#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 1.57 0.28 1.61 0.01 -1.26 -5.18 113.70 110.73 1weq s SER 2 Ca 0.00 -1.70 0.03 0.00 1.31 0.00 0.00 55.95 55.59 1weq s SER 2 Cb 0.00 0.53 -0.04 0.00 0.21 0.00 0.00 66.02 66.72 1weq s SER 2 CO 0.00 -1.02 0.18 -0.44 0.41 0.00 0.00 173.24 172.37 1weq s SER 3 N -3.36 1.22 0.00 2.44 0.01 -1.26 -5.18 113.70 107.57 1weq s SER 3 Ca 0.39 -1.56 0.00 0.00 1.31 0.00 0.00 55.95 56.09 1weq s SER 3 Cb 0.03 0.42 0.00 0.00 0.21 0.00 0.00 66.02 66.68 1weq s SER 3 CO 0.24 -0.91 0.00 0.61 0.41 0.00 0.00 173.24 173.59 1weq n GLY 4 N -0.51 6.00 3.62 3.44 0.00 -1.26 -5.18 105.19 111.30 1weq n GLY 4 Ca 0.03 -1.78 -0.04 0.00 0.00 0.00 0.00 46.02 44.22 1weq n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1weq s SER 5 N 1.00 -0.21 1.08 1.61 1.04 -1.26 -5.18 113.70 111.79 1weq s SER 5 Ca 0.00 -0.14 -0.17 0.00 0.48 0.00 0.00 55.95 56.11 1weq s SER 5 Cb 0.00 0.33 0.24 0.00 0.10 0.00 0.00 66.02 66.68 1weq s SER 5 CO 0.00 -0.57 1.18 -0.44 0.98 0.00 0.00 173.24 174.40 1weq s SER 6 N -2.65 1.98 0.00 7.02 0.01 -1.26 -5.09 113.70 113.71 1weq s SER 6 Ca 0.10 0.56 0.00 0.00 1.31 0.00 0.00 55.95 57.92 1weq s SER 6 Cb 0.00 -0.79 0.00 0.00 0.21 0.00 0.00 66.02 65.44 1weq s SER 6 CO -0.04 -3.46 0.00 0.61 0.41 0.00 0.00 173.24 170.76 1weq n GLY 7 N -2.03 5.25 3.15 3.44 0.00 -1.26 -5.14 105.19 108.61 1weq n GLY 7 Ca 0.13 -1.49 -0.27 0.00 0.00 0.00 0.00 46.02 44.39 1weq n GLY 7 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1weq n GLU 8 N 0.00 -1.93 -1.76 1.61 1.02 -1.26 -4.95 120.64 113.38 1weq n GLU 8 Ca 0.00 -0.56 -0.31 0.00 -0.02 0.00 0.00 57.16 56.27 1weq n GLU 8 Cb 0.00 -1.58 0.03 0.00 -0.02 0.00 0.00 31.44 29.87 1weq n GLU 8 CO 0.00 0.00 0.00 -0.48 1.18 0.00 0.00 177.13 177.83 1weq s LEU 9 N -0.45 3.23 -0.08 -4.62 0.05 -1.26 -5.05 118.68 110.51 1weq s LEU 9 Ca 0.47 1.59 -0.09 0.00 0.05 0.00 0.00 54.13 56.14 1weq s LEU 9 Cb -0.08 -4.49 -0.05 0.00 -2.05 0.00 0.00 46.19 39.52 1weq s LEU 9 CO 0.53 -1.21 0.23 -1.61 -0.55 0.00 0.00 176.35 173.74 1weq s GLU 10 N -4.90 3.59 0.71 1.48 0.41 -1.26 -5.09 118.70 113.64 1weq s GLU 10 Ca 0.58 0.04 -0.13 0.00 -0.41 0.00 0.00 54.97 55.05 1weq s GLU 10 Cb -0.13 -3.20 0.03 0.00 -1.78 0.00 0.00 34.13 29.05 1weq s GLU 10 CO 0.51 0.75 1.10 -1.25 -0.49 0.00 0.00 175.26 175.88 1weq s PRO 11 N -1.06 2.55 -1.22 0.39 0.04 -1.26 -3.97 135.00 130.47 1weq s PRO 11 Ca 0.18 1.29 -0.32 0.00 0.04 0.00 0.00 61.00 62.19 1weq s PRO 11 Cb -0.14 -1.93 0.04 