#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iur s HIS 2 N 0.00 1.38 -1.90 3.17 -3.43 -1.26 -4.74 115.29 108.51 1iur s HIS 2 Ca 0.00 -0.47 0.00 0.00 -0.80 0.00 0.00 55.06 53.79 1iur s HIS 2 Cb 0.00 -1.01 0.00 0.00 -1.43 0.00 0.00 32.58 30.14 1iur s HIS 2 CO 0.00 -0.24 0.00 0.72 -2.00 0.00 0.00 174.74 173.22 1iur n HIS 3 N 3.68 -0.63 -2.44 0.38 -0.00 -1.26 -1.47 115.22 113.49 1iur n HIS 3 Ca -0.22 0.00 -0.17 0.00 -0.00 0.00 0.00 57.72 57.33 1iur n HIS 3 Cb 0.52 -3.69 -0.01 0.00 -0.00 0.00 0.00 29.99 26.81 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 -3.30 -1.23 -3.01 4.41 -0.00 -1.26 -4.93 115.22 105.91 1iur n HIS 4 Ca -0.23 0.01 -0.40 0.00 -0.00 0.00 0.00 57.72 57.10 1iur n HIS 4 Cb 0.68 -3.38 -0.05 0.00 -0.00 0.00 0.00 29.99 27.24 1iur n HIS 4 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 1iur s HIS 5 N -2.83 3.51 0.19 4.41 5.65 -0.54 -5.06 115.29 120.61 1iur s HIS 5 Ca 0.01 1.22 0.09 0.00 0.25 0.00 0.00 55.06 56.63 1iur s HIS 5 Cb -0.00 -2.86 -0.04 0.00 -1.18 0.00 0.00 32.58 28.49 1iur s HIS 5 CO 0.01 -0.03 -0.11 -1.58 -0.65 0.00 0.00 174.74 172.38 1iur s HIS 6 N 1.30 2.60 0.40 3.88 5.65 -1.26 -4.56 115.29 123.29 1iur s HIS 6 Ca 0.37 -0.24 0.03 0.00 0.25 0.00 0.00 55.06 55.47 1iur s HIS 6 Cb -0.17 -1.26 -0.01 0.00 -1.18 0.00 0.00 32.58 29.96 1iur s HIS 6 CO 0.16 0.52 0.58 -1.01 -0.65 0.00 0.00 174.74 174.33 1iur s HIS 7 N -1.74 3.17 0.18 3.88 4.02 -1.26 -5.12 115.29 118.43 1iur s HIS 7 Ca 0.25 0.02 -0.24 0.00 1.02 0.00 0.00 55.06 56.11 1iur s HIS 7 Cb -0.09 -2.16 0.06 0.00 -1.02 0.00 0.00 32.58 29.37 1iur s HIS 7 CO 0.15 -0.20 0.94 -1.17 1.02 0.00 0.00 174.74 175.48 1iur s LEU 8 N -4.38 -0.15 -0.14 0.89 0.20 -1.26 -5.11 118.68 108.74 1iur s LEU 8 Ca 0.47 -0.50 -0.10 0.00 0.69 0.00 0.00 54.13 54.69 1iur s LEU 8 Cb -0.10 2.23 0.04 0.00 -0.43 0.00 0.00 46.19 47.93 1iur s LEU 8 CO 0.35 -0.99 0.20 0.52 -0.29 0.00 0.00 176.35 176.13 1iur n VAL 9 N -0.50-10.86 -0.47 1.68 0.31 -1.26 -4.98 118.33 102.24 1iur n VAL 9 Ca -0.06 2.22 -0.16 0.00 -0.01 0.00 0.00 64.34 66.33 1iur n VAL 9 Cb 0.60 -5.90 0.16 0.00 -0.91 0.00 0.00 33.84 27.79 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 1.35 -2.61 0.12 5.55 -0.02 -1.26 -5.02 135.00 133.11 1iur n PRO 10 Ca -0.33 -0.77 0.00 0.00 -2.02 0.00 0.00 63.50 60.37 1iur n PRO 10 Cb 0.51 -1.49 0.00 0.00 -0.02 0.00 0.00 33.50 32.50 1iur n PRO 10 CO 0.00 0.00 0.00 -2.13 1.98 0.00 0.00 175.50 175.35 1iur n ARG 11 N -2.14 0.00 -1.19 -0.52 0.63 -1.26 -4.96 116.66 107.21 1iur n ARG 11 Ca 0.07 0.00 0.04 0.00 -0.92 0.00 0.00 57.85 57.04 1iur n ARG 11 Cb 0.32 -0.05 0.05 0.00 0.45 0.00 0.00 32.46 33.23 1iur n ARG 11 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1iur n GLY 12 N 1.70 1.76 3.36 5.14 0.00 -1.26 -4.98 105.19 110.91 1iur n GLY 12 Ca 0.00 -0.84 -0.24 0.00 0.00 0.00 0.00 46.02 44.94 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 0.11 -6.26 -0.13 1.61 7.64 -1.26 -4.91 113.62 110.44 1iur n SER 13 Ca 0.08 -0.44 -0.22 0.00 1.01 0.00 0.00 58.87 59.30 1iur n SER 13 Cb 1.01 -4.98 -0.11 0.00 -1.01 0.00 0.00 64.21 59.12 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 -4.80 1.52 -0.02 0.44 2.08 -1.26 -3.94 119.36 113.38 1iur n ILE 14 Ca -0.04 -0.50 -0.16 0.00 0.56 0.00 0.00 62.75 62.61 1iur n ILE 14 Cb 0.59 -1.60 -0.11 0.00 -0.75 0.00 0.00 39.64 37.76 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 -0.35 0.36 -1.34 1.39 -0.00 -1.99 -2.98 115.31 110.40 1iur h LEU 15 Ca -0.61 -0.74 0.01 0.00 -0.00 0.00 0.00 57.88 56.54 1iur h LEU 15 Cb 1.80 -0.11 -0.03 0.00 -0.00 0.00 0.00 40.66 42.31 1iur h LEU 15 CO -0.20 1.05 0.45 0.07 -0.00 0.00 0.00 178.44 179.82 1iur h LYS 16 N -0.30 0.87 -0.52 1.13 2.10 -1.98 -1.45 116.57 116.43 1iur h LYS 16 Ca -0.04 -0.05 -0.09 0.00 -2.00 0.00 0.00 60.65 58.46 1iur h LYS 16 Cb 1.10 -0.20 -0.02 0.00 -0.90 0.00 0.00 32.23 32.21 1iur h LYS 16 CO 0.08 0.58 -0.04 1.49 -2.00 0.00 0.00 179.45 179.55 1iur h GLU 17 N 0.90 0.90 0.00 0.07 4.81 -1.68 -2.19 114.58 117.39 1iur h GLU 17 Ca 0.26 -0.28 -0.07 0.00 -0.13 0.00 0.00 59.36 59.13 1iur h GLU 17 Cb -0.06 -0.08 -0.01 0.00 0.63 0.00 0.00 28.75 29.22 1iur h GLU 17 CO -0.06 0.92 -0.36 0.28 -0.73 0.00 0.00 179.01 179.07 1iur h VAL 18 N 0.82 0.85 0.00 0.32 2.07 -1.19 -2.54 116.25 116.59 1iur h VAL 18 Ca 0.15 -1.46 -0.01 0.00 0.82 0.00 0.00 66.70 66.19 1iur h VAL 18 Cb 0.55 1.90 -0.00 0.00 -1.52 0.00 0.00 31.29 32.21 1iur h VAL 18 CO 0.03 0.35 -0.11 0.74 0.02 0.00 0.00 177.57 178.60 1iur h THR 19 N 0.00 0.11 0.01 2.57 2.02 -0.89 -3.03 112.91 113.70 1iur h THR 19 Ca -0.00 -1.15 -0.28 0.00 0.77 0.00 0.00 66.41 65.75 1iur h THR 19 Cb 0.87 2.03 -0.04 0.00 -1.74 0.00 0.00 68.15 69.27 1iur h THR 19 CO 0.05 0.06 -1.53 -1.28 0.37 0.00 0.00 175.52 173.18 1iur h SER 20 N 0.00 0.04 0.07 4.18 0.87 -1.15 -3.29 113.55 114.28 1iur h SER 20 Ca -0.00 -0.07 -0.21 0.00 -1.23 0.00 0.00 61.79 60.28 1iur h SER 20 Cb 1.05 -0.01 0.00 0.00 -0.44 0.00 0.00 62.40 63.00 1iur h SER 20 CO 0.01 1.06 -0.78 -0.37 -0.53 0.00 0.00 176.83 176.22 1iur h VAL 21 N 0.01 1.33 -0.41 2.23 -1.51 -1.51 -2.16 116.25 114.24 1iur h VAL 21 Ca -0.22 -2.10 -0.02 0.00 -1.23 0.00 0.00 66.70 63.13 1iur h VAL 21 Cb 1.96 2.09 -0.02 0.00 -2.13 0.00 0.00 31.29 33.19 1iur h VAL 21 CO 0.10 0.65 0.17 1.62 -1.23 0.00 0.00 177.57 178.87 1iur h VAL 22 N 0.39 1.19 0.00 7.19 3.04 -1.67 0.77 116.25 127.17 1iur h VAL 22 Ca -0.05 -0.59 -0.10 0.00 -1.01 0.00 0.00 66.70 64.95 1iur h VAL 22 Cb 1.39 0.83 -0.01 0.00 -2.01 0.00 0.00 31.29 31.48 1iur h VAL 22 CO 0.15 0.22 -0.48 1.05 -1.01 0.00 0.00 177.57 177.50 1iur h GLU 23 N 0.51 0.00 0.00 4.17 4.11 -1.62 -1.78 114.58 119.97 1iur h GLU 23 Ca 0.14 0.00 -0.02 0.00 0.07 0.00 0.00 59.36 59.55 1iur h GLU 23 Cb 0.18 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.43 1iur h GLU 23 CO -0.01 0.48 -0.72 1.96 0.07 0.00 0.00 179.01 180.78 1iur h GLN 24 N 