#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 3.46 -0.09 3.17 0.00 -1.26 -4.98 115.29 115.59 1iur s HIS 2 Ca 0.00 1.43 0.04 0.00 -3.00 0.00 0.00 55.06 53.52 1iur s HIS 2 Cb 0.00 -2.76 0.11 0.00 -4.00 0.00 0.00 32.58 25.93 1iur s HIS 2 CO 0.00 -0.35 0.87 1.58 -1.00 0.00 0.00 174.74 175.83 1iur n HIS 3 N -1.58 -0.58 -3.50 0.38 -0.00 -1.26 -5.11 115.22 103.57 1iur n HIS 3 Ca 0.06 -0.66 -0.16 0.00 -0.00 0.00 0.00 57.72 56.97 1iur n HIS 3 Cb 0.54 0.76 -0.12 0.00 -0.00 0.00 0.00 29.99 31.16 1iur n HIS 3 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 1iur s HIS 4 N 0.04 -0.40 -0.23 1.57 3.76 -1.26 -5.01 115.29 113.76 1iur s HIS 4 Ca 0.03 0.47 0.10 0.00 -0.15 0.00 0.00 55.06 55.51 1iur s HIS 4 Cb 0.13 -0.24 0.43 0.00 1.11 0.00 0.00 32.58 34.01 1iur s HIS 4 CO -0.04 -0.57 1.21 -2.39 -0.85 0.00 0.00 174.74 172.10 1iur n HIS 5 N 5.33 0.80 -3.49 1.40 -0.00 -1.26 -4.93 115.22 113.07 1iur n HIS 5 Ca -0.05 -1.69 -0.23 0.00 -0.00 0.00 0.00 57.72 55.75 1iur n HIS 5 Cb 0.50 -0.27 -0.13 0.00 -0.00 0.00 0.00 29.99 30.08 1iur n HIS 5 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 1iur s HIS 6 N -3.26 -0.05 -0.51 -1.40 5.04 -1.26 -5.09 115.29 108.76 1iur s HIS 6 Ca 0.41 -0.42 0.00 0.00 -1.54 0.00 0.00 55.06 53.52 1iur s HIS 6 Cb 0.38 -0.65 0.13 0.00 0.04 0.00 0.00 32.58 32.49 1iur s HIS 6 CO -0.04 -0.80 0.29 -1.58 -2.34 0.00 0.00 174.74 170.27 1iur s HIS 7 N 2.23 3.43 -0.01 3.88 2.46 -1.26 -5.05 115.29 120.97 1iur s HIS 7 Ca 0.08 -2.83 -0.30 0.00 0.47 0.00 0.00 55.06 52.49 1iur s HIS 7 Cb -0.15 -3.06 0.11 0.00 -0.13 0.00 0.00 32.58 29.34 1iur s HIS 7 CO -0.29 -0.85 1.09 -1.17 -2.47 0.00 0.00 174.74 171.04 1iur s LEU 8 N 0.24 -0.18 -0.05 8.88 2.96 -1.26 -5.19 118.68 124.08 1iur s LEU 8 Ca 0.14 -0.14 -0.13 0.00 -0.22 0.00 0.00 54.13 53.78 1iur s LEU 8 Cb -0.22 1.74 0.03 0.00 0.50 0.00 0.00 46.19 48.23 1iur s LEU 8 CO -0.03 -0.52 0.31 0.68 -1.32 0.00 0.00 176.35 175.47 1iur s VAL 9 N -2.81 0.04 0.36 1.68 -7.23 -1.26 -5.14 120.40 106.03 1iur s VAL 9 Ca 0.10 -0.31 -0.26 0.00 -1.81 0.00 0.00 61.98 59.71 1iur s VAL 9 Cb 0.00 -0.54 -0.12 0.00 0.56 0.00 0.00 36.38 36.28 1iur s VAL 9 CO -0.04 -0.17 1.00 -2.65 -0.31 0.00 0.00 175.10 172.93 1iur n PRO 10 N 1.91 1.36 -1.38 4.82 -0.02 -1.26 -4.81 135.00 135.62 1iur n PRO 10 Ca -0.18 0.48 -0.40 0.00 -2.02 0.00 0.00 63.50 61.37 1iur n PRO 10 Cb 0.57 -1.94 -0.03 0.00 -0.02 0.00 0.00 33.50 32.08 1iur n PRO 10 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 1iur n ARG 11 N 0.46 2.35 0.00 -0.52 3.00 -1.26 -4.38 116.66 116.32 1iur n ARG 11 Ca 0.09 -2.17 0.00 0.00 -0.01 0.00 0.00 57.85 55.76 1iur n ARG 11 Cb 0.36 -3.03 0.00 0.00 0.00 0.00 0.00 32.46 29.79 1iur n ARG 11 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1iur n GLY 12 N 4.18 2.81 2.59 -0.13 0.00 -1.26 -4.77 105.19 108.61 1iur n GLY 12 Ca 0.53 -0.72 -0.19 0.00 0.00 0.00 0.00 46.02 45.63 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 1.80 -5.41 0.08 1.61 2.88 -1.26 -4.62 113.62 108.70 1iur n SER 13 Ca 0.00 0.48 0.00 0.00 -1.33 0.00 0.00 58.87 58.02 1iur n SER 13 Cb 0.00 -4.60 0.00 0.00 -0.75 0.00 0.00 64.21 58.86 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 -2.41 0.00 0.12 2.46 2.08 -1.26 -4.86 119.36 115.49 1iur n ILE 14 Ca -0.19 0.00 0.08 0.00 0.56 0.00 0.00 62.75 63.19 1iur n ILE 14 Cb 0.65 -0.39 0.56 0.00 -0.75 0.00 0.00 39.64 39.70 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 0.20 -1.51 1.39 4.07 -1.89 -0.58 115.31 116.98 1iur h LEU 15 Ca 0.00 -0.00 -0.05 0.00 0.08 0.00 0.00 57.88 57.91 1iur h LEU 15 Cb 0.00 -0.05 -0.01 0.00 1.08 0.00 0.00 40.66 41.69 1iur h LEU 15 CO 0.00 0.14 -0.24 0.07 -1.08 0.00 0.00 178.44 177.33 1iur h LYS 16 N 0.23 0.01 0.02 1.13 2.10 -1.90 -1.21 116.57 116.96 1iur h LYS 16 Ca 0.09 -0.00 -0.27 0.00 -2.00 0.00 0.00 60.65 58.47 1iur h LYS 16 Cb 0.08 -0.00 -0.04 0.00 -0.90 0.00 0.00 32.23 31.37 1iur h LYS 16 CO -0.02 0.25 -1.46 1.49 -2.00 0.00 0.00 179.45 177.71 1iur h GLU 17 N 0.01 0.04 -0.06 0.07 4.57 -1.48 -3.34 114.58 114.39 1iur h GLU 17 Ca -0.00 -0.07 -0.14 0.00 -1.18 0.00 0.00 59.36 57.97 1iur h GLU 17 Cb 0.43 0.03 -0.01 0.00 -0.16 0.00 0.00 28.75 29.03 1iur h GLU 17 CO 0.03 0.76 -0.60 0.28 -1.18 0.00 0.00 179.01 178.30 1iur h VAL 18 N 0.01 1.39 0.00 0.32 2.07 -0.95 -2.64 116.25 116.45 1iur h VAL 18 Ca -0.19 -1.99 -0.03 0.00 0.82 0.00 0.00 66.70 65.31 1iur h VAL 18 Cb 1.93 2.01 -0.00 0.00 -1.52 0.00 0.00 31.29 33.71 1iur h VAL 18 CO 0.11 0.59 -0.13 0.74 0.02 0.00 0.00 177.57 178.89 1iur h THR 19 N 0.16 0.46 0.07 2.57 2.02 -1.35 -0.51 112.91 116.33 1iur h THR 19 Ca -0.01 -0.68 -0.23 0.00 0.77 0.00 0.00 66.41 66.27 1iur h THR 19 Cb 1.10 1.47 -0.01 0.00 -1.74 0.00 0.00 68.15 68.98 1iur h THR 19 CO 0.09 0.13 -1.19 0.28 0.37 0.00 0.00 175.52 175.20 1iur h SER 20 N 0.00 0.25 0.11 4.18 0.02 -1.63 -3.15 113.55 113.32 1iur h SER 20 Ca -0.00 -0.80 -0.10 0.00 -0.84 0.00 0.00 61.79 60.05 1iur h SER 20 Cb 0.46 -0.08 -0.01 0.00 0.14 0.00 0.00 62.40 62.91 1iur h SER 20 CO 0.02 1.51 -0.33 1.62 -1.14 0.00 0.00 176.83 178.50 1iur h VAL 21 N -0.55 1.28 -0.20 2.27 3.04 -1.40 -2.09 116.25 118.60 1iur h VAL 21 Ca -0.27 -1.36 -0.09 