#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 -0.86 -2.49 2.03 -0.00 -1.26 -5.13 115.22 107.51 1iur n HIS 2 Ca 0.00 0.15 -0.24 0.00 -0.00 0.00 0.00 57.72 57.64 1iur n HIS 2 Cb 0.00 0.46 0.09 0.00 -0.00 0.00 0.00 29.99 30.54 1iur n HIS 2 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 1iur s HIS 3 N -1.38 2.15 -0.09 1.57 5.04 -1.26 -5.11 115.29 116.21 1iur s HIS 3 Ca 0.00 -0.05 0.00 0.00 -1.54 0.00 0.00 55.06 53.48 1iur s HIS 3 Cb 0.00 -3.04 0.02 0.00 0.04 0.00 0.00 32.58 29.60 1iur s HIS 3 CO 0.00 -1.50 -0.08 -1.58 -2.34 0.00 0.00 174.74 169.24 1iur s HIS 4 N -3.11 1.36 -0.02 3.88 5.65 -1.26 -4.99 115.29 116.80 1iur s HIS 4 Ca 0.63 -0.60 -0.02 0.00 0.25 0.00 0.00 55.06 55.32 1iur s HIS 4 Cb -0.07 -1.11 0.01 0.00 -1.18 0.00 0.00 32.58 30.23 1iur s HIS 4 CO 0.43 -0.40 0.05 0.72 -0.65 0.00 0.00 174.74 174.89 1iur n HIS 5 N 4.54 -4.40 -1.45 3.88 -0.00 -1.26 -4.91 115.22 111.63 1iur n HIS 5 Ca -0.16 2.61 0.19 0.00 -0.00 0.00 0.00 57.72 60.35 1iur n HIS 5 Cb 0.51 -3.71 -0.06 0.00 -0.00 0.00 0.00 29.99 26.72 1iur n HIS 5 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 1iur n HIS 6 N 1.67 -3.70 -3.07 4.41 -0.00 -1.26 -4.92 115.22 108.34 1iur n HIS 6 Ca -0.08 1.92 -0.18 0.00 -0.00 0.00 0.00 57.72 59.38 1iur n HIS 6 Cb 0.12 -3.36 0.01 0.00 -0.00 0.00 0.00 29.99 26.76 1iur n HIS 6 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 1iur s HIS 7 N -3.06 2.89 -0.36 4.41 5.65 -1.26 -4.93 115.29 118.63 1iur s HIS 7 Ca 0.00 -0.31 0.00 0.00 0.25 0.00 0.00 55.06 55.01 1iur s HIS 7 Cb 0.00 -2.33 0.12 0.00 -1.18 0.00 0.00 32.58 29.19 1iur s HIS 7 CO 0.00 -0.37 0.17 -1.17 -0.65 0.00 0.00 174.74 172.72 1iur s LEU 8 N -4.36 2.00 -0.13 8.88 2.96 -1.26 -4.98 118.68 121.79 1iur s LEU 8 Ca 0.53 -2.07 -0.22 0.00 -0.22 0.00 0.00 54.13 52.15 1iur s LEU 8 Cb -0.10 -0.79 -0.26 0.00 0.50 0.00 0.00 46.19 45.55 1iur s LEU 8 CO 0.33 -0.34 0.59 0.58 -1.32 0.00 0.00 176.35 176.18 1iur h VAL 9 N 5.75 1.30 -2.56 1.68 2.07 -2.02 -3.46 116.25 119.01 1iur h VAL 9 Ca -0.06 -2.35 -0.53 0.00 0.82 0.00 0.00 66.70 64.58 1iur h VAL 9 Cb 0.97 2.87 0.03 0.00 -1.52 0.00 0.00 31.29 33.64 1iur h VAL 9 CO 0.43 0.58 1.09 -2.84 0.02 0.00 0.00 177.57 176.86 1iur s PRO 10 N -2.37 4.15 -0.26 1.57 0.02 -1.26 -4.90 135.00 131.96 1iur s PRO 10 Ca -0.21 2.52 0.09 0.00 0.02 0.00 0.00 61.00 63.42 1iur s PRO 10 Cb 0.02 -3.67 0.45 0.00 0.02 0.00 0.00 34.50 31.32 1iur s PRO 10 CO 0.71 -0.83 1.26 0.54 -0.33 0.00 0.00 177.00 178.35 1iur n ARG 11 N 5.90 2.39 0.00 5.54 1.74 -1.26 -4.83 116.66 126.14 1iur n ARG 11 Ca 0.17 -3.61 0.00 0.00 -0.77 0.00 0.00 57.85 53.64 1iur n ARG 11 Cb 0.39 -1.90 0.00 0.00 -1.02 0.00 0.00 32.46 29.93 1iur n ARG 11 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1iur n GLY 12 N -0.97 0.51 7.00 -0.13 0.00 -1.26 -5.09 105.19 105.25 1iur n GLY 12 Ca 0.31 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.33 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 