#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iur n HIS 2 N 0.00 -3.55 -3.08 1.12 -0.00 -1.26 -5.16 115.22 103.29 1iur n HIS 2 Ca 0.00 0.86 -0.10 0.00 -0.00 0.00 0.00 57.72 58.48 1iur n HIS 2 Cb 0.00 2.33 0.03 0.00 -0.00 0.00 0.00 29.99 32.35 1iur n HIS 2 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 1iur n HIS 3 N -3.04 -2.49 -3.51 4.41 -0.00 -1.26 -5.11 115.22 104.21 1iur n HIS 3 Ca 0.00 -1.06 -0.29 0.00 -0.00 0.00 0.00 57.72 56.37 1iur n HIS 3 Cb 0.00 -0.27 -0.14 0.00 -0.00 0.00 0.00 29.99 29.58 1iur n HIS 3 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 1iur s HIS 4 N -0.84 0.43 -0.18 1.57 0.09 -1.26 -5.12 115.29 109.98 1iur s HIS 4 Ca 0.29 -1.09 -0.04 0.00 -0.00 0.00 0.00 55.06 54.22 1iur s HIS 4 Cb -0.02 -0.90 -0.02 0.00 -0.00 0.00 0.00 32.58 31.64 1iur s HIS 4 CO 0.18 -0.83 -0.03 -1.01 -0.00 0.00 0.00 174.74 173.05 1iur s HIS 5 N 1.80 2.99 0.00 1.40 4.02 -1.26 -4.95 115.29 119.29 1iur s HIS 5 Ca 0.12 -0.51 0.00 0.00 1.02 0.00 0.00 55.06 55.69 1iur s HIS 5 Cb -0.18 -2.02 0.00 0.00 -1.02 0.00 0.00 32.58 29.36 1iur s HIS 5 CO -0.26 -0.22 0.00 0.72 1.02 0.00 0.00 174.74 176.00 1iur n HIS 6 N 4.02 0.00 -2.79 1.40 -0.00 -1.26 -4.89 115.22 111.70 1iur n HIS 6 Ca -0.17 0.00 -0.21 0.00 -0.00 0.00 0.00 57.72 57.34 1iur n HIS 6 Cb 0.52 0.07 -0.01 0.00 -0.00 0.00 0.00 29.99 30.57 1iur n HIS 6 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95 1iur n HIS 7 N -2.48 2.30 -0.06 4.41 -0.00 -1.26 -4.85 115.22 113.29 1iur n HIS 7 Ca 0.00 -3.40 -0.13 0.00 -0.00 0.00 0.00 57.72 54.19 1iur n HIS 7 Cb 0.35 -0.33 -0.04 0.00 -0.00 0.00 0.00 29.99 29.96 1iur n HIS 7 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1iur n LEU 8 N -0.15 1.43 -4.60 2.39 4.32 -1.26 -4.94 117.00 114.19 1iur n LEU 8 Ca 0.26 0.24 -0.43 0.00 -0.02 0.00 0.00 56.01 56.06 1iur n LEU 8 Cb 0.63 -0.56 -0.03 0.00 -1.62 0.00 0.00 43.42 41.85 1iur n LEU 8 CO 0.29 -0.03 0.87 0.54 -1.22 0.00 0.00 177.39 177.84 1iur s VAL 9 N -2.45 4.45 1.31 4.08 0.11 -1.26 -5.03 120.40 121.60 1iur s VAL 9 Ca -0.22 1.22 -0.20 0.00 -2.93 0.00 0.00 61.98 59.86 1iur s VAL 9 Cb 0.06 -4.44 0.31 0.00 -1.53 0.00 0.00 36.38 30.78 1iur s VAL 9 CO 0.29 -0.71 0.72 -2.65 -3.33 0.00 0.00 175.10 169.42 1iur n PRO 10 N 7.16 -3.75 -0.11 1.54 -0.02 -1.26 -5.00 135.00 133.55 1iur n PRO 10 Ca 0.09 -1.10 -0.18 0.00 -2.02 0.00 0.00 63.50 60.29 1iur n PRO 10 Cb 0.48 -1.84 -0.09 0.00 -0.02 0.00 0.00 33.50 32.03 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 -4.54 0.51 -0.75 -0.52 1.74 -1.26 -4.70 116.66 107.14 1iur n ARG 11 Ca 0.09 0.15 0.06 0.00 -0.77 0.00 0.00 57.85 57.38 1iur n ARG 11 Cb 0.53 -1.39 0.14 0.00 -1.02 0.00 0.00 32.46 30.73 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 2.20 3.75 5.45 -0.13 0.00 -1.26 -5.05 105.19 110.16 1iur n GLY 12 Ca -0.40 -1.09 0.00 0.00 0.00 0.00 0.00 46.02 44.54 1iur n GLY 12 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1iur n