#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 -0.46 -0.14 1.61 0.15 -1.26 -5.18 113.70 108.43 1weq s SER 2 Ca 0.00 0.68 -0.16 0.00 0.70 0.00 0.00 55.95 57.17 1weq s SER 2 Cb 0.00 0.62 0.04 0.00 -1.71 0.00 0.00 66.02 64.97 1weq s SER 2 CO 0.00 -0.30 0.43 -0.55 1.20 0.00 0.00 173.24 174.02 1weq s SER 3 N -0.53 -0.43 0.34 5.45 0.15 -1.26 -5.18 113.70 112.25 1weq s SER 3 Ca -0.01 0.76 0.06 0.00 0.70 0.00 0.00 55.95 57.46 1weq s SER 3 Cb -0.02 0.79 -0.02 0.00 -1.71 0.00 0.00 66.02 65.06 1weq s SER 3 CO -0.00 -0.21 0.32 -0.83 1.20 0.00 0.00 173.24 173.72 1weq s GLY 4 N -0.04 2.22 0.14 9.45 0.00 -1.26 -5.18 107.32 112.65 1weq s GLY 4 Ca -0.02 -1.99 -0.24 0.00 0.00 0.00 0.00 44.72 42.46 1weq s GLY 4 CO 0.01 -1.39 1.06 -0.45 0.00 0.00 0.00 173.10 172.34 1weq s SER 5 N -3.36 -0.05 0.36 1.64 0.15 -1.26 -5.19 113.70 105.99 1weq s SER 5 Ca 0.39 -0.52 -0.17 0.00 0.70 0.00 0.00 55.95 56.35 1weq s SER 5 Cb 0.02 0.44 0.05 0.00 -1.71 0.00 0.00 66.02 64.82 1weq s SER 5 CO 0.27 -0.85 0.78 -0.55 1.20 0.00 0.00 173.24 174.09 1weq s SER 6 N -3.26 -0.05 0.14 5.45 0.15 -1.26 -5.19 113.70 109.67 1weq s SER 6 Ca 0.19 -1.03 -0.24 0.00 0.70 0.00 0.00 55.95 55.57 1weq s SER 6 Cb -0.01 0.82 0.08 0.00 -1.71 0.00 0.00 66.02 65.19 1weq s SER 6 CO 0.03 -1.61 1.06 -0.83 1.20 0.00 0.00 173.24 173.10 1weq s GLY 7 N -3.05 -0.08 0.36 9.45 0.00 -1.26 -5.15 107.32 107.60 1weq s GLY 7 Ca 0.15 -0.04 0.05 0.00 0.00 0.00 0.00 44.72 44.87 1weq s GLY 7 CO 0.10 1.57 0.05 -1.83 0.00 0.00 0.00 173.10 172.99 1weq s GLU 8 N -2.54 1.79 -0.11 2.90 1.03 -1.26 -5.15 118.70 115.36 1weq s GLU 8 Ca 0.18 -2.01 -0.02 0.00 0.03 0.00 0.00 54.97 53.15 1weq s GLU 8 Cb -0.01 -1.11 -0.03 0.00 -0.80 0.00 0.00 34.13 32.18 1weq s GLU 8 CO 0.03 -0.17 -0.02 -0.51 -1.33 0.00 0.00 175.26 173.25 1weq s LEU 9 N -3.58 3.42 -0.09 1.83 1.43 -1.26 -5.10 118.68 115.32 1weq s LEU 9 Ca 0.34 0.03 -0.01 0.00 -1.03 0.00 0.00 54.13 53.45 1weq s LEU 9 Cb 0.08 -1.79 0.03 0.00 0.03 0.00 0.00 46.19 44.54 1weq s LEU 9 CO 0.16 0.30 -0.00 -1.61 0.23 0.00 0.00 176.35 175.42 1weq s GLU 10 N -0.42 0.74 0.70 1.70 0.41 -1.26 -5.14 118.70 115.43 1weq s GLU 10 Ca 0.07 -0.00 -0.13 0.00 -0.41 0.00 0.00 54.97 54.49 1weq s GLU 10 Cb -0.12 -1.19 0.02 0.00 -1.78 0.00 0.00 34.13 31.06 1weq s GLU 10 CO 0.02 -0.34 1.10 -1.25 -0.49 0.00 0.00 175.26 174.31 1weq s PRO 11 N 1.92 2.60 -1.17 0.39 0.04 -1.26 -4.05 135.00 133.48 1weq s PRO 11 Ca 0.04 1.31 -0.02 0.00 0.04 0.00 0.00 61.00 62.37 1weq s PRO 11 