 1weq h GLN 33 CO -0.40 -0.30 0.00 0.41 -1.93 0.00 0.00 178.83 176.61 1weq n GLY 34 N -1.41 2.69 1.31 2.39 0.00 0.62 -5.03 105.19 105.75 1weq n GLY 34 Ca -0.04 -0.26 -0.10 0.00 0.00 0.00 0.00 46.02 45.62 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 0.00 -1.98 -0.70 1.61 1.85 -1.26 -4.71 116.66 111.47 1weq n ARG 35 Ca 0.00 -0.47 -0.07 0.00 -1.00 0.00 0.00 57.85 56.31 1weq n ARG 35 Cb 0.00 -0.72 -0.09 0.00 -1.05 0.00 0.00 32.46 30.60 1weq n ARG 35 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1weq n ASP 36 N -2.89 4.54 -4.72 2.89 8.00 -1.26 -4.75 116.55 118.36 1weq n ASP 36 Ca 0.04 -2.30 -0.39 0.00 0.71 0.00 0.00 54.79 52.86 1weq n ASP 36 Cb 0.19 -1.13 -0.05 0.00 -0.02 0.00 0.00 41.12 40.11 1weq n ASP 36 CO 0.00 0.00 0.00 -0.44 -0.39 0.00 0.00 177.20 176.37 1weq s SER 37 N 2.09 6.82 0.13 -2.24 0.01 -1.26 -4.95 113.70 114.29 1weq s SER 37 Ca 0.37 0.98 -0.10 0.00 1.31 0.00 0.00 55.95 58.51 1weq s SER 37 Cb 0.18 -2.34 0.00 0.00 0.21 0.00 0.00 66.02 64.06 1weq s SER 37 CO 0.00 -0.06 0.27 -0.36 0.41 0.00 0.00 173.24 173.51 1weq s PHE 38 N 0.74 0.17 0.33 2.43 0.40 -1.26 -4.89 117.98 115.91 1weq s PHE 38 Ca 0.31 -0.56 0.08 0.00 -0.60 0.00 0.00 56.93 56.16 1weq s PHE 38 Cb -0.16 0.02 -0.03 0.00 0.51 0.00 0.00 43.02 43.35 1weq s PHE 38 CO 0.14 -0.65 0.21 -1.83 0.70 0.00 0.00 175.22 173.79 1weq s GLU 39 N -3.89 2.55 0.33 0.44 -1.05 0.12 -4.89 118.70 112.31 1weq s GLU 39 Ca 0.09 -1.42 0.13 0.00 -0.15 0.00 0.00 54.97 53.62 1weq s GLU 39 Cb 0.03 -2.32 1.01 0.00 -0.44 0.00 0.00 34.13 32.41 1weq s GLU 39 CO -0.07 0.11 1.69 0.22 0.95 0.00 0.00 175.26 178.17 1weq h ASP 40 N 1.41 0.58 -3.80 0.83 3.58 -2.01 -3.39 116.42 113.61 1weq h ASP 40 Ca -0.44 0.17 -0.00 0.00 0.42 0.00 0.00 57.03 57.18 1weq h ASP 40 Cb 1.25 0.10 -0.23 0.00 1.72 0.00 0.00 39.33 42.17 1weq h ASP 40 CO 0.61 -0.04 0.27 -1.61 -2.88 0.00 0.00 179.24 175.59 1weq s GLU 41 N -5.71 0.73 0.00 0.28 2.02 -1.26 -4.95 118.70 109.81 1weq s GLU 41 Ca -0.10 0.76 0.00 0.00 0.02 0.00 0.00 54.97 55.64 1weq s GLU 41 Cb 0.29 0.35 0.00 0.00 0.10 0.00 0.00 34.13 34.87 1weq s GLU 41 CO 0.79 -0.11 0.00 0.41 0.02 0.00 0.00 175.26 176.37 1weq n GLY 42 N 2.28 1.36 0.42 -1.39 0.00 -1.26 -4.86 105.19 101.75 1weq n GLY 42 Ca -0.14 -1.94 0.25 0.00 0.00 0.00 0.00 46.02 44.19 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 0.33 -1.57 1.61 0.11 -2.01 0.20 114.38 113.05 1weq h ARG 43 Ca 0.00 -0.02 -0.56 0.00 0.10 0.00 0.00 59.98 59.50 1weq h ARG 43 Cb 0.00 -0.07 -0.22 0.00 1.11 0.00 0.00 29.97 30.79 1weq h ARG 43 CO 0.00 0.22 0.68 0.91 0.10 0.00 0.00 179.97 181.88 1weq n TRP 44 N -4.63 2.36 -3.75 4.08 5.03 -1.26 -2.33 117.44 116.94 1weq n TRP 44 Ca 0.27 -2.36 -0.36 0.00 3.03 0.00 0.00 57.50 58.07 1weq n TRP 44 Cb 0.96 -1.25 -0.07 0.00 -1.03 0.00 0.00 31.31 29.92 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 -2.87 3.84 -0.30 -0.99 1.70 0.69 0.14 118.95 121.17 1weq s ARG 45 Ca 0.52 -0.08 -0.28 0.00 -0.47 0.00 0.00 55.73 55.42 1weq s ARG 45 Cb 0.40 -3.30 -0.03 0.00 -0.57 0.00 0.00 34.95 31.44 1weq s ARG 45 CO -0.14 0.54 1.98 -1.17 -1.08 0.00 0.00 175.30 175.43 1weq s LEU 46 N -0.37 3.47 -0.24 -1.89 0.20 -1.26 -3.65 118.68 114.94 1weq s LEU 46 Ca 0.14 1.50 -0.08 0.00 0.69 0.00 0.00 54.13 56.38 1weq s LEU 46 Cb -0.12 -3.46 -0.03 0.00 -0.43 0.00 0.00 46.19 42.14 1weq s LEU 46 CO 0.03 -1.86 0.08 -0.63 -0.29 0.00 0.00 176.35 173.68 1weq s ILE 47 N 7.65 4.49 -0.12 6.68 1.01 0.05 -4.94 121.20 136.03 1weq s ILE 47 Ca 0.88 -0.12 -0.03 0.00 0.00 0.00 0.00 60.65 61.38 1weq s ILE 47 Cb -0.26 -3.09 -0.03 0.00 0.01 0.00 0.00 42.46 39.09 1weq s ILE 47 CO 0.34 0.35 0.00 -0.76 0.00 0.00 0.00 174.94 174.87 1weq s LEU 48 N 1.39 3.53 0.54 2.97 1.43 -1.26 -1.55 118.68 125.73 1weq s LEU 48 Ca 0.05 0.06 -0.14 0.00 -1.03 0.00 0.00 54.13 53.08 1weq s LEU 48 Cb -0.15 -1.83 -0.12 0.00 0.03 0.00 0.00 46.19 44.12 1weq s LEU 48 CO 0.04 0.29 -0.29 0.00 0.23 0.00 0.00 176.35 176.63 1weq n ALA 50 N -1.47 1.45 0.19 0.00 0.00 -0.91 -3.18 120.51 116.59 1weq n ALA 50 Ca 0.04 -0.98 -0.15 0.00 0.00 0.00 0.00 53.44 52.34 1weq n ALA 50 Cb 0.40 0.10 -0.08 0.00 0.00 0.00 0.00 19.45 19.87 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 0.20 0.00 0.00 2.02 -1.92 -3.37 112.91 109.31 1weq h THR 51 Ca -0.58 0.00 -0.27 0.00 0.77 0.00 0.00 66.41 66.33 1weq h THR 51 Cb 1.65 0.20 -0.04 0.00 -1.74 0.00 0.00 68.15 68.21 1weq h THR 51 CO -0.26 0.00 -1.96 0.00 0.37 0.00 0.00 175.52 173.67 1weq n GLY 53 N 2.40 0.63 0.68 0.00 0.00 -1.19 -5.01 105.19 102.69 1weq n GLY 53 Ca -0.31 -0.36 0.00 0.00 0.00 0.00 0.00 46.02 45.35 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 -1.31 1.31 -4.78 1.61 2.88 -1.26 -4.81 113.62 107.25 1weq n SER 54 Ca -0.01 0.00 -0.37 0.00 -1.33 0.00 0.00 58.87 57.17 1weq n SER 54 Cb 0.50 0.00 -0.06 0.00 -0.75 0.00 0.00 64.21 63.90 