#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kx8 n VAL 7 N 0.00 0.66 0.00 5.15 0.31 -1.26 -1.31 118.33 121.89 3kx8 n VAL 7 Ca 0.00 -0.17 0.00 0.00 -0.01 0.00 0.00 64.34 64.16 3kx8 n VAL 7 Cb 0.00 -1.40 0.00 0.00 -0.91 0.00 0.00 33.84 31.53 3kx8 n VAL 7 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3kx8 n GLY 8 N 2.47 1.67 3.72 2.92 0.00 0.15 -5.01 105.19 111.10 3kx8 n GLY 8 Ca 0.14 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.73 3kx8 n GLY 8 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 3kx8 n GLU 9 N -2.00 2.67 -4.65 1.61 -0.00 -0.42 -4.75 120.64 113.09 3kx8 n GLU 9 Ca 0.00 0.96 -0.32 0.00 -0.00 0.00 0.00 57.16 57.80 3kx8 n GLU 9 Cb 0.00 -2.77 -0.12 0.00 -0.00 0.00 0.00 31.44 28.55 3kx8 n GLU 9 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.13 178.16 3kx8 s ARG 10 N 0.62 2.37 -0.01 3.44 0.52 -1.26 -1.52 118.95 123.10 3kx8 s ARG 10 Ca 0.72 -0.81 0.02 0.00 -0.52 0.00 0.00 55.73 55.14 3kx8 s ARG 10 Cb -0.53 -2.35 0.00 0.00 0.52 0.00 0.00 34.95 32.59 3kx8 s ARG 10 CO 0.38 0.59 -0.06 0.12 0.02 0.00 0.00 175.30 176.34 3kx8 s PHE 11 N -0.90 0.63 0.12 -0.53 2.19 -0.06 -5.00 117.98 114.43 3kx8 s PHE 11 Ca 0.15 -0.13 0.09 0.00 0.33 0.00 0.00 56.93 57.37 3kx8 s PHE 11 Cb -0.11 -0.44 -0.04 0.00 -1.31 0.00 0.00 43.02 41.12 3kx8 s PHE 11 CO 0.05 -0.05 -0.24 0.99 1.83 0.00 0.00 175.22 177.81 3kx8 s THR 12 N 0.05 1.96 -0.19 0.12 2.01 -1.26 -0.99 115.64 117.35 3kx8 s THR 12 Ca -0.00 -1.65 -0.05 0.00 0.31 0.00 0.00 61.69 60.29 3kx8 s THR 12 Cb -0.05 -1.76 0.09 0.00 0.01 0.00 0.00 72.50 70.79 3kx8 s THR 12 CO -0.00 -0.00 0.36 -2.28 -0.69 0.00 0.00 174.62 172.01 3kx8 s HIS 13 N -1.15 -0.68 0.02 4.92 2.46 -0.42 -5.00 115.29 115.45 3kx8 s HIS 13 Ca 0.10 1.18 0.01 0.00 0.47 0.00 0.00 55.06 56.82 3kx8 s HIS 13 Cb -0.10 0.13 -0.04 0.00 -0.13 0.00 0.00 32.58 32.44 3kx8 s HIS 13 CO 0.05 -0.50 0.07 -0.51 -2.47 0.00 0.00 174.74 171.38 3kx8 s ASP 14 N 2.54 5.54 -0.24 9.88 1.01 -1.26 -0.70 116.67 133.44 3kx8 s ASP 14 Ca 0.02 0.08 -0.04 0.00 0.71 0.00 0.00 52.55 53.31 3kx8 s ASP 14 Cb -0.13 -1.54 0.13 0.00 1.01 0.00 0.00 42.92 42.39 3kx8 s ASP 14 CO -0.12 0.24 0.45 0.12 0.21 0.00 0.00 175.17 176.07 3kx8 s PHE 15 N -1.23 -0.98 -0.13 4.23 5.36 0.37 -4.98 117.98 120.63 3kx8 s PHE 15 Ca 0.24 1.33 -0.29 0.00 -0.96 0.00 0.00 56.93 57.25 3kx8 s PHE 15 Cb -0.12 0.27 -0.02 0.00 -0.34 0.00 0.00 43.02 42.81 3kx8 s PHE 15 CO 0.16 -0.66 1.21 0.08 -1.46 0.00 0.00 175.22 174.55 3kx8 s VAL 16 N 2.65 4.33 -0.20 3.12 1.01 -1.26 1.00 120.40 131.04 3kx8 s VAL 16 Ca 0.08 1.62 -0.29 0.00 0.00 0.00 0.00 61.98 63.38 3kx8 s VAL 16 Cb -0.14 -4.04 -0.02 0.00 0.00 0.00 0.00 36.38 32.17 3kx8 s VAL 16 CO -0.16 -0.08 1.49 -0.69 0.00 0.00 0.00 175.10 175.66 3kx8 s VAL 17 N 2.92 3.87 0.50 2.92 1.01 0.44 -4.90 120.40 127.17 3kx8 s VAL 17 Ca 0.54 1.01 -0.05 0.00 0.00 0.00 0.00 61.98 63.48 3kx8 s VAL 17 Cb -0.22 -3.80 -0.02 0.00 0.00 0.00 0.00 36.38 32.33 3kx8 s VAL 17 CO 0.17 -0.26 0.80 -2.16 0.00 0.00 0.00 175.10 173.66 3kx8 s PRO 18 N 4.24 3.37 0.62 2.72 0.04 -1.26 0.17 135.00 144.90 3kx8 s PRO 18 Ca 0.66 0.11 0.32 0.00 0.04 0.00 0.00 61.00 62.13 3kx8 s PRO 18 Cb -0.24 -2.36 1.84 0.00 0.04 0.00 0.00 34.50 33.77 3kx8 s PRO 18 CO 0.25 -0.32 2.15 -1.35 0.04 0.00 0.00 177.00 177.77 3kx8 h PRO 19 N 0.14 0.00 -0.54 0.56 0.11 -1.95 -2.25 132.00 128.07 3kx8 h PRO 19 Ca -0.47 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.64 3kx8 h PRO 19 Cb 1.22 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.33 3kx8 h PRO 19 CO 0.61 0.00 0.00 -2.39 -0.21 0.00 0.00 178.00 176.01 3kx8 n HIS 20 N -3.54 0.77 -1.24 0.65 1.44 -1.26 -3.67 115.22 108.37 3kx8 n HIS 20 Ca -0.00 -0.32 -0.01 0.00 -2.01 0.00 0.00 57.72 55.37 3kx8 n HIS 20 Cb 0.25 -0.11 0.23 0.00 0.12 0.00 0.00 29.99 30.47 3kx8 n HIS 20 CO 0.00 0.00 0.00 1.63 -2.81 0.00 0.00 176.34 175.16 3kx8 n LYS 21 N 0.60 2.40 -2.40 -1.40 4.76 -0.85 -4.76 118.16 116.51 3kx8 n LYS 21 Ca 0.15 -3.04 -0.24 0.00 -2.87 0.00 0.00 58.31 52.31 3kx8 n LYS 21 Cb 0.50 -1.89 0.05 0.00 -1.84 0.00 0.00 35.03 31.85 3kx8 n LYS 21 CO 0.00 0.00 0.00 0.95 -1.37 0.00 0.00 177.40 176.98 3kx8 s THR 22 N -3.08 2.63 0.21 -0.18 -4.23 -1.24 -2.40 115.64 107.35 3kx8 s THR 22 Ca 0.45 -0.38 -0.12 