#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 2.05 0.56 2.03 -0.00 -1.26 -5.07 115.29 113.60 1iur s HIS 2 Ca 0.00 -0.84 0.00 0.00 -0.00 0.00 0.00 55.06 54.22 1iur s HIS 2 Cb 0.00 -1.73 0.00 0.00 -0.00 0.00 0.00 32.58 30.85 1iur s HIS 2 CO 0.00 0.16 0.00 1.58 -0.00 0.00 0.00 174.74 176.48 1iur n HIS 3 N -1.28 -3.80 -1.40 0.38 -0.00 -1.26 -4.60 115.22 103.25 1iur n HIS 3 Ca -0.12 2.06 -0.12 0.00 -0.00 0.00 0.00 57.72 59.54 1iur n HIS 3 Cb 0.66 -3.46 0.19 0.00 -0.00 0.00 0.00 29.99 27.38 1iur n HIS 3 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 1iur n HIS 4 N -4.32 1.79 -3.26 1.57 8.25 -1.26 -4.85 115.22 113.14 1iur n HIS 4 Ca -0.07 -1.74 -0.04 0.00 -0.26 0.00 0.00 57.72 55.61 1iur n HIS 4 Cb 0.68 -0.66 -0.04 0.00 1.12 0.00 0.00 29.99 31.09 1iur n HIS 4 CO 0.00 0.00 0.00 -1.01 0.64 0.00 0.00 176.34 175.97 1iur s HIS 5 N -3.29 -1.25 0.59 4.41 4.02 -1.26 -5.16 115.29 113.34 1iur s HIS 5 Ca 0.49 0.77 -0.01 0.00 1.02 0.00 0.00 55.06 57.33 1iur s HIS 5 Cb 0.43 0.08 0.04 0.00 -1.02 0.00 0.00 32.58 32.11 1iur s HIS 5 CO 0.03 -0.95 0.84 -3.38 1.02 0.00 0.00 174.74 172.30 1iur s HIS 6 N 2.65 2.91 0.02 1.40 0.00 -1.26 -5.04 115.29 115.97 1iur s HIS 6 Ca 0.12 0.15 0.00 0.00 -3.00 0.00 0.00 55.06 52.33 1iur s HIS 6 Cb -0.13 -2.85 0.00 0.00 -4.00 0.00 0.00 32.58 25.60 1iur s HIS 6 CO -0.25 -0.99 0.00 0.72 -1.00 0.00 0.00 174.74 173.22 1iur n HIS 7 N -2.50 -1.33 0.00 0.38 -0.00 -1.26 -5.08 115.22 105.44 1iur n HIS 7 Ca 0.07 0.06 0.00 0.00 -0.00 0.00 0.00 57.72 57.85 1iur n HIS 7 Cb 0.60 0.60 0.00 0.00 -0.00 0.00 0.00 29.99 31.19 1iur n HIS 7 CO 0.00 0.00 0.00 -0.11 -0.00 0.00 0.00 176.34 176.23 1iur n LEU 8 N -2.55 0.00 -2.45 2.41 7.94 -1.26 -5.14 117.00 115.95 1iur n LEU 8 Ca 0.00 0.00 -0.05 0.00 -1.11 0.00 0.00 56.01 54.85 1iur n LEU 8 Cb 0.00 0.37 -0.04 0.00 0.53 0.00 0.00 43.42 44.28 1iur n LEU 8 CO 0.00 -0.45 -0.60 0.52 -1.11 0.00 0.00 177.39 175.75 1iur n VAL 9 N -2.41-11.93 -1.42 1.96 0.31 -1.26 -4.91 118.33 98.67 1iur n VAL 9 Ca 0.00 2.53 -0.38 0.00 -0.01 0.00 0.00 64.34 66.48 1iur n VAL 9 Cb 0.00 -6.22 0.04 0.00 -0.91 0.00 0.00 33.84 26.76 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 1.53 0.46 -3.32 5.55 -0.02 -1.26 -5.01 135.00 132.93 1iur n PRO 10 Ca -0.37 0.19 -0.09 0.00 -2.02 0.00 0.00 63.50 61.21 1iur n PRO 10 Cb 0.56 -1.71 -0.07 0.00 -0.02 0.00 0.00 33.50 32.26 1iur n PRO 10 CO 0.00 0.00 0.00 -0.98 1.98 0.00 0.00 175.50 176.50 1iur s ARG 11 N -2.21 0.39 0.00 -0.52 1.70 -1.26 -4.87 118.95 112.17 1iur s ARG 11 Ca 0.68 0.27 0.00 0.00 -0.47 0.00 0.00 55.73 56.21 1iur s ARG 11 Cb -0.42 -0.38 0.00 0.00 -0.57 0.00 0.00 34.95 33.58 1iur s ARG 11 CO 0.55 -0.89 0.00 0.41 -1.08 0.00 0.00 175.30 174.29 1iur n GLY 12 N 5.36 1.01 2.67 3.88 0.00 -1.26 -3.99 105.19 112.85 1iur n GLY 12 Ca -0.01 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.80 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 0.00 -5.80 -0.09 