#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 1.60 -0.08 2.03 3.76 -1.26 -5.01 115.29 116.33 1iur s HIS 2 Ca 0.00 -0.64 -0.06 0.00 -0.15 0.00 0.00 55.06 54.21 1iur s HIS 2 Cb 0.00 -0.78 0.02 0.00 1.11 0.00 0.00 32.58 32.94 1iur s HIS 2 CO 0.00 0.26 0.12 0.72 -0.85 0.00 0.00 174.74 174.99 1iur n HIS 3 N -0.34 -4.47 -0.10 1.40 8.25 -1.26 -4.98 115.22 113.71 1iur n HIS 3 Ca -0.08 2.63 -0.11 0.00 -0.26 0.00 0.00 57.72 59.90 1iur n HIS 3 Cb 0.61 -3.80 -0.15 0.00 1.12 0.00 0.00 29.99 27.77 1iur n HIS 3 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 1iur n HIS 4 N 1.69 0.00 -3.39 4.41 -0.00 -1.26 -5.00 115.22 111.67 1iur n HIS 4 Ca -0.20 0.00 -0.05 0.00 -0.00 0.00 0.00 57.72 57.47 1iur n HIS 4 Cb 0.31 -0.98 0.01 0.00 -0.00 0.00 0.00 29.99 29.32 1iur n HIS 4 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 1iur n HIS 5 N -2.84 -1.82 -1.47 4.41 8.25 -1.26 -5.01 115.22 115.49 1iur n HIS 5 Ca -0.35 -0.51 -0.50 0.00 -0.26 0.00 0.00 57.72 56.10 1iur n HIS 5 Cb 1.12 -0.11 -0.07 0.00 1.12 0.00 0.00 29.99 32.05 1iur n HIS 5 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 1iur n HIS 6 N -0.96 1.66 -1.68 4.41 -0.00 -1.26 -4.84 115.22 112.55 1iur n HIS 6 Ca 0.01 0.25 -0.46 0.00 0.46 0.00 0.00 57.72 57.98 1iur n HIS 6 Cb 0.14 -2.55 -0.04 0.00 -0.12 0.00 0.00 29.99 27.42 1iur n HIS 6 CO 0.00 0.00 0.00 -2.39 0.46 0.00 0.00 176.34 174.41 1iur n HIS 7 N 9.77 2.35 -3.52 1.57 1.44 -1.26 -4.97 115.22 120.59 1iur n HIS 7 Ca 0.39 0.19 -0.17 0.00 -2.01 0.00 0.00 57.72 56.12 1iur n HIS 7 Cb 0.24 -2.58 -0.06 0.00 0.12 0.00 0.00 29.99 27.71 1iur n HIS 7 CO 0.00 0.00 0.00 -0.48 -2.81 0.00 0.00 176.34 173.05 1iur s LEU 8 N 1.41 -0.62 -0.54 2.39 0.05 -1.26 -5.12 118.68 114.98 1iur s LEU 8 Ca 0.80 0.66 -0.02 0.00 0.05 0.00 0.00 54.13 55.63 1iur s LEU 8 Cb -0.65 2.46 0.14 0.00 -2.05 0.00 0.00 46.19 46.09 1iur s LEU 8 CO 0.39 -0.59 0.34 0.68 -0.55 0.00 0.00 176.35 176.62 1iur s VAL 9 N -1.25 3.41 0.11 1.48 -7.23 -1.26 -4.98 120.40 110.68 1iur s VAL 9 Ca -0.10 -2.72 -0.29 0.00 -1.81 0.00 0.00 61.98 57.06 1iur s VAL 9 Cb -0.00 -3.27 -0.09 0.00 0.56 0.00 0.00 36.38 33.58 1iur s VAL 9 CO 0.08 -0.80 1.60 -0.65 -0.31 0.00 0.00 175.10 175.02 1iur h PRO 10 N 7.28 -0.57 -5.02 4.82 0.11 -2.02 -3.48 132.00 133.12 1iur h PRO 10 Ca -0.06 0.04 0.00 0.00 0.11 0.00 0.00 66.00 66.10 1iur h PRO 10 Cb 0.97 0.13 -0.04 0.00 0.11 0.00 0.00 31.00 32.18 1iur h PRO 10 CO 0.70 -0.38 -1.14 0.54 -0.21 0.00 0.00 178.00 177.51 1iur n ARG 11 N -5.44 -3.72 0.00 1.05 5.12 -1.26 -4.31 116.66 108.10 1iur n ARG 11 Ca -0.07 2.92 0.00 0.00 -1.93 0.00 0.00 57.85 58.78 1iur n ARG 11 Cb 0.36 -5.18 0.00 0.00 -1.16 0.00 0.00 32.46 26.48 1iur n ARG 11 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1iur n GLY 12 N 0.96 3.02 3.53 -0.13 0.00 -1.26 -4.68 105.19 106.63 1iur n GLY 12 Ca -0.12 -0.83 -0.23 0.00 0.00 0.00 0.00 46.02 44.84 1iur n GLY 12 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1iur