0.00 -1.18 0.00 0.00 61.69 60.47 3kx8 s THR 22 Cb 0.39 -3.07 0.22 0.00 1.34 0.00 0.00 72.50 71.38 3kx8 s THR 22 CO 0.05 -0.07 1.64 0.58 -0.54 0.00 0.00 174.62 176.28 3kx8 h VAL 23 N -0.29 0.42 0.00 2.29 2.07 -1.63 -1.05 116.25 118.07 3kx8 h VAL 23 Ca -0.44 -0.02 0.00 0.00 0.82 0.00 0.00 66.70 67.06 3kx8 h VAL 23 Cb 1.30 0.36 0.00 0.00 -1.52 0.00 0.00 31.29 31.43 3kx8 h VAL 23 CO 0.58 0.01 0.00 0.08 0.02 0.00 0.00 177.57 178.25 3kx8 h ARG 24 N 0.05 0.00 0.00 1.57 0.11 -1.88 -2.42 114.38 111.81 3kx8 h ARG 24 Ca 0.32 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.40 3kx8 h ARG 24 Cb 0.51 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.59 3kx8 h ARG 24 CO -0.60 0.00 -1.00 0.72 0.10 0.00 0.00 179.97 179.20 3kx8 n HIS 25 N -2.60 0.78 -0.01 4.08 8.25 -0.41 -2.93 115.22 122.37 3kx8 n HIS 25 Ca 0.00 0.23 -0.12 0.00 -0.26 0.00 0.00 57.72 57.57 3kx8 n HIS 25 Cb 0.18 -0.83 -0.06 0.00 1.12 0.00 0.00 29.99 30.39 3kx8 n HIS 25 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 3kx8 h LEU 26 N 0.00 0.13 -6.93 2.41 5.85 -1.29 -3.39 115.31 112.09 3kx8 h LEU 26 Ca 0.00 -0.17 -0.61 0.00 0.84 0.00 0.00 57.88 57.94 3kx8 h LEU 26 Cb 0.93 -0.03 -0.40 0.00 0.37 0.00 0.00 40.66 41.53 3kx8 h LEU 26 CO 0.00 0.27 -0.75 -0.31 -0.34 0.00 0.00 178.44 177.30 3kx8 s TYR 27 N -5.51 1.85 0.46 1.25 2.02 -1.24 -4.94 117.35 111.24 3kx8 s TYR 27 Ca -0.14 -2.35 0.41 0.00 -0.37 0.00 0.00 57.07 54.62 3kx8 s TYR 27 Cb 0.06 -1.77 2.07 0.00 -0.40 0.00 0.00 41.96 41.91 3kx8 s TYR 27 CO 0.69 -0.78 2.23 -1.35 -1.57 0.00 0.00 175.55 174.77 3kx8 h PRO 28 N 6.71 0.00 0.00 -1.71 0.11 -1.73 -2.07 132.00 133.31 3kx8 h PRO 28 Ca 0.01 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.12 3kx8 h PRO 28 Cb 0.93 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.04 3kx8 h PRO 28 CO 0.46 0.00 0.00 0.93 -0.21 0.00 0.00 178.00 179.18 3kx8 h GLU 29 N 0.00 0.00 -4.51 1.05 3.07 -1.92 -3.44 114.58 108.83 3kx8 h GLU 29 Ca 0.00 0.00 -0.72 0.00 -0.50 0.00 0.00 59.36 58.14 3kx8 h GLU 29 Cb 0.16 0.00 -0.21 0.00 -0.84 0.00 0.00 28.75 27.86 3kx8 h GLU 29 CO 0.00 0.00 -0.27 0.45 -1.40 0.00 0.00 179.01 177.79 3kx8 s SER 30 N -5.00 6.16 0.28 1.42 0.15 -0.78 -4.92 113.70 111.01 3kx8 s SER 30 Ca -0.01 -1.11 -0.03 0.00 0.70 0.00 0.00 55.95 55.50 3kx8 s SER 30 Cb 0.10 -2.20 0.38 0.00 -1.71 0.00 0.00 66.02 62.59 3kx8 s SER 30 CO 0.42 -0.65 1.94 -0.65 1.20 0.00 0.00 173.24 175.50 3kx8 h PRO 31 N 8.77 1.18 -0.36 5.44 0.11 -1.87 -2.29 132.00 142.98 3kx8 h PRO 31 Ca -0.28 -0.07 0.01 0.00 0.11 0.00 0.00 66.00 65.78 3kx8 h PRO 31 Cb 1.11 -0.27 -0.02 0.00 0.11 0.00 0.00 31.00 31.94 3kx8 h PRO 31 CO 0.86 0.78 0.24 0.93 -0.21 0.00 0.00 178.00 180.60 3kx8 h GLU 32 N 1.21 0.42 0.00 1.05 3.07 -1.96 -2.53 114.58 115.85 3kx8 h GLU 32 Ca 0.36 -0.03 0.00 0.00 -0.50 0.00 0.00 59.36 59.19 3kx8 h GLU 32 Cb -0.07 -0.10 0.00 0.00 -0.84 0.00 0.00 28.75 27.75 3kx8 h GLU 32 CO -0.09 0.28 -0.88 0.74 -1.40 0.00 0.00 179.01 177.66 3kx8 h PHE 33 N 0.44 0.00 -0.24 4.33 0.05 -1.79 -3.41 116.94 116.31 3kx8 h PHE 33 Ca 0.14 0.00 0.07 0.00 3.82 0.00 0.00 57.97 62.00 3kx8 h PHE 33 Cb 0.02 0.00 -0.01 0.00 2.00 0.00 0.00 35.95 37.96 3kx8 h PHE 33 CO -0.00 0.00 0.26 0.00 -0.18 0.00 0.00 178.31 178.39 3kx8 h ALA 34 N 2.22 1.90 -0.41 2.45 0.00 -0.96 -0.87 119.26 123.59 3kx8 h ALA 34 Ca 0.00 -0.01 -0.31 0.00 0.00 0.00 0.00 54.91 54.59 3kx8 h ALA 34 Cb 0.89 0.02 -0.32 0.00 0.00 0.00 0.00 17.79 18.38 3kx8 h ALA 34 CO 0.00 -0.38 -0.84 -0.85 0.00 0.00 0.00 179.25 177.18 3kx8 n GLU 35 N -3.81 2.28 -1.54 0.00 0.00 -1.26 -4.92 120.64 111.38 3kx8 n GLU 35 Ca 0.03 -3.55 -0.33 0.00 0.00 0.00 0.00 57.16 53.31 3kx8 n GLU 35 Cb 0.40 -1.70 0.07 0.00 0.00 0.00 0.00 31.44 30.21 3kx8 n GLU 35 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.13 177.07 3kx8 s PHE 36 N -3.12 2.49 0.51 -1.84 0.40 -0.33 -5.01 117.98 111.08 3kx8 s PHE 36 Ca 0.41 1.57 -0.21 0.00 -0.60 0.00 0.00 56.93 58.09 3kx8 s PHE 36 Cb 0.38 -3.18 -0.08 0.00 0.51 0.00 0.00 43.02 40.64 3kx8 s PHE 36 CO -0.03 -1.88 0.95 -2.30 0.70 0.00 0.00 175.22 172.66 3kx8 n PRO 37 N -2.81 1.11 -2.11 0.24 -0.02 -1.26 -4.85 135.00 125.29 3kx8 n PRO 37 Ca 0.10 0.41 -0.37 0.00 -2.02 0.00 0.00 63.50 61.62 3kx8 n PRO 37 Cb 0.52 -2.07 -0.03 