SER 13 N -0.68 0.00 0.00 1.61 3.41 -1.26 -4.78 113.62 111.92 1iur n SER 13 Ca 0.14 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.75 1iur n SER 13 Cb 0.80 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.75 1iur n SER 13 CO 0.00 0.00 0.00 -0.38 -0.16 0.00 0.00 175.04 174.50 1iur n ILE 14 N 0.00 0.00 0.47 -1.33 2.08 -1.26 -3.85 119.36 115.46 1iur n ILE 14 Ca 0.00 0.00 -0.20 0.00 0.56 0.00 0.00 62.75 63.11 1iur n ILE 14 Cb 0.00 0.00 -0.10 0.00 -0.75 0.00 0.00 39.64 38.79 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 -1.17 -1.98 1.39 4.07 -1.98 -0.57 115.31 115.08 1iur h LEU 15 Ca 0.00 0.05 0.12 0.00 0.08 0.00 0.00 57.88 58.13 1iur h LEU 15 Cb 0.00 0.32 -0.02 0.00 1.08 0.00 0.00 40.66 42.05 1iur h LEU 15 CO 0.00 -0.76 0.44 0.07 -1.08 0.00 0.00 178.44 177.11 1iur h LYS 16 N -1.24 0.00 0.01 1.13 2.10 -1.96 0.48 116.57 117.09 1iur h LYS 16 Ca -0.12 0.00 -0.21 0.00 -2.00 0.00 0.00 60.65 58.32 1iur h LYS 16 Cb 0.97 0.00 -0.03 0.00 -0.90 0.00 0.00 32.23 32.28 1iur h LYS 16 CO 0.16 0.00 -1.01 1.49 -2.00 0.00 0.00 179.45 178.08 1iur h GLU 17 N 0.00 0.03 0.03 0.07 4.57 -1.66 -3.26 114.58 114.35 1iur h GLU 17 Ca 0.19 -0.05 -0.23 0.00 -1.18 0.00 0.00 59.36 58.09 1iur h GLU 17 Cb 1.06 0.02 -0.02 0.00 -0.16 0.00 0.00 28.75 29.65 1iur h GLU 17 CO -0.00 1.01 -1.12 0.28 -1.18 0.00 0.00 179.01 178.00 1iur h VAL 18 N 0.01 1.59 0.00 0.32 2.07 0.14 -3.02 116.25 117.36 1iur h VAL 18 Ca -0.02 -3.28 -0.02 0.00 0.82 0.00 0.00 66.70 64.20 1iur h VAL 18 Cb 1.77 2.83 -0.00 0.00 -1.52 0.00 0.00 31.29 34.36 1iur h VAL 18 CO 0.14 0.92 -0.10 0.74 0.02 0.00 0.00 177.57 179.28 1iur h THR 19 N 0.02 0.40 0.00 2.57 2.02 -1.03 -1.88 112.91 115.00 1iur h THR 19 Ca -0.06 -0.56 -0.16 0.00 0.77 0.00 0.00 66.41 66.40 1iur h THR 19 Cb 1.84 1.40 -0.02 0.00 -1.74 0.00 0.00 68.15 69.62 1iur h THR 19 CO 0.14 0.10 -0.94 -1.28 0.37 0.00 0.00 175.52 173.90 1iur h SER 20 N 0.00 0.00 -0.17 4.18 0.87 -1.60 -3.25 113.55 113.58 1iur h SER 20 Ca -0.00 -0.47 0.05 0.00 -1.23 0.00 0.00 61.79 60.14 1iur h SER 20 Cb 0.39 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.34 1iur h SER 20 CO 0.01 1.28 0.13 1.62 -0.53 0.00 0.00 176.83 179.34 1iur h VAL 21 N -1.00 0.85 -0.09 2.23 3.04 -1.51 0.19 116.25 119.96 1iur h VAL 21 Ca -0.24 0.00 -0.16 0.00 -1.01 0.00 0.00 66.70 65.29 1iur h VAL 21 Cb 1.10 0.91 0.01 0.00 -2.01 0.00 0.00 31.29 31.30 1iur h VAL 21 CO -0.15 0.00 -0.56 1.62 -1.01 0.00 0.00 177.57 177.47 1iur h VAL 22 N 0.00 1.37 0.00 1.51 3.04 -1.50 -2.73 116.25 117.94 1iur h VAL 22 Ca 0.08 -1.90 -0.13 0.00 -1.01 0.00 0.00 66.70 63.75 1iur h VAL 22 Cb 0.34 2.25 -0.02 0.00 -2.01 0.00 0.00 31.29 31.85 1iur h VAL 22 CO -0.00 0.57 -0.61 1.05 -1.01 0.00 0.00 177.57 177.57 1iur h GLU 23 N 0.13 0.00 -0.27 4.17 4.11 -1.42 -2.49 114.58 118.81 1iur h GLU 23 Ca -0.05 0.00 -0.17 0.00 0.07 0.00 0.00 59.36 59.22 1iur h GLU 23 Cb 1.22 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.46 