#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 0.54 -0.00 5.15 0.31 -1.26 -2.27 118.33 120.80 3kx8 n VAL 7 Ca 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 64.34 64.19 3kx8 n VAL 7 Cb 0.00 -1.67 0.00 0.00 -0.91 0.00 0.00 33.84 31.26 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 2.79 0.58 3.79 2.92 0.00 0.20 -5.02 105.19 110.45 3kx8 n GLY 8 Ca 0.13 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.80 3kx8 n GLY 8 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 3kx8 s GLU 9 N -0.81 3.96 -0.12 1.61 -1.05 -0.96 -4.79 118.70 116.54 3kx8 s GLU 9 Ca 0.00 1.43 0.00 0.00 -0.15 0.00 0.00 54.97 56.25 3kx8 s GLU 9 Cb 0.00 -2.29 0.02 0.00 -0.44 0.00 0.00 34.13 31.42 3kx8 s GLU 9 CO 0.00 -0.30 -0.11 0.50 0.95 0.00 0.00 175.26 176.30 3kx8 s ARG 10 N -2.91 1.84 0.02 -4.83 3.52 -1.26 -1.76 118.95 113.57 3kx8 s ARG 10 Ca 0.63 -0.39 0.05 0.00 -0.13 0.00 0.00 55.73 55.89 3kx8 s ARG 10 Cb -0.19 -1.76 -0.03 0.00 -1.56 0.00 0.00 34.95 31.41 3kx8 s ARG 10 CO 0.23 -0.22 -0.10 0.12 -0.81 0.00 0.00 175.30 174.52 3kx8 s PHE 11 N 1.49 2.78 0.10 5.12 2.19 0.19 -4.98 117.98 124.87 3kx8 s PHE 11 Ca 0.02 -0.11 0.06 0.00 0.33 0.00 0.00 56.93 57.24 3kx8 s PHE 11 Cb -0.13 -1.55 -0.03 0.00 -1.31 0.00 0.00 43.02 39.99 3kx8 s PHE 11 CO -0.07 0.34 -0.16 0.99 1.83 0.00 0.00 175.22 178.14 3kx8 s THR 12 N -0.99 1.36 -0.26 0.12 2.01 -1.26 -0.71 115.64 115.90 3kx8 s THR 12 Ca 0.17 -1.49 -0.04 0.00 0.31 0.00 0.00 61.69 60.63 3kx8 s THR 12 Cb -0.11 -1.35 0.14 0.00 0.01 0.00 0.00 72.50 71.20 3kx8 s THR 12 CO 0.07 -0.23 0.51 -2.28 -0.69 0.00 0.00 174.62 172.00 3kx8 s HIS 13 N -1.48 -1.17 -0.11 4.92 5.04 -0.68 -5.00 115.29 116.81 3kx8 s HIS 13 Ca 0.04 1.53 -0.03 0.00 -1.54 0.00 0.00 55.06 55.06 3kx8 s HIS 13 Cb -0.09 0.40 -0.03 0.00 0.04 0.00 0.00 32.58 32.90 3kx8 s HIS 13 CO 0.03 -0.71 0.00 -0.51 -2.34 0.00 0.00 174.74 171.21 3kx8 s ASP 14 N 2.72 5.22 -0.19 9.88 1.01 -1.26 -1.18 116.67 132.88 3kx8 s ASP 14 Ca 0.09 0.09 -0.04 0.00 0.71 0.00 0.00 52.55 53.40 3kx8 s ASP 14 Cb -0.14 -1.59 0.09 0.00 1.01 0.00 0.00 42.92 42.29 3kx8 s ASP 14 CO -0.17 0.32 0.29 0.12 0.21 0.00 0.00 175.17 175.94 3kx8 s PHE 15 N -0.52 -0.51 -0.06 4.23 2.19 -0.13 -4.99 117.98 118.19 3kx8 s PHE 15 Ca 0.09 0.74 -0.30 0.00 0.33 0.00 0.00 56.93 57.80 3kx8 s PHE 15 Cb -0.12 -0.10 -0.03 0.00 -1.31 0.00 0.00 43.02 41.46 3kx8 s PHE 15 CO 0.02 -0.54 1.23 0.08 1.83 0.00 0.00 175.22 177.85 3kx8 s VAL 16 N 2.44 4.19 -0.25 3.12 1.01 -1.26 -0.47 120.40 129.16 3kx8 s VAL 16 Ca 0.06 1.51 -0.29 0.00 0.00 0.00 0.00 61.98 63.26 3kx8 s VAL 16 Cb -0.14 -3.97 -0.01 0.00 0.00 0.00 0.00 36.38 32.26 3kx8 s VAL 16 CO -0.12 -0.02 1.43 -0.69 0.00 0.00 0.00 175.10 175.71 3kx8 s VAL 17 N 2.38 3.96 0.59 2.92 1.01 0.01 -4.92 120.40 126.35 3kx8 s VAL 17 Ca 0.57 1.09 -0.06 0.00 0.00 0.00 0.00 61.98 63.59 3kx8 s VAL 17 Cb -0.25 -3.95 0.01 0.00 0.00 0.00 0.00 36.38 32.19 3kx8 s VAL 17 CO 0.22 -0.37 0.90 -2.16 0.00 0.00 0.00 175.10 173.68 3kx8 s PRO 18 N 4.32 2.85 0.60 2.72 0.04 -1.26 -0.04 135.00 144.23 3kx8 s PRO 18 Ca 0.62 -0.07 0.30 0.00 0.04 0.00 0.00 61.00 61.89 3kx8 s PRO 18 Cb -0.21 -2.28 1.72 0.00 0.04 0.00 0.00 34.50 33.77 3kx8 s PRO 18 CO 0.25 -0.73 2.12 -1.35 0.04 0.00 0.00 177.00 177.33 3kx8 h PRO 19 N -0.19 0.00 -0.57 0.56 0.11 -1.95 -2.79 132.00 127.17 3kx8 h PRO 19 Ca -0.45 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.66 3kx8 h PRO 19 Cb 1.26 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.37 3kx8 h PRO 19 CO 0.60 0.00 0.00 -2.39 -0.21 0.00 0.00 178.00 176.00 3kx8 n HIS 20 N -3.71 0.80 -1.29 0.65 1.44 -1.26 -3.70 115.22 108.14 3kx8 n HIS 20 Ca 0.01 -0.32 0.03 0.00 -2.01 0.00 0.00 57.72 55.43 3kx8 n HIS 20 Cb 0.29 -0.15 0.21 0.00 0.12 0.00 0.00 29.99 30.46 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 0.51 1.97 -2.41 -1.40 4.76 -1.05 -4.76 118.16 115.78 3kx8 n LYS 21 Ca 0.14 -3.01 -0.24 0.00 -2.87 0.00 0.00 58.31 52.33 3kx8 n LYS 21 Cb 0.53 -1.74 0.07 0.00 -1.84 0.00 0.00 35.03 32.05 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 2.37 0.22 -0.18 -4.23 -1.24 -2.37 115.64 107.13 3kx8 s THR 22 Ca 