Cb -0.13 -1.93 -0.02 0.00 0.04 0.00 0.00 34.50 32.46 1weq s PRO 11 CO -0.06 -1.40 0.95 0.41 0.04 0.00 0.00 177.00 176.95 1weq n GLY 12 N -0.78 -0.58 2.26 0.56 0.00 -1.26 -4.93 105.19 100.47 1weq n GLY 12 Ca 0.10 0.24 -0.31 0.00 0.00 0.00 0.00 46.02 46.05 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 -3.90 5.82 -3.83 4.61 0.00 -1.26 -4.94 120.51 117.01 1weq n ALA 13 Ca -0.23 -3.68 -0.34 0.00 0.00 0.00 0.00 53.44 49.20 1weq n ALA 13 Cb 0.66 -1.20 -0.15 0.00 0.00 0.00 0.00 19.45 18.76 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 -3.75 3.11 0.08 0.00 0.40 -1.26 -5.09 117.98 111.47 1weq s PHE 14 Ca 0.58 -1.78 -0.22 0.00 -0.60 0.00 0.00 56.93 54.91 1weq s PHE 14 Cb 0.46 -2.02 0.05 0.00 0.51 0.00 0.00 43.02 42.02 1weq s PHE 14 CO -0.03 -0.78 0.53 0.45 0.70 0.00 0.00 175.22 176.08 1weq s SER 15 N 1.26 -0.45 0.36 1.36 0.15 -1.26 -5.19 113.70 109.94 1weq s SER 15 Ca -0.02 0.08 0.04 0.00 0.70 0.00 0.00 55.95 56.75 1weq s SER 15 Cb -0.17 0.51 -0.03 0.00 -1.71 0.00 0.00 66.02 64.62 1weq s SER 15 CO -0.05 -0.79 0.14 -1.83 1.20 0.00 0.00 173.24 171.91 1weq s GLU 16 N -2.89 1.77 -0.16 5.44 -1.05 -1.26 -5.15 118.70 115.40 1weq s GLU 16 Ca -0.03 -2.04 0.02 0.00 -0.15 0.00 0.00 54.97 52.76 1weq s GLU 16 Cb -0.00 -0.41 0.01 0.00 -0.44 0.00 0.00 34.13 33.29 1weq s GLU 16 CO -0.05 -0.44 -0.20 -0.51 0.95 0.00 0.00 175.26 175.00 1weq s LEU 17 N -3.50 2.15 0.24 1.83 1.43 -1.26 -5.02 118.68 114.55 1weq s LEU 17 Ca 0.30 -0.62 -0.16 0.00 -1.03 0.00 0.00 54.13 52.63 1weq s LEU 17 Cb 0.04 -1.47 0.27 0.00 0.03 0.00 0.00 46.19 45.06 1weq s LEU 17 CO 0.16 0.04 1.55 0.00 0.23 0.00 0.00 176.35 178.33 1weq n TYR 18 N 4.33 0.08 -0.70 0.29 9.36 -1.26 -4.50 117.16 124.75 1weq n TYR 18 Ca -0.20 1.23 -0.32 0.00 3.32 0.00 0.00 57.90 61.92 1weq n TYR 18 Cb 0.51 -0.90 0.16 0.00 -0.63 0.00 0.00 39.34 38.47 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 -5.49 -1.13 -2.83 2.98 3.00 -1.26 -4.93 117.38 107.72 1weq n GLN 19 Ca 0.11 -0.30 -0.40 0.00 -0.01 0.00 0.00 57.00 56.40 1weq n GLN 19 Cb 0.41 -1.82 -0.05 0.00 0.00 0.00 0.00 30.24 28.79 1weq n GLN 19 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.06 177.56 1weq s ARG 20 N -3.63 4.68 0.03 -1.09 6.06 -1.26 -5.03 118.95 118.71 1weq s ARG 20 Ca 0.58 1.34 -0.30 0.00 -2.50 0.00 0.00 55.73 54.85 1weq s ARG 20 Cb -0.17 -3.33 -0.04 0.00 0.06 0.00 0.00 34.95 31.47 1weq s ARG 20 CO 0.66 0.36 0.95 -0.47 -2.50 0.00 0.00 175.30 174.31 1weq s TYR 21 N -0.49 3.71 -0.25 5.12 6.14 -1.26 -5.03 117.35 125.28 1weq s TYR 21 Ca 0.42 1.70 -0.03 0.00 0.64 0.00 0.00 57.07 59.80 1weq s TYR 21 Cb -0.23 -3.07 0.14 0.00 0.42 0.00 0.00 41.96 39.21 1weq s TYR 21 CO 0.28 0.07 0.44 -0.98 0.64 0.00 0.00 175.55 176.01 1weq s ARG 22 N 0.65 0.40 -0.26 4.97 1.70 -1.26 -4.77 118.95 120.39 1weq s ARG 22 Ca 0.49 0.71 -0.02 0.00 -0.47 0.00 0.00 55.73 56.44 1weq s ARG 22 Cb -0.22 -0.13 0.15 0.00 -0.57 0.00 0.00 34.95 34.18 1weq s ARG 22 CO 0.28 -0.59 0.42 -1.58 -1.08 0.00 0.00 175.30 172.75 1weq s HIS 23 N 2.63 -0.98 -0.33 5.89 2.46 -1.09 -4.78 115.29 119.09 1weq s HIS 23 Ca 0.13 0.99 -0.35 0.00 0.47 0.00 0.00 55.06 56.31 1weq s HIS 23 Cb -0.15 0.12 -0.11 0.00 -0.13 0.00 0.00 32.58 32.32 1weq s HIS 23 CO -0.17 -0.76 2.18 0.00 -2.47 0.00 0.00 174.74 173.53 1weq n ASP 25 N 9.93 1.57 -4.91 0.00 8.00 -1.25 -5.01 116.55 124.89 1weq n ASP 25 Ca 0.40 -3.36 -0.27 0.00 0.71 0.00 0.00 54.79 52.26 1weq n ASP 25 Cb 0.25 -0.46 0.06 0.00 -0.02 0.00 0.00 41.12 40.95 1weq n ASP 25 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1weq s ALA 26 N -2.35 3.04 -0.01 2.24 0.00 -1.26 -5.00 121.76 118.43 1weq s ALA 26 Ca 0.37 -0.73 -0.25 0.00 0.00 0.00 0.00 51.96 51.35 1weq s ALA 26 Cb 0.38 -2.74 -0.19 0.00 0.00 0.00 0.00 23.12 20.56 1weq s ALA 26 CO -0.10 -1.24 1.28 -1.00 0.00 0.00 0.00 175.76 174.70 1weq h PRO 27 N -0.61 0.05 -5.10 0.00 0.13 -1.93 -3.45 132.00 121.09 1weq h PRO 27 Ca -0.45 -0.03 -0.51 0.00 -0.87 0.00 0.00 66.00 64.15 1weq h PRO 27 Cb 1.30 0.00 -0.31 0.00 0.13 0.00 0.00 31.00 32.12 1weq h PRO 27 CO 0.62 0.53 -0.82 0.42 -0.23 0.00 0.00 178.00 178.52 1weq s ILE 28 N -4.26 1.17 -0.07 -3.56 -1.09 -1.21 -5.13 121.20 107.06 1weq s ILE 28 Ca -0.16 -0.59 0.05 0.00 -2.23 0.00 0.00 60.65 57.73 1weq s ILE 28 Cb 0.02 -1.01 -0.01 0.00 -1.58 0.00 0.00 42.46 39.88 1weq s ILE 28 CO 0.69 0.34 -0.24 0.00 -1.23 0.00 0.00 174.94 174.50 1weq n LEU 30 N 3.06 0.38 -4.60 0.00 4.77 -1.26 -4.94 117.00 114.41 1weq n LEU 30 Ca -0.18 -0.02 -0.47 0.00 -0.03 0.00 0.00 56.01 55.32 1weq n LEU 30 Cb 0.52 0.27 -0.05 0.00 -2.33 0.00 0.00 43.42 41.84 1weq n LEU 30 CO 0.26 0.48 1.69 0.00 -1.33 0.00 0.00 177.39 178.49 1weq n TYR 31 N -2.70 2.08 -0.32 -1.77 9.36 -1.26 -4.83 117.16 117.71 1weq n TYR 31 Ca -0.29 -0.03 0.07 0.00 3.32 0.00 0.00 57.90 60.97 1weq n TYR 31 Cb 1.04 -2.67 0.16 0.00 -0.63 0.00 0.00 39.34 37.24 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 11.92 0.01 -0.86 2.98 3.07 -2.03 0.66 114.58 130.33 1weq h GLU 32 Ca -0.42 -0.00 -0.02 0.00 -0.50 0.00 0.00 59.36 58.42 1weq h GLU 32 Cb 1.27 -0.00 -0.04 0.00 -0.84 0.00 0.00 28.75 29.14 1weq h GLU 32 CO 0.97 0.01 0.45 1.96 -1.40 0.00 0.00 179.01 180.99 1weq h GLN 33 N 0.02 1.22 -4.79 2.33 7.50 -2.01 -3.45 115.11 115.93 1weq h GLN 33 Ca 0.47 -0.16 -0.26 0.00 0.50 0.00 0.00 58.65 59.19 1weq h GLN 33 Cb 0.79 -0.23 -0.05 0.00 0.05 0.00 0.00 27.48 28.04 1weq h GLN 33 CO -0.90 0.91 -0.37 0.41 -1.50 0.00 0.00 178.83 177.39 1weq n GLY 34 N -1.07 -0.49 1.44 3.46 0.00 0.23 -4.92 105.19 103.83 1weq n GLY 34 Ca 0.09 0.04 -0.10 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 -3.15 1.21 -0.67 1.61 1.85 -1.26 -4.93 116.66 111.33 1weq n ARG 35 Ca -0.06 -1.31 -0.06 0.00 -1.00 0.00 0.00 57.85 55.42 1weq n ARG 35 Cb 0.56 0.16 -0.09 0.00 -1.05 0.00 0.00 32.46 32.04 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 -1.87 4.37 -4.31 2.89 9.92 -1.26 -4.70 116.55 121.58 1weq n ASP 36 Ca -0.01 -2.25 -0.33 0.00 -0.53 0.00 0.00 54.79 51.66 1weq n ASP 36 Cb 0.24 -1.08 -0.15 0.00 -0.64 0.00 0.00 41.12 39.49 1weq n ASP 36 CO 0.00 0.00 0.00 -0.55 0.13 0.00 0.00 177.20 176.78 1weq s SER 37 N 2.11 3.84 0.28 -2.24 0.15 -1.26 -4.97 113.70 111.61 1weq s SER 37 Ca 0.34 -0.41 -0.04 0.00 0.70 0.00 0.00 55.95 56.54 1weq s SER 37 Cb 0.16 -1.59 -0.01 0.00 -1.71 0.00 0.00 66.02 62.87 1weq s SER 37 CO 0.00 0.11 0.37 -0.36 1.20 0.00 0.00 173.24 174.57 1weq s PHE 38 N 0.65 0.96 0.30 3.44 0.40 -1.26 -4.94 117.98 117.53 1weq s PHE 38 Ca -0.07 -1.19 0.11 0.00 -0.60 0.00 0.00 56.93 55.17 1weq s PHE 38 Cb -0.16 -0.19 -0.05 0.00 0.51 0.00 0.00 43.02 43.13 1weq s PHE 38 CO 0.02 -0.95 -0.15 -2.00 0.70 0.00 0.00 175.22 172.85 1weq s GLU 39 N -3.63 1.78 0.33 0.44 2.12 0.16 -4.85 118.70 115.05 1weq s GLU 39 Ca 0.31 -1.79 0.10 0.00 0.36 0.00 0.00 54.97 53.96 1weq s GLU 39 Cb 0.02 -1.79 0.98 0.00 0.26 0.00 0.00 34.13 33.60 1weq s GLU 39 CO 0.16 0.27 1.60 0.22 -0.54 0.00 0.00 175.26 176.97 1weq h ASP 40 N 2.15 0.02 -5.01 -1.70 1.82 -1.99 -3.31 116.42 108.41 1weq h ASP 40 Ca -0.41 0.24 0.04 0.00 -0.39 0.00 0.00 57.03 56.52 1weq h ASP 40 Cb 1.26 0.32 -0.07 0.00 0.68 0.00 0.00 39.33 41.52 1weq h ASP 40 CO 0.63 -0.31 0.21 -1.61 -1.61 0.00 0.00 179.24 176.55 1weq s GLU 41 N -5.79 1.65 0.00 0.28 2.02 -1.26 -4.82 118.70 110.78 1weq s GLU 41 Ca -0.11 -0.87 0.00 0.00 0.02 0.00 0.00 54.97 54.01 1weq s GLU 41 Cb 0.30 0.60 0.00 0.00 0.10 0.00 0.00 34.13 35.13 1weq s GLU 41 CO 0.78 -0.75 0.00 0.41 0.02 0.00 0.00 175.26 175.72 1weq