1iur h GLU 23 CO 0.12 0.61 -0.50 1.96 0.07 0.00 0.00 179.01 181.26 1iur h GLN 24 N 0.00 0.75 0.04 1.06 1.08 -0.69 -3.21 115.11 114.13 1iur h GLN 24 Ca -0.01 -0.44 -0.26 0.00 -1.45 0.00 0.00 58.65 56.49 1iur h GLN 24 Cb 1.28 0.04 0.01 0.00 -0.05 0.00 0.00 27.48 28.76 1iur h GLN 24 CO 0.08 1.07 -1.06 0.00 -0.95 0.00 0.00 178.83 177.97 1iur h ALA 25 N 0.85 0.20 -0.46 3.87 0.00 -1.49 -3.20 119.26 119.03 1iur h ALA 25 Ca 0.03 -0.74 0.13 0.00 0.00 0.00 0.00 54.91 54.33 1iur h ALA 25 Cb 1.07 0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.87 1iur h ALA 25 CO 0.11 0.77 0.50 2.35 0.00 0.00 0.00 179.25 182.98 1iur h TRP 26 N 0.27 0.00 -0.22 0.00 2.91 -1.45 0.18 115.95 117.65 1iur h TRP 26 Ca -0.12 0.00 0.05 0.00 1.13 0.00 0.00 58.89 59.95 1iur h TRP 26 Cb 1.72 0.00 -0.01 0.00 -0.51 0.00 0.00 29.16 30.36 1iur h TRP 26 CO 0.08 0.00 0.15 0.87 -1.03 0.00 0.00 178.44 178.52 1iur h LYS 27 N 0.00 0.04 -7.13 2.65 1.79 -1.59 -3.42 116.57 108.90 1iur h LYS 27 Ca 0.22 -0.00 -0.47 0.00 -2.18 0.00 0.00 60.65 58.22 1iur h LYS 27 Cb 1.22 -0.01 0.01 0.00 -1.58 0.00 0.00 32.23 31.87 1iur h LYS 27 CO -0.00 0.03 0.34 -0.51 -1.08 0.00 0.00 179.45 178.23 1iur s LEU 28 N -8.99 3.70 0.05 2.94 1.43 0.63 -5.01 118.68 113.43 1iur s LEU 28 Ca -0.05 1.55 -0.28 0.00 -1.03 0.00 0.00 54.13 54.32 1iur s LEU 28 Cb 0.18 -4.47 -0.15 0.00 0.03 0.00 0.00 46.19 41.78 1iur s LEU 28 CO 0.70 -0.53 1.43 1.55 0.23 0.00 0.00 176.35 179.73 1iur h PRO 29 N 1.14 -0.90 0.00 1.29 0.13 -1.86 -3.43 132.00 128.38 1iur h PRO 29 Ca -0.47 0.06 0.00 0.00 -0.87 0.00 0.00 66.00 64.72 1iur h PRO 29 Cb 1.18 0.20 0.00 0.00 0.13 0.00 0.00 31.00 32.52 1iur h PRO 29 CO 0.62 -0.60 0.00 -0.85 -0.23 0.00 0.00 178.00 176.94 1iur n GLU 30 N -4.79 0.00 -0.13 0.86 0.28 -1.26 -4.87 120.64 110.73 1iur n GLU 30 Ca -0.11 0.00 -0.04 0.00 -0.16 0.00 0.00 57.16 56.85 1iur n GLU 30 Cb 0.39 0.00 0.04 0.00 1.43 0.00 0.00 31.44 33.30 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 -0.03 0.64 -1.84 4.64 -2.01 -1.23 113.55 113.72 1iur h SER 31 Ca 0.00 0.08 -0.07 0.00 -0.47 0.00 0.00 61.79 61.33 1iur h SER 31 Cb 0.00 0.12 -0.01 0.00 -0.31 0.00 0.00 62.40 62.20 1iur h SER 31 CO 0.00 0.02 -1.41 -0.62 -0.87 0.00 0.00 176.83 173.95 1iur n GLU 32 N -5.12 0.63 0.16 4.77 1.02 -1.26 -4.29 120.64 116.54 1iur n GLU 32 Ca 0.04 0.07 -0.14 0.00 -0.02 0.00 0.00 57.16 57.11 1iur n GLU 32 Cb 0.21 -1.74 -0.08 0.00 -0.02 0.00 0.00 31.44 29.81 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 -0.36 -0.66 3.49 2.43 -1.72 -2.79 114.38 114.77 1iur h ARG 33 Ca -0.07 0.02 0.19 0.00 -0.81 0.00 0.00 59.98 59.31 1iur h ARG 33 Cb 1.22 0.08 -0.03 0.00 -0.42 0.00 0.00 29.97 30.83 1iur h ARG 33 CO 0.01 -0.13 0.49 0.87 -1.51 0.00 0.00 179.97 179.71 1iur h LYS 34 N -0.55 0.00 0.00 0.20 6.56 -1.43 0.17 116.57 121.53 1iur h LYS 34 Ca -0.04 0.00 -0.00 0.00 -1.06 0.00 0.00 60.65 59.55 1iur h LYS 34 Cb 0.40 0.00 -0.00 0.00 -0.57 0.00 0.00 32.23 32.06 1iur h LYS 34 CO 0.06 0.00 -0.02 0.87 -2.06 0.00 0.00 179.45 178.31 1iur h LYS 35 N 0.00 0.00 0.01 3.15 1.57 -1.68 0.69 116.57 120.31 1iur h LYS 35 Ca 0.31 0.00 -0.36 0.00 -1.87 0.00 0.00 60.65 58.74 1iur h LYS 35 Cb 1.29 0.00 -0.06 0.00 0.08 0.00 0.00 32.23 33.54 1iur h LYS 35 CO -0.00 0.02 -2.24 -0.89 -0.57 0.00 0.00 179.45 175.76 1iur n ILE 36 N -4.30 1.50 -0.04 1.86 -0.00 0.51 -3.83 119.36 115.05 1iur n ILE 36 Ca -0.03 -0.76 -0.08 0.00 -0.00 0.00 0.00 62.75 61.88 1iur n ILE 36 Cb 0.10 -0.93 -0.07 0.00 -0.00 0.00 0.00 39.64 38.74 1iur n ILE 36 CO 0.00 0.00 0.00 0.40 -0.00 0.00 0.00 176.55 176.95 1iur h ILE 37 N 0.01 0.95 -0.27 1.39 1.08 -1.01 -2.72 117.51 116.94 1iur h ILE 37 Ca -0.49 -1.64 0.06 0.00 -0.39 0.00 0.00 64.86 62.39 1iur h ILE 37 Cb 2.10 1.77 -0.01 0.00 -3.07 0.00 0.00 36.82 37.61 1iur h ILE 37 CO 0.02 0.31 0.19 -0.09 -0.69 0.00 0.00 178.15 177.89 1iur h ARG 38 N -0.98 0.11 0.38 2.37 2.43 0.14 0.46 114.38 119.29 1iur h ARG 38 Ca -0.00 -0.01 -0.02 0.00 -0.81 0.00 0.00 59.98 59.14 1iur h ARG 38 Cb 0.54 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 30.07 1iur h ARG 38 CO 0.01 0.07 -0.18 0.00 -1.51 0.00 0.00 179.97 178.35 1iur h ARG 39 N 0.11 -0.50 -0.45 0.20 3.08 -1.66 -2.60 114.38 112.57 1iur h ARG 39 Ca 0.12 0.03 -0.03 0.00 0.07 0.00 0.00 59.98 60.18 1iur h ARG 39 Cb 0.35 0.11 -0.02 0.00 0.08 0.00 0.00 29.97 30.49 1iur h ARG 39 CO -0.01 -0.32 0.15 -0.07 -1.07 0.00 0.00 179.97 178.65 1iur h LEU 40 N -1.13 0.59 -0.63 3.04 -0.00 -1.29 0.08 115.31 115.97 1iur h LEU 40 Ca -0.05 -0.07 -0.01 0.00 -0.00 0.00 0.00 57.88 57.74 1iur h LEU 40 Cb 0.41 -0.15 -0.03 0.00 -0.00 0.00 0.00 40.66 40.89 1iur h LEU 40 CO 0.09 0.56 0.35 0.22 -0.00 0.00 0.00 178.44 179.66 1iur h TYR 41 N 0.64 0.86 0.01 1.13 5.03 -0.16 0.16 116.97 124.64 1iur h TYR 41 Ca 0.15 -0.02 -0.20 0.00 2.58 0.00 0.00 58.73 61.25 1iur h TYR 41 Cb 0.17 -0.28 -0.02 0.00 1.55 0.00 0.00 36.73 38.16 1iur h TYR 41 CO 0.01 0.61 -0.90 -0.07 -1.32 0.00 0.00 178.16 176.49 1iur h LEU 42 N 0.86 0.13 -0.44 2.82 3.38 -1.06 -3.26 115.31 117.75 1iur h LEU 42 Ca 0.22 -0.11 -0.17 0.00 0.09 0.00 0.00 57.88 57.91 1iur h LEU 42 Cb 0.03 -0.04 -0.00 0.00 0.09 0.00 0.00 40.66 40.74 1iur h LEU 42 CO -0.04 0.96 -0.55 0.50 0.09 0.00 0.00 178.44 179.41 1iur h LYS 43 N 0.05 0.68 -1.71 1.13 3.11 -0.66 -3.19 116.57 115.98 1iur h LYS 43 Ca -0.03 -0.43 -0.55 0.00 -2.81 0.00 0.00 60.65 56.83 1iur h LYS 43 Cb 1.56 0.05 -0.21 0.00 -1.00 0.00 0.00 32.23 32.63 1iur h LYS 43 CO 0.13 1.04 0.64 0.91 -2.81 0.00 0.00 179.45 179.36 1iur n TRP 44 N -3.98 2.20 -4.32 1.91 7.02 0.52 -4.75 117.44 116.04 1iur n TRP 44 Ca -0.04 -2.24 -0.35 0.00 -1.02 0.00 0.00 57.50 53.86 1iur n TRP 44 Cb 0.61 -1.26 -0.09 0.00 -2.42 0.00 0.00 31.31 28.15 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 -2.67 3.19 0.19 -5.99 2.46 -1.21 -4.73 115.29 106.55 1iur s HIS 45 Ca 0.52 0.22 -0.05 0.00 