0.00 -0.02 0.00 0.00 33.50 31.90 3kx8 n PRO 37 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 3kx8 n GLU 38 N -0.33 2.35 -4.28 -0.52 -0.58 -1.26 -4.51 120.64 111.51 3kx8 n GLU 38 Ca 0.11 -2.72 -0.17 0.00 -0.42 0.00 0.00 57.16 53.96 3kx8 n GLU 38 Cb 0.43 -3.49 -0.11 0.00 -0.57 0.00 0.00 31.44 27.71 3kx8 n GLU 38 CO 0.00 0.00 0.00 0.14 -0.48 0.00 0.00 177.13 176.79 3kx8 s VAL 39 N 6.77 1.43 -0.14 2.62 -7.23 -1.26 -4.38 120.40 118.20 3kx8 s VAL 39 Ca 0.59 -1.95 -0.32 0.00 -1.81 0.00 0.00 61.98 58.49 3kx8 s VAL 39 Cb 0.05 -1.77 -0.10 0.00 0.56 0.00 0.00 36.38 35.12 3kx8 s VAL 39 CO 0.09 -0.54 2.02 0.33 -0.31 0.00 0.00 175.10 176.69 3kx8 n PHE 40 N 0.09 2.16 -2.38 2.82 7.35 0.89 -1.98 117.46 126.41 3kx8 n PHE 40 Ca -0.12 -0.04 -0.38 0.00 -0.76 0.00 0.00 57.45 56.15 3kx8 n PHE 40 Cb 0.59 -2.68 -0.03 0.00 0.35 0.00 0.00 39.48 37.71 3kx8 n PHE 40 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 3kx8 s ALA 41 N 5.61 3.11 0.22 3.13 0.00 -1.01 -4.74 121.76 128.07 3kx8 s ALA 41 Ca 0.97 0.87 -0.08 0.00 0.00 0.00 0.00 51.96 53.71 3kx8 s ALA 41 Cb -0.60 -3.34 0.29 0.00 0.00 0.00 0.00 23.12 19.47 3kx8 s ALA 41 CO 0.46 -0.43 1.78 1.15 0.00 0.00 0.00 175.76 178.72 3kx8 h THR 42 N 2.23 0.86 -0.48 0.00 2.02 -1.93 -1.81 112.91 113.79 3kx8 h THR 42 Ca -0.49 -0.19 0.06 0.00 0.77 0.00 0.00 66.41 66.56 3kx8 h THR 42 Cb 1.23 0.24 -0.03 0.00 -1.74 0.00 0.00 68.15 67.86 3kx8 h THR 42 CO 0.62 0.10 0.32 1.23 0.37 0.00 0.00 175.52 178.17 3kx8 h GLY 43 N 0.56 0.53 -1.88 2.16 0.00 -1.99 0.11 103.07 102.57 3kx8 h GLY 43 Ca 0.32 -0.17 0.00 0.00 0.00 0.00 0.00 47.33 47.48 3kx8 h GLY 43 CO -0.26 0.14 0.00 0.69 0.00 0.00 0.00 176.54 177.11 3kx8 n PHE 44 N -4.48 0.00 0.00 5.60 3.72 -0.68 -2.24 117.46 119.39 3kx8 n PHE 44 Ca 0.06 -0.31 0.00 0.00 -0.05 0.00 0.00 57.45 57.15 3kx8 n PHE 44 Cb 0.23 -0.19 0.00 0.00 -0.94 0.00 0.00 39.48 38.58 3kx8 n PHE 44 CO 0.00 0.00 0.00 0.28 -0.05 0.00 0.00 176.76 176.99 3kx8 n VAL 46 N 0.58 0.00 0.01 -4.37 0.31 0.39 -1.07 118.33 114.19 3kx8 n VAL 46 Ca 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 64.34 64.35 3kx8 n VAL 46 Cb 0.34 0.00 0.36 0.00 -0.91 0.00 0.00 33.84 33.63 3kx8 n VAL 46 CO 0.00 0.00 0.00 1.23 -1.32 0.00 0.00 176.83 176.74 3kx8 h GLY 47 N 0.00 0.55 -1.94 2.92 0.00 -1.70 -0.93 103.07 101.97 3kx8 h GLY 47 Ca 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 47.33 47.06 3kx8 h GLY 47 CO 0.00 0.25 0.00 -0.10 0.00 0.00 0.00 176.54 176.69 3kx8 n LEU 48 N -4.37 1.74 0.00 3.11 7.94 -0.23 -1.71 117.00 123.48 3kx8 n LEU 48 Ca 0.02 -0.87 0.00 0.00 -1.11 0.00 0.00 56.01 54.05 3kx8 n LEU 48 Cb 0.16 -0.30 0.00 0.00 0.53 0.00 0.00 43.42 43.81 3kx8 n LEU 48 CO 0.37 0.29 0.00 -0.62 -1.11 0.00 0.00 177.39 176.32 3kx8 n GLU 50 N 0.67 0.00 -0.17 1.96 1.02 -0.36 -2.30 120.64 121.46 3kx8 n GLU 50 Ca 0.00 0.00 -0.08 0.00 -0.02 0.00 0.00 57.16 57.06 3kx8 n GLU 50 Cb 0.29 0.00 0.01 0.00 -0.02 0.00 0.00 31.44 31.73 3kx8 n GLU 50 CO 0.00 0.00 0.00 2.35 1.18 0.00 0.00 177.13 180.66 3kx8 h TRP 51 N 0.00 0.69 -0.52 -0.32 7.01 -1.59 0.26 115.95 121.48 3kx8 h TRP 51 Ca 0.00 -0.02 0.09 0.00 2.11 0.00 0.00 58.89 61.07 3kx8 h TRP 51 Cb 0.00 -0.22 -0.08 0.00 -2.10 0.00 0.00 29.16 26.76 3kx8 h TRP 51 CO 0.00 0.52 0.07 0.00 -2.79 0.00 0.00 178.44 176.24 3kx8 h ALA 52 N 1.11 0.56 -0.48 2.65 0.00 -1.74 -0.85 119.26 120.51 3kx8 h ALA 52 Ca 0.17 0.13 -0.13 0.00 0.00 0.00 0.00 54.91 55.08 3kx8 h ALA 52 Cb 0.06 0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 3kx8 h ALA 52 CO -0.03 -0.34 -0.20 0.00 0.00 0.00 0.00 179.25 178.69 3kx8 h VAL 54 N 0.84 1.19 -0.52 0.00 2.07 -0.61 -2.95 116.25 116.26 3kx8 h VAL 54 Ca 0.11 -0.36 -0.12 0.00 0.82 0.00 0.00 66.70 67.15 3kx8 h VAL 54 Cb 0.76 0.18 -0.02 0.00 -1.52 0.00 0.00 31.29 30.69 3kx8 h VAL 54 CO 0.06 0.18 -0.16 0.03 0.02 0.00 0.00 177.57 177.71 3kx8 h ARG 55 N 0.95 1.02 0.00 1.57 3.08 -0.94 -2.51 114.38 117.54 3kx8 h ARG 55 Ca 0.25 -0.40 0.00 0.00 0.07 0.00 0.00 59.98 59.90 3kx8 h ARG 55 Cb -0.09 -0.05 0.00 0.00 0.08 0.00 0.00 29.97 29.91 3kx8 h ARG 55 CO -0.05 1.09 0.00 0.00 -1.07 0.00 0.00 179.97 179.94 3kx8 n ALA 56 N -2.51 1.02 0.00 0.04 0.00 -0.37 -4.50 120.51 114.20 3kx8 n ALA 56 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.45 