0.41 -0.45 -0.08 0.00 -1.18 0.00 0.00 61.69 60.38 3kx8 s THR 22 Cb 0.36 -2.92 0.17 0.00 1.34 0.00 0.00 72.50 71.45 3kx8 s THR 22 CO 0.02 0.00 1.72 0.58 -0.54 0.00 0.00 174.62 176.40 3kx8 h VAL 23 N -0.40 0.69 0.00 2.29 2.07 -1.71 -1.95 116.25 117.23 3kx8 h VAL 23 Ca -0.42 -0.12 -0.02 0.00 0.82 0.00 0.00 66.70 66.95 3kx8 h VAL 23 Cb 1.30 0.30 -0.00 0.00 -1.52 0.00 0.00 31.29 31.37 3kx8 h VAL 23 CO 0.53 0.06 -0.11 0.08 0.02 0.00 0.00 177.57 178.15 3kx8 h ARG 24 N 0.35 0.00 0.00 1.57 0.11 -1.88 -2.69 114.38 111.84 3kx8 h ARG 24 Ca 0.34 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.42 3kx8 h ARG 24 Cb 0.48 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.56 3kx8 h ARG 24 CO -0.37 0.11 -0.33 0.45 0.10 0.00 0.00 179.97 179.93 3kx8 h HIS 25 N 0.00 0.00 -0.04 4.08 3.86 -1.65 -2.56 115.15 118.84 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 0.52 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.99 3kx8 h HIS 25 CO 0.00 0.00 -0.02 1.25 0.86 0.00 0.00 177.93 180.02 3kx8 h LEU 26 N 0.00 0.08 -7.02 2.43 5.85 -1.37 -3.37 115.31 111.91 3kx8 h LEU 26 Ca 0.00 -0.41 -0.62 0.00 0.84 0.00 0.00 57.88 57.70 3kx8 h LEU 26 Cb 0.90 -0.02 -0.41 0.00 0.37 0.00 0.00 40.66 41.50 3kx8 h LEU 26 CO 0.00 0.47 -0.68 -0.31 -0.34 0.00 0.00 178.44 177.58 3kx8 s TYR 27 N -4.58 2.77 0.65 1.25 1.51 -1.24 -4.93 117.35 112.79 3kx8 s TYR 27 Ca -0.15 -2.95 0.39 0.00 -1.01 0.00 0.00 57.07 53.35 3kx8 s TYR 27 Cb 0.03 -2.29 2.18 0.00 -0.11 0.00 0.00 41.96 41.77 3kx8 s TYR 27 CO 0.69 -0.68 2.27 -1.35 -1.11 0.00 0.00 175.55 175.37 3kx8 h PRO 28 N 5.95 0.00 -0.00 -1.71 0.11 -1.63 -1.71 132.00 133.01 3kx8 h PRO 28 Ca 0.08 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.19 3kx8 h PRO 28 Cb 0.84 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.95 3kx8 h PRO 28 CO 0.61 0.00 0.00 -0.85 -0.21 0.00 0.00 178.00 177.55 3kx8 n GLU 29 N -3.20 1.11 -3.40 1.05 0.00 -1.26 -4.76 120.64 110.17 3kx8 n GLU 29 Ca -0.02 -0.15 -0.43 0.00 0.00 0.00 0.00 57.16 56.55 3kx8 n GLU 29 Cb 0.14 -1.49 -0.09 0.00 0.00 0.00 0.00 31.44 29.99 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 -1.99 6.15 0.32 -1.84 0.15 -0.64 -4.92 113.70 110.92 3kx8 s SER 30 Ca 0.46 -0.76 0.05 0.00 0.70 0.00 0.00 55.95 56.39 3kx8 s SER 30 Cb 0.22 -2.19 0.54 0.00 -1.71 0.00 0.00 66.02 62.88 3kx8 s SER 30 CO 0.36 -0.49 1.80 -0.65 1.20 0.00 0.00 173.24 175.46 3kx8 h PRO 31 N 8.66 0.43 0.00 5.44 0.11 -1.88 -2.80 132.00 141.96 3kx8 h PRO 31 Ca -0.27 -0.13 0.00 0.00 0.11 0.00 0.00 66.00 65.71 3kx8 h PRO 31 Cb 1.12 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 32.18 3kx8 h PRO 31 CO 0.75 0.59 0.00 0.93 -0.21 0.00 0.00 178.00 180.06 3kx8 h GLU 32 N 0.40 0.00 -0.01 1.05 3.07 -1.96 -2.88 114.58 114.24 3kx8 h GLU 32 Ca 0.07 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.93 3kx8 h GLU 32 Cb 0.52 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.43 3kx8 h GLU 32 CO 0.03 0.00 -0.54 1.19 -1.40 0.00 0.00 179.01 178.30 3kx8 n PHE 33 N -3.05 0.00 0.31 4.33 0.99 -1.07 -4.62 117.46 114.36 3kx8 n PHE 33 Ca -0.02 0.00 0.16 0.00 -0.00 0.00 0.00 57.45 57.59 3kx8 n PHE 33 Cb 0.15 0.00 0.66 0.00 -1.00 0.00 0.00 39.48 39.29 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 2.47 1.00 -0.13 4.37 0.00 -1.39 -2.76 119.26 122.81 3kx8 h ALA 34 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3kx8 h ALA 34 Cb 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.24 3kx8 h ALA 34 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 179.25 178.40 3kx8 n GLU 35 N -2.83 2.25 -2.04 0.00 0.00 -1.26 -4.97 120.64 111.79 3kx8 n GLU 35 Ca 0.01 -2.52 -0.34 0.00 0.00 0.00 0.00 57.16 54.31 3kx8 n GLU 35 Cb 0.27 -1.56 0.02 0.00 0.00 0.00 0.00 31.44 30.16 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 -2.49 2.72 0.51 -1.84 0.08 -1.04 -5.00 117.98 110.92 3kx8 s PHE 36 Ca 0.32 1.54 -0.21 0.00 0.12 0.00 0.00 56.93 58.71 3kx8 s PHE 36 Cb 0.26 -3.18 -0.09 0.00 -0.57 0.00 0.00 43.02 39.44 3kx8 s PHE 36 CO 0.06 -1.51 0.79 -2.30 -0.10 0.00 0.00 175.22 172.16 3kx8 n PRO 37 N -1.84 0.88 -1.95 0.24 -0.02 -1.26 -4.85 135.00 126.20 3kx8 n PRO 37 Ca 0.11 