0.00 0.04 0.00 0.00 34.50 32.52 1weq s PRO 11 CO 0.07 -1.43 0.68 0.41 0.04 0.00 0.00 177.00 176.77 1weq n GLY 12 N -0.83 -0.83 3.04 0.56 0.00 -1.26 -4.89 105.19 100.98 1weq n GLY 12 Ca 0.10 0.34 -0.36 0.00 0.00 0.00 0.00 46.02 46.10 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 -4.96 3.93 -3.70 4.61 0.00 -1.25 -5.00 120.51 114.14 1weq n ALA 13 Ca -0.11 -4.63 -0.11 0.00 0.00 0.00 0.00 53.44 48.59 1weq n ALA 13 Cb 0.57 -1.68 -0.11 0.00 0.00 0.00 0.00 19.45 18.23 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 -1.60 -0.55 -0.02 0.00 5.36 -1.26 -5.12 117.98 114.79 1weq s PHE 14 Ca 0.29 1.19 0.07 0.00 -0.96 0.00 0.00 56.93 57.52 1weq s PHE 14 Cb -0.04 0.22 -0.02 0.00 -0.34 0.00 0.00 43.02 42.84 1weq s PHE 14 CO -0.10 -0.33 -0.22 -1.12 -1.46 0.00 0.00 175.22 171.99 1weq s SER 15 N 1.47 2.55 0.40 6.13 0.01 -1.26 -5.15 113.70 117.85 1weq s SER 15 Ca -0.09 -0.39 0.08 0.00 1.31 0.00 0.00 55.95 56.85 1weq s SER 15 Cb -0.09 -0.31 -0.04 0.00 0.21 0.00 0.00 66.02 65.79 1weq s SER 15 CO -0.12 0.26 0.22 -1.83 0.41 0.00 0.00 173.24 172.18 1weq s GLU 16 N -0.48 2.32 0.13 12.44 1.03 -1.26 -5.06 118.70 127.82 1weq s GLU 16 Ca 0.08 -1.71 -0.33 0.00 0.03 0.00 0.00 54.97 53.04 1weq s GLU 16 Cb -0.09 -2.11 -0.18 0.00 -0.80 0.00 0.00 34.13 30.95 1weq s GLU 16 CO -0.01 -0.09 0.78 1.28 -1.33 0.00 0.00 175.26 175.90 1weq n LEU 17 N -1.29 -0.53 -0.04 1.83 4.77 -1.26 -4.90 117.00 115.59 1weq n LEU 17 Ca -0.00 1.14 -0.22 0.00 -0.03 0.00 0.00 56.01 56.90 1weq n LEU 17 Cb 0.63 -0.96 -0.13 0.00 -2.33 0.00 0.00 43.42 40.63 1weq n LEU 17 CO 0.44 -2.44 -0.76 -1.22 -1.33 0.00 0.00 177.39 172.09 1weq n TYR 18 N 0.67 1.09 0.22 -1.77 4.01 -1.26 -4.43 117.16 115.69 1weq n TYR 18 Ca 0.18 0.30 -0.16 0.00 -0.16 0.00 0.00 57.90 58.07 1weq n TYR 18 Cb 0.19 -1.13 -0.08 0.00 -0.31 0.00 0.00 39.34 38.01 1weq n TYR 18 CO 0.00 0.00 0.00 1.96 -0.46 0.00 0.00 176.86 178.36 1weq h GLN 19 N -0.31 -0.75 -4.45 -0.72 4.20 -2.04 -3.37 115.11 107.67 1weq h GLN 19 Ca -0.42 0.05 -0.72 0.00 0.06 0.00 0.00 58.65 57.62 1weq h GLN 19 Cb 1.78 0.17 -0.22 0.00 0.30 0.00 0.00 27.48 29.51 1weq h GLN 19 CO -0.03 -0.50 -0.41 1.03 -0.67 0.00 0.00 178.83 178.25 1weq s ARG 20 N -5.95 2.95 -0.32 1.46 0.52 -1.26 -5.05 118.95 111.29 1weq s ARG 20 Ca -0.17 -1.14 -0.17 0.00 -0.52 0.00 0.00 55.73 53.73 1weq s ARG 20 Cb 0.06 -4.00 -0.01 0.00 0.52 0.00 0.00 34.95 31.51 1weq s ARG 20 CO 0.63 -0.84 0.49 -0.47 0.02 0.00 0.00 175.30 175.13 1weq s TYR 21 N 1.65 3.21 -0.36 -0.53 6.14 -1.26 -4.65 117.35 121.55 1weq s TYR 21 Ca 0.04 0.29 -0.00 0.00 0.64 0.00 0.00 57.07 58.04 1weq s TYR 21 Cb -0.21 -2.83 0.12 0.00 0.42 0.00 0.00 41.96 39.47 1weq s TYR 21 CO 0.09 -0.44 0.18 1.03 0.64 0.00 0.00 175.55 177.04 1weq s ARG 22 N 2.32 0.77 -0.23 4.97 0.52 -1.26 -4.44 118.95 121.59 1weq s ARG 22 Ca 0.18 -1.35 -0.04 0.00 -0.52 0.00 0.00 55.73 54.00 1weq s ARG 22 Cb -0.16 -1.78 0.12 0.00 0.52 0.00 0.00 34.95 33.66 1weq s ARG 22 CO 0.12 -1.11 0.41 -1.58 0.02 0.00 0.00 175.30 173.16 1weq s HIS 23 N 1.14 -0.88 -0.40 -0.53 2.46 -1.23 -4.83 115.29 111.02 1weq s HIS 23 Ca 0.14 1.14 -0.37 0.00 0.47 0.00 0.00 55.06 56.44 1weq s HIS 23 Cb -0.21 0.16 -0.13 0.00 -0.13 0.00 0.00 32.58 32.27 1weq s HIS 23 CO -0.11 -0.66 2.19 0.00 -2.47 0.00 0.00 174.74 173.69 1weq n ASP 25 N 9.37 4.46 -4.99 0.00 -0.08 -1.11 -4.98 116.55 119.22 1weq n ASP 25 Ca 0.45 -3.57 -0.19 0.00 -1.51 0.00 0.00 54.79 49.97 1weq n ASP 25 Cb 0.16 -0.40 0.01 0.00 2.34 0.00 0.00 41.12 43.23 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 -3.57 4.22 0.13 -1.67 0.00 -1.26 -4.84 121.76 114.77 1weq s ALA 26 Ca 0.47 -1.46 -0.12 0.00 0.00 0.00 0.00 51.96 50.86 1weq s ALA 26 Cb 0.40 -1.80 -0.05 0.00 0.00 0.00 0.00 23.12 21.67 1weq s ALA 26 CO -0.04 -0.31 1.46 -1.00 0.00 0.00 0.00 175.76 175.88 1weq h PRO 27 N 0.58 0.90 -3.49 0.00 0.13 -1.94 -3.45 132.00 124.73 1weq h PRO 27 Ca -0.43 -0.48 -0.21 0.00 -0.87 0.00 0.00 66.00 64.01 1weq h PRO 27 Cb 1.27 0.02 -0.28 0.00 0.13 0.00 0.00 31.00 32.14 1weq h PRO 27 CO 0.50 1.12 -0.61 0.42 -0.23 0.00 0.00 178.00 179.20 1weq s ILE 28 N -4.39 -0.01 -0.09 -3.56 -1.09 -1.24 -5.14 121.20 105.68 1weq s ILE 28 Ca -0.11 0.03 0.03 0.00 -2.23 0.00 0.00 60.65 58.36 1weq s ILE 28 Cb 0.11 -0.14 -0.02 0.00 -1.58 0.00 0.00 42.46 40.82 1weq s ILE 28 CO 0.87 0.01 -0.16 0.00 -1.23 0.00 0.00 174.94 174.43 1weq n LEU 30 N 2.98 0.99 -4.52 0.00 4.77 -1.26 -4.95 117.00 115.00 1weq n LEU 30 Ca -0.18 -0.03 -0.48 0.00 -0.03 0.00 0.00 56.01 55.29 1weq n LEU 30 Cb 0.52 0.02 -0.06 0.00 -2.33 0.00 0.00 43.42 41.58 1weq n LEU 30 CO 0.28 0.49 1.77 0.00 -1.33 0.00 0.00 177.39 178.60 1weq n TYR 31 N -2.67 1.80 -0.23 -1.77 9.36 -1.26 -4.79 117.16 117.60 1weq n TYR 31 Ca -0.25 0.13 0.11 0.00 3.32 0.00 0.00 57.90 61.21 1weq n TYR 31 Cb 0.90 -2.61 0.22 0.00 -0.63 0.00 0.00 39.34 37.22 1weq n TYR 31 CO 0.00 0.00 0.00 0.39 0.22 0.00 0.00 176.86 177.47 1weq n GLU 32 N 8.14 -0.05 0.00 2.98 1.02 -1.26 -0.05 120.64 131.42 1weq