n SER 13 N 1.45 -6.19 -0.00 1.61 2.88 -1.26 -4.91 113.62 107.19 1iur n SER 13 Ca 0.00 -0.52 -0.04 0.00 -1.33 0.00 0.00 58.87 56.98 1iur n SER 13 Cb 0.00 -4.90 -0.01 0.00 -0.75 0.00 0.00 64.21 58.55 1iur n SER 13 CO 0.00 0.00 0.00 -0.38 -1.23 0.00 0.00 175.04 173.43 1iur n ILE 14 N -4.92 0.81 0.10 2.46 2.08 -1.26 -4.37 119.36 114.25 1iur n ILE 14 Ca 0.00 0.14 0.04 0.00 0.56 0.00 0.00 62.75 63.49 1iur n ILE 14 Cb 0.56 -1.66 0.44 0.00 -0.75 0.00 0.00 39.64 38.23 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 -0.20 0.29 -0.44 1.39 -0.00 -1.91 -1.96 115.31 112.48 1iur h LEU 15 Ca -0.07 -0.03 -0.18 0.00 -0.00 0.00 0.00 57.88 57.60 1iur h LEU 15 Cb 0.66 -0.07 -0.01 0.00 -0.00 0.00 0.00 40.66 41.23 1iur h LEU 15 CO -0.04 0.31 -0.76 0.07 -0.00 0.00 0.00 178.44 178.02 1iur h LYS 16 N 0.32 0.23 -0.07 1.13 2.10 -1.94 -2.90 116.57 115.43 1iur h LYS 16 Ca 0.08 -0.21 -0.12 0.00 -2.00 0.00 0.00 60.65 58.40 1iur h LYS 16 Cb 0.16 0.05 -0.01 0.00 -0.90 0.00 0.00 32.23 31.52 1iur h LYS 16 CO -0.00 0.88 -0.51 1.49 -2.00 0.00 0.00 179.45 179.31 1iur h GLU 17 N 0.15 0.18 0.00 0.07 4.81 -1.58 -2.94 114.58 115.27 1iur h GLU 17 Ca -0.03 -0.10 -0.13 0.00 -0.13 0.00 0.00 59.36 58.96 1iur h GLU 17 Cb 1.33 0.01 -0.02 0.00 0.63 0.00 0.00 28.75 30.70 1iur h GLU 17 CO 0.12 0.65 -0.64 0.28 -0.73 0.00 0.00 179.01 178.69 1iur h VAL 18 N 0.14 1.31 0.00 0.32 2.07 -1.36 -2.50 116.25 116.23 1iur h VAL 18 Ca 0.00 -2.31 -0.07 0.00 0.82 0.00 0.00 66.70 65.15 1iur h VAL 18 Cb 0.96 2.30 -0.01 0.00 -1.52 0.00 0.00 31.29 33.01 1iur h VAL 18 CO 0.08 0.63 -0.32 0.74 0.02 0.00 0.00 177.57 178.71 1iur h THR 19 N 0.00 0.84 0.04 2.57 2.02 -1.33 -1.54 112.91 115.51 1iur h THR 19 Ca -0.01 -1.32 -0.21 0.00 0.77 0.00 0.00 66.41 65.64 1iur h THR 19 Cb 1.24 1.81 -0.02 0.00 -1.74 0.00 0.00 68.15 69.45 1iur h THR 19 CO 0.08 0.32 -1.12 -1.28 0.37 0.00 0.00 175.52 173.89 1iur h SER 20 N 0.00 0.14 0.40 4.18 0.87 -1.47 -3.18 113.55 114.48 1iur h SER 20 Ca -0.00 -0.73 -0.04 0.00 -1.23 0.00 0.00 61.79 59.79 1iur h SER 20 Cb 0.78 -0.05 -0.01 0.00 -0.44 0.00 0.00 62.40 62.69 1iur h SER 20 CO 0.04 1.46 -0.20 1.62 -0.53 0.00 0.00 176.83 179.23 1iur h VAL 21 N -0.73 0.80 0.07 2.23 3.04 -1.49 -1.40 116.25 118.77 1iur h VAL 21 Ca -0.28 -0.77 -0.28 0.00 -1.01 0.00 0.00 66.70 64.36 1iur h VAL 21 Cb 1.43 1.46 0.03 0.00 -2.01 0.00 0.00 31.29 32.20 1iur h VAL 21 CO -0.07 0.19 -1.14 1.62 -1.01 0.00 0.00 177.57 177.16 1iur h VAL 22 N 0.00 1.29 0.00 1.51 3.04 -1.42 -3.07 116.25 117.59 1iur h VAL 22 Ca -0.00 -2.35 -0.11 0.00 -1.01 0.00 0.00 66.70 63.22 1iur h VAL 22 Cb 0.45 2.57 -0.02 0.00 -2.01 0.00 0.00 31.29 32.28 1iur h VAL 22 CO 0.03 0.72 -0.52 1.05 -1.01 0.00 0.00 177.57 177.84 1iur h GLU 23 N 0.31 0.00 0.00 4.17 4.11 -1.49 -3.08 114.58 118.60 1iur h GLU 23 Ca -0.16 0.00 -0.11 0.00 0.07 0.00 0.00 59.36 59.16 1iur h GLU 23 Cb 1.80 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 