0.33 -0.42 0.00 -2.02 0.00 0.00 63.50 61.49 3kx8 n PRO 37 Cb 0.52 -1.89 0.00 0.00 -0.02 0.00 0.00 33.50 32.10 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 -0.13 2.97 -4.38 -0.52 -0.58 -1.26 -4.50 120.64 112.25 3kx8 n GLU 38 Ca 0.11 -2.81 -0.24 0.00 -0.42 0.00 0.00 57.16 53.81 3kx8 n GLU 38 Cb 0.44 -3.30 -0.11 0.00 -0.57 0.00 0.00 31.44 27.89 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 3.17 2.06 -0.05 2.62 -7.23 -1.26 -4.29 120.40 115.42 3kx8 s VAL 39 Ca 0.48 -2.01 -0.32 0.00 -1.81 0.00 0.00 61.98 58.31 3kx8 s VAL 39 Cb 0.12 -1.99 -0.10 0.00 0.56 0.00 0.00 36.38 34.97 3kx8 s VAL 39 CO -0.05 -0.26 1.94 0.33 -0.31 0.00 0.00 175.10 176.75 3kx8 n PHE 40 N 0.18 2.38 -2.38 2.82 -0.00 0.06 -2.48 117.46 118.05 3kx8 n PHE 40 Ca -0.12 -0.16 -0.38 0.00 -0.00 0.00 0.00 57.45 56.79 3kx8 n PHE 40 Cb 0.57 -2.72 -0.03 0.00 -0.00 0.00 0.00 39.48 37.30 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 4.50 3.19 0.25 3.13 0.00 -1.00 -4.76 121.76 127.06 3kx8 s ALA 41 Ca 0.92 0.90 -0.04 0.00 0.00 0.00 0.00 51.96 53.74 3kx8 s ALA 41 Cb -0.58 -3.35 0.42 0.00 0.00 0.00 0.00 23.12 19.61 3kx8 s ALA 41 CO 0.47 -0.40 1.80 1.15 0.00 0.00 0.00 175.76 178.78 3kx8 h THR 42 N 2.43 0.88 -0.58 0.00 2.02 -1.93 -1.56 112.91 114.17 3kx8 h THR 42 Ca -0.48 -0.26 0.02 0.00 0.77 0.00 0.00 66.41 66.46 3kx8 h THR 42 Cb 1.23 0.05 -0.03 0.00 -1.74 0.00 0.00 68.15 67.66 3kx8 h THR 42 CO 0.63 0.14 0.39 1.23 0.37 0.00 0.00 175.52 178.28 3kx8 h GLY 43 N 0.76 0.79 -2.13 2.16 0.00 -1.99 0.84 103.07 103.50 3kx8 h GLY 43 Ca 0.41 -0.28 0.00 0.00 0.00 0.00 0.00 47.33 47.46 3kx8 h GLY 43 CO -0.27 0.26 0.00 0.69 0.00 0.00 0.00 176.54 177.22 3kx8 n PHE 44 N -4.46 0.00 0.00 5.60 3.72 -0.59 -2.38 117.46 119.36 3kx8 n PHE 44 Ca 0.07 -0.45 0.00 0.00 -0.05 0.00 0.00 57.45 57.01 3kx8 n PHE 44 Cb 0.11 -0.25 0.00 0.00 -0.94 0.00 0.00 39.48 38.40 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 0.70 0.00 -0.19 -4.37 0.31 0.29 -1.15 118.33 113.93 3kx8 n VAL 46 Ca 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 64.34 64.29 3kx8 n VAL 46 Cb 0.41 0.00 0.15 0.00 -0.91 0.00 0.00 33.84 33.49 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 1.03 -1.46 2.92 0.00 -1.73 -1.18 103.07 102.66 3kx8 h GLY 47 Ca 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 47.33 46.75 3kx8 h GLY 47 CO 0.00 0.54 0.00 -0.10 0.00 0.00 0.00 176.54 176.98 3kx8 n LEU 48 N -4.28 0.83 0.00 3.11 7.94 -0.30 -1.27 117.00 123.03 3kx8 n LEU 48 Ca 0.05 -0.41 0.00 0.00 -1.11 0.00 0.00 56.01 54.54 3kx8 n LEU 48 Cb 0.21 -0.22 0.00 0.00 0.53 0.00 0.00 43.42 43.94 3kx8 n LEU 48 CO 0.40 0.16 0.00 -0.62 -1.11 0.00 0.00 177.39 176.22 3kx8 n GLU 50 N 0.51 0.00 -0.19 1.96 1.02 -0.45 -1.95 120.64 121.54 3kx8 n GLU 50 Ca 0.00 0.00 -0.04 0.00 -0.02 0.00 0.00 57.16 57.10 3kx8 n GLU 50 Cb 0.16 0.00 0.07 0.00 -0.02 0.00 0.00 31.44 31.64 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 0.58 -0.30 -0.32 7.01 -1.45 0.42 115.95 121.89 3kx8 h TRP 51 Ca 0.00 0.02 0.02 0.00 2.11 0.00 0.00 58.89 61.04 3kx8 h TRP 51 Cb 0.00 -0.18 -0.03 0.00 -2.10 0.00 0.00 29.16 26.86 3kx8 h TRP 51 CO 0.00 0.29 0.15 0.00 -2.79 0.00 0.00 178.44 176.09 3kx8 h ALA 52 N 1.29 0.37 -0.75 2.65 0.00 -1.67 -1.46 119.26 119.69 3kx8 h ALA 52 Ca 0.25 0.01 -0.03 0.00 0.00 0.00 0.00 54.91 55.14 3kx8 h ALA 52 Cb 0.12 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 17.83 3kx8 h ALA 52 CO -0.15 -0.24 0.36 0.00 0.00 0.00 0.00 179.25 179.23 3kx8 h VAL 54 N 1.05 1.25 -0.50 0.00 2.07 -0.80 -2.96 116.25 116.37 3kx8 h VAL 54 Ca 0.26 -0.62 -0.07 0.00 0.82 0.00 0.00 66.70 67.09 3kx8 h VAL 54 Cb 0.11 0.09 -0.02 0.00 -1.52 0.00 0.00 31.29 29.95 3kx8 h VAL 54 CO -0.03 0.28 0.04 0.03 0.02 0.00 0.00 177.57 177.91 3kx8 h ARG 55 N 1.21 0.85 -1.71 1.57 3.08 -1.04 -2.86 114.38 115.47 3kx8 h ARG 55 Ca 0.30 -0.25 0.00 0.00 0.07 0.00 0.00 59.98 60.11 3kx8 h ARG 55 Cb 0.03 -0.09 0.00 0.00 0.08 0.00 0.00 29.97 29.99 3kx8 h ARG 55 CO -0.05 0.86 0.00 0.00 -1.07 0.00 0.00 179.97 179.71 3kx8 n ALA 56 N -2.42 1.85 0.00 0.04 0.00 -0.73 -4.58 120.51 114.67 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 