#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 0.37 0.44 1.61 0.15 -1.26 -5.18 113.70 109.82 1weq s SER 2 Ca 0.00 -1.22 0.07 0.00 0.70 0.00 0.00 55.95 55.50 1weq s SER 2 Cb 0.00 0.70 -0.02 0.00 -1.71 0.00 0.00 66.02 64.99 1weq s SER 2 CO 0.00 -1.37 0.29 -0.44 1.20 0.00 0.00 173.24 172.92 1weq s SER 3 N -3.12 4.70 0.00 5.45 0.01 -1.26 -5.15 113.70 114.32 1weq s SER 3 Ca 0.24 -0.99 0.00 0.00 1.31 0.00 0.00 55.95 56.51 1weq s SER 3 Cb -0.02 -0.35 0.00 0.00 0.21 0.00 0.00 66.02 65.86 1weq s SER 3 CO 0.15 -0.69 0.00 0.61 0.41 0.00 0.00 173.24 173.72 1weq n GLY 4 N -1.45 1.47 3.16 3.44 0.00 -1.26 -5.14 105.19 105.41 1weq n GLY 4 Ca 0.00 -1.78 -0.08 0.00 0.00 0.00 0.00 46.02 44.16 1weq n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1weq s SER 5 N -1.00 0.30 0.44 1.61 0.01 -1.26 -5.17 113.70 108.63 1weq s SER 5 Ca 0.00 -0.88 0.08 0.00 1.31 0.00 0.00 55.95 56.46 1weq s SER 5 Cb 0.00 0.28 0.02 0.00 0.21 0.00 0.00 66.02 66.53 1weq s SER 5 CO 0.00 -0.69 0.61 -0.94 0.41 0.00 0.00 173.24 172.63 1weq s SER 6 N -2.92 5.57 0.90 2.44 1.04 -1.26 -5.12 113.70 114.35 1weq s SER 6 Ca 0.09 -0.46 -0.05 0.00 0.48 0.00 0.00 55.95 56.01 1weq s SER 6 Cb 0.06 -0.55 0.07 0.00 0.10 0.00 0.00 66.02 65.71 1weq s SER 6 CO -0.08 -0.85 0.44 0.61 0.98 0.00 0.00 173.24 174.34 1weq n GLY 7 N -1.92 -0.87 3.44 7.32 0.00 -1.26 -5.12 105.19 106.78 1weq n GLY 7 Ca 0.09 -1.74 -0.13 0.00 0.00 0.00 0.00 46.02 44.24 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 -3.87 1.63 1.16 1.61 8.01 -1.26 -5.16 118.70 120.81 1weq s GLU 8 Ca 0.26 -1.60 -0.18 0.00 0.01 0.00 0.00 54.97 53.46 1weq s GLU 8 Cb -0.01 0.40 0.18 0.00 -4.31 0.00 0.00 34.13 30.40 1weq s GLU 8 CO 0.18 -0.65 0.32 1.47 0.01 0.00 0.00 175.26 176.59 1weq n LEU 9 N -0.45 -1.85 -4.71 1.80 -0.00 -1.26 -4.89 117.00 105.63 1weq n LEU 9 Ca 0.01 -0.29 -0.42 0.00 -0.00 0.00 0.00 56.01 55.31 1weq n LEU 9 Cb 0.63 -0.96 -0.03 0.00 -0.00 0.00 0.00 43.42 43.05 1weq n LEU 9 CO 0.28 -3.34 0.86 -1.61 -0.00 0.00 0.00 177.39 173.59 1weq s GLU 10 N -3.78 4.45 0.04 1.47 8.01 -1.26 -4.95 118.70 122.68 1weq s GLU 10 Ca 0.55 1.73 -0.20 0.00 0.01 0.00 0.00 54.97 57.07 1weq s GLU 10 Cb -0.13 -3.36 -0.14 0.00 -4.31 0.00 0.00 34.13 26.20 1weq s GLU 10 CO 0.58 -0.23 1.35 -1.00 0.01 0.00 0.00 175.26 175.98 1weq h PRO 11 N 6.75 0.38 -2.33 0.39 0.13 -2.06 -3.29 132.00 131.98 1weq h PRO 11 Ca -0.42 -0.20 -0.26 0.00 -0.87 0.00 0.00 66.00 64.25 1weq h PRO 11 Cb 1.21 0.01 -0.04 0.00 0.13 0.00 