#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 -0.01 -3.92 2.03 -0.00 -1.26 -5.12 115.22 106.94 1iur n HIS 2 Ca 0.00 -0.53 -0.12 0.00 -0.00 0.00 0.00 57.72 57.07 1iur n HIS 2 Cb 0.00 0.16 -0.01 0.00 -0.00 0.00 0.00 29.99 30.14 1iur n HIS 2 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 1iur n HIS 3 N 0.24 -1.56 0.00 4.41 -0.00 -1.26 -5.03 115.22 112.02 1iur n HIS 3 Ca -0.10 -1.97 0.00 0.00 -0.00 0.00 0.00 57.72 55.66 1iur n HIS 3 Cb 0.94 0.57 0.00 0.00 -0.00 0.00 0.00 29.99 31.50 1iur n HIS 3 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95 1iur n HIS 4 N -0.50 -1.75 0.07 4.41 1.44 -1.26 -5.08 115.22 112.56 1iur n HIS 4 Ca -0.02 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.69 1iur n HIS 4 Cb 0.52 0.41 0.00 0.00 0.12 0.00 0.00 29.99 31.04 1iur n HIS 4 CO 0.00 0.00 0.00 1.58 -2.81 0.00 0.00 176.34 175.11 1iur n HIS 5 N -2.32 -1.86 -1.72 -1.40 -0.00 -1.26 -5.14 115.22 101.53 1iur n HIS 5 Ca 0.00 0.34 -0.29 0.00 -0.00 0.00 0.00 57.72 57.77 1iur n HIS 5 Cb 0.00 1.03 0.12 0.00 -0.00 0.00 0.00 29.99 31.14 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 -1.37 2.57 0.62 1.57 4.02 -1.26 -4.91 115.29 116.52 1iur s HIS 6 Ca 0.00 0.75 0.00 0.00 1.02 0.00 0.00 55.06 56.83 1iur s HIS 6 Cb 0.00 -3.50 0.00 0.00 -1.02 0.00 0.00 32.58 28.06 1iur s HIS 6 CO 0.00 -2.18 0.00 1.58 1.02 0.00 0.00 174.74 175.16 1iur n HIS 7 N -3.60 -3.90 -3.75 1.40 -0.00 -1.26 -4.97 115.22 99.14 1iur n HIS 7 Ca 0.08 2.15 -0.13 0.00 -0.00 0.00 0.00 57.72 59.82 1iur n HIS 7 Cb 0.60 -3.50 -0.11 0.00 -0.00 0.00 0.00 29.99 26.98 1iur n HIS 7 CO 0.00 0.00 0.00 -0.48 -0.00 0.00 0.00 176.34 175.86 1iur s LEU 8 N -6.91 0.63 -0.14 0.27 2.34 -1.26 -4.90 118.68 108.70 1iur s LEU 8 Ca 0.00 0.71 0.01 0.00 0.06 0.00 0.00 54.13 54.92 1iur s LEU 8 Cb 0.00 1.20 0.02 0.00 -0.56 0.00 0.00 46.19 46.85 1iur s LEU 8 CO 0.00 -0.13 -0.18 0.54 -1.06 0.00 0.00 176.35 175.52 1iur s VAL 9 N 0.24 1.81 0.52 1.48 0.11 -1.26 -5.12 120.40 118.18 1iur s VAL 9 Ca -0.00 -0.81 -0.20 0.00 -2.93 0.00 0.00 61.98 58.03 1iur s VAL 9 Cb -0.03 -1.64 -0.06 0.00 -1.53 0.00 0.00 36.38 33.12 1iur s VAL 9 CO -0.00 0.50 1.13 -2.16 -3.33 0.00 0.00 175.10 171.24 1iur s PRO 10 N 1.12 3.47 -0.02 1.54 0.04 -1.26 -5.01 135.00 134.89 1iur s PRO 10 Ca -0.01 1.62 -0.04 0.00 0.04 0.00 0.00 61.00 62.61 1iur s PRO 10 Cb -0.14 -2.09 -0.02 0.00 0.04 0.00 0.00 34.50 32.29 1iur s PRO 10 CO -0.06 -0.75 0.36 -0.09 0.04 0.00 0.00 177.00 176.49 1iur h ARG 11 N 1.39 -0.13 0.09 4.56 9.65 -2.08 -3.39 114.38 124.47 1iur h ARG 11 Ca -0.50 0.01 -0.30 0.00 -1.10 0.00 0.00 59.98 58.09 1iur h ARG 11 Cb 1.26 0.03 -0.02 0.00 -1.39 0.00 0.00 29.97 29.85 1iur h ARG 11 CO 0.58 -0.09 -1.54 0.78 2.80 0.00 0.00 179.97 182.50 1iur h GLY 12 N -0.38 0.21 -5.74 2.80 0.00 -2.08 -3.49 103.07 94.39 1iur h GLY 12 Ca -0.01 -0.55 -0.14 0.00 0.00 0.00 0.00 47.33 46.63 1iur h GLY 12 CO 0.02 0.48 -0.37 -1.14 0.00 0.00 0.00 176.54 175.54 