0.28 -1.05 0.00 0.00 0.00 0.00 0.00 19.45 18.68 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 0.92 0.00 0.89 0.00 0.00 -1.08 -4.75 120.51 116.49 3kx8 n ALA 58 Ca 0.00 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.54 3kx8 n ALA 58 Cb 0.16 0.00 0.50 0.00 0.00 0.00 0.00 19.45 20.10 3kx8 n ALA 58 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 3kx8 n PRO 59 N 0.00 0.19 -0.04 0.00 -0.05 -1.26 -2.59 135.00 131.25 3kx8 n PRO 59 Ca 0.00 0.11 0.08 0.00 -0.05 0.00 0.00 63.50 63.64 3kx8 n PRO 59 Cb 0.00 -1.50 0.09 0.00 -0.05 0.00 0.00 33.50 32.04 3kx8 n PRO 59 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 175.50 176.11 3kx8 n TYR 60 N -1.37 0.11 -3.36 0.54 4.01 -1.26 -4.95 117.16 110.88 3kx8 n TYR 60 Ca 0.08 -0.08 -0.38 0.00 -0.16 0.00 0.00 57.90 57.36 3kx8 n TYR 60 Cb 0.20 -0.00 -0.06 0.00 -0.31 0.00 0.00 39.34 39.16 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 -1.27 4.49 0.53 7.72 1.43 -1.07 -5.08 118.68 125.43 3kx8 s LEU 61 Ca 0.21 1.12 -0.16 0.00 -1.03 0.00 0.00 54.13 54.27 3kx8 s LEU 61 Cb 0.14 -2.77 -0.07 0.00 0.03 0.00 0.00 46.19 43.51 3kx8 s LEU 61 CO 0.20 0.27 0.99 -1.61 0.23 0.00 0.00 176.35 176.44 3kx8 s GLU 62 N -0.96 3.88 0.26 1.70 0.41 -1.26 -4.96 118.70 117.78 3kx8 s GLU 62 Ca 0.27 0.96 -0.30 0.00 -0.41 0.00 0.00 54.97 55.49 3kx8 s GLU 62 Cb -0.18 -2.12 -0.14 0.00 -1.78 0.00 0.00 34.13 29.91 3kx8 s GLU 62 CO 0.16 -0.33 1.21 -2.30 -0.49 0.00 0.00 175.26 173.51 3kx8 n PRO 63 N -1.69 1.66 -0.92 0.39 -0.02 -1.26 -1.28 135.00 131.87 3kx8 n PRO 63 Ca 0.07 0.59 0.00 0.00 -2.02 0.00 0.00 63.50 62.13 3kx8 n PRO 63 Cb 0.54 -2.10 0.00 0.00 -0.02 0.00 0.00 33.50 31.92 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 1.56 0.94 3.92 -1.23 0.00 -1.26 -5.04 105.19 104.09 3kx8 n GLY 64 Ca 0.10 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.08 3.52 0.00 1.61 2.02 -0.41 -1.65 118.70 123.72 3kx8 s GLU 65 Ca 0.00 -0.32 0.00 0.00 0.02 0.00 0.00 54.97 54.67 3kx8 s GLU 65 Cb 0.00 -2.89 0.00 0.00 0.10 0.00 0.00 34.13 31.34 3kx8 s GLU 65 CO 0.00 0.47 0.00 0.41 0.02 0.00 0.00 175.26 176.16 3kx8 n GLY 66 N -0.29 4.45 3.29 -1.39 0.00 -0.07 -4.83 105.19 106.36 3kx8 n GLY 66 Ca -0.04 -1.35 -0.09 0.00 0.00 0.00 0.00 46.02 44.53 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 0.63 0.00 0.01 1.61 1.04 -1.26 -0.92 113.70 114.80 3kx8 s SER 67 Ca 0.00 -0.65 0.02 0.00 0.48 0.00 0.00 55.95 55.79 3kx8 s SER 67 Cb 0.00 0.41 -0.01 0.00 0.10 0.00 0.00 66.02 66.53 3kx8 s SER 67 CO 0.00 -0.83 -0.06 -0.76 0.98 0.00 0.00 173.24 172.57 3kx8 s LEU 68 N -2.89 2.07 -0.02 2.42 1.02 0.25 -4.92 118.68 116.61 3kx8 s LEU 68 Ca 0.09 -0.19 -0.30 0.00 0.02 0.00 0.00 54.13 53.74 3kx8 s LEU 68 Cb 0.03 -0.23 -0.04 0.00 0.02 0.00 0.00 46.19 45.97 3kx8 s LEU 68 CO -0.07 -0.00 1.26 -0.83 0.02 0.00 0.00 176.35 176.73 3kx8 s GLY 69 N -0.45 2.08 -0.00 -3.19 0.00 -1.26 -0.22 107.32 104.28 3kx8 s GLY 69 Ca -0.01 0.73 0.10 0.00 0.00 0.00 0.00 44.72 45.55 3kx8 s GLY 69 CO -0.00 2.27 0.39 -1.30 0.00 0.00 0.00 173.10 174.46 3kx8 n THR 70 N 4.52 0.00 -3.59 0.90 -2.24 0.27 -4.91 114.28 109.23 3kx8 n THR 70 Ca 0.11 -0.25 -0.11 0.00 -2.27 0.00 0.00 64.05 61.53 3kx8 n THR 70 Cb 0.45 0.83 -0.06 0.00 -2.10 0.00 0.00 70.33 69.45 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 -2.15 -1.93 -0.12 6.98 0.00 -1.17 -4.95 121.76 118.43 3kx8 s ALA 71 Ca 0.02 1.64 -0.07 0.00 0.00 0.00 0.00 51.96 53.55 3kx8 s ALA 71 Cb 0.07 -0.83 0.04 0.00 0.00 0.00 0.00 23.12 22.41 3kx8 s ALA 71 CO 0.42 -0.30 0.28 -1.50 0.00 0.00 0.00 175.76 174.67 3kx8 s ILE 72 N -0.77 -0.03 -0.31 0.00 1.10 -1.26 -1.68 121.20 118.25 3kx8 s ILE 72 Ca -0.01 0.10 -0.02 0.00 -0.51 0.00 0.00 60.65 60.20 3kx8 s ILE 72 Cb -0.02 -0.42 0.12 0.00 0.15 0.00 0.00 42.46 42.29 3kx8 s ILE 72 CO 0.01 0.04 0.19 0.00 -2.11 0.00 0.00 174.94 173.07 3kx8 s VAL 74 N 1.88 0.09 0.58 0.00 -7.23 -1.26 -0.25 120.40 114.21 3kx8 s VAL 74 Ca 0.12 -0.78 -0.04 0.00 -1.81 0.00 0.00 61.98 59.46 3kx8 s VAL 74 Cb -0.17 -0.26 0.02 0.00 0.56 0.00 0.00 36.38 36.53 3kx8 s VAL 74 CO -0.26 -0.43 0.86 0.42 -0.31 0.00 0.00 175.10 175.38 3kx8 s THR 75 N -1.29 3.39 -0.31 5.32 -4.23 -0.83 -4.92 115.64 112.78 3kx8 s THR 75 Ca -0.14 -0.22 -0.03 0.00 -1.18 0.00 0.00 61.69 60.13 3kx8 s THR 75 Cb -0.09 -3.34 0.11 0.00 1.34 0.00 0.00 72.50 70.53 3kx8 s THR 75 CO -0.01 -0.31 0.16 -2.28 -0.54 0.00 0.00 174.62 171.64 3kx8 s HIS 76 N -2.92 0.46 -0.23 3.99 2.46 -1.26 -3.44 115.29 114.35 3kx8 s HIS 76 Ca 0.54 -1.12 0.22 0.00 0.47 0.00 0.00 55.06 55.17 3kx8 s HIS 76 Cb -0.10 -0.91 -0.31 0.00 -0.13 0.00 0.00 32.58 31.12 3kx8 s HIS 76 CO 0.43 -0.83 0.56 0.25 -2.47 0.00 0.00 174.74 172.68 3kx8 n THR 77 N 4.87 0.00 -3.87 0.89 -2.24 0.06 -4.95 114.28 109.04 3kx8 n THR 77 Ca -0.00 -0.39 -0.10 0.00 -2.27 0.00 0.00 64.05 61.28 3kx8 n THR 77 Cb 0.40 0.21 -0.09 0.00 -2.10 0.00 0.00 70.33 68.76 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 -3.40 -0.26 0.01 6.98 0.00 -1.25 -5.01 121.76 118.83 3kx8 s ALA 78 Ca -0.05 -0.40 -0.02 0.00 0.00 0.00 0.00 51.96 51.50 3kx8 s ALA 78 Cb 0.14 0.29 -0.04 0.00 0.00 0.00 0.00 23.12 23.52 3kx8 s ALA 78 CO 0.90 -0.37 0.16 0.00 0.00 0.00 0.00 175.76 176.45 3kx8 s ALA 79 N -2.73 3.87 -0.18 0.00 0.00 -1.26 -4.82 121.76 116.64 3kx8 s ALA 79 Ca -0.04 -0.81 -0.00 0.00 0.00 0.00 0.00 51.96 51.11 3kx8 s ALA 79 Cb -0.00 -1.79 0.04 0.00 0.00 0.00 0.00 23.12 21.37 3kx8 s ALA 79 CO -0.05 0.75 -0.06 0.99 0.00 0.00 0.00 175.76 177.39 3kx8 s THR 80 N -1.33 1.26 0.74 0.00 2.01 -1.26 -5.01 115.64 112.04 3kx8 s THR 80 Ca 0.28 -0.77 -0.11 0.00 0.31 0.00 0.00 61.69 61.39 3kx8 s THR 80 Cb -0.13 -1.43 0.03 0.00 0.01 0.00 0.00 72.50 70.99 3kx8 s THR 80 CO 0.19 0.11 1.08 -2.16 -0.69 0.00 0.00 174.62 173.15 3kx8 s PRO 81 N 1.56 2.60 0.55 4.92 0.04 -1.26 -0.76 135.00 142.65 3kx8 s PRO 81 Ca -0.00 0.74 -0.21 0.00 0.04 0.00 0.00 61.00 61.57 3kx8 s PRO 81 Cb -0.16 -1.97 -0.06 0.00 0.04 0.00 0.00 34.50 32.36 3kx8 s PRO 81 CO -0.08 -1.28 1.15 -2.30 0.04 0.00 0.00 177.00 174.53 3kx8 n PRO 82 N -3.22 1.31 0.00 0.56 -0.02 -1.26 -3.30 135.00 129.07 3kx8 n PRO 82 Ca 0.07 0.49 0.00 0.00 -2.02 0.00 0.00 63.50 62.04 3kx8 n PRO 82 Cb 0.55 -2.33 0.00 0.00 -0.02 0.00 0.00 33.50 31.70 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 1.03 3.15 3.86 -1.23 0.00 0.94 -4.99 105.19 107.95 3kx8 n GLY 83 Ca 0.12 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.82 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 3.52 -0.27 0.99 1.43 -1.21 -4.77 118.68 118.38 3kx8 s LEU 84 Ca 0.00 1.42 -0.12 0.00 -1.03 0.00 0.00 54.13 54.40 3kx8 s LEU 84 Cb 0.00 -4.39 -0.05 0.00 0.03 0.00 0.00 46.19 41.79 3kx8 s LEU 84 CO 0.00 -0.65 0.25 -0.89 0.23 0.00 0.00 176.35 175.28 3kx8 s THR 85 N -2.78 5.27 -0.18 5.49 2.01 -1.26 -0.81 115.64 123.39 3kx8 s THR 85 Ca 0.56 0.31 -0.18 0.00 0.31 0.00 0.00 61.69 62.69 3kx8 s THR 85 Cb -0.10 -3.58 -0.04 0.00 0.01 0.00 0.00 72.50 68.79 3kx8 s THR 85 CO 0.40 0.24 0.47 -0.69 -0.69 0.00 0.00 174.62 174.34 3kx8 s VAL 86 N 1.74 5.15 -0.28 3.82 1.01 0.38 -3.82 120.40 128.39 3kx8 s VAL 86 Ca 0.10 0.87 -0.07 0.00 0.00 0.00 0.00 61.98 62.89 3kx8 s VAL 86 Cb -0.16 -3.80 0.00 0.00 0.00 0.00 0.00 36.38 32.43 3kx8 s VAL 86 CO 0.10 0.23 0.07 -0.89 0.00 0.00 0.00 175.10 174.61 3kx8 s THR 87 N 1.32 3.94 -0.11 3.92 2.01 0.22 -0.95 115.64 125.98 3kx8 s THR 87 Ca 0.23 -0.63 -0.13 0.00 0.31 0.00 0.00 61.69 61.47 3kx8 s THR 87 Cb -0.15 -2.99 -0.05 0.00 0.01 0.00 0.00 72.50 69.32 3kx8 s THR 87 CO 0.09 0.13 0.30 -0.69 -0.69 0.00 0.00 174.62 173.76 3kx8 s VAL 88 N 1.51 5.27 -0.19 3.82 1.01 -0.32 -1.58 120.40 129.91 3kx8 s VAL 88 Ca 0.03 0.57 -0.03 0.00 0.00 0.00 0.00 61.98 62.54 3kx8 s VAL 88 Cb -0.17 -3.61 -0.01 0.00 0.00 0.00 0.00 36.38 32.59 3kx8 s VAL 88 CO 0.02 0.48 -0.05 -0.89 0.00 0.00 0.00 175.10 174.66 3kx8 s THR 89 N -0.24 3.47 -0.19 3.92 2.01 0.04 -1.69 115.64 122.96 3kx8 s THR 89 Ca 0.18 -0.48 -0.02 0.00 0.31 0.00 0.00 61.69 61.68 3kx8 s THR 89 Cb -0.14 -2.55 -0.00 0.00 0.01 0.00 0.00 72.50 69.82 3kx8 s THR 89 CO 0.07 0.45 -0.09 0.00 -0.69 0.00 0.00 174.62 174.36 3kx8 s ALA 90 N 1.07 2.69 -0.14 7.40 0.00 0.11 -1.47 121.76 131.43 3kx8 s ALA 90 Ca 0.01 -1.12 0.02 0.00 0.00 0.00 0.00 51.96 50.87 3kx8 s ALA 90 Cb -0.15 -1.51 0.00 0.00 