#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iur h HIS 2 N 0.00 -0.13 -1.87 3.17 3.86 -2.09 -3.47 115.15 114.62 1iur h HIS 2 Ca 0.00 -0.00 -0.62 0.00 -1.16 0.00 0.00 60.37 58.59 1iur h HIS 2 Cb 0.00 0.04 -0.13 0.00 1.06 0.00 0.00 27.41 28.38 1iur h HIS 2 CO 0.00 0.37 -0.66 -1.01 0.86 0.00 0.00 177.93 177.49 1iur s HIS 3 N -2.96 2.44 0.00 2.45 0.09 -1.26 -5.16 115.29 110.90 1iur s HIS 3 Ca -0.12 -0.53 0.00 0.00 -0.00 0.00 0.00 55.06 54.41 1iur s HIS 3 Cb -0.00 -1.48 -0.00 0.00 -0.00 0.00 0.00 32.58 31.10 1iur s HIS 3 CO 0.46 0.55 -0.02 -3.38 -0.00 0.00 0.00 174.74 172.35 1iur s HIS 4 N -2.63 0.14 0.00 1.40 -0.00 -1.26 -5.08 115.29 107.87 1iur s HIS 4 Ca 0.33 -0.10 0.00 0.00 -0.00 0.00 0.00 55.06 55.29 1iur s HIS 4 Cb 0.04 -0.09 0.00 0.00 -0.00 0.00 0.00 32.58 32.52 1iur s HIS 4 CO 0.17 -0.03 0.00 0.72 -0.00 0.00 0.00 174.74 175.60 1iur n HIS 5 N 2.82 0.00 -4.15 0.38 -0.00 -1.26 -5.16 115.22 107.86 1iur n HIS 5 Ca -0.14 0.00 -0.11 0.00 -0.00 0.00 0.00 57.72 57.47 1iur n HIS 5 Cb 0.59 0.14 -0.09 0.00 -0.00 0.00 0.00 29.99 30.62 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 -0.53 0.94 -0.32 4.41 0.09 -1.26 -5.02 115.29 113.60 1iur s HIS 6 Ca 0.00 -1.24 -0.02 0.00 -0.00 0.00 0.00 55.06 53.80 1iur s HIS 6 Cb 0.00 -0.45 0.00 0.00 -0.00 0.00 0.00 32.58 32.14 1iur s HIS 6 CO 0.00 -0.62 0.09 0.72 -0.00 0.00 0.00 174.74 174.93 1iur n HIS 7 N -0.20 -3.89 -3.61 1.40 -0.00 -1.26 -4.97 115.22 102.69 1iur n HIS 7 Ca -0.02 1.70 -0.40 0.00 -0.00 0.00 0.00 57.72 59.01 1iur n HIS 7 Cb 0.65 -4.00 -0.11 0.00 -0.00 0.00 0.00 29.99 26.52 1iur n HIS 7 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1iur s LEU 8 N -1.75 4.45 0.00 2.41 1.43 -1.26 -5.06 118.68 118.89 1iur s LEU 8 Ca 0.04 -0.70 -0.14 0.00 -1.03 0.00 0.00 54.13 52.29 1iur s LEU 8 Cb -0.01 -2.04 0.02 0.00 0.03 0.00 0.00 46.19 44.19 1iur s LEU 8 CO 0.77 -0.28 0.30 0.68 0.23 0.00 0.00 176.35 178.04 1iur s VAL 9 N 1.61 0.07 0.45 -1.59 -7.23 -1.26 -5.16 120.40 107.30 1iur s VAL 9 Ca 0.04 -0.55 -0.23 0.00 -1.81 0.00 0.00 61.98 59.42 1iur s VAL 9 Cb -0.18 -0.70 -0.07 0.00 0.56 0.00 0.00 36.38 35.98 1iur s VAL 9 CO 0.07 -0.31 1.17 -2.16 -0.31 0.00 0.00 175.10 173.57 1iur s PRO 10 N -1.70 3.78 -0.12 4.82 0.04 -1.26 -4.98 135.00 135.57 1iur s PRO 10 Ca -0.11 1.79 -0.24 0.00 0.04 0.00 0.00 61.00 62.48 1iur s PRO 10 Cb -0.04 -2.43 -0.26 0.00 0.04 0.00 0.00 34.50 31.80 1iur s PRO 10 CO 0.02 -0.54 0.68 0.00 0.04 0.00 0.00 177.00 177.20 1iur h ARG 11 N 2.10 0.11 0.00 4.56 2.47 -2.04 -3.43 114.38 118.15 1iur h ARG 11 Ca -0.49 -0.19 -0.04 0.00 -1.26 0.00 0.00 59.98 58.00 1iur h ARG 11 Cb 1.25 0.07 -0.01 0.00 -1.65 0.00 0.00 29.97 29.63 1iur h ARG 11 CO 0.60 1.09 -1.16 0.41 0.56 0.00 0.00 179.97 181.48 1iur n GLY 12 N 1.62 -0.05 3.22 0.04 0.00 -1.26 -5.06 105.19 103.70 1iur n GLY 12 Ca -0.16 -0.02 -0.15 0.00 0.00 0.00 0.00 46.02 45.68 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 -2.49 -5.78 0.00 1.61 7.64 -1.26 -4.94 113.62 108.39 1iur n SER 13 Ca -0.05 -0.67 0.00 0.00 1.01 0.00 0.00 58.87 59.16 1iur n SER 13 Cb 0.56 -5.07 0.00 0.00 -1.01 0.00 0.00 64.21 58.69 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 -3.32 0.00 0.17 0.44 2.08 -1.26 -4.75 119.36 112.72 1iur n ILE 14 Ca -0.10 0.00 0.03 0.00 0.56 0.00 0.00 62.75 63.24 1iur n ILE 14 Cb 0.62 -0.54 0.40 0.00 -0.75 0.00 0.00 39.64 39.37 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 0.09 -1.07 1.39 -0.00 -1.96 -1.55 115.31 112.21 1iur h LEU 15 Ca 0.00 -0.02 -0.08 0.00 -0.00 0.00 0.00 57.88 57.77 1iur h LEU 15 Cb 0.33 -0.02 -0.01 0.00 -0.00 0.00 0.00 40.66 40.96 1iur h LEU 15 CO 0.00 0.34 -0.39 0.07 -0.00 0.00 0.00 178.44 178.45 1iur h LYS 16 N 0.09 0.00 0.02 1.13 2.10 -1.99 -2.89 116.57 115.02 1iur h LYS 16 Ca 0.01 0.00 -0.27 0.00 -2.00 0.00 0.00 60.65 58.39 1iur h LYS 16 Cb 0.48 0.00 -0.04 0.00 -0.90 0.00 0.00 32.23 31.77 1iur h LYS 16 CO 0.03 0.39 -1.47 1.49 -2.00 0.00 0.00 179.45 177.90 1iur h GLU 17 N 0.00 0.04 0.00 0.07 4.81 -1.70 -3.32 114.58 114.49 1iur h GLU 17 Ca -0.00 -0.08 -0.07 0.00 -0.13 0.00 0.00 59.36 59.08 1iur h GLU 17 Cb 0.83 0.03 -0.01 0.00 0.63 0.00 0.00 28.75 30.23 1iur h GLU 17 CO 0.05 0.76 -0.35 0.28 -0.73 0.00 0.00 179.01 179.02 1iur h VAL 18 N 0.01 1.20 0.00 0.32 2.07 -1.20 -1.42 116.25 117.23 1iur h VAL 18 Ca -0.20 -1.23 -0.05 0.00 0.82 0.00 0.00 66.70 66.04 1iur h VAL 18 Cb 1.94 1.67 -0.01 0.00 -1.52 0.00 0.00 31.29 33.37 1iur h VAL 18 CO 0.11 0.34 -0.25 0.74 0.02 0.00 0.00 177.57 178.53 1iur h THR 19 N 0.00 0.47 0.12 2.57 2.02 -1.62 -2.27 112.91 114.21 1iur h THR 19 Ca -0.00 -1.45 -0.31 0.00 0.77 0.00 0.00 66.41 65.42 1iur h THR 19 Cb 0.64 2.05 -0.01 0.00 -1.74 0.00 0.00 68.15 69.10 1iur h THR 19 CO 0.05 0.24 -1.63 -1.28 0.37 0.00 0.00 175.52 173.26 1iur h SER 20 N 0.00 0.40 0.68 4.18 0.87 -1.54 -3.22 113.55 114.93 1iur h SER 20 Ca -0.00 -0.87 -0.11 0.00 -1.23 0.00 0.00 61.79 59.58 1iur h SER 20 Cb 1.04 -0.13 -0.02 0.00 -0.44 0.00 0.00 62.40 62.85 1iur h SER 20 CO 0.03 1.71 -0.51 1.62 -0.53 0.00 0.00 176.83 179.15 1iur h VAL 21 N -0.18 1.22 -0.12 2.23 3.04 -1.35 -2.16 116.25 118.93 1iur h VAL 21 Ca -0.35 -1.84 -0.12 0.00 -1.01 0.00 0.00 66.70 63.38 1iur h VAL 21 Cb 1.86 2.03 0.00 0.00 -2.01 0.00 0.00 31.29 33.18 1iur h VAL 21 CO 0.07 0.50 -0.39 1.62 -1.01 0.00 0.00 177.57 178.35 1iur h VAL 22 N 0.00 1.37 -0.14 1.51 3.04 -1.56 -2.95 116.25 117.52 1iur h VAL 22 Ca -0.01 -1.70 -0.14 0.00 -1.01 0.00 0.00 66.70 63.85 1iur h VAL 22 Cb 0.99 2.11 -0.01 0.00 -2.01 0.00 0.00 31.29 32.37 1iur h VAL 22 CO 0.07 0.51 -0.50 1.05 -1.01 0.00 0.00 177.57 177.69 1iur h GLU 23 N 0.09 0.38 0.00 4.17 4.11 -1.56 -2.91 114.58 118.85 1iur h GLU 23 Ca -0.01 -0.22 -0.05 0.00 0.07 0.00 0.00 59.36 59.15 1iur h GLU 23 Cb 1.02 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.28 1iur h GLU 23 CO 0.08 0.79 -0.22 1.96 0.07 0.00 0.00 179.01 