#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iur s HIS 2 N 0.00 -0.09 -0.19 2.03 4.02 -1.26 -5.14 115.29 114.66 1iur s HIS 2 Ca 0.00 0.30 0.01 0.00 1.02 0.00 0.00 55.06 56.39 1iur s HIS 2 Cb 0.00 -0.07 0.02 0.00 -1.02 0.00 0.00 32.58 31.52 1iur s HIS 2 CO 0.00 -0.10 -0.19 -1.58 1.02 0.00 0.00 174.74 173.90 1iur s HIS 3 N 0.68 2.78 0.17 1.40 5.65 -1.26 -5.12 115.29 119.60 1iur s HIS 3 Ca -0.05 -1.69 0.04 0.00 0.25 0.00 0.00 55.06 53.61 1iur s HIS 3 Cb -0.07 -1.89 -0.05 0.00 -1.18 0.00 0.00 32.58 29.39 1iur s HIS 3 CO -0.03 -0.81 -0.07 -1.01 -0.65 0.00 0.00 174.74 172.18 1iur s HIS 4 N 1.29 1.35 -0.16 3.88 4.02 -1.26 -5.08 115.29 119.33 1iur s HIS 4 Ca 0.03 -0.82 -0.05 0.00 1.02 0.00 0.00 55.06 55.24 1iur s HIS 4 Cb -0.14 -0.72 -0.08 0.00 -1.02 0.00 0.00 32.58 30.62 1iur s HIS 4 CO -0.12 0.03 -0.19 0.72 1.02 0.00 0.00 174.74 176.20 1iur n HIS 5 N -0.26 0.00 -5.11 1.40 -0.00 -1.26 -5.02 115.22 104.96 1iur n HIS 5 Ca -0.09 0.00 -0.30 0.00 -0.00 0.00 0.00 57.72 57.33 1iur n HIS 5 Cb 0.62 -0.59 -0.15 0.00 -0.00 0.00 0.00 29.99 29.86 1iur n HIS 5 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 1iur s HIS 6 N -2.30 2.30 0.00 4.41 0.09 -1.26 -4.95 115.29 113.58 1iur s HIS 6 Ca -0.22 -0.42 0.00 0.00 -0.00 0.00 0.00 55.06 54.41 1iur s HIS 6 Cb 0.08 -1.43 0.00 0.00 -0.00 0.00 0.00 32.58 31.22 1iur s HIS 6 CO 0.31 0.03 0.00 1.58 -0.00 0.00 0.00 174.74 176.66 1iur n HIS 7 N 2.14 -1.34 0.20 1.40 -0.00 -1.26 -4.94 115.22 111.42 1iur n HIS 7 Ca -0.16 0.00 0.05 0.00 -0.00 0.00 0.00 57.72 57.61 1iur n HIS 7 Cb 0.51 0.27 0.43 0.00 -0.00 0.00 0.00 29.99 31.20 1iur n HIS 7 CO 0.00 0.00 0.00 1.37 -0.00 0.00 0.00 176.34 177.71 1iur h LEU 8 N 0.00 0.00 -8.78 0.27 8.10 -2.03 -3.43 115.31 109.44 1iur h LEU 8 Ca 0.00 0.00 -0.61 0.00 0.11 0.00 0.00 57.88 57.38 1iur h LEU 8 Cb 0.00 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 40.21 1iur h LEU 8 CO 0.00 0.32 1.48 0.52 -4.11 0.00 0.00 178.44 176.65 1iur n VAL 9 N -3.90 0.26 -1.55 0.15 0.31 -1.26 -4.90 118.33 107.44 1iur n VAL 9 Ca -0.02 -0.40 -0.40 0.00 -0.01 0.00 0.00 64.34 63.51 1iur n VAL 9 Cb 0.39 -2.22 0.02 0.00 -0.91 0.00 0.00 33.84 31.13 1iur n VAL 9 CO 0.00 0.00 0.00 -2.65 -1.32 0.00 0.00 176.83 172.86 1iur n PRO 10 N 8.57 0.93 0.00 5.55 -0.02 -1.26 -4.92 135.00 143.85 1iur n PRO 10 Ca 0.35 0.34 0.00 0.00 -2.02 0.00 0.00 63.50 62.17 1iur n PRO 10 Cb 0.37 -1.89 0.00 0.00 -0.02 0.00 0.00 33.50 31.96 1iur n PRO 10 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 1iur n ARG 11 N -0.03 0.00 -0.03 -0.52 1.74 -1.26 -4.90 116.66 111.65 1iur n ARG 11 Ca 0.11 0.00 -0.04 0.00 -0.77 0.00 0.00 57.85 57.15 1iur n ARG 11 Cb 0.42 -0.21 -0.13 0.00 -1.02 0.00 0.00 32.46 31.52 1iur n ARG 11 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1iur n GLY 12 N 1.67 -1.06 3.76 -0.13 0.00 -1.26 -5.09 105.19 103.09 1iur n GLY 12 Ca 0.00 -0.24 0.11 0.00 0.00 0.00 0.00 46.02 45.89 1iur n GLY 12 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1iur