0.00 0.00 0.00 23.12 21.47 3kx8 s ALA 90 CO -0.00 -0.27 -0.19 -2.00 0.00 0.00 0.00 175.76 173.29 3kx8 s GLU 91 N 1.21 3.10 0.07 0.00 2.12 0.52 -0.64 118.70 125.08 3kx8 s GLU 91 Ca 0.02 -0.81 -0.31 0.00 0.36 0.00 0.00 54.97 54.23 3kx8 s GLU 91 Cb -0.14 -2.50 -0.07 0.00 0.26 0.00 0.00 34.13 31.67 3kx8 s GLU 91 CO -0.03 0.01 1.49 -1.17 -0.54 0.00 0.00 175.26 175.02 3kx8 s LEU 92 N 0.79 4.35 -0.24 2.70 2.96 -0.72 -0.25 118.68 128.27 3kx8 s LEU 92 Ca -0.07 2.33 0.06 0.00 -0.22 0.00 0.00 54.13 56.23 3kx8 s LEU 92 Cb -0.16 -3.57 -0.19 0.00 0.50 0.00 0.00 46.19 42.77 3kx8 s LEU 92 CO -0.01 -0.77 -0.12 0.54 -1.32 0.00 0.00 176.35 174.67 3kx8 n ARG 93 N 4.96 0.66 -3.55 1.98 1.74 0.33 -0.63 116.66 122.16 3kx8 n ARG 93 Ca 0.14 0.12 -0.11 0.00 -0.77 0.00 0.00 57.85 57.23 3kx8 n ARG 93 Cb 0.42 -1.53 -0.04 0.00 -1.02 0.00 0.00 32.46 30.29 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 -6.29 -0.40 -0.19 0.55 1.04 -1.21 -4.82 113.70 102.39 3kx8 s SER 94 Ca -0.28 0.30 -0.01 0.00 0.48 0.00 0.00 55.95 56.44 3kx8 s SER 94 Cb 0.08 0.35 0.05 0.00 0.10 0.00 0.00 66.02 66.60 3kx8 s SER 94 CO 0.66 -0.46 -0.04 -0.69 0.98 0.00 0.00 173.24 173.69 3kx8 s VAL 95 N -1.80 1.12 -0.56 5.02 1.01 -1.26 -1.68 120.40 122.25 3kx8 s VAL 95 Ca -0.00 -0.75 0.04 0.00 0.00 0.00 0.00 61.98 61.26 3kx8 s VAL 95 Cb -0.01 -1.36 0.15 0.00 0.00 0.00 0.00 36.38 35.16 3kx8 s VAL 95 CO -0.01 0.03 0.36 -1.61 0.00 0.00 0.00 175.10 173.87 3kx8 s GLU 96 N 1.61 1.85 6.90 2.72 2.02 -0.17 -5.01 118.70 128.62 3kx8 s GLU 96 Ca -0.01 -2.69 0.00 0.00 0.02 0.00 0.00 54.97 52.29 3kx8 s GLU 96 Cb -0.16 -2.84 0.00 0.00 0.10 0.00 0.00 34.13 31.23 3kx8 s GLU 96 CO -0.07 -1.23 0.00 0.41 0.02 0.00 0.00 175.26 174.38 3kx8 n GLY 97 N 2.72 2.17 0.07 -1.39 0.00 -1.26 -2.42 105.19 105.07 3kx8 n GLY 97 Ca 0.15 -0.16 0.13 0.00 0.00 0.00 0.00 46.02 46.15 3kx8 n GLY 97 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 3kx8 n ARG 98 N 5.66 0.21 -3.65 1.61 3.00 -1.26 -4.90 116.66 117.33 3kx8 n ARG 98 Ca 0.00 0.12 -0.36 0.00 -0.00 0.00 0.00 57.85 57.61 3kx8 n ARG 98 Cb 0.00 -1.69 -0.08 0.00 0.00 0.00 0.00 32.46 30.68 3kx8 n ARG 98 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.63 178.13 3kx8 s ARG 99 N -3.10 4.15 -0.11 -0.14 3.52 -1.02 -1.17 118.95 121.09 3kx8 s ARG 99 Ca 0.10 -0.17 0.02 0.00 -0.13 0.00 0.00 55.73 55.55 3kx8 s ARG 99 Cb 0.14 -3.48 -0.01 0.00 -1.56 0.00 0.00 34.95 30.04 3kx8 s ARG 99 CO 0.64 0.17 -0.18 -0.51 -0.81 0.00 0.00 175.30 174.61 3kx8 s LEU 100 N 0.72 2.45 -0.09 -0.88 1.02 -0.13 -1.00 118.68 120.77 3kx8 s LEU 100 Ca 0.10 -0.41 -0.00 0.00 0.02 0.00 0.00 54.13 53.83 3kx8 s LEU 100 Cb -0.13 -1.52 -0.03 0.00 0.02 0.00 0.00 46.19 44.54 3kx8 s LEU 100 CO 0.02 0.18 -0.07 -0.44 0.02 0.00 0.00 176.35 176.07 3kx8 s SER 101 N 0.23 4.62 0.05 2.29 0.01 -0.68 -0.78 113.70 119.45 3kx8 s SER 101 Ca -0.12 -0.07 0.07 0.00 1.31 0.00 0.00 55.95 57.14 3kx8 s SER 101 Cb -0.16 -1.33 -0.03 0.00 0.21 0.00 0.00 66.02 64.71 3kx8 s SER 101 CO 0.06 0.31 -0.19 0.26 0.41 0.00 0.00 173.24 174.09 3kx8 s TRP 102 N -0.47 1.64 -0.16 2.43 0.52 0.72 -0.51 118.94 123.12 3kx8 s TRP 102 Ca 0.07 -0.38 -0.11 0.00 0.02 0.00 0.00 56.10 55.70 3kx8 s TRP 102 Cb -0.12 -0.96 -0.05 0.00 -1.15 0.00 0.00 33.47 31.19 3kx8 s TRP 102 CO 0.02 0.09 0.20 0.50 0.02 0.00 0.00 176.95 177.79 3kx8 s ARG 103 N -1.30 4.02 -0.02 4.98 3.52 0.65 -1.77 118.95 129.03 3kx8 s ARG 103 Ca 0.05 -0.06 0.06 0.00 -0.13 0.00 0.00 55.73 55.65 3kx8 s ARG 103 Cb -0.09 -3.35 -0.01 0.00 -1.56 0.00 0.00 34.95 29.93 3kx8 s ARG 103 CO 0.02 0.42 -0.19 0.14 -0.81 0.00 0.00 175.30 174.88 3kx8 s VAL 104 N -0.03 1.48 0.08 7.11 -7.23 -0.15 -0.35 120.40 121.32 3kx8 s VAL 104 Ca 0.13 -0.80 -0.08 0.00 -1.81 0.00 0.00 61.98 59.42 3kx8 s VAL 104 Cb -0.12 -1.23 -0.01 0.00 0.56 0.00 0.00 36.38 35.58 3kx8 s VAL 104 CO 0.02 0.42 0.16 -0.94 -0.31 0.00 0.00 175.10 174.45 3kx8 s SER 105 N -0.43 0.16 -0.02 4.85 1.04 -0.54 -0.58 113.70 118.19 3kx8 s SER 105 Ca 0.07 -0.67 -0.11 0.00 0.48 0.00 0.00 55.95 55.72 3kx8 s SER 105 Cb -0.07 0.32 0.01 0.00 0.10 0.00 0.00 66.02 66.38 3kx8 s SER 105 CO -0.01 -0.70 0.23 