0.00 0.00 0.00 1.06 1.08 -1.01 -3.30 115.11 112.93 1iur h GLN 24 Ca -0.00 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 1iur h GLN 24 Cb 0.95 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.38 1iur h GLN 24 CO 0.06 0.04 -0.69 0.00 -0.95 0.00 0.00 178.83 177.29 1iur n ALA 25 N -2.17 3.87 -0.55 3.87 0.00 0.27 -4.05 120.51 121.74 1iur n ALA 25 Ca 0.01 -0.42 -0.10 0.00 0.00 0.00 0.00 53.44 52.92 1iur n ALA 25 Cb 0.57 -1.01 0.19 0.00 0.00 0.00 0.00 19.45 19.20 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 -1.55 2.01 -0.54 0.00 -0.00 -0.69 -3.83 117.44 112.84 1iur n TRP 26 Ca 0.05 -1.16 0.00 0.00 -0.00 0.00 0.00 57.50 56.38 1iur n TRP 26 Cb 0.34 -0.64 0.00 0.00 -0.00 0.00 0.00 31.31 31.01 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 -0.31 1.16 -4.07 5.87 -0.00 -1.26 -5.06 118.16 114.50 1iur n LYS 27 Ca 0.36 -0.87 -0.25 0.00 -0.00 0.00 0.00 58.31 57.55 1iur n LYS 27 Cb 1.22 -0.73 -0.05 0.00 -0.00 0.00 0.00 35.03 35.48 1iur n LYS 27 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 1iur s LEU 28 N -0.41 3.90 0.06 -5.58 1.43 -1.25 -5.06 118.68 111.78 1iur s LEU 28 Ca 0.00 -0.11 -0.24 0.00 -1.03 0.00 0.00 54.13 52.75 1iur s LEU 28 Cb 0.00 -2.48 -0.11 0.00 0.03 0.00 0.00 46.19 43.63 1iur s LEU 28 CO 0.00 0.04 1.38 1.55 0.23 0.00 0.00 176.35 179.54 1iur h PRO 29 N 2.11 -0.59 0.00 1.29 0.13 -1.97 -3.44 132.00 129.52 1iur h PRO 29 Ca -0.48 0.04 0.00 0.00 -0.87 0.00 0.00 66.00 64.69 1iur h PRO 29 Cb 1.21 0.13 0.00 0.00 0.13 0.00 0.00 31.00 32.47 1iur h PRO 29 CO 0.63 -0.40 0.00 -0.85 -0.23 0.00 0.00 178.00 177.16 1iur n GLU 30 N -4.49 0.00 0.14 0.86 0.28 -1.26 -4.92 120.64 111.26 1iur n GLU 30 Ca -0.07 0.00 -0.09 0.00 -0.16 0.00 0.00 57.16 56.84 1iur n GLU 30 Cb 0.30 0.00 -0.05 0.00 1.43 0.00 0.00 31.44 33.12 1iur n GLU 30 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 177.13 177.74 1iur h SER 31 N 0.00 -0.66 0.87 -1.84 0.02 -2.00 -1.65 113.55 108.29 1iur h SER 31 Ca 0.00 0.05 -0.06 0.00 -0.84 0.00 0.00 61.79 60.95 1iur h SER 31 Cb 0.00 0.21 -0.01 0.00 0.14 0.00 0.00 62.40 62.75 1iur h SER 31 CO 0.00 -0.32 -0.27 -0.33 -1.14 0.00 0.00 176.83 174.78 1iur h GLU 32 N -0.48 0.00 0.00 3.45 5.08 -1.95 -3.12 114.58 117.55 1iur h GLU 32 Ca -0.03 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.33 1iur h GLU 32 Cb 0.42 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.67 1iur h GLU 32 CO -0.03 0.27 0.00 -2.13 -1.00 0.00 0.00 179.01 176.12 1iur n ARG 33 N -3.45 0.00 0.24 2.33 0.63 -1.06 -2.50 116.66 112.84 1iur n ARG 33 Ca -0.00 0.55 0.18 0.00 -0.92 0.00 0.00 57.85 57.66 1iur n ARG 33 Cb 0.44 -1.50 0.87 0.00 0.45 0.00 0.00 32.46 32.73 1iur n ARG 33 CO 0.00 0.00 0.00 0.87 -2.51 0.00 0.00 177.63 175.99 1iur h LYS 34 N 0.00 0.00 -0.65 -0.14 1.57 -1.41 -0.82 116.57 115.12 1iur h LYS 34 Ca 0.00 0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 58.74 1iur h LYS 34 Cb 0.00 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.28 