0.00 -5.08 0.00 1.61 2.88 -1.26 -4.78 113.62 106.99 1iur n SER 13 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 1iur n SER 13 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 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 -1.57 0.00 -0.30 2.46 2.08 -1.26 -4.19 119.36 116.57 1iur n ILE 14 Ca 0.00 0.00 0.08 0.00 0.56 0.00 0.00 62.75 63.39 1iur n ILE 14 Cb 0.00 0.00 0.29 0.00 -0.75 0.00 0.00 39.64 39.18 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 0.82 -1.60 1.39 4.07 -1.96 0.36 115.31 118.39 1iur h LEU 15 Ca 0.00 0.03 -0.02 0.00 0.08 0.00 0.00 57.88 57.97 1iur h LEU 15 Cb 0.00 -0.14 -0.01 0.00 1.08 0.00 0.00 40.66 41.59 1iur h LEU 15 CO 0.00 0.47 0.05 0.07 -1.08 0.00 0.00 178.44 177.94 1iur h LYS 16 N 0.89 0.30 0.04 1.13 2.10 -1.95 -2.04 116.57 117.05 1iur h LYS 16 Ca 0.44 -0.04 -0.23 0.00 -2.00 0.00 0.00 60.65 58.82 1iur h LYS 16 Cb 0.46 -0.06 -0.02 0.00 -0.90 0.00 0.00 32.23 31.71 1iur h LYS 16 CO -0.20 0.29 -1.06 1.49 -2.00 0.00 0.00 179.45 177.97 1iur h GLU 17 N 0.30 0.10 -0.27 0.07 4.81 -1.32 -3.10 114.58 115.18 1iur h GLU 17 Ca 0.07 -0.17 -0.06 0.00 -0.13 0.00 0.00 59.36 59.08 1iur h GLU 17 Cb 0.13 0.06 -0.02 0.00 0.63 0.00 0.00 28.75 29.56 1iur h GLU 17 CO -0.00 1.06 -0.11 0.28 -0.73 0.00 0.00 179.01 179.51 1iur h VAL 18 N 0.03 1.21 0.00 0.32 2.07 -0.55 -0.17 116.25 119.16 1iur h VAL 18 Ca -0.05 -0.93 -0.13 0.00 0.82 0.00 0.00 66.70 66.41 1iur h VAL 18 Cb 1.80 1.13 -0.02 0.00 -1.52 0.00 0.00 31.29 32.68 1iur h VAL 18 CO 0.15 0.30 -0.64 0.74 0.02 0.00 0.00 177.57 178.14 1iur h THR 19 N 0.41 1.19 0.20 2.57 2.02 -1.49 -2.52 112.91 115.28 1iur h THR 19 Ca 0.08 -2.44 -0.28 0.00 0.77 0.00 0.00 66.41 64.53 1iur h THR 19 Cb 0.44 2.43 0.03 0.00 -1.74 0.00 0.00 68.15 69.31 1iur h THR 19 CO 0.02 0.63 -1.23 0.28 0.37 0.00 0.00 175.52 175.59 1iur h SER 20 N 0.00 0.74 -0.42 4.18 0.02 -1.37 -2.83 113.55 113.87 1iur h SER 20 Ca -0.01 -0.91 -0.14 0.00 -0.84 0.00 0.00 61.79 59.90 1iur h SER 20 Cb 1.38 -0.24 -0.01 0.00 0.14 0.00 0.00 62.40 63.67 1iur h SER 20 CO 0.08 1.59 -0.27 1.62 -1.14 0.00 0.00 176.83 178.72 1iur h VAL 21 N 0.01 1.27 -0.32 2.27 3.04 -1.11 -1.58 116.25 119.84 1iur h VAL 21 Ca -0.21 -1.43 -0.04 0.00 -1.01 0.00 0.00 66.70 64.00 1iur h VAL 21 Cb 1.96 1.28 -0.01 0.00 -2.01 0.00 0.00 31.29 32.50 1iur h VAL 21 CO 0.23 0.48 0.03 1.62 -1.01 0.00 0.00 177.57 178.92 1iur h VAL 22 N 0.75 1.25 -0.17 1.51 3.04 -1.56 -1.87 116.25 119.19 1iur h VAL 22 Ca 0.09 -0.88 -0.08 0.00 -1.01 0.00 0.00 66.70 64.82 1iur h VAL 22 Cb 0.85 1.20 -0.01 0.00 -2.01 0.00 0.00 31.29 31.32 1iur h VAL 22 CO 0.07 0.29 -0.24 1.05 -1.01 0.00 0.00 177.57 177.73 1iur h GLU 23 N 0.35 0.30 -0.23 4.17 4.11 -1.49 -2.68 114.58 119.10 1iur h GLU 23 Ca 0.09 -0.10 -0.13 0.00 0.07 0.00 0.00 59.36 59.30 1iur h GLU 23 Cb 0.39 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.61 1iur h GLU 23 CO 0.01 0.53 -0.40 1.96 0.07 0.00 