n GLU 32 Ca 0.35 1.00 -0.08 0.00 -0.02 0.00 0.00 57.16 58.42 1weq n GLU 32 Cb 0.30 -1.61 -0.05 0.00 -0.02 0.00 0.00 31.44 30.06 1weq n GLU 32 CO 0.00 0.00 0.00 0.37 1.18 0.00 0.00 177.13 178.68 1weq h GLN 33 N 0.00 -0.29 0.00 3.49 5.75 -1.95 -3.45 115.11 118.66 1weq h GLN 33 Ca 0.42 0.02 0.00 0.00 -0.15 0.00 0.00 58.65 58.94 1weq h GLN 33 Cb 0.90 0.07 0.00 0.00 1.07 0.00 0.00 27.48 29.52 1weq h GLN 33 CO -0.62 -0.19 0.00 0.41 -2.65 0.00 0.00 178.83 175.78 1weq n GLY 34 N -1.22 2.39 1.44 2.39 0.00 0.93 -5.00 105.19 106.13 1weq n GLY 34 Ca -0.03 -0.47 -0.12 0.00 0.00 0.00 0.00 46.02 45.40 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 -2.35 -0.71 1.61 1.85 -1.26 -4.72 116.66 111.08 1weq n ARG 35 Ca 0.00 -0.55 -0.06 0.00 -1.00 0.00 0.00 57.85 56.23 1weq n ARG 35 Cb 0.00 -0.81 -0.09 0.00 -1.05 0.00 0.00 32.46 30.51 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 -3.25 4.64 -4.54 2.89 5.68 -1.26 -4.76 116.55 115.95 1weq n ASP 36 Ca 0.05 -2.31 -0.40 0.00 -0.50 0.00 0.00 54.79 51.63 1weq n ASP 36 Cb 0.23 -1.15 -0.11 0.00 -1.14 0.00 0.00 41.12 38.95 1weq n ASP 36 CO 0.00 0.00 0.00 -0.44 -1.33 0.00 0.00 177.20 175.43 1weq s SER 37 N 2.07 6.04 0.30 -1.12 0.01 -1.26 -4.93 113.70 114.81 1weq s SER 37 Ca 0.36 -0.34 0.03 0.00 1.31 0.00 0.00 55.95 57.31 1weq s SER 37 Cb 0.17 -2.13 -0.06 0.00 0.21 0.00 0.00 66.02 64.21 1weq s SER 37 CO 0.00 -0.19 0.06 -0.36 0.41 0.00 0.00 173.24 173.15 1weq s PHE 38 N 1.73 1.83 0.40 2.43 0.40 -1.26 -4.90 117.98 118.61 1weq s PHE 38 Ca 0.06 -1.00 0.08 0.00 -0.60 0.00 0.00 56.93 55.47 1weq s PHE 38 Cb -0.17 -1.16 -0.03 0.00 0.51 0.00 0.00 43.02 42.17 1weq s PHE 38 CO 0.11 -0.07 0.31 -2.00 0.70 0.00 0.00 175.22 174.26 1weq s GLU 39 N -3.92 2.48 0.32 0.44 2.12 -0.54 -4.97 118.70 114.63 1weq s GLU 39 Ca 0.36 -1.56 0.06 0.00 0.36 0.00 0.00 54.97 54.19 1weq s GLU 39 Cb 0.08 -2.30 0.88 0.00 0.26 0.00 0.00 34.13 33.05 1weq s GLU 39 CO 0.14 -0.11 1.52 -3.47 -0.54 0.00 0.00 175.26 172.80 1weq n ASP 40 N -1.43 -0.00 -3.57 -1.70 2.03 -1.26 -4.57 116.55 106.05 1weq n ASP 40 Ca 0.01 1.64 -0.06 0.00 0.52 0.00 0.00 54.79 56.91 1weq n ASP 40 Cb 0.62 -0.65 -0.02 0.00 -0.72 0.00 0.00 41.12 40.35 1weq n ASP 40 CO 0.00 0.00 0.00 -1.83 -1.92 0.00 0.00 177.20 173.45 1weq s GLU 41 N -5.85 0.54 0.00 -0.67 4.04 -1.26 -4.95 118.70 110.55 1weq s GLU 41 Ca -0.12 -0.21 0.00 0.00 0.04 0.00 0.00 54.97 54.68 1weq s GLU 41 Cb 0.30 0.24 0.00 0.00 0.02 0.00 0.00 34.13 34.69 1weq s GLU 41 CO 0.76 -0.24 0.00 0.41 -1.84 0.00 0.00 175.26 174.35 1weq n GLY 42 N -0.18 0.48 0.37 -3.83 0.00 -1.26 -4.75 105.19 96.01 1weq n GLY 42 Ca -0.04 -2.23 0.23 0.00 0.00 0.00 0.00 46.02 43.99 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 8.70 0.37 -1.59 1.61 0.11 -2.01 0.28 114.38 121.86 1weq h ARG 43 Ca 0.00 -0.02 -0.61 0.00 0.10 0.00 0.00 59.98 59.45 1weq h ARG 43 Cb 0.00 -0.08 -0.24 0.00 1.11 0.00 0.00 29.97 30.76 1weq h ARG 43 CO 0.00 0.25 0.76 0.91 0.10 0.00 0.00 179.97 181.99 1weq n TRP 44 N -4.86 2.54 -3.76 4.08 5.03 -1.26 -2.48 117.44 116.74 1weq n TRP 44 Ca 0.29 -2.42 -0.35 0.00 3.03 0.00 0.00 57.50 58.05 1weq n TRP 44 Cb 0.95 -1.27 -0.09 0.00 -1.03 0.00 0.00 31.31 29.86 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 -3.14 4.12 0.01 -0.99 1.70 0.97 -1.46 118.95 120.16 1weq s ARG 45 Ca 0.54 -0.26 -0.30 0.00 -0.47 0.00 0.00 55.73 55.24 1weq s ARG 45 Cb 0.42 -3.41 -0.08 0.00 -0.57 0.00 0.00 34.95 31.30 1weq s ARG 45 CO -0.17 0.23 1.92 -1.17 -1.08 0.00 0.00 175.30 175.02 1weq s LEU 46 N 0.55 4.38 -0.16 -1.89 0.20 -1.26 -3.15 118.68 117.35 1weq s LEU 46 Ca 0.07 2.56 -0.01 0.00 0.69 0.00 0.00 54.13 57.44 1weq s LEU 46 Cb -0.12 -3.53 -0.01 0.00 -0.43 0.00 0.00 46.19 42.10 1weq s LEU 46 CO 0.00 -1.06 -0.10 -0.63 -0.29 0.00 0.00 176.35 174.27 1weq s ILE 47 N 4.50 3.16 -0.13 6.68 1.01 -0.15 -4.93 121.20 131.35 1weq s ILE 47 Ca 0.86 -0.60 -0.08 0.00 0.00 0.00 0.00 60.65 60.83 1weq s ILE 47 Cb -0.41 -2.37 -0.04 0.00 0.01 0.00 0.00 42.46 39.65 1weq s ILE 47 CO 0.39 0.49 0.15 -0.76 0.00 0.00 0.00 174.94 175.21 1weq s LEU 48 N 0.73 4.36 0.69 2.97 1.43 -1.26 -1.84 118.68 125.77 1weq s LEU 48 Ca -0.05 0.44 -0.17 0.00 -1.03 0.00 0.00 54.13 53.32 1weq s LEU 48 Cb -0.15 -2.09 -0.11 0.00 0.03 0.00 0.00 46.19 43.87 1weq s LEU 48 CO 0.02 0.36 -0.05 0.00 0.23 0.00 0.00 176.35 176.91 1weq n ALA 50 N -2.04 1.47 0.08 0.00 0.00 -1.03 -2.99 120.51 115.99 1weq n ALA 50 Ca 0.06 -0.99 -0.12 0.00 0.00 0.00 0.00 53.44 52.39 1weq n ALA 50 Cb 0.50 0.02 -0.06 0.00 0.00 0.00 0.00 19.45 19.91 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 -0.23 0.77 0.00 0.00 2.02 -1.92 -3.38 112.91 110.17 1weq h THR 51 Ca -0.55 0.00 -0.25 0.00 0.77 0.00 0.00 66.41 66.38 1weq h THR 51 Cb 1.74 0.77 -0.04 0.00 -1.74 0.00 0.00 68.15 68.88 1weq h THR 51 CO -0.16 0.00 -1.84 0.00 0.37 0.00 0.00 175.52 173.89 1weq n GLY 53 N 2.17 0.61 0.65 0.00 0.00 -1.16 -5.01 105.19 102.45 1weq n GLY 53 Ca -0.29 -0.41 0.00 0.00 0.00 0.00 0.00 46.02 45.32 