1iur h LYS 34 CO 0.00 0.00 0.23 0.87 -0.57 0.00 0.00 179.45 179.98 1iur h LYS 35 N 0.00 0.98 -0.50 3.15 1.57 -1.42 0.61 116.57 120.95 1iur h LYS 35 Ca 0.07 -0.18 -0.05 0.00 -1.87 0.00 0.00 60.65 58.62 1iur h LYS 35 Cb 0.56 -0.16 -0.02 0.00 0.08 0.00 0.00 32.23 32.69 1iur h LYS 35 CO -0.00 0.82 0.11 0.82 -0.57 0.00 0.00 179.45 180.63 1iur h ILE 36 N 0.95 1.24 0.00 1.86 1.08 -0.86 -2.53 117.51 119.26 1iur h ILE 36 Ca 0.22 -0.87 -0.21 0.00 -0.39 0.00 0.00 64.86 63.60 1iur h ILE 36 Cb 0.23 0.84 -0.03 0.00 -3.07 0.00 0.00 36.82 34.80 1iur h ILE 36 CO -0.01 0.31 -1.03 0.40 -0.69 0.00 0.00 178.15 177.13 1iur h ILE 37 N 0.70 1.68 -0.03 -0.67 5.03 -1.55 -3.10 117.51 119.57 1iur h ILE 37 Ca 0.16 -3.39 -0.03 0.00 -0.12 0.00 0.00 64.86 61.47 1iur h ILE 37 Cb 0.35 2.83 -0.01 0.00 -3.03 0.00 0.00 36.82 36.97 1iur h ILE 37 CO 0.00 0.96 -0.14 -0.09 -0.68 0.00 0.00 178.15 178.20 1iur h ARG 38 N 0.00 0.04 0.07 2.37 2.43 0.36 -0.36 114.38 119.28 1iur h ARG 38 Ca -0.02 -0.01 -0.10 0.00 -0.81 0.00 0.00 59.98 59.04 1iur h ARG 38 Cb 1.78 -0.01 0.01 0.00 -0.42 0.00 0.00 29.97 31.34 1iur h ARG 38 CO 0.13 0.19 -0.46 0.00 -1.51 0.00 0.00 179.97 178.31 1iur h ARG 39 N 0.04 0.15 -0.49 0.20 -0.00 -1.49 -2.75 114.38 110.04 1iur h ARG 39 Ca 0.01 -0.25 -0.00 0.00 -0.50 0.00 0.00 59.98 59.24 1iur h ARG 39 Cb 0.28 0.09 -0.02 0.00 0.00 0.00 0.00 29.97 30.32 1iur h ARG 39 CO 0.02 1.12 0.30 -0.07 0.00 0.00 0.00 179.97 181.34 1iur h LEU 40 N -0.69 0.58 -1.14 3.04 -0.00 -1.44 -2.18 115.31 113.48 1iur h LEU 40 Ca -0.09 -0.05 -0.08 0.00 -0.00 0.00 0.00 57.88 57.66 1iur h LEU 40 Cb 1.33 -0.15 -0.01 0.00 -0.00 0.00 0.00 40.66 41.83 1iur h LEU 40 CO 0.06 0.45 -0.32 0.22 -0.00 0.00 0.00 178.44 178.86 1iur h TYR 41 N 0.65 0.21 -0.90 1.13 5.03 -1.20 -0.74 116.97 121.16 1iur h TYR 41 Ca 0.18 -0.05 -0.53 0.00 2.58 0.00 0.00 58.73 60.91 1iur h TYR 41 Cb -0.03 -0.05 -0.27 0.00 1.55 0.00 0.00 36.73 37.93 1iur h TYR 41 CO -0.03 0.50 0.69 1.28 -1.32 0.00 0.00 178.16 179.27 1iur n LEU 42 N -4.11 6.88 0.00 2.82 4.77 -0.89 -4.15 117.00 122.32 1iur n LEU 42 Ca -0.01 -3.72 0.00 0.00 -0.03 0.00 0.00 56.01 52.25 1iur n LEU 42 Cb 0.40 -0.89 0.00 0.00 -2.33 0.00 0.00 43.42 40.60 1iur n LEU 42 CO 0.40 1.19 0.00 1.17 -1.33 0.00 0.00 177.39 178.82 1iur n LYS 43 N -0.86 0.00 -0.97 3.23 0.00 -0.87 -4.89 118.16 113.81 1iur n LYS 43 Ca 0.55 0.00 -0.20 0.00 0.00 0.00 0.00 58.31 58.67 1iur n LYS 43 Cb 1.16 -0.23 0.12 0.00 0.00 0.00 0.00 35.03 36.08 1iur n LYS 43 CO 0.00 0.00 0.00 0.91 0.00 0.00 0.00 177.40 178.31 1iur n TRP 44 N -1.74 2.35 -2.95 5.64 7.02 -0.31 -4.94 117.44 122.51 1iur n TRP 44 Ca 0.00 -1.71 -0.41 0.00 -1.02 0.00 0.00 57.50 54.36 1iur n TRP 44 Cb 0.00 -0.86 -0.04 0.00 -2.42 0.00 0.00 31.31 27.98 1iur n TRP 44 CO 0.00 0.00 0.00 -1.58 -2.02 0.00 0.00 177.69 174.09 1iur s HIS 45 N -2.57 3.49 0.50 -5.99 2.46 -1.26 -4.71 115.29 107.22 1iur s HIS 45 Ca 0.44 1.25 0.33 0.00 