31.04 1iur h GLU 23 CO 0.22 0.52 -0.52 1.96 0.07 0.00 0.00 179.01 181.25 1iur h GLN 24 N 0.00 0.00 -0.06 1.06 1.08 -1.31 -3.18 115.11 112.69 1iur h GLN 24 Ca -0.01 0.00 -0.25 0.00 -1.45 0.00 0.00 58.65 56.95 1iur h GLN 24 Cb 1.14 0.00 0.02 0.00 -0.05 0.00 0.00 27.48 28.59 1iur h GLN 24 CO 0.07 0.52 -0.93 0.00 -0.95 0.00 0.00 178.83 177.54 1iur h ALA 25 N 1.48 0.22 -0.44 3.87 0.00 -1.45 -3.17 119.26 119.76 1iur h ALA 25 Ca -0.01 -0.66 0.13 0.00 0.00 0.00 0.00 54.91 54.37 1iur h ALA 25 Cb 1.04 0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.84 1iur h ALA 25 CO 0.07 0.69 0.40 2.35 0.00 0.00 0.00 179.25 182.76 1iur h TRP 26 N 0.45 0.00 0.00 0.00 2.91 -1.52 0.18 115.95 117.97 1iur h TRP 26 Ca -0.10 0.00 -0.01 0.00 1.13 0.00 0.00 58.89 59.91 1iur h TRP 26 Cb 1.58 0.00 -0.00 0.00 -0.51 0.00 0.00 29.16 30.22 1iur h TRP 26 CO 0.09 0.00 -0.04 0.87 -1.03 0.00 0.00 178.44 178.33 1iur h LYS 27 N 0.00 0.00 -6.96 2.65 1.57 -1.63 -3.42 116.57 108.78 1iur h LYS 27 Ca 0.21 0.00 -0.48 0.00 -1.87 0.00 0.00 60.65 58.50 1iur h LYS 27 Cb 1.01 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.32 1iur h LYS 27 CO -0.00 0.04 0.21 -0.51 -0.57 0.00 0.00 179.45 178.62 1iur s LEU 28 N -8.46 3.80 0.00 2.94 1.43 0.64 -5.04 118.68 113.99 1iur s LEU 28 Ca -0.05 1.33 0.00 0.00 -1.03 0.00 0.00 54.13 54.38 1iur s LEU 28 Cb 0.16 -4.22 0.00 0.00 0.03 0.00 0.00 46.19 42.16 1iur s LEU 28 CO 0.63 -0.44 0.78 -0.81 0.23 0.00 0.00 176.35 176.75 1iur n PRO 29 N -1.24 0.00 0.00 1.29 -0.04 -1.26 -4.68 135.00 129.07 1iur n PRO 29 Ca 0.04 0.35 0.00 0.00 -0.04 0.00 0.00 63.50 63.85 1iur n PRO 29 Cb 0.54 -1.28 0.00 0.00 -0.04 0.00 0.00 33.50 32.72 1iur n PRO 29 CO 0.00 0.00 0.00 -0.85 -0.04 0.00 0.00 175.50 174.61 1iur n GLU 30 N -1.45 0.00 0.07 0.54 0.28 -1.26 -4.82 120.64 114.00 1iur n GLU 30 Ca 0.00 0.00 -0.08 0.00 -0.16 0.00 0.00 57.16 56.92 1iur n GLU 30 Cb 0.00 -0.01 -0.05 0.00 1.43 0.00 0.00 31.44 32.82 1iur n GLU 30 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 177.13 177.74 1iur h SER 31 N 0.00 -0.73 1.50 -1.84 0.02 -2.00 0.03 113.55 110.53 1iur h SER 31 Ca 0.00 0.07 0.00 0.00 -0.84 0.00 0.00 61.79 61.02 1iur h SER 31 Cb 0.00 0.26 0.00 0.00 0.14 0.00 0.00 62.40 62.80 1iur h SER 31 CO 0.00 -0.27 0.00 -0.33 -1.14 0.00 0.00 176.83 175.09 1iur h GLU 32 N -0.37 0.00 0.61 3.45 5.08 -1.94 -3.26 114.58 118.15 1iur h GLU 32 Ca -0.01 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.32 1iur h GLU 32 Cb 0.36 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.62 1iur h GLU 32 CO -0.12 0.00 -0.29 -0.09 -1.00 0.00 0.00 179.01 177.51 1iur h ARG 33 N 0.00 -0.79 -0.08 2.33 2.43 -1.69 -3.08 114.38 113.49 1iur h ARG 33 Ca 0.00 0.05 0.02 0.00 -0.81 0.00 0.00 59.98 59.25 1iur h ARG 33 Cb 0.75 0.18 -0.00 0.00 -0.42 0.00 0.00 29.97 30.48 1iur h ARG 33 CO 0.00 -0.49 0.11 0.87 -1.51 0.00 0.00 179.97 178.95 1iur h LYS 34 N -1.16 0.00 -0.76 0.20 6.56 -1.10 -1.68 116.57 118.63 1iur