181.69 1iur h GLN 24 N 0.30 0.00 -0.19 1.06 1.08 -1.42 -2.84 115.11 113.11 1iur h GLN 24 Ca 0.01 0.00 -0.14 0.00 -1.45 0.00 0.00 58.65 57.07 1iur h GLN 24 Cb 0.98 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.41 1iur h GLN 24 CO 0.08 0.22 -0.43 0.00 -0.95 0.00 0.00 178.83 177.76 1iur h ALA 25 N 1.78 0.30 -0.70 3.87 0.00 -1.33 -3.10 119.26 120.08 1iur h ALA 25 Ca -0.00 -0.47 0.20 0.00 0.00 0.00 0.00 54.91 54.64 1iur h ALA 25 Cb 0.41 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.13 1iur h ALA 25 CO 0.03 0.43 0.64 2.35 0.00 0.00 0.00 179.25 182.70 1iur h TRP 26 N 0.29 0.00 -0.15 0.00 2.91 -1.44 0.32 115.95 117.88 1iur h TRP 26 Ca -0.00 0.00 0.04 0.00 1.13 0.00 0.00 58.89 60.06 1iur h TRP 26 Cb 1.04 0.00 -0.01 0.00 -0.51 0.00 0.00 29.16 29.68 1iur h TRP 26 CO 0.09 0.00 0.13 0.87 -1.03 0.00 0.00 178.44 178.50 1iur h LYS 27 N 0.00 0.00 -6.89 2.65 1.79 -1.60 -3.42 116.57 109.10 1iur h LYS 27 Ca 0.33 0.00 -0.49 0.00 -2.18 0.00 0.00 60.65 58.31 1iur h LYS 27 Cb 1.62 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 32.27 1iur h LYS 27 CO -0.00 0.00 0.15 -0.51 -1.08 0.00 0.00 179.45 178.01 1iur s LEU 28 N -8.31 3.83 0.00 2.94 1.43 0.11 -5.04 118.68 113.64 1iur s LEU 28 Ca -0.05 1.22 0.00 0.00 -1.03 0.00 0.00 54.13 54.27 1iur s LEU 28 Cb 0.17 -4.10 0.00 0.00 0.03 0.00 0.00 46.19 42.29 1iur s LEU 28 CO 0.62 -0.41 0.79 -0.81 0.23 0.00 0.00 176.35 176.77 1iur n PRO 29 N -1.23 0.00 0.00 1.29 -0.04 -1.26 -4.66 135.00 129.09 1iur n PRO 29 Ca 0.03 0.37 0.00 0.00 -0.04 0.00 0.00 63.50 63.86 1iur n PRO 29 Cb 0.54 -1.29 0.00 0.00 -0.04 0.00 0.00 33.50 32.71 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 -1.49 0.00 0.19 0.54 0.28 -1.26 -4.82 120.64 114.08 1iur n GLU 30 Ca 0.00 0.00 -0.17 0.00 -0.16 0.00 0.00 57.16 56.83 1iur n GLU 30 Cb 0.00 0.00 -0.10 0.00 1.43 0.00 0.00 31.44 32.77 1iur n GLU 30 CO 0.00 0.00 0.00 1.03 -0.16 0.00 0.00 177.13 178.00 1iur h SER 31 N 0.00 -1.51 1.27 -1.84 0.87 -2.00 -0.40 113.55 109.94 1iur h SER 31 Ca 0.00 0.14 -0.14 0.00 -1.23 0.00 0.00 61.79 60.56 1iur h SER 31 Cb 0.00 0.53 -0.02 0.00 -0.44 0.00 0.00 62.40 62.47 1iur h SER 31 CO 0.00 -0.61 -0.68 -0.08 -0.53 0.00 0.00 176.83 174.93 1iur h GLU 32 N -0.87 0.00 0.67 2.24 4.81 -1.94 -3.32 114.58 116.17 1iur h GLU 32 Ca -0.03 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.17 1iur h GLU 32 Cb 0.82 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.19 1iur h GLU 32 CO -0.19 0.68 -0.43 -0.09 -0.73 0.00 0.00 179.01 178.24 1iur h ARG 33 N 0.00 -1.01 -0.10 1.92 2.43 -1.74 -1.97 114.38 113.91 1iur h ARG 33 Ca -0.01 0.07 0.03 0.00 -0.81 0.00 0.00 59.98 59.26 1iur h ARG 33 Cb 1.50 0.23 -0.00 0.00 -0.42 0.00 0.00 29.97 31.27 1iur h ARG 33 CO 0.09 -0.67 0.23 0.87 -1.51 0.00 0.00 179.97 178.97 1iur h LYS 34 N -1.05 0.00 0.00 0.20 1.57 -1.20 -0.07 116.57 116.02 1iur h LYS 34 Ca -0.08 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.68 1iur h LYS 