1.61 7.64 -1.26 -4.88 113.62 110.85 1iur n SER 13 Ca 0.00 -0.15 -0.13 0.00 1.01 0.00 0.00 58.87 59.60 1iur n SER 13 Cb 0.00 -4.72 -0.08 0.00 -1.01 0.00 0.00 64.21 58.40 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 -4.24 0.97 0.02 0.44 2.08 -1.26 -4.30 119.36 113.07 1iur n ILE 14 Ca -0.17 -0.35 -0.19 0.00 0.56 0.00 0.00 62.75 62.60 1iur n ILE 14 Cb 0.65 -1.20 -0.10 0.00 -0.75 0.00 0.00 39.64 38.24 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 -0.10 0.85 -1.17 1.39 -0.00 -1.90 -3.18 115.31 111.19 1iur h LEU 15 Ca -0.39 -0.71 0.01 0.00 -0.00 0.00 0.00 57.88 56.79 1iur h LEU 15 Cb 1.55 -0.26 -0.04 0.00 -0.00 0.00 0.00 40.66 41.92 1iur h LEU 15 CO -0.09 1.44 0.56 0.07 -0.00 0.00 0.00 178.44 180.42 1iur h LYS 16 N 0.34 1.11 -0.57 1.13 2.10 -1.93 -1.89 116.57 116.85 1iur h LYS 16 Ca -0.10 -0.07 -0.03 0.00 -2.00 0.00 0.00 60.65 58.45 1iur h LYS 16 Cb 1.54 -0.25 -0.03 0.00 -0.90 0.00 0.00 32.23 32.59 1iur h LYS 16 CO 0.18 0.74 0.22 1.49 -2.00 0.00 0.00 179.45 180.07 1iur h GLU 17 N 1.15 0.84 0.00 0.07 4.81 -1.74 -2.00 114.58 117.70 1iur h GLU 17 Ca 0.31 -0.14 -0.08 0.00 -0.13 0.00 0.00 59.36 59.33 1iur h GLU 17 Cb -0.13 -0.15 -0.01 0.00 0.63 0.00 0.00 28.75 29.10 1iur h GLU 17 CO -0.07 0.70 -0.37 0.28 -0.73 0.00 0.00 179.01 178.82 1iur h VAL 18 N 0.83 1.10 0.00 0.32 2.07 -1.34 -2.20 116.25 117.03 1iur h VAL 18 Ca 0.19 -1.35 -0.04 0.00 0.82 0.00 0.00 66.70 66.33 1iur h VAL 18 Cb 0.18 1.76 -0.01 0.00 -1.52 0.00 0.00 31.29 31.71 1iur h VAL 18 CO -0.02 0.36 -0.17 0.74 0.02 0.00 0.00 177.57 178.51 1iur h THR 19 N 0.00 0.34 0.10 2.57 2.02 -0.97 -2.14 112.91 114.83 1iur h THR 19 Ca -0.00 -1.24 -0.27 0.00 0.77 0.00 0.00 66.41 65.66 1iur h THR 19 Cb 0.73 1.97 -0.01 0.00 -1.74 0.00 0.00 68.15 69.10 1iur h THR 19 CO 0.05 0.17 -1.40 -1.28 0.37 0.00 0.00 175.52 173.43 1iur h SER 20 N 0.00 0.34 0.34 4.18 0.87 -1.13 -3.23 113.55 114.92 1iur h SER 20 Ca -0.00 -0.83 -0.14 0.00 -1.23 0.00 0.00 61.79 59.59 1iur h SER 20 Cb 0.95 -0.11 -0.01 0.00 -0.44 0.00 0.00 62.40 62.79 1iur h SER 20 CO 0.02 1.61 -0.55 1.62 -0.53 0.00 0.00 176.83 179.00 1iur h VAL 21 N -0.36 1.37 -0.31 2.23 3.04 -1.48 -2.59 116.25 118.15 1iur h VAL 21 Ca -0.31 -1.87 -0.06 0.00 -1.01 0.00 0.00 66.70 63.45 1iur h VAL 21 Cb 1.72 1.92 -0.01 0.00 -2.01 0.00 0.00 31.29 32.91 1iur h VAL 21 CO 0.04 0.55 -0.06 1.62 -1.01 0.00 0.00 177.57 178.71 1iur h VAL 22 N 0.18 1.27 0.00 1.51 3.04 -1.54 -2.18 116.25 118.53 1iur h VAL 22 Ca 0.00 -1.08 -0.07 0.00 -1.01 0.00 0.00 66.70 64.54 1iur h VAL 22 Cb 1.03 1.34 -0.01 0.00 -2.01 0.00 0.00 31.29 31.64 1iur h VAL 22 CO 0.09 0.35 -0.34 1.05 -1.01 0.00 0.00 177.57 177.70 1iur h GLU 23 N 0.37 0.00 0.00 4.17 4.11 -1.56 -2.51 114.58 119.15 1iur h GLU 23 Ca 0.08 0.00 -0.01 0.00 0.07 0.00 0.00 59.36 59.51 1iur h GLU 23 Cb 0.53 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.78 1iur h GLU 23 CO 0.03 0.34 -0.03 1.96 0.07 0.00 0.00 179.01 181.38 