0.47 0.00 0.00 55.06 56.22 1iur s HIS 45 Cb 0.39 -1.79 0.12 0.00 -0.13 0.00 0.00 32.58 31.17 1iur s HIS 45 CO -0.18 0.49 1.56 -1.00 -2.47 0.00 0.00 174.74 173.14 1iur h PRO 46 N 5.07 0.73 -0.47 2.88 0.13 -1.89 0.21 132.00 138.66 1iur h PRO 46 Ca -0.51 -0.36 -0.13 0.00 -0.87 0.00 0.00 66.00 64.12 1iur h PRO 46 Cb 1.19 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.31 1iur h PRO 46 CO 0.55 0.98 -0.23 -0.44 -0.23 0.00 0.00 178.00 178.62 1iur h ASP 47 N 0.60 1.00 0.69 1.44 3.32 -1.95 -3.14 116.42 118.39 1iur h ASP 47 Ca 0.06 -0.39 -0.25 0.00 0.02 0.00 0.00 57.03 56.46 1iur h ASP 47 Cb 0.91 -0.28 -0.00 0.00 0.22 0.00 0.00 39.33 40.17 1iur h ASP 47 CO 0.08 1.18 -1.15 0.11 -1.72 0.00 0.00 179.24 177.74 1iur h LYS 48 N 0.84 0.22 -7.13 3.56 1.79 -1.87 -3.46 116.57 110.51 1iur h LYS 48 Ca 0.10 -0.35 -0.55 0.00 -2.18 0.00 0.00 60.65 57.68 1iur h LYS 48 Cb 0.81 0.13 0.16 0.00 -1.58 0.00 0.00 32.23 31.74 1iur h LYS 48 CO 0.07 1.15 0.47 -0.80 -1.08 0.00 0.00 179.45 179.26 1iur s ASN 49 N -7.04 4.46 0.12 0.86 0.01 0.73 -4.94 114.94 109.14 1iur s ASN 49 Ca -0.03 2.53 -0.30 0.00 -0.71 0.00 0.00 52.86 54.35 1iur s ASN 49 Cb 0.08 -2.61 -0.09 0.00 0.41 0.00 0.00 41.25 39.04 1iur s ASN 49 CO 0.87 -2.09 1.59 -0.65 -1.51 0.00 0.00 177.10 175.30 1iur h PRO 50 N 0.27 -0.58 -0.53 -0.60 0.11 -1.89 -3.42 132.00 125.36 1iur h PRO 50 Ca -0.50 0.04 -0.04 0.00 0.11 0.00 0.00 66.00 65.61 1iur h PRO 50 Cb 1.32 0.13 -0.16 0.00 0.11 0.00 0.00 31.00 32.41 1iur h PRO 50 CO 0.52 -0.39 -0.27 -1.83 -0.21 0.00 0.00 178.00 175.82 1iur s GLU 51 N -5.93 0.56 -0.23 1.05 -1.05 -1.26 -5.11 118.70 106.74 1iur s GLU 51 Ca -0.16 -0.52 -0.04 0.00 -0.15 0.00 0.00 54.97 54.11 1iur s GLU 51 Cb 0.08 -0.02 0.08 0.00 -0.44 0.00 0.00 34.13 33.83 1iur s GLU 51 CO 0.64 -0.70 0.09 -0.80 0.95 0.00 0.00 175.26 175.44 1iur s ASN 52 N 1.05 3.01 -0.19 0.83 0.01 -1.26 -5.01 114.94 113.38 1iur s ASN 52 Ca 0.25 -0.97 -0.16 0.00 -0.71 0.00 0.00 52.86 51.27 1iur s ASN 52 Cb 0.07 -0.43 -0.11 0.00 0.41 0.00 0.00 41.25 41.19 1iur s ASN 52 CO -0.09 -0.37 -0.08 1.57 -1.51 0.00 0.00 177.10 176.62 1iur n HIS 53 N 5.17 0.70 0.06 2.20 -0.00 -1.26 -3.85 115.22 118.24 1iur n HIS 53 Ca -0.07 0.31 -0.22 0.00 -0.00 0.00 0.00 57.72 57.74 1iur n HIS 53 Cb 0.46 -0.90 -0.15 0.00 -0.00 0.00 0.00 29.99 29.41 1iur n HIS 53 CO 0.00 0.00 0.00 -0.44 -0.00 0.00 0.00 176.34 175.90 1iur h ASP 54 N -1.00 0.55 -0.28 0.26 3.32 -1.98 -3.05 116.42 114.24 1iur h ASP 54 Ca -0.24 -0.90 -0.01 0.00 0.02 0.00 0.00 57.03 55.91 1iur h ASP 54 Cb 1.04 -0.18 -0.01 0.00 0.22 0.00 0.00 39.33 40.40 1iur h ASP 54 CO -0.14 1.77 0.15 0.40 -1.72 0.00 0.00 179.24 179.70 1iur h ILE 55 N 0.10 1.12 -0.19 0.35 5.03 -1.96 -0.47 117.51 121.50 1iur h ILE 55 Ca -0.36 -0.32 -0.12 0.00 -0.12 0.00 0.00 64.86 63.94 1iur h ILE 55 Cb 2.08 0.83 -0.01 0.00 -3.03 0.00 0.00 36.82 36.68 1iur h ILE 55 CO 0.16 0.12 -0.39 0.00 -0.68 0.00 0.00 178.15 177.36 1iur