0.00 0.98 0.00 0.00 173.24 173.75 3kx8 s ALA 106 N -3.77 -0.58 -0.04 5.32 0.00 0.16 -0.78 121.76 122.07 3kx8 s ALA 106 Ca 0.04 0.20 -0.05 0.00 0.00 0.00 0.00 51.96 52.15 3kx8 s ALA 106 Cb 0.05 0.02 0.01 0.00 0.00 0.00 0.00 23.12 23.20 3kx8 s ALA 106 CO -0.10 -0.22 0.13 -1.58 0.00 0.00 0.00 175.76 173.98 3kx8 s HIS 107 N -1.15 -0.13 -1.16 0.00 5.04 -0.61 -0.73 115.29 116.56 3kx8 s HIS 107 Ca -0.12 0.31 0.18 0.00 -1.54 0.00 0.00 55.06 53.89 3kx8 s HIS 107 Cb -0.06 0.04 0.64 0.00 0.04 0.00 0.00 32.58 33.24 3kx8 s HIS 107 CO 0.03 -0.08 1.55 -0.40 -2.34 0.00 0.00 174.74 173.49 3kx8 n ASP 108 N 2.90 4.31 0.00 9.88 5.68 -0.03 -0.61 116.55 138.67 3kx8 n ASP 108 Ca -0.13 -2.36 0.00 0.00 -0.50 0.00 0.00 54.79 51.80 3kx8 n ASP 108 Cb 0.59 -0.51 0.00 0.00 -1.14 0.00 0.00 41.12 40.06 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 0.99 3.17 0.44 6.12 0.00 -1.25 -4.01 105.19 110.65 3kx8 n GLY 109 Ca 0.23 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 46.06 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 -1.30 1.02 -4.26 1.61 0.31 -1.26 -5.06 118.33 109.39 3kx8 n VAL 110 Ca 0.00 -0.23 -0.21 0.00 -0.01 0.00 0.00 64.34 63.89 3kx8 n VAL 110 Cb 0.00 -1.77 -0.12 0.00 -0.91 0.00 0.00 33.84 31.05 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 -6.61 2.24 0.21 4.52 1.01 -1.26 -5.12 116.67 111.66 3kx8 s ASP 111 Ca -0.25 -0.74 -0.30 0.00 0.71 0.00 0.00 52.55 51.97 3kx8 s ASP 111 Cb 0.09 -0.10 -0.09 0.00 1.01 0.00 0.00 42.92 43.83 3kx8 s ASP 111 CO 0.32 -0.04 1.31 -0.70 0.21 0.00 0.00 175.17 176.26 3kx8 s GLU 112 N -2.24 4.39 -0.00 8.23 2.12 -1.26 -0.85 118.70 129.08 3kx8 s GLU 112 Ca 0.07 2.07 0.06 0.00 0.36 0.00 0.00 54.97 57.52 3kx8 s GLU 112 Cb -0.08 -3.18 -0.07 0.00 0.26 0.00 0.00 34.13 31.06 3kx8 s GLU 112 CO 0.04 -0.24 0.22 0.44 -0.54 0.00 0.00 175.26 175.18 3kx8 n ILE 113 N 2.47 0.00 0.00 -3.70 -5.35 0.09 -4.25 119.36 108.62 3kx8 n ILE 113 Ca 0.06 -0.32 0.00 0.00 -0.27 0.00 0.00 62.75 62.22 3kx8 n ILE 113 Cb 0.43 0.87 0.00 0.00 -1.74 0.00 0.00 39.64 39.19 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 1.35 2.11 3.50 3.28 0.00 -1.19 -0.76 105.19 113.47 3kx8 n GLY 114 Ca 0.01 -0.76 -0.12 0.00 0.00 0.00 0.00 46.02 45.14 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 -0.49 0.00 1.61 1.04 -1.22 -0.66 113.70 113.98 3kx8 s SER 115 Ca 0.00 0.24 0.00 0.00 0.48 0.00 0.00 55.95 56.67 3kx8 s SER 115 Cb 0.00 0.46 0.00 0.00 0.10 0.00 0.00 66.02 66.58 3kx8 s SER 115 CO 0.00 -0.66 0.00 0.61 0.98 0.00 0.00 173.24 174.17 3kx8 n GLY 116 N 0.16 -0.54 3.28 7.32 0.00 0.26 -1.96 105.19 113.70 3kx8 n GLY 116 Ca -0.14 -0.58 -0.17 0.00 0.00 0.00 0.00 46.02 45.14 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 1.39 -0.15 2.61 -4.23 0.65 -0.97 115.64 110.94 3kx8 s THR 117 Ca 0.00 -2.00 -0.09 0.00 -1.18 0.00 0.00 61.69 58.42 3kx8 s THR 117 Cb 0.00 -1.81 0.05 0.00 1.34 0.00 0.00 72.50 72.08 3kx8 s THR 117 CO 0.00 -0.60 0.36 -2.28 -0.54 0.00 0.00 174.62 171.56 3kx8 s HIS 118 N -2.86 -0.49 -0.03 3.99 5.04 -0.73 -1.11 115.29 119.10 3kx8 s HIS 118 Ca 0.16 1.10 0.06 0.00 -1.54 0.00 0.00 55.06 54.84 3kx8 s HIS 118 Cb -0.01 0.19 -0.02 0.00 0.04 0.00 0.00 32.58 32.78 3kx8 s HIS 118 CO 0.03 -0.28 -0.20 -1.21 -2.34 0.00 0.00 174.74 170.74 3kx8 s GLU 119 N 1.08 2.30 0.11 2.88 8.01 -0.68 -0.20 118.70 132.20 3kx8 s GLU 119 Ca -0.07 -0.82 0.08 0.00 0.01 0.00 0.00 54.97 54.17 3kx8 s GLU 119 Cb -0.07 -2.21 -0.04 0.00 -4.31 0.00 0.00 34.13 27.50 3kx8 s GLU 119 CO -0.09 0.59 -0.20 1.03 0.01 0.00 0.00 175.26 176.61 3kx8 s ARG 120 N -0.71 1.11 -0.12 1.61 0.52 0.04 -0.57 118.95 120.83 3kx8 s ARG 120 Ca 0.11 -1.18 -0.00 0.00 -0.52 0.00 0.00 55.73 54.14 3kx8 s ARG 120 Cb -0.10 -1.31 -0.02 0.00 0.52 0.00 0.00 34.95 34.04 3kx8 s ARG 120 CO 0.00 0.30 -0.11 0.00 0.02 0.00 0.00 175.30 175.51 3kx8 s ALA 121 N -1.34 2.75 0.07 2.13 0.00 0.70 -0.96 121.76 125.11 3kx8 s ALA 121 Ca 0.07 -0.88 -0.30 0.00 0.00 0.00 0.00 51.96 50.84 3kx8 s ALA 121 Cb -0.09 -1.26 -0.05 0.00 0.00 0.00 0.00 23.12 21.72 3kx8 s ALA 121 CO 0.04 0.32 1.08 0.08 0.00 0.00 0.00 175.76 177.28 3kx8 s VAL 122 N 0.09 4.35 0.18 0.00 