34 Cb 0.85 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.16 1iur h LYS 34 CO 0.07 0.00 -0.05 -0.22 -0.57 0.00 0.00 179.45 178.68 1iur h LYS 35 N 0.00 0.00 0.05 3.15 3.64 -1.45 0.91 116.57 122.88 1iur h LYS 35 Ca 0.05 0.00 -0.34 0.00 -1.27 0.00 0.00 60.65 59.09 1iur h LYS 35 Cb 0.50 0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 32.28 1iur h LYS 35 CO -0.00 0.05 -1.95 -0.89 -2.27 0.00 0.00 179.45 174.39 1iur n ILE 36 N -3.71 1.65 0.04 2.00 -0.00 -0.05 -3.23 119.36 116.06 1iur n ILE 36 Ca -0.02 -0.73 -0.07 0.00 -0.00 0.00 0.00 62.75 61.93 1iur n ILE 36 Cb 0.15 -1.30 -0.12 0.00 -0.00 0.00 0.00 39.64 38.37 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 0.03 1.40 0.04 1.39 5.03 -1.44 -2.59 117.51 121.36 1iur h ILE 37 Ca -0.39 -3.13 -0.27 0.00 -0.12 0.00 0.00 64.86 60.95 1iur h ILE 37 Cb 2.03 2.68 0.02 0.00 -3.03 0.00 0.00 36.82 38.53 1iur h ILE 37 CO 0.07 0.80 -1.09 -0.09 -0.68 0.00 0.00 178.15 177.15 1iur h ARG 38 N 0.00 0.64 -0.07 2.37 9.65 0.67 -2.66 114.38 124.99 1iur h ARG 38 Ca -0.10 -0.73 -0.22 0.00 -1.10 0.00 0.00 59.98 57.83 1iur h ARG 38 Cb 1.82 0.22 0.01 0.00 -1.39 0.00 0.00 29.97 30.63 1iur h ARG 38 CO 0.11 1.31 -0.85 -0.09 2.80 0.00 0.00 179.97 183.25 1iur h ARG 39 N 0.34 0.57 -0.34 0.20 2.43 -1.66 -2.92 114.38 113.00 1iur h ARG 39 Ca -0.14 -0.53 -0.03 0.00 -0.81 0.00 0.00 59.98 58.47 1iur h ARG 39 Cb 1.75 0.13 -0.01 0.00 -0.42 0.00 0.00 29.97 31.41 1iur h ARG 39 CO 0.21 1.15 0.08 -0.07 -1.51 0.00 0.00 179.97 179.83 1iur h LEU 40 N 0.36 0.51 -0.75 3.80 -0.00 -1.54 0.84 115.31 118.54 1iur h LEU 40 Ca -0.07 -0.23 0.00 0.00 -0.00 0.00 0.00 57.88 57.59 1iur h LEU 40 Cb 1.47 -0.13 -0.04 0.00 -0.00 0.00 0.00 40.66 41.96 1iur h LEU 40 CO 0.16 0.61 0.48 0.22 -0.00 0.00 0.00 178.44 179.91 1iur h TYR 41 N 0.39 0.95 0.03 1.13 5.03 -1.52 0.57 116.97 123.55 1iur h TYR 41 Ca 0.11 0.02 -0.22 0.00 2.58 0.00 0.00 58.73 61.22 1iur h TYR 41 Cb 0.30 -0.32 -0.02 0.00 1.55 0.00 0.00 36.73 38.24 1iur h TYR 41 CO 0.01 0.61 -1.01 -0.07 -1.32 0.00 0.00 178.16 176.39 1iur h LEU 42 N 1.02 0.13 -0.46 2.82 3.38 -1.36 -3.25 115.31 117.58 1iur h LEU 42 Ca 0.27 -0.13 -0.16 0.00 0.09 0.00 0.00 57.88 57.96 1iur h LEU 42 Cb -0.09 -0.04 -0.02 0.00 0.09 0.00 0.00 40.66 40.59 1iur h LEU 42 CO -0.06 1.05 -0.75 0.50 0.09 0.00 0.00 178.44 179.27 1iur h LYS 43 N 0.03 0.00 -1.14 1.13 3.11 0.11 -3.20 116.57 116.61 1iur h LYS 43 Ca -0.04 0.00 -0.56 0.00 -2.81 0.00 0.00 60.65 57.24 1iur h LYS 43 Cb 1.72 0.00 -0.25 0.00 -1.00 0.00 0.00 32.23 32.71 1iur h LYS 43 CO 0.14 0.75 0.72 0.91 -2.81 0.00 0.00 179.45 179.16 1iur n TRP 44 N -3.60 2.72 -3.98 1.91 7.02 0.20 -4.94 117.44 116.76 1iur n TRP 44 Ca -0.01 -2.61 -0.36 0.00 -1.02 0.00 0.00 57.50 53.50 1iur n TRP 44 Cb 0.74 -1.26 -0.07 0.00 -2.42 0.00 0.00 31.31 28.30 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 -3.18 3.50 0.02 -5.99 2.46 -1.21 -4.76 115.29 106.12 1iur s HIS 45 Ca 0.54 0.45 -0.19 