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 -2.00 3.69 -0.03 0.66 3.76 -1.26 -4.58 115.29 115.53 1weq s HIS 55 Ca 0.00 1.76 -0.01 0.00 -0.15 0.00 0.00 55.06 56.67 1weq s HIS 55 Cb 0.00 -2.91 0.03 0.00 1.11 0.00 0.00 32.58 30.81 1weq s HIS 55 CO 0.00 0.22 0.03 0.20 -0.85 0.00 0.00 174.74 174.34 1weq s GLY 56 N -1.62 0.21 0.25 -2.22 0.00 -1.26 -1.49 107.32 101.18 1weq s GLY 56 Ca 0.50 0.19 -0.12 0.00 0.00 0.00 0.00 44.72 45.29 1weq s GLY 56 CO 0.24 1.00 0.46 -1.08 0.00 0.00 0.00 173.10 173.72 1weq s THR 57 N 1.59 0.00 1.34 0.90 -1.32 -0.59 -2.42 115.64 115.14 1weq s THR 57 Ca -0.02 -1.45 -0.21 0.00 -1.21 0.00 0.00 61.69 58.80 1weq s THR 57 Cb -0.13 -2.24 0.34 0.00 -1.51 0.00 0.00 72.50 68.96 1weq s THR 57 CO -0.03 0.00 1.00 -1.00 -2.21 0.00 0.00 174.62 172.38 1weq s HIS 58 N -3.99 -0.20 -0.02 9.09 0.09 -1.26 -0.77 115.29 118.22 1weq s HIS 58 Ca 0.24 0.55 -0.00 0.00 -0.00 0.00 0.00 55.06 55.85 1weq s HIS 58 Cb -0.00 -3.11 -0.00 0.00 -0.00 0.00 0.00 32.58 29.46 1weq s HIS 58 CO 0.09 -4.58 -0.00 -0.09 -0.00 0.00 0.00 174.74 170.17 1weq h ARG 59 N -3.11 0.00 -0.54 1.40 1.12 -1.53 -3.29 114.38 108.43 1weq h ARG 59 Ca -0.44 0.00 -0.02 0.00 -1.11 0.00 0.00 59.98 58.41 1weq h ARG 59 Cb 1.32 0.00 -0.03 0.00 -0.01 0.00 0.00 29.97 31.26 1weq h ARG 59 CO 0.31 0.00 0.26 0.22 -3.11 0.00 0.00 179.97 177.65 1weq h ASP 60 N -0.22 0.67 -0.96 -3.80 1.82 -1.90 -2.30 116.42 109.74 1weq h ASP 60 Ca 0.00 -0.06 0.18 0.00 -0.39 0.00 0.00 57.03 56.75 1weq h ASP 60 Cb 0.01 -0.17 -0.09 0.00 0.68 0.00 0.00 39.33 39.76 1weq h ASP 60 CO 0.00 0.57 0.61 0.00 -1.61 0.00 0.00 179.24 178.81 1weq n SER 62 N -4.63 3.29 -4.09 0.00 3.41 -0.87 -3.45 113.62 107.28 1weq n SER 62 Ca 0.20 -2.50 -0.35 0.00 -0.26 0.00 0.00 58.87 55.96 1weq n SER 62 Cb 0.56 -0.61 -0.07 0.00 -0.26 0.00 0.00 64.21 63.82 1weq n SER 62 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 1weq n SER 63 N 0.01 -1.16 -3.26 4.04 3.41 0.77 -4.88 113.62 112.54 1weq n SER 63 Ca 0.18 -1.07 -0.18 0.00 -0.26 0.00 0.00 58.87 57.55 1weq n SER 63 Cb 0.86 -1.36 0.12 0.00 -0.26 0.00 0.00 64.21 63.56 1weq n SER 63 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 1weq n LEU 64 N -3.62 0.00 -4.76 1.04 4.77 -1.20 -5.07 117.00 108.16 1weq n LEU 64 Ca 0.04 -0.99 -0.22 0.00 -0.03 0.00 0.00 56.01 54.80 1weq n LEU 64 Cb 0.42 -0.59 -0.05 0.00 -2.33 0.00 0.00 43.42 40.86 1weq n LEU 64 CO 0.81 -1.04 -0.19 -0.13 -1.33 