1iur n SER 13 N -3.38 -7.01 0.03 0.19 3.41 -1.26 -4.96 113.62 100.64 1iur n SER 13 Ca -0.16 -0.23 0.00 0.00 -0.26 0.00 0.00 58.87 58.22 1iur n SER 13 Cb 1.03 -4.29 0.00 0.00 -0.26 0.00 0.00 64.21 60.69 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 -1.77 0.01 -0.11 -1.33 2.08 -1.26 -4.79 119.36 112.19 1iur n ILE 14 Ca -0.07 0.00 -0.08 0.00 0.56 0.00 0.00 62.75 63.16 1iur n ILE 14 Cb 0.55 -0.55 -0.00 0.00 -0.75 0.00 0.00 39.64 38.89 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 0.40 -1.94 1.39 4.07 -1.98 -0.11 115.31 117.14 1iur h LEU 15 Ca 0.00 -0.01 0.02 0.00 0.08 0.00 0.00 57.88 57.98 1iur h LEU 15 Cb 0.04 -0.09 -0.01 0.00 1.08 0.00 0.00 40.66 41.68 1iur h LEU 15 CO 0.00 0.29 0.09 0.07 -1.08 0.00 0.00 178.44 177.81 1iur h LYS 16 N 0.48 0.08 0.05 1.13 2.10 -2.00 -1.27 116.57 117.14 1iur h LYS 16 Ca 0.14 -0.00 -0.24 0.00 -2.00 0.00 0.00 60.65 58.55 1iur h LYS 16 Cb -0.04 -0.02 -0.02 0.00 -0.90 0.00 0.00 32.23 31.26 1iur h LYS 16 CO -0.04 0.05 -1.12 1.49 -2.00 0.00 0.00 179.45 177.83 1iur h GLU 17 N 0.08 0.11 0.00 0.07 4.81 -1.65 -3.26 114.58 114.73 1iur h GLU 17 Ca 0.06 -0.18 -0.09 0.00 -0.13 0.00 0.00 59.36 59.02 1iur h GLU 17 Cb 0.13 0.07 -0.01 0.00 0.63 0.00 0.00 28.75 29.56 1iur h GLU 17 CO -0.01 1.07 -0.41 0.28 -0.73 0.00 0.00 179.01 179.22 1iur h VAL 18 N 0.03 1.24 0.00 0.32 2.07 0.09 -2.53 116.25 117.48 1iur h VAL 18 Ca -0.07 -1.41 -0.07 0.00 0.82 0.00 0.00 66.70 65.97 1iur h VAL 18 Cb 1.86 1.77 -0.01 0.00 -1.52 0.00 0.00 31.29 33.39 1iur h VAL 18 CO 0.16 0.40 -0.33 0.74 0.02 0.00 0.00 177.57 178.55 1iur h THR 19 N 0.00 0.72 0.20 2.57 2.02 -1.43 -1.41 112.91 115.58 1iur h THR 19 Ca -0.00 -1.51 -0.33 0.00 0.77 0.00 0.00 66.41 65.34 1iur h THR 19 Cb 0.74 1.98 0.02 0.00 -1.74 0.00 0.00 68.15 69.15 1iur h THR 19 CO 0.05 0.33 -1.51 0.28 0.37 0.00 0.00 175.52 175.04 1iur h SER 20 N 0.00 0.66 0.57 4.18 0.02 -1.52 -2.99 113.55 114.47 1iur h SER 20 Ca -0.00 -0.78 -0.23 0.00 -0.84 0.00 0.00 61.79 59.93 1iur h SER 20 Cb 0.96 -0.21 -0.00 0.00 0.14 0.00 0.00 62.40 63.28 1iur h SER 20 CO 0.04 1.63 -1.03 1.62 -1.14 0.00 0.00 176.83 177.95 1iur h VAL 21 N 0.12 1.49 -0.38 2.27 3.04 -1.46 -3.14 116.25 118.18 1iur h VAL 21 Ca -0.25 -2.79 -0.15 0.00 -1.01 0.00 0.00 66.70 62.49 1iur h VAL 21 Cb 2.10 2.65 -0.01 0.00 -2.01 0.00 0.00 31.29 34.02 1iur h VAL 21 CO 0.23 0.82 -0.37 1.62 -1.01 0.00 0.00 177.57 178.85 1iur h VAL 22 N 0.12 1.27 0.00 1.51 3.04 -1.38 -2.67 116.25 118.14 1iur h VAL 22 Ca -0.08 -1.54 -0.05 0.00 -1.01 0.00 0.00 66.70 64.02 1iur h VAL 22 Cb 1.71 1.40 -0.01 0.00 -2.01 0.00 0.00 31.29 32.38 1iur h VAL 22 CO 0.17 0.51 -0.22 1.05 -1.01 0.00 0.00 177.57 178.07 1iur h GLU 23 N 0.73 0.00 -0.02 4.17 4.11 -1.60 -2.66 114.58 119.31 1iur h GLU 23 Ca 0.06 0.00 -0.24 0.00 0.07 0.00 0.00 59.36 59.25 1iur h GLU 23 Cb 0.96 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.22 1iur h GLU 23 CO 0.09 0.22 -0.95 1.96 0.07 0.00 