0.00 31.00 32.31 1weq h PRO 11 CO 0.80 0.76 0.54 0.41 -0.23 0.00 0.00 178.00 180.28 1weq n GLY 12 N 0.20 3.03 2.06 1.56 0.00 -1.26 -4.56 105.19 106.21 1weq n GLY 12 Ca -0.06 -1.13 -0.22 0.00 0.00 0.00 0.00 46.02 44.61 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 2.81 5.54 -1.95 4.61 0.00 -1.24 -4.95 120.51 125.34 1weq n ALA 13 Ca 0.45 -2.24 -0.25 0.00 0.00 0.00 0.00 53.44 51.41 1weq n ALA 13 Cb 0.68 -1.54 0.08 0.00 0.00 0.00 0.00 19.45 18.67 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 -2.30 2.55 0.80 0.00 0.08 -1.26 -5.04 117.98 112.80 1weq s PHE 14 Ca 0.41 0.22 -0.14 0.00 0.12 0.00 0.00 56.93 57.54 1weq s PHE 14 Cb 0.32 -3.17 0.04 0.00 -0.57 0.00 0.00 43.02 39.64 1weq s PHE 14 CO -0.03 -1.48 0.91 0.45 -0.10 0.00 0.00 175.22 174.97 1weq n SER 15 N -2.88 0.04 -3.96 1.36 2.88 -1.26 -5.04 113.62 104.75 1weq n SER 15 Ca 0.10 0.57 -0.09 0.00 -1.33 0.00 0.00 58.87 58.11 1weq n SER 15 Cb 0.60 -1.39 -0.07 0.00 -0.75 0.00 0.00 64.21 62.60 1weq n SER 15 CO 0.00 0.00 0.00 -1.83 -1.23 0.00 0.00 175.04 171.98 1weq s GLU 16 N -3.63 1.07 0.46 -1.46 -1.05 -1.26 -5.16 118.70 107.67 1weq s GLU 16 Ca 0.69 -1.17 -0.21 0.00 -0.15 0.00 0.00 54.97 54.14 1weq s GLU 16 Cb -0.30 0.35 -0.09 0.00 -0.44 0.00 0.00 34.13 33.65 1weq s GLU 16 CO 0.55 -0.37 1.03 -0.48 0.95 0.00 0.00 175.26 176.93 1weq s LEU 17 N -2.96 3.93 -0.06 1.83 0.05 -1.26 -5.02 118.68 115.20 1weq s LEU 17 Ca 0.16 1.92 -0.04 0.00 0.05 0.00 0.00 54.13 56.21 1weq s LEU 17 Cb 0.04 -4.47 -0.01 0.00 -2.05 0.00 0.00 46.19 39.70 1weq s LEU 17 CO -0.02 -0.65 -0.08 -1.22 -0.55 0.00 0.00 176.35 173.83 1weq n TYR 18 N -0.71 0.32 0.07 3.48 4.02 -1.26 -4.99 117.16 118.10 1weq n TYR 18 Ca 0.08 0.14 0.00 0.00 -0.01 0.00 0.00 57.90 58.11 1weq n TYR 18 Cb 0.52 -0.42 0.00 0.00 -0.02 0.00 0.00 39.34 39.42 1weq n TYR 18 CO 0.00 0.00 0.00 1.04 -1.01 0.00 0.00 176.86 176.89 1weq n GLN 19 N -3.22 0.00 -4.85 -0.72 6.02 -1.26 -5.09 117.38 108.26 1weq n GLN 19 Ca -0.03 0.00 -0.33 0.00 -0.01 0.00 0.00 57.00 56.63 1weq n GLN 19 Cb 0.12 -0.20 -0.13 0.00 1.02 0.00 0.00 30.24 31.05 1weq n GLN 19 CO 0.00 0.00 0.00 -0.98 -1.01 0.00 0.00 177.06 175.07 1weq s ARG 20 N -2.00 2.55 -0.32 -1.09 3.03 -1.26 -5.10 118.95 114.76 1weq s ARG 20 Ca 0.00 -0.67 -0.00 0.00 2.03 0.00 0.00 55.73 57.08 1weq s ARG 20 Cb 0.00 -2.41 0.07 0.00 -1.03 0.00 0.00 34.95 31.58 1weq s ARG 20 CO 0.00 0.63 0.03 -0.47 -1.13 0.00 0.00 175.30 174.35 1weq s TYR 21 N -0.73 3.40 -0.50 5.89 6.14 -1.26 -5.02 117.35 125.27 1weq s TYR 21 Ca 0.11 -2.22 0.05 0.00 0.64 0.00 0.00 57.07 55.65 1weq s TYR 21 Cb -0.11 -2.41 0.18 0.00 0.42 0.00 0.00 41.96 40.04 1weq s TYR 21 CO 0.01 -0.87 0.40 2.89 0.64 0.00 0.00 175.55 178.62 1weq n ARG 22 N 4.53 0.73 -3.83 4.97 1.85 -1.26 -4.37 116.66 119.28 1weq n ARG 22 Ca -0.09 -3.58 -0.29 0.00 -1.00 0.00 0.00 57.85 52.89 1weq n ARG 22 Cb 0.43 -1.84 -0.16 0.00 -1.05 0.00 0.00 32.46 29.84 1weq n ARG 22 CO 0.00 0.00 0.00 -1.01 -0.01 0.00 0.00 177.63 176.61 1weq s HIS 23 N -0.50 1.78 -0.50 2.89 3.76 -1.18 -4.50 115.29 117.04 1weq s HIS 23 Ca 0.31 -1.41 -0.39 0.00 -0.15 0.00 0.00 55.06 53.42 1weq s HIS 23 Cb 0.03 -1.40 -0.16 0.00 1.11 0.00 0.00 32.58 32.16 1weq s HIS 23 CO -0.18 -0.72 2.23 0.00 -0.85 0.00 0.00 174.74 175.22 1weq n ASP 25 N 9.01 3.77 -4.95 0.00 5.75 -1.20 -4.98 116.55 123.96 1weq n ASP 25 Ca 0.51 -3.66 -0.24 0.00 -0.01 0.00 0.00 54.79 51.40 1weq n ASP 25 Cb 0.09 -0.40 0.04 0.00 -1.03 0.00 0.00 41.12 39.82 1weq n ASP 25 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1weq s ALA 26 N -3.43 3.58 0.01 2.12 0.00 -1.26 -4.92 121.76 117.86 1weq s ALA 26 Ca 0.46 -1.07 -0.23 0.00 0.00 0.00 0.00 51.96 51.12 1weq s ALA 26 Cb 0.39 -2.31 -0.17 0.00 0.00 0.00 0.00 23.12 21.03 1weq s ALA 26 CO 0.00 -0.84 1.31 -1.00 0.00 0.00 0.00 175.76 175.23 1weq h PRO 27 N -0.09 0.21 -4.34 0.00 0.13 -1.94 -3.45 132.00 122.52 1weq h PRO 27 Ca -0.44 -0.11 -0.42 0.00 -0.87 0.00 0.00 66.00 64.16 1weq h PRO 27 Cb 1.29 0.00 -0.32 0.00 0.13 0.00 0.00 31.00 32.10 1weq h PRO 27 CO 0.57 0.64 -0.78 0.42 -0.23 0.00 0.00 178.00 178.61 1weq s ILE 28 N -4.27 0.69 -0.15 -3.56 -1.09 -1.24 -5.13 121.20 106.45 1weq s ILE 28 Ca -0.15 -0.27 -0.00 0.00 -2.23 0.00 0.00 60.65 58.00 1weq s ILE 28 Cb 0.04 -0.65 -0.01 0.00 -1.58 0.00 0.00 42.46 40.26 1weq s ILE 28 CO 0.72 0.24 -0.13 0.00 -1.23 0.00 0.00 174.94 174.53 1weq n LEU 30 N 3.91 0.62 -4.54 0.00 4.77 -1.26 -4.91 117.00 115.59 1weq n LEU 30 Ca -0.19 -0.03 -0.42 0.00 -0.03 0.00 0.00 56.01 55.34 1weq n LEU 30 Cb 0.52 0.19 -0.05 0.00 -2.33 0.00 0.00 43.42 41.75 1weq n LEU 30 CO 0.29 0.54 1.93 0.00 -1.33 0.00 0.00 177.39 178.83 1weq n TYR 31 N -2.78 1.58 -0.32 -1.77 9.36 -1.26 -4.79 117.16 117.17 1weq n TYR 31 Ca -0.32 0.09 0.30 0.00 3.32 0.00 0.00 57.90 61.29 1weq n TYR 31 Cb 1.07 -2.62 0.56 0.00 -0.63 0.00 0.00 39.34 37.71 1weq n TYR 31 CO 0.00 0.00 0.00 1.49 0.22 0.00 0.00 176.86 178.57 1weq h GLU 32 N 15.80 0.05 -0.61 2.98 4.57 -2.03 0.34 