0.00 0.47 0.00 0.00 55.06 56.33 1iur s HIS 45 Cb 0.43 -1.92 -0.19 0.00 -0.13 0.00 0.00 32.58 30.76 1iur s HIS 45 CO 0.00 0.66 1.19 -1.00 -2.47 0.00 0.00 174.74 173.12 1iur h PRO 46 N 5.10 0.45 0.00 2.88 0.13 -1.87 -3.21 132.00 135.47 1iur h PRO 46 Ca -0.53 -0.38 -0.01 0.00 -0.87 0.00 0.00 66.00 64.20 1iur h PRO 46 Cb 1.22 0.09 -0.00 0.00 0.13 0.00 0.00 31.00 32.43 1iur h PRO 46 CO 0.58 1.02 -0.06 -0.44 -0.23 0.00 0.00 178.00 178.88 1iur h ASP 47 N -0.01 0.00 -0.91 1.44 5.19 -1.95 -1.55 116.42 118.64 1iur h ASP 47 Ca -0.04 0.00 -0.51 0.00 -0.62 0.00 0.00 57.03 55.86 1iur h ASP 47 Cb 1.13 0.00 -0.28 0.00 0.18 0.00 0.00 39.33 40.36 1iur h ASP 47 CO 0.10 0.06 0.66 0.29 -3.12 0.00 0.00 179.24 177.22 1iur n LYS 48 N -4.38 2.25 -4.01 3.56 4.76 -1.21 -4.92 118.16 114.21 1iur n LYS 48 Ca -0.03 -2.80 -0.08 0.00 -2.87 0.00 0.00 58.31 52.53 1iur n LYS 48 Cb 0.14 -2.10 -0.11 0.00 -1.84 0.00 0.00 35.03 31.12 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 -1.20 0.32 0.04 4.39 0.01 -0.58 -4.87 114.94 113.06 1iur s ASN 49 Ca 0.54 -0.68 -0.21 0.00 -0.71 0.00 0.00 52.86 51.79 1iur s ASN 49 Cb 0.44 0.15 -0.11 0.00 0.41 0.00 0.00 41.25 42.14 1iur s ASN 49 CO 0.07 -0.42 1.33 -0.65 -1.51 0.00 0.00 177.10 175.91 1iur h PRO 50 N 4.03 -0.67 -1.00 -0.60 0.11 -1.91 -3.45 132.00 128.52 1iur h PRO 50 Ca -0.33 0.05 0.08 0.00 0.11 0.00 0.00 66.00 65.91 1iur h PRO 50 Cb 1.18 0.15 -0.21 0.00 0.11 0.00 0.00 31.00 32.23 1iur h PRO 50 CO 0.51 -0.44 -0.29 -1.21 -0.21 0.00 0.00 178.00 176.35 1iur s GLU 51 N -4.69 0.57 -0.31 1.05 2.02 -1.26 -5.10 118.70 110.97 1iur s GLU 51 Ca -0.11 0.92 -0.12 0.00 0.02 0.00 0.00 54.97 55.68 1iur s GLU 51 Cb 0.02 0.50 0.19 0.00 0.10 0.00 0.00 34.13 34.94 1iur s GLU 51 CO 0.35 -0.70 1.11 0.54 0.02 0.00 0.00 175.26 176.58 1iur s ASN 52 N 2.85 -0.19 -0.18 -0.19 4.22 -1.26 -5.07 114.94 115.13 1iur s ASN 52 Ca 0.19 -0.06 -0.14 0.00 -2.14 0.00 0.00 52.86 50.71 1iur s ASN 52 Cb -0.14 0.52 -0.09 0.00 1.28 0.00 0.00 41.25 42.83 1iur s ASN 52 CO -0.22 -0.03 -0.11 1.57 -2.04 0.00 0.00 177.10 176.27 1iur n HIS 53 N 4.08 0.75 -0.25 1.54 -0.00 -1.26 -3.02 115.22 117.05 1iur n HIS 53 Ca 0.07 0.32 0.03 0.00 0.46 0.00 0.00 57.72 58.61 1iur n HIS 53 Cb 0.62 -0.85 0.26 0.00 -0.12 0.00 0.00 29.99 29.91 1iur n HIS 53 CO 0.00 0.00 0.00 0.22 0.46 0.00 0.00 176.34 177.02 1iur h ASP 54 N -1.00 0.84 -0.05 0.26 1.82 -1.98 0.17 116.42 116.48 1iur h ASP 54 Ca -0.16 -0.00 -0.06 0.00 -0.39 0.00 0.00 57.03 56.42 1iur h ASP 54 Cb 0.89 -0.19 0.00 0.00 0.68 0.00 0.00 39.33 40.72 1iur h ASP 54 CO -0.10 0.56 -0.21 0.40 -1.61 0.00 0.00 179.24 178.28 1iur h ILE 55 N 0.97 1.45 0.00 2.25 2.04 -1.98 0.12 117.51 122.36 1iur h ILE 55 Ca 0.34 -1.65 -0.03 0.00 1.00 0.00 0.00 64.86 64.52 1iur h ILE 55 Cb 0.12 2.38 -0.00 0.00 -0.74 0.00 0.00 36.82 38.57 1iur h ILE 55 CO -0.11 0.46 -0.15 0.00 0.00 0.00 0.00 178.15 178.35 1iur h ALA 56 N 0.41 1.31 0.00 1.87 0.00 -1.39 -2.16 