1weq n GLY 53 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1weq n SER 54 N -1.14 1.37 -4.86 1.61 3.41 -1.26 -4.84 113.62 107.91 1weq n SER 54 Ca 0.00 0.00 -0.31 0.00 -0.26 0.00 0.00 58.87 58.30 1weq n SER 54 Cb 0.49 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.44 1weq n SER 54 CO 0.00 0.00 0.00 -1.00 -0.16 0.00 0.00 175.04 173.88 1weq s HIS 55 N -1.83 3.52 -0.11 7.33 3.76 -1.26 -4.57 115.29 122.14 1weq s HIS 55 Ca 0.00 1.36 -0.05 0.00 -0.15 0.00 0.00 55.06 56.22 1weq s HIS 55 Cb 0.00 -2.76 0.05 0.00 1.11 0.00 0.00 32.58 30.98 1weq s HIS 55 CO 0.00 -0.65 0.24 0.20 -0.85 0.00 0.00 174.74 173.68 1weq s GLY 56 N -3.80 -0.12 0.06 -2.22 0.00 -1.25 -2.45 107.32 97.54 1weq s GLY 56 Ca 0.57 0.95 -0.14 0.00 0.00 0.00 0.00 44.72 46.09 1weq s GLY 56 CO 0.47 1.43 0.33 -1.08 0.00 0.00 0.00 173.10 174.25 1weq s THR 57 N 1.57 0.08 1.26 0.90 -1.32 -0.76 -2.14 115.64 115.23 1weq s THR 57 Ca -0.06 -0.67 -0.19 0.00 -1.21 0.00 0.00 61.69 59.56 1weq s THR 57 Cb -0.11 -1.02 0.28 0.00 -1.51 0.00 0.00 72.50 70.14 1weq s THR 57 CO -0.08 -0.37 0.64 1.41 -2.21 0.00 0.00 174.62 174.01 1weq n HIS 58 N 0.37 -2.74 0.01 9.09 -0.00 -1.26 -0.97 115.22 119.71 1weq n HIS 58 Ca -0.18 -0.38 -0.01 0.00 -0.00 0.00 0.00 57.72 57.15 1weq n HIS 58 Cb 0.60 -1.43 -0.00 0.00 -0.00 0.00 0.00 29.99 29.16 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 -3.07 -0.06 -0.90 -0.41 1.12 -1.43 -3.25 114.38 106.38 1weq h ARG 59 Ca -0.41 0.00 -0.02 0.00 -1.11 0.00 0.00 59.98 58.45 1weq h ARG 59 Cb 1.17 0.01 -0.04 0.00 -0.01 0.00 0.00 29.97 31.10 1weq h ARG 59 CO 0.27 -0.04 0.49 0.22 -3.11 0.00 0.00 179.97 177.80 1weq h ASP 60 N -0.25 1.13 -1.00 -3.80 1.82 -1.89 -2.50 116.42 109.92 1weq h ASP 60 Ca -0.01 -0.10 0.26 0.00 -0.39 0.00 0.00 57.03 56.79 1weq h ASP 60 Cb 0.05 -0.29 -0.13 0.00 0.68 0.00 0.00 39.33 39.64 1weq h ASP 60 CO 0.01 0.91 0.59 0.00 -1.61 0.00 0.00 179.24 179.14 1weq n SER 62 N -4.91 3.37 -4.06 0.00 3.41 -0.95 -3.65 113.62 106.83 1weq n SER 62 Ca 0.28 -2.38 -0.33 0.00 -0.26 0.00 0.00 58.87 56.18 1weq n SER 62 Cb 0.79 -0.61 -0.07 0.00 -0.26 0.00 0.00 64.21 64.05 1weq n SER 62 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1weq n SER 63 N 0.20 -0.80 -3.55 4.04 2.88 0.21 -4.89 113.62 111.73 1weq n SER 63 Ca 0.13 -1.06 -0.21 0.00 -1.33 0.00 0.00 58.87 56.40 1weq n SER 63 Cb 0.74 -1.34 0.14 0.00 -0.75 0.00 0.00 64.21 63.00 1weq n SER 63 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1weq n LEU 64 N -3.66 