1iur h GLN 24 N 0.00 0.00 -0.01 1.06 4.20 -1.27 -3.08 115.11 116.02 1iur h GLN 24 Ca -0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 1iur h GLN 24 Cb 0.71 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.49 1iur h GLN 24 CO 0.04 0.03 -0.28 0.00 -0.67 0.00 0.00 178.83 177.96 1iur n ALA 25 N -2.11 3.11 -1.05 3.87 0.00 -0.84 -3.86 120.51 119.63 1iur n ALA 25 Ca 0.03 -0.37 -0.13 0.00 0.00 0.00 0.00 53.44 52.97 1iur n ALA 25 Cb 0.50 -1.16 0.25 0.00 0.00 0.00 0.00 19.45 19.04 1iur n ALA 25 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 177.50 179.37 1iur n TRP 26 N -0.85 2.66 -0.51 0.00 -0.00 -1.16 -4.06 117.44 113.52 1iur n TRP 26 Ca 0.11 -1.43 0.00 0.00 -0.00 0.00 0.00 57.50 56.18 1iur n TRP 26 Cb 0.34 -0.78 0.00 0.00 -0.00 0.00 0.00 31.31 30.86 1iur n TRP 26 CO 0.00 0.00 0.00 0.36 -0.00 0.00 0.00 177.69 178.05 1iur n LYS 27 N -0.51 0.63 -4.30 5.87 -0.00 -1.25 -5.07 118.16 113.53 1iur n LYS 27 Ca 0.47 -0.67 -0.18 0.00 -0.00 0.00 0.00 58.31 57.93 1iur n LYS 27 Cb 1.48 -0.74 -0.11 0.00 -0.00 0.00 0.00 35.03 35.66 1iur n LYS 27 CO 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 177.40 176.92 1iur s LEU 28 N -0.28 2.49 1.33 -5.58 -0.00 -1.26 -5.15 118.68 110.23 1iur s LEU 28 Ca 0.00 -0.93 -0.18 0.00 -0.00 0.00 0.00 54.13 53.01 1iur s LEU 28 Cb 0.00 -0.60 0.34 0.00 -0.00 0.00 0.00 46.19 45.93 1iur s LEU 28 CO 0.00 -0.17 0.96 -2.16 -0.00 0.00 0.00 176.35 174.98 1iur s PRO 29 N -3.24 -2.23 0.56 1.48 0.04 -1.26 -4.43 135.00 125.92 1iur s PRO 29 Ca 0.16 0.48 0.25 0.00 0.04 0.00 0.00 61.00 61.93 1iur s PRO 29 Cb -0.02 -1.43 1.56 0.00 0.04 0.00 0.00 34.50 34.65 1iur s PRO 29 CO 0.05 -4.50 2.13 1.05 0.04 0.00 0.00 177.00 175.76 1iur h GLU 30 N -3.16 0.00 -0.87 4.56 9.09 -1.97 0.73 114.58 122.95 1iur h GLU 30 Ca -0.53 0.00 0.10 0.00 0.05 0.00 0.00 59.36 58.98 1iur h GLU 30 Cb 1.34 0.00 -0.07 0.00 -1.65 0.00 0.00 28.75 28.37 1iur h GLU 30 CO 0.39 0.00 0.51 0.77 0.05 0.00 0.00 179.01 180.73 1iur h SER 31 N 0.00 0.75 0.16 3.06 0.02 -2.00 -0.90 113.55 114.64 1iur h SER 31 Ca 0.07 0.04 -0.35 0.00 -0.84 0.00 0.00 61.79 60.72 1iur h SER 31 Cb 0.34 -0.10 -0.06 0.00 0.14 0.00 0.00 62.40 62.72 1iur h SER 31 CO -0.00 0.43 -2.15 -0.62 -1.14 0.00 0.00 176.83 173.34 1iur n GLU 32 N -4.70 0.67 -0.36 3.45 -0.58 -0.69 -4.19 120.64 114.24 1iur n GLU 32 Ca 0.15 0.14 0.03 0.00 -0.42 0.00 0.00 57.16 57.06 1iur n GLU 32 Cb 0.28 -1.63 0.19 0.00 -0.57 0.00 0.00 31.44 29.72 1iur n GLU 32 CO 0.00 0.00 0.00 -0.09 -0.48 0.00 0.00 177.13 176.56 1iur h ARG 33 N 0.01 1.11 0.00 3.49 2.43 -0.68 0.14 114.38 120.87 1iur h ARG 33 Ca -0.46 -0.07 0.00 0.00 -0.81 0.00 0.00 59.98 58.64 1iur h ARG 33 Cb 2.10 -0.25 0.00 0.00 -0.42 0.00 0.00 29.97 31.40 1iur h ARG 33 CO 0.03 0.73 0.00 1.63 -1.51 0.00 0.00 179.97 180.86 1iur n LYS 34 N -4.52 0.07 -0.05 0.20 5.02 -0.36 -2.61 118.16 115.91 1iur n LYS 34 Ca 0.16 0.11 -0.21 0.00 -2.02 0.00 0.00 58.31 56.34 1iur n LYS 