0.00 179.01 180.40 1iur h GLN 24 N 0.00 0.56 -0.92 1.06 1.08 -1.47 -3.19 115.11 112.23 1iur h GLN 24 Ca -0.00 -0.57 0.03 0.00 -1.45 0.00 0.00 58.65 56.66 1iur h GLN 24 Cb 0.43 0.16 -0.05 0.00 -0.05 0.00 0.00 27.48 27.97 1iur h GLN 24 CO 0.03 1.19 0.60 0.00 -0.95 0.00 0.00 178.83 179.70 1iur h ALA 25 N 0.61 1.21 -0.54 3.87 0.00 -1.13 -2.31 119.26 120.97 1iur h ALA 25 Ca -0.09 -0.04 -0.02 0.00 0.00 0.00 0.00 54.91 54.75 1iur h ALA 25 Cb 1.58 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 19.02 1iur h ALA 25 CO 0.18 0.48 0.25 -1.49 0.00 0.00 0.00 179.25 178.67 1iur h TRP 26 N 1.17 0.79 0.52 0.00 6.55 -1.57 -3.23 115.95 120.19 1iur h TRP 26 Ca 0.36 -0.04 -0.02 0.00 0.95 0.00 0.00 58.89 60.14 1iur h TRP 26 Cb -0.02 -0.24 -0.00 0.00 -0.86 0.00 0.00 29.16 28.04 1iur h TRP 26 CO -0.01 0.62 -0.32 0.87 -1.05 0.00 0.00 178.44 178.55 1iur h LYS 27 N 0.73 -0.76 -6.99 0.49 1.57 -1.42 -3.44 116.57 106.76 1iur h LYS 27 Ca 0.19 0.05 -0.53 0.00 -1.87 0.00 0.00 60.65 58.49 1iur h LYS 27 Cb 0.13 0.17 0.20 0.00 0.08 0.00 0.00 32.23 32.82 1iur h LYS 27 CO -0.02 -0.50 -0.15 1.47 -0.57 0.00 0.00 179.45 179.67 1iur n LEU 28 N -4.34 1.81 -4.56 2.94 -0.00 -0.92 -4.98 117.00 106.95 1iur n LEU 28 Ca -0.10 0.43 -0.29 0.00 -0.00 0.00 0.00 56.01 56.06 1iur n LEU 28 Cb 0.33 -1.34 0.23 0.00 -0.00 0.00 0.00 43.42 42.63 1iur n LEU 28 CO 0.23 -2.78 0.58 -2.16 -0.00 0.00 0.00 177.39 173.25 1iur s PRO 29 N -3.92 -0.80 0.61 1.47 0.04 -1.26 -4.72 135.00 126.42 1iur s PRO 29 Ca 0.64 0.37 0.41 0.00 0.04 0.00 0.00 61.00 62.46 1iur s PRO 29 Cb -0.25 -1.61 2.18 0.00 0.04 0.00 0.00 34.50 34.87 1iur s PRO 29 CO 0.60 -3.52 2.25 1.05 0.04 0.00 0.00 177.00 177.42 1iur h GLU 30 N -2.46 0.00 0.20 4.56 4.11 -1.93 -2.31 114.58 116.74 1iur h GLU 30 Ca -0.53 0.00 -0.00 0.00 0.07 0.00 0.00 59.36 58.90 1iur h GLU 30 Cb 1.33 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.56 1iur h GLU 30 CO 0.47 0.00 -0.24 0.77 0.07 0.00 0.00 179.01 180.08 1iur h SER 31 N 0.00 -0.67 0.03 3.06 0.02 -1.98 -1.52 113.55 112.49 1iur h SER 31 Ca 0.00 0.06 -0.27 0.00 -0.84 0.00 0.00 61.79 60.74 1iur h SER 31 Cb 0.06 0.23 0.02 0.00 0.14 0.00 0.00 62.40 62.85 1iur h SER 31 CO 0.00 -0.30 -1.08 -0.33 -1.14 0.00 0.00 176.83 173.98 1iur h GLU 32 N -0.45 0.67 -0.77 3.45 5.08 -1.91 -3.31 114.58 117.36 1iur h GLU 32 Ca -0.02 -0.77 0.18 0.00 -1.00 0.00 0.00 59.36 57.74 1iur h GLU 32 Cb 0.40 0.23 -0.13 0.00 0.50 0.00 0.00 28.75 29.75 1iur h GLU 32 CO -0.05 1.34 0.06 -0.09 -1.00 0.00 0.00 179.01 179.27 1iur h ARG 33 N 0.34 0.13 -0.05 2.33 2.43 -1.44 0.87 114.38 118.99 1iur h ARG 33 Ca -0.14 -0.01 0.01 0.00 -0.81 0.00 0.00 59.98 59.03 1iur h ARG 33 Cb 1.74 -0.03 -0.00 0.00 -0.42 0.00 0.00 29.97 31.26 1iur h ARG 33 CO 0.21 0.09 0.11 0.87 -1.51 0.00 0.00 179.97 179.74 1iur h LYS 34 N 0.14 0.00 0.03 0.20 1.57 -1.35 -0.82 116.57 116.33 1iur h LYS 34 Ca 0.43 0.00 -0.31 0.00 -1.87 0.00 0.00 60.65 58.90 1iur h LYS 34 