h ALA 56 N 1.03 0.99 -0.26 1.87 0.00 -1.73 -2.95 119.26 118.21 1iur h ALA 56 Ca 0.10 -0.42 -0.11 0.00 0.00 0.00 0.00 54.91 54.48 1iur h ALA 56 Cb 0.06 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 1iur h ALA 56 CO -0.02 0.61 -0.30 -0.91 0.00 0.00 0.00 179.25 178.64 1iur h ASN 57 N 0.35 0.55 -0.06 0.00 4.21 -1.37 -1.81 115.58 117.44 1iur h ASN 57 Ca 0.03 -0.20 0.00 0.00 1.21 0.00 0.00 56.30 57.34 1iur h ASN 57 Cb 0.84 -0.15 -0.00 0.00 -1.12 0.00 0.00 38.32 37.89 1iur h ASN 57 CO 0.07 0.82 0.04 -0.08 -1.29 0.00 0.00 177.43 176.98 1iur h GLU 58 N 0.46 0.08 -0.38 0.81 4.81 -0.91 0.24 114.58 119.68 1iur h GLU 58 Ca 0.06 -0.01 -0.11 0.00 -0.13 0.00 0.00 59.36 59.17 1iur h GLU 58 Cb 0.75 -0.02 -0.01 0.00 0.63 0.00 0.00 28.75 30.10 1iur h GLU 58 CO 0.06 0.08 -0.23 0.28 -0.73 0.00 0.00 179.01 178.47 1iur h VAL 59 N 0.06 1.27 -0.31 0.32 2.07 -1.49 -2.95 116.25 115.22 1iur h VAL 59 Ca 0.02 -1.33 -0.12 0.00 0.82 0.00 0.00 66.70 66.09 1iur h VAL 59 Cb 0.02 1.22 -0.01 0.00 -1.52 0.00 0.00 31.29 31.00 1iur h VAL 59 CO -0.00 0.44 -0.30 0.15 0.02 0.00 0.00 177.57 177.88 1iur h PHE 60 N 0.66 0.74 -0.68 1.57 3.04 -1.07 -1.69 116.94 119.50 1iur h PHE 60 Ca 0.09 -0.18 0.01 0.00 3.98 0.00 0.00 57.97 61.86 1iur h PHE 60 Cb 0.73 -0.17 -0.03 0.00 2.56 0.00 0.00 35.95 39.04 1iur h PHE 60 CO 0.04 0.87 0.45 0.87 -2.02 0.00 0.00 178.31 178.51 1iur h LYS 61 N 0.55 0.89 -0.03 1.11 1.57 -0.37 0.53 116.57 120.81 1iur h LYS 61 Ca 0.07 -0.05 -0.18 0.00 -1.87 0.00 0.00 60.65 58.62 1iur h LYS 61 Cb 0.79 -0.20 -0.01 0.00 0.08 0.00 0.00 32.23 32.89 1iur h LYS 61 CO 0.06 0.59 -0.76 1.25 -0.57 0.00 0.00 179.45 180.03 1iur h HIS 62 N 0.92 0.34 0.27 -1.35 2.76 -1.42 -2.60 115.15 114.07 1iur h HIS 62 Ca 0.25 -0.16 -0.01 0.00 -2.20 0.00 0.00 60.37 58.24 1iur h HIS 62 Cb -0.11 -0.05 0.00 0.00 1.55 0.00 0.00 27.41 28.81 1iur h HIS 62 CO -0.03 0.91 -0.13 1.25 -1.30 0.00 0.00 177.93 178.64 1iur h LEU 63 N 0.16 -0.30 -0.20 0.26 5.85 -0.84 -2.77 115.31 117.47 1iur h LEU 63 Ca -0.03 -0.09 0.05 0.00 0.84 0.00 0.00 57.88 58.65 1iur h LEU 63 Cb 1.33 0.08 -0.06 0.00 0.37 0.00 0.00 40.66 42.38 1iur h LEU 63 CO 0.12 0.18 -0.20 1.56 -0.34 0.00 0.00 178.44 179.76 1iur h GLN 64 N -1.05 -0.22 -0.09 1.25 4.20 -0.07 0.38 115.11 119.51 1iur h GLN 64 Ca -0.04 0.01 0.03 0.00 0.06 0.00 0.00 58.65 58.72 1iur h GLN 64 Cb 0.38 0.05 -0.00 0.00 0.30 0.00 0.00 27.48 28.20 1iur h GLN 64 CO 0.06 -0.14 0.09 -0.97 -0.67 0.00 0.00 178.83 177.20 1iur h ASN 65 N -0.23 0.00 0.73 1.46 -1.24 -1.60 -0.45 115.58 114.26 1iur h ASN 65 Ca 0.12 0.00 -0.16 0.00 0.71 0.00 0.00 56.30 56.97 1iur h ASN 65 Cb 0.41 0.00 -0.02 0.00 0.73 0.00 0.00 38.32 39.44 1iur h ASN 65 CO -0.33 0.00 -0.76 -0.33 -1.29 0.00 0.00 177.43 174.72 1iur h GLU 66 N 0.00 0.02 0.49 6.67 5.08 -0.64 -3.00 114.58 123.20 1iur h GLU 66 Ca 0.04 -0.02 -0.02 0.00 -1.00 0.00 0.00 59.36 58.36 1iur h GLU 66 Cb 0.23 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.49 