0.00 -4.61 2.46 4.77 -1.20 -5.06 117.00 109.69 1weq n LEU 64 Ca -0.02 -1.21 -0.23 0.00 -0.03 0.00 0.00 56.01 54.52 1weq n LEU 64 Cb 0.45 -0.72 -0.08 0.00 -2.33 0.00 0.00 43.42 40.73 1weq n LEU 64 CO 0.78 -1.16 -0.34 -0.13 -1.33 0.00 0.00 177.39 175.21 1weq s ARG 65 N -5.07 2.14 0.00 3.23 0.52 -1.26 -4.88 118.95 113.63 1weq s ARG 65 Ca 0.56 -1.55 0.10 0.00 -0.52 0.00 0.00 55.73 54.32 1weq s ARG 65 Cb -0.02 -2.05 0.60 0.00 0.52 0.00 0.00 34.95 34.01 1weq s ARG 65 CO 0.39 0.30 1.04 -0.35 0.02 0.00 0.00 175.30 176.70 1weq n PRO 66 N -0.87 0.49 0.00 3.54 -0.04 -1.26 -3.01 135.00 133.85 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 0.60 -1.32 0.00 0.00 -0.04 0.00 0.00 33.50 32.73 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 -0.82 3.52 -3.56 3.54 3.02 -1.26 -5.05 115.26 114.64 1weq n ASN 67 Ca 0.08 0.00 -0.47 0.00 -0.03 0.00 0.00 54.58 54.16 1weq n ASN 67 Cb 0.03 0.00 -0.06 0.00 -0.61 0.00 0.00 39.78 39.14 1weq n ASN 67 CO 0.00 0.00 0.00 -0.24 -2.62 0.00 0.00 177.26 174.40 1weq n SER 68 N -2.50 0.02 -0.09 6.41 2.88 -1.16 -4.89 113.62 114.28 1weq n SER 68 Ca 0.00 0.92 -0.16 0.00 -1.33 0.00 0.00 58.87 58.30 1weq n SER 68 Cb 0.48 -0.73 -0.08 0.00 -0.75 0.00 0.00 64.21 63.14 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 1.25 0.52 -4.32 -1.46 5.02 -1.26 -4.88 118.16 113.03 1weq n LYS 69 Ca 0.16 0.54 -0.26 0.00 -2.02 0.00 0.00 58.31 56.73 1weq n LYS 69 Cb 0.06 -1.71 -0.09 0.00 -0.02 0.00 0.00 35.03 33.27 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 -2.34 1.99 0.04 1.97 -2.85 -1.26 -5.14 119.74 112.15 1weq s LYS 70 Ca -0.24 -1.35 0.08 0.00 -1.00 0.00 0.00 55.97 53.46 1weq s LYS 70 Cb 0.05 -2.09 -0.03 0.00 -2.06 0.00 0.00 37.83 33.70 1weq s LYS 70 CO 0.45 0.42 -0.22 -0.46 0.10 0.00 0.00 175.35 175.63 1weq s TRP 71 N -1.81 1.97 -0.01 1.78 -0.00 -1.26 -5.02 118.94 114.58 1weq s TRP 71 Ca 0.25 -0.39 0.02 0.00 -0.00 0.00 0.00 56.10 55.99 1weq s TRP 71 Cb -0.08 -1.18 -0.03 0.00 -0.00 0.00 0.00 33.47 32.18 1weq s TRP 71 CO 0.15 0.10 -0.04 -1.21 -0.00 0.00 0.00 176.95 175.95 1weq s GLU 72 N -1.20 2.67 0.90 5.86 2.02 -1.26 -2.46 118.70 125.22 1weq s GLU 72 Ca 0.09 -0.65 -0.14 0.00 0.02 0.00 0.00 54.97 54.29 1weq s GLU 72 Cb -0.09 -2.58 0.14 0.00 0.10 0.00 0.00 34.13 31.70 1weq s GLU 72 CO 0.02 0.62 1.20 0.00 0.02 0.00 0.00 175.26 177.12 1weq h ASN 74 N -1.40 -0.68 -0.98 0.00 -1.24 -1.90 0.18 115.58 109.56 1weq h ASN 74 Ca -0.47 0.05 0.32 0.00 0.71 0.00 0.00 56.30 56.91 1weq h ASN 74 Cb 