0.47 0.00 0.00 55.06 57.55 1iur s HIS 45 Cb 0.37 -2.93 1.79 0.00 -0.13 0.00 0.00 32.58 31.68 1iur s HIS 45 CO 0.07 -0.10 2.19 -1.00 -2.47 0.00 0.00 174.74 173.43 1iur h PRO 46 N 7.11 0.00 -0.78 2.88 0.13 -1.90 -2.61 132.00 136.83 1iur h PRO 46 Ca -0.34 0.00 0.15 0.00 -0.87 0.00 0.00 66.00 64.93 1iur h PRO 46 Cb 1.16 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.24 1iur h PRO 46 CO 0.79 0.05 0.52 -0.44 -0.23 0.00 0.00 178.00 178.69 1iur h ASP 47 N 0.00 0.43 -0.94 1.44 3.32 -1.96 0.13 116.42 118.84 1iur h ASP 47 Ca -0.00 0.03 -0.49 0.00 0.02 0.00 0.00 57.03 56.58 1iur h ASP 47 Cb 0.17 -0.06 -0.29 0.00 0.22 0.00 0.00 39.33 39.37 1iur h ASP 47 CO 0.01 0.22 0.59 0.29 -1.72 0.00 0.00 179.24 178.63 1iur n LYS 48 N -4.49 2.22 -3.41 3.56 4.76 -0.98 -4.68 118.16 115.14 1iur n LYS 48 Ca 0.15 -3.04 -0.27 0.00 -2.87 0.00 0.00 58.31 52.29 1iur n LYS 48 Cb 0.52 -2.15 -0.10 0.00 -1.84 0.00 0.00 35.03 31.47 1iur n LYS 48 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 1iur n ASN 49 N -1.14 -0.03 0.27 4.39 3.02 0.46 -4.97 115.26 117.26 1iur n ASN 49 Ca 0.58 -2.50 0.12 0.00 -0.03 0.00 0.00 54.58 52.74 1iur n ASN 49 Cb 1.60 -0.58 0.77 0.00 -0.61 0.00 0.00 39.78 40.95 1iur n ASN 49 CO 0.00 0.00 0.00 -0.65 -2.62 0.00 0.00 177.26 173.99 1iur h PRO 50 N 5.38 0.00 0.00 3.52 0.11 -1.83 -3.23 132.00 135.94 1iur h PRO 50 Ca 0.23 0.00 -0.19 0.00 0.11 0.00 0.00 66.00 66.16 1iur h PRO 50 Cb 0.89 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 31.97 1iur h PRO 50 CO 0.42 0.00 -1.63 -0.85 -0.21 0.00 0.00 178.00 175.73 1iur n GLU 51 N -4.21 0.25 -1.67 1.05 0.28 -1.26 -4.74 120.64 110.33 1iur n GLU 51 Ca -0.03 0.10 -0.40 0.00 -0.16 0.00 0.00 57.16 56.67 1iur n GLU 51 Cb 0.10 -0.97 -0.02 0.00 1.43 0.00 0.00 31.44 31.99 1iur n GLU 51 CO 0.00 0.00 0.00 0.27 -0.16 0.00 0.00 177.13 177.24 1iur n ASN 52 N -3.37 8.03 0.08 -1.84 6.94 -1.24 -4.46 115.26 119.38 1iur n ASN 52 Ca -0.22 -2.85 0.12 0.00 -0.02 0.00 0.00 54.58 51.60 1iur n ASN 52 Cb 0.67 -1.48 0.08 0.00 -2.36 0.00 0.00 39.78 36.69 1iur n ASN 52 CO 0.00 0.00 0.00 1.12 -1.03 0.00 0.00 177.26 177.35 1iur h HIS 53 N 4.92 0.00 0.17 -2.53 2.07 -1.85 -3.29 115.15 114.65 1iur h HIS 53 Ca 0.76 0.00 -0.34 0.00 -2.85 0.00 0.00 60.37 57.94 1iur h HIS 53 Cb 0.33 0.00 0.01 0.00 2.57 0.00 0.00 27.41 30.31 1iur h HIS 53 CO 1.71 0.00 -1.73 0.22 -3.07 0.00 0.00 177.93 175.07 1iur h ASP 54 N 0.00 0.57 -0.45 3.10 3.58 -1.91 -3.16 116.42 118.14 1iur h ASP 54 Ca 0.00 -0.85 -0.05 0.00 0.42 0.00 0.00 57.03 56.54 1iur h ASP 54 Cb 0.86 -0.18 -0.02 0.00 1.72 0.00 0.00 39.33 41.71 1iur h ASP 54 CO 0.00 1.72 0.07 0.40 -2.88 0.00 0.00 179.24 178.55 1iur h ILE 55 N 0.10 1.25 -0.23 2.25 1.08 -1.92 -2.18 117.51 117.86 1iur h ILE 55 Ca -0.33 -0.91 -0.01 0.00 -0.39 0.00 0.00 64.86 63.22 1iur h ILE 55 Cb 2.08 0.96 -0.01 0.00 -3.07 0.00 0.00 36.82 36.79 1iur h ILE 55 CO 0.17 0.32 0.08 0.00 -0.69 0.00 0.00 178.15 178.03 1iur h ALA 56 