1iur h GLU 66 CO -0.00 0.77 -0.23 0.82 -1.00 0.00 0.00 179.01 179.37 1iur h ILE 67 N 0.01 0.00 -0.27 3.13 2.04 -0.27 -1.93 117.51 120.22 1iur h ILE 67 Ca -0.01 -0.20 0.08 0.00 1.00 0.00 0.00 64.86 65.73 1iur h ILE 67 Cb 1.35 0.00 -0.01 0.00 -0.74 0.00 0.00 36.82 37.42 1iur h ILE 67 CO 0.10 0.00 0.30 -0.55 0.00 0.00 0.00 178.15 178.00 1iur h ASN 68 N -0.85 0.00 0.06 1.72 -1.07 -1.66 0.89 115.58 114.67 1iur h ASN 68 Ca -0.07 0.00 -0.00 0.00 0.07 0.00 0.00 56.30 56.30 1iur h ASN 68 Cb 0.50 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 36.75 1iur h ASN 68 CO 0.11 0.00 -0.03 -0.09 0.07 0.00 0.00 177.43 177.49 1iur h ARG 69 N 0.00 -0.08 0.06 4.14 2.43 -1.43 -2.48 114.38 117.02 1iur h ARG 69 Ca 0.13 0.01 -0.09 0.00 -0.81 0.00 0.00 59.98 59.21 1iur h ARG 69 Cb 0.73 0.02 0.01 0.00 -0.42 0.00 0.00 29.97 30.31 1iur h ARG 69 CO -0.00 0.44 -0.40 -0.07 -1.51 0.00 0.00 179.97 178.43 1iur h LEU 70 N -0.68 0.25 -2.02 3.80 3.38 -0.51 -2.95 115.31 116.58 1iur h LEU 70 Ca -0.01 -0.93 0.11 0.00 0.09 0.00 0.00 57.88 57.14 1iur h LEU 70 Cb 0.57 -0.08 -0.02 0.00 0.09 0.00 0.00 40.66 41.22 1iur h LEU 70 CO 0.01 1.16 0.29 -0.08 0.09 0.00 0.00 178.44 179.92 1iur h GLU 71 N -0.62 0.00 0.13 1.13 4.22 0.62 0.30 114.58 120.35 1iur h GLU 71 Ca -0.07 0.00 -0.01 0.00 0.08 0.00 0.00 59.36 59.37 1iur h GLU 71 Cb 1.28 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.53 1iur h GLU 71 CO 0.08 0.00 -0.06 -0.22 -2.18 0.00 0.00 179.01 176.62 1iur h LYS 72 N 0.00 -0.17 -0.38 1.92 3.11 -1.50 -3.00 116.57 116.55 1iur h LYS 72 Ca 0.18 0.01 0.09 0.00 -2.81 0.00 0.00 60.65 58.12 1iur h LYS 72 Cb 0.76 0.04 -0.02 0.00 -1.00 0.00 0.00 32.23 32.01 1iur h LYS 72 CO -0.00 -0.11 0.26 1.96 -2.81 0.00 0.00 179.45 178.75 1iur h GLN 73 N -0.74 0.11 -0.01 1.90 4.20 -1.33 0.83 115.11 120.06 1iur h GLN 73 Ca -0.02 -0.01 -0.09 0.00 0.06 0.00 0.00 58.65 58.60 1iur h GLN 73 Cb 0.13 -0.02 -0.01 0.00 0.30 0.00 0.00 27.48 27.88 1iur h GLN 73 CO 0.03 0.07 -0.41 0.00 -0.67 0.00 0.00 178.83 177.86 1iur h ALA 74 N 1.81 1.31 0.00 3.87 0.00 -0.51 -3.00 119.26 122.73 1iur h ALA 74 Ca 0.18 -0.37 -0.26 0.00 0.00 0.00 0.00 54.91 54.45 1iur h ALA 74 Cb 0.55 -0.07 -0.04 0.00 0.00 0.00 0.00 17.79 18.23 1iur h ALA 74 CO -0.02 0.52 -1.55 0.35 0.00 0.00 0.00 179.25 178.54 1iur h PHE 75 N 0.02 0.00 -1.07 0.00 3.57 -0.79 -3.36 116.94 115.31 1iur h PHE 75 Ca -0.00 0.00 -0.50 0.00 3.53 0.00 0.00 57.97 61.00 1iur h PHE 75 Cb 0.73 0.00 -0.18 0.00 2.79 0.00 0.00 35.95 39.29 1iur h PHE 75 CO 0.00 0.95 0.45 1.28 -2.23 0.00 0.00 178.31 178.76 1iur n LEU 76 N -3.08 6.56 -0.06 0.59 4.32 0.04 -4.31 117.00 121.07 1iur n LEU 76 Ca -0.13 -4.05 -0.12 0.00 -0.02 0.00 0.00 56.01 51.69 1iur n LEU 76 Cb 1.01 -1.20 -0.15 0.00 -1.62 0.00 0.00 43.42 41.46 1iur n LEU 76 CO 0.45 1.68 -0.87 0.47 -1.22 0.00 0.00 177.39 177.90 1iur n ASP 77 N 0.70 0.84 0.00 -1.43 8.00 -1.24 -4.74 116.55 118.68 1iur