n SER 13 N -2.78 -7.20 0.00 1.61 7.64 -1.26 -4.75 113.62 106.88 1iur n SER 13 Ca -0.19 0.87 0.00 0.00 1.01 0.00 0.00 58.87 60.56 1iur n SER 13 Cb 0.97 -2.44 0.00 0.00 -1.01 0.00 0.00 64.21 61.72 1iur n SER 13 CO 0.00 0.00 0.00 -0.38 -3.01 0.00 0.00 175.04 171.65 1iur n ILE 14 N -3.19 0.00 -0.18 0.44 2.08 -1.26 -4.29 119.36 112.95 1iur n ILE 14 Ca 0.01 0.00 0.29 0.00 0.56 0.00 0.00 62.75 63.60 1iur n ILE 14 Cb 0.37 0.00 0.73 0.00 -0.75 0.00 0.00 39.64 39.98 1iur n ILE 14 CO 0.00 0.00 0.00 -0.07 0.56 0.00 0.00 176.55 177.04 1iur h LEU 15 N 0.00 0.00 -1.08 1.39 4.07 -1.98 0.52 115.31 118.23 1iur h LEU 15 Ca 0.00 0.00 -0.09 0.00 0.08 0.00 0.00 57.88 57.87 1iur h LEU 15 Cb 0.00 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 41.73 1iur h LEU 15 CO 0.00 0.00 -0.39 0.07 -1.08 0.00 0.00 178.44 177.04 1iur h LYS 16 N 0.00 0.13 0.03 1.13 2.10 -1.97 -2.55 116.57 115.44 1iur h LYS 16 Ca 0.43 -0.05 -0.24 0.00 -2.00 0.00 0.00 60.65 58.79 1iur h LYS 16 Cb 1.75 -0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 33.05 1iur h LYS 16 CO -0.00 0.50 -1.16 1.49 -2.00 0.00 0.00 179.45 178.28 1iur h GLU 17 N 0.11 0.06 0.00 0.07 4.81 -0.35 -3.21 114.58 116.08 1iur h GLU 17 Ca 0.01 -0.11 -0.09 0.00 -0.13 0.00 0.00 59.36 59.04 1iur h GLU 17 Cb 0.75 0.04 -0.01 0.00 0.63 0.00 0.00 28.75 30.16 1iur h GLU 17 CO 0.06 0.99 -0.45 0.28 -0.73 0.00 0.00 179.01 179.16 1iur h VAL 18 N 0.02 1.29 0.00 0.32 2.07 -1.15 -1.62 116.25 117.18 1iur h VAL 18 Ca -0.08 -1.54 -0.10 0.00 0.82 0.00 0.00 66.70 65.80 1iur h VAL 18 Cb 1.85 1.84 -0.01 0.00 -1.52 0.00 0.00 31.29 33.44 1iur h VAL 18 CO 0.14 0.44 -0.46 0.74 0.02 0.00 0.00 177.57 178.45 1iur h THR 19 N 0.00 0.84 0.14 2.57 2.02 -1.52 -1.74 112.91 115.22 1iur h THR 19 Ca -0.00 -2.02 -0.32 0.00 0.77 0.00 0.00 66.41 64.84 1iur h THR 19 Cb 0.80 2.29 -0.00 0.00 -1.74 0.00 0.00 68.15 69.51 1iur h THR 19 CO 0.06 0.45 -1.56 0.28 0.37 0.00 0.00 175.52 175.12 1iur h SER 20 N 0.00 0.46 0.68 4.18 0.02 -1.49 -3.18 113.55 114.22 1iur h SER 20 Ca -0.00 -0.63 -0.24 0.00 -0.84 0.00 0.00 61.79 60.07 1iur h SER 20 Cb 1.26 -0.15 -0.01 0.00 0.14 0.00 0.00 62.40 63.64 1iur h SER 20 CO 0.06 1.52 -1.11 1.62 -1.14 0.00 0.00 176.83 177.79 1iur h VAL 21 N 0.08 1.54 -0.40 2.27 3.04 -1.36 -3.04 116.25 118.37 1iur h VAL 21 Ca -0.26 -3.02 -0.06 0.00 -1.01 0.00 0.00 66.70 62.35 1iur h VAL 21 Cb 2.04 2.81 -0.01 0.00 -2.01 0.00 0.00 31.29 34.11 1iur h VAL 21 CO 0.17 0.88 0.01 1.62 -1.01 0.00 0.00 177.57 179.24 1iur h VAL 22 N 0.08 1.26 0.00 1.51 3.04 -1.45 -2.05 116.25 118.64 1iur h VAL 22 Ca -0.09 -0.99 -0.08 0.00 -1.01 0.00 0.00 66.70 64.53 1iur h VAL 22 Cb 1.82 1.10 -0.01 0.00 -2.01 0.00 0.00 31.29 32.19 1iur h VAL 22 CO 0.17 0.33 -0.40 1.05 -1.01 0.00 0.00 177.57 177.72 1iur h GLU 23 N 0.54 0.00 -0.04 4.17 -0.00 -1.64 -1.29 114.58 116.32 1iur h GLU 23 Ca 0.12 0.00 -0.15 0.00 -0.00 0.00 0.00 59.36 59.32 1iur h GLU 23 Cb 0.46 0.00 -0.01 0.00 -0.00 0.00 0.00 28.75 29.19 1iur h GLU 23 CO 0.02 0.40 -0.66 1.96 -0.00 0.00 0.00 179.01 180.73 1iur h GLN 24 N 0.00 0.18 0.12 1.06 1.08 -1.38 -3.10 115.11 113.06 1iur h GLN 24 Ca -0.00 -0.13 -0.18 0.00 -1.45 0.00 0.00 58.65 56.89 1iur h GLN 24 Cb 0.71 0.02 0.02 0.00 -0.05 0.00 0.00 27.48 28.19 1iur h GLN 24 CO 0.05 0.77 -0.76 0.00 -0.95 0.00 0.00 178.83 177.94 1iur h ALA 25 N 1.19 -0.06 -0.29 3.87 0.00 -1.07 -3.27 119.26 119.63 1iur h ALA 25 Ca -0.01 -0.67 0.08 0.00 0.00 0.00 0.00 54.91 54.31 1iur h ALA 25 Cb 1.18 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 19.04 1iur h ALA 25 CO 0.10 0.36 0.29 2.35 0.00 0.00 0.00 179.25 182.35 1iur h TRP 26 N -0.35 0.00 -0.11 0.00 2.91 -1.29 0.62 115.95 117.72 1iur h TRP 26 Ca -0.13 0.00 0.03 0.00 1.13 0.00 0.00 58.89 59.93 1iur h TRP 26 Cb 1.57 0.00 -0.00 0.00 -0.51 0.00 0.00 29.16 30.22 1iur h TRP 26 CO 0.19 0.00 0.08 0.87 -1.03 0.00 0.00 178.44 178.55 1iur h LYS 27 N 0.00 0.00 -7.15 2.65 1.79 -1.59 -3.42 116.57 108.85 1iur h LYS 27 Ca 0.14 0.00 -0.47 0.00 -2.18 0.00 0.00 60.65 58.14 1iur h LYS 27 Cb 0.72 0.00 0.01 0.00 -1.58 0.00 0.00 32.23 31.39 1iur h LYS 27 CO -0.00 0.00 0.35 -0.51 -1.08 0.00 0.00 179.45 178.21 1iur s LEU 28 N -8.96 3.66 0.02 2.94 1.43 0.21 -5.02 118.68 112.96 1iur s LEU 28 Ca -0.05 1.53 -0.11 0.00 -1.03 0.00 0.00 54.13 54.47 1iur s LEU 28 Cb 0.18 -4.46 -0.05 0.00 0.03 0.00 0.00 46.19 41.88 1iur s LEU 28 CO 0.68 -0.56 1.17 1.55 0.23 0.00 0.00 176.35 179.42 1iur h PRO 29 N 1.00 -0.31 0.00 1.29 0.13 -1.85 -3.43 132.00 128.83 1iur h PRO 29 Ca -0.47 0.02 0.00 0.00 -0.87 0.00 0.00 66.00 64.68 1iur h PRO 29 Cb 1.18 0.07 0.00 0.00 0.13 0.00 0.00 31.00 32.38 1iur h PRO 29 CO 0.62 -0.20 0.00 -0.85 -0.23 0.00 0.00 178.00 177.33 1iur n GLU 30 N -3.20 0.00 -0.06 0.86 0.28 -1.26 -4.85 120.64 112.41 1iur n GLU 30 Ca -0.04 0.00 -0.08 0.00 -0.16 0.00 0.00 57.16 56.88 1iur n GLU 30 Cb 0.14 0.00 -0.02 0.00 1.43 0.00 0.00 31.44 33.00 1iur n GLU 30 CO 0.00 0.00 0.00 0.66 -0.16 0.00 0.00 177.13 177.63 1iur h SER 31 N 0.00 -0.07 0.47 -1.84 4.64 -2.00 0.59 113.55 115.34 1iur h SER 31 Ca 0.00 0.05 0.00 0.00 -0.47 0.00 0.00 61.79 61.37 1iur h SER 31 Cb 0.00 0.08 0.00 0.00 -0.31 0.00 0.00 62.40 62.17 1iur h SER 31 CO 0.00 -0.00 -0.65 -0.62 -0.87 0.00 0.00 176.83 174.69 1iur n GLU 32 N -5.13 0.07 -0.07 4.77 1.02 -1.26 -4.05 120.64 115.99 1iur n GLU 32 Ca -0.01 0.01 -0.12 0.00 -0.02 0.00 0.00 57.16 57.01 1iur n GLU 32 Cb 0.12 -1.53 -0.11 0.00 -0.02 0.00 0.00 31.44 29.90 1iur n GLU 32 CO 0.00 0.00 0.00 -0.09 1.18 0.00 0.00 177.13 178.22 1iur h ARG 33 N 0.00 0.00 -0.74 3.49 1.12 -1.67 -3.34 114.38 113.24 1iur h ARG 33 Ca 0.00 0.00 0.09 0.00 -1.11 0.00 0.00 59.98 58.96 1iur h ARG 33 Cb 0.56 0.00 -0.07 0.00 -0.01 0.00 0.00 29.97 30.45 1iur h ARG 33 CO 0.00 0.86 0.39 0.87 -3.11 0.00 0.00 179.97 178.98 1iur h LYS 34 N -1.00 0.66 -0.25 0.20 1.57 -1.07 -0.29 116.57 116.38 1iur h LYS 34 Ca -0.00 -0.04 0.07 0.00 -1.87 0.00 0.00 