Cb 0.77 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 33.04 1iur h LYS 34 CO -0.64 0.00 -1.80 1.63 -0.57 0.00 0.00 179.45 178.07 1iur n LYS 35 N -3.36 0.66 -0.04 3.15 5.02 0.29 -3.47 118.16 120.42 1iur n LYS 35 Ca -0.02 0.28 -0.13 0.00 -2.02 0.00 0.00 58.31 56.43 1iur n LYS 35 Cb 0.19 -1.76 -0.08 0.00 -0.02 0.00 0.00 35.03 33.36 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 0.02 1.32 0.00 -0.18 1.08 0.21 0.39 117.51 120.34 1iur h ILE 36 Ca -0.33 -1.05 -0.07 0.00 -0.39 0.00 0.00 64.86 63.02 1iur h ILE 36 Cb 2.03 1.82 -0.01 0.00 -3.07 0.00 0.00 36.82 37.59 1iur h ILE 36 CO 0.08 0.30 -0.31 0.40 -0.69 0.00 0.00 178.15 177.92 1iur h ILE 37 N -0.16 1.15 0.00 -0.67 1.08 -1.50 -1.89 117.51 115.51 1iur h ILE 37 Ca 0.02 -1.09 -0.22 0.00 -0.39 0.00 0.00 64.86 63.18 1iur h ILE 37 Cb 0.49 1.60 -0.03 0.00 -3.07 0.00 0.00 36.82 35.81 1iur h ILE 37 CO 0.01 0.30 -1.11 -0.09 -0.69 0.00 0.00 178.15 176.58 1iur h ARG 38 N 0.00 0.00 0.33 2.37 2.43 -1.57 -2.79 114.38 115.16 1iur h ARG 38 Ca -0.00 -0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 59.15 1iur h ARG 38 Cb 0.58 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.13 1iur h ARG 38 CO 0.04 0.92 -0.16 -0.09 -1.51 0.00 0.00 179.97 179.18 1iur h ARG 39 N 0.00 -0.43 -0.76 0.20 2.43 -0.59 -2.12 114.38 113.10 1iur h ARG 39 Ca -0.05 0.03 0.02 0.00 -0.81 0.00 0.00 59.98 59.17 1iur h ARG 39 Cb 1.81 0.10 -0.04 0.00 -0.42 0.00 0.00 29.97 31.41 1iur h ARG 39 CO 0.12 -0.24 0.50 -0.07 -1.51 0.00 0.00 179.97 178.77 1iur h LEU 40 N -1.09 0.84 -0.76 3.80 -0.00 -1.52 0.84 115.31 117.42 1iur h LEU 40 Ca -0.05 -0.01 -0.02 0.00 -0.00 0.00 0.00 57.88 57.80 1iur h LEU 40 Cb 0.39 -0.20 -0.04 0.00 -0.00 0.00 0.00 40.66 40.82 1iur h LEU 40 CO 0.07 0.59 0.41 0.22 -0.00 0.00 0.00 178.44 179.73 1iur h TYR 41 N 0.99 1.06 0.06 1.13 5.03 -1.60 0.34 116.97 123.98 1iur h TYR 41 Ca 0.29 -0.03 -0.24 0.00 2.58 0.00 0.00 58.73 61.33 1iur h TYR 41 Cb -0.05 -0.34 -0.01 0.00 1.55 0.00 0.00 36.73 37.88 1iur h TYR 41 CO -0.03 0.75 -1.09 -0.07 -1.32 0.00 0.00 178.16 176.41 1iur h LEU 42 N 1.06 0.24 -0.38 2.82 3.38 -0.86 -3.30 115.31 118.27 1iur h LEU 42 Ca 0.27 -0.25 -0.18 0.00 0.09 0.00 0.00 57.88 57.81 1iur h LEU 42 Cb 0.06 -0.08 -0.00 0.00 0.09 0.00 0.00 40.66 40.73 1iur h LEU 42 CO -0.04 1.17 -0.65 0.50 0.09 0.00 0.00 178.44 179.50 1iur h LYS 43 N 0.05 0.59 -2.05 1.13 3.64 0.97 -3.25 116.57 117.65 1iur h LYS 43 Ca -0.07 -0.43 -0.72 0.00 -1.27 0.00 0.00 60.65 58.16 1iur h LYS 43 Cb 1.82 0.07 -0.24 0.00 -0.41 0.00 0.00 32.23 33.46 1iur h LYS 43 CO 0.16 1.05 0.98 0.91 -2.27 0.00 0.00 179.45 180.28 1iur n TRP 44 N -3.92 2.65 -4.40 1.91 7.02 0.12 -4.92 117.44 115.89 1iur n TRP 44 Ca -0.05 -2.29 -0.34 0.00 -1.02 0.00 0.00 57.50 53.80 1iur n TRP 44 Cb 0.67 -1.26 -0.11 0.00 -2.42 0.00 0.00 31.31 28.20 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 -3.51 3.09 0.18 -5.99 2.46 -1.23 -4.80 115.29 105.50 1iur s HIS 