119.26 119.30 1iur h ALA 56 Ca -0.01 -0.14 -0.11 0.00 0.00 0.00 0.00 54.91 54.65 1iur h ALA 56 Cb 0.86 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.61 1iur h ALA 56 CO 0.04 0.19 -0.66 -0.97 0.00 0.00 0.00 179.25 177.85 1iur h ASN 57 N 0.00 0.00 -0.41 0.00 -0.73 -0.66 -2.83 115.58 110.94 1iur h ASN 57 Ca -0.00 -0.55 0.12 0.00 1.87 0.00 0.00 56.30 57.74 1iur h ASN 57 Cb 0.38 0.00 -0.02 0.00 0.27 0.00 0.00 38.32 38.96 1iur h ASN 57 CO 0.02 1.15 0.30 1.05 -0.37 0.00 0.00 177.43 179.59 1iur h GLU 58 N -1.00 0.00 0.05 6.67 -0.00 -0.95 -0.36 114.58 119.00 1iur h GLU 58 Ca -0.16 0.00 -0.27 0.00 -0.00 0.00 0.00 59.36 58.92 1iur h GLU 58 Cb 0.99 0.00 -0.02 0.00 -0.00 0.00 0.00 28.75 29.72 1iur h GLU 58 CO -0.10 0.00 -1.41 0.28 -0.00 0.00 0.00 179.01 177.78 1iur h VAL 59 N 0.00 1.25 -0.59 -1.06 2.07 -1.53 -3.29 116.25 113.10 1iur h VAL 59 Ca 0.20 -2.96 -0.07 0.00 0.82 0.00 0.00 66.70 64.68 1iur h VAL 59 Cb 0.80 2.70 -0.02 0.00 -1.52 0.00 0.00 31.29 33.25 1iur h VAL 59 CO -0.00 0.79 0.08 -0.26 0.02 0.00 0.00 177.57 178.19 1iur h PHE 60 N 0.03 1.06 0.22 1.57 0.04 -0.84 -0.16 116.94 118.86 1iur h PHE 60 Ca -0.18 -0.15 -0.01 0.00 2.80 0.00 0.00 57.97 60.42 1iur h PHE 60 Cb 1.94 -0.29 0.00 0.00 2.20 0.00 0.00 35.95 39.80 1iur h PHE 60 CO 0.03 0.92 -0.11 0.87 -0.60 0.00 0.00 178.31 179.42 1iur h LYS 61 N 0.89 -0.29 -0.48 1.51 1.57 -1.39 0.10 116.57 118.47 1iur h LYS 61 Ca 0.18 0.02 -0.08 0.00 -1.87 0.00 0.00 60.65 58.90 1iur h LYS 61 Cb 0.45 0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.80 1iur h LYS 61 CO 0.02 -0.19 -0.01 1.25 -0.57 0.00 0.00 179.45 179.94 1iur h HIS 62 N -0.30 0.87 0.04 -1.35 2.76 -1.61 -0.56 115.15 115.00 1iur h HIS 62 Ca -0.03 -0.13 -0.00 0.00 -2.20 0.00 0.00 60.37 58.01 1iur h HIS 62 Cb 0.23 -0.24 0.00 0.00 1.55 0.00 0.00 27.41 28.96 1iur h HIS 62 CO -0.06 0.80 -0.02 1.25 -1.30 0.00 0.00 177.93 178.60 1iur h LEU 63 N 0.75 -0.05 -0.45 0.26 5.85 -0.77 0.09 115.31 121.00 1iur h LEU 63 Ca 0.14 -0.20 -0.04 0.00 0.84 0.00 0.00 57.88 58.62 1iur h LEU 63 Cb 0.47 0.01 -0.02 0.00 0.37 0.00 0.00 40.66 41.50 1iur h LEU 63 CO 0.02 0.17 0.12 -0.61 -0.34 0.00 0.00 178.44 177.80 1iur h GLN 64 N -0.27 0.71 0.00 1.25 4.15 -0.72 -2.62 115.11 117.61 1iur h GLN 64 Ca -0.01 -0.17 -0.05 0.00 0.77 0.00 0.00 58.65 59.20 1iur h GLN 64 Cb 0.25 -0.10 -0.01 0.00 0.21 0.00 0.00 27.48 27.83 1iur h GLN 64 CO 0.01 0.70 -0.22 -0.97 -1.93 0.00 0.00 178.83 176.42 1iur h ASN 65 N 0.59 0.00 0.59 -0.69 -1.24 -1.06 -1.64 115.58 112.14 1iur h ASN 65 Ca 0.14 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.15 1iur h ASN 65 Cb 0.30 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.35 1iur h ASN 65 CO -0.00 0.22 0.00 -0.62 -1.29 0.00 0.00 177.43 175.74 1iur n GLU 66 N -4.20 0.03 -0.07 6.67 1.02 0.01 -2.61 120.64 121.49 1iur n GLU 66 Ca -0.02 0.25 -0.05 0.00 -0.02 0.00 0.00 57.16 57.31 1iur n GLU 66 Cb 0.28 -1.55 -0.03 0.00 -0.02 0.00 0.00 31.44 