34 Cb 0.21 -1.50 -0.13 0.00 -0.02 0.00 0.00 35.03 33.59 1iur n LYS 34 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1iur n LYS 35 N -1.46 0.70 -0.02 1.97 5.02 0.37 -3.28 118.16 121.45 1iur n LYS 35 Ca 0.07 0.28 -0.13 0.00 -2.02 0.00 0.00 58.31 56.50 1iur n LYS 35 Cb 0.25 -1.65 -0.09 0.00 -0.02 0.00 0.00 35.03 33.51 1iur n LYS 35 CO 0.00 0.00 0.00 0.82 -0.52 0.00 0.00 177.40 177.70 1iur h ILE 36 N -0.16 1.35 -0.29 -0.18 1.08 -1.27 -1.19 117.51 116.85 1iur h ILE 36 Ca -0.47 -1.10 -0.04 0.00 -0.39 0.00 0.00 64.86 62.86 1iur h ILE 36 Cb 1.88 2.01 -0.01 0.00 -3.07 0.00 0.00 36.82 37.63 1iur h ILE 36 CO -0.03 0.30 0.03 0.40 -0.69 0.00 0.00 178.15 178.16 1iur h ILE 37 N -0.34 1.24 -0.31 -0.67 1.08 -1.72 -1.84 117.51 114.95 1iur h ILE 37 Ca 0.01 -0.84 -0.00 0.00 -0.39 0.00 0.00 64.86 63.63 1iur h ILE 37 Cb 0.49 1.22 -0.01 0.00 -3.07 0.00 0.00 36.82 35.45 1iur h ILE 37 CO 0.01 0.27 0.18 -0.09 -0.69 0.00 0.00 178.15 177.82 1iur h ARG 38 N 0.30 0.42 -0.58 2.37 2.43 -1.61 0.22 114.38 117.94 1iur h ARG 38 Ca 0.09 -0.05 0.01 0.00 -0.81 0.00 0.00 59.98 59.22 1iur h ARG 38 Cb 0.37 -0.09 -0.03 0.00 -0.42 0.00 0.00 29.97 29.80 1iur h ARG 38 CO 0.01 0.35 0.37 -0.09 -1.51 0.00 0.00 179.97 179.10 1iur h ARG 39 N 0.38 0.74 -0.05 0.20 2.43 -1.17 0.14 114.38 117.05 1iur h ARG 39 Ca 0.11 -0.04 -0.12 0.00 -0.81 0.00 0.00 59.98 59.12 1iur h ARG 39 Cb 0.04 -0.17 -0.01 0.00 -0.42 0.00 0.00 29.97 29.41 1iur h ARG 39 CO -0.02 0.49 -0.51 -0.07 -1.51 0.00 0.00 179.97 178.35 1iur h LEU 40 N 0.76 0.13 -0.52 3.80 -0.00 -1.10 0.16 115.31 118.55 1iur h LEU 40 Ca 0.22 -0.07 -0.16 0.00 -0.00 0.00 0.00 57.88 57.87 1iur h LEU 40 Cb -0.06 -0.04 -0.02 0.00 -0.00 0.00 0.00 40.66 40.54 1iur h LEU 40 CO -0.06 0.62 -0.74 0.22 -0.00 0.00 0.00 178.44 178.49 1iur h TYR 41 N 0.10 0.10 0.10 1.13 5.03 0.09 -1.79 116.97 121.73 1iur h TYR 41 Ca 0.00 -0.05 -0.32 0.00 2.58 0.00 0.00 58.73 60.95 1iur h TYR 41 Cb 0.94 -0.01 -0.02 0.00 1.55 0.00 0.00 36.73 39.19 1iur h TYR 41 CO 0.01 0.78 -1.67 -0.07 -1.32 0.00 0.00 178.16 175.89 1iur h LEU 42 N 0.04 0.33 -0.57 2.82 3.38 -0.57 -3.29 115.31 117.46 1iur h LEU 42 Ca -0.01 -0.55 -0.15 0.00 0.09 0.00 0.00 57.88 57.26 1iur h LEU 42 Cb 1.30 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.93 1iur h LEU 42 CO 0.10 1.47 -0.54 0.50 0.09 0.00 0.00 178.44 180.06 1iur h LYS 43 N 0.06 0.50 -1.06 1.13 3.11 -0.72 -3.08 116.57 116.51 1iur h LYS 43 Ca -0.29 -0.31 -0.58 0.00 -2.81 0.00 0.00 60.65 56.66 1iur h LYS 43 Cb 2.02 0.03 -0.27 0.00 -1.00 0.00 0.00 32.23 33.01 1iur h LYS 43 CO 0.13 0.91 0.75 0.91 -2.81 0.00 0.00 179.45 179.34 1iur n TRP 44 N -3.96 2.93 -3.43 1.91 7.02 -0.67 -4.95 117.44 116.30 1iur n TRP 44 Ca -0.03 -2.53 -0.37 0.00 -1.02 0.00 0.00 57.50 53.55 1iur n TRP 44 Cb 0.59 -1.23 -0.07 0.00 -2.42 0.00 0.00 31.31 28.18 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 -3.37 3.44 0.38 -5.99 2.46 -1.17 -4.75 115.29 106.30 1iur