1.01 -0.32 -0.58 120.40 125.13 3kx8 s VAL 122 Ca -0.04 1.77 0.06 0.00 0.00 0.00 0.00 61.98 63.77 3kx8 s VAL 122 Cb -0.14 -4.13 -0.05 0.00 0.00 0.00 0.00 36.38 32.06 3kx8 s VAL 122 CO 0.04 0.18 -0.13 0.27 0.00 0.00 0.00 175.10 175.46 3kx8 s ILE 123 N 0.70 1.50 -0.30 2.22 -4.36 -0.10 -4.95 121.20 115.91 3kx8 s ILE 123 Ca 0.53 -2.12 -0.16 0.00 -0.26 0.00 0.00 60.65 58.65 3kx8 s ILE 123 Cb -0.26 -1.93 -0.03 0.00 1.25 0.00 0.00 42.46 41.50 3kx8 s ILE 123 CO 0.30 -0.64 0.40 -1.00 0.24 0.00 0.00 174.94 174.24 3kx8 s HIS 124 N -3.03 3.23 0.14 1.37 3.76 -1.26 -0.90 115.29 118.59 3kx8 s HIS 124 Ca 0.19 0.29 -0.18 0.00 -0.15 0.00 0.00 55.06 55.21 3kx8 s HIS 124 Cb 0.00 -2.66 -0.02 0.00 1.11 0.00 0.00 32.58 31.01 3kx8 s HIS 124 CO 0.04 -0.33 1.79 -0.07 -0.85 0.00 0.00 174.74 175.32 3kx8 h LEU 125 N 8.73 0.30 -0.84 0.89 3.38 -1.63 -1.09 115.31 125.05 3kx8 h LEU 125 Ca -0.30 -0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.63 3kx8 h LEU 125 Cb 1.15 -0.07 -0.04 0.00 0.09 0.00 0.00 40.66 41.80 3kx8 h LEU 125 CO 0.68 0.22 0.40 -0.33 0.09 0.00 0.00 178.44 179.50 3kx8 h GLU 126 N 0.37 1.22 -0.18 1.13 5.08 -1.95 0.13 114.58 120.38 3kx8 h GLU 126 Ca 0.12 -0.18 -0.17 0.00 -1.00 0.00 0.00 59.36 58.12 3kx8 h GLU 126 Cb -0.02 -0.22 0.00 0.00 0.50 0.00 0.00 28.75 29.02 3kx8 h GLU 126 CO -0.05 0.94 -0.54 -0.22 -1.00 0.00 0.00 179.01 178.14 3kx8 h LYS 127 N 1.20 0.69 -0.24 2.33 3.64 -1.90 -2.27 116.57 120.03 3kx8 h LYS 127 Ca 0.29 -0.50 -0.02 0.00 -1.27 0.00 0.00 60.65 59.15 3kx8 h LYS 127 Cb 0.13 0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 32.02 3kx8 h LYS 127 CO -0.03 1.12 0.08 0.35 -2.27 0.00 0.00 179.45 178.69 3kx8 h PHE 128 N 0.39 0.38 -0.81 1.91 3.57 -1.05 -2.45 116.94 118.87 3kx8 h PHE 128 Ca -0.02 -0.04 0.08 0.00 3.53 0.00 0.00 57.97 61.52 3kx8 h PHE 128 Cb 1.16 -0.11 -0.05 0.00 2.79 0.00 0.00 35.95 39.74 3kx8 h PHE 128 CO 0.09 0.43 0.53 -0.91 -2.23 0.00 0.00 178.31 176.22 3kx8 h ASN 129 N 0.22 0.75 -0.66 0.41 2.35 -0.77 -0.66 115.58 117.22 3kx8 h ASN 129 Ca 0.08 0.01 -0.06 0.00 -0.55 0.00 0.00 56.30 55.78 3kx8 h ASN 129 Cb 0.23 -0.15 -0.03 0.00 0.05 0.00 0.00 38.32 38.42 3kx8 h ASN 129 CO -0.00 0.47 0.18 0.00 -1.65 0.00 0.00 177.43 176.43 3kx8 h ALA 130 N 1.57 0.87 -0.19 -0.83 0.00 -1.24 0.25 119.26 119.69 3kx8 h ALA 130 Ca 0.36 -0.23 -0.10 0.00 0.00 0.00 0.00 54.91 54.95 3kx8 h ALA 130 Cb 0.30 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 3kx8 h ALA 130 CO -0.13 0.57 -0.30 0.87 0.00 0.00 0.00 179.25 180.26 3kx8 h LYS 131 N 0.98 0.37 -0.16 0.00 1.57 -0.94 -1.90 116.57 116.49 3kx8 h LYS 131 Ca 0.21 -0.15 -0.03 0.00 -1.87 0.00 0.00 60.65 58.82 3kx8 h LYS 131 Cb 0.33 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.62 3kx8 h LYS 131 CO -0.00 0.64 -0.01 0.28 -0.57 0.00 0.00 179.45 179.79 3kx8 h VAL 132 N 0.32 1.26 -0.79 0.50 2.07 -0.82 -3.14 116.25 115.66 3kx8 h VAL 132 Ca 0.04 -0.89 0.09 0.00 0.82 0.00 0.00 66.70 66.77 3kx8 h VAL 132 Cb 0.70 1.53 -0.07 0.00 -1.52 0.00 0.00 31.29 31.93 3kx8 h VAL 132 CO 0.05 0.26 0.44 -0.09 0.02 0.00 0.00 177.57 178.25 3kx8 h ARG 133 N 0.03 0.72 0.00 1.57 9.65 -0.81 -0.66 114.38 124.88 3kx8 h ARG 133 Ca 0.04 -0.04 0.00 0.00 -1.10 0.00 0.00 59.98 58.88 3kx8 h ARG 133 Cb 0.40 -0.16 0.00 0.00 -1.39 0.00 0.00 29.97 28.82 3kx8 h ARG 133 CO 0.01 0.48 0.00 1.04 2.80 0.00 0.00 179.97 184.30 3kx8 n GLN 134 N -4.77 0.05 -0.00 0.20 6.02 -0.73 -2.06 117.38 116.09 3kx8 n GLN 134 Ca 0.13 0.32 0.08 0.00 -0.01 0.00 0.00 57.00 57.51 3kx8 n GLN 134 Cb 0.27 -1.60 -0.10 0.00 1.02 0.00 0.00 30.24 29.83 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 -1.69 1.51 -2.65 -1.09 4.81 -0.30 -4.97 118.16 113.78 3kx8 n LYS 135 Ca 0.03 -0.01 -0.42 0.00 -0.87 0.00 0.00 58.31 57.03 3kx8 n LYS 135 Cb 0.17 -1.28 -0.03 0.00 0.02 0.00 0.00 35.03 33.91 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 -2.60 4.70 -2.00 3.15 2.01 -0.87 -5.10 115.64 114.93 3kx8 s THR 136 Ca 0.05 1.94 0.03 0.00 0.31 0.00 0.00 61.69 64.03 3kx8 s THR 136 Cb 0.12 -4.25 0.09 0.00 0.01 0.00 0.00 72.50 68.48 3kx8 s THR 136 CO 0.67 0.13 0.67 -2.65 -0.69 0.00 0.00 174.62 172.76