0.00 179.01 181.18 1iur h GLN 24 N 0.27 0.53 0.00 1.06 1.08 -1.08 -2.61 115.11 114.36 1iur h GLN 24 Ca 0.04 -0.27 0.00 0.00 -1.45 0.00 0.00 58.65 56.98 1iur h GLN 24 Cb 0.58 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.01 1iur h GLN 24 CO 0.04 0.84 0.00 0.00 -0.95 0.00 0.00 178.83 178.76 1iur n ALA 25 N -2.50 2.31 -0.62 3.87 0.00 -0.72 -3.05 120.51 119.80 1iur n ALA 25 Ca -0.02 -0.13 0.01 0.00 0.00 0.00 0.00 53.44 53.31 1iur n ALA 25 Cb 0.51 -1.42 0.31 0.00 0.00 0.00 0.00 19.45 18.84 1iur n ALA 25 CO 0.00 0.00 0.00 0.91 0.00 0.00 0.00 177.50 178.41 1iur n TRP 26 N -1.26 1.88 0.03 0.00 8.01 -0.98 -3.97 117.44 121.16 1iur n TRP 26 Ca 0.13 -0.78 0.01 0.00 -1.31 0.00 0.00 57.50 55.55 1iur n TRP 26 Cb 0.19 -0.51 -0.01 0.00 -2.01 0.00 0.00 31.31 28.97 1iur n TRP 26 CO 0.00 0.00 0.00 1.63 -1.01 0.00 0.00 177.69 178.31 1iur n LYS 27 N 0.28 3.21 -4.29 -0.99 4.76 -1.17 -5.05 118.16 114.90 1iur n LYS 27 Ca 0.28 -0.01 -0.24 0.00 -2.87 0.00 0.00 58.31 55.47 1iur n LYS 27 Cb 1.12 -0.81 -0.08 0.00 -1.84 0.00 0.00 35.03 33.42 1iur n LYS 27 CO 0.00 0.00 0.00 -0.48 -1.37 0.00 0.00 177.40 175.55 1iur s LEU 28 N -2.60 3.05 1.20 -0.35 -0.00 -1.25 -5.13 118.68 113.59 1iur s LEU 28 Ca -0.00 -0.90 -0.14 0.00 -0.00 0.00 0.00 54.13 53.09 1iur s LEU 28 Cb 0.01 -1.47 0.28 0.00 -0.00 0.00 0.00 46.19 45.01 1iur s LEU 28 CO 0.06 -0.21 0.85 -0.81 -0.00 0.00 0.00 176.35 176.25 1iur n PRO 29 N -0.97 -2.56 0.22 1.48 -0.04 -1.26 -4.46 135.00 127.40 1iur n PRO 29 Ca -0.04 -0.72 0.18 0.00 -0.04 0.00 0.00 63.50 62.87 1iur n PRO 29 Cb 0.62 -2.08 0.85 0.00 -0.04 0.00 0.00 33.50 32.85 1iur n PRO 29 CO 0.00 0.00 0.00 1.05 -0.04 0.00 0.00 175.50 176.51 1iur h GLU 30 N -2.69 0.00 0.19 0.54 4.11 -1.97 0.05 114.58 114.81 1iur h GLU 30 Ca -0.62 0.00 0.00 0.00 0.07 0.00 0.00 59.36 58.81 1iur h GLU 30 Cb 1.34 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.58 1iur h GLU 30 CO 0.48 0.00 -0.20 1.03 0.07 0.00 0.00 179.01 180.39 1iur h SER 31 N 0.00 -0.55 0.86 3.06 0.87 -2.00 -1.81 113.55 113.99 1iur h SER 31 Ca 0.08 0.05 -0.22 0.00 -1.23 0.00 0.00 61.79 60.48 1iur h SER 31 Cb 0.56 0.19 -0.03 0.00 -0.44 0.00 0.00 62.40 62.68 1iur h SER 31 CO -0.00 -0.30 -1.21 -0.33 -0.53 0.00 0.00 176.83 174.45 1iur h GLU 32 N -0.44 0.00 0.59 2.24 5.08 -1.73 -3.29 114.58 117.03 1iur h GLU 32 Ca 0.00 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.34 1iur h GLU 32 Cb 0.41 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.65 1iur h GLU 32 CO -0.06 0.68 -0.47 -0.09 -1.00 0.00 0.00 179.01 178.08 1iur h ARG 33 N 0.00 -0.99 0.00 2.33 2.43 -0.90 -2.11 114.38 115.14 1iur h ARG 33 Ca -0.12 0.07 -0.01 0.00 -0.81 0.00 0.00 59.98 59.11 1iur h ARG 33 Cb 1.77 0.22 -0.00 0.00 -0.42 0.00 0.00 29.97 31.55 1iur h ARG 33 CO 0.09 -0.66 -0.03 0.87 -1.51 0.00 0.00 179.97 178.74 1iur h LYS 34 N -1.03 0.00 -0.63 0.20 1.57 -1.49 -2.17 116.57 113.02 1iur h LYS 34 Ca -0.07 