n GLY 42 N -0.43 0.37 0.12 -1.39 0.00 -1.26 -4.61 105.19 97.99 1weq n GLY 42 Ca -0.07 -2.13 -0.13 0.00 0.00 0.00 0.00 46.02 43.69 1weq n GLY 42 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1weq h ARG 43 N 0.00 0.28 -1.42 1.61 3.08 -2.01 -3.29 114.38 112.63 1weq h ARG 43 Ca 0.00 -0.37 -0.69 0.00 0.07 0.00 0.00 59.98 58.99 1weq h ARG 43 Cb 0.00 0.12 -0.31 0.00 0.08 0.00 0.00 29.97 29.86 1weq h ARG 43 CO 0.00 1.10 0.62 0.91 -1.07 0.00 0.00 179.97 181.53 1weq n TRP 44 N -3.62 3.11 -3.55 3.04 5.03 -1.26 -2.38 117.44 117.80 1weq n TRP 44 Ca -0.06 -2.68 -0.37 0.00 3.03 0.00 0.00 57.50 57.42 1weq n TRP 44 Cb 0.91 -1.10 -0.07 0.00 -1.03 0.00 0.00 31.31 30.02 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 -3.88 4.14 -0.28 -0.99 1.70 -1.24 0.37 118.95 118.78 1weq s ARG 45 Ca 0.57 0.13 -0.28 0.00 -0.47 0.00 0.00 55.73 55.68 1weq s ARG 45 Cb 0.46 -3.38 -0.04 0.00 -0.57 0.00 0.00 34.95 31.42 1weq s ARG 45 CO -0.18 0.34 2.11 -1.17 -1.08 0.00 0.00 175.30 175.32 1weq s LEU 46 N 0.13 3.45 -0.23 -1.89 2.96 -1.24 -3.54 118.68 118.31 1weq s LEU 46 Ca 0.18 1.64 -0.07 0.00 -0.22 0.00 0.00 54.13 55.65 1weq s LEU 46 Cb -0.13 -3.42 -0.03 0.00 0.50 0.00 0.00 46.19 43.10 1weq s LEU 46 CO 0.05 -1.97 0.07 -0.63 -1.32 0.00 0.00 176.35 172.55 1weq s ILE 47 N 8.25 4.43 -0.08 6.68 1.01 -0.12 -4.95 121.20 136.42 1weq s ILE 47 Ca 0.94 -0.14 -0.08 0.00 0.00 0.00 0.00 60.65 61.38 1weq s ILE 47 Cb -0.29 -3.05 -0.04 0.00 0.01 0.00 0.00 42.46 39.09 1weq s ILE 47 CO 0.34 0.37 0.20 -0.76 0.00 0.00 0.00 174.94 175.08 1weq s LEU 48 N 1.28 4.40 0.79 2.97 1.43 -1.26 -2.16 118.68 126.13 1weq s LEU 48 Ca 0.05 0.54 -0.16 0.00 -1.03 0.00 0.00 54.13 53.52 1weq s LEU 48 Cb -0.15 -2.27 -0.09 0.00 0.03 0.00 0.00 46.19 43.72 1weq s LEU 48 CO 0.03 0.37 -0.05 0.00 0.23 0.00 0.00 176.35 176.93 1weq n ALA 50 N -2.37 1.09 -0.19 0.00 0.00 -0.22 -3.31 120.51 115.51 1weq n ALA 50 Ca 0.05 -0.95 0.00 0.00 0.00 0.00 0.00 53.44 52.54 1weq n ALA 50 Cb 0.52 -0.03 0.00 0.00 0.00 0.00 0.00 19.45 19.94 1weq n ALA 50 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 1weq n THR 51 N -4.30 0.00 -0.01 0.00 -1.04 -1.26 -4.15 114.28 103.51 1weq n THR 51 Ca -0.48 1.40 -0.21 0.00 -2.04 0.00 0.00 64.05 62.72 1weq n THR 51 Cb 0.83 -2.22 -0.14 0.00 -1.82 0.00 0.00 70.33 66.98 1weq n THR 51 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1weq n GLY 53 N 1.95 0.27 0.50 0.00 0.00 -1.21 -5.00 105.19 101.70 1weq n GLY 53 Ca -0.33 -0.28 0.00 0.00 0.00 0.00 0.00 