114.58 135.67 1weq h GLU 32 Ca -0.29 -0.00 0.12 0.00 -1.18 0.00 0.00 59.36 58.01 1weq h GLU 32 Cb 1.28 -0.01 -0.12 0.00 -0.16 0.00 0.00 28.75 29.74 1weq h GLU 32 CO 1.08 0.03 -0.23 0.37 -1.18 0.00 0.00 179.01 179.09 1weq h GLN 33 N 0.05 -0.07 -6.16 1.92 5.75 -1.98 -3.46 115.11 111.17 1weq h GLN 33 Ca 0.82 0.00 -0.31 0.00 -0.15 0.00 0.00 58.65 59.02 1weq h GLN 33 Cb 2.11 0.02 0.02 0.00 1.07 0.00 0.00 27.48 30.70 1weq h GLN 33 CO -0.75 -0.05 -0.68 0.41 -2.65 0.00 0.00 178.83 175.11 1weq n GLY 34 N -1.44 -1.21 1.96 2.39 0.00 0.12 -4.98 105.19 102.03 1weq n GLY 34 Ca 0.06 0.52 -0.01 0.00 0.00 0.00 0.00 46.02 46.59 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 -2.71 0.32 -0.67 1.61 1.85 -1.26 -5.01 116.66 110.78 1weq n ARG 35 Ca -0.16 -0.74 -0.06 0.00 -1.00 0.00 0.00 57.85 55.90 1weq n ARG 35 Cb 0.60 1.01 -0.09 0.00 -1.05 0.00 0.00 32.46 32.93 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 -0.93 4.37 -4.05 2.89 5.68 -1.26 -4.68 116.55 118.57 1weq n ASP 36 Ca -0.01 -2.25 -0.32 0.00 -0.50 0.00 0.00 54.79 51.71 1weq n ASP 36 Cb 0.30 -1.08 -0.15 0.00 -1.14 0.00 0.00 41.12 39.04 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 2.11 3.96 0.36 -1.12 0.01 -1.26 -5.03 113.70 112.72 1weq s SER 37 Ca 0.34 -1.15 0.03 0.00 1.31 0.00 0.00 55.95 56.48 1weq s SER 37 Cb 0.16 -1.44 -0.05 0.00 0.21 0.00 0.00 66.02 64.91 1weq s SER 37 CO 0.00 -0.15 0.08 -0.36 0.41 0.00 0.00 173.24 173.22 1weq s PHE 38 N 1.22 1.87 -0.21 2.43 0.40 -1.26 -4.97 117.98 117.46 1weq s PHE 38 Ca -0.05 -1.09 -0.03 0.00 -0.60 0.00 0.00 56.93 55.17 1weq s PHE 38 Cb -0.18 -1.22 -0.00 0.00 0.51 0.00 0.00 43.02 42.12 1weq s PHE 38 CO -0.07 -0.12 -0.07 -1.21 0.70 0.00 0.00 175.22 174.45 1weq s GLU 39 N -3.84 3.31 0.49 0.44 8.01 0.13 -4.84 118.70 122.40 1weq s GLU 39 Ca 0.31 -0.66 0.38 0.00 0.01 0.00 0.00 54.97 55.01 1weq s GLU 39 Cb 0.06 -2.92 1.56 0.00 -4.31 0.00 0.00 34.13 28.52 1weq s GLU 39 CO 0.15 -0.19 1.61 -0.44 0.01 0.00 0.00 175.26 176.39 1weq h ASP 40 N 8.06 0.13 -3.27 -0.19 3.32 -1.97 -3.29 116.42 119.20 1weq h ASP 40 Ca -0.42 0.08 -0.53 0.00 0.02 0.00 0.00 57.03 56.18 1weq h ASP 40 Cb 1.16 0.08 -0.40 0.00 0.22 0.00 0.00 39.33 40.39 1weq h ASP 40 CO 0.61 -0.12 -0.76 -1.83 -1.72 0.00 0.00 179.24 175.41 1weq s GLU 41 N -5.11 0.70 0.00 3.56 -1.05 -1.26 -4.95 118.70 110.59 1weq s GLU 41 Ca -0.06 -0.51 0.00 0.00 -0.15 0.00 0.00 54.97 54.25 1weq s GLU 41 Cb 0.29 -2.11 0.00 0.00 -0.44 0.00 0.00 34.13 31.86 1weq s GLU 41 