0.00 -1.01 0.00 0.00 66.70 63.96 1iur h VAL 21 Cb 1.56 1.52 -0.00 0.00 -2.01 0.00 0.00 31.29 32.36 1iur h VAL 21 CO -0.01 0.42 -0.23 1.62 -1.01 0.00 0.00 177.57 178.36 1iur h VAL 22 N 0.29 1.33 -0.47 1.51 3.04 -1.24 -2.68 116.25 118.02 1iur h VAL 22 Ca 0.04 -1.41 -0.08 0.00 -1.01 0.00 0.00 66.70 64.23 1iur h VAL 22 Cb 0.73 1.78 -0.02 0.00 -2.01 0.00 0.00 31.29 31.77 1iur h VAL 22 CO 0.06 0.43 -0.04 1.05 -1.01 0.00 0.00 177.57 178.05 1iur h GLU 23 N 0.18 0.81 0.00 4.17 4.11 -1.49 -2.52 114.58 119.84 1iur h GLU 23 Ca 0.03 -0.24 -0.06 0.00 0.07 0.00 0.00 59.36 59.16 1iur h GLU 23 Cb 0.79 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.95 1iur h GLU 23 CO 0.06 0.84 -0.26 1.96 0.07 0.00 0.00 179.01 181.67 1iur h GLN 24 N 0.74 0.00 0.00 1.06 1.08 -1.36 -2.14 115.11 114.49 1iur h GLN 24 Ca 0.14 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.34 1iur h GLN 24 Cb 0.51 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.94 1iur h GLN 24 CO 0.03 0.26 0.00 0.00 -0.95 0.00 0.00 178.83 178.17 1iur h ALA 25 N 1.74 1.00 -0.36 3.87 0.00 -1.10 -3.31 119.26 121.10 1iur h ALA 25 Ca -0.00 0.00 -0.38 0.00 0.00 0.00 0.00 54.91 54.52 1iur h ALA 25 Cb 0.51 0.00 -0.14 0.00 0.00 0.00 0.00 17.79 18.17 1iur h ALA 25 CO 0.03 0.00 0.15 1.87 0.00 0.00 0.00 179.25 181.30 1iur n TRP 26 N -2.65 1.07 0.00 0.00 -0.00 -0.80 -3.71 117.44 111.35 1iur n TRP 26 Ca 0.03 -1.79 0.00 0.00 -0.00 0.00 0.00 57.50 55.75 1iur n TRP 26 Cb 0.39 -1.40 0.00 0.00 -0.00 0.00 0.00 31.31 30.30 1iur n TRP 26 CO 0.00 0.00 0.00 1.63 -0.00 0.00 0.00 177.69 179.32 1iur n LYS 27 N 1.35 0.00 -1.07 5.87 5.02 -1.25 -5.07 118.16 123.01 1iur n LYS 27 Ca 0.45 0.00 -0.33 0.00 -2.02 0.00 0.00 58.31 56.40 1iur n LYS 27 Cb 0.66 -0.37 0.13 0.00 -0.02 0.00 0.00 35.03 35.43 1iur n LYS 27 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 1iur n LEU 28 N -1.67 3.83 0.14 -0.35 4.77 -1.24 -4.95 117.00 117.53 1iur n LEU 28 Ca 0.00 0.56 -0.09 0.00 -0.03 0.00 0.00 56.01 56.45 1iur n LEU 28 Cb 0.00 -1.47 -0.05 0.00 -2.33 0.00 0.00 43.42 39.57 1iur n LEU 28 CO 0.00 -1.94 0.51 1.55 -1.33 0.00 0.00 177.39 176.18 1iur h PRO 29 N -0.97 -0.48 0.00 3.23 0.13 -1.97 -3.44 132.00 128.50 1iur h PRO 29 Ca -0.46 0.03 0.00 0.00 -0.87 0.00 0.00 66.00 64.70 1iur h PRO 29 Cb 1.30 0.11 0.00 0.00 0.13 0.00 0.00 31.00 32.54 1iur h PRO 29 CO 0.45 -0.32 0.00 -0.85 -0.23 0.00 0.00 178.00 177.05 1iur n GLU 30 N -3.90 0.00 0.16 0.86 0.28 -1.26 -4.90 120.64 111.89 1iur n GLU 30 Ca -0.06 0.00 -0.10 0.00 -0.16 0.00 0.00 57.16 56.84 1iur n GLU 30 Cb 0.23 0.00 -0.06 0.00 1.43 0.00 