0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 58.67 1iur h LYS 34 Cb 0.86 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 33.15 1iur h LYS 34 CO 0.00 0.03 0.24 0.87 -0.57 0.00 0.00 179.45 180.02 1iur h LYS 35 N 0.00 0.95 -0.02 3.15 1.57 -1.46 -0.29 116.57 120.48 1iur h LYS 35 Ca -0.00 -0.18 -0.01 0.00 -1.87 0.00 0.00 60.65 58.59 1iur h LYS 35 Cb 0.05 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.21 1iur h LYS 35 CO 0.00 0.81 -0.04 0.82 -0.57 0.00 0.00 179.45 180.48 1iur h ILE 36 N 0.89 1.46 0.00 1.86 1.08 -0.90 -2.74 117.51 119.16 1iur h ILE 36 Ca 0.21 -1.41 -0.01 0.00 -0.39 0.00 0.00 64.86 63.26 1iur h ILE 36 Cb 0.22 2.38 -0.00 0.00 -3.07 0.00 0.00 36.82 36.34 1iur h ILE 36 CO -0.02 0.37 -0.03 0.40 -0.69 0.00 0.00 178.15 178.18 1iur h ILE 37 N -0.52 0.98 0.20 -0.67 1.08 -1.46 -1.88 117.51 115.24 1iur h ILE 37 Ca -0.00 -0.12 -0.01 0.00 -0.39 0.00 0.00 64.86 64.34 1iur h ILE 37 Cb 0.63 1.06 0.00 0.00 -3.07 0.00 0.00 36.82 35.44 1iur h ILE 37 CO 0.01 0.03 -0.10 -0.09 -0.69 0.00 0.00 178.15 177.32 1iur h ARG 38 N 0.00 -0.26 -0.10 2.37 2.43 -1.02 0.33 114.38 118.13 1iur h ARG 38 Ca -0.00 0.02 0.01 0.00 -0.81 0.00 0.00 59.98 59.20 1iur h ARG 38 Cb 0.06 0.06 -0.00 0.00 -0.42 0.00 0.00 29.97 29.66 1iur h ARG 38 CO 0.00 0.13 0.07 -0.09 -1.51 0.00 0.00 179.97 178.58 1iur h ARG 39 N -0.76 0.09 0.17 0.20 2.43 -1.25 0.12 114.38 115.39 1iur h ARG 39 Ca -0.03 -0.01 -0.27 0.00 -0.81 0.00 0.00 59.98 58.87 1iur h ARG 39 Cb 0.51 -0.02 0.02 0.00 -0.42 0.00 0.00 29.97 30.05 1iur h ARG 39 CO 0.04 0.06 -1.28 -0.07 -1.51 0.00 0.00 179.97 177.22 1iur h LEU 40 N 0.09 0.55 -1.31 3.80 -0.00 -1.32 -1.68 115.31 115.44 1iur h LEU 40 Ca 0.04 -0.92 -0.07 0.00 -0.00 0.00 0.00 57.88 56.94 1iur h LEU 40 Cb 0.06 -0.18 -0.01 0.00 -0.00 0.00 0.00 40.66 40.53 1iur h LEU 40 CO -0.01 1.59 -0.31 0.22 -0.00 0.00 0.00 178.44 179.93 1iur h TYR 41 N -0.17 0.06 0.05 1.13 5.03 0.08 -1.04 116.97 122.12 1iur h TYR 41 Ca -0.25 -0.01 -0.17 0.00 2.58 0.00 0.00 58.73 60.88 1iur h TYR 41 Cb 1.87 -0.01 -0.01 0.00 1.55 0.00 0.00 36.73 40.12 1iur h TYR 41 CO 0.15 0.36 -0.88 -0.07 -1.32 0.00 0.00 178.16 176.40 1iur h LEU 42 N 0.05 0.18 -1.32 2.82 3.38 -0.87 -3.35 115.31 116.20 1iur h LEU 42 Ca 0.00 -0.82 0.01 0.00 0.09 0.00 0.00 57.88 57.17 1iur h LEU 42 Cb 0.58 -0.06 -0.04 0.00 0.09 0.00 0.00 40.66 41.23 1iur h LEU 42 CO 0.04 1.38 0.46 0.50 0.09 0.00 0.00 178.44 180.91 1iur h LYS 43 N -0.70 0.91 -2.06 1.13 3.11 -1.28 -2.72 116.57 114.96 1iur h LYS 43 Ca -0.21 -0.05 -0.72 0.00 -2.81 0.00 0.00 60.65 56.86 1iur h LYS 43 Cb 1.40 -0.21 -0.25 0.00 -1.00 0.00 0.00 32.23 32.18 1iur h LYS 43 CO -0.02 0.60 0.98 0.91 -2.81 0.00 0.00 179.45 179.12 1iur n TRP 44 N -4.43 2.67 -3.94 1.91 7.02 -0.40 -4.79 117.44 115.47 1iur n TRP 44 Ca 0.08 -2.30 -0.35 0.00 -1.02 0.00 0.00 57.50 53.91 1iur n TRP 44 Cb 0.05 -1.25 -0.14 0.00 -2.42 0.00 0.00 31.31 27.54 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 -3.54 2.93 0.51 -5.99 2.46 -1.03 -4.78 115.29 105.85 1iur s HIS 45 Ca 0.52 -1.03 0.23 0.00 0.47 0.00 0.00 55.06 55.24 1iur s HIS 45 Cb 0.39 -2.08 1.31 0.00 -0.13 0.00 0.00 32.58 32.07 1iur s HIS 45 CO -0.33 -0.58 1.99 -1.35 -2.47 0.00 0.00 174.74 172.00 1iur h PRO 46 N 8.08 0.10 0.01 2.88 0.11 -1.91 0.30 132.00 141.56 1iur h PRO 46 Ca -0.42 -0.01 -0.22 0.00 0.11 0.00 0.00 66.00 65.46 1iur h PRO 46 Cb 1.16 -0.02 -0.00 0.00 0.11 0.00 0.00 31.00 32.24 1iur h PRO 46 CO 0.61 0.06 -0.93 0.22 -0.21 0.00 0.00 178.00 177.75 1iur h ASP 47 N 0.10 0.45 0.62 -2.05 3.58 -1.94 -3.27 116.42 113.91 1iur h ASP 47 Ca 0.27 -0.37 -0.26 0.00 0.42 0.00 0.00 57.03 57.09 1iur h ASP 47 Cb 0.92 -0.14 0.00 0.00 1.72 0.00 0.00 39.33 41.83 1iur h ASP 47 CO -0.03 1.17 -1.18 0.11 -2.88 0.00 0.00 179.24 176.43 1iur h LYS 48 N 0.19 0.27 -7.21 0.28 1.79 -1.40 -3.46 116.57 107.03 1iur h LYS 48 Ca -0.07 -0.43 -0.50 0.00 -2.18 0.00 0.00 60.65 57.47 1iur h LYS 48 Cb 1.57 0.16 0.08 0.00 -1.58 0.00 0.00 32.23 32.45 1iur h LYS 48 CO 0.16 1.19 0.38 -0.80 -1.08 0.00 0.00 179.45 179.29 1iur s ASN 49 N -7.11 5.52 0.08 0.86 0.01 0.88 -4.98 114.94 110.19 1iur s ASN 49 Ca -0.04 1.87 -0.29 0.00 -0.71 0.00 0.00 52.86 53.69 1iur s ASN 49 Cb 0.07 -2.54 -0.13 0.00 0.41 0.00 0.00 41.25 39.07 1iur s ASN 49 CO 0.88 -1.35 1.46 -0.65 -1.51 0.00 0.00 177.10 175.92 1iur h PRO 50 N 0.22 -0.65 -0.50 -0.60 0.11 -1.89 -3.44 132.00 125.24 1iur h PRO 50 Ca -0.47 0.04 0.17 0.00 0.11 0.00 0.00 66.00 65.86 1iur h PRO 50 Cb 1.23 0.15 -0.20 0.00 0.11 0.00 0.00 31.00 32.29 1iur h PRO 50 CO 0.56 -0.44 -0.07 -1.83 -0.21 0.00 0.00 178.00 176.02 1iur s GLU 51 N -5.28 0.28 -0.30 1.05 -1.05 -1.26 -5.06 118.70 107.08 1iur s GLU 51 Ca -0.14 0.37 -0.07 0.00 -0.15 0.00 0.00 54.97 54.99 1iur s GLU 51 Cb 0.05 0.19 0.18 0.00 -0.44 0.00 0.00 34.13 34.11 1iur s GLU 51 CO 0.50 -0.44 0.83 0.54 0.95 0.00 0.00 175.26 177.63 1iur s ASN 52 N 2.92 -0.93 -0.13 0.83 2.20 -1.26 -5.08 114.94 113.50 1iur s ASN 52 Ca 0.15 0.53 -0.11 0.00 -0.94 0.00 0.00 52.86 52.49 1iur s ASN 52 Cb -0.07 1.76 -0.04 0.00 -2.00 0.00 0.00 41.25 40.90 1iur s ASN 52 CO -0.20 -0.17 -0.21 1.57 -2.94 0.00 0.00 177.10 175.15 1iur n HIS 53 N 5.44 0.47 0.02 1.54 -0.00 -1.26 -3.63 115.22 117.80 1iur n HIS 53 Ca -0.03 0.20 -0.10 0.00 0.46 0.00 0.00 57.72 58.25 1iur n HIS 53 Cb 0.53 -0.58 -0.04 0.00 -0.12 0.00 0.00 29.99 29.77 1iur n HIS 53 CO 0.00 0.00 0.00 -0.44 0.46 0.00 0.00 176.34 176.36 1iur h ASP 54 N -0.85 -0.31 -0.89 0.26 5.19 -1.98 0.75 116.42 118.60 1iur h ASP 54 Ca 0.00 0.06 0.03 0.00 -0.62 0.00 0.00 57.03 56.49 1iur h ASP 54 Cb 0.60 0.15 -0.05 0.00 0.18 0.00 0.00 39.33 40.21 1iur h ASP 54 CO 0.00 -0.14 0.58 0.40 -3.12 0.00 0.00 179.24 176.95 1iur h ILE 55 N -0.15 1.17 0.19 0.35 2.04 -1.99 -0.54 117.51 118.59 1iur h ILE 55 Ca 0.06 -0.39 -0.01 0.00 1.00 0.00 0.00 64.86 65.52 1iur h ILE 55 Cb 0.23 -0.07 0.00 0.00 -0.74 0.00 0.00 36.82 36.24 