CO 0.85 -0.67 0.00 0.41 0.95 0.00 0.00 175.26 176.80 1weq n GLY 42 N 5.02 2.12 0.32 -3.83 0.00 -1.24 -4.94 105.19 102.64 1weq n GLY 42 Ca -0.09 -1.45 0.02 0.00 0.00 0.00 0.00 46.02 44.51 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 0.70 -1.63 1.61 0.11 -1.99 -2.26 114.38 110.92 1weq h ARG 43 Ca 0.00 -0.06 -0.20 0.00 0.10 0.00 0.00 59.98 59.82 1weq h ARG 43 Cb 0.00 -0.15 -0.09 0.00 1.11 0.00 0.00 29.97 30.84 1weq h ARG 43 CO 0.00 0.50 0.26 0.91 0.10 0.00 0.00 179.97 181.74 1weq n TRP 44 N -4.42 0.99 -3.46 4.08 5.03 -1.26 -2.08 117.44 116.31 1weq n TRP 44 Ca 0.05 -1.56 -0.35 0.00 3.03 0.00 0.00 57.50 58.67 1weq n TRP 44 Cb 0.08 -0.76 -0.06 0.00 -1.03 0.00 0.00 31.31 29.54 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 -1.16 3.86 -0.17 -0.99 1.70 -0.85 0.19 118.95 121.53 1weq s ARG 45 Ca 0.20 0.33 -0.29 0.00 -0.47 0.00 0.00 55.73 55.49 1weq s ARG 45 Cb 0.16 -2.93 -0.03 0.00 -0.57 0.00 0.00 34.95 31.58 1weq s ARG 45 CO 0.00 0.50 1.50 -1.17 -1.08 0.00 0.00 175.30 175.04 1weq s LEU 46 N -2.04 4.08 -0.18 -1.89 2.96 -1.26 -3.08 118.68 117.27 1weq s LEU 46 Ca 0.37 1.76 -0.02 0.00 -0.22 0.00 0.00 54.13 56.02 1weq s LEU 46 Cb -0.14 -3.53 -0.00 0.00 0.50 0.00 0.00 46.19 43.01 1weq s LEU 46 CO 0.19 -1.02 -0.10 -0.63 -1.32 0.00 0.00 176.35 173.47 1weq s ILE 47 N 4.35 3.00 -0.13 6.68 1.01 -0.08 -4.95 121.20 131.08 1weq s ILE 47 Ca 0.66 -0.64 -0.07 0.00 0.00 0.00 0.00 60.65 60.59 1weq s ILE 47 Cb -0.25 -2.31 -0.04 0.00 0.01 0.00 0.00 42.46 39.86 1weq s ILE 47 CO 0.25 0.48 0.14 -0.76 0.00 0.00 0.00 174.94 175.05 1weq s LEU 48 N 1.06 4.37 0.96 2.97 1.43 -1.26 -2.35 118.68 125.85 1weq s LEU 48 Ca -0.00 0.44 -0.16 0.00 -1.03 0.00 0.00 54.13 53.38 1weq s LEU 48 Cb -0.15 -2.08 -0.09 0.00 0.03 0.00 0.00 46.19 43.91 1weq s LEU 48 CO -0.02 0.38 -0.37 0.00 0.23 0.00 0.00 176.35 176.57 1weq n ALA 50 N -2.82 1.70 0.01 0.00 0.00 -0.77 -3.26 120.51 115.37 1weq n ALA 50 Ca 0.01 -0.74 -0.10 0.00 0.00 0.00 0.00 53.44 52.61 1weq n ALA 50 Cb 0.55 0.17 -0.04 0.00 0.00 0.00 0.00 19.45 20.13 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 -0.31 0.83 0.00 0.00 2.02 -1.93 -3.37 112.91 110.16 1weq h THR 51 Ca -0.43 0.00 -0.19 0.00 0.77 0.00 0.00 66.41 66.57 1weq h THR 51 Cb 1.52 0.83 -0.03 0.00 -1.74 0.00 0.00 68.15 68.73 1weq h THR 51 CO -0.16 0.00 -1.66 0.00 0.37 0.00 0.00 175.52 174.07 1weq n GLY 53 N 2.62 0.37 0.59 0.00 0.00 -1.20 -5.00 105.19 102.57 1weq n GLY 53 Ca -0.22 -0.36 0.00 0.00 0.00 0.00 0.00 