0.00 31.44 33.04 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 -0.79 1.02 -1.84 0.87 -2.01 -1.46 113.55 109.34 1iur h SER 31 Ca 0.00 0.06 -0.06 0.00 -1.23 0.00 0.00 61.79 60.56 1iur h SER 31 Cb 0.00 0.26 -0.01 0.00 -0.44 0.00 0.00 62.40 62.21 1iur h SER 31 CO 0.00 -0.38 -0.29 -0.33 -0.53 0.00 0.00 176.83 175.31 1iur h GLU 32 N -0.57 0.00 0.17 2.24 5.08 -1.95 -3.22 114.58 116.34 1iur h GLU 32 Ca -0.03 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.32 1iur h GLU 32 Cb 0.49 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.74 1iur h GLU 32 CO -0.04 0.29 -0.09 -0.09 -1.00 0.00 0.00 179.01 178.07 1iur h ARG 33 N 0.00 -0.24 -0.36 2.33 2.43 -1.78 -2.73 114.38 114.03 1iur h ARG 33 Ca -0.00 0.02 0.10 0.00 -0.81 0.00 0.00 59.98 59.29 1iur h ARG 33 Cb 0.88 0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 30.47 1iur h ARG 33 CO 0.04 -0.16 0.41 0.87 -1.51 0.00 0.00 179.97 179.61 1iur h LYS 34 N -0.25 0.00 0.00 0.20 6.56 -1.38 0.22 116.57 121.92 1iur h LYS 34 Ca -0.02 0.00 -0.02 0.00 -1.06 0.00 0.00 60.65 59.55 1iur h LYS 34 Cb 0.19 0.00 -0.00 0.00 -0.57 0.00 0.00 32.23 31.85 1iur h LYS 34 CO 0.03 0.00 -0.10 0.87 -2.06 0.00 0.00 179.45 178.19 1iur h LYS 35 N 0.00 0.00 0.21 3.15 1.57 -1.49 0.43 116.57 120.43 1iur h LYS 35 Ca 0.17 0.00 -0.33 0.00 -1.87 0.00 0.00 60.65 58.61 1iur h LYS 35 Cb 0.98 0.00 0.02 0.00 0.08 0.00 0.00 32.23 33.31 1iur h LYS 35 CO -0.00 0.10 -1.57 0.82 -0.57 0.00 0.00 179.45 178.23 1iur h ILE 36 N 0.00 1.16 0.15 1.86 1.08 -0.44 -3.20 117.51 118.12 1iur h ILE 36 Ca -0.00 -2.68 -0.21 0.00 -0.39 0.00 0.00 64.86 61.58 1iur h ILE 36 Cb 0.32 2.90 0.02 0.00 -3.07 0.00 0.00 36.82 36.99 1iur h ILE 36 CO 0.01 0.84 -0.98 0.40 -0.69 0.00 0.00 178.15 177.73 1iur h ILE 37 N 0.12 1.41 -0.07 -0.67 5.03 -1.49 -3.01 117.51 118.82 1iur h ILE 37 Ca -0.28 -2.53 0.02 0.00 -0.12 0.00 0.00 64.86 61.95 1iur h ILE 37 Cb 2.11 3.10 -0.00 0.00 -3.03 0.00 0.00 36.82 39.01 1iur h ILE 37 CO 0.22 0.72 0.07 -0.09 -0.68 0.00 0.00 178.15 178.40 1iur h ARG 38 N -0.32 0.00 0.00 2.37 9.65 -0.32 0.56 114.38 126.31 1iur h ARG 38 Ca -0.18 0.00 -0.01 0.00 -1.10 0.00 0.00 59.98 58.69 1iur h ARG 38 Cb 1.71 0.00 -0.00 0.00 -1.39 0.00 0.00 29.97 30.29 1iur h ARG 38 CO 0.15 0.00 -0.05 0.00 2.80 0.00 0.00 179.97 182.87 1iur h ARG 39 N 0.00 0.00 -0.32 0.20 3.08 -1.62 -3.07 114.38 112.65 1iur h ARG 39 Ca 0.03 0.00 -0.12 0.00 0.07 0.00 0.00 59.98 59.96 1iur h ARG 39 Cb 0.18 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.22 1iur h ARG 39 CO -0.00 0.83 -0.31 -0.07 -1.07 0.00 0.00 179.97 179.35 1iur h