n ASP 77 Ca 0.48 0.19 0.00 0.00 0.71 0.00 0.00 54.79 56.16 1iur n ASP 77 Cb 0.54 0.17 0.00 0.00 -0.02 0.00 0.00 41.12 41.81 1iur n ASP 77 CO 0.00 0.00 0.00 1.67 -0.39 0.00 0.00 177.20 178.48 1iur n GLN 78 N -3.02 0.00 -3.04 -1.24 7.27 -1.26 -4.96 117.38 111.13 1iur n GLN 78 Ca -0.27 0.00 -0.44 0.00 0.07 0.00 0.00 57.00 56.35 1iur n GLN 78 Cb 1.08 -0.76 -0.04 0.00 2.41 0.00 0.00 30.24 32.93 1iur n GLN 78 CO 0.00 0.00 0.00 -0.80 0.07 0.00 0.00 177.06 176.33 1iur s ASN 79 N -4.23 6.20 0.14 1.69 0.01 -1.26 -4.89 114.94 112.60 1iur s ASN 79 Ca 0.00 -1.36 -0.07 0.00 -0.71 0.00 0.00 52.86 50.73 1iur s ASN 79 Cb 0.00 -2.33 -0.06 0.00 0.41 0.00 0.00 41.25 39.26 1iur s ASN 79 CO 0.00 -1.19 1.35 0.00 -1.51 0.00 0.00 177.10 175.74 1iur h ALA 80 N 9.26 0.42 -3.69 0.60 0.00 -1.91 -3.41 119.26 120.52 1iur h ALA 80 Ca -0.27 -0.63 -0.48 0.00 0.00 0.00 0.00 54.91 53.53 1iur h ALA 80 Cb 1.08 -0.03 -0.32 0.00 0.00 0.00 0.00 17.79 18.52 1iur h ALA 80 CO 1.12 0.74 -0.80 -0.51 0.00 0.00 0.00 179.25 179.79 1iur s ASP 81 N -7.07 1.55 0.10 0.00 1.11 -1.26 -5.06 116.67 106.04 1iur s ASP 81 Ca -0.08 -0.25 0.01 0.00 0.18 0.00 0.00 52.55 52.42 1iur s ASP 81 Cb 0.09 -0.54 -0.00 0.00 1.07 0.00 0.00 42.92 43.54 1iur s ASP 81 CO 0.87 0.07 0.04 0.54 1.18 0.00 0.00 175.17 177.87 1iur n ARG 82 N 3.47 0.71 -2.43 8.23 1.74 -1.26 -5.05 116.66 122.07 1iur n ARG 82 Ca -0.20 -0.86 -0.04 0.00 -0.77 0.00 0.00 57.85 55.98 1iur n ARG 82 Cb 0.53 0.51 -0.04 0.00 -1.02 0.00 0.00 32.46 32.44 1iur n ARG 82 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1iur n ALA 83 N -2.50 -3.37 -3.02 7.54 0.00 -1.26 -5.01 120.51 112.89 1iur n ALA 83 Ca -0.04 1.90 -0.33 0.00 0.00 0.00 0.00 53.44 54.97 1iur n ALA 83 Cb 0.15 -3.80 -0.13 0.00 0.00 0.00 0.00 19.45 15.67 1iur n ALA 83 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 1iur s SER 84 N -0.59 4.44 0.39 0.00 0.01 -1.26 -5.12 113.70 111.57 1iur s SER 84 Ca -0.22 -0.22 0.05 0.00 1.31 0.00 0.00 55.95 56.88 1iur s SER 84 Cb 0.01 -1.71 -0.00 0.00 0.21 0.00 0.00 66.02 64.54 1iur s SER 84 CO 0.58 0.17 0.54 -0.13 0.41 0.00 0.00 173.24 174.81 1iur s ARG 85 N 0.37 3.02 -0.28 12.44 0.52 -1.26 -5.12 118.95 128.63 1iur s ARG 85 Ca -0.07 -0.94 -0.19 0.00 -0.52 0.00 0.00 55.73 54.01 1iur s ARG 85 Cb -0.15 -2.74 0.11 0.00 0.52 0.00 0.00 34.95 32.69 1iur s ARG 85 CO 0.04 -0.11 0.88 -0.98 0.02 0.00 0.00 175.30 175.15 1iur s ARG 86 N -4.31 0.55 0.00 3.54 1.04 -1.26 -5.06 118.95 113.44 1iur s ARG 86 Ca 0.48 0.85 0.00 0.00 -1.04 0.00 0.00 55.73 56.02 1iur s ARG 86 Cb -0.10 0.17 0.00 0.00 -2.04 0.00 0.00 34.95 32.98 1iur s ARG 86 CO 0.33 -0.10 0.00 -2.37 -0.04 0.00 0.00 175.30 173.12 1iur n THR 87 N 3.46 0.00 1.01 4.99 5.66 -1.26 -5.37 114.28 122.77 1iur n THR 87 Ca -0.17 0.00 0.12 0.00 -3.05 0.00 0.00 64.05 60.95 1iur n THR 87 Cb 0.57 -0.36 0.11 0.00 -1.55 0.00 0.00 70.33 69.10 1iur n THR 87 CO 0.00 0.00 0.00 0.49 -3.05 0.00 0.00 175.07 172.51