#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 0.08 -0.01 1.55 0.31 -1.26 -1.38 118.33 117.62 3kx8 n VAL 7 Ca 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 64.34 64.31 3kx8 n VAL 7 Cb 0.00 -1.79 0.00 0.00 -0.91 0.00 0.00 33.84 31.14 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 3.59 0.66 3.66 2.92 0.00 0.04 -5.01 105.19 111.05 3kx8 n GLY 8 Ca 0.16 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.72 3kx8 n GLY 8 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 3kx8 n GLU 9 N -2.00 1.96 -4.88 1.61 2.13 -0.48 -4.79 120.64 114.19 3kx8 n GLU 9 Ca 0.00 0.70 -0.33 0.00 0.66 0.00 0.00 57.16 58.19 3kx8 n GLU 9 Cb 0.00 -2.38 -0.16 0.00 0.27 0.00 0.00 31.44 29.17 3kx8 n GLU 9 CO 0.00 0.00 0.00 0.50 -0.41 0.00 0.00 177.13 177.22 3kx8 s ARG 10 N -0.01 3.13 -0.02 5.31 3.52 -1.26 -1.63 118.95 127.99 3kx8 s ARG 10 Ca 0.72 -0.82 0.08 0.00 -0.13 0.00 0.00 55.73 55.58 3kx8 s ARG 10 Cb -0.69 -2.45 -0.02 0.00 -1.56 0.00 0.00 34.95 30.23 3kx8 s ARG 10 CO 0.47 0.11 -0.25 0.12 -0.81 0.00 0.00 175.30 174.93 3kx8 s PHE 11 N 0.55 2.26 0.12 5.12 5.36 0.63 -4.99 117.98 127.04 3kx8 s PHE 11 Ca -0.12 -0.43 0.10 0.00 -0.96 0.00 0.00 56.93 55.52 3kx8 s PHE 11 Cb -0.17 -1.46 -0.04 0.00 -0.34 0.00 0.00 43.02 41.02 3kx8 s PHE 11 CO 0.04 -0.04 -0.25 0.99 -1.46 0.00 0.00 175.22 174.50 3kx8 s THR 12 N -0.59 2.08 -0.22 0.12 2.01 -1.26 -0.57 115.64 117.22 3kx8 s THR 12 Ca 0.10 -1.71 -0.05 0.00 0.31 0.00 0.00 61.69 60.34 3kx8 s THR 12 Cb -0.10 -1.86 0.11 0.00 0.01 0.00 0.00 72.50 70.66 3kx8 s THR 12 CO -0.01 0.03 0.41 -2.28 -0.69 0.00 0.00 174.62 172.08 3kx8 s HIS 13 N -1.14 -0.84 -0.04 4.92 2.46 -0.56 -5.01 115.29 115.08 3kx8 s HIS 13 Ca 0.12 1.28 0.01 0.00 0.47 0.00 0.00 55.06 56.95 3kx8 s HIS 13 Cb -0.10 0.21 -0.03 0.00 -0.13 0.00 0.00 32.58 32.53 3kx8 s HIS 13 CO 0.06 -0.58 -0.05 -0.51 -2.47 0.00 0.00 174.74 171.18 3kx8 s ASP 14 N 2.60 4.76 -0.24 9.88 1.01 -1.26 -0.73 116.67 132.69 3kx8 s ASP 14 Ca 0.04 -0.03 -0.03 0.00 0.71 0.00 0.00 52.55 53.24 3kx8 s ASP 14 Cb -0.13 -1.20 0.13 0.00 1.01 0.00 0.00 42.92 42.73 3kx8 s ASP 14 CO -0.14 0.34 0.38 0.12 0.21 0.00 0.00 175.17 176.08 3kx8 s PHE 15 N -0.90 -0.82 -0.02 4.23 5.36 -0.17 -4.98 117.98 120.68 3kx8 s PHE 15 Ca 0.14 0.95 -0.30 0.00 -0.96 0.00 0.00 56.93 56.76 3kx8 s PHE 15 Cb -0.11 0.07 -0.05 0.00 -0.34 0.00 0.00 43.02 42.59 3kx8 s PHE 15 CO 0.04 -0.68 1.35 0.08 -1.46 0.00 0.00 175.22 174.55 3kx8 s VAL 16 N 2.56 3.85 -0.19 3.12 1.01 -1.26 -0.23 120.40 129.26 3kx8 s VAL 16 Ca 0.11 1.22 -0.29 0.00 0.00 0.00 0.00 61.98 63.01 3kx8 s VAL 16 Cb -0.15 -3.78 -0.02 0.00 0.00 0.00 0.00 36.38 32.43 3kx8 s VAL 16 CO -0.15 -0.00 1.39 -0.69 0.00 0.00 0.00 175.10 175.65 3kx8 s VAL 17 N 2.38 4.04 0.57 2.92 1.01 0.17 -4.89 120.40 126.59 3kx8 s VAL 17 Ca 0.62 1.22 -0.05 0.00 0.00 0.00 0.00 61.98 63.77 3kx8 s VAL 17 Cb -0.30 -3.90 0.00 0.00 0.00 0.00 0.00 36.38 32.19 3kx8 s VAL 17 CO 0.25 -0.23 0.87 -2.16 0.00 0.00 0.00 175.10 173.83 3kx8 s PRO 18 N 3.94 2.97 0.49 2.72 0.04 -1.26 0.38 135.00 144.28 3kx8 s PRO 18 Ca 0.61 -0.05 0.24 0.00 0.04 0.00 0.00 61.00 61.84 3kx8 s PRO 18 Cb -0.23 -2.31 1.29 0.00 0.04 0.00 0.00 34.50 33.29 3kx8 s PRO 18 CO 0.21 -0.63 1.92 -1.35 0.04 0.00 0.00 177.00 177.20 3kx8 h PRO 19 N -0.09 0.16 -0.68 0.56 0.11 -1.95 -2.67 132.00 127.43 3kx8 h PRO 19 Ca -0.46 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.65 3kx8 h PRO 19 Cb 1.25 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 32.33 3kx8 h PRO 19 CO 0.60 0.11 0.00 -2.39 -0.21 0.00 0.00 178.00 176.11 3kx8 n HIS 20 N -4.39 0.63 -1.30 0.65 1.44 -1.26 -3.38 115.22 107.60 3kx8 n HIS 20 Ca 0.15 -0.23 0.04 0.00 -2.01 0.00 0.00 57.72 55.67 3kx8 n HIS 20 Cb 0.72 -0.18 0.20 0.00 0.12 0.00 0.00 29.99 30.85 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 0.23 1.86 -2.39 -1.40 4.76 -1.01 -4.78 118.16 115.44 3kx8 n LYS 21 Ca 0.10 -3.00 -0.25 0.00 -2.87 0.00 0.00 58.31 52.29 3kx8 n LYS 21 Cb 0.48 -1.70 0.09 0.00 -1.84 0.00 0.00 35.03 32.06 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 -3.07 2.27 0.20 -0.18 -4.23 -1.22 -2.26 115.64 107.15 3kx8 s THR 22 Ca 0.40 -0.43 -0.10 0.00 -1.18 0.00 0.00 61.69 60.37 3kx8 s THR 22 Cb 0.35 -2.84 0.12 0.00 1.34 0.00 0.00 72.50 71.48 3kx8 s THR 22 CO 0.01 0.00 1.77 0.58 -0.54 0.00 0.00 174.62 176.43 3kx8 h VAL 23 N -0.58 0.86 0.00 2.29 2.07 -1.69 -1.61 116.25 117.59 3kx8 h VAL 23 Ca -0.41 -0.17 -0.01 0.00 0.82 0.00 0.00 66.70 66.94 3kx8 h VAL 23 Cb 1.28 0.33 -0.00 0.00 -1.52 0.00 0.00 31.29 31.39 3kx8 h VAL 23 CO 0.49 0.09 -0.03 0.08 0.02 0.00 0.00 177.57 178.21 3kx8 h ARG 24 N 0.48 0.00 0.00 1.57 0.11 -1.89 -2.71 114.38 111.94 3kx8 h ARG 24 Ca 0.28 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.36 3kx8 h ARG 24 Cb 0.28 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.36 3kx8 h ARG 24 CO -0.24 0.03 -0.62 0.45 0.10 0.00 0.00 179.97 179.69 3kx8 h HIS 25 N 0.00 0.00 -0.06 4.08 3.86 -1.59 -2.75 115.15 118.68 3kx8 h HIS 25 Ca -0.00 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.20 3kx8 h HIS 25 Cb 0.17 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.64 3kx8 h HIS 25 CO 0.00 0.00 -0.01 1.25 0.86 0.00 0.00 177.93 180.03 3kx8 h LEU 26 N 0.00 0.11 -6.98 2.43 5.85 -1.43 -3.36 115.31 111.93 3kx8 h LEU 26 Ca 0.00 -0.33 -0.62 0.00 0.84 0.00 0.00 57.88 57.77 3kx8 h LEU 26 Cb 0.99 -0.03 -0.41 0.00 0.37 0.00 0.00 40.66 41.58 3kx8 h LEU 26 CO 0.00 0.42 -0.67 -0.31 -0.34 0.00 0.00 178.44 177.54 3kx8 s TYR 27 N -4.87 2.90 0.56 1.25 2.02 -1.25 -4.94 117.35 113.02 3kx8 s TYR 27 Ca -0.15 -3.03 0.25 0.00 -0.37 0.00 0.00 57.07 53.77 3kx8 s TYR 27 Cb 0.04 -2.30 1.57 0.00 -0.40 0.00 0.00 41.96 40.87 3kx8 s TYR 27 CO 0.69 -0.65 2.16 -1.35 -1.57 0.00 0.00 175.55 174.83 3kx8 h PRO 28 N 5.73 0.00 -0.17 -1.71 0.11 -1.64 -1.15 132.00 133.17 3kx8 h PRO 28 Ca 0.12 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.23 3kx8 h PRO 28 Cb 0.82 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.93 3kx8 h PRO 28 CO 0.63 0.00 0.00 -0.85 -0.21 0.00 0.00 178.00 177.57 3kx8 n GLU 29 N -4.10 0.81 -3.75 1.05 0.00 -1.26 -4.73 120.64 108.66 3kx8 n GLU 29 Ca -0.00 0.00 -0.38 0.00 0.00 0.00 0.00 57.16 56.78 3kx8 n GLU 29 Cb 0.21 -1.08 -0.12 0.00 0.00 0.00 0.00 31.44 30.44 3kx8 n GLU 29 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.13 177.58 3kx8 s SER 30 N -0.99 5.32 0.47 -1.84 0.15 -0.44 -4.94 113.70 111.43 3kx8 s SER 30 Ca 0.00 -1.25 0.21 0.00 0.70 0.00 0.00 55.95 55.61 3kx8 s SER 30 Cb 0.00 -1.87 1.16 0.00 -1.71 0.00 0.00 66.02 63.60 3kx8 s SER 30 CO 0.00 -0.36 1.98 -0.65 1.20 0.00 0.00 173.24 175.41 3kx8 h PRO 31 N 8.22 0.00 0.00 5.44 0.11 -1.88 -2.66 132.00 141.23 3kx8 h PRO 31 Ca -0.22 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 65.85 3kx8 h PRO 31 Cb 1.08 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.18 3kx8 h PRO 31 CO 0.62 0.20 -0.15 0.93 -0.21 0.00 0.00 178.00 179.39 3kx8 h GLU 32 N 0.00 0.00 0.00 1.05 3.07 -1.96 -3.06 114.58 113.69 3kx8 h GLU 32 Ca -0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 3kx8 h GLU 32 Cb 0.44 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.35 3kx8 h GLU 32 CO 0.03 0.15 -1.17 1.19 -1.40 0.00 0.00 179.01 177.81 3kx8 n PHE 33 N -3.21 0.31 0.18 4.33 0.99 -1.06 -4.59 117.46 114.40 3kx8 n PHE 33 Ca 0.02 0.09 0.18 0.00 -0.00 0.00 0.00 57.45 57.73 3kx8 n PHE 33 Cb 0.47 -0.50 0.80 0.00 -1.00 0.00 0.00 39.48 39.25 3kx8 n PHE 33 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 3kx8 h ALA 34 N 2.41 1.90 -0.10 4.37 0.00 -1.37 -1.60 119.26 124.88 3kx8 h ALA 34 Ca 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 3kx8 h ALA 34 Cb 0.80 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.60 3kx8 h ALA 34 CO 0.00 -0.37 -0.03 -0.85 0.00 0.00 0.00 179.25 178.01 3kx8 n GLU 35 N -3.84 1.85 -1.61 0.00 0.00 -1.26 -4.93 120.64 110.85 3kx8 n GLU 35 Ca 0.03 -2.72 -0.33 0.00 0.00 0.00 0.00 57.16 54.13 3kx8 n GLU 35 Cb 0.38 -1.63 0.07 0.00 0.00 0.00 0.00 31.44 30.26 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 -2.89 2.40 0.44 -1.84 0.40 -0.60 -4.99 117.98 110.89 3kx8 s PHE 36 Ca 0.36 1.58 -0.22 0.00 -0.60 0.00 0.00 56.93 58.04 3kx8 s PHE 36 Cb 0.31 -3.27 -0.11 0.00 0.51 0.00 0.00 43.02 40.45 3kx8 s PHE 36 CO 0.04 -2.03 0.69 -2.30 0.70 0.00 0.00 175.22 172.33 3kx8 n PRO 37 N -2.59 0.79 -2.17 0.24 -0.02 -1.26 -4.84 135.00 125.15 3kx8 n PRO 37 Ca 0.11 0.29 -0.43 0.00 -2.02 0.00 0.00 63.50 61.46 3kx8 n PRO 37 Cb 0.51 -1.69 0.00 0.00 -0.02 0.00 0.00 33.50 32.30 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 0.35 3.06 -4.24 -0.52 -0.58 -1.26 -4.47 120.64 112.98 3kx8 n GLU 38 Ca 0.11 -2.98 -0.18 0.00 -0.42 0.00 0.00 57.16 53.69 3kx8 n GLU 38 Cb 0.40 -3.35 -0.11 0.00 -0.57 0.00 0.00 31.44 27.81 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 3.41 1.31 -0.09 2.62 -7.23 -1.26 -4.36 120.40 114.81 3kx8 s VAL 39 Ca 0.49 -1.73 -0.33 0.00 -1.81 0.00 0.00 61.98 58.61 3kx8 s VAL 39 Cb 0.09 -1.54 -0.11 0.00 0.56 0.00 0.00 36.38 35.39 3kx8 s VAL 39 CO -0.01 -0.43 1.96 0.33 -0.31 0.00 0.00 175.10 176.63 3kx8 n PHE 40 N 0.51 2.30 -2.33 2.82 -0.00 0.16 -2.34 117.46 118.58 3kx8 n PHE 40 Ca -0.15 -0.09 -0.39 0.00 -0.00 0.00 0.00 57.45 56.82 3kx8 n PHE 40 Cb 0.57 -2.70 -0.03 0.00 -0.00 0.00 0.00 39.48 37.33 3kx8 n PHE 40 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 3kx8 s ALA 41 N 4.76 3.28 0.26 3.13 0.00 -0.96 -4.78 121.76 127.46 3kx8 s ALA 41 Ca 0.94 0.99 -0.01 0.00 0.00 0.00 0.00 51.96 53.87 3kx8 s ALA 41 Cb -0.61 -3.38 0.52 0.00 0.00 0.00 0.00 23.12 19.64 3kx8 s ALA 41 CO 0.48 -0.43 1.77 1.15 0.00 0.00 0.00 175.76 178.73 3kx8 h THR 42 N 2.66 0.74 -0.02 0.00 2.02 -1.93 -1.38 112.91 115.01 3kx8 h THR 42 Ca -0.48 -0.22 -0.07 0.00 0.77 0.00 0.00 66.41 66.41 3kx8 h THR 42 Cb 1.23 0.06 -0.01 0.00 -1.74 0.00 0.00 68.15 67.68 3kx8 h THR 42 CO 0.64 0.12 -0.31 1.23 0.37 0.00 0.00 175.52 177.57 3kx8 h GLY 43 N 0.63 0.03 -1.98 2.16 0.00 -1.99 0.26 103.07 102.18 3kx8 h GLY 43 Ca 0.45 -0.02 0.00 0.00 0.00 0.00 0.00 47.33 47.76 3kx8 h GLY 43 CO -0.35 0.02 0.00 0.69 0.00 0.00 0.00 176.54 176.90 3kx8 n PHE 44 N -4.16 0.00 0.00 5.60 3.72 -0.52 -2.34 117.46 119.76 3kx8 n PHE 44 Ca -0.02 -0.40 0.00 0.00 -0.05 0.00 0.00 57.45 56.98 3kx8 n PHE 44 Cb 0.36 -0.22 0.00 0.00 -0.94 0.00 0.00 39.48 38.68 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 -0.27 -4.37 0.31 0.08 -0.91 118.33 113.74 3kx8 n VAL 46 Ca 0.00 0.00 -0.06 0.00 -0.01 0.00 0.00 64.34 64.27 3kx8 n VAL 46 Cb 0.41 0.00 0.06 0.00 -0.91 0.00 0.00 33.84 33.39 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 1.20 -1.74 2.92 0.00 -1.72 -1.20 103.07 102.53 3kx8 h GLY 47 Ca 0.00 -0.65 0.00 0.00 0.00 0.00 0.00 47.33 46.68 3kx8 h GLY 47 CO 0.00 0.61 0.00 -0.10 0.00 0.00 0.00 176.54 177.05 3kx8 n LEU 48 N -4.33 0.83 0.00 3.11 7.94 -0.09 -1.54 117.00 122.92 3kx8 n LEU 48 Ca 0.06 -0.41 0.00 0.00 -1.11 0.00 0.00 56.01 54.55 3kx8 n LEU 48 Cb 0.18 -0.17 0.00 0.00 0.53 0.00 0.00 43.42 43.96 3kx8 n LEU 48 CO 0.40 0.15 0.00 -0.62 -1.11 0.00 0.00 177.39 176.21 3kx8 n GLU 50 N 0.70 0.00 -0.19 1.96 1.02 -0.45 -2.13 120.64 121.55 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 0.15 0.00 0.02 0.00 -0.02 0.00 0.00 31.44 31.58 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 0.83 -0.23 -0.32 7.01 -1.54 0.68 115.95 122.38 3kx8 h TRP 51 Ca 0.00 -0.06 0.04 0.00 2.11 0.00 0.00 58.89 60.97 3kx8 h TRP 51 Cb 0.00 -0.25 -0.04 0.00 -2.10 0.00 0.00 29.16 26.78 3kx8 h TRP 51 CO 0.00 0.68 -0.01 0.00 -2.79 0.00 0.00 178.44 176.32 3kx8 h ALA 52 N 1.06 0.19 -0.72 2.65 0.00 -1.71 -1.56 119.26 119.16 3kx8 h ALA 52 Ca 0.18 0.07 -0.05 0.00 0.00 0.00 0.00 54.91 55.11 3kx8 h ALA 52 Cb 0.21 0.12 -0.03 0.00 0.00 0.00 0.00 17.79 18.09 3kx8 h ALA 52 CO -0.01 -0.44 0.27 0.00 0.00 0.00 0.00 179.25 179.07 3kx8 h VAL 54 N 1.05 1.25 -0.30 0.00 2.07 -0.72 -3.09 116.25 116.50 3kx8 h VAL 54 Ca 0.24 -0.65 -0.07 0.00 0.82 0.00 0.00 66.70 67.04 3kx8 h VAL 54 Cb 0.24 0.18 -0.01 0.00 -1.52 0.00 0.00 31.29 30.18 3kx8 h VAL 54 CO -0.02 0.28 -0.10 0.03 0.02 0.00 0.00 177.57 177.79 3kx8 h ARG 55 N 1.15 0.60 -0.78 1.57 3.08 -0.96 -2.80 114.38 116.24 3kx8 h ARG 55 Ca 0.28 -0.24 0.00 0.00 0.07 0.00 0.00 59.98 60.09 3kx8 h ARG 55 Cb 0.07 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.09 3kx8 h ARG 55 CO -0.04 0.81 0.00 0.00 -1.07 0.00 0.00 179.97 179.67 3kx8 n ALA 56 N -2.42 1.34 0.00 0.04 0.00 -0.42 -4.59 120.51 114.46 3kx8 n ALA 56 Ca -0.03 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.41 