s HIS 45 Ca 0.58 0.67 0.05 0.00 0.47 0.00 0.00 55.06 56.83 1iur s HIS 45 Cb 0.46 -2.46 0.77 0.00 -0.13 0.00 0.00 32.58 31.22 1iur s HIS 45 CO 0.02 0.13 2.03 -1.00 -2.47 0.00 0.00 174.74 173.46 1iur h PRO 46 N 6.94 0.66 -0.25 2.88 0.13 -1.89 -1.75 132.00 138.73 1iur h PRO 46 Ca -0.39 -0.04 -0.04 0.00 -0.87 0.00 0.00 66.00 64.65 1iur h PRO 46 Cb 1.17 -0.15 -0.01 0.00 0.13 0.00 0.00 31.00 32.13 1iur h PRO 46 CO 0.74 0.44 -0.04 0.22 -0.23 0.00 0.00 178.00 179.13 1iur h ASP 47 N 0.68 0.35 1.66 1.44 1.82 -1.95 -1.74 116.42 118.69 1iur h ASP 47 Ca 0.20 -0.06 -0.00 0.00 -0.39 0.00 0.00 57.03 56.77 1iur h ASP 47 Cb -0.04 -0.09 -0.00 0.00 0.68 0.00 0.00 39.33 39.88 1iur h ASP 47 CO -0.04 0.44 -0.00 0.11 -1.61 0.00 0.00 179.24 178.14 1iur h LYS 48 N 0.36 0.00 -3.23 0.28 1.79 -1.65 -3.37 116.57 110.75 1iur h LYS 48 Ca 0.08 0.00 -0.65 0.00 -2.18 0.00 0.00 60.65 57.90 1iur h LYS 48 Cb 0.31 0.00 -0.39 0.00 -1.58 0.00 0.00 32.23 30.56 1iur h LYS 48 CO 0.01 0.00 -0.42 -0.80 -1.08 0.00 0.00 179.45 177.17 1iur s ASN 49 N -6.03 5.16 0.56 0.86 0.01 -0.65 -4.92 114.94 109.92 1iur s ASN 49 Ca 0.05 -3.64 0.25 0.00 -0.71 0.00 0.00 52.86 48.81 1iur s ASN 49 Cb 0.06 -1.74 1.54 0.00 0.41 0.00 0.00 41.25 41.53 1iur s ASN 49 CO 0.63 -0.15 2.12 -0.65 -1.51 0.00 0.00 177.10 177.53 1iur h PRO 50 N 5.84 0.00 0.00 -0.60 0.11 -1.74 -3.19 132.00 132.42 1iur h PRO 50 Ca 0.11 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.22 1iur h PRO 50 Cb 0.80 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.91 1iur h PRO 50 CO 0.76 0.00 -0.00 0.93 -0.21 0.00 0.00 178.00 179.47 1iur h GLU 51 N 0.00 0.00 -4.87 1.05 4.39 -1.91 -3.41 114.58 109.83 1iur h GLU 51 Ca 0.08 0.00 -0.72 0.00 0.34 0.00 0.00 59.36 59.06 1iur h GLU 51 Cb 0.38 0.00 -0.18 0.00 -0.10 0.00 0.00 28.75 28.85 1iur h GLU 51 CO -0.00 0.00 1.07 0.54 -1.16 0.00 0.00 179.01 179.46 1iur s ASN 52 N -3.62 6.85 0.00 1.42 4.22 -1.21 -4.75 114.94 117.86 1iur s ASN 52 Ca -0.00 -2.53 0.25 0.00 -2.14 0.00 0.00 52.86 48.44 1iur s ASN 52 Cb 0.00 -2.40 0.54 0.00 1.28 0.00 0.00 41.25 40.67 1iur s ASN 52 CO 0.00 -0.90 1.44 0.00 -2.04 0.00 0.00 177.10 175.61 1iur n HIS 53 N 6.05 0.00 -0.06 1.54 1.44 -1.23 -4.05 115.22 118.90 1iur n HIS 53 Ca 0.30 0.00 -0.07 0.00 -2.01 0.00 0.00 57.72 55.94 1iur n HIS 53 Cb 0.46 -0.02 -0.09 0.00 0.12 0.00 0.00 29.99 30.45 1iur n HIS 53 CO 0.00 0.00 0.00 -3.47 -2.81 0.00 0.00 176.34 170.06 1iur n ASP 54 N 0.32 2.10 0.18 4.39 2.03 -1.26 -4.32 116.55 119.99 1iur n ASP 54 Ca 0.14 -0.01 0.02 0.00 0.52 0.00 0.00 54.79 55.46 1iur n ASP 54 Cb 0.45 0.66 0.34 0.00 -0.72 0.00 0.00 41.12 41.84 1iur n ASP 54 CO 0.00 0.00 0.00 0.40 -1.92 0.00 0.00 177.20 175.68 1iur h ILE 55 N 0.00 1.26 -0.01 5.18 1.08 -1.96 -2.83 117.51 120.23 1iur h ILE 55 Ca -0.33 -1.41 -0.18 0.00 -0.39 0.00 0.00 64.86 62.54 1iur h ILE 55 Cb 1.72 1.77 -0.01 0.00 -3.07 0.00 0.00 36.82 37.23 1iur h ILE 55 CO 0.01 0.40 -0.82 0.00 -0.69 0.00 