30.12 1iur n GLU 66 CO 0.00 0.00 0.00 0.82 1.18 0.00 0.00 177.13 179.13 1iur h ILE 67 N 0.00 0.19 -0.91 -3.67 1.08 -1.25 -3.31 117.51 109.63 1iur h ILE 67 Ca 0.00 -1.19 0.03 0.00 -0.39 0.00 0.00 64.86 63.31 1iur h ILE 67 Cb 0.30 0.41 -0.05 0.00 -3.07 0.00 0.00 36.82 34.40 1iur h ILE 67 CO 0.00 0.06 0.60 -0.55 -0.69 0.00 0.00 178.15 177.57 1iur h ASN 68 N -1.00 1.01 -0.47 1.72 7.08 -1.61 1.03 115.58 123.34 1iur h ASN 68 Ca -0.04 -0.02 0.02 0.00 -3.08 0.00 0.00 56.30 53.18 1iur h ASN 68 Cb 0.46 -0.24 -0.02 0.00 -2.08 0.00 0.00 38.32 36.44 1iur h ASN 68 CO -0.02 0.70 0.31 0.08 -2.08 0.00 0.00 177.43 176.42 1iur h ARG 69 N 1.17 0.57 0.00 4.14 -0.00 -1.69 0.87 114.38 119.44 1iur h ARG 69 Ca 0.35 -0.03 -0.25 0.00 -0.00 0.00 0.00 59.98 60.04 1iur h ARG 69 Cb -0.04 -0.13 -0.04 0.00 -0.00 0.00 0.00 29.97 29.77 1iur h ARG 69 CO -0.10 0.38 -1.52 1.28 -0.00 0.00 0.00 179.97 180.01 1iur n LEU 70 N -4.47 1.89 -0.01 0.08 4.77 -0.72 -3.95 117.00 114.59 1iur n LEU 70 Ca 0.04 0.42 0.21 0.00 -0.03 0.00 0.00 56.01 56.65 1iur n LEU 70 Cb 0.09 -0.90 0.69 0.00 -2.33 0.00 0.00 43.42 40.98 1iur n LEU 70 CO 0.35 0.23 1.19 -0.08 -1.33 0.00 0.00 177.39 177.75 1iur h GLU 71 N -1.00 0.00 0.31 3.23 4.22 0.11 0.23 114.58 121.67 1iur h GLU 71 Ca -0.38 0.00 -0.02 0.00 0.08 0.00 0.00 59.36 59.04 1iur h GLU 71 Cb 1.27 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.52 1iur h GLU 71 CO -0.23 0.00 -0.15 -0.22 -2.18 0.00 0.00 179.01 176.23 1iur h LYS 72 N 0.00 -0.40 0.00 1.92 3.11 -0.99 0.80 116.57 121.01 1iur h LYS 72 Ca 0.27 0.03 -0.01 0.00 -2.81 0.00 0.00 60.65 58.12 1iur h LYS 72 Cb 1.08 0.09 -0.00 0.00 -1.00 0.00 0.00 32.23 32.40 1iur h LYS 72 CO -0.00 -0.27 -0.04 1.96 -2.81 0.00 0.00 179.45 178.29 1iur h GLN 73 N -0.62 0.00 0.00 1.90 4.20 -1.62 0.85 115.11 119.82 1iur h GLN 73 Ca -0.04 0.00 -0.15 0.00 0.06 0.00 0.00 58.65 58.52 1iur h GLN 73 Cb 0.32 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.08 1iur h GLN 73 CO 0.07 0.04 -0.70 0.00 -0.67 0.00 0.00 178.83 177.57 1iur h ALA 74 N 1.96 0.68 0.00 3.87 0.00 -0.58 -2.56 119.26 122.62 1iur h ALA 74 Ca -0.00 -0.64 -0.07 0.00 0.00 0.00 0.00 54.91 54.20 1iur h ALA 74 Cb 0.08 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 1iur h ALA 74 CO 0.01 0.88 -0.95 0.34 0.00 0.00 0.00 179.25 179.52 1iur n PHE 75 N -3.48 0.56 0.07 0.00 7.35 0.27 -4.57 117.46 117.66 1iur n PHE 75 Ca 0.00 0.24 -0.11 0.00 -0.76 0.00 0.00 57.45 56.82 1iur n PHE 75 Cb 0.74 -0.75 -0.05 0.00 0.35 0.00 0.00 39.48 39.78 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 -1.00 -0.34 0.00 -2.13 3.38 0.50 -3.45 115.31 112.27 1iur h LEU 76 Ca -0.11 0.05 0.00 0.00 0.09 0.00 0.00 57.88 57.91 1iur h LEU 76 Cb 0.87 0.14 0.00 0.00 0.09 0.00 0.00 40.66 41.76 1iur h LEU 76 CO -0.06 -0.18 0.00 -0.67 0.09 0.00 0.00 178.44 177.62 1iur n ASP 77 N -5.25 0.00 -4.68 -0.43 -0.08 -0.96 -4.87 116.55 100.28 1iur n ASP 77 Ca -0.06 0.00 -0.43 0.00 -1.51 