3kx8 n ALA 56 Cb 0.34 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.79 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 0.63 0.00 0.30 0.00 0.00 -1.06 -4.81 120.51 115.57 3kx8 n ALA 58 Ca 0.00 0.00 0.17 0.00 0.00 0.00 0.00 53.44 53.61 3kx8 n ALA 58 Cb 0.04 0.00 0.96 0.00 0.00 0.00 0.00 19.45 20.45 3kx8 n ALA 58 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 3kx8 h PRO 59 N 0.00 0.00 -0.03 0.00 0.11 -1.90 -2.95 132.00 127.23 3kx8 h PRO 59 Ca 0.00 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.11 3kx8 h PRO 59 Cb 0.00 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.11 3kx8 h PRO 59 CO 0.00 0.03 -0.05 0.66 -0.21 0.00 0.00 178.00 178.43 3kx8 n TYR 60 N -3.51 0.00 -3.07 0.65 4.01 -1.26 -4.90 117.16 109.08 3kx8 n TYR 60 Ca -0.03 0.00 -0.36 0.00 -0.16 0.00 0.00 57.90 57.36 3kx8 n TYR 60 Cb 0.13 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 -2.04 4.33 0.50 7.72 1.43 -1.12 -5.08 118.68 124.42 3kx8 s LEU 61 Ca 0.27 1.45 -0.13 0.00 -1.03 0.00 0.00 54.13 54.69 3kx8 s LEU 61 Cb 0.20 -3.66 -0.06 0.00 0.03 0.00 0.00 46.19 42.70 3kx8 s LEU 61 CO 0.33 0.01 0.91 -1.61 0.23 0.00 0.00 176.35 176.22 3kx8 s GLU 62 N -2.04 3.81 0.27 1.70 0.41 -1.26 -4.98 118.70 116.60 3kx8 s GLU 62 Ca 0.44 0.72 -0.31 0.00 -0.41 0.00 0.00 54.97 55.41 3kx8 s GLU 62 Cb -0.16 -2.22 -0.12 0.00 -1.78 0.00 0.00 34.13 29.85 3kx8 s GLU 62 CO 0.21 -0.25 1.57 -2.30 -0.49 0.00 0.00 175.26 174.00 3kx8 n PRO 63 N -1.76 2.57 -0.74 0.39 -0.02 -1.26 -1.70 135.00 132.49 3kx8 n PRO 63 Ca 0.05 0.92 0.00 0.00 -2.02 0.00 0.00 63.50 62.44 3kx8 n PRO 63 Cb 0.54 -2.68 0.00 0.00 -0.02 0.00 0.00 33.50 31.34 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 2.37 0.69 3.69 -1.23 0.00 -1.26 -5.06 105.19 104.38 3kx8 n GLY 64 Ca 0.10 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.82 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 -0.26 2.55 0.00 1.61 2.02 -0.69 -1.92 118.70 122.01 3kx8 s GLU 65 Ca 0.00 -0.86 0.00 0.00 0.02 0.00 0.00 54.97 54.13 3kx8 s GLU 65 Cb 0.00 -2.53 0.00 0.00 0.10 0.00 0.00 34.13 31.70 3kx8 s GLU 65 CO 0.00 0.53 0.00 0.41 0.02 0.00 0.00 175.26 176.22 3kx8 n GLY 66 N 0.46 4.32 3.21 -1.39 0.00 0.49 -4.85 105.19 107.42 3kx8 n GLY 66 Ca -0.10 -1.35 -0.10 0.00 0.00 0.00 0.00 46.02 44.46 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 0.48 0.05 0.05 1.61 1.04 -1.26 0.38 113.70 116.05 3kx8 s SER 67 Ca 0.00 -0.48 0.05 0.00 0.48 0.00 0.00 55.95 56.00 3kx8 s SER 67 Cb 0.00 0.33 -0.02 0.00 0.10 0.00 0.00 66.02 66.43 3kx8 s SER 67 CO 0.00 -0.66 -0.15 -0.76 0.98 0.00 0.00 173.24 172.65 3kx8 s LEU 68 N -2.49 2.20 0.04 2.42 1.43 0.15 -4.91 118.68 117.52 3kx8 s LEU 68 Ca 0.00 -0.51 -0.31 0.00 -1.03 0.00 0.00 54.13 52.29 3kx8 s LEU 68 Cb 0.02 -0.63 -0.06 0.00 0.03 0.00 0.00 46.19 45.55 3kx8 s LEU 68 CO -0.08 0.02 1.36 -0.83 0.23 0.00 0.00 176.35 177.05 3kx8 s GLY 69 N -1.30 1.99 -0.00 -3.19 0.00 -1.26 -0.08 107.32 103.48 3kx8 s GLY 69 Ca 0.02 0.94 0.07 0.00 0.00 0.00 0.00 44.72 45.74 3kx8 s GLY 69 CO 0.02 2.37 0.24 -1.30 0.00 0.00 0.00 173.10 174.43 3kx8 n THR 70 N 4.32 0.00 -3.58 0.90 -2.24 -0.17 -4.92 114.28 108.58 3kx8 n THR 70 Ca 0.12 -0.28 -0.11 0.00 -2.27 0.00 0.00 64.05 61.51 3kx8 n THR 70 Cb 0.44 0.77 -0.06 0.00 -2.10 0.00 0.00 70.33 69.38 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 -1.93 -1.92 -0.06 6.98 0.00 -1.17 -4.97 121.76 118.70 3kx8 s ALA 71 Ca 0.01 1.61 -0.05 0.00 0.00 0.00 0.00 51.96 53.53 3kx8 s ALA 71 Cb 0.05 -0.76 0.02 0.00 0.00 0.00 0.00 23.12 22.43 3kx8 s ALA 71 CO 0.28 -0.30 0.15 -1.50 0.00 0.00 0.00 175.76 174.39 3kx8 s ILE 72 N -0.85 -0.00 -0.30 0.00 1.10 -1.26 -1.44 121.20 118.45 3kx8 s ILE 72 Ca -0.02 0.00 0.02 0.00 -0.51 0.00 0.00 60.65 60.14 3kx8 s ILE 72 Cb -0.01 -0.22 0.15 0.00 0.15 0.00 0.00 42.46 42.53 3kx8 s ILE 72 CO 0.01 0.00 0.38 0.00 -2.11 0.00 0.00 174.94 173.22 3kx8 s VAL 74 N 2.32 0.05 0.55 0.00 -7.23 -1.26 -0.71 120.40 114.13 3kx8 s VAL 74 Ca 0.11 -0.45 -0.07 0.00 -1.81 0.00 0.00 61.98 59.75 3kx8 s VAL 74 Cb -0.13 -0.39 -0.03 0.00 0.56 0.00 0.00 36.38 36.40 3kx8 s VAL 74 CO -0.27 -0.25 0.89 0.42 -0.31 0.00 0.00 175.10 175.58 