0.00 178.15 177.05 1iur h ALA 56 N 1.59 0.60 -0.55 1.87 0.00 -1.79 -3.22 119.26 117.77 1iur h ALA 56 Ca -0.00 -0.70 -0.06 0.00 0.00 0.00 0.00 54.91 54.14 1iur h ALA 56 Cb 0.74 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.42 1iur h ALA 56 CO 0.05 0.90 0.09 -0.97 0.00 0.00 0.00 179.25 179.32 1iur h ASN 57 N 0.10 0.87 0.21 0.00 -1.24 -1.69 0.22 115.58 114.04 1iur h ASN 57 Ca -0.03 -0.26 -0.02 0.00 0.71 0.00 0.00 56.30 56.69 1iur h ASN 57 Cb 1.43 -0.23 -0.00 0.00 0.73 0.00 0.00 38.32 40.24 1iur h ASN 57 CO 0.12 0.91 -0.11 1.05 -1.29 0.00 0.00 177.43 178.11 1iur h GLU 58 N 0.79 0.00 0.00 6.67 4.11 -1.56 -1.68 114.58 122.91 1iur h GLU 58 Ca 0.17 0.00 -0.20 0.00 0.07 0.00 0.00 59.36 59.40 1iur h GLU 58 Cb 0.41 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.62 1iur h GLU 58 CO 0.01 0.11 -1.60 0.28 0.07 0.00 0.00 179.01 177.88 1iur n VAL 59 N -3.95 1.19 0.01 -1.06 0.31 -0.96 -3.99 118.33 109.88 1iur n VAL 59 Ca -0.02 -0.71 -0.10 0.00 -0.01 0.00 0.00 64.34 63.49 1iur n VAL 59 Cb 0.20 -0.70 0.04 0.00 -0.91 0.00 0.00 33.84 32.47 1iur n VAL 59 CO 0.00 0.00 0.00 0.15 -1.32 0.00 0.00 176.83 175.66 1iur h PHE 60 N 0.00 0.71 -0.44 3.52 3.04 0.01 -0.48 116.94 123.30 1iur h PHE 60 Ca -0.21 -0.26 -0.03 0.00 3.98 0.00 0.00 57.97 61.45 1iur h PHE 60 Cb 1.68 -0.13 -0.02 0.00 2.56 0.00 0.00 35.95 40.04 1iur h PHE 60 CO 0.00 1.00 0.17 1.57 -2.02 0.00 0.00 178.31 179.03 1iur h LYS 61 N 0.42 0.66 0.00 1.11 2.10 -1.48 -1.49 116.57 117.89 1iur h LYS 61 Ca 0.00 -0.13 -0.18 0.00 -2.00 0.00 0.00 60.65 58.34 1iur h LYS 61 Cb 1.13 -0.10 -0.02 0.00 -0.90 0.00 0.00 32.23 32.34 1iur h LYS 61 CO 0.11 0.62 -0.84 1.25 -2.00 0.00 0.00 179.45 178.58 1iur h HIS 62 N 0.57 0.11 -0.03 0.07 2.76 -1.68 -1.08 115.15 115.85 1iur h HIS 62 Ca 0.15 -0.06 -0.08 0.00 -2.20 0.00 0.00 60.37 58.17 1iur h HIS 62 Cb 0.21 -0.01 -0.01 0.00 1.55 0.00 0.00 27.41 29.15 1iur h HIS 62 CO 0.00 0.88 -0.36 1.25 -1.30 0.00 0.00 177.93 178.40 1iur h LEU 63 N 0.04 0.07 0.06 0.26 5.85 -0.87 -1.54 115.31 119.18 1iur h LEU 63 Ca -0.02 -0.02 -0.28 0.00 0.84 0.00 0.00 57.88 58.39 1iur h LEU 63 Cb 1.47 -0.02 -0.02 0.00 0.37 0.00 0.00 40.66 42.46 1iur h LEU 63 CO 0.12 0.43 -1.53 1.56 -0.34 0.00 0.00 178.44 178.68 1iur h GLN 64 N 0.06 0.13 -0.05 1.25 4.20 -1.25 -3.34 115.11 116.11 1iur h GLN 64 Ca 0.01 -0.22 0.00 0.00 0.06 0.00 0.00 58.65 58.50 1iur h GLN 64 Cb 0.67 0.08 -0.00 0.00 0.30 0.00 0.00 27.48 28.52 1iur h GLN 64 CO 0.05 1.10 0.03 -0.97 -0.67 0.00 0.00 178.83 178.38 1iur h ASN 65 N -0.53 0.04 0.55 1.46 -1.24 -1.22 -0.89 115.58 113.75 1iur h ASN 65 Ca -0.37 -0.00 -0.08 0.00 0.71 0.00 0.00 56.30 56.56 1iur h ASN 65 Cb 1.62 -0.01 -0.01 0.00 0.73 0.00 0.00 38.32 40.65 1iur h ASN 65 CO -0.07 0.03 -0.40 -0.33 -1.29 0.00 0.00 177.43 175.37 1iur h GLU 66 N 0.05 0.00 0.58 6.67 5.08 -1.43 -1.99 114.58 123.54 1iur h GLU 66 Ca 0.02 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.35 1iur h