3kx8 n ALA 56 Cb 0.43 -0.97 0.00 0.00 0.00 0.00 0.00 19.45 18.91 3kx8 n ALA 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kx8 n ALA 58 N 0.39 0.00 0.27 0.00 0.00 -0.95 -4.79 120.51 115.42 3kx8 n ALA 58 Ca 0.00 0.00 0.09 0.00 0.00 0.00 0.00 53.44 53.53 3kx8 n ALA 58 Cb 0.00 0.00 0.44 0.00 0.00 0.00 0.00 19.45 19.89 3kx8 n ALA 58 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 3kx8 n PRO 59 N 0.00 0.13 0.00 0.00 -0.02 -1.26 -2.70 135.00 131.14 3kx8 n PRO 59 Ca 0.00 0.49 0.09 0.00 -2.02 0.00 0.00 63.50 62.06 3kx8 n PRO 59 Cb 0.00 -1.81 -0.02 0.00 -0.02 0.00 0.00 33.50 31.64 3kx8 n PRO 59 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 3kx8 n TYR 60 N -2.06 0.00 -2.95 6.00 4.01 -1.26 -4.95 117.16 115.94 3kx8 n TYR 60 Ca 0.01 0.00 -0.40 0.00 -0.16 0.00 0.00 57.90 57.35 3kx8 n TYR 60 Cb 0.12 0.00 -0.06 0.00 -0.31 0.00 0.00 39.34 39.09 3kx8 n TYR 60 CO 0.00 0.00 0.00 -0.51 -0.46 0.00 0.00 176.86 175.89 3kx8 s LEU 61 N -2.28 4.56 0.57 7.72 1.43 -1.10 -5.06 118.68 124.52 3kx8 s LEU 61 Ca 0.13 1.64 -0.12 0.00 -1.03 0.00 0.00 54.13 54.74 3kx8 s LEU 61 Cb 0.14 -3.32 -0.05 0.00 0.03 0.00 0.00 46.19 42.99 3kx8 s LEU 61 CO 0.50 0.15 0.99 -1.61 0.23 0.00 0.00 176.35 176.61 3kx8 s GLU 62 N -0.86 3.71 0.45 1.70 0.41 -1.26 -4.97 118.70 117.88 3kx8 s GLU 62 Ca 0.37 0.77 -0.24 0.00 -0.41 0.00 0.00 54.97 55.46 3kx8 s GLU 62 Cb -0.23 -2.13 -0.09 0.00 -1.78 0.00 0.00 34.13 29.91 3kx8 s GLU 62 CO 0.26 -0.43 1.27 -2.30 -0.49 0.00 0.00 175.26 173.57 3kx8 n PRO 63 N -2.30 1.84 -0.19 0.39 -0.02 -1.26 -1.75 135.00 131.71 3kx8 n PRO 63 Ca 0.06 0.66 0.00 0.00 -2.02 0.00 0.00 63.50 62.20 3kx8 n PRO 63 Cb 0.54 -2.41 0.00 0.00 -0.02 0.00 0.00 33.50 31.61 3kx8 n PRO 63 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kx8 n GLY 64 N 0.83 2.19 3.90 -1.23 0.00 -1.26 -5.03 105.19 104.58 3kx8 n GLY 64 Ca 0.08 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.76 3kx8 n GLY 64 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3kx8 s GLU 65 N -0.15 3.51 0.00 1.61 2.02 -0.72 -1.41 118.70 123.56 3kx8 s GLU 65 Ca 0.00 -0.23 0.00 0.00 0.02 0.00 0.00 54.97 54.76 3kx8 s GLU 65 Cb 0.00 -3.06 0.00 0.00 0.10 0.00 0.00 34.13 31.17 3kx8 s GLU 65 CO 0.00 0.64 0.00 0.41 0.02 0.00 0.00 175.26 176.33 3kx8 n GLY 66 N 0.84 4.57 3.17 -1.39 0.00 0.37 -4.82 105.19 107.93 3kx8 n GLY 66 Ca -0.09 -1.53 -0.11 0.00 0.00 0.00 0.00 46.02 44.29 3kx8 n GLY 66 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3kx8 s SER 67 N -0.01 0.03 0.08 1.61 1.04 -1.26 -0.55 113.70 114.65 3kx8 s SER 67 Ca 0.00 -0.34 0.08 0.00 0.48 0.00 0.00 55.95 56.17 3kx8 s SER 67 Cb 0.00 0.27 -0.03 0.00 0.10 0.00 0.00 66.02 66.36 3kx8 s SER 67 CO 0.00 -0.53 -0.21 -0.76 0.98 0.00 0.00 173.24 172.72 3kx8 s LEU 68 N -1.97 2.25 0.07 2.42 1.43 -0.75 -4.95 118.68 117.19 3kx8 s LEU 68 Ca -0.07 -0.63 -0.30 0.00 -1.03 0.00 0.00 54.13 52.10 3kx8 s LEU 68 Cb -0.02 -0.94 -0.06 0.00 0.03 0.00 0.00 46.19 45.21 3kx8 s LEU 68 CO -0.03 0.10 1.16 -0.83 0.23 0.00 0.00 176.35 176.99 3kx8 s GLY 69 N -1.66 2.53 -0.00 -3.19 0.00 -1.26 -1.06 107.32 102.68 3kx8 s GLY 69 Ca 0.07 0.82 0.05 0.00 0.00 0.00 0.00 44.72 45.65 3kx8 s GLY 69 CO 0.03 1.95 0.16 -1.30 0.00 0.00 0.00 173.10 173.94 3kx8 n THR 70 N 3.68 0.00 -3.60 0.90 -2.24 0.78 -4.93 114.28 108.87 3kx8 n THR 70 Ca 0.08 -0.28 -0.16 0.00 -2.27 0.00 0.00 64.05 61.42 3kx8 n THR 70 Cb 0.47 0.76 -0.07 0.00 -2.10 0.00 0.00 70.33 69.39 3kx8 n THR 70 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3kx8 s ALA 71 N -1.79 -1.68 -0.03 6.98 0.00 -1.18 -4.95 121.76 119.11 3kx8 s ALA 71 Ca 0.00 1.59 -0.01 0.00 0.00 0.00 0.00 51.96 53.54 3kx8 s ALA 71 Cb 0.03 -0.59 0.03 0.00 0.00 0.00 0.00 23.12 22.59 3kx8 s ALA 71 CO 0.19 -0.34 0.05 -1.50 0.00 0.00 0.00 175.76 174.16 3kx8 s ILE 72 N -0.37 -0.09 -0.32 0.00 1.10 -1.26 -1.54 121.20 118.72 3kx8 s ILE 72 Ca -0.05 0.34 -0.02 0.00 -0.51 0.00 0.00 60.65 60.40 3kx8 s ILE 72 Cb -0.03 -0.13 0.11 0.00 0.15 0.00 0.00 42.46 42.56 3kx8 s ILE 72 CO 0.05 0.14 0.14 0.00 -2.11 0.00 0.00 174.94 173.16 3kx8 s VAL 74 N 1.67 0.16 0.42 0.00 -7.23 -1.26 -0.75 120.40 113.41 3kx8 s VAL 74 Ca 0.11 -1.10 -0.07 0.00 -1.81 0.00 0.00 61.98 59.11 3kx8 s VAL 74 Cb -0.18 -0.54 -0.05 0.00 0.56 0.00 