0.00 0.00 177.39 175.51 1weq s ARG 65 N -4.68 2.56 0.00 3.23 1.81 -1.26 -4.88 118.95 115.73 1weq s ARG 65 Ca 0.46 -1.35 0.14 0.00 -1.72 0.00 0.00 55.73 53.26 1weq s ARG 65 Cb -0.01 -2.33 0.66 0.00 -0.45 0.00 0.00 34.95 32.82 1weq s ARG 65 CO 0.32 0.22 1.43 -0.35 -0.68 0.00 0.00 175.30 176.24 1weq n PRO 66 N -1.16 0.09 -0.07 3.54 -0.04 -1.26 -3.39 135.00 132.71 1weq n PRO 66 Ca -0.04 0.21 -0.15 0.00 -0.04 0.00 0.00 63.50 63.48 1weq n PRO 66 Cb 0.60 -1.50 -0.06 0.00 -0.04 0.00 0.00 33.50 32.50 1weq n PRO 66 CO 0.00 0.00 0.00 -1.71 -0.04 0.00 0.00 175.50 173.75 1weq n ASN 67 N -1.41 1.56 -4.43 3.54 5.15 -1.26 -4.98 115.26 113.44 1weq n ASN 67 Ca 0.05 0.11 -0.60 0.00 -0.60 0.00 0.00 54.58 53.55 1weq n ASN 67 Cb 0.14 -0.39 -0.10 0.00 -0.53 0.00 0.00 39.78 38.90 1weq n ASN 67 CO 0.00 0.00 0.00 -1.20 1.40 0.00 0.00 177.26 177.46 1weq n SER 68 N -3.47 1.23 -0.06 1.20 7.64 -1.22 -4.82 113.62 114.12 1weq n SER 68 Ca -0.29 0.78 -0.22 0.00 1.01 0.00 0.00 58.87 60.15 1weq n SER 68 Cb 0.73 -0.98 -0.13 0.00 -1.01 0.00 0.00 64.21 62.82 1weq n SER 68 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 1weq h LYS 69 N 8.59 0.11 -5.65 1.43 3.64 -1.93 -3.44 116.57 119.32 1weq h LYS 69 Ca -0.23 -0.19 -0.66 0.00 -1.27 0.00 0.00 60.65 58.30 1weq h LYS 69 Cb 1.38 0.07 -0.07 0.00 -0.41 0.00 0.00 32.23 33.20 1weq h LYS 69 CO 1.04 1.09 -0.46 -1.59 -2.27 0.00 0.00 179.45 177.27 1weq s LYS 70 N -2.44 3.53 0.09 1.90 -2.85 -1.26 -5.08 119.74 113.63 1weq s LYS 70 Ca -0.26 -0.09 0.08 0.00 -1.00 0.00 0.00 55.97 54.71 1weq s LYS 70 Cb 0.06 -3.21 -0.03 0.00 -2.06 0.00 0.00 37.83 32.59 1weq s LYS 70 CO 0.67 0.74 -0.22 -0.46 0.10 0.00 0.00 175.35 176.18 1weq s TRP 71 N -0.94 1.86 -0.01 1.78 -0.00 -1.26 -5.03 118.94 115.33 1weq s TRP 71 Ca 0.15 -0.41 0.03 0.00 -0.00 0.00 0.00 56.10 55.88 1weq s TRP 71 Cb -0.12 -1.04 -0.03 0.00 -0.00 0.00 0.00 33.47 32.28 1weq s TRP 71 CO 0.04 0.20 -0.07 -1.21 -0.00 0.00 0.00 176.95 175.91 1weq s GLU 72 N -1.79 2.58 0.96 5.86 2.02 -1.26 -2.15 118.70 124.92 1weq s GLU 72 Ca 0.08 -0.69 -0.14 0.00 0.02 0.00 0.00 54.97 54.24 1weq s GLU 72 Cb -0.10 -2.51 0.17 0.00 0.10 0.00 0.00 34.13 31.79 1weq s GLU 72 CO 0.04 0.62 1.17 0.00 0.02 0.00 0.00 175.26 177.11 1weq h ASN 74 N -1.65 0.21 -0.89 0.00 -1.24 -1.94 0.20 115.58 110.27 1weq h ASN 74 Ca -0.48 -0.05 0.21 0.00 0.71 0.00 0.00 56.30 56.69 1weq h ASN 74 Cb 1.31 -0.05 -0.12 0.00 0.73 0.00 