0.00 0.00 54.79 52.79 1iur n ASP 77 Cb 0.17 0.00 -0.01 0.00 2.34 0.00 0.00 41.12 43.61 1iur n ASP 77 CO 0.00 0.00 0.00 1.67 0.12 0.00 0.00 177.20 178.99 1iur n GLN 78 N 0.00 2.03 -2.25 -0.67 -0.06 -1.26 -4.87 117.38 110.29 1iur n GLN 78 Ca 0.00 0.72 -0.42 0.00 -2.00 0.00 0.00 57.00 55.30 1iur n GLN 78 Cb 0.00 -2.30 -0.03 0.00 -4.06 0.00 0.00 30.24 23.85 1iur n GLN 78 CO 0.00 0.00 0.00 -0.80 -0.20 0.00 0.00 177.06 176.06 1iur s ASN 79 N -0.12 5.98 -0.06 1.69 -0.87 -1.26 -4.99 114.94 115.32 1iur s ASN 79 Ca 0.60 0.58 0.02 0.00 -1.57 0.00 0.00 52.86 52.50 1iur s ASN 79 Cb -0.61 -2.54 -0.03 0.00 -0.02 0.00 0.00 41.25 38.06 1iur s ASN 79 CO 0.58 -1.77 -0.10 0.00 -2.57 0.00 0.00 177.10 173.23 1iur s ALA 80 N 6.60 2.83 -0.49 0.60 0.00 -1.26 -5.07 121.76 124.97 1iur s ALA 80 Ca 0.62 -0.93 0.06 0.00 0.00 0.00 0.00 51.96 51.71 1iur s ALA 80 Cb -0.14 -1.11 0.18 0.00 0.00 0.00 0.00 23.12 22.06 1iur s ALA 80 CO 0.27 0.57 0.64 0.16 0.00 0.00 0.00 175.76 177.40 1iur s ASP 81 N -0.77 -0.85 -0.73 0.00 -4.77 -1.26 -5.05 116.67 103.24 1iur s ASP 81 Ca 0.12 -1.90 0.04 0.00 -3.30 0.00 0.00 52.55 47.51 1iur s ASP 81 Cb -0.11 1.44 0.28 0.00 -1.09 0.00 0.00 42.92 43.44 1iur s ASP 81 CO 0.01 -0.09 0.96 0.54 0.70 0.00 0.00 175.17 177.29 1iur n ARG 82 N 3.08 3.13 -4.05 2.11 1.74 -1.26 -4.77 116.66 116.64 1iur n ARG 82 Ca 0.19 -4.69 -0.23 0.00 -0.77 0.00 0.00 57.85 52.36 1iur n ARG 82 Cb 0.54 -2.31 -0.17 0.00 -1.02 0.00 0.00 32.46 29.50 1iur n ARG 82 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1iur s ALA 83 N -2.78 0.88 0.00 7.54 0.00 -1.26 -4.97 121.76 121.16 1iur s ALA 83 Ca 0.40 -0.22 0.00 0.00 0.00 0.00 0.00 51.96 52.14 1iur s ALA 83 Cb 0.15 -0.63 0.00 0.00 0.00 0.00 0.00 23.12 22.64 1iur s ALA 83 CO -0.01 -0.21 0.00 0.45 0.00 0.00 0.00 175.76 175.99 1iur n SER 84 N 4.51 0.00 0.08 0.00 2.88 -1.26 -3.42 113.62 116.42 1iur n SER 84 Ca -0.17 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.37 1iur n SER 84 Cb 0.51 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.97 1iur n SER 84 CO 0.00 0.00 0.00 -1.14 -1.23 0.00 0.00 175.04 172.67 1iur n ARG 85 N 0.00 0.00 0.14 -1.46 3.00 -1.26 -5.08 116.66 112.00 1iur n ARG 85 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.85 1iur n ARG 85 Cb 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 32.46 32.44 1iur n ARG 85 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17 1iur n ARG 86 N -3.08 0.00 0.07 -0.14 1.74 -1.22 -4.94 116.66 109.09 1iur n ARG 86 Ca 0.00 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.08 1iur n ARG 86 Cb 0.00 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.44 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 -3.31 0.85 -0.51 0.55 -1.04 -1.26 -4.72 114.28 104.84 1iur n THR 87 Ca 0.00 0.28 0.00 0.00 -2.04 0.00 0.00 64.05 62.29 1iur n THR 87 Cb 0.00 -1.27 0.00 0.00 -1.82 0.00 0.00 70.33 67.24 1iur n THR 87 CO 0.00 0.00 0.00 0.33 -0.64 0.00 0.00 175.07 174.76