0.00 36.38 36.18 3kx8 s VAL 74 CO -0.25 -0.59 0.74 0.42 -0.31 0.00 0.00 175.10 175.11 3kx8 s THR 75 N -1.94 4.89 -0.34 5.32 -4.23 -0.57 -4.95 115.64 113.81 3kx8 s THR 75 Ca -0.11 0.29 0.00 0.00 -1.18 0.00 0.00 61.69 60.70 3kx8 s THR 75 Cb -0.06 -3.80 0.11 0.00 1.34 0.00 0.00 72.50 70.08 3kx8 s THR 75 CO -0.03 -0.65 0.12 -2.28 -0.54 0.00 0.00 174.62 171.24 3kx8 s HIS 76 N -2.50 2.02 -0.57 3.99 2.46 -1.26 -3.47 115.29 115.95 3kx8 s HIS 76 Ca 0.48 -2.02 0.19 0.00 0.47 0.00 0.00 55.06 54.18 3kx8 s HIS 76 Cb -0.10 -1.90 -0.24 0.00 -0.13 0.00 0.00 32.58 30.20 3kx8 s HIS 76 CO 0.38 -0.87 0.67 0.25 -2.47 0.00 0.00 174.74 172.69 3kx8 n THR 77 N 4.54 0.00 -3.79 0.89 -2.24 0.19 -4.95 114.28 108.93 3kx8 n THR 77 Ca 0.01 -0.20 -0.11 0.00 -2.27 0.00 0.00 64.05 61.48 3kx8 n THR 77 Cb 0.41 0.64 -0.08 0.00 -2.10 0.00 0.00 70.33 69.20 3kx8 n THR 77 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3kx8 s ALA 78 N -3.01 -0.55 0.07 6.98 0.00 -1.23 -4.99 121.76 119.03 3kx8 s ALA 78 Ca 0.02 -0.12 -0.02 0.00 0.00 0.00 0.00 51.96 51.84 3kx8 s ALA 78 Cb 0.14 0.31 -0.04 0.00 0.00 0.00 0.00 23.12 23.52 3kx8 s ALA 78 CO 0.80 -0.40 0.25 0.00 0.00 0.00 0.00 175.76 176.41 3kx8 s ALA 79 N -2.59 3.93 -0.15 0.00 0.00 -1.26 -4.80 121.76 116.88 3kx8 s ALA 79 Ca -0.05 -0.73 -0.01 0.00 0.00 0.00 0.00 51.96 51.18 3kx8 s ALA 79 Cb -0.01 -1.94 0.04 0.00 0.00 0.00 0.00 23.12 21.21 3kx8 s ALA 79 CO -0.04 0.76 -0.05 0.99 0.00 0.00 0.00 175.76 177.42 3kx8 s THR 80 N -1.50 1.03 0.68 0.00 2.01 -1.26 -5.00 115.64 111.60 3kx8 s THR 80 Ca 0.35 -0.52 -0.11 0.00 0.31 0.00 0.00 61.69 61.72 3kx8 s THR 80 Cb -0.13 -1.19 -0.00 0.00 0.01 0.00 0.00 72.50 71.19 3kx8 s THR 80 CO 0.25 0.17 1.06 -2.16 -0.69 0.00 0.00 174.62 173.26 3kx8 s PRO 81 N 1.67 3.11 0.72 4.92 0.04 -1.26 -0.07 135.00 144.14 3kx8 s PRO 81 Ca 0.02 0.66 -0.16 0.00 0.04 0.00 0.00 61.00 61.56 3kx8 s PRO 81 Cb -0.15 -2.03 0.02 0.00 0.04 0.00 0.00 34.50 32.38 3kx8 s PRO 81 CO -0.08 -0.90 1.12 -2.30 0.04 0.00 0.00 177.00 174.89 3kx8 n PRO 82 N -2.95 0.60 0.00 0.56 -0.02 -1.26 -3.43 135.00 128.49 3kx8 n PRO 82 Ca 0.07 0.27 0.00 0.00 -2.02 0.00 0.00 63.50 61.81 3kx8 n PRO 82 Cb 0.55 -2.37 0.00 0.00 -0.02 0.00 0.00 33.50 31.67 3kx8 n PRO 82 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kx8 n GLY 83 N 0.90 3.05 3.82 -1.23 0.00 0.13 -4.97 105.19 106.89 3kx8 n GLY 83 Ca 0.14 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.84 3kx8 n GLY 83 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3kx8 s LEU 84 N 0.00 3.55 -0.28 0.99 1.02 -1.22 -4.73 118.68 118.01 3kx8 s LEU 84 Ca 0.00 1.71 -0.11 0.00 0.02 0.00 0.00 54.13 55.75 3kx8 s LEU 84 Cb 0.00 -4.52 -0.05 0.00 0.02 0.00 0.00 46.19 41.64 3kx8 s LEU 84 CO 0.00 -0.91 0.18 -0.89 0.02 0.00 0.00 176.35 174.74 3kx8 s THR 85 N -2.53 5.19 -0.22 5.49 2.01 -1.26 -0.42 115.64 123.91 3kx8 s THR 85 Ca 0.62 0.12 -0.20 0.00 0.31 0.00 0.00 61.69 62.54 3kx8 s THR 85 Cb -0.13 -3.47 -0.03 0.00 0.01 0.00 0.00 72.50 68.88 3kx8 s THR 85 CO 0.35 0.25 0.58 -0.69 -0.69 0.00 0.00 174.62 174.42 3kx8 s VAL 86 N 1.74 5.04 -0.28 3.82 1.01 0.28 -3.71 120.40 128.30 3kx8 s VAL 86 Ca 0.07 1.07 -0.10 0.00 0.00 0.00 0.00 61.98 63.03 3kx8 s VAL 86 Cb -0.16 -3.90 -0.03 0.00 0.00 0.00 0.00 36.38 32.29 3kx8 s VAL 86 CO 0.10 0.11 0.15 -0.89 0.00 0.00 0.00 175.10 174.57 3kx8 s THR 87 N 1.98 4.81 -0.22 3.92 2.01 0.80 -0.47 115.64 128.47 3kx8 s THR 87 Ca 0.26 -0.12 -0.09 0.00 0.31 0.00 0.00 61.69 62.05 3kx8 s THR 87 Cb -0.16 -3.33 -0.05 0.00 0.01 0.00 0.00 72.50 68.98 3kx8 s THR 87 CO 0.10 0.21 0.12 -0.69 -0.69 0.00 0.00 174.62 173.67 3kx8 s VAL 88 N 1.67 5.13 -0.21 3.82 1.01 0.13 -1.64 120.40 130.31 3kx8 s VAL 88 Ca 0.06 0.10 -0.07 0.00 0.00 0.00 0.00 61.98 62.07 3kx8 s VAL 88 Cb -0.16 -3.37 -0.03 0.00 0.00 0.00 0.00 36.38 32.82 3kx8 s VAL 88 CO 0.07 0.39 0.06 -0.89 0.00 0.00 0.00 175.10 174.73 3kx8 s THR 89 N 0.83 4.50 -0.17 3.92 2.01 0.33 -1.30 115.64 125.76 3kx8 s THR 89 Ca 0.06 -0.13 -0.00 0.00 0.31 0.00 0.00 61.69 61.93 3kx8 s THR 89 Cb -0.13 -3.05 -0.00 0.00 0.01 0.00 0.00 72.50 69.33 3kx8 s THR 89 CO 0.02 0.41 -0.14 0.00 -0.69 0.00 0.00 174.62 174.22 3kx8 s ALA 90 N 0.91 2.53 -0.19 7.40 0.00 -0.16 -0.57 121.76 131.67 3kx8 s ALA 90 Ca 0.03 -1.08 