h LYS 34 Ca -0.08 0.00 0.06 0.00 -1.06 0.00 0.00 60.65 59.57 1iur h LYS 34 Cb 0.66 0.00 -0.05 0.00 -0.57 0.00 0.00 32.23 32.27 1iur h LYS 34 CO 0.14 0.00 0.50 0.87 -2.06 0.00 0.00 179.45 178.90 1iur h LYS 35 N 0.00 0.81 0.03 3.15 1.79 -1.57 0.78 116.57 121.55 1iur h LYS 35 Ca 0.04 -0.05 -0.23 0.00 -2.18 0.00 0.00 60.65 58.23 1iur h LYS 35 Cb 0.26 -0.18 0.02 0.00 -1.58 0.00 0.00 32.23 30.74 1iur h LYS 35 CO -0.00 0.54 -0.91 0.82 -1.08 0.00 0.00 179.45 178.82 1iur h ILE 36 N 0.83 1.35 0.00 1.86 5.03 -1.37 -3.05 117.51 122.16 1iur h ILE 36 Ca 0.32 -2.25 -0.12 0.00 -0.12 0.00 0.00 64.86 62.70 1iur h ILE 36 Cb 0.21 2.58 -0.02 0.00 -3.03 0.00 0.00 36.82 36.56 1iur h ILE 36 CO -0.11 0.67 -0.56 0.40 -0.68 0.00 0.00 178.15 177.87 1iur h ILE 37 N 0.14 1.28 0.00 -0.67 5.03 -1.43 -2.81 117.51 119.04 1iur h ILE 37 Ca -0.12 -2.02 -0.09 0.00 -0.12 0.00 0.00 64.86 62.50 1iur h ILE 37 Cb 1.60 2.13 -0.01 0.00 -3.03 0.00 0.00 36.82 37.50 1iur h ILE 37 CO 0.18 0.55 -0.45 -0.09 -0.68 0.00 0.00 178.15 177.66 1iur h ARG 38 N 0.00 0.00 0.04 2.37 9.65 0.51 -1.92 114.38 125.03 1iur h ARG 38 Ca -0.01 0.00 -0.00 0.00 -1.10 0.00 0.00 59.98 58.87 1iur h ARG 38 Cb 1.08 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 29.66 1iur h ARG 38 CO 0.07 0.45 -0.02 -0.09 2.80 0.00 0.00 179.97 183.18 1iur h ARG 39 N 0.00 -0.05 -0.61 0.20 2.43 -1.41 -2.54 114.38 112.40 1iur h ARG 39 Ca -0.00 0.00 0.05 0.00 -0.81 0.00 0.00 59.98 59.21 1iur h ARG 39 Cb 0.86 0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 30.39 1iur h ARG 39 CO 0.06 0.44 0.40 -0.07 -1.51 0.00 0.00 179.97 179.29 1iur h LEU 40 N -0.97 0.57 -0.38 3.80 -0.00 -1.56 -1.03 115.31 115.74 1iur h LEU 40 Ca -0.01 -0.00 -0.18 0.00 -0.00 0.00 0.00 57.88 57.69 1iur h LEU 40 Cb 0.52 -0.13 -0.00 0.00 -0.00 0.00 0.00 40.66 41.05 1iur h LEU 40 CO 0.01 0.38 -0.64 0.22 -0.00 0.00 0.00 178.44 178.41 1iur h TYR 41 N 0.66 0.80 -0.92 1.13 5.03 -1.45 -2.23 116.97 119.99 1iur h TYR 41 Ca 0.25 -0.32 -0.49 0.00 2.58 0.00 0.00 58.73 60.76 1iur h TYR 41 Cb 0.17 -0.14 -0.28 0.00 1.55 0.00 0.00 36.73 38.03 1iur h TYR 41 CO -0.00 1.09 0.62 1.28 -1.32 0.00 0.00 178.16 179.83 1iur n LEU 42 N -3.93 6.51 0.00 2.82 4.77 -0.69 -4.26 117.00 122.22 1iur n LEU 42 Ca -0.05 -3.48 0.00 0.00 -0.03 0.00 0.00 56.01 52.45 1iur n LEU 42 Cb 0.66 -0.82 0.00 0.00 -2.33 0.00 0.00 43.42 40.93 1iur n LEU 42 CO 0.49 1.04 -0.11 1.17 -1.33 0.00 0.00 177.39 178.64 1iur n LYS 43 N -0.99 0.00 -1.11 3.23 0.00 -0.48 -4.84 118.16 113.97 1iur n LYS 43 Ca 0.55 0.00 -0.26 0.00 0.00 0.00 0.00 58.31 58.60 1iur n LYS 43 Cb 1.51 -0.47 0.08 0.00 0.00 0.00 0.00 35.03 36.14 1iur n LYS 43 CO 0.00 0.00 0.00 0.91 0.00 0.00 0.00 177.40 178.31 1iur n TRP 44 N -1.97 2.49 -3.08 5.64 7.02 -0.85 -4.93 117.44 121.77 1iur n TRP 44 Ca 0.00 -2.40 -0.41 0.00 -1.02 0.00 0.00 57.50 53.67 1iur n TRP 44 Cb 0.11 -1.16 -0.06 0.00 -2.42 0.00 0.00 31.31 27.78 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 -2.90 3.25 0.41 -5.99 2.46 -1.26 -4.75 115.29 106.51 1iur s HIS 45 Ca 0.49 0.74 0.14 0.00 0.47 0.00 0.00 55.06 56.90 1iur s HIS 45 Cb 0.39 -2.96 0.99 0.00 -0.13 0.00 0.00 32.58 30.87 1iur s HIS 45 CO 0.01 -0.42 1.92 -1.35 -2.47 0.00 0.00 174.74 172.43 1iur h PRO 46 N 8.03 0.47 -0.73 2.88 0.11 -1.91 -0.88 132.00 139.97 1iur h PRO 46 Ca -0.26 -0.03 0.14 0.00 0.11 0.00 0.00 66.00 65.96 1iur h PRO 46 Cb 1.12 -0.11 -0.05 0.00 0.11 0.00 0.00 31.00 32.07 1iur h PRO 46 CO 0.80 0.31 0.49 -0.44 -0.21 0.00 0.00 178.00 178.95 1iur h ASP 47 N 0.48 0.40 -1.55 -2.05 5.19 -1.94 -1.45 116.42 115.50 1iur h ASP 47 Ca 0.37 0.02 -0.69 0.00 -0.62 0.00 0.00 57.03 56.11 1iur h ASP 47 Cb 0.75 -0.06 -0.32 0.00 0.18 0.00 0.00 39.33 39.88 1iur h ASP 47 CO -0.13 0.21 0.48 0.29 -3.12 0.00 0.00 179.24 176.98 1iur n LYS 48 N -4.48 2.96 -3.79 3.56 4.76 -0.34 -4.95 118.16 115.89 1iur n LYS 48 Ca 0.13 -3.73 -0.13 0.00 -2.87 0.00 0.00 58.31 51.72 1iur n LYS 48 Cb 0.49 -2.27 -0.14 0.00 -1.84 0.00 0.00 35.03 31.27 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 -1.99 -0.11 -0.02 4.39 0.01 -0.55 -4.89 114.94 111.79 1iur s ASN 49 Ca 0.54 0.25 -0.20 0.00 -0.71 0.00 0.00 52.86 52.74 1iur s ASN 49 Cb 0.45 0.20 -0.28 0.00 0.41 0.00 0.00 41.25 42.03 1iur s ASN 49 CO -0.23 -0.09 1.00 1.55 -1.51 0.00 0.00 177.10 177.81 1iur h PRO 50 N 6.62 0.37 -0.34 -0.60 0.13 -1.92 -3.40 132.00 132.87 1iur h PRO 50 Ca -0.34 -0.51 -0.25 0.00 -0.87 0.00 0.00 66.00 64.03 1iur h PRO 50 Cb 1.17 0.17 -0.38 0.00 0.13 0.00 0.00 31.00 32.09 1iur h PRO 50 CO 0.43 1.19 -1.03 -0.85 -0.23 0.00 0.00 178.00 177.52 1iur n GLU 51 N -4.14 1.51 -0.60 0.86 0.28 -1.26 -4.82 120.64 112.47 1iur n GLU 51 Ca -0.12 -3.20 0.04 0.00 -0.16 0.00 0.00 57.16 53.72 1iur n GLU 51 Cb 0.77 -1.28 0.20 0.00 1.43 0.00 0.00 31.44 32.56 1iur n GLU 51 CO 0.00 0.00 0.00 -1.71 -0.16 0.00 0.00 177.13 175.26 1iur n ASN 52 N -0.36 2.04 0.23 -1.84 5.15 -1.26 -4.70 115.26 114.52 1iur n ASN 52 Ca 0.12 -3.77 0.09 0.00 -0.60 0.00 0.00 54.58 50.42 1iur n ASN 52 Cb 0.90 -0.55 0.58 0.00 -0.53 0.00 0.00 39.78 40.18 1iur n ASN 52 CO 0.00 0.00 0.00 1.12 1.40 0.00 0.00 177.26 179.78 1iur h HIS 53 N 0.92 0.00 0.00 1.20 2.07 -1.87 -0.06 115.15 117.42 1iur h HIS 53 Ca 0.06 0.00 -0.21 0.00 -2.85 0.00 0.00 60.37 57.37 1iur h HIS 53 Cb 1.19 0.00 -0.04 0.00 2.57 0.00 0.00 27.41 31.13 1iur h HIS 53 CO 0.75 0.20 -1.79 -3.47 -3.07 0.00 0.00 177.93 170.55 1iur n ASP 54 N -3.79 2.47 0.14 3.10 -0.08 -1.26 -3.88 116.55 113.25 1iur n ASP 54 Ca -0.02 -0.03 -0.00 0.00 -1.51 0.00 0.00 54.79 53.23 1iur n ASP 54 Cb 0.30 0.38 0.25 0.00 2.34 0.00 0.00 41.12 44.40 1iur n ASP 54 CO 0.00 0.00 0.00 0.40 0.12 0.00 0.00 177.20 177.72 1iur h ILE 55 N 0.00 1.34 0.17 5.18 2.04 -1.83 -2.60 117.51 121.81 1iur h ILE 55 Ca -0.31 -1.64 -0.34 0.00 1.00 0.00 0.00 64.86 63.57 1iur h ILE 55 Cb 1.62 1.84 0.00 0.00 -0.74 0.00 0.00 36.82 39.55 1iur h ILE 55 CO -0.01 0.48 -1.69 0.00 0.00 0.00 0.00 178.15 176.92 1iur h ALA 56 N 1.45 0.19 -0.36 1.87 0.00 -1.23 -3.29 119.26 117.89 1iur h ALA 56 Ca 0.00 -1.14 -0.00 0.00 0.00 0.00 0.00 54.91 53.77 1iur h ALA 56 Cb 0.86 0.41 -0.02 0.00 0.00 0.00 0.00 17.79 19.04 1iur h ALA 56 CO 0.07 1.06 0.21 -0.97 0.00 0.00 0.00 179.25 179.61 1iur h ASN 57 N 0.10 0.42 -0.28 0.00 -1.24 -1.66 0.16 115.58 113.08 1iur h ASN 57 Ca -0.32 -0.02 -0.06 0.00 0.71 0.00 0.00 56.30 56.61 1iur h ASN 57 Cb 2.08 -0.11 -0.01 0.00 0.73 0.00 0.00 38.32 41.01 1iur h ASN 57 CO 0.17 0.33 -0.07 -0.08 -1.29 0.00 0.00 177.43 176.49 1iur h GLU 58 N 0.49 0.55 -0.01 6.67 4.81 -1.58 -2.58 114.58 122.94 1iur h GLU 58 Ca 0.13 -0.21 -0.14 0.00 -0.13 0.00 0.00 59.36 59.00 1iur h GLU 58 Cb -0.01 -0.03 -0.02 0.00 0.63 0.00 0.00 28.75 29.32 1iur h GLU 58 CO -0.02 0.76 -0.67 0.28 -0.73 0.00 0.00 179.01 178.62 1iur h VAL 59 N 0.31 1.47 -0.13 0.32 2.07 -1.50 -3.07 116.25 115.72 1iur h VAL 59 Ca 0.07 -2.27 -0.07 0.00 0.82 0.00 0.00 66.70 65.25 1iur h VAL 59 Cb 0.56 2.22 -0.01 0.00 -1.52 0.00 0.00 31.29 32.54 1iur h VAL 59 CO 0.03 0.65 -0.23 0.15 0.02 0.00 0.00 177.57 178.19 1iur h PHE 60 N 0.03 0.24 0.53 1.57 3.04 -0.61 -0.45 116.94 121.28 1iur h PHE 60 Ca -0.01 -0.04 -0.03 0.00 3.98 0.00 0.00 57.97 61.88 1iur h PHE 60 Cb 1.19 -0.06 0.01 0.00 2.56 0.00 0.00 35.95 39.65 1iur h PHE 60 CO 0.00 0.44 -0.25 0.87 -2.02 0.00 0.00 178.31 177.35 1iur h LYS 61 N 0.20 -0.68 -0.02 1.11 1.57 -1.36 -1.03 116.57 116.36 1iur h LYS 61 Ca 0.03 0.05 -0.00 0.00 -1.87 0.00 0.00 60.65 58.86 1iur h LYS 61 Cb 0.52 0.15 -0.00 0.00 0.08 0.00 0.00 32.23 32.98 1iur h LYS 61 CO 0.04 -0.45 -0.01 1.25 -0.57 0.00 0.00 179.45 179.70 1iur h HIS 62 N -1.06 0.03 -0.25 -1.35 2.76 -1.57 0.63 115.15 114.33 1iur h HIS 62 Ca -0.07 0.00 -0.12 0.00 -2.20 0.00 0.00 60.37 57.98 1iur h HIS 62 Cb 0.54 -0.01 -0.00 0.00 1.55 0.00 0.00 27.41 29.49 1iur h HIS 62 CO 0.02 0.04 -0.32 1.25 -1.30 0.00 0.00 177.93 177.62 1iur h LEU 63 N 0.03 0.72 0.13 0.26 5.85 -1.08 -2.41 115.31 118.81 1iur h LEU 63 Ca 0.01 -0.50 -0.18 0.00 0.84 0.00 0.00 57.88 58.05 1iur h LEU 63 Cb 0.04 -0.20 0.02 0.00 0.37 0.00 0.00 40.66 40.88 1iur h LEU 63 CO 0.00 1.07 -0.81 1.56 -0.34 0.00 0.00 178.44 179.93 1iur h GLN 64 N 0.38 0.28 -0.26 1.25 4.20 -0.58 -3.26 115.11 117.12 1iur h GLN 64 Ca 0.03 -0.48 0.08 0.00 0.06 0.00 0.00 58.65 58.34 1iur h GLN 64 Cb 0.90 0.18 -0.01 0.00 0.30 0.00 0.00 27.48 28.84 1iur h GLN 64 CO 0.08 1.23 0.19 -0.97 -0.67 0.00 0.00 178.83 178.69 1iur h ASN 65 N -0.40 0.00 0.97 1.46 -1.24 0.16 0.51 115.58 117.03 1iur h ASN 65 Ca -0.14 0.00 -0.09 0.00 0.71 0.00 0.00 56.30 56.77 1iur h ASN 65 Cb 1.62 0.00 -0.01 0.00 0.73 0.00 0.00 38.32 40.65 1iur h ASN 65 CO 0.14 0.00 -0.45 -0.33 -1.29 0.00 0.00 177.43 175.50 1iur h GLU 66 N 0.00 0.00 0.17 6.67 5.08 -1.50 -2.98 114.58 122.02 1iur h GLU 66 Ca 0.12 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.48 1iur h GLU 66 Cb 0.50 