46.02 45.41 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 -1.61 2.01 -4.70 1.61 2.88 -1.26 -4.77 113.62 107.78 1weq n SER 54 Ca -0.06 0.00 -0.30 0.00 -1.33 0.00 0.00 58.87 57.18 1weq n SER 54 Cb 0.54 0.00 0.15 0.00 -0.75 0.00 0.00 64.21 64.15 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 -1.98 2.20 -0.26 0.66 3.76 -1.26 -4.85 115.29 113.55 1weq s HIS 55 Ca 0.00 1.26 -0.07 0.00 -0.15 0.00 0.00 55.06 56.10 1weq s HIS 55 Cb 0.00 -3.17 0.13 0.00 1.11 0.00 0.00 32.58 30.64 1weq s HIS 55 CO 0.00 -2.55 0.54 0.20 -0.85 0.00 0.00 174.74 172.08 1weq s GLY 56 N -3.33 -0.63 0.20 -2.22 0.00 -1.26 -2.93 107.32 97.16 1weq s GLY 56 Ca 0.64 1.87 -0.08 0.00 0.00 0.00 0.00 44.72 47.15 1weq s GLY 56 CO 0.58 2.87 0.31 -1.08 0.00 0.00 0.00 173.10 175.77 1weq s THR 57 N 2.77 0.03 1.31 0.90 -1.32 -0.92 -2.40 115.64 116.01 1weq s THR 57 Ca 0.01 -1.57 -0.21 0.00 -1.21 0.00 0.00 61.69 58.72 1weq s THR 57 Cb -0.13 -2.15 0.33 0.00 -1.51 0.00 0.00 72.50 69.04 1weq s THR 57 CO -0.17 -0.12 1.01 -1.00 -2.21 0.00 0.00 174.62 172.13 1weq s HIS 58 N -4.04 -0.01 -0.01 9.09 0.09 -1.26 -0.95 115.29 118.20 1weq s HIS 58 Ca 0.25 0.58 -0.00 0.00 -0.00 0.00 0.00 55.06 55.89 1weq s HIS 58 Cb 0.03 -3.15 -0.00 0.00 -0.00 0.00 0.00 32.58 29.46 1weq s HIS 58 CO 0.06 -4.44 -0.00 -0.09 -0.00 0.00 0.00 174.74 170.27 1weq h ARG 59 N -3.01 0.00 -0.09 1.40 1.12 -1.52 -3.26 114.38 109.01 1weq h ARG 59 Ca -0.45 0.00 0.01 0.00 -1.11 0.00 0.00 59.98 58.43 1weq h ARG 59 Cb 1.32 0.00 -0.00 0.00 -0.01 0.00 0.00 29.97 31.28 1weq h ARG 59 CO 0.32 0.00 0.06 -0.44 -3.11 0.00 0.00 179.97 176.81 1weq h ASP 60 N -0.12 0.05 -0.55 -3.80 3.32 -1.88 -1.44 116.42 111.99 1weq h ASP 60 Ca 0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 57.03 57.05 1weq h ASP 60 Cb 0.01 -0.01 -0.03 0.00 0.22 0.00 0.00 39.33 39.52 1weq h ASP 60 CO 0.00 0.04 0.35 0.00 -1.72 0.00 0.00 179.24 177.90 1weq n SER 62 N -4.43 2.48 -4.39 0.00 2.88 -0.54 -3.34 113.62 106.27 1weq n SER 62 Ca 0.05 -2.23 -0.36 0.00 -1.33 0.00 0.00 58.87 55.00 1weq n SER 62 Cb 0.06 -0.55 -0.08 0.00 -0.75 0.00 0.00 64.21 62.90 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 0.16 -0.70 -3.50 -3.46 3.41 -0.42 -4.92 113.62 104.18 1weq n SER 63 Ca 0.08 -1.23 -0.15 0.00 -0.26 0.00 0.00 58.87 57.31 1weq n SER 63 Cb 0.56 -1.77 0.09 0.00 -0.26 0.00 0.00 64.21 62.83 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 -4.33 0.00 -4.71 1.04 4.77 -1.23 -5.08 117.00 107.47 1weq n LEU 64 Ca -0.10 -1.23 -0.23 0.00 -0.03 0.00 0.00 56.01 54.43 1weq n LEU 64 Cb 0.57 -0.46 -0.06 0.00 -2.33 0.00 0.00 43.42 41.14 1weq n LEU 64 CO 0.90 -0.88 -0.25 -0.13 -1.33 0.00 0.00 177.39 175.70 1weq s ARG 65 N -4.27 2.46 0.18 3.23 3.00 -1.26 -4.89 118.95 117.40 1weq s ARG 65 Ca 0.43 -1.37 0.21 0.00 0.00 0.00 0.00 55.73 55.00 1weq s ARG 65 Cb -0.02 -2.26 0.87 0.00 0.00 0.00 0.00 34.95 33.54 1weq s ARG 65 CO 0.29 0.30 1.63 -0.35 0.00 0.00 0.00 175.30 177.17 1weq n PRO 66 N -1.03 0.13 -1.34 3.54 -0.04 -1.26 -2.63 135.00 132.37 1weq n PRO 66 Ca -0.06 0.37 -0.13 0.00 -0.04 0.00 0.00 63.50 63.64 1weq n PRO 66 Cb 0.59 -1.76 0.11 0.00 -0.04 0.00 0.00 33.50 32.41 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 -2.01 3.82 -4.84 3.54 6.94 -1.26 -5.03 115.26 116.42 1weq n ASN 67 Ca 0.02 -3.81 -0.38 0.00 -0.02 0.00 0.00 54.58 50.40 1weq n ASN 67 Cb 0.21 -0.51 -0.06 0.00 -2.36 0.00 0.00 39.78 37.06 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 -3.12 6.82 -0.16 0.53 0.15 -1.08 -5.02 113.70 111.82 1weq s SER 68 Ca 0.48 0.98 -0.13 0.00 0.70 0.00 0.00 55.95 57.98 1weq s SER 68 Cb 0.41 -2.26 -0.08 0.00 -1.71 0.00 0.00 66.02 62.38 1weq s SER 68 CO -0.00 0.31 -0.06 0.29 1.20 0.00 0.00 173.24 174.98 1weq n LYS 69 N 1.74 0.48 -4.09 5.44 5.02 -1.26 -5.03 118.16 120.47 1weq n LYS 69 Ca -0.13 0.55 -0.07 0.00 -2.02 0.00 0.00 58.31 56.63 1weq n LYS 69 Cb 0.52 -1.71 -0.10 0.00 -0.02 0.00 0.00 35.03 33.72 1weq n LYS 69 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 1weq s LYS 70 N -2.27 0.62 0.11 1.97 1.02 -1.26 -5.17 119.74 114.76 1weq s LYS 70 Ca -0.19 -1.21 0.08 0.00 0.02 0.00 0.00 55.97 54.67 1weq s LYS 70 Cb 0.03 0.17 -0.04 0.00 -0.52 0.00 0.00 37.83 37.47 1weq s LYS 70 CO 0.33 -0.10 -0.20 -0.46 -0.92 0.00 0.00 175.35 174.00 1weq s TRP 71 N -3.82 1.76 0.27 3.18 -0.00 -1.26 -5.01 118.94 114.07 1weq s TRP 71 Ca 0.07 -0.43 0.11 0.00 -0.00 0.00 0.00 56.10 55.85 1weq s TRP 71 Cb 0.07 -0.95 -0.05 0.00 -0.00 0.00 0.00 33.47 32.54 1weq s TRP 71 CO -0.09 0.22 -0.19 -1.21 -0.00 0.00 0.00 176.95 175.68 1weq s GLU 72 N -2.07 1.64 0.73 5.86 8.01 -1.26 -1.05 118.70 130.56 1weq s GLU 72 Ca 0.08 -1.76 -0.06 0.00 0.01 0.00 0.00 54.97 53.24 1weq s GLU 72 Cb -0.09 -1.68 0.09 0.00 -4.31 0.00 0.00 34.13 28.13 1weq s GLU 72 CO 0.05 0.30 1.03 0.00 0.01 0.00 0.00 175.26 176.65 1weq h ASN 74 N -0.66 -0.80 -0.77 0.00 -0.73 -1.94 0.21 115.58 110.88 1weq h ASN 74 Ca -0.43 0.03 0.27 0.00 1.87 0.00 0.00 56.30 58.04 1weq h ASN 74 Cb 1.29 0.21 -0.14 0.00 