46.02 45.44 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 -1.37 1.67 -4.81 1.61 2.88 -1.26 -4.81 113.62 107.52 1weq n SER 54 Ca -0.04 0.00 -0.32 0.00 -1.33 0.00 0.00 58.87 57.18 1weq n SER 54 Cb 0.52 0.00 0.01 0.00 -0.75 0.00 0.00 64.21 63.99 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 -1.93 3.09 -0.13 0.66 3.76 -1.26 -4.74 115.29 114.74 1weq s HIS 55 Ca 0.00 1.49 -0.05 0.00 -0.15 0.00 0.00 55.06 56.35 1weq s HIS 55 Cb 0.00 -2.96 0.06 0.00 1.11 0.00 0.00 32.58 30.79 1weq s HIS 55 CO 0.00 -0.99 0.28 0.20 -0.85 0.00 0.00 174.74 173.37 1weq s GLY 56 N -2.93 -0.15 0.25 -2.22 0.00 -1.26 -2.53 107.32 98.48 1weq s GLY 56 Ca 0.62 1.02 -0.12 0.00 0.00 0.00 0.00 44.72 46.24 1weq s GLY 56 CO 0.38 1.78 0.46 -1.08 0.00 0.00 0.00 173.10 174.63 1weq s THR 57 N 2.05 0.00 0.99 0.90 -1.32 -0.99 -2.11 115.64 115.15 1weq s THR 57 Ca -0.03 -1.44 -0.12 0.00 -1.21 0.00 0.00 61.69 58.89 1weq s THR 57 Cb -0.11 -2.23 0.18 0.00 -1.51 0.00 0.00 72.50 68.83 1weq s THR 57 CO -0.09 0.00 1.08 -1.00 -2.21 0.00 0.00 174.62 172.40 1weq s HIS 58 N -4.00 2.04 -0.00 9.09 0.09 -1.26 -0.90 115.29 120.35 1weq s HIS 58 Ca 0.23 1.13 -0.01 0.00 -0.00 0.00 0.00 55.06 56.41 1weq s HIS 58 Cb -0.00 -3.21 -0.01 0.00 -0.00 0.00 0.00 32.58 29.36 1weq s HIS 58 CO 0.09 -2.88 0.42 -0.09 -0.00 0.00 0.00 174.74 172.29 1weq h ARG 59 N -1.89 -0.04 -0.86 1.40 1.12 -1.35 -3.14 114.38 109.62 1weq h ARG 59 Ca -0.54 0.00 0.07 0.00 -1.11 0.00 0.00 59.98 58.40 1weq h ARG 59 Cb 1.31 0.01 -0.06 0.00 -0.01 0.00 0.00 29.97 31.22 1weq h ARG 59 CO 0.55 -0.03 0.53 0.22 -3.11 0.00 0.00 179.97 178.13 1weq h ASP 60 N -0.09 0.83 -1.03 -3.80 1.82 -1.90 -1.59 116.42 110.66 1weq h ASP 60 Ca -0.00 0.02 0.27 0.00 -0.39 0.00 0.00 57.03 56.92 1weq h ASP 60 Cb 0.03 -0.15 -0.11 0.00 0.68 0.00 0.00 39.33 39.78 1weq h ASP 60 CO 0.01 0.52 0.64 0.00 -1.61 0.00 0.00 179.24 178.80 1weq n SER 62 N -4.77 3.20 -3.63 0.00 7.64 -0.60 -3.61 113.62 111.85 1weq n SER 62 Ca 0.27 -2.41 -0.29 0.00 1.01 0.00 0.00 58.87 57.45 1weq n SER 62 Cb 0.84 -0.59 -0.05 0.00 -1.01 0.00 0.00 64.21 63.40 1weq n SER 62 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 1weq n SER 63 N 0.08 -1.34 -3.26 6.43 2.88 0.21 -4.86 113.62 113.76 1weq n SER 63 Ca 0.15 -0.79 -0.20 0.00 -1.33 0.00 0.00 58.87 56.71 1weq n SER 63 Cb 0.80 -1.18 0.14 0.00 -0.75 0.00 0.00 64.21 63.22 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 -3.10 0.00 -4.90 2.46 4.77 -1.22 -5.06 117.00 109.95 1weq n LEU 64 