1.30 0.21 -0.17 0.00 0.73 0.00 0.00 38.32 40.39 1weq h ASN 74 CO 0.56 -0.42 0.28 -0.33 -1.29 0.00 0.00 177.43 176.23 1weq h GLU 75 N -0.65 0.06 0.00 6.67 4.39 -1.96 0.41 114.58 123.51 1weq h GLU 75 Ca -0.04 -0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.66 1weq h GLU 75 Cb 0.54 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 29.18 1weq h GLU 75 CO 0.03 0.04 -0.00 0.00 -1.16 0.00 0.00 179.01 177.91 1weq n LEU 77 N -4.68 0.60 0.00 0.00 4.77 0.60 -4.98 117.00 113.32 1weq n LEU 77 Ca -0.10 0.53 -0.30 0.00 -0.03 0.00 0.00 56.01 56.12 1weq n LEU 77 Cb 0.42 -1.21 0.25 0.00 -2.33 0.00 0.00 43.42 40.54 1weq n LEU 77 CO 0.33 -3.23 0.61 -0.81 -1.33 0.00 0.00 177.39 172.97 1weq n PRO 78 N -0.93 -3.17 -3.79 3.23 -0.04 -1.26 -4.90 135.00 124.14 1weq n PRO 78 Ca 0.09 -1.75 -0.14 0.00 -0.04 0.00 0.00 63.50 61.66 1weq n PRO 78 Cb 0.51 -1.64 -0.15 0.00 -0.04 0.00 0.00 33.50 32.17 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 -3.01 0.03 -0.55 0.55 0.00 -1.26 -5.04 121.76 112.48 1weq s ALA 79 Ca 0.71 0.26 -0.19 0.00 0.00 0.00 0.00 51.96 52.74 1weq s ALA 79 Cb -0.07 -0.20 0.08 0.00 0.00 0.00 0.00 23.12 22.93 1weq s ALA 79 CO 0.55 -0.09 0.68 0.45 0.00 0.00 0.00 175.76 177.35 1weq s SER 80 N 0.81 6.20 0.88 0.00 0.15 -1.26 -4.97 113.70 115.52 1weq s SER 80 Ca -0.07 -1.15 0.00 0.00 0.70 0.00 0.00 55.95 55.43 1weq s SER 80 Cb -0.10 -2.30 0.00 0.00 -1.71 0.00 0.00 66.02 61.91 1weq s SER 80 CO -0.02 -1.02 0.00 0.61 1.20 0.00 0.00 173.24 174.01 1weq n GLY 81 N 5.23 0.70 3.71 9.45 0.00 -1.26 -4.81 105.19 118.21 1weq n GLY 81 Ca -0.08 -0.85 -0.29 0.00 0.00 0.00 0.00 46.02 44.80 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 1.07 -0.10 1.61 0.04 -1.26 -5.02 135.00 131.34 1weq s PRO 82 Ca 0.00 0.76 -0.02 0.00 0.04 0.00 0.00 61.00 61.78 1weq s PRO 82 Cb 0.00 -1.79 -0.05 0.00 0.04 0.00 0.00 34.50 32.69 1weq s PRO 82 CO 0.00 -2.35 -0.10 0.43 0.04 0.00 0.00 177.00 175.01 1weq n SER 83 N -3.95 2.13 -3.82 6.66 7.64 -1.26 -4.99 113.62 116.03 1weq n SER 83 Ca 0.07 0.03 -0.30 0.00 1.01 0.00 0.00 58.87 59.67 1weq n SER 83 Cb 0.56 -0.22 -0.06 0.00 -1.01 0.00 0.00 64.21 63.48 1weq n SER 83 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 1weq n SER 84 N -3.08 -0.83 0.00 6.43 3.41 -1.26 -5.24 113.62 113.05 1weq n SER 84 Ca -0.18 -0.95 0.00 0.00 -0.26 0.00 0.00 58.87 57.48 1weq n SER 84 Cb 0.66 -1.21 0.00 0.00 -0.26 0.00 0.00 64.21 63.41 1weq n SER 84 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49