0.01 0.00 0.00 0.00 0.00 51.96 50.93 3kx8 s ALA 90 Cb -0.14 -1.29 0.03 0.00 0.00 0.00 0.00 23.12 21.72 3kx8 s ALA 90 CO 0.03 -0.11 -0.15 -2.00 0.00 0.00 0.00 175.76 173.52 3kx8 s GLU 91 N 0.95 2.55 0.07 0.00 2.12 0.11 -0.89 118.70 123.60 3kx8 s GLU 91 Ca -0.03 -0.88 -0.31 0.00 0.36 0.00 0.00 54.97 54.12 3kx8 s GLU 91 Cb -0.15 -2.52 -0.09 0.00 0.26 0.00 0.00 34.13 31.64 3kx8 s GLU 91 CO -0.02 -0.32 1.74 -1.17 -0.54 0.00 0.00 175.26 174.95 3kx8 s LEU 92 N 1.31 4.38 -0.04 2.70 2.96 -0.57 -0.29 118.68 129.12 3kx8 s LEU 92 Ca 0.01 2.55 0.11 0.00 -0.22 0.00 0.00 54.13 56.59 3kx8 s LEU 92 Cb -0.15 -3.56 -0.17 0.00 0.50 0.00 0.00 46.19 42.82 3kx8 s LEU 92 CO -0.10 -0.94 0.21 0.54 -1.32 0.00 0.00 176.35 174.73 3kx8 n ARG 93 N 6.02 0.77 -3.59 1.98 5.12 0.84 0.30 116.66 128.10 3kx8 n ARG 93 Ca 0.17 -0.08 -0.13 0.00 -1.93 0.00 0.00 57.85 55.88 3kx8 n ARG 93 Cb 0.40 -1.27 -0.06 0.00 -1.16 0.00 0.00 32.46 30.36 3kx8 n ARG 93 CO 0.00 0.00 0.00 0.45 -1.93 0.00 0.00 177.63 176.15 3kx8 s SER 94 N -3.54 -0.57 -0.38 0.55 0.15 -1.05 -4.86 113.70 103.98 3kx8 s SER 94 Ca -0.04 0.91 0.04 0.00 0.70 0.00 0.00 55.95 57.56 3kx8 s SER 94 Cb 0.06 0.85 0.16 0.00 -1.71 0.00 0.00 66.02 65.39 3kx8 s SER 94 CO 0.47 -0.33 0.44 0.54 1.20 0.00 0.00 173.24 175.56 3kx8 s VAL 95 N -0.34 -0.49 -0.87 4.45 0.11 -1.26 -0.68 120.40 121.32 3kx8 s VAL 95 Ca -0.02 -0.77 -0.01 0.00 -2.93 0.00 0.00 61.98 58.25 3kx8 s VAL 95 Cb -0.03 -0.50 0.21 0.00 -1.53 0.00 0.00 36.38 34.53 3kx8 s VAL 95 CO 0.01 -0.45 0.74 -1.61 -3.33 0.00 0.00 175.10 170.47 3kx8 s GLU 96 N 1.50 3.18 0.57 1.54 2.02 -0.41 -4.97 118.70 122.14 3kx8 s GLU 96 Ca 0.17 -3.24 0.00 0.00 0.02 0.00 0.00 54.97 51.92 3kx8 s GLU 96 Cb -0.13 -3.91 0.00 0.00 0.10 0.00 0.00 34.13 30.19 3kx8 s GLU 96 CO -0.03 -1.26 0.00 0.41 0.02 0.00 0.00 175.26 174.40 3kx8 n GLY 97 N 2.38 1.00 0.04 -1.39 0.00 -1.26 -3.39 105.19 102.58 3kx8 n GLY 97 Ca 0.20 -1.07 0.13 0.00 0.00 0.00 0.00 46.02 45.29 3kx8 n GLY 97 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kx8 n ARG 98 N 0.79 0.12 -3.55 1.61 5.12 -1.26 -4.88 116.66 114.61 3kx8 n ARG 98 Ca 0.00 0.09 -0.37 0.00 -1.93 0.00 0.00 57.85 55.63 3kx8 n ARG 98 Cb 0.00 -1.63 -0.09 0.00 -1.16 0.00 0.00 32.46 29.58 3kx8 n ARG 98 CO 0.00 0.00 0.00 1.03 -1.93 0.00 0.00 177.63 176.73 3kx8 s ARG 99 N -3.05 4.07 -0.04 5.56 0.52 -1.22 -0.42 118.95 124.37 3kx8 s ARG 99 Ca 0.12 -0.13 0.02 0.00 -0.52 0.00 0.00 55.73 55.22 3kx8 s ARG 99 Cb 0.16 -3.58 -0.03 0.00 0.52 0.00 0.00 34.95 32.02 3kx8 s ARG 99 CO 0.58 -0.05 -0.09 -0.51 0.02 0.00 0.00 175.30 175.25 3kx8 s LEU 100 N 1.38 3.04 -0.10 2.53 1.02 0.22 -1.28 118.68 125.49 3kx8 s LEU 100 Ca 0.11 -0.11 0.02 0.00 0.02 0.00 0.00 54.13 54.17 3kx8 s LEU 100 Cb -0.15 -1.68 0.01 0.00 0.02 0.00 0.00 46.19 44.39 3kx8 s LEU 100 CO 0.07 0.33 -0.16 -0.55 0.02 0.00 0.00 176.35 176.06 3kx8 s SER 101 N -0.97 2.45 -0.04 2.29 0.15 0.14 -1.54 113.70 116.18 3kx8 s SER 101 Ca 0.13 -0.43 0.05 0.00 0.70 0.00 0.00 55.95 56.40 3kx8 s SER 101 Cb -0.11 -1.11 -0.02 0.00 -1.71 0.00 0.00 66.02 63.07 3kx8 s SER 101 CO 0.03 0.04 -0.18 0.26 1.20 0.00 0.00 173.24 174.59 3kx8 s TRP 102 N 0.84 2.60 -0.11 3.44 0.52 0.09 -0.11 118.94 126.20 3kx8 s TRP 102 Ca -0.10 -0.24 -0.23 0.00 0.02 0.00 0.00 56.10 55.55 3kx8 s TRP 102 Cb -0.15 -1.58 -0.03 0.00 -1.15 0.00 0.00 33.47 30.55 3kx8 s TRP 102 CO 0.01 0.13 0.72 0.50 0.02 0.00 0.00 176.95 178.33 3kx8 s ARG 103 N -0.75 4.37 0.08 4.98 3.52 0.60 -1.07 118.95 130.68 3kx8 s ARG 103 Ca 0.11 0.87 0.10 0.00 -0.13 0.00 0.00 55.73 56.68 3kx8 s ARG 103 Cb -0.10 -3.50 -0.03 0.00 -1.56 0.00 0.00 34.95 29.76 3kx8 s ARG 103 CO 0.00 -0.08 -0.25 0.14 -0.81 0.00 0.00 175.30 174.31 3kx8 s VAL 104 N 1.29 2.08 -0.11 7.11 -7.23 -0.31 0.06 120.40 123.28 3kx8 s VAL 104 Ca 0.36 -1.52 -0.12 0.00 -1.81 0.00 0.00 61.98 58.89 3kx8 s VAL 104 Cb -0.17 -1.81 0.03 0.00 0.56 0.00 0.00 36.38 34.98 3kx8 s VAL 104 CO 0.16 0.20 0.33 -0.55 -0.31 0.00 0.00 175.10 174.93 3kx8 s SER 105 N -1.61 -0.33 0.01 4.85 0.15 0.26 -1.52 113.70 115.52 3kx8 s SER 105 Ca 0.11 0.59 0.03 0.00 0.70 0.00 0.00 55.95 57.38 3kx8 s SER 105 Cb -0.10 0.63 -0.01 0.00 -1.71 0.00 0.00 66.02 64.83 3kx8 s SER 105 CO 0.04 -0.17 -0.10 0.00 1.20 0.00 0.00 173.24 174.21 