N 0.95 0.30 -0.55 1.87 0.00 -1.71 -2.23 119.26 117.88 1iur h ALA 56 Ca 0.14 -0.12 0.03 0.00 0.00 0.00 0.00 54.91 54.95 1iur h ALA 56 Cb 0.39 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.06 1iur h ALA 56 CO 0.01 -0.10 0.36 -0.97 0.00 0.00 0.00 179.25 178.55 1iur h ASN 57 N 0.21 0.57 -0.13 0.00 -1.24 -1.50 0.20 115.58 113.68 1iur h ASN 57 Ca 0.07 -0.01 -0.02 0.00 0.71 0.00 0.00 56.30 57.05 1iur h ASN 57 Cb 0.19 -0.13 -0.00 0.00 0.73 0.00 0.00 38.32 39.11 1iur h ASN 57 CO -0.01 0.40 -0.01 -0.08 -1.29 0.00 0.00 177.43 176.44 1iur h GLU 58 N 0.66 0.23 -0.05 6.67 4.57 -1.09 -1.77 114.58 123.80 1iur h GLU 58 Ca 0.22 -0.08 -0.12 0.00 -1.18 0.00 0.00 59.36 58.20 1iur h GLU 58 Cb 0.05 -0.02 -0.01 0.00 -0.16 0.00 0.00 28.75 28.61 1iur h GLU 58 CO -0.05 0.48 -0.51 0.28 -1.18 0.00 0.00 179.01 178.03 1iur h VAL 59 N -0.05 1.36 -0.40 0.32 2.07 -0.94 -3.04 116.25 115.57 1iur h VAL 59 Ca 0.04 -1.76 -0.12 0.00 0.82 0.00 0.00 66.70 65.68 1iur h VAL 59 Cb 0.39 1.89 -0.01 0.00 -1.52 0.00 0.00 31.29 32.03 1iur h VAL 59 CO 0.01 0.51 -0.22 0.15 0.02 0.00 0.00 177.57 178.04 1iur h PHE 60 N 0.11 0.91 -0.92 1.57 3.04 -0.53 0.30 116.94 121.42 1iur h PHE 60 Ca 0.00 -0.21 0.02 0.00 3.98 0.00 0.00 57.97 61.76 1iur h PHE 60 Cb 0.94 -0.22 -0.05 0.00 2.56 0.00 0.00 35.95 39.18 1iur h PHE 60 CO 0.01 0.95 0.60 0.87 -2.02 0.00 0.00 178.31 178.72 1iur h LYS 61 N 0.70 1.17 0.02 1.11 1.57 -1.20 -0.69 116.57 119.26 1iur h LYS 61 Ca 0.10 -0.07 -0.23 0.00 -1.87 0.00 0.00 60.65 58.57 1iur h LYS 61 Cb 0.74 -0.26 -0.03 0.00 0.08 0.00 0.00 32.23 32.76 1iur h LYS 61 CO 0.06 0.78 -1.14 1.25 -0.57 0.00 0.00 179.45 179.83 1iur h HIS 62 N 1.21 0.09 0.00 -1.35 2.76 -1.52 -2.21 115.15 114.13 1iur h HIS 62 Ca 0.35 -0.07 -0.07 0.00 -2.20 0.00 0.00 60.37 58.38 1iur h HIS 62 Cb -0.08 -0.00 -0.01 0.00 1.55 0.00 0.00 27.41 28.86 1iur h HIS 62 CO -0.01 1.06 -0.34 1.25 -1.30 0.00 0.00 177.93 178.59 1iur h LEU 63 N 0.01 0.00 0.08 0.26 5.85 -0.46 -2.53 115.31 118.52 1iur h LEU 63 Ca -0.07 0.00 -0.35 0.00 0.84 0.00 0.00 57.88 58.31 1iur h LEU 63 Cb 1.84 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 42.84 1iur h LEU 63 CO 0.14 0.34 -1.95 0.00 -0.34 0.00 0.00 178.44 176.63 1iur n GLN 64 N -4.00 0.72 -0.22 1.25 1.13 -0.31 -4.05 117.38 111.90 1iur n GLN 64 Ca -0.02 0.26 -0.05 0.00 -1.94 0.00 0.00 57.00 55.26 1iur n GLN 64 Cb 0.39 -1.72 0.06 0.00 0.11 0.00 0.00 30.24 29.08 1iur n GLN 64 CO 0.00 0.00 0.00 -0.97 -1.44 0.00 0.00 177.06 174.65 1iur h ASN 65 N 0.05 0.64 0.06 1.08 -1.24 -1.33 -1.36 115.58 113.47 1iur h ASN 65 Ca -0.40 -0.00 -0.01 0.00 0.71 0.00 0.00 56.30 56.61 1iur h ASN 65 Cb 2.03 -0.14 -0.00 0.00 0.73 0.00 0.00 38.32 40.94 1iur h ASN 65 CO 0.08 0.45 -0.03 -0.33 -1.29 0.00 0.00 177.43 176.30 1iur h GLU 66 N 0.77 0.00 0.31 6.67 5.08 -1.63 -2.09 114.58 123.69 1iur h GLU 66 Ca 0.25 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.59 1iur h GLU 66 