GLU 66 Cb 0.02 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.27 1iur h GLU 66 CO -0.00 0.40 -0.28 0.82 -1.00 0.00 0.00 179.01 178.95 1iur h ILE 67 N 0.00 0.35 0.00 3.13 2.04 -1.28 -2.07 117.51 119.69 1iur h ILE 67 Ca -0.00 -0.25 -0.03 0.00 1.00 0.00 0.00 64.86 65.58 1iur h ILE 67 Cb 0.79 0.44 -0.00 0.00 -0.74 0.00 0.00 36.82 37.30 1iur h ILE 67 CO 0.05 0.03 -0.13 -0.55 0.00 0.00 0.00 178.15 177.56 1iur h ASN 68 N -0.96 0.00 -0.20 1.72 7.08 -1.57 0.26 115.58 121.92 1iur h ASN 68 Ca -0.08 0.00 -0.06 0.00 -3.08 0.00 0.00 56.30 53.08 1iur h ASN 68 Cb 0.65 0.00 -0.00 0.00 -2.08 0.00 0.00 38.32 36.89 1iur h ASN 68 CO 0.13 0.13 -0.10 -0.09 -2.08 0.00 0.00 177.43 175.42 1iur h ARG 69 N 0.00 0.42 0.11 4.14 2.43 -1.20 -1.69 114.38 118.59 1iur h ARG 69 Ca -0.00 -0.19 -0.34 0.00 -0.81 0.00 0.00 59.98 58.64 1iur h ARG 69 Cb 0.55 -0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 30.08 1iur h ARG 69 CO 0.02 0.72 -1.83 -0.07 -1.51 0.00 0.00 179.97 177.29 1iur h LEU 70 N 0.11 0.36 -1.69 3.80 3.38 -1.27 -2.71 115.31 117.29 1iur h LEU 70 Ca 0.04 -0.70 -0.03 0.00 0.09 0.00 0.00 57.88 57.28 1iur h LEU 70 Cb 0.60 -0.12 -0.00 0.00 0.09 0.00 0.00 40.66 41.22 1iur h LEU 70 CO 0.03 1.62 -0.16 -0.08 0.09 0.00 0.00 178.44 179.94 1iur h GLU 71 N 0.06 0.00 0.00 1.13 4.57 -0.58 -0.38 114.58 119.38 1iur h GLU 71 Ca -0.36 0.00 -0.12 0.00 -1.18 0.00 0.00 59.36 57.71 1iur h GLU 71 Cb 2.04 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 30.61 1iur h GLU 71 CO 0.11 0.16 -1.01 1.17 -1.18 0.00 0.00 179.01 178.26 1iur n LYS 72 N -3.61 0.51 -0.18 1.92 4.81 -0.63 -3.43 118.16 117.55 1iur n LYS 72 Ca -0.01 0.47 -0.05 0.00 -0.87 0.00 0.00 58.31 57.85 1iur n LYS 72 Cb 0.29 -1.65 0.05 0.00 0.02 0.00 0.00 35.03 33.74 1iur n LYS 72 CO 0.00 0.00 0.00 1.96 1.17 0.00 0.00 177.40 180.53 1iur h GLN 73 N -1.00 0.55 0.38 1.64 4.20 -1.54 0.28 115.11 119.62 1iur h GLN 73 Ca -0.17 -0.03 -0.02 0.00 0.06 0.00 0.00 58.65 58.48 1iur h GLN 73 Cb 0.93 -0.12 0.00 0.00 0.30 0.00 0.00 27.48 28.59 1iur h GLN 73 CO -0.11 0.36 -0.18 0.00 -0.67 0.00 0.00 178.83 178.23 1iur h ALA 74 N 1.26 -0.51 -0.55 3.87 0.00 -1.28 -3.14 119.26 118.92 1iur h ALA 74 Ca 0.23 -0.15 0.02 0.00 0.00 0.00 0.00 54.91 55.01 1iur h ALA 74 Cb 0.09 0.20 -0.04 0.00 0.00 0.00 0.00 17.79 18.05 1iur h ALA 74 CO -0.13 -0.71 0.33 0.35 0.00 0.00 0.00 179.25 179.08 1iur h PHE 75 N -0.66 0.62 -0.79 0.00 3.57 -1.55 -3.03 116.94 115.10 1iur h PHE 75 Ca -0.05 0.02 -0.70 0.00 3.53 0.00 0.00 57.97 60.77 1iur h PHE 75 Cb 0.48 -0.20 -0.08 0.00 2.79 0.00 0.00 35.95 38.94 1iur h PHE 75 CO -0.01 0.35 2.71 1.28 -2.23 0.00 0.00 178.31 180.40 1iur n LEU 76 N -4.77 8.16 0.01 0.59 4.32 0.97 -4.23 117.00 122.04 1iur n LEU 76 Ca 0.04 -4.67 -0.00 0.00 -0.02 0.00 0.00 56.01 51.36 1iur n LEU 76 Cb 0.08 -1.41 -0.00 0.00 -1.62 0.00 0.00 43.42 40.46 1iur n LEU 76 CO 0.32 2.05 -0.35 -0.67 -1.22 0.00 0.00 177.39 177.52 1iur n ASP 77 N 2.24 