45 Ca 0.52 0.01 -0.03 0.00 0.47 0.00 0.00 55.06 56.03 1iur s HIS 45 Cb 0.39 -1.84 0.08 0.00 -0.13 0.00 0.00 32.58 31.08 1iur s HIS 45 CO -0.33 0.28 1.47 -1.00 -2.47 0.00 0.00 174.74 172.68 1iur h PRO 46 N 5.74 0.50 -0.80 2.88 0.13 -1.88 -1.17 132.00 137.40 1iur h PRO 46 Ca -0.44 -0.35 0.03 0.00 -0.87 0.00 0.00 66.00 64.37 1iur h PRO 46 Cb 1.19 0.06 -0.04 0.00 0.13 0.00 0.00 31.00 32.33 1iur h PRO 46 CO 0.58 0.97 0.53 -0.44 -0.23 0.00 0.00 178.00 179.40 1iur h ASP 47 N 0.37 0.85 0.57 1.44 3.32 -1.95 -2.54 116.42 118.48 1iur h ASP 47 Ca -0.01 -0.01 -0.28 0.00 0.02 0.00 0.00 57.03 56.75 1iur h ASP 47 Cb 1.19 -0.20 -0.03 0.00 0.22 0.00 0.00 39.33 40.51 1iur h ASP 47 CO 0.11 0.59 -1.53 0.11 -1.72 0.00 0.00 179.24 176.80 1iur h LYS 48 N 0.99 0.08 -7.36 3.56 1.79 -1.91 -3.47 116.57 110.24 1iur h LYS 48 Ca 0.32 -0.14 -0.49 0.00 -2.18 0.00 0.00 60.65 58.16 1iur h LYS 48 Cb 0.03 0.05 0.07 0.00 -1.58 0.00 0.00 32.23 30.80 1iur h LYS 48 CO -0.09 0.81 0.36 -0.80 -1.08 0.00 0.00 179.45 178.65 1iur s ASN 49 N -6.51 5.65 0.00 0.86 0.01 -0.45 -5.08 114.94 109.42 1iur s ASN 49 Ca -0.06 1.09 0.00 0.00 -0.71 0.00 0.00 52.86 53.19 1iur s ASN 49 Cb 0.08 -2.00 0.00 0.00 0.41 0.00 0.00 41.25 39.74 1iur s ASN 49 CO 0.83 -1.17 0.00 -2.65 -1.51 0.00 0.00 177.10 172.59 1iur n PRO 50 N -2.85 1.27 -1.75 -0.60 -0.02 -1.26 -4.71 135.00 125.07 1iur n PRO 50 Ca 0.06 0.00 -0.42 0.00 -2.02 0.00 0.00 63.50 61.12 1iur n PRO 50 Cb 0.57 0.00 -0.01 0.00 -0.02 0.00 0.00 33.50 34.04 1iur n PRO 50 CO 0.00 0.00 0.00 -0.85 1.98 0.00 0.00 175.50 176.63 1iur n GLU 51 N 0.00 2.68 -3.80 -0.52 0.28 -1.26 -4.87 120.64 113.15 1iur n GLU 51 Ca 0.00 -2.57 -0.36 0.00 -0.16 0.00 0.00 57.16 54.07 1iur n GLU 51 Cb 0.00 -3.27 -0.12 0.00 1.43 0.00 0.00 31.44 29.48 1iur n GLU 51 CO 0.00 0.00 0.00 -0.80 -0.16 0.00 0.00 177.13 176.17 1iur s ASN 52 N 3.63 5.20 0.00 -1.84 0.01 -1.26 -4.92 114.94 115.76 1iur s ASN 52 Ca 0.50 -1.74 0.24 0.00 -0.71 0.00 0.00 52.86 51.15 1iur s ASN 52 Cb 0.13 -1.81 0.36 0.00 0.41 0.00 0.00 41.25 40.33 1iur s ASN 52 CO -0.04 -0.46 1.31 0.00 -1.51 0.00 0.00 177.10 176.40 1iur n HIS 53 N 4.64 0.00 0.00 2.20 1.44 -1.26 -3.83 115.22 118.41 1iur n HIS 53 Ca -0.06 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.65 1iur n HIS 53 Cb 0.42 -0.12 0.00 0.00 0.12 0.00 0.00 29.99 30.42 1iur n HIS 53 CO 0.00 0.00 0.00 -0.40 -2.81 0.00 0.00 176.34 173.13 1iur n ASP 54 N -0.95 1.30 0.29 4.39 5.75 -1.26 -4.20 116.55 121.87 1iur n ASP 54 Ca 0.08 0.00 0.16 0.00 -0.01 0.00 0.00 54.79 55.02 1iur n ASP 54 Cb 0.36 0.00 0.86 0.00 -1.03 0.00 0.00 41.12 41.31 1iur n ASP 54 CO 0.00 0.00 0.00 0.40 -0.11 0.00 0.00 177.20 177.49 1iur h ILE 55 N 0.00 0.31 0.00 2.12 2.04 -1.97 0.47 117.51 120.48 1iur h ILE 55 Ca 0.00 -0.36 -0.25 0.00 1.00 0.00 0.00 64.86 65.25 1iur h ILE 55 Cb 0.84 1.27 -0.05 0.00 -0.74 0.00 0.00 36.82 38.14 1iur h ILE 55 CO 0.00 0.06 -2.20 0.00 0.00 0.00 0.00 178.15 176.01 1iur