1iur h ILE 55 CO -0.15 0.21 -0.09 0.00 0.00 0.00 0.00 178.15 178.11 1iur h ALA 56 N 1.35 -0.26 -0.98 1.87 0.00 -1.51 -3.13 119.26 116.61 1iur h ALA 56 Ca 0.35 -0.21 0.17 0.00 0.00 0.00 0.00 54.91 55.22 1iur h ALA 56 Cb -0.04 0.10 -0.09 0.00 0.00 0.00 0.00 17.79 17.76 1iur h ALA 56 CO -0.10 -0.33 0.61 -0.97 0.00 0.00 0.00 179.25 178.46 1iur h ASN 57 N -0.89 0.75 0.34 0.00 -1.24 0.56 0.39 115.58 115.49 1iur h ASN 57 Ca -0.03 0.07 -0.01 0.00 0.71 0.00 0.00 56.30 57.05 1iur h ASN 57 Cb 0.51 -0.07 -0.01 0.00 0.73 0.00 0.00 38.32 39.48 1iur h ASN 57 CO 0.04 0.31 -0.25 -0.08 -1.29 0.00 0.00 177.43 176.17 1iur h GLU 58 N 0.76 -0.56 -0.27 6.67 4.81 -1.15 0.18 114.58 125.01 1iur h GLU 58 Ca 0.54 0.04 -0.14 0.00 -0.13 0.00 0.00 59.36 59.66 1iur h GLU 58 Cb 0.84 0.13 -0.01 0.00 0.63 0.00 0.00 28.75 30.34 1iur h GLU 58 CO -0.31 -0.37 -0.41 0.28 -0.73 0.00 0.00 179.01 177.46 1iur h VAL 59 N -0.58 1.30 -0.74 0.32 2.07 -1.31 -3.06 116.25 114.24 1iur h VAL 59 Ca -0.03 -1.59 -0.05 0.00 0.82 0.00 0.00 66.70 65.85 1iur h VAL 59 Cb 0.50 1.53 -0.03 0.00 -1.52 0.00 0.00 31.29 31.77 1iur h VAL 59 CO 0.00 0.51 0.28 0.15 0.02 0.00 0.00 177.57 178.53 1iur h PHE 60 N 0.53 1.13 0.83 1.57 3.04 -0.07 0.22 116.94 124.18 1iur h PHE 60 Ca 0.04 -0.09 -0.04 0.00 3.98 0.00 0.00 57.97 61.87 1iur h PHE 60 Cb 0.94 -0.34 0.01 0.00 2.56 0.00 0.00 35.95 39.12 1iur h PHE 60 CO 0.04 0.86 -0.40 0.87 -2.02 0.00 0.00 178.31 177.67 1iur h LYS 61 N 1.08 -1.07 -0.71 1.11 1.79 -0.56 0.63 116.57 118.84 1iur h LYS 61 Ca 0.25 0.07 -0.02 0.00 -2.18 0.00 0.00 60.65 58.77 1iur h LYS 61 Cb 0.23 0.24 -0.03 0.00 -1.58 0.00 0.00 32.23 31.09 1iur h LYS 61 CO -0.02 -0.71 0.38 1.25 -1.08 0.00 0.00 179.45 179.27 1iur h HIS 62 N -1.13 0.98 0.09 -1.35 2.76 -1.50 0.11 115.15 115.12 1iur h HIS 62 Ca -0.11 -0.02 -0.00 0.00 -2.20 0.00 0.00 60.37 58.03 1iur h HIS 62 Cb 0.85 -0.31 0.00 0.00 1.55 0.00 0.00 27.41 29.50 1iur h HIS 62 CO -0.01 0.69 -0.04 1.25 -1.30 0.00 0.00 177.93 178.51 1iur h LEU 63 N 1.00 -0.10 -1.52 0.26 5.85 -0.80 0.32 115.31 120.32 1iur h LEU 63 Ca 0.25 -0.33 -0.05 0.00 0.84 0.00 0.00 57.88 58.59 1iur h LEU 63 Cb 0.05 0.03 -0.01 0.00 0.37 0.00 0.00 40.66 41.10 1iur h LEU 63 CO -0.04 0.29 -0.20 -0.61 -0.34 0.00 0.00 178.44 177.54 1iur h GLN 64 N -0.52 0.05 0.00 1.25 4.15 0.43 -2.51 115.11 117.96 1iur h GLN 64 Ca -0.01 -0.01 -0.21 0.00 0.77 0.00 0.00 58.65 59.18 1iur h GLN 64 Cb 0.43 -0.01 -0.03 0.00 0.21 0.00 0.00 27.48 28.08 1iur h GLN 64 CO 0.02 0.26 -1.15 -0.97 -1.93 0.00 0.00 178.83 175.06 1iur h ASN 65 N 0.05 0.00 0.41 -0.69 -1.24 -0.71 -3.30 115.58 110.10 1iur h ASN 65 Ca 0.01 0.00 -0.08 0.00 0.71 0.00 0.00 56.30 56.94 1iur h ASN 65 Cb 0.39 0.00 -0.01 0.00 0.73 0.00 0.00 38.32 39.43 1iur h ASN 65 CO 0.03 0.90 -0.36 -0.33 -1.29 0.00 0.00 177.43 176.38 1iur h GLU 66 N 0.00 0.00 0.15 6.67 5.08 0.08 -2.17 114.58 124.39 1iur h GLU 66 Ca -0.09 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.26 