0.35 -3.75 -1.43 -0.08 -1.14 -4.83 116.55 107.90 1iur n ASP 77 Ca 0.66 0.04 -0.12 0.00 -1.51 0.00 0.00 54.79 53.86 1iur n ASP 77 Cb 0.27 -0.11 -0.13 0.00 2.34 0.00 0.00 41.12 43.49 1iur n ASP 77 CO 0.00 0.00 0.00 -1.58 0.12 0.00 0.00 177.20 175.74 1iur s GLN 78 N -2.00 0.23 -0.25 -0.67 0.74 -1.26 -5.13 119.66 111.32 1iur s GLN 78 Ca -0.00 0.45 -0.03 0.00 0.05 0.00 0.00 55.36 55.82 1iur s GLN 78 Cb 0.00 -0.02 0.08 0.00 1.10 0.00 0.00 33.01 34.17 1iur s GLN 78 CO 0.00 -0.11 0.10 -0.80 -0.55 0.00 0.00 175.29 173.93 1iur s ASN 79 N 0.80 3.26 -0.01 6.67 -0.87 -1.26 -5.07 114.94 118.46 1iur s ASN 79 Ca -0.06 -1.12 -0.17 0.00 -1.57 0.00 0.00 52.86 49.94 1iur s ASN 79 Cb -0.07 -0.47 0.03 0.00 -0.02 0.00 0.00 41.25 40.72 1iur s ASN 79 CO -0.05 -0.39 0.36 0.00 -2.57 0.00 0.00 177.10 174.45 1iur s ALA 80 N 1.97 -0.90 -0.32 0.60 0.00 -1.26 -5.13 121.76 116.72 1iur s ALA 80 Ca 0.06 0.41 0.02 0.00 0.00 0.00 0.00 51.96 52.45 1iur s ALA 80 Cb -0.16 0.11 0.10 0.00 0.00 0.00 0.00 23.12 23.16 1iur s ALA 80 CO -0.23 -0.30 0.05 0.34 0.00 0.00 0.00 175.76 175.62 1iur s ASP 81 N -1.43 4.48 -0.16 0.00 -1.08 -1.26 -4.95 116.67 112.27 1iur s ASP 81 Ca -0.12 -1.91 -0.11 0.00 -0.52 0.00 0.00 52.55 49.89 1iur s ASP 81 Cb -0.04 -1.38 0.04 0.00 -1.46 0.00 0.00 42.92 40.09 1iur s ASP 81 CO 0.04 -0.37 0.23 0.54 0.52 0.00 0.00 175.17 176.12 1iur n ARG 82 N 4.46 -4.60 -0.81 4.34 1.74 -1.26 -5.02 116.66 115.51 1iur n ARG 82 Ca 0.00 3.45 -0.16 0.00 -0.77 0.00 0.00 57.85 60.37 1iur n ARG 82 Cb 0.42 -4.96 0.13 0.00 -1.02 0.00 0.00 32.46 27.03 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 1.69 -1.38 -2.54 7.54 0.00 -1.26 -5.09 120.51 119.47 1iur n ALA 83 Ca -0.38 -0.93 -0.24 0.00 0.00 0.00 0.00 53.44 51.89 1iur n ALA 83 Cb 0.59 -0.06 -0.13 0.00 0.00 0.00 0.00 19.45 19.85 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 -3.42 2.34 -0.02 0.00 1.04 -1.26 -5.04 113.70 107.34 1iur s SER 84 Ca 0.41 -0.58 0.00 0.00 0.48 0.00 0.00 55.95 56.26 1iur s SER 84 Cb -0.02 -0.16 -0.02 0.00 0.10 0.00 0.00 66.02 65.92 1iur s SER 84 CO 0.30 0.09 -0.02 0.54 0.98 0.00 0.00 173.24 175.13 1iur n ARG 85 N 1.54 0.15 -1.35 4.02 5.12 -1.26 -5.14 116.66 119.73 1iur n ARG 85 Ca -0.18 0.01 0.16 0.00 -1.93 0.00 0.00 57.85 55.91 1iur n ARG 85 Cb 0.54 -1.05 -0.09 0.00 -1.16 0.00 0.00 32.46 30.70 1iur n ARG 85 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 1iur n ARG 86 N -2.56 -3.13 0.00 5.56 1.74 -1.26 -4.65 116.66 112.37 1iur n ARG 86 Ca -0.04 2.56 0.00 0.00 -0.77 0.00 0.00 57.85 59.60 1iur n ARG 86 Cb 0.55 -3.65 0.00 0.00 -1.02 0.00 0.00 32.46 28.33 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 -4.19 0.00 -0.19 0.55 -1.04 -1.26 -5.34 114.28 102.80 1iur n THR 87 Ca -0.09 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.92 1iur n THR 87 Cb 0.64 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.15 1iur n THR 87 CO 0.00 0.00 0.00 0.33 -0.64 0.00 0.00 175.07 174.76