n ALA 56 N -2.19 1.85 0.02 1.87 0.00 -1.25 -4.21 120.51 116.60 1iur n ALA 56 Ca -0.02 -1.05 -0.21 0.00 0.00 0.00 0.00 53.44 52.16 1iur n ALA 56 Cb 0.20 -0.29 -0.14 0.00 0.00 0.00 0.00 19.45 19.22 1iur n ALA 56 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.50 176.59 1iur h ASN 57 N 0.00 0.41 -0.99 0.00 4.21 -1.66 -2.96 115.58 114.59 1iur h ASN 57 Ca -0.38 -0.87 0.07 0.00 1.21 0.00 0.00 56.30 56.33 1iur h ASN 57 Cb 1.84 -0.13 -0.07 0.00 -1.12 0.00 0.00 38.32 38.84 1iur h ASN 57 CO 0.02 1.60 0.64 -0.08 -1.29 0.00 0.00 177.43 178.32 1iur h GLU 58 N -0.29 1.12 -0.07 0.81 4.81 -0.30 -0.54 114.58 120.12 1iur h GLU 58 Ca -0.28 -0.07 -0.24 0.00 -0.13 0.00 0.00 59.36 58.64 1iur h GLU 58 Cb 1.77 -0.25 0.01 0.00 0.63 0.00 0.00 28.75 30.91 1iur h GLU 58 CO 0.08 0.74 -0.91 0.28 -0.73 0.00 0.00 179.01 178.46 1iur h VAL 59 N 1.15 1.29 -0.78 0.32 2.07 -1.73 -3.16 116.25 115.41 1iur h VAL 59 Ca 0.43 -2.14 -0.02 0.00 0.82 0.00 0.00 66.70 65.79 1iur h VAL 59 Cb 0.19 2.20 -0.04 0.00 -1.52 0.00 0.00 31.29 32.13 1iur h VAL 59 CO -0.18 0.67 0.42 0.15 0.02 0.00 0.00 177.57 178.65 1iur h PHE 60 N 0.44 1.07 0.40 1.57 3.04 -1.24 0.12 116.94 122.34 1iur h PHE 60 Ca -0.09 -0.03 -0.02 0.00 3.98 0.00 0.00 57.97 61.82 1iur h PHE 60 Cb 1.55 -0.34 0.00 0.00 2.56 0.00 0.00 35.95 39.72 1iur h PHE 60 CO 0.09 0.75 -0.19 0.87 -2.02 0.00 0.00 178.31 177.81 1iur h LYS 61 N 1.09 -0.51 -0.19 1.11 1.57 -1.14 -0.56 116.57 117.94 1iur h LYS 61 Ca 0.27 0.04 -0.08 0.00 -1.87 0.00 0.00 60.65 59.01 1iur h LYS 61 Cb 0.04 0.12 -0.01 0.00 0.08 0.00 0.00 32.23 32.45 1iur h LYS 61 CO -0.04 -0.33 -0.24 1.25 -0.57 0.00 0.00 179.45 179.52 1iur h HIS 62 N -0.55 0.37 0.69 -1.35 2.76 -1.49 0.44 115.15 116.03 1iur h HIS 62 Ca -0.05 -0.07 -0.03 0.00 -2.20 0.00 0.00 60.37 58.01 1iur h HIS 62 Cb 0.42 -0.09 0.01 0.00 1.55 0.00 0.00 27.41 29.29 1iur h HIS 62 CO -0.05 0.55 -0.33 1.25 -1.30 0.00 0.00 177.93 178.06 1iur h LEU 63 N 0.30 -0.79 -0.50 0.26 6.46 -0.49 0.27 115.31 120.82 1iur h LEU 63 Ca 0.05 0.03 -0.03 0.00 -0.12 0.00 0.00 57.88 57.80 1iur h LEU 63 Cb 0.59 0.20 -0.02 0.00 -0.73 0.00 0.00 40.66 40.70 1iur h LEU 63 CO 0.04 -0.51 0.18 -0.61 -0.62 0.00 0.00 178.44 176.92 1iur h GLN 64 N -1.04 0.76 -0.67 1.25 5.75 -1.13 -2.64 115.11 117.40 1iur h GLN 64 Ca -0.10 -0.15 0.04 0.00 -0.15 0.00 0.00 58.65 58.30 1iur h GLN 64 Cb 0.71 -0.12 -0.04 0.00 1.07 0.00 0.00 27.48 29.11 1iur h GLN 64 CO 0.16 0.70 0.44 -0.97 -2.65 0.00 0.00 178.83 176.50 1iur h ASN 65 N 0.67 0.65 0.53 -0.69 -1.24 -0.94 -0.28 115.58 114.28 1iur h ASN 65 Ca 0.16 -0.00 -0.04 0.00 0.71 0.00 0.00 56.30 57.13 1iur h ASN 65 Cb 0.24 -0.15 -0.01 0.00 0.73 0.00 0.00 38.32 39.14 1iur h ASN 65 CO -0.01 0.44 -0.20 -0.33 -1.29 0.00 0.00 177.43 176.04 1iur h GLU 66 N 0.75 0.00 0.42 6.67 5.08 -0.57 -2.96 114.58 123.98 1iur h GLU 66 Ca 0.28 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.61 1iur h GLU 66 Cb 0.15 