1iur h GLU 66 Cb 1.77 0.00 0.00 0.00 0.50 0.00 0.00 28.75 31.02 1iur h GLU 66 CO 0.10 0.36 -0.07 0.82 -1.00 0.00 0.00 179.01 179.22 1iur h ILE 67 N 0.00 0.00 -0.35 3.13 2.04 -1.57 -2.50 117.51 118.26 1iur h ILE 67 Ca -0.00 -0.04 0.10 0.00 1.00 0.00 0.00 64.86 65.92 1iur h ILE 67 Cb 0.66 0.00 -0.01 0.00 -0.74 0.00 0.00 36.82 36.73 1iur h ILE 67 CO 0.05 0.00 0.27 -0.55 0.00 0.00 0.00 178.15 177.91 1iur h ASN 68 N -0.24 0.00 -0.73 1.72 7.08 -1.69 0.78 115.58 122.50 1iur h ASN 68 Ca -0.02 0.00 -0.02 0.00 -3.08 0.00 0.00 56.30 53.18 1iur h ASN 68 Cb 0.15 0.00 -0.03 0.00 -2.08 0.00 0.00 38.32 36.36 1iur h ASN 68 CO 0.03 0.00 0.39 -0.09 -2.08 0.00 0.00 177.43 175.69 1iur h ARG 69 N 0.00 1.03 0.06 4.14 2.43 -1.35 -0.82 114.38 119.87 1iur h ARG 69 Ca 0.17 -0.13 -0.35 0.00 -0.81 0.00 0.00 59.98 58.87 1iur h ARG 69 Cb 0.70 -0.20 -0.04 0.00 -0.42 0.00 0.00 29.97 30.01 1iur h ARG 69 CO -0.00 0.77 -2.00 1.28 -1.51 0.00 0.00 179.97 178.51 1iur n LEU 70 N -4.46 1.89 -0.27 3.80 4.77 -0.39 -3.83 117.00 118.51 1iur n LEU 70 Ca 0.06 0.21 -0.04 0.00 -0.03 0.00 0.00 56.01 56.22 1iur n LEU 70 Cb 0.10 -0.54 0.07 0.00 -2.33 0.00 0.00 43.42 40.72 1iur n LEU 70 CO 0.38 0.69 1.18 -0.08 -1.33 0.00 0.00 177.39 178.23 1iur h GLU 71 N 0.03 0.95 0.48 3.23 4.22 0.53 -0.69 114.58 123.33 1iur h GLU 71 Ca -0.41 -0.06 -0.02 0.00 0.08 0.00 0.00 59.36 58.95 1iur h GLU 71 Cb 2.03 -0.21 0.00 0.00 0.50 0.00 0.00 28.75 31.07 1iur h GLU 71 CO 0.06 0.63 -0.23 -0.22 -2.18 0.00 0.00 179.01 177.06 1iur h LYS 72 N 0.97 -0.62 -0.14 1.92 3.64 -1.32 -2.71 116.57 118.31 1iur h LYS 72 Ca 0.28 0.04 0.04 0.00 -1.27 0.00 0.00 60.65 59.74 1iur h LYS 72 Cb -0.07 0.14 -0.01 0.00 -0.41 0.00 0.00 32.23 31.89 1iur h LYS 72 CO -0.08 -0.34 0.14 -0.56 -2.27 0.00 0.00 179.45 176.34 1iur h GLN 73 N -0.80 0.00 -1.14 1.90 3.07 -1.63 -0.95 115.11 115.56 1iur h GLN 73 Ca -0.07 0.00 -0.50 0.00 0.09 0.00 0.00 58.65 58.18 1iur h GLN 73 Cb 0.56 0.00 -0.24 0.00 0.08 0.00 0.00 27.48 27.89 1iur h GLN 73 CO 0.11 0.00 0.64 0.00 0.09 0.00 0.00 178.83 179.67 1iur n ALA 74 N -2.37 5.57 0.00 0.06 0.00 -0.28 -4.26 120.51 119.23 1iur n ALA 74 Ca 0.00 -2.61 0.00 0.00 0.00 0.00 0.00 53.44 50.83 1iur n ALA 74 Cb 0.26 -1.53 0.00 0.00 0.00 0.00 0.00 19.45 18.17 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 -0.55 -0.79 -2.02 0.00 7.35 -0.41 -4.96 117.46 116.08 1iur n PHE 75 Ca 0.49 0.00 -0.40 0.00 -0.76 0.00 0.00 57.45 56.78 1iur n PHE 75 Cb 0.90 0.35 -0.02 0.00 0.35 0.00 0.00 39.48 41.06 1iur n PHE 75 CO 0.00 0.00 0.00 1.28 -0.76 0.00 0.00 176.76 177.28 1iur n LEU 76 N -2.20 5.09 -3.00 -2.13 4.32 -0.91 -4.65 117.00 113.53 1iur n LEU 76 Ca 0.00 -3.71 -0.16 0.00 -0.02 0.00 0.00 56.01 52.12 1iur n LEU 76 Cb 0.00 -1.63 -0.02 0.00 -1.62 0.00 0.00 43.42 40.16 1iur n LEU 76 CO 0.00 0.04 -0.06 -0.90 -1.22 0.00 0.00 177.39 175.24 1iur n ASP 77 N 8.56 -1.49 0.00 -1.43 5.75 -1.26 -4.94 116.55 121.74 