Ca 0.08 -0.94 -0.28 0.00 -0.03 0.00 0.00 56.01 54.84 1weq n LEU 64 Cb 0.36 -0.68 -0.01 0.00 -2.33 0.00 0.00 43.42 40.76 1weq n LEU 64 CO 0.65 -1.23 0.42 -0.13 -1.33 0.00 0.00 177.39 175.78 1weq s ARG 65 N -4.90 3.58 0.07 3.23 0.52 -1.26 -4.89 118.95 115.30 1weq s ARG 65 Ca 0.50 0.21 0.17 0.00 -0.52 0.00 0.00 55.73 56.08 1weq s ARG 65 Cb -0.02 -2.40 0.71 0.00 0.52 0.00 0.00 34.95 33.76 1weq s ARG 65 CO 0.35 -0.15 1.52 -0.35 0.02 0.00 0.00 175.30 176.70 1weq n PRO 66 N -2.04 0.05 -2.63 3.54 -0.04 -1.26 -2.98 135.00 129.63 1weq n PRO 66 Ca 0.00 0.30 -0.07 0.00 -0.04 0.00 0.00 63.50 63.70 1weq n PRO 66 Cb 0.55 -1.60 0.04 0.00 -0.04 0.00 0.00 33.50 32.45 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 -1.70 2.40 -4.89 3.54 4.13 -1.26 -5.10 115.26 112.38 1weq n ASN 67 Ca 0.03 -2.51 -0.29 0.00 1.68 0.00 0.00 54.58 53.49 1weq n ASN 67 Cb 0.18 -0.45 0.03 0.00 -1.54 0.00 0.00 39.78 38.00 1weq n ASN 67 CO 0.00 0.00 0.00 -0.55 0.28 0.00 0.00 177.26 176.99 1weq s SER 68 N -3.70 5.84 0.00 6.41 0.15 -1.16 -5.02 113.70 116.22 1weq s SER 68 Ca 0.33 1.11 0.00 0.00 0.70 0.00 0.00 55.95 58.09 1weq s SER 68 Cb 0.35 -2.10 0.00 0.00 -1.71 0.00 0.00 66.02 62.57 1weq s SER 68 CO -0.02 -1.03 0.00 0.29 1.20 0.00 0.00 173.24 173.68 1weq n LYS 69 N -2.74 0.00 -5.19 5.44 5.02 -1.26 -5.04 118.16 114.39 1weq n LYS 69 Ca 0.05 0.00 -0.31 0.00 -2.02 0.00 0.00 58.31 56.04 1weq n LYS 69 Cb 0.56 -0.28 -0.16 0.00 -0.02 0.00 0.00 35.03 35.13 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 -1.94 2.49 0.11 1.97 -2.85 -1.26 -5.09 119.74 113.17 1weq s LYS 70 Ca 0.00 -0.85 0.08 0.00 -1.00 0.00 0.00 55.97 54.20 1weq s LYS 70 Cb 0.00 -2.08 -0.04 0.00 -2.06 0.00 0.00 37.83 33.66 1weq s LYS 70 CO 0.00 0.33 -0.21 -0.46 0.10 0.00 0.00 175.35 175.11 1weq s TRP 71 N -0.06 1.81 0.11 1.78 -0.00 -1.26 -5.03 118.94 116.30 1weq s TRP 71 Ca -0.06 -0.43 0.09 0.00 -0.00 0.00 0.00 56.10 55.71 1weq s TRP 71 Cb -0.14 -0.98 -0.04 0.00 -0.00 0.00 0.00 33.47 32.31 1weq s TRP 71 CO 0.04 0.23 -0.20 -1.21 -0.00 0.00 0.00 176.95 175.82 1weq s GLU 72 N -2.07 1.75 0.75 5.86 8.01 -1.26 -1.85 118.70 129.88 1weq s GLU 72 Ca 0.08 -1.19 -0.10 0.00 0.01 0.00 0.00 54.97 53.77 1weq s GLU 72 Cb -0.09 -2.08 0.06 0.00 -4.31 0.00 0.00 34.13 27.70 1weq s GLU 72 CO 0.05 0.48 1.11 0.00 0.01 0.00 0.00 175.26 176.91 1weq h ASN 74 N -0.81 -0.48 -0.94 0.00 -1.24 -1.91 0.24 115.58 110.43 1weq h ASN 74 Ca -0.45 0.05 0.29 0.00 0.71 0.00 0.00 56.30 56.90 1weq h ASN 74 Cb 