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.26 1iur h GLU 66 CO -0.09 0.03 -0.15 0.82 -1.00 0.00 0.00 179.01 178.62 1iur h ILE 67 N 0.00 0.00 -0.42 3.13 1.08 -1.39 -2.46 117.51 117.45 1iur h ILE 67 Ca -0.00 -0.06 0.11 0.00 -0.39 0.00 0.00 64.86 64.51 1iur h ILE 67 Cb 0.07 0.00 -0.02 0.00 -3.07 0.00 0.00 36.82 33.80 1iur h ILE 67 CO 0.00 0.00 0.30 -0.55 -0.69 0.00 0.00 178.15 177.21 1iur h ASN 68 N -0.48 0.08 -0.36 1.72 -1.07 -1.48 0.68 115.58 114.68 1iur h ASN 68 Ca -0.04 0.00 0.01 0.00 0.07 0.00 0.00 56.30 56.34 1iur h ASN 68 Cb 0.32 -0.01 -0.02 0.00 -2.07 0.00 0.00 38.32 36.53 1iur h ASN 68 CO 0.07 0.05 0.22 -0.09 0.07 0.00 0.00 177.43 177.75 1iur h ARG 69 N 0.09 0.44 0.08 4.14 2.43 -1.31 0.41 114.38 120.67 1iur h ARG 69 Ca 0.20 -0.03 -0.26 0.00 -0.81 0.00 0.00 59.98 59.09 1iur h ARG 69 Cb 0.68 -0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 30.11 1iur h ARG 69 CO -0.02 0.29 -1.35 -0.07 -1.51 0.00 0.00 179.97 177.32 1iur h LEU 70 N 0.46 0.26 -2.04 3.80 3.38 -0.80 -3.17 115.31 117.20 1iur h LEU 70 Ca 0.13 -0.79 0.11 0.00 0.09 0.00 0.00 57.88 57.43 1iur h LEU 70 Cb -0.03 -0.08 -0.02 0.00 0.09 0.00 0.00 40.66 40.62 1iur h LEU 70 CO -0.04 1.57 0.29 -0.08 0.09 0.00 0.00 178.44 180.27 1iur h GLU 71 N -0.49 0.00 0.11 1.13 4.22 0.30 0.31 114.58 120.16 1iur h GLU 71 Ca -0.31 0.00 -0.01 0.00 0.08 0.00 0.00 59.36 59.12 1iur h GLU 71 Cb 1.62 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.88 1iur h GLU 71 CO -0.01 0.00 -0.05 -0.22 -2.18 0.00 0.00 179.01 176.55 1iur h LYS 72 N 0.00 -0.14 -0.75 1.92 3.11 -1.04 -3.18 116.57 116.49 1iur h LYS 72 Ca 0.18 0.01 0.06 0.00 -2.81 0.00 0.00 60.65 58.09 1iur h LYS 72 Cb 0.77 0.03 -0.06 0.00 -1.00 0.00 0.00 32.23 31.97 1iur h LYS 72 CO -0.00 -0.09 0.45 -0.56 -2.81 0.00 0.00 179.45 176.44 1iur h GLN 73 N -1.04 0.80 -0.32 1.90 3.07 -1.47 -0.55 115.11 117.50 1iur h GLN 73 Ca -0.01 -0.05 0.09 0.00 0.09 0.00 0.00 58.65 58.77 1iur h GLN 73 Cb 0.12 -0.18 -0.01 0.00 0.08 0.00 0.00 27.48 27.48 1iur h GLN 73 CO 0.02 0.53 0.23 0.00 0.09 0.00 0.00 178.83 179.71 1iur h ALA 74 N 1.36 2.31 0.10 0.06 0.00 -0.53 0.51 119.26 123.07 1iur h ALA 74 Ca 0.33 -0.01 -0.21 0.00 0.00 0.00 0.00 54.91 55.02 1iur h ALA 74 Cb 0.16 0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.97 1iur h ALA 74 CO -0.17 -0.40 -1.03 0.35 0.00 0.00 0.00 179.25 178.00 1iur h PHE 75 N 0.00 0.39 0.07 0.00 3.04 -1.16 -3.41 116.94 115.87 1iur h PHE 75 Ca 0.15 -0.28 -0.00 0.00 3.98 0.00 0.00 57.97 61.82 1iur h PHE 75 Cb 0.62 -0.02 0.00 0.00 2.56 0.00 0.00 35.95 39.12 1iur h PHE 75 CO 0.00 1.40 -0.03 -0.07 -2.02 0.00 0.00 178.31 177.59 1iur h LEU 76 N -0.47 -0.08 0.00 0.59 4.07 -0.60 -3.46 115.31 115.37 1iur h LEU 76 Ca -0.22 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.74 1iur h LEU 76 Cb 1.59 0.02 0.00 0.00 1.08 0.00 0.00 40.66 43.35 1iur h LEU 76 CO 0.06 0.01 0.00 0.47 -1.08 0.00 0.00 178.44 177.90 1iur n ASP 77 N -2.58 0.00 -3.15 -0.43 