3kx8 s THR 75 N -0.90 4.52 -0.31 5.32 -4.23 -0.74 -4.94 115.64 114.36 3kx8 s THR 75 Ca -0.10 0.35 -0.02 0.00 -1.18 0.00 0.00 61.69 60.74 3kx8 s THR 75 Cb -0.05 -3.76 0.11 0.00 1.34 0.00 0.00 72.50 70.13 3kx8 s THR 75 CO 0.01 -0.84 0.13 -2.28 -0.54 0.00 0.00 174.62 171.11 3kx8 s HIS 76 N -2.94 1.02 -0.09 3.99 2.46 -1.26 -3.60 115.29 114.87 3kx8 s HIS 76 Ca 0.51 -1.39 0.13 0.00 0.47 0.00 0.00 55.06 54.79 3kx8 s HIS 76 Cb -0.11 -1.29 -0.20 0.00 -0.13 0.00 0.00 32.58 30.86 3kx8 s HIS 76 CO 0.48 -0.85 0.32 0.25 -2.47 0.00 0.00 174.74 172.47 3kx8 n THR 77 N 4.88 0.00 -4.06 0.89 -2.24 0.57 -4.96 114.28 109.35 3kx8 n THR 77 Ca -0.02 -0.29 -0.09 0.00 -2.27 0.00 0.00 64.05 61.38 3kx8 n THR 77 Cb 0.41 0.30 -0.11 0.00 -2.10 0.00 0.00 70.33 68.84 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 -2.82 0.48 0.07 6.98 0.00 -1.25 -5.00 121.76 120.23 3kx8 s ALA 78 Ca -0.04 -0.95 -0.09 0.00 0.00 0.00 0.00 51.96 50.89 3kx8 s ALA 78 Cb 0.09 0.17 -0.06 0.00 0.00 0.00 0.00 23.12 23.32 3kx8 s ALA 78 CO 0.54 -0.21 0.37 0.00 0.00 0.00 0.00 175.76 176.47 3kx8 s ALA 79 N -2.58 3.76 -0.20 0.00 0.00 -1.26 -4.81 121.76 116.67 3kx8 s ALA 79 Ca -0.03 -0.44 0.00 0.00 0.00 0.00 0.00 51.96 51.49 3kx8 s ALA 79 Cb -0.02 -2.22 0.05 0.00 0.00 0.00 0.00 23.12 20.94 3kx8 s ALA 79 CO -0.04 0.59 -0.06 0.99 0.00 0.00 0.00 175.76 177.25 3kx8 s THR 80 N -1.41 1.33 0.68 0.00 2.01 -1.26 -5.02 115.64 111.96 3kx8 s THR 80 Ca 0.33 -0.92 -0.14 0.00 0.31 0.00 0.00 61.69 61.27 3kx8 s THR 80 Cb -0.14 -1.54 0.01 0.00 0.01 0.00 0.00 72.50 70.84 3kx8 s THR 80 CO 0.19 0.02 1.10 -2.16 -0.69 0.00 0.00 174.62 173.07 3kx8 s PRO 81 N 1.51 2.76 0.65 4.92 0.04 -1.26 -0.67 135.00 142.96 3kx8 s PRO 81 Ca -0.02 1.29 -0.17 0.00 0.04 0.00 0.00 61.00 62.14 3kx8 s PRO 81 Cb -0.17 -1.95 -0.02 0.00 0.04 0.00 0.00 34.50 32.40 3kx8 s PRO 81 CO -0.07 -1.27 1.04 -2.30 0.04 0.00 0.00 177.00 174.43 3kx8 n PRO 82 N -2.65 0.81 0.00 0.56 -0.02 -1.26 -3.22 135.00 129.22 3kx8 n PRO 82 Ca 0.10 0.33 0.00 0.00 -2.02 0.00 0.00 63.50 61.90 3kx8 n PRO 82 Cb 0.52 -2.27 0.00 0.00 -0.02 0.00 0.00 33.50 31.74 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 1.16 2.98 3.86 -1.23 0.00 0.16 -4.96 105.19 107.15 3kx8 n GLY 83 Ca 0.14 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.85 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 3.97 -0.30 0.99 1.43 -1.20 -4.78 118.68 118.80 3kx8 s LEU 84 Ca 0.00 1.22 -0.18 0.00 -1.03 0.00 0.00 54.13 54.14 3kx8 s LEU 84 Cb 0.00 -4.05 -0.02 0.00 0.03 0.00 0.00 46.19 42.15 3kx8 s LEU 84 CO 0.00 -0.28 0.53 -0.89 0.23 0.00 0.00 176.35 175.94 3kx8 s THR 85 N -2.13 5.03 -0.25 5.49 2.01 -1.26 -0.65 115.64 123.87 3kx8 s THR 85 Ca 0.53 0.71 -0.18 0.00 0.31 0.00 0.00 61.69 63.06 3kx8 s THR 85 Cb -0.10 -3.89 -0.03 0.00 0.01 0.00 0.00 72.50 68.49 3kx8 s THR 85 CO 0.23 -0.04 0.53 -0.69 -0.69 0.00 0.00 174.62 173.96 3kx8 s VAL 86 N 2.38 5.06 -0.31 3.82 1.01 0.68 -3.62 120.40 129.41 3kx8 s VAL 86 Ca 0.21 0.93 -0.12 0.00 0.00 0.00 0.00 61.98 63.00 3kx8 s VAL 86 Cb -0.15 -3.85 -0.03 0.00 0.00 0.00 0.00 36.38 32.35 3kx8 s VAL 86 CO 0.11 0.09 0.22 -0.89 0.00 0.00 0.00 175.10 174.62 3kx8 s THR 87 N 2.27 5.29 -0.17 3.92 2.01 0.35 -1.00 115.64 128.31 3kx8 s THR 87 Ca 0.22 -0.06 -0.12 0.00 0.31 0.00 0.00 61.69 62.05 3kx8 s THR 87 Cb -0.16 -3.63 -0.05 0.00 0.01 0.00 0.00 72.50 68.67 3kx8 s THR 87 CO 0.09 0.10 0.22 -0.69 -0.69 0.00 0.00 174.62 173.65 3kx8 s VAL 88 N 1.74 5.35 -0.19 3.82 1.01 0.09 -1.70 120.40 130.52 3kx8 s VAL 88 Ca 0.06 0.39 -0.05 0.00 0.00 0.00 0.00 61.98 62.39 3kx8 s VAL 88 Cb -0.17 -3.56 -0.03 0.00 0.00 0.00 0.00 36.38 32.63 3kx8 s VAL 88 CO 0.11 0.43 0.00 -0.89 0.00 0.00 0.00 175.10 174.75 3kx8 s THR 89 N 0.31 4.08 -0.19 3.92 2.01 0.29 -1.49 115.64 124.57 3kx8 s THR 89 Ca 0.13 -0.28 -0.02 0.00 0.31 0.00 0.00 61.69 61.84 3kx8 s THR 89 Cb -0.12 -2.83 -0.00 0.00 0.01 0.00 0.00 72.50 69.56 3kx8 s THR 89 CO 0.02 0.44 -0.11 0.00 -0.69 0.00 0.00 174.62 174.28 3kx8 s ALA 90 N 0.77 2.63 -0.16 7.40 0.00 0.26 -1.05 121.76 131.61 3kx8 s ALA 90 Ca 0.00 -1.12 0.02 0.00 0.00 0.00 0.00 51.96 50.86 3kx8 s ALA 90 Cb -0.14 -1.44 0.01 0.00 0.00 0.00 0.00 