60.65 58.81 1iur h LYS 34 Cb 0.86 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 33.01 1iur h LYS 34 CO -0.00 0.43 0.35 1.57 -0.57 0.00 0.00 179.45 181.23 1iur h LYS 35 N 0.68 0.00 0.08 3.15 2.10 -1.70 0.96 116.57 121.83 1iur h LYS 35 Ca 0.35 0.00 -0.13 0.00 -2.00 0.00 0.00 60.65 58.88 1iur h LYS 35 Cb 0.33 0.00 0.01 0.00 -0.90 0.00 0.00 32.23 31.67 1iur h LYS 35 CO -0.24 0.00 -0.59 0.82 -2.00 0.00 0.00 179.45 177.43 1iur h ILE 36 N 0.00 1.54 -0.15 0.07 1.08 -1.17 -3.21 117.51 115.67 1iur h ILE 36 Ca 0.12 -2.44 -0.08 0.00 -0.39 0.00 0.00 64.86 62.07 1iur h ILE 36 Cb 0.82 3.18 -0.01 0.00 -3.07 0.00 0.00 36.82 37.74 1iur h ILE 36 CO -0.00 0.65 -0.28 0.40 -0.69 0.00 0.00 178.15 178.23 1iur h ILE 37 N -0.64 1.26 -0.28 -0.67 1.08 -1.07 -2.60 117.51 114.60 1iur h ILE 37 Ca -0.12 -1.21 -0.07 0.00 -0.39 0.00 0.00 64.86 63.08 1iur h ILE 37 Cb 1.40 1.46 -0.02 0.00 -3.07 0.00 0.00 36.82 36.59 1iur h ILE 37 CO 0.07 0.37 -0.11 -0.09 -0.69 0.00 0.00 178.15 177.69 1iur h ARG 38 N 0.24 0.46 0.14 2.37 2.43 -0.98 0.31 114.38 119.35 1iur h ARG 38 Ca 0.04 -0.12 -0.01 0.00 -0.81 0.00 0.00 59.98 59.07 1iur h ARG 38 Cb 0.63 -0.05 0.00 0.00 -0.42 0.00 0.00 29.97 30.13 1iur h ARG 38 CO 0.05 0.58 -0.07 -0.09 -1.51 0.00 0.00 179.97 178.92 1iur h ARG 39 N 0.43 -0.18 -0.46 0.20 9.65 -1.48 -2.15 114.38 120.39 1iur h ARG 39 Ca 0.08 0.01 -0.04 0.00 -1.10 0.00 0.00 59.98 58.94 1iur h ARG 39 Cb 0.46 0.04 -0.02 0.00 -1.39 0.00 0.00 29.97 29.06 1iur h ARG 39 CO 0.03 0.28 0.14 -0.07 2.80 0.00 0.00 179.97 183.15 1iur h LEU 40 N -0.82 0.67 -1.91 3.80 -0.00 -1.44 0.53 115.31 116.14 1iur h LEU 40 Ca -0.02 -0.21 -0.03 0.00 -0.00 0.00 0.00 57.88 57.63 1iur h LEU 40 Cb 0.54 -0.18 -0.00 0.00 -0.00 0.00 0.00 40.66 41.02 1iur h LEU 40 CO 0.03 0.70 -0.12 0.22 -0.00 0.00 0.00 178.44 179.28 1iur h TYR 41 N 0.61 0.00 0.06 1.13 5.03 -0.49 -0.56 116.97 122.76 1iur h TYR 41 Ca 0.15 0.00 -0.32 0.00 2.58 0.00 0.00 58.73 61.14 1iur h TYR 41 Cb 0.27 0.00 -0.03 0.00 1.55 0.00 0.00 36.73 38.53 1iur h TYR 41 CO 0.01 0.12 -1.75 1.28 -1.32 0.00 0.00 178.16 176.51 1iur n LEU 42 N -3.91 2.30 0.24 2.82 4.77 -0.81 -4.19 117.00 118.23 1iur n LEU 42 Ca -0.02 0.29 0.10 0.00 -0.03 0.00 0.00 56.01 56.34 1iur n LEU 42 Cb 0.21 -1.04 0.60 0.00 -2.33 0.00 0.00 43.42 40.87 1iur n LEU 42 CO 0.32 0.61 0.90 0.07 -1.33 0.00 0.00 177.39 177.95 1iur h LYS 43 N -0.42 0.00 -1.35 3.23 5.09 0.14 -2.83 116.57 120.43 1iur h LYS 43 Ca -0.41 0.00 -0.61 0.00 0.09 0.00 0.00 60.65 59.71 1iur h LYS 43 Cb 1.71 0.00 -0.25 0.00 0.10 0.00 0.00 32.23 33.79 1iur h LYS 43 CO -0.07 0.19 0.79 0.91 -2.09 0.00 0.00 179.45 179.18 1iur n TRP 44 N -3.77 2.75 -3.61 0.07 7.02 -0.23 -4.96 117.44 114.71 1iur n TRP 44 Ca -0.02 -2.63 -0.37 0.00 -1.02 0.00 0.00 57.50 53.46 1iur n TRP 44 Cb 0.29 -1.31 -0.06 0.00 -2.42 0.00 0.00 31.31 27.82 1iur n TRP 44 CO 0.00 0.00 0.00 -1.58 -2.02 0.00 0.00 177.69 174.09 1iur s HIS 45 N -3.33 3.68 0.31 -5.99 2.46 -1.07 -4.81 