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.40 1iur h GLU 66 CO -0.08 0.20 -0.20 0.82 -1.00 0.00 0.00 179.01 178.74 1iur h ILE 67 N 0.00 0.00 -0.48 3.13 1.08 -0.88 -3.06 117.51 117.30 1iur h ILE 67 Ca -0.00 -0.15 0.14 0.00 -0.39 0.00 0.00 64.86 64.46 1iur h ILE 67 Cb 0.52 0.00 -0.02 0.00 -3.07 0.00 0.00 36.82 34.25 1iur h ILE 67 CO 0.03 0.00 0.44 -0.55 -0.69 0.00 0.00 178.15 177.37 1iur h ASN 68 N -0.72 0.00 -0.01 1.72 -1.07 -1.58 0.80 115.58 114.72 1iur h ASN 68 Ca -0.06 0.00 0.01 0.00 0.07 0.00 0.00 56.30 56.32 1iur h ASN 68 Cb 0.43 0.00 -0.01 0.00 -2.07 0.00 0.00 38.32 36.68 1iur h ASN 68 CO 0.10 0.00 -0.03 -0.09 0.07 0.00 0.00 177.43 177.48 1iur h ARG 69 N 0.00 -0.04 0.09 4.14 2.43 -1.42 -1.53 114.38 118.04 1iur h ARG 69 Ca 0.23 0.00 -0.37 0.00 -0.81 0.00 0.00 59.98 59.03 1iur h ARG 69 Cb 1.10 0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 30.63 1iur h ARG 69 CO -0.00 -0.03 -2.08 1.28 -1.51 0.00 0.00 179.97 177.63 1iur n LEU 70 N -5.13 2.66 0.28 3.80 4.77 -0.50 -3.72 117.00 119.16 1iur n LEU 70 Ca -0.06 0.15 0.18 0.00 -0.03 0.00 0.00 56.01 56.25 1iur n LEU 70 Cb 0.07 -1.06 0.95 0.00 -2.33 0.00 0.00 43.42 41.05 1iur n LEU 70 CO 0.31 0.84 1.15 -0.08 -1.33 0.00 0.00 177.39 178.28 1iur h GLU 71 N -0.03 0.00 0.00 3.23 4.22 0.49 -0.38 114.58 122.11 1iur h GLU 71 Ca -0.46 0.00 -0.04 0.00 0.08 0.00 0.00 59.36 58.94 1iur h GLU 71 Cb 1.95 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 31.20 1iur h GLU 71 CO 0.02 0.00 -0.31 -0.22 -2.18 0.00 0.00 179.01 176.32 1iur h LYS 72 N 0.00 0.00 -0.17 1.92 3.64 -1.42 -3.34 116.57 117.20 1iur h LYS 72 Ca 0.04 0.00 0.05 0.00 -1.27 0.00 0.00 60.65 59.46 1iur h LYS 72 Cb 0.36 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.17 1iur h LYS 72 CO -0.00 0.42 0.13 -0.56 -2.27 0.00 0.00 179.45 177.17 1iur h GLN 73 N -1.00 0.00 -1.58 1.90 3.07 -1.56 -1.92 115.11 114.02 1iur h GLN 73 Ca -0.06 0.00 -0.71 0.00 0.09 0.00 0.00 58.65 57.97 1iur h GLN 73 Cb 0.58 0.00 -0.27 0.00 0.08 0.00 0.00 27.48 27.87 1iur h GLN 73 CO -0.03 0.00 0.95 0.00 0.09 0.00 0.00 178.83 179.84 1iur n ALA 74 N -2.50 6.42 0.00 0.06 0.00 -0.18 -4.11 120.51 120.19 1iur n ALA 74 Ca 0.01 -3.75 0.00 0.00 0.00 0.00 0.00 53.44 49.70 1iur n ALA 74 Cb 0.26 -1.90 0.00 0.00 0.00 0.00 0.00 19.45 17.81 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 -0.62 -0.69 -1.30 0.00 -0.00 -0.74 -4.92 117.46 109.18 1iur n PHE 75 Ca 0.57 0.00 -0.33 0.00 -0.00 0.00 0.00 57.45 57.69 1iur n PHE 75 Cb 0.43 0.23 -0.06 0.00 -0.00 0.00 0.00 39.48 40.08 1iur n PHE 75 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.76 178.04 1iur n LEU 76 N -1.96 7.95 -1.55 -2.13 4.32 -1.09 -4.86 117.00 117.68 1iur n LEU 76 Ca 0.00 -4.16 0.00 0.00 -0.02 0.00 0.00 56.01 51.83 1iur n LEU 76 Cb 0.00 -1.51 0.00 0.00 -1.62 0.00 0.00 43.42 40.29 1iur n LEU 76 CO 0.00 1.99 -0.44 0.47 -1.22 0.00 0.00 177.39 178.20 1iur n ASP 77 N 3.15 -8.38 -1.28 -1.43 8.00 -1.26 -4.96 116.55 