23.12 21.55 3kx8 s ALA 90 CO 0.02 -0.25 -0.21 -2.00 0.00 0.00 0.00 175.76 173.32 3kx8 s GLU 91 N 1.17 3.01 0.16 0.00 2.12 0.26 -0.27 118.70 125.15 3kx8 s GLU 91 Ca 0.01 -0.84 -0.32 0.00 0.36 0.00 0.00 54.97 54.19 3kx8 s GLU 91 Cb -0.14 -2.49 -0.10 0.00 0.26 0.00 0.00 34.13 31.66 3kx8 s GLU 91 CO -0.04 -0.09 1.56 -1.17 -0.54 0.00 0.00 175.26 174.98 3kx8 s LEU 92 N 1.00 4.37 -0.21 2.70 2.96 -0.65 -0.80 118.68 128.05 3kx8 s LEU 92 Ca -0.02 2.59 0.09 0.00 -0.22 0.00 0.00 54.13 56.57 3kx8 s LEU 92 Cb -0.15 -3.59 -0.19 0.00 0.50 0.00 0.00 46.19 42.76 3kx8 s LEU 92 CO -0.06 -0.81 -0.07 0.54 -1.32 0.00 0.00 176.35 174.63 3kx8 n ARG 93 N 3.99 0.81 -3.60 1.98 1.74 0.12 -0.78 116.66 120.92 3kx8 n ARG 93 Ca 0.14 0.06 -0.10 0.00 -0.77 0.00 0.00 57.85 57.17 3kx8 n ARG 93 Cb 0.39 -1.46 -0.06 0.00 -1.02 0.00 0.00 32.46 30.30 3kx8 n ARG 93 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 3kx8 s SER 94 N -5.73 -0.43 -0.05 0.55 1.04 -1.18 -4.81 113.70 103.08 3kx8 s SER 94 Ca -0.20 0.67 0.03 0.00 0.48 0.00 0.00 55.95 56.93 3kx8 s SER 94 Cb 0.07 0.62 0.00 0.00 0.10 0.00 0.00 66.02 66.81 3kx8 s SER 94 CO 0.64 -0.27 -0.15 -0.69 0.98 0.00 0.00 173.24 173.75 3kx8 s VAL 95 N -0.44 1.32 -0.45 5.02 1.01 -1.26 -1.96 120.40 123.64 3kx8 s VAL 95 Ca 0.00 -0.62 0.07 0.00 0.00 0.00 0.00 61.98 61.43 3kx8 s VAL 95 Cb -0.03 -1.16 0.27 0.00 0.00 0.00 0.00 36.38 35.47 3kx8 s VAL 95 CO -0.02 0.39 0.85 1.21 0.00 0.00 0.00 175.10 177.53 3kx8 n GLU 96 N 3.42 0.84 0.00 2.72 2.13 -0.66 -5.04 120.64 124.06 3kx8 n GLU 96 Ca -0.20 -2.29 0.00 0.00 0.66 0.00 0.00 57.16 55.34 3kx8 n GLU 96 Cb 0.53 -1.34 0.00 0.00 0.27 0.00 0.00 31.44 30.90 3kx8 n GLU 96 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 3kx8 n GLY 97 N 1.13 2.77 0.22 8.31 0.00 -1.26 -2.52 105.19 113.85 3kx8 n GLY 97 Ca 0.13 -0.30 0.14 0.00 0.00 0.00 0.00 46.02 45.99 3kx8 n GLY 97 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 3kx8 h ARG 98 N 0.00 0.00 -5.46 1.61 -0.00 -1.95 -3.45 114.38 105.13 3kx8 h ARG 98 Ca 0.00 0.00 -0.62 0.00 -0.00 0.00 0.00 59.98 59.36 3kx8 h ARG 98 Cb 0.00 0.00 -0.13 0.00 -0.00 0.00 0.00 29.97 29.84 3kx8 h ARG 98 CO 0.00 0.00 0.11 0.50 -0.00 0.00 0.00 179.97 180.58 3kx8 s ARG 99 N -3.40 3.84 -0.15 0.08 3.52 -1.05 -1.38 118.95 120.42 3kx8 s ARG 99 Ca 0.05 0.20 -0.04 0.00 -0.13 0.00 0.00 55.73 55.81 3kx8 s ARG 99 Cb 0.08 -3.75 -0.03 0.00 -1.56 0.00 0.00 34.95 29.70 3kx8 s ARG 99 CO 0.58 -0.59 -0.03 -0.51 -0.81 0.00 0.00 175.30 173.93 3kx8 s LEU 100 N 2.58 3.28 -0.10 -0.88 1.02 -0.63 -1.65 118.68 122.31 3kx8 s LEU 100 Ca 0.24 -0.11 0.01 0.00 0.02 0.00 0.00 54.13 54.29 3kx8 s LEU 100 Cb -0.15 -1.79 -0.02 0.00 0.02 0.00 0.00 46.19 44.25 3kx8 s LEU 100 CO 0.12 0.18 -0.11 -0.44 0.02 0.00 0.00 176.35 176.12 3kx8 s SER 101 N 0.29 4.24 0.05 2.29 0.01 -0.83 -0.86 113.70 118.89 3kx8 s SER 101 Ca -0.03 -0.21 0.07 0.00 1.31 0.00 0.00 55.95 57.09 3kx8 s SER 101 Cb -0.14 -1.34 -0.03 0.00 0.21 0.00 0.00 66.02 64.73 3kx8 s SER 101 CO 0.03 0.25 -0.20 0.26 0.41 0.00 0.00 173.24 173.99 3kx8 s TRP 102 N -0.16 1.77 -0.16 2.43 0.52 0.90 0.16 118.94 124.40 3kx8 s TRP 102 Ca 0.00 -0.37 -0.15 0.00 0.02 0.00 0.00 56.10 55.60 3kx8 s TRP 102 Cb -0.13 -1.05 -0.04 0.00 -1.15 0.00 0.00 33.47 31.09 3kx8 s TRP 102 CO 0.03 0.09 0.35 0.50 0.02 0.00 0.00 176.95 177.94 3kx8 s ARG 103 N -1.20 4.27 0.02 4.98 3.52 0.02 -1.14 118.95 129.41 3kx8 s ARG 103 Ca 0.07 0.19 0.08 0.00 -0.13 0.00 0.00 55.73 55.94 3kx8 s ARG 103 Cb -0.09 -3.44 -0.02 0.00 -1.56 0.00 0.00 34.95 29.84 3kx8 s ARG 103 CO 0.02 0.18 -0.24 0.14 -0.81 0.00 0.00 175.30 174.59 3kx8 s VAL 104 N 0.61 1.95 0.04 7.11 -7.23 -0.58 -0.57 120.40 121.73 3kx8 s VAL 104 Ca 0.19 -1.20 -0.14 0.00 -1.81 0.00 0.00 61.98 59.02 3kx8 s VAL 104 Cb -0.14 -1.65 0.02 0.00 0.56 0.00 0.00 36.38 35.17 3kx8 s VAL 104 CO 0.06 0.41 0.30 -0.94 -0.31 0.00 0.00 175.10 174.62 3kx8 s SER 105 N -0.95 -0.13 -0.01 4.85 1.04 -0.22 -1.12 113.70 117.17 3kx8 s SER 105 Ca 0.10 -0.16 -0.11 0.00 0.48 0.00 0.00 55.95 56.26 3kx8 s SER 105 Cb -0.09 0.35 0.01 0.00 0.10 0.00 0.00 66.02 66.39 3kx8 s SER 105 CO 0.01 -0.59 0.22 0.00 0.98 0.00 0.00 173.24 173.86 3kx8 s