115.29 106.53 1iur s HIS 45 Ca 0.56 0.85 0.17 0.00 0.47 0.00 0.00 55.06 57.11 1iur s HIS 45 Cb 0.44 -2.18 0.83 0.00 -0.13 0.00 0.00 32.58 31.53 1iur s HIS 45 CO -0.10 0.65 1.83 -1.00 -2.47 0.00 0.00 174.74 173.66 1iur h PRO 46 N 4.63 0.00 -0.00 2.88 0.13 -1.90 -2.85 132.00 134.89 1iur h PRO 46 Ca -0.52 0.00 -0.16 0.00 -0.87 0.00 0.00 66.00 64.45 1iur h PRO 46 Cb 1.22 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.33 1iur h PRO 46 CO 0.61 0.34 -0.73 0.22 -0.23 0.00 0.00 178.00 178.21 1iur h ASP 47 N 0.00 0.04 -0.94 1.44 3.58 -1.96 -3.19 116.42 115.39 1iur h ASP 47 Ca -0.00 -0.03 -0.63 0.00 0.42 0.00 0.00 57.03 56.79 1iur h ASP 47 Cb 0.70 -0.01 -0.27 0.00 1.72 0.00 0.00 39.33 41.47 1iur h ASP 47 CO 0.04 0.76 0.81 0.29 -2.88 0.00 0.00 179.24 178.27 1iur n LYS 48 N -3.69 2.56 -4.42 0.28 4.76 -1.08 -4.90 118.16 111.67 1iur n LYS 48 Ca -0.01 -3.04 -0.23 0.00 -2.87 0.00 0.00 58.31 52.16 1iur n LYS 48 Cb 0.71 -2.19 -0.16 0.00 -1.84 0.00 0.00 35.03 31.54 1iur n LYS 48 CO 0.00 0.00 0.00 -0.80 -1.37 0.00 0.00 177.40 175.23 1iur s ASN 49 N -1.51 1.43 0.04 4.39 0.01 -1.21 -4.82 114.94 113.26 1iur s ASN 49 Ca 0.60 -0.23 -0.16 0.00 -0.71 0.00 0.00 52.86 52.36 1iur s ASN 49 Cb 0.47 -0.66 -0.07 0.00 0.41 0.00 0.00 41.25 41.39 1iur s ASN 49 CO -0.02 0.00 1.26 -0.65 -1.51 0.00 0.00 177.10 176.18 1iur h PRO 50 N 7.02 -0.39 0.00 -0.60 0.11 -1.90 -3.40 132.00 132.84 1iur h PRO 50 Ca -0.34 0.03 -0.14 0.00 0.11 0.00 0.00 66.00 65.66 1iur h PRO 50 Cb 1.17 0.09 -0.25 0.00 0.11 0.00 0.00 31.00 32.12 1iur h PRO 50 CO 0.48 -0.26 -0.71 0.39 -0.21 0.00 0.00 178.00 177.68 1iur n GLU 51 N -3.81 0.00 -3.57 1.05 -0.58 -1.26 -4.99 120.64 107.49 1iur n GLU 51 Ca -0.05 -1.50 -0.30 0.00 -0.42 0.00 0.00 57.16 54.89 1iur n GLU 51 Cb 0.20 0.08 -0.08 0.00 -0.57 0.00 0.00 31.44 31.07 1iur n GLU 51 CO 0.00 0.00 0.00 0.27 -0.48 0.00 0.00 177.13 176.92 1iur n ASN 52 N 0.28 3.85 -0.04 1.62 6.94 -1.26 -4.83 115.26 121.82 1iur n ASN 52 Ca -0.04 -3.32 -0.21 0.00 -0.02 0.00 0.00 54.58 50.98 1iur n ASN 52 Cb 0.94 -0.81 -0.13 0.00 -2.36 0.00 0.00 39.78 37.42 1iur n ASN 52 CO 0.00 0.00 0.00 1.57 -1.03 0.00 0.00 177.26 177.80 1iur n HIS 53 N 1.46 0.87 -0.24 -2.53 -0.00 -1.26 -3.33 115.22 110.18 1iur n HIS 53 Ca 0.25 0.20 -0.04 0.00 0.46 0.00 0.00 57.72 58.58 1iur n HIS 53 Cb 0.38 -1.11 0.12 0.00 -0.12 0.00 0.00 29.99 29.26 1iur n HIS 53 CO 0.00 0.00 0.00 -0.44 0.46 0.00 0.00 176.34 176.36 1iur h ASP 54 N -0.04 0.99 0.68 0.26 3.32 -1.99 -1.17 116.42 118.47 1iur h ASP 54 Ca -0.47 -0.15 -0.17 0.00 0.02 0.00 0.00 57.03 56.26 1iur h ASP 54 Cb 1.94 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 41.22 1iur h ASP 54 CO 0.01 0.88 -0.78 0.40 -1.72 0.00 0.00 179.24 178.03 1iur h ILE 55 N 1.05 1.52 -0.01 0.35 2.04 -1.95 -2.86 117.51 117.64 1iur h ILE 55 Ca 0.24 -2.56 -0.13 0.00 1.00 0.00 0.00 64.86 63.41 1iur h ILE 55 Cb 0.21 2.39 -0.02 0.00 -0.74 0.00 0.00 36.82 38.66 1iur h ILE 55 CO -0.02 0.74 -0.62 0.00 