0.27 0.00 0.00 38.32 39.95 1weq h ASN 74 CO 0.53 -0.53 0.22 -0.62 -0.37 0.00 0.00 177.43 176.66 1weq n GLU 75 N -4.82 -0.05 -0.03 6.67 1.02 -1.26 -0.46 120.64 121.70 1weq n GLU 75 Ca -0.12 1.10 -0.04 0.00 -0.02 0.00 0.00 57.16 58.08 1weq n GLU 75 Cb 0.37 -1.86 -0.04 0.00 -0.02 0.00 0.00 31.44 29.89 1weq n GLU 75 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1weq n LEU 77 N -4.78 -4.79 0.00 0.00 4.77 0.71 -4.71 117.00 108.20 1weq n LEU 77 Ca -0.03 0.29 0.03 0.00 -0.03 0.00 0.00 56.01 56.26 1weq n LEU 77 Cb 0.14 -0.70 0.17 0.00 -2.33 0.00 0.00 43.42 40.69 1weq n LEU 77 CO 0.10 -5.09 0.40 -0.81 -1.33 0.00 0.00 177.39 170.66 1weq n PRO 78 N 1.98 0.49 -3.08 3.23 -0.04 -1.26 -4.76 135.00 131.56 1weq n PRO 78 Ca 0.01 0.00 -0.39 0.00 -0.04 0.00 0.00 63.50 63.08 1weq n PRO 78 Cb 0.48 -1.18 -0.06 0.00 -0.04 0.00 0.00 33.50 32.70 1weq n PRO 78 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1weq s ALA 79 N -2.00 3.48 -0.27 0.55 0.00 -1.26 -4.97 121.76 117.29 1weq s ALA 79 Ca 0.08 0.24 -0.40 0.00 0.00 0.00 0.00 51.96 51.88 1weq s ALA 79 Cb 0.04 -2.85 -0.15 0.00 0.00 0.00 0.00 23.12 20.16 1weq s ALA 79 CO 0.07 0.33 1.75 -1.13 0.00 0.00 0.00 175.76 176.77 1weq n SER 80 N 1.47 2.43 -4.60 0.00 3.41 -1.26 -4.77 113.62 110.30 1weq n SER 80 Ca -0.06 1.07 -0.40 0.00 -0.26 0.00 0.00 58.87 59.22 1weq n SER 80 Cb 0.50 -1.15 -0.08 0.00 -0.26 0.00 0.00 64.21 63.21 1weq n SER 80 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 1weq s GLY 81 N 3.56 1.86 -0.24 5.00 0.00 -1.26 -4.96 107.32 111.29 1weq s GLY 81 Ca 0.98 -0.77 -0.29 0.00 0.00 0.00 0.00 44.72 44.64 1weq s GLY 81 CO 0.65 1.10 1.62 2.56 0.00 0.00 0.00 173.10 179.03 1weq s PRO 82 N 2.18 3.75 0.39 2.90 0.04 -1.26 -5.01 135.00 138.00 1weq s PRO 82 Ca 0.17 1.61 0.08 0.00 0.04 0.00 0.00 61.00 62.90 1weq s PRO 82 Cb -0.16 -4.05 -0.01 0.00 0.04 0.00 0.00 34.50 30.33 1weq s PRO 82 CO 0.10 -1.35 0.47 -1.54 0.04 0.00 0.00 177.00 174.71 1weq s SER 83 N 4.38 5.50 -0.63 6.66 1.04 -1.26 -5.08 113.70 124.31 1weq s SER 83 Ca 0.72 -0.48 0.05 0.00 0.48 0.00 0.00 55.95 56.71 1weq s SER 83 Cb -0.24 -0.77 0.16 0.00 0.10 0.00 0.00 66.02 65.26 1weq s SER 83 CO 0.30 -0.62 0.42 -0.55 0.98 0.00 0.00 173.24 173.76 1weq s SER 84 N -4.22 4.39 0.00 7.02 0.15 -1.26 -5.31 113.70 114.48 1weq s SER 84 Ca 0.50 -3.55 0.00 0.00 0.70 0.00 0.00 55.95 53.60 1weq s SER 84 Cb -0.08 -1.51 0.00 0.00 -1.71 0.00 0.00 66.02 62.73 1weq s SER 84 CO 0.30 -0.13 0.00 0.61 1.20 0.00 0.00 173.24 175.22