ALA 106 N -2.41 -0.56 -0.15 5.32 0.00 0.29 -0.55 121.76 123.71 3kx8 s ALA 106 Ca -0.06 0.12 -0.13 0.00 0.00 0.00 0.00 51.96 51.89 3kx8 s ALA 106 Cb -0.01 0.07 0.04 0.00 0.00 0.00 0.00 23.12 23.22 3kx8 s ALA 106 CO -0.02 -0.23 0.40 -1.58 0.00 0.00 0.00 175.76 174.33 3kx8 s HIS 107 N -1.29 -0.47 -0.61 0.00 5.04 -0.69 -0.93 115.29 116.35 3kx8 s HIS 107 Ca -0.13 1.11 0.16 0.00 -1.54 0.00 0.00 55.06 54.65 3kx8 s HIS 107 Cb -0.06 0.17 0.77 0.00 0.04 0.00 0.00 32.58 33.49 3kx8 s HIS 107 CO 0.03 -0.24 1.69 -0.40 -2.34 0.00 0.00 174.74 173.48 3kx8 n ASP 108 N 3.14 5.25 0.00 9.88 5.68 -0.23 -0.50 116.55 139.76 3kx8 n ASP 108 Ca -0.15 -2.73 0.00 0.00 -0.50 0.00 0.00 54.79 51.41 3kx8 n ASP 108 Cb 0.57 -0.63 0.00 0.00 -1.14 0.00 0.00 41.12 39.91 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 0.77 3.22 0.62 6.12 0.00 -1.24 -4.02 105.19 110.67 3kx8 n GLY 109 Ca 0.27 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 46.21 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 -1.96 1.10 -4.40 1.61 0.31 -1.26 -5.06 118.33 108.67 3kx8 n VAL 110 Ca 0.00 0.11 -0.25 0.00 -0.01 0.00 0.00 64.34 64.19 3kx8 n VAL 110 Cb 0.00 -1.83 -0.12 0.00 -0.91 0.00 0.00 33.84 30.98 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 -6.02 3.21 0.26 4.52 1.11 -1.26 -5.12 116.67 113.37 3kx8 s ASP 111 Ca -0.15 -0.87 -0.30 0.00 0.18 0.00 0.00 52.55 51.41 3kx8 s ASP 111 Cb 0.04 -0.23 -0.11 0.00 1.07 0.00 0.00 42.92 43.69 3kx8 s ASP 111 CO 0.20 0.07 1.57 -1.61 1.18 0.00 0.00 175.17 176.58 3kx8 s GLU 112 N -2.72 4.17 -0.01 8.23 2.02 -1.26 -1.07 118.70 128.06 3kx8 s GLU 112 Ca 0.19 2.49 0.07 0.00 0.02 0.00 0.00 54.97 57.74 3kx8 s GLU 112 Cb -0.07 -3.06 -0.09 0.00 0.10 0.00 0.00 34.13 31.00 3kx8 s GLU 112 CO 0.09 -0.59 0.21 0.44 0.02 0.00 0.00 175.26 175.43 3kx8 n ILE 113 N 2.56 0.00 0.00 -1.63 -5.35 -0.10 -4.02 119.36 110.81 3kx8 n ILE 113 Ca 0.09 -0.24 0.00 0.00 -0.27 0.00 0.00 62.75 62.33 3kx8 n ILE 113 Cb 0.38 0.63 0.00 0.00 -1.74 0.00 0.00 39.64 38.91 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 1.69 1.58 3.40 3.28 0.00 -1.16 -0.31 105.19 113.67 3kx8 n GLY 114 Ca -0.00 -0.66 -0.12 0.00 0.00 0.00 0.00 46.02 45.24 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 -0.50 0.00 1.61 1.04 -1.24 -0.55 113.70 114.07 3kx8 s SER 115 Ca 0.00 0.01 0.00 0.00 0.48 0.00 0.00 55.95 56.44 3kx8 s SER 115 Cb 0.00 0.56 0.00 0.00 0.10 0.00 0.00 66.02 66.68 3kx8 s SER 115 CO 0.00 -0.89 0.00 0.61 0.98 0.00 0.00 173.24 173.94 3kx8 n GLY 116 N -0.17 -0.66 3.26 7.32 0.00 -0.27 -1.79 105.19 112.87 3kx8 n GLY 116 Ca -0.17 -0.37 -0.15 0.00 0.00 0.00 0.00 46.02 45.33 3kx8 n GLY 116 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3kx8 s THR 117 N -4.00 1.25 -0.11 2.61 -4.23 0.11 -1.52 115.64 109.74 3kx8 s THR 117 Ca 0.00 -2.06 -0.09 0.00 -1.18 0.00 0.00 61.69 58.36 3kx8 s THR 117 Cb 0.00 -1.85 0.03 0.00 1.34 0.00 0.00 72.50 72.02 3kx8 s THR 117 CO 0.00 -0.71 0.28 -2.28 -0.54 0.00 0.00 174.62 171.37 3kx8 s HIS 118 N -3.22 -0.33 -0.02 3.99 5.04 -0.30 -1.68 115.29 118.78 3kx8 s HIS 118 Ca 0.17 0.80 0.08 0.00 -1.54 0.00 0.00 55.06 54.56 3kx8 s HIS 118 Cb 0.02 0.10 -0.02 0.00 0.04 0.00 0.00 32.58 32.72 3kx8 s HIS 118 CO 0.01 -0.18 -0.25 -1.21 -2.34 0.00 0.00 174.74 170.77 3kx8 s GLU 119 N 0.47 2.15 0.22 2.88 8.01 -0.52 -0.07 118.70 131.83 3kx8 s GLU 119 Ca -0.03 -0.91 0.08 0.00 0.01 0.00 0.00 54.97 54.12 3kx8 s GLU 119 Cb -0.04 -2.07 -0.05 0.00 -4.31 0.00 0.00 34.13 27.67 3kx8 s GLU 119 CO -0.02 0.56 -0.15 1.03 0.01 0.00 0.00 175.26 176.69 3kx8 s ARG 120 N -0.61 1.40 -0.07 1.61 0.52 -0.04 -1.00 118.95 120.76 3kx8 s ARG 120 Ca 0.10 -1.63 0.04 0.00 -0.52 0.00 0.00 55.73 53.72 3kx8 s ARG 120 Cb -0.10 -1.23 0.00 0.00 0.52 0.00 0.00 34.95 34.14 3kx8 s ARG 120 CO -0.01 0.20 -0.19 0.00 0.02 0.00 0.00 175.30 175.33 3kx8 s ALA 121 N -2.90 1.73 0.10 2.13 0.00 0.89 -1.60 121.76 122.11 3kx8 s ALA 121 Ca 0.24 -0.75 -0.30 0.00 0.00 0.00 0.00 51.96 51.15 3kx8 s ALA 121 Cb -0.01 -0.64 -0.06 0.00 0.00 0.00 0.00 23.12 22.41 3kx8 s ALA 121 CO 0.08 0.25 1.19 0.08 0.00 0.00 0.00 175.76 177.36 3kx8 s VAL 122 N 0.27 3.92 0.07 0.00 1.01 -0.48 -0.67 120.40 124.53 3kx8 