0.00 0.00 0.00 178.15 178.25 1iur h ALA 56 N 1.16 0.94 0.01 1.87 0.00 -1.46 -2.41 119.26 119.38 1iur h ALA 56 Ca -0.02 -0.56 -0.20 0.00 0.00 0.00 0.00 54.91 54.13 1iur h ALA 56 Cb 1.37 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 19.05 1iur h ALA 56 CO 0.11 0.77 -0.89 -0.91 0.00 0.00 0.00 179.25 178.32 1iur h ASN 57 N 0.04 0.19 0.24 0.00 4.21 -1.19 -2.01 115.58 117.05 1iur h ASN 57 Ca -0.01 -0.16 -0.20 0.00 1.21 0.00 0.00 56.30 57.14 1iur h ASN 57 Cb 1.11 -0.06 -0.00 0.00 -1.12 0.00 0.00 38.32 38.25 1iur h ASN 57 CO 0.08 0.98 -0.79 -0.08 -1.29 0.00 0.00 177.43 176.33 1iur h GLU 58 N 0.07 0.45 0.00 0.81 4.81 -1.42 -3.09 114.58 116.21 1iur h GLU 58 Ca -0.04 -0.39 -0.18 0.00 -0.13 0.00 0.00 59.36 58.61 1iur h GLU 58 Cb 1.53 0.09 -0.03 0.00 0.63 0.00 0.00 28.75 30.98 1iur h GLU 58 CO 0.13 1.04 -0.88 0.28 -0.73 0.00 0.00 179.01 178.85 1iur h VAL 59 N 0.29 1.61 -0.48 0.32 2.07 -1.46 -3.26 116.25 115.34 1iur h VAL 59 Ca -0.05 -3.04 -0.03 0.00 0.82 0.00 0.00 66.70 64.41 1iur h VAL 59 Cb 1.39 2.65 -0.02 0.00 -1.52 0.00 0.00 31.29 33.79 1iur h VAL 59 CO 0.14 0.86 0.18 0.15 0.02 0.00 0.00 177.57 178.92 1iur h PHE 60 N 0.00 0.75 0.48 1.57 3.04 -1.36 -1.35 116.94 120.08 1iur h PHE 60 Ca -0.01 -0.06 -0.02 0.00 3.98 0.00 0.00 57.97 61.86 1iur h PHE 60 Cb 1.58 -0.22 -0.00 0.00 2.56 0.00 0.00 35.95 39.86 1iur h PHE 60 CO 0.00 0.64 -0.27 0.87 -2.02 0.00 0.00 178.31 177.53 1iur h LYS 61 N 0.64 -0.68 -0.08 1.11 1.57 -1.60 -1.42 116.57 116.11 1iur h LYS 61 Ca 0.16 0.05 0.02 0.00 -1.87 0.00 0.00 60.65 59.01 1iur h LYS 61 Cb 0.22 0.15 -0.00 0.00 0.08 0.00 0.00 32.23 32.68 1iur h LYS 61 CO -0.01 -0.45 0.06 1.25 -0.57 0.00 0.00 179.45 179.72 1iur h HIS 62 N -0.70 0.00 -0.25 -1.35 2.76 -1.59 0.52 115.15 114.54 1iur h HIS 62 Ca -0.06 0.00 -0.07 0.00 -2.20 0.00 0.00 60.37 58.04 1iur h HIS 62 Cb 0.56 -0.00 -0.01 0.00 1.55 0.00 0.00 27.41 29.51 1iur h HIS 62 CO -0.07 0.00 -0.11 1.25 -1.30 0.00 0.00 177.93 177.70 1iur h LEU 63 N 0.00 0.53 0.13 0.26 6.46 -0.72 -2.31 115.31 119.66 1iur h LEU 63 Ca 0.04 -0.40 -0.27 0.00 -0.12 0.00 0.00 57.88 57.13 1iur h LEU 63 Cb 0.15 -0.15 0.00 0.00 -0.73 0.00 0.00 40.66 39.94 1iur h LEU 63 CO -0.00 0.81 -1.24 0.06 -0.62 0.00 0.00 178.44 177.45 1iur h GLN 64 N 0.25 0.27 -0.45 1.25 3.07 -0.60 -3.28 115.11 115.62 1iur h GLN 64 Ca 0.06 -0.46 -0.01 0.00 0.09 0.00 0.00 58.65 58.33 1iur h GLN 64 Cb 0.60 0.17 -0.02 0.00 0.08 0.00 0.00 27.48 28.31 1iur h GLN 64 CO 0.03 1.22 0.22 -0.97 0.09 0.00 0.00 178.83 179.42 1iur h ASN 65 N 0.07 0.56 0.74 0.06 -1.24 0.00 -1.60 115.58 114.17 1iur h ASN 65 Ca -0.13 -0.05 -0.07 0.00 0.71 0.00 0.00 56.30 56.76 1iur h ASN 65 Cb 1.97 -0.14 -0.01 0.00 0.73 0.00 0.00 38.32 40.87 1iur h ASN 65 CO 0.20 0.48 -0.32 -0.33 -1.29 0.00 0.00 177.43 176.17 1iur h GLU 66 N 0.63 0.00 0.80 6.67 5.08 -1.48 -2.82 114.58 123.46 1iur h GLU 66 Ca 0.16 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.48 1iur h GLU 66 Cb 0.07 