3kx8 s ALA 106 N -0.05 0.81 -0.01 5.45 0.00 -0.02 -0.51 121.76 127.42 3kx8 s ALA 106 Ca -0.02 -0.51 -0.01 0.00 0.00 0.00 0.00 51.96 51.42 3kx8 s ALA 106 Cb -0.03 -0.16 0.01 0.00 0.00 0.00 0.00 23.12 22.94 3kx8 s ALA 106 CO 0.01 0.17 0.03 -1.58 0.00 0.00 0.00 175.76 174.39 3kx8 s HIS 107 N -0.46 -0.03 -0.35 0.00 2.46 -0.65 -0.51 115.29 115.76 3kx8 s HIS 107 Ca 0.02 0.09 0.16 0.00 0.47 0.00 0.00 55.06 55.79 3kx8 s HIS 107 Cb -0.05 -0.01 0.66 0.00 -0.13 0.00 0.00 32.58 33.05 3kx8 s HIS 107 CO 0.00 -0.02 1.57 -0.40 -2.47 0.00 0.00 174.74 173.42 3kx8 n ASP 108 N 3.18 4.70 0.00 9.88 5.68 -0.43 -0.14 116.55 139.42 3kx8 n ASP 108 Ca -0.14 -2.87 0.00 0.00 -0.50 0.00 0.00 54.79 51.28 3kx8 n ASP 108 Cb 0.59 -0.59 0.00 0.00 -1.14 0.00 0.00 41.12 39.98 3kx8 n ASP 108 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 3kx8 n GLY 109 N 0.18 3.20 0.80 6.12 0.00 -1.24 -3.98 105.19 110.27 3kx8 n GLY 109 Ca 0.24 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.20 3kx8 n GLY 109 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3kx8 n VAL 110 N -2.00 0.46 -4.34 1.61 0.31 -1.26 -5.07 118.33 108.04 3kx8 n VAL 110 Ca 0.00 -0.04 -0.24 0.00 -0.01 0.00 0.00 64.34 64.05 3kx8 n VAL 110 Cb 0.00 -1.61 -0.12 0.00 -0.91 0.00 0.00 33.84 31.20 3kx8 n VAL 110 CO 0.00 0.00 0.00 -1.81 -1.32 0.00 0.00 176.83 173.70 3kx8 s ASP 111 N -5.63 2.84 0.12 4.52 1.01 -1.26 -5.10 116.67 113.17 3kx8 s ASP 111 Ca -0.09 -0.81 -0.31 0.00 0.71 0.00 0.00 52.55 52.05 3kx8 s ASP 111 Cb 0.03 -0.18 -0.09 0.00 1.01 0.00 0.00 42.92 43.70 3kx8 s ASP 111 CO 0.11 0.04 1.49 -0.70 0.21 0.00 0.00 175.17 176.32 3kx8 s GLU 112 N -2.47 4.26 -0.01 8.23 -6.30 -1.26 -1.31 118.70 119.84 3kx8 s GLU 112 Ca 0.14 2.21 0.11 0.00 -2.50 0.00 0.00 54.97 54.93 3kx8 s GLU 112 Cb -0.08 -3.26 -0.15 0.00 0.00 0.00 0.00 34.13 30.64 3kx8 s GLU 112 CO 0.07 -0.54 0.32 0.44 0.02 0.00 0.00 175.26 175.57 3kx8 n ILE 113 N 4.08 0.00 0.00 -3.70 -5.35 0.34 -4.24 119.36 110.48 3kx8 n ILE 113 Ca 0.13 -0.25 0.00 0.00 -0.27 0.00 0.00 62.75 62.36 3kx8 n ILE 113 Cb 0.41 0.52 0.00 0.00 -1.74 0.00 0.00 39.64 38.83 3kx8 n ILE 113 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3kx8 n GLY 114 N 1.64 1.76 3.22 3.28 0.00 -1.20 0.57 105.19 114.47 3kx8 n GLY 114 Ca -0.01 -0.23 -0.09 0.00 0.00 0.00 0.00 46.02 45.70 3kx8 n GLY 114 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3kx8 s SER 115 N 0.00 0.16 0.00 1.61 1.04 -1.23 -0.84 113.70 114.44 3kx8 s SER 115 Ca 0.00 -0.80 0.00 0.00 0.48 0.00 0.00 55.95 55.63 3kx8 s SER 115 Cb 0.00 0.35 0.00 0.00 0.10 0.00 0.00 66.02 66.47 3kx8 s SER 115 CO 0.00 -0.76 0.00 0.61 0.98 0.00 0.00 173.24 174.07 3kx8 n GLY 116 N -0.09 -0.60 3.04 7.32 0.00 -0.58 -1.52 105.19 112.77 3kx8 n GLY 116 Ca -0.12 -0.49 -0.17 0.00 0.00 0.00 0.00 46.02 45.24 3kx8 n GLY 116 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kx8 s THR 117 N -4.00 0.70 -0.05 2.61 2.01 0.07 -1.16 115.64 115.82 3kx8 s THR 117 Ca 0.00 -0.57 0.03 0.00 0.31 0.00 0.00 61.69 61.45 3kx8 s THR 117 Cb 0.00 -0.63 0.01 0.00 0.01 0.00 0.00 72.50 71.89 3kx8 s THR 117 CO 0.00 0.06 -0.12 -2.28 -0.69 0.00 0.00 174.62 171.59 3kx8 s HIS 118 N -0.49 1.34 0.02 4.92 5.04 -0.23 -1.26 115.29 124.62 3kx8 s HIS 118 Ca 0.01 -0.43 0.06 0.00 -1.54 0.00 0.00 55.06 53.15 3kx8 s HIS 118 Cb -0.05 -0.97 -0.03 0.00 0.04 0.00 0.00 32.58 31.57 3kx8 s HIS 118 CO 0.00 -0.21 -0.14 -1.21 -2.34 0.00 0.00 174.74 170.85 3kx8 s GLU 119 N 0.45 2.27 0.02 2.88 2.02 -0.59 -0.73 118.70 125.01 3kx8 s GLU 119 Ca -0.10 -0.88 0.02 0.00 0.02 0.00 0.00 54.97 54.03 3kx8 s GLU 119 Cb -0.13 -2.31 -0.02 0.00 0.10 0.00 0.00 34.13 31.77 3kx8 s GLU 119 CO 0.02 0.57 -0.06 1.03 0.02 0.00 0.00 175.26 176.84 3kx8 s ARG 120 N -1.41 0.43 -0.13 1.61 0.52 -0.59 -0.16 118.95 119.23 3kx8 s ARG 120 Ca 0.15 -0.53 -0.00 0.00 -0.52 0.00 0.00 55.73 54.83 3kx8 s ARG 120 Cb -0.11 -0.25 -0.01 0.00 0.52 0.00 0.00 34.95 35.10 3kx8 s ARG 120 CO 0.06 0.05 -0.13 0.00 0.02 0.00 0.00 175.30 175.30 3kx8 s ALA 121 N -0.96 2.61 0.19 2.13 0.00 -0.22 -0.61 121.76 124.91 3kx8 s ALA 121 Ca -0.07 -0.89 -0.30 0.00 0.00 0.00 0.00 51.96 50.70 3kx8 s ALA 121 Cb -0.07 -1.20 -0.08 0.00 0.00 0.00 0.00 23.12 21.76 3kx8 s ALA 121 CO 0.00 0.25 1.19 0.08 0.00 0.00 