1iur n ASP 77 Ca 0.49 -2.91 0.00 0.00 -0.01 0.00 0.00 54.79 52.36 1iur n ASP 77 Cb 0.43 0.58 0.00 0.00 -1.03 0.00 0.00 41.12 41.11 1iur n ASP 77 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1iur n GLN 78 N 1.84 0.00 -2.25 0.11 6.02 -1.26 -5.09 117.38 116.75 1iur n GLN 78 Ca 0.17 0.00 -0.42 0.00 -0.01 0.00 0.00 57.00 56.74 1iur n GLN 78 Cb 0.57 -0.08 -0.03 0.00 1.02 0.00 0.00 30.24 31.72 1iur n GLN 78 CO 0.00 0.00 0.00 -0.80 -1.01 0.00 0.00 177.06 175.25 1iur s ASN 79 N -3.38 6.90 -0.04 1.08 0.02 -1.26 -5.02 114.94 113.23 1iur s ASN 79 Ca 0.00 2.23 0.07 0.00 -1.02 0.00 0.00 52.86 54.14 1iur s ASN 79 Cb 0.00 -2.58 -0.01 0.00 0.02 0.00 0.00 41.25 38.67 1iur s ASN 79 CO 0.00 -0.59 -0.25 0.00 0.02 0.00 0.00 177.10 176.28 1iur s ALA 80 N 1.07 2.13 -0.57 0.60 0.00 -1.26 -5.09 121.76 118.64 1iur s ALA 80 Ca 0.63 -1.06 -0.28 0.00 0.00 0.00 0.00 51.96 51.25 1iur s ALA 80 Cb -0.35 -0.62 0.03 0.00 0.00 0.00 0.00 23.12 22.19 1iur s ALA 80 CO 0.30 0.45 1.21 -0.51 0.00 0.00 0.00 175.76 177.21 1iur s ASP 81 N -0.32 6.44 -0.34 0.00 1.01 -1.26 -4.91 116.67 117.29 1iur s ASP 81 Ca 0.01 0.15 0.02 0.00 0.71 0.00 0.00 52.55 53.44 1iur s ASP 81 Cb -0.12 -2.55 0.19 0.00 1.01 0.00 0.00 42.92 41.44 1iur s ASP 81 CO 0.02 -1.48 0.75 -0.60 0.21 0.00 0.00 175.17 174.07 1iur s ARG 82 N 4.96 0.54 0.31 8.23 3.52 -1.26 -5.17 118.95 130.08 1iur s ARG 82 Ca 0.44 0.07 -0.10 0.00 -0.13 0.00 0.00 55.73 56.02 1iur s ARG 82 Cb -0.08 0.13 0.01 0.00 -1.56 0.00 0.00 34.95 33.45 1iur s ARG 82 CO 0.26 -0.86 0.54 0.00 -0.81 0.00 0.00 175.30 174.43 1iur s ALA 83 N 2.32 0.01 0.19 6.12 0.00 -1.26 -5.19 121.76 123.95 1iur s ALA 83 Ca 0.16 -1.08 0.00 0.00 0.00 0.00 0.00 51.96 51.04 1iur s ALA 83 Cb -0.04 1.02 -0.04 0.00 0.00 0.00 0.00 23.12 24.06 1iur s ALA 83 CO -0.16 -0.86 0.07 0.45 0.00 0.00 0.00 175.76 175.25 1iur s SER 84 N -3.11 0.77 -0.30 0.00 0.15 -1.26 -5.15 113.70 104.81 1iur s SER 84 Ca 0.24 -1.28 -0.09 0.00 0.70 0.00 0.00 55.95 55.51 1iur s SER 84 Cb -0.02 0.23 0.18 0.00 -1.71 0.00 0.00 66.02 64.70 1iur s SER 84 CO 0.14 -0.71 0.96 -0.60 1.20 0.00 0.00 173.24 174.23 1iur s ARG 85 N -4.03 0.25 0.13 5.44 3.00 -1.26 -5.05 118.95 117.43 1iur s ARG 85 Ca 0.31 0.36 0.00 0.00 -1.00 0.00 0.00 55.73 55.40 1iur s ARG 85 Cb 0.07 0.19 0.00 0.00 0.00 0.00 0.00 34.95 35.21 1iur s ARG 85 CO 0.08 -0.35 0.00 0.54 0.00 0.00 0.00 175.30 175.57 1iur n ARG 86 N 5.35 0.00 -1.34 5.12 3.00 -1.26 -4.87 116.66 122.67 1iur n ARG 86 Ca -0.00 0.00 -0.21 0.00 -0.01 0.00 0.00 57.85 57.63 1iur n ARG 86 Cb 0.55 -0.28 0.11 0.00 0.00 0.00 0.00 32.46 32.84 1iur n ARG 86 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.63 175.26 1iur n THR 87 N -3.32 2.93 1.05 0.55 5.66 -1.26 -5.41 114.28 114.48 1iur n THR 87 Ca 0.00 -3.12 0.12 0.00 -3.05 0.00 0.00 64.05 58.00 1iur n THR 87 Cb 0.00 -0.80 0.15 0.00 -1.55 0.00 0.00 70.33 68.13 1iur n THR 87 CO 0.00 0.00 0.00 0.33 -3.05 0.00 0.00 175.07 172.35