1.30 0.18 -0.16 0.00 0.73 0.00 0.00 38.32 40.37 1weq h ASN 74 CO 0.64 -0.26 0.26 -0.08 -1.29 0.00 0.00 177.43 176.70 1weq h GLU 75 N -0.36 0.12 0.06 6.67 4.22 -1.95 0.71 114.58 124.06 1weq h GLU 75 Ca 0.02 -0.01 -0.15 0.00 0.08 0.00 0.00 59.36 59.30 1weq h GLU 75 Cb 0.36 -0.03 0.01 0.00 0.50 0.00 0.00 28.75 29.60 1weq h GLU 75 CO -0.08 0.08 -0.61 0.00 -2.18 0.00 0.00 179.01 176.22 1weq n LEU 77 N -4.24 1.06 0.00 0.00 4.77 0.78 -4.81 117.00 114.55 1weq n LEU 77 Ca -0.12 0.53 0.03 0.00 -0.03 0.00 0.00 56.01 56.42 1weq n LEU 77 Cb 0.71 -1.25 0.16 0.00 -2.33 0.00 0.00 43.42 40.70 1weq n LEU 77 CO 0.46 -3.05 0.39 -0.81 -1.33 0.00 0.00 177.39 173.04 1weq n PRO 78 N -1.25 0.49 -4.03 3.23 -0.04 -1.26 -4.73 135.00 127.41 1weq n PRO 78 Ca 0.10 0.00 -0.28 0.00 -0.04 0.00 0.00 63.50 63.27 1weq n PRO 78 Cb 0.51 -1.17 -0.05 0.00 -0.04 0.00 0.00 33.50 32.75 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 3.68 0.28 0.55 0.00 -1.26 -5.12 121.76 117.89 1weq s ALA 79 Ca 0.08 -1.07 -0.09 0.00 0.00 0.00 0.00 51.96 50.88 1weq s ALA 79 Cb 0.04 -1.51 -0.00 0.00 0.00 0.00 0.00 23.12 21.64 1weq s ALA 79 CO 0.06 0.64 0.46 0.45 0.00 0.00 0.00 175.76 177.37 1weq s SER 80 N -2.80 0.25 0.26 0.00 0.15 -1.26 -4.63 113.70 105.67 1weq s SER 80 Ca 0.31 -1.16 0.03 0.00 0.70 0.00 0.00 55.95 55.83 1weq s SER 80 Cb -0.11 0.61 0.03 0.00 -1.71 0.00 0.00 66.02 64.84 1weq s SER 80 CO 0.24 -1.20 0.25 0.61 1.20 0.00 0.00 173.24 174.35 1weq n GLY 81 N -0.44 2.58 0.07 9.45 0.00 -1.26 -5.06 105.19 110.53 1weq n GLY 81 Ca -0.01 -2.21 -0.13 0.00 0.00 0.00 0.00 46.02 43.67 1weq n GLY 81 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1weq h PRO 82 N 0.00 -0.05 -3.60 1.61 0.13 -2.09 -3.45 132.00 124.56 1weq h PRO 82 Ca -0.15 0.00 -0.36 0.00 -0.87 0.00 0.00 66.00 64.63 1weq h PRO 82 Cb 0.58 0.01 -0.36 0.00 0.13 0.00 0.00 31.00 31.37 1weq h PRO 82 CO 0.23 0.41 -0.75 0.45 -0.23 0.00 0.00 178.00 178.11 1weq s SER 83 N -5.62 0.74 -0.40 1.44 0.15 -1.26 -5.09 113.70 103.66 1weq s SER 83 Ca -0.15 -0.00 -0.28 0.00 0.70 0.00 0.00 55.95 56.21 1weq s SER 83 Cb 0.02 -0.22 -0.08 0.00 -1.71 0.00 0.00 66.02 64.03 1weq s SER 83 CO 0.65 -0.15 2.33 -0.24 1.20 0.00 0.00 173.24 177.02 1weq n SER 84 N 4.58 2.51 0.00 5.45 2.88 -1.26 -5.26 113.62 122.52 1weq n SER 84 Ca -0.18 -0.07 0.14 0.00 -1.33 0.00 0.00 58.87 57.43 1weq n SER 84 Cb 0.50 -1.49 0.84 0.00 -0.75 0.00 0.00 64.21 63.31 1weq n SER 84 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42