s VAL 122 Ca -0.11 1.45 0.07 0.00 0.00 0.00 0.00 61.98 63.39 3kx8 s VAL 122 Cb -0.15 -3.93 -0.03 0.00 0.00 0.00 0.00 36.38 32.27 3kx8 s VAL 122 CO 0.05 0.15 -0.19 0.27 0.00 0.00 0.00 175.10 175.39 3kx8 s ILE 123 N 0.67 1.50 -0.35 2.22 -4.36 0.16 -4.92 121.20 116.12 3kx8 s ILE 123 Ca 0.56 -1.35 -0.27 0.00 -0.26 0.00 0.00 60.65 59.34 3kx8 s ILE 123 Cb -0.30 -1.36 0.01 0.00 1.25 0.00 0.00 42.46 42.06 3kx8 s ILE 123 CO 0.31 -0.03 0.96 -2.28 0.24 0.00 0.00 174.94 174.14 3kx8 s HIS 124 N -1.06 3.10 0.08 1.37 5.65 -1.26 -0.38 115.29 122.79 3kx8 s HIS 124 Ca 0.04 0.89 -0.23 0.00 0.25 0.00 0.00 55.06 56.01 3kx8 s HIS 124 Cb -0.09 -3.64 -0.15 0.00 -1.18 0.00 0.00 32.58 27.52 3kx8 s HIS 124 CO 0.03 -0.80 1.71 -0.07 -0.65 0.00 0.00 174.74 174.96 3kx8 h LEU 125 N 10.05 0.01 0.02 8.88 3.38 -1.73 0.94 115.31 136.85 3kx8 h LEU 125 Ca -0.23 -0.04 0.03 0.00 0.09 0.00 0.00 57.88 57.74 3kx8 h LEU 125 Cb 1.07 -0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.78 3kx8 h LEU 125 CO 0.99 0.04 -0.26 -0.33 0.09 0.00 0.00 178.44 178.97 3kx8 h GLU 126 N -0.03 -0.40 -1.00 1.13 4.39 -1.94 0.20 114.58 116.94 3kx8 h GLU 126 Ca 0.00 0.03 0.04 0.00 0.34 0.00 0.00 59.36 59.77 3kx8 h GLU 126 Cb 0.04 0.09 -0.06 0.00 -0.10 0.00 0.00 28.75 28.72 3kx8 h GLU 126 CO -0.00 -0.26 0.65 0.87 -1.16 0.00 0.00 179.01 179.11 3kx8 h LYS 127 N -0.41 1.22 0.03 2.33 1.57 -1.92 -2.50 116.57 116.89 3kx8 h LYS 127 Ca 0.06 -0.07 -0.00 0.00 -1.87 0.00 0.00 60.65 58.76 3kx8 h LYS 127 Cb 0.49 -0.28 0.00 0.00 0.08 0.00 0.00 32.23 32.52 3kx8 h LYS 127 CO -0.22 0.81 -0.01 0.35 -0.57 0.00 0.00 179.45 179.80 3kx8 h PHE 128 N 1.26 -0.04 -0.44 -1.35 3.57 -0.03 -2.89 116.94 117.02 3kx8 h PHE 128 Ca 0.40 -0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.89 3kx8 h PHE 128 Cb 0.02 0.01 -0.02 0.00 2.79 0.00 0.00 35.95 38.75 3kx8 h PHE 128 CO -0.00 0.32 0.25 -0.91 -2.23 0.00 0.00 178.31 175.74 3kx8 h ASN 129 N -0.40 0.53 -0.21 0.41 2.35 -0.60 -1.37 115.58 116.29 3kx8 h ASN 129 Ca -0.00 -0.03 -0.00 0.00 -0.55 0.00 0.00 56.30 55.72 3kx8 h ASN 129 Cb 0.38 -0.13 -0.01 0.00 0.05 0.00 0.00 38.32 38.60 3kx8 h ASN 129 CO 0.01 0.42 0.13 0.00 -1.65 0.00 0.00 177.43 176.34 3kx8 h ALA 130 N 1.67 0.26 -0.19 -0.83 0.00 -1.47 0.12 119.26 118.81 3kx8 h ALA 130 Ca 0.16 -0.03 -0.04 0.00 0.00 0.00 0.00 54.91 55.00 3kx8 h ALA 130 Cb 0.00 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 3kx8 h ALA 130 CO -0.03 -0.24 -0.05 1.57 0.00 0.00 0.00 179.25 180.50 3kx8 h LYS 131 N 0.26 0.29 -0.10 0.00 5.09 -1.22 -2.48 116.57 118.42 3kx8 h LYS 131 Ca 0.08 -0.06 -0.06 0.00 0.09 0.00 0.00 60.65 60.70 3kx8 h LYS 131 Cb 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 32.23 32.29 3kx8 h LYS 131 CO -0.01 0.37 -0.19 0.28 -2.09 0.00 0.00 179.45 177.80 3kx8 h VAL 132 N 0.28 1.39 -0.49 0.07 2.07 -0.84 -3.19 116.25 115.54 3kx8 h VAL 132 Ca 0.06 -1.47 0.07 0.00 0.82 0.00 0.00 66.70 66.18 3kx8 h VAL 132 Cb 0.29 2.11 -0.03 0.00 -1.52 0.00 0.00 31.29 32.14 3kx8 h VAL 132 CO 0.01 0.42 0.33 0.03 0.02 0.00 0.00 177.57 178.38 3kx8 h ARG 133 N -0.14 0.37 0.00 1.57 3.08 -0.67 -1.23 114.38 117.35 3kx8 h ARG 133 Ca 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.03 3kx8 h ARG 133 Cb 0.77 -0.08 0.00 0.00 0.08 0.00 0.00 29.97 30.74 3kx8 h ARG 133 CO 0.04 0.24 0.04 1.04 -1.07 0.00 0.00 179.97 180.27 3kx8 n GLN 134 N -4.47 0.00 0.00 0.04 6.02 -0.94 -2.26 117.38 115.77 3kx8 n GLN 134 Ca 0.07 0.25 0.00 0.00 -0.01 0.00 0.00 57.00 57.31 3kx8 n GLN 134 Cb 0.28 -1.54 0.00 0.00 1.02 0.00 0.00 30.24 30.00 3kx8 n GLN 134 CO 0.00 0.00 0.00 1.17 -1.01 0.00 0.00 177.06 177.22 3kx8 n LYS 135 N -1.22 0.00 -2.38 -1.09 4.81 -0.52 -5.00 118.16 112.75 3kx8 n LYS 135 Ca 0.00 0.00 -0.42 0.00 -0.87 0.00 0.00 58.31 57.02 3kx8 n LYS 135 Cb 0.04 -0.10 -0.03 0.00 0.02 0.00 0.00 35.03 34.96 3kx8 n LYS 135 CO 0.00 0.00 0.00 0.99 1.17 0.00 0.00 177.40 179.56 3kx8 s THR 136 N 0.00 4.06 -1.24 3.15 2.01 -0.86 -5.11 115.64 117.65 3kx8 s THR 136 Ca 0.00 1.42 0.00 0.00 0.31 0.00 0.00 61.69 63.42 3kx8 s THR 136 Cb 0.00 -3.91 0.00 0.00 0.01 0.00 0.00 72.50 68.60 3kx8 s THR 136 CO 0.00 0.01 0.31 -2.65 -0.69 0.00 0.00 174.62 171.60