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.76 1iur h GLU 66 CO -0.00 0.45 -0.08 0.82 -1.00 0.00 0.00 179.01 179.20 1iur h ILE 67 N 0.00 0.00 -0.49 3.13 1.08 -0.93 -1.75 117.51 118.55 1iur h ILE 67 Ca -0.00 -0.02 0.12 0.00 -0.39 0.00 0.00 64.86 64.57 1iur h ILE 67 Cb 1.05 0.00 -0.02 0.00 -3.07 0.00 0.00 36.82 34.78 1iur h ILE 67 CO 0.06 0.00 0.35 -0.55 -0.69 0.00 0.00 178.15 177.31 1iur h ASN 68 N -0.25 0.09 -0.16 1.72 -1.07 -1.68 0.82 115.58 115.06 1iur h ASN 68 Ca -0.02 0.00 -0.00 0.00 0.07 0.00 0.00 56.30 56.35 1iur h ASN 68 Cb 0.18 -0.02 -0.01 0.00 -2.07 0.00 0.00 38.32 36.40 1iur h ASN 68 CO 0.04 0.05 0.09 -0.09 0.07 0.00 0.00 177.43 177.59 1iur h ARG 69 N 0.10 0.23 0.08 4.14 2.43 -1.43 -0.83 114.38 119.09 1iur h ARG 69 Ca 0.23 -0.03 -0.19 0.00 -0.81 0.00 0.00 59.98 59.18 1iur h ARG 69 Cb 0.79 -0.04 -0.00 0.00 -0.42 0.00 0.00 29.97 30.29 1iur h ARG 69 CO -0.02 0.24 -0.97 -0.07 -1.51 0.00 0.00 179.97 177.64 1iur h LEU 70 N 0.16 0.27 -2.13 3.80 3.38 -0.35 -2.87 115.31 117.56 1iur h LEU 70 Ca 0.06 -0.85 0.08 0.00 0.09 0.00 0.00 57.88 57.25 1iur h LEU 70 Cb 0.08 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.73 1iur h LEU 70 CO -0.01 1.42 0.28 -0.08 0.09 0.00 0.00 178.44 180.15 1iur h GLU 71 N -0.56 0.00 0.00 1.13 4.22 0.56 0.84 114.58 120.77 1iur h GLU 71 Ca -0.21 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.23 1iur h GLU 71 Cb 1.51 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.76 1iur h GLU 71 CO 0.03 0.00 -0.19 -0.22 -2.18 0.00 0.00 179.01 176.45 1iur h LYS 72 N 0.00 0.00 -0.07 1.92 3.11 -1.24 -3.35 116.57 116.93 1iur h LYS 72 Ca 0.13 0.00 0.02 0.00 -2.81 0.00 0.00 60.65 57.99 1iur h LYS 72 Cb 0.69 0.00 -0.00 0.00 -1.00 0.00 0.00 32.23 31.92 1iur h LYS 72 CO -0.00 0.00 0.06 1.96 -2.81 0.00 0.00 179.45 178.66 1iur h GLN 73 N -0.60 0.00 -1.34 1.90 4.20 -1.38 -1.92 115.11 115.97 1iur h GLN 73 Ca 0.00 0.00 -0.54 0.00 0.06 0.00 0.00 58.65 58.17 1iur h GLN 73 Cb 0.19 0.00 -0.22 0.00 0.30 0.00 0.00 27.48 27.75 1iur h GLN 73 CO 0.00 0.00 0.69 0.00 -0.67 0.00 0.00 178.83 178.85 1iur n ALA 74 N -2.47 5.91 0.00 3.87 0.00 0.29 -4.03 120.51 124.07 1iur n ALA 74 Ca -0.01 -2.81 0.00 0.00 0.00 0.00 0.00 53.44 50.62 1iur n ALA 74 Cb 0.17 -1.67 0.00 0.00 0.00 0.00 0.00 19.45 17.95 1iur n ALA 74 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1iur n PHE 75 N -0.29 0.00 0.01 0.00 7.35 -0.72 -4.85 117.46 118.95 1iur n PHE 75 Ca 0.49 0.00 -0.07 0.00 -0.76 0.00 0.00 57.45 57.11 1iur n PHE 75 Cb 0.59 0.33 0.12 0.00 0.35 0.00 0.00 39.48 40.87 1iur n PHE 75 CO 0.00 0.00 0.00 -0.07 -0.76 0.00 0.00 176.76 175.93 1iur h LEU 76 N 0.00 0.55 0.00 -2.13 4.07 -1.72 -3.47 115.31 112.61 1iur h LEU 76 Ca 0.00 -0.25 0.00 0.00 0.08 0.00 0.00 57.88 57.71 1iur h LEU 76 Cb 0.04 -0.15 0.00 0.00 1.08 0.00 0.00 40.66 41.63 1iur h LEU 76 CO 0.00 0.90 0.00 -0.67 -1.08 0.00 0.00 178.44 177.59 1iur n ASP 77 N -4.02 0.00 -4.61 -0.43 -0.08 -1.26 -5.18 116.55 100.97 1iur n ASP 77 Ca -0.02 -0.47 -0.19 0.00 -1.51 0.00 0.00 54.79 52.61 1iur n ASP 77 Cb 0.52 0.00 0.07 0.00 2.34 0.00 0.00 41.12 44.05 1iur n ASP 77 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1iur n GLN 78 N 0.00 0.45 0.00 -0.67 1.13 -1.26 -4.62 117.38 112.42 1iur n GLN 78 Ca 0.00 -2.78 0.00 0.00 -1.94 0.00 0.00 57.00 52.28 1iur n GLN 78 Cb 0.00 -0.33 0.00 0.00 0.11 0.00 0.00 30.24 30.02 1iur n GLN 78 CO 0.00 0.00 0.00 0.27 -1.44 0.00 0.00 177.06 175.89 1iur n ASN 79 N -2.52 0.00 -4.88 1.08 6.94 -1.26 -4.93 115.26 109.69 1iur n ASN 79 Ca 0.15 0.00 -0.36 0.00 -0.02 0.00 0.00 54.58 54.35 1iur n ASN 79 Cb 0.55 0.28 -0.06 0.00 -2.36 0.00 0.00 39.78 38.19 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 -1.68 3.84 0.08 -2.53 0.00 -1.26 -5.07 121.76 115.15 1iur s ALA 80 Ca 0.00 -0.56 -0.14 0.00 0.00 0.00 0.00 51.96 51.26 1iur s ALA 80 Cb 0.00 -2.07 0.05 0.00 0.00 0.00 0.00 23.12 21.10 1iur s ALA 80 CO 0.00 0.62 0.68 -0.40 0.00 0.00 0.00 175.76 176.66 1iur n ASP 81 N 1.53 -1.00 0.14 0.00 5.75 -1.26 -5.01 116.55 116.70 1iur n ASP 81 Ca -0.15 -1.46 0.06 0.00 -0.01 0.00 0.00 54.79 53.23 1iur n ASP 81 Cb 0.54 1.61 0.53 0.00 -1.03 0.00 0.00 41.12 42.77 1iur n ASP 81 CO 0.00 0.00 0.00 0.03 -0.11 0.00 0.00 177.20 177.12 1iur h ARG 82 N 0.00 0.25 -6.27 0.11 3.08 -2.09 -3.38 114.38 106.08 1iur h ARG 82 Ca -0.16 -0.02 -0.53 0.00 0.07 0.00 0.00 59.98 59.34 1iur h ARG 82 Cb 0.74 -0.06 -0.06 0.00 0.08 0.00 0.00 29.97 30.68 1iur h ARG 82 CO 0.22 0.18 1.15 0.00 -1.07 0.00 0.00 179.97 180.45 1iur s ALA 83 N -5.24 2.61 0.44 0.04 0.00 -1.26 -4.99 121.76 113.35 1iur s ALA 83 Ca -0.06 -1.01 -0.17 0.00 0.00 0.00 0.00 51.96 50.72 1iur s ALA 83 Cb 0.17 -4.23 -0.09 0.00 0.00 0.00 0.00 23.12 18.97 1iur s ALA 83 CO 0.70 -3.37 0.90 0.45 0.00 0.00 0.00 175.76 174.44 1iur s SER 84 N 5.09 6.73 0.04 0.00 0.15 -1.26 -5.04 113.70 119.41 1iur s SER 84 Ca 0.48 1.49 0.08 0.00 0.70 0.00 0.00 55.95 58.70 1iur s SER 84 Cb -0.10 -2.47 -0.03 0.00 -1.71 0.00 0.00 66.02 61.72 1iur s SER 84 CO 0.19 -0.43 -0.23 -0.13 1.20 0.00 0.00 173.24 173.85 1iur s ARG 85 N -3.59 1.55 -1.77 5.44 0.52 -1.26 -4.66 118.95 115.18 1iur s ARG 85 Ca 0.58 -0.98 -0.00 0.00 -0.52 0.00 0.00 55.73 54.80 1iur s ARG 85 Cb -0.10 -1.67 0.00 0.00 0.52 0.00 0.00 34.95 33.70 1iur s ARG 85 CO 0.23 0.43 0.04 0.54 0.02 0.00 0.00 175.30 176.56 1iur n ARG 86 N 1.88 -1.87 0.05 3.54 1.74 -1.26 -4.80 116.66 115.95 1iur n ARG 86 Ca -0.17 1.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.91 1iur n ARG 86 Cb 0.53 -5.68 0.00 0.00 -1.02 0.00 0.00 32.46 26.29 1iur n ARG 86 CO 0.00 0.00 0.00 2.41 -1.52 0.00 0.00 177.63 178.52 1iur n THR 87 N -4.05 0.17 -1.24 0.55 -1.04 -1.26 -5.36 114.28 102.04 1iur n THR 87 Ca -0.24 0.05 0.00 0.00 -2.04 0.00 0.00 64.05 61.83 1iur n THR 87 Cb 0.68 -0.54 0.00 0.00 -1.82 0.00 0.00 70.33 68.66 1iur n THR 87 CO 0.00 0.00 0.00 2.22 -0.64 0.00 0.00 175.07 176.65