110.40 1iur n ASP 77 Ca 0.70 1.20 0.17 0.00 0.71 0.00 0.00 54.79 57.56 1iur n ASP 77 Cb 0.38 -4.56 -0.05 0.00 -0.02 0.00 0.00 41.12 36.88 1iur n ASP 77 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1iur n GLN 78 N -0.69 -2.59 -0.13 -1.24 3.00 -1.26 -4.79 117.38 109.68 1iur n GLN 78 Ca 0.00 1.79 -0.26 0.00 -0.01 0.00 0.00 57.00 58.52 1iur n GLN 78 Cb 0.00 -3.16 -0.10 0.00 0.00 0.00 0.00 30.24 26.99 1iur n GLN 78 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.06 177.15 1iur n ASN 79 N -4.32 1.90 -4.70 1.08 4.13 -1.26 -4.32 115.26 107.76 1iur n ASN 79 Ca -0.01 0.22 -0.35 0.00 1.68 0.00 0.00 54.58 56.12 1iur n ASN 79 Cb 0.65 -0.68 -0.09 0.00 -1.54 0.00 0.00 39.78 38.12 1iur n ASN 79 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1iur s ALA 80 N -2.48 3.59 0.01 5.41 0.00 -1.26 -4.37 121.76 122.65 1iur s ALA 80 Ca -0.36 -0.71 0.00 0.00 0.00 0.00 0.00 51.96 50.89 1iur s ALA 80 Cb 0.13 -2.04 0.00 0.00 0.00 0.00 0.00 23.12 21.20 1iur s ALA 80 CO 0.48 0.21 0.00 -0.25 0.00 0.00 0.00 175.76 176.21 1iur n ASP 81 N 3.37 0.10 -2.44 0.00 9.92 -1.26 -5.13 116.55 121.11 1iur n ASP 81 Ca -0.17 0.02 -0.02 0.00 -0.53 0.00 0.00 54.79 54.09 1iur n ASP 81 Cb 0.52 -0.03 -0.02 0.00 -0.64 0.00 0.00 41.12 40.96 1iur n ASP 81 CO 0.00 0.00 0.00 0.54 0.13 0.00 0.00 177.20 177.87 1iur n ARG 82 N -3.01 -5.01 0.00 -1.24 1.74 -1.26 -5.00 116.66 102.88 1iur n ARG 82 Ca 0.00 3.68 0.00 0.00 -0.77 0.00 0.00 57.85 60.76 1iur n ARG 82 Cb 0.41 -4.88 0.00 0.00 -1.02 0.00 0.00 32.46 26.97 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 1.79 0.00 -0.64 7.54 0.00 -1.26 -5.16 120.51 122.77 1iur n ALA 83 Ca -0.17 0.00 0.06 0.00 0.00 0.00 0.00 53.44 53.34 1iur n ALA 83 Cb 0.26 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.67 1iur n ALA 83 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1iur n SER 84 N -0.42 -3.48 -2.01 0.00 2.88 -1.26 -4.61 113.62 104.71 1iur n SER 84 Ca 0.00 0.68 -0.13 0.00 -1.33 0.00 0.00 58.87 58.09 1iur n SER 84 Cb 0.00 -2.08 0.23 0.00 -0.75 0.00 0.00 64.21 61.61 1iur n SER 84 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 1iur n ARG 85 N -2.82 2.88 0.00 -1.46 1.74 -1.26 -5.05 116.66 110.69 1iur n ARG 85 Ca -0.03 -2.78 0.00 0.00 -0.77 0.00 0.00 57.85 54.27 1iur n ARG 85 Cb 0.28 -2.11 0.00 0.00 -1.02 0.00 0.00 32.46 29.61 1iur n ARG 85 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 1iur n ARG 86 N -0.52 0.00 -2.67 5.56 1.74 -1.26 -4.14 116.66 115.36 1iur n ARG 86 Ca 0.46 0.00 -0.42 0.00 -0.77 0.00 0.00 57.85 57.12 1iur n ARG 86 Cb 1.43 0.00 -0.03 0.00 -1.02 0.00 0.00 32.46 32.85 1iur n ARG 86 CO 0.00 0.00 0.00 -0.08 -1.52 0.00 0.00 177.63 176.03 1iur s THR 87 N 0.00 4.14 0.00 0.55 -1.32 -1.26 -5.28 115.64 112.47 1iur s THR 87 Ca 0.00 -0.86 0.00 0.00 -1.21 0.00 0.00 61.69 59.62 1iur s THR 87 Cb 0.00 -4.96 0.00 0.00 -1.51 0.00 0.00 72.50 66.03 1iur s THR 87 CO 0.00 -1.80 0.00 0.33 -2.21 0.00 0.00 174.62 170.94