0.00 38.32 40.18 1weq h ASN 74 CO 0.54 0.20 0.40 -0.08 -1.29 0.00 0.00 177.43 177.20 1weq h GLU 75 N 0.20 0.42 0.04 6.67 4.57 -1.96 -2.45 114.58 122.07 1weq h GLU 75 Ca 0.06 -0.03 -0.00 0.00 -1.18 0.00 0.00 59.36 58.22 1weq h GLU 75 Cb 0.03 -0.09 0.00 0.00 -0.16 0.00 0.00 28.75 28.52 1weq h GLU 75 CO -0.01 0.28 -0.02 0.00 -1.18 0.00 0.00 179.01 178.08 1weq n LEU 77 N -4.74 2.69 -4.62 0.00 4.77 0.68 -4.99 117.00 110.80 1weq n LEU 77 Ca -0.06 0.62 -0.29 0.00 -0.03 0.00 0.00 56.01 56.24 1weq n LEU 77 Cb 0.28 -1.36 0.22 0.00 -2.33 0.00 0.00 43.42 40.23 1weq n LEU 77 CO 0.22 -2.37 0.63 -2.16 -1.33 0.00 0.00 177.39 172.37 1weq s PRO 78 N -3.29 -0.66 0.35 3.23 0.04 -1.26 -4.84 135.00 128.56 1weq s PRO 78 Ca 0.70 0.13 -0.16 0.00 0.04 0.00 0.00 61.00 61.72 1weq s PRO 78 Cb -0.33 -1.64 0.04 0.00 0.04 0.00 0.00 34.50 32.61 1weq s PRO 78 CO 0.53 -3.38 0.74 0.00 0.04 0.00 0.00 177.00 174.94 1weq s ALA 79 N -2.99 -0.73 -0.35 8.56 0.00 -1.26 -5.04 121.76 119.95 1weq s ALA 79 Ca 0.69 -0.71 -0.24 0.00 0.00 0.00 0.00 51.96 51.70 1weq s ALA 79 Cb -0.13 0.76 0.01 0.00 0.00 0.00 0.00 23.12 23.76 1weq s ALA 79 CO 0.57 -0.98 0.83 -1.54 0.00 0.00 0.00 175.76 174.64 1weq s SER 80 N -3.05 6.63 0.00 0.00 1.04 -1.26 -4.89 113.70 112.17 1weq s SER 80 Ca 0.16 0.52 0.00 0.00 0.48 0.00 0.00 55.95 57.10 1weq s SER 80 Cb -0.05 -2.42 0.00 0.00 0.10 0.00 0.00 66.02 63.65 1weq s SER 80 CO 0.11 -0.74 0.00 0.61 0.98 0.00 0.00 173.24 174.20 1weq n GLY 81 N 4.38 0.73 3.68 7.32 0.00 -1.26 -4.99 105.19 115.05 1weq n GLY 81 Ca 0.05 -2.21 -0.42 0.00 0.00 0.00 0.00 46.02 43.43 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 -1.07 4.26 -0.22 1.61 0.04 -1.26 -4.93 135.00 133.43 1weq s PRO 82 Ca 0.00 2.02 -0.12 0.00 0.04 0.00 0.00 61.00 62.93 1weq s PRO 82 Cb 0.00 -3.63 -0.18 0.00 0.04 0.00 0.00 34.50 30.74 1weq s PRO 82 CO 0.00 -0.63 -0.02 0.45 0.04 0.00 0.00 177.00 176.84 1weq n SER 83 N 5.64 1.96 -4.68 6.66 2.88 -1.26 -4.91 113.62 119.91 1weq n SER 83 Ca 0.14 0.26 -0.43 0.00 -1.33 0.00 0.00 58.87 57.51 1weq n SER 83 Cb 0.43 -0.81 -0.03 0.00 -0.75 0.00 0.00 64.21 63.05 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 -4.00 4.02 0.00 -3.46 7.64 -1.26 -5.10 113.62 111.46 1weq n SER 84 Ca -0.42 0.96 0.00 0.00 1.01 0.00 0.00 58.87 60.42 1weq n SER 84 Cb 0.87 -1.53 0.00 0.00 -1.01 0.00 0.00 64.21 62.54 1weq n SER 84 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64