0.00 175.76 177.28 3kx8 s VAL 122 N 0.36 3.54 0.13 0.00 1.01 0.44 -1.81 120.40 124.07 3kx8 s VAL 122 Ca -0.11 1.32 0.05 0.00 0.00 0.00 0.00 61.98 63.24 3kx8 s VAL 122 Cb -0.16 -3.84 -0.04 0.00 0.00 0.00 0.00 36.38 32.34 3kx8 s VAL 122 CO 0.06 0.22 -0.12 0.27 0.00 0.00 0.00 175.10 175.53 3kx8 s ILE 123 N -0.15 1.18 -0.24 2.22 -4.36 0.29 -4.90 121.20 115.23 3kx8 s ILE 123 Ca 0.52 -1.82 -0.18 0.00 -0.26 0.00 0.00 60.65 58.91 3kx8 s ILE 123 Cb -0.33 -1.60 -0.03 0.00 1.25 0.00 0.00 42.46 41.75 3kx8 s ILE 123 CO 0.37 -0.57 0.50 -1.00 0.24 0.00 0.00 174.94 174.48 3kx8 s HIS 124 N -2.65 3.29 0.11 1.37 3.76 -1.26 -0.47 115.29 119.44 3kx8 s HIS 124 Ca 0.11 0.65 -0.19 0.00 -0.15 0.00 0.00 55.06 55.48 3kx8 s HIS 124 Cb -0.02 -2.69 -0.07 0.00 1.11 0.00 0.00 32.58 30.91 3kx8 s HIS 124 CO 0.01 -0.22 1.69 -0.07 -0.85 0.00 0.00 174.74 175.30 3kx8 h LEU 125 N 8.52 0.28 -0.98 0.89 3.38 -1.57 -0.83 115.31 125.00 3kx8 h LEU 125 Ca -0.30 -0.11 0.06 0.00 0.09 0.00 0.00 57.88 57.62 3kx8 h LEU 125 Cb 1.15 -0.07 -0.07 0.00 0.09 0.00 0.00 40.66 41.76 3kx8 h LEU 125 CO 0.72 0.31 0.63 -0.33 0.09 0.00 0.00 178.44 179.86 3kx8 h GLU 126 N 0.23 1.13 -0.47 1.13 5.08 -1.95 0.40 114.58 120.13 3kx8 h GLU 126 Ca 0.08 -0.07 -0.14 0.00 -1.00 0.00 0.00 59.36 58.23 3kx8 h GLU 126 Cb 0.10 -0.26 -0.01 0.00 0.50 0.00 0.00 28.75 29.08 3kx8 h GLU 126 CO -0.01 0.75 -0.24 -0.22 -1.00 0.00 0.00 179.01 178.29 3kx8 h LYS 127 N 1.17 0.99 -0.10 2.33 3.64 -1.89 -2.86 116.57 119.85 3kx8 h LYS 127 Ca 0.42 -0.44 -0.09 0.00 -1.27 0.00 0.00 60.65 59.28 3kx8 h LYS 127 Cb 0.14 -0.03 0.00 0.00 -0.41 0.00 0.00 32.23 31.94 3kx8 h LYS 127 CO -0.16 1.11 -0.27 0.35 -2.27 0.00 0.00 179.45 178.20 3kx8 h PHE 128 N 0.84 0.46 -0.68 1.91 3.57 -0.48 -2.87 116.94 119.68 3kx8 h PHE 128 Ca 0.10 -0.18 0.13 0.00 3.53 0.00 0.00 57.97 61.55 3kx8 h PHE 128 Cb 0.82 -0.08 -0.04 0.00 2.79 0.00 0.00 35.95 39.44 3kx8 h PHE 128 CO 0.06 0.89 0.46 -0.91 -2.23 0.00 0.00 178.31 176.57 3kx8 h ASN 129 N -0.10 0.35 -0.21 0.41 2.35 -0.28 -1.52 115.58 116.58 3kx8 h ASN 129 Ca -0.01 0.02 -0.17 0.00 -0.55 0.00 0.00 56.30 55.59 3kx8 h ASN 129 Cb 0.89 -0.06 -0.00 0.00 0.05 0.00 0.00 38.32 39.20 3kx8 h ASN 129 CO 0.06 0.19 -0.52 0.00 -1.65 0.00 0.00 177.43 175.52 3kx8 h ALA 130 N 1.67 0.56 -0.01 -0.83 0.00 -1.48 -1.45 119.26 117.72 3kx8 h ALA 130 Ca 0.33 -0.50 -0.09 0.00 0.00 0.00 0.00 54.91 54.64 3kx8 h ALA 130 Cb 0.75 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.44 3kx8 h ALA 130 CO -0.09 0.68 -0.43 0.87 0.00 0.00 0.00 179.25 180.27 3kx8 h LYS 131 N 0.61 0.02 0.22 0.00 1.57 -1.08 -2.65 116.57 115.27 3kx8 h LYS 131 Ca 0.02 -0.01 -0.01 0.00 -1.87 0.00 0.00 60.65 58.78 3kx8 h LYS 131 Cb 1.10 -0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.41 3kx8 h LYS 131 CO 0.11 0.45 -0.11 0.28 -0.57 0.00 0.00 179.45 179.61 3kx8 h VAL 132 N 0.01 0.74 -0.95 0.50 2.07 -1.23 -3.27 116.25 114.13 3kx8 h VAL 132 Ca -0.00 -0.94 0.28 0.00 0.82 0.00 0.00 66.70 66.86 3kx8 h VAL 132 Cb 0.78 1.19 -0.15 0.00 -1.52 0.00 0.00 31.29 31.59 3kx8 h VAL 132 CO 0.06 0.17 0.39 0.03 0.02 0.00 0.00 177.57 178.24 3kx8 h ARG 133 N -0.85 0.24 0.00 1.57 3.08 -1.28 0.42 114.38 117.55 3kx8 h ARG 133 Ca -0.03 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.01 3kx8 h ARG 133 Cb 0.51 -0.05 0.00 0.00 0.08 0.00 0.00 29.97 30.51 3kx8 h ARG 133 CO 0.05 0.16 0.00 0.94 -1.07 0.00 0.00 179.97 180.05 3kx8 n GLN 134 N -5.16 0.11 -0.03 0.04 7.27 -1.00 -1.96 117.38 116.66 3kx8 n GLN 134 Ca 0.27 0.40 0.01 0.00 0.07 0.00 0.00 57.00 57.75 3kx8 n GLN 134 Cb 0.85 -1.73 0.02 0.00 2.41 0.00 0.00 30.24 31.79 3kx8 n GLN 134 CO 0.00 0.00 0.00 0.36 0.07 0.00 0.00 177.06 177.49 3kx8 n LYS 135 N -1.94 2.86 -2.62 3.69 2.85 0.07 -5.02 118.16 118.05 3kx8 n LYS 135 Ca 0.02 -1.56 -0.42 0.00 -1.05 0.00 0.00 58.31 55.30 3kx8 n LYS 135 Cb 0.17 -1.04 -0.03 0.00 -0.65 0.00 0.00 35.03 33.47 3kx8 n LYS 135 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 177.40 178.34 3kx8 s THR 136 N -0.97 4.54 -2.00 0.58 2.01 -0.80 -5.10 115.64 113.91 3kx8 s THR 136 Ca 0.04 1.86 0.10 0.00 0.31 0.00 0.00 61.69 64.00 3kx8 s THR 136 Cb 0.02 -4.19 0.28 0.00 0.01 0.00 0.00 72.50 68.62 3kx8 s THR 136 CO 0.03 0.17 1.03 -2.65 -0.69 0.00 0.00 174.62 172.51