9.92 0.17 -4.10 116.55 116.39 1iur n ASP 77 Ca -0.01 0.00 0.05 0.00 -0.53 0.00 0.00 54.79 54.29 1iur n ASP 77 Cb 0.04 0.00 -0.00 0.00 -0.64 0.00 0.00 41.12 40.51 1iur n ASP 77 CO 0.00 0.00 0.00 -1.58 0.13 0.00 0.00 177.20 175.75 1iur s GLN 78 N 0.00 0.40 0.01 -1.24 0.74 -1.26 -5.05 119.66 113.25 1iur s GLN 78 Ca 0.00 0.47 -0.02 0.00 0.05 0.00 0.00 55.36 55.86 1iur s GLN 78 Cb 0.00 0.23 -0.01 0.00 1.10 0.00 0.00 33.01 34.33 1iur s GLN 78 CO 0.00 -0.67 -0.05 0.09 -0.55 0.00 0.00 175.29 174.11 1iur n ASN 79 N 5.34 0.71 -3.71 6.67 3.02 -1.26 -5.09 115.26 120.94 1iur n ASN 79 Ca 0.04 0.10 -0.13 0.00 -0.03 0.00 0.00 54.58 54.56 1iur n ASN 79 Cb 0.55 -0.24 -0.09 0.00 -0.61 0.00 0.00 39.78 39.38 1iur n ASN 79 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1iur s ALA 80 N -2.10 -1.20 -0.77 5.41 0.00 -1.26 -5.09 121.76 116.75 1iur s ALA 80 Ca -0.05 1.33 -0.25 0.00 0.00 0.00 0.00 51.96 52.99 1iur s ALA 80 Cb 0.01 -0.75 -0.07 0.00 0.00 0.00 0.00 23.12 22.32 1iur s ALA 80 CO 0.07 -0.23 2.09 -0.51 0.00 0.00 0.00 175.76 177.17 1iur s ASP 81 N 0.17 4.80 -0.30 0.00 1.01 -1.26 -4.76 116.67 116.33 1iur s ASP 81 Ca -0.01 -0.11 -0.13 0.00 0.71 0.00 0.00 52.55 53.01 1iur s ASP 81 Cb -0.03 -2.54 0.18 0.00 1.01 0.00 0.00 42.92 41.53 1iur s ASP 81 CO 0.01 -2.95 1.09 -0.60 0.21 0.00 0.00 175.17 172.93 1iur s ARG 82 N 7.59 0.11 -0.29 8.23 3.52 -1.26 -5.16 118.95 131.69 1iur s ARG 82 Ca 0.78 0.12 -0.14 0.00 -0.13 0.00 0.00 55.73 56.35 1iur s ARG 82 Cb -0.10 0.06 0.11 0.00 -1.56 0.00 0.00 34.95 33.45 1iur s ARG 82 CO 0.09 -0.19 0.74 0.00 -0.81 0.00 0.00 175.30 175.12 1iur s ALA 83 N 2.97 -2.04 -0.24 6.12 0.00 -1.26 -5.15 121.76 122.16 1iur s ALA 83 Ca 0.24 2.35 -0.26 0.00 0.00 0.00 0.00 51.96 54.28 1iur s ALA 83 Cb -0.02 -1.62 0.10 0.00 0.00 0.00 0.00 23.12 21.58 1iur s ALA 83 CO -0.21 -0.58 0.91 -1.54 0.00 0.00 0.00 175.76 174.34 1iur s SER 84 N 2.04 -0.54 -0.02 0.00 1.04 -1.26 -5.17 113.70 109.79 1iur s SER 84 Ca -0.08 0.93 -0.02 0.00 0.48 0.00 0.00 55.95 57.27 1iur s SER 84 Cb -0.07 0.91 0.01 0.00 0.10 0.00 0.00 66.02 66.97 1iur s SER 84 CO -0.19 -0.25 0.05 0.00 0.98 0.00 0.00 173.24 173.83 1iur s ARG 85 N -0.08 0.05 0.00 4.02 1.70 -1.26 -5.04 118.95 118.34 1iur s ARG 85 Ca 0.00 0.09 0.00 0.00 -0.47 0.00 0.00 55.73 55.35 1iur s ARG 85 Cb -0.04 -0.01 0.00 0.00 -0.57 0.00 0.00 34.95 34.33 1iur s ARG 85 CO -0.01 -0.03 0.00 0.54 -1.08 0.00 0.00 175.30 174.72 1iur n ARG 86 N 3.21 0.00 -3.71 3.89 1.74 -1.26 -5.10 116.66 115.43 1iur n ARG 86 Ca -0.14 0.00 -0.11 0.00 -0.77 0.00 0.00 57.85 56.83 1iur n ARG 86 Cb 0.58 -0.36 -0.11 0.00 -1.02 0.00 0.00 32.46 31.56 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 -1.79 -0.02 -2.79 0.55 -1.32 -1.26 -5.22 115.64 103.79 1iur s THR 87 Ca 0.00 0.07 0.26 0.00 -1.21 0.00 0.00 61.69 60.81 1iur s THR 87 Cb 0.00 -0.59 0.34 0.00 -1.51 0.00 0.00 72.50 70.74 1iur s THR 87 CO 0.00 0.03 1.46 0.33 -2.21 0.00 0.00 174.62 174.23