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.32 1iur h GLU 66 CO -0.02 0.32 -0.39 0.82 -1.00 0.00 0.00 179.01 178.74 1iur h ILE 67 N 0.00 0.00 0.00 3.13 1.08 -1.35 -2.99 117.51 117.38 1iur h ILE 67 Ca -0.00 -0.17 -0.01 0.00 -0.39 0.00 0.00 64.86 64.29 1iur h ILE 67 Cb 0.78 0.00 -0.00 0.00 -3.07 0.00 0.00 36.82 34.53 1iur h ILE 67 CO 0.04 0.00 -0.05 -0.55 -0.69 0.00 0.00 178.15 176.90 1iur h ASN 68 N -1.25 0.00 -0.43 1.72 7.08 -1.60 0.19 115.58 121.29 1iur h ASN 68 Ca -0.11 0.00 0.04 0.00 -3.08 0.00 0.00 56.30 53.15 1iur h ASN 68 Cb 0.83 0.00 -0.04 0.00 -2.08 0.00 0.00 38.32 37.03 1iur h ASN 68 CO 0.18 0.05 0.20 -0.09 -2.08 0.00 0.00 177.43 175.69 1iur h ARG 69 N 0.00 0.39 0.11 4.14 2.43 -1.36 -0.73 114.38 119.36 1iur h ARG 69 Ca -0.00 -0.02 -0.36 0.00 -0.81 0.00 0.00 59.98 58.78 1iur h ARG 69 Cb 0.10 -0.09 -0.02 0.00 -0.42 0.00 0.00 29.97 29.54 1iur h ARG 69 CO 0.01 0.26 -2.01 1.28 -1.51 0.00 0.00 179.97 178.00 1iur n LEU 70 N -4.94 2.63 0.12 3.80 4.77 -0.97 -3.88 117.00 118.53 1iur n LEU 70 Ca 0.03 0.19 0.18 0.00 -0.03 0.00 0.00 56.01 56.38 1iur n LEU 70 Cb 0.13 -1.10 0.74 0.00 -2.33 0.00 0.00 43.42 40.86 1iur n LEU 70 CO 0.29 0.83 1.16 -0.08 -1.33 0.00 0.00 177.39 178.26 1iur h GLU 71 N 0.01 0.00 0.14 3.23 4.57 -0.63 0.65 114.58 122.55 1iur h GLU 71 Ca -0.44 0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 57.74 1iur h GLU 71 Cb 1.99 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 30.58 1iur h GLU 71 CO 0.06 0.00 -0.07 -0.22 -1.18 0.00 0.00 179.01 177.60 1iur h LYS 72 N 0.00 -0.19 0.00 1.92 3.64 -1.28 -0.31 116.57 120.35 1iur h LYS 72 Ca 0.15 0.01 -0.03 0.00 -1.27 0.00 0.00 60.65 59.51 1iur h LYS 72 Cb 0.70 0.04 -0.00 0.00 -0.41 0.00 0.00 32.23 32.56 1iur h LYS 72 CO -0.00 0.22 -0.16 1.96 -2.27 0.00 0.00 179.45 179.20 1iur h GLN 73 N -0.92 0.00 0.00 1.90 4.20 -1.55 0.14 115.11 118.88 1iur h GLN 73 Ca -0.02 0.00 -0.25 0.00 0.06 0.00 0.00 58.65 58.44 1iur h GLN 73 Cb 0.50 0.00 -0.04 0.00 0.30 0.00 0.00 27.48 28.24 1iur h GLN 73 CO 0.03 0.16 -1.39 0.00 -0.67 0.00 0.00 178.83 176.96 1iur h ALA 74 N 1.84 0.61 0.00 3.87 0.00 0.23 -3.20 119.26 122.62 1iur h ALA 74 Ca -0.00 -1.19 -0.11 0.00 0.00 0.00 0.00 54.91 53.60 1iur h ALA 74 Cb 0.65 0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.64 1iur h ALA 74 CO 0.02 1.39 -0.70 0.35 0.00 0.00 0.00 179.25 180.31 1iur h PHE 75 N 0.00 0.00 -0.29 0.00 3.04 -0.87 -3.36 116.94 115.47 1iur h PHE 75 Ca -0.17 0.00 0.08 0.00 3.98 0.00 0.00 57.97 61.86 1iur h PHE 75 Cb 1.88 0.00 -0.01 0.00 2.56 0.00 0.00 35.95 40.37 1iur h PHE 75 CO 0.00 1.00 0.21 -0.07 -2.02 0.00 0.00 178.31 177.42 1iur h LEU 76 N -1.00 0.02 -8.31 0.59 4.07 -1.16 -3.37 115.31 106.14 1iur h LEU 76 Ca -0.17 0.00 -0.26 0.00 0.08 0.00 0.00 57.88 57.52 1iur h LEU 76 Cb 0.98 -0.00 -0.03 0.00 1.08 0.00 0.00 40.66 42.69 1iur h LEU 76 CO -0.10 0.01 0.70 -0.62 -1.08 0.00 0.00 178.44 177.35 1iur s ASP 77 N -6.62 4.83 -0.18 -0.43 -1.08 -1.21 -4.93 116.67 107.05 1iur s ASP 77 Ca -0.05 -0.27 -0.23 0.00 -0.52 0.00 0.00 52.55 51.48 1iur s ASP 77 Cb 0.18 -2.55 -0.02 0.00 -1.46 0.00 0.00 42.92 39.07 1iur s ASP 77 CO 0.70 -2.97 0.71 -1.58 0.52 0.00 0.00 175.17 172.55 1iur s GLN 78 N 7.52 4.25 0.27 4.34 0.74 -1.26 -4.97 119.66 130.55 1iur s GLN 78 Ca 0.76 0.78 0.05 0.00 0.05 0.00 0.00 55.36 57.01 1iur s GLN 78 Cb -0.09 -3.57 -0.02 0.00 1.10 0.00 0.00 33.01 30.42 1iur s GLN 78 CO 0.06 -0.26 0.18 0.27 -0.55 0.00 0.00 175.29 174.98 1iur n ASN 79 N 5.08 -0.04 -4.21 6.67 6.94 -1.26 -5.12 115.26 123.32 1iur n ASN 79 Ca 0.01 -2.65 -0.41 0.00 -0.02 0.00 0.00 54.58 51.51 1iur n ASN 79 Cb 0.49 1.12 -0.07 0.00 -2.36 0.00 0.00 39.78 38.96 1iur n ASN 79 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1iur s ALA 80 N -2.97 3.55 -0.14 -2.53 0.00 -1.26 -4.84 121.76 113.57 1iur s ALA 80 Ca 0.26 -2.81 0.09 0.00 0.00 0.00 0.00 51.96 49.50 1iur s ALA 80 Cb 0.01 -2.92 -0.15 0.00 0.00 0.00 0.00 23.12 20.06 1iur s ALA 80 CO 0.18 -2.01 -0.00 -3.47 0.00 0.00 0.00 175.76 170.46 1iur n ASP 81 N 4.48 1.91 -4.71 0.00 2.03 -1.26 -4.97 116.55 114.04 1iur n ASP 81 Ca -0.01 -0.02 -0.42 0.00 0.52 0.00 0.00 54.79 54.85 1iur n ASP 81 Cb 0.41 0.55 -0.03 0.00 -0.72 0.00 0.00 41.12 41.33 1iur n ASP 81 CO 0.00 0.00 0.00 -0.60 -1.92 0.00 0.00 177.20 174.68 1iur s ARG 82 N -2.33 4.40 0.01 -0.67 3.52 -1.26 -4.69 118.95 117.93 1iur s ARG 82 Ca -0.11 1.84 0.00 0.00 -0.13 0.00 0.00 55.73 57.33 1iur s ARG 82 Cb 0.05 -3.33 0.00 0.00 -1.56 0.00 0.00 34.95 30.11 1iur s ARG 82 CO 0.52 -0.30 0.00 0.00 -0.81 0.00 0.00 175.30 174.70 1iur n ALA 83 N 3.95 0.00 -1.91 6.12 0.00 -1.26 -5.14 120.51 122.26 1iur n ALA 83 Ca 0.10 0.00 -0.36 0.00 0.00 0.00 0.00 53.44 53.18 1iur n ALA 83 Cb 0.45 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.84 1iur n ALA 83 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 1iur s SER 84 N -1.05 7.15 0.09 0.00 1.04 -1.26 -5.06 113.70 114.60 1iur s SER 84 Ca 0.00 1.64 -0.07 0.00 0.48 0.00 0.00 55.95 58.00 1iur s SER 84 Cb 0.00 -2.51 -0.05 0.00 0.10 0.00 0.00 66.02 63.56 1iur s SER 84 CO 0.00 -0.09 0.36 -0.60 0.98 0.00 0.00 173.24 173.89 1iur s ARG 85 N -2.26 3.65 0.08 4.02 3.52 -1.26 -5.10 118.95 121.60 1iur s ARG 85 Ca 0.50 -0.00 -0.05 0.00 -0.13 0.00 0.00 55.73 56.05 1iur s ARG 85 Cb -0.16 -2.96 -0.02 0.00 -1.56 0.00 0.00 34.95 30.25 1iur s ARG 85 CO 0.21 0.54 0.09 1.03 -0.81 0.00 0.00 175.30 176.36 1iur s ARG 86 N -2.19 0.76 -0.36 5.12 0.52 -1.26 -5.13 118.95 116.41 1iur s ARG 86 Ca 0.35 -1.10 0.00 0.00 -0.52 0.00 0.00 55.73 54.46 1iur s ARG 86 Cb -0.13 0.28 0.14 0.00 0.52 0.00 0.00 34.95 35.76 1iur s ARG 86 CO 0.20 -0.20 0.21 0.95 0.02 0.00 0.00 175.30 176.48 1iur s THR 87 N -3.90 0.39 -1.17 0.02 -4.23 -1.26 -5.29 115.64 100.21 1iur s THR 87 Ca 0.07 -1.81 0.09 0.00 -1.18 0.00 0.00 61.69 58.87 1iur s THR 87 Cb 0.06 -1.29 0.07 0.00 1.34 0.00 0.00 72.50 72.69 1iur s THR 87 CO -0.10 -0.95 0.80 0.33 -0.54 0.00 0.00 174.62 174.16