LEU 40 N -1.00 0.71 -1.47 3.04 -0.00 -1.34 0.87 115.31 116.12 1iur h LEU 40 Ca -0.01 -0.28 -0.05 0.00 -0.00 0.00 0.00 57.88 57.53 1iur h LEU 40 Cb 0.85 -0.20 -0.01 0.00 -0.00 0.00 0.00 40.66 41.31 1iur h LEU 40 CO -0.01 0.97 -0.25 0.22 -0.00 0.00 0.00 178.44 179.37 1iur h TYR 41 N 0.58 0.02 0.02 1.13 5.03 -0.03 -0.85 116.97 122.86 1iur h TYR 41 Ca 0.07 -0.00 -0.36 0.00 2.58 0.00 0.00 58.73 61.01 1iur h TYR 41 Cb 0.82 -0.01 -0.06 0.00 1.55 0.00 0.00 36.73 39.04 1iur h TYR 41 CO 0.04 0.27 -2.25 1.28 -1.32 0.00 0.00 178.16 176.18 1iur n LEU 42 N -4.23 1.53 0.10 2.82 4.77 -1.09 -4.20 117.00 116.70 1iur n LEU 42 Ca -0.02 0.06 -0.00 0.00 -0.03 0.00 0.00 56.01 56.01 1iur n LEU 42 Cb 0.31 -0.27 0.29 0.00 -2.33 0.00 0.00 43.42 41.42 1iur n LEU 42 CO 0.37 0.68 0.75 0.50 -1.33 0.00 0.00 177.39 178.36 1iur h LYS 43 N 0.01 0.25 -1.02 3.23 3.11 0.84 -2.82 116.57 120.18 1iur h LYS 43 Ca -0.50 -0.09 -0.62 0.00 -2.81 0.00 0.00 60.65 56.63 1iur h LYS 43 Cb 2.06 -0.02 -0.29 0.00 -1.00 0.00 0.00 32.23 32.99 1iur h LYS 43 CO 0.01 0.53 0.81 0.91 -2.81 0.00 0.00 179.45 178.89 1iur n TRP 44 N -4.13 3.13 -3.74 1.91 7.02 -0.33 -4.96 117.44 116.34 1iur n TRP 44 Ca -0.01 -2.69 -0.37 0.00 -1.02 0.00 0.00 57.50 53.41 1iur n TRP 44 Cb 0.39 -1.31 -0.06 0.00 -2.42 0.00 0.00 31.31 27.91 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 -3.61 3.59 0.11 -5.99 2.46 -1.07 -4.67 115.29 106.11 1iur s HIS 45 Ca 0.62 0.62 -0.13 0.00 0.47 0.00 0.00 55.06 56.63 1iur s HIS 45 Cb 0.49 -2.09 -0.09 0.00 -0.13 0.00 0.00 32.58 30.76 1iur s HIS 45 CO 0.02 0.61 1.41 -1.00 -2.47 0.00 0.00 174.74 173.31 1iur h PRO 46 N 5.32 0.81 0.00 2.88 0.13 -1.90 -3.08 132.00 136.15 1iur h PRO 46 Ca -0.51 -0.48 -0.00 0.00 -0.87 0.00 0.00 66.00 64.14 1iur h PRO 46 Cb 1.21 0.04 -0.00 0.00 0.13 0.00 0.00 31.00 32.38 1iur h PRO 46 CO 0.63 1.11 -0.02 0.22 -0.23 0.00 0.00 178.00 179.71 1iur h ASP 47 N 0.58 0.00 -0.98 1.44 3.58 -1.95 -1.98 116.42 117.11 1iur h ASP 47 Ca 0.03 0.00 -0.66 0.00 0.42 0.00 0.00 57.03 56.82 1iur h ASP 47 Cb 1.03 0.00 -0.28 0.00 1.72 0.00 0.00 39.33 41.80 1iur h ASP 47 CO 0.10 0.02 0.86 0.29 -2.88 0.00 0.00 179.24 177.63 1iur n LYS 48 N -4.48 2.65 -4.13 0.28 4.01 -1.16 -4.94 118.16 110.39 1iur n LYS 48 Ca -0.03 -3.21 -0.10 0.00 -0.51 0.00 0.00 58.31 54.46 1iur n LYS 48 Cb 0.11 -2.26 -0.10 0.00 -0.51 0.00 0.00 35.03 32.27 1iur n LYS 48 CO 0.00 0.00 0.00 -0.80 -1.11 0.00 0.00 177.40 175.49 1iur s ASN 49 N -1.73 0.29 0.02 4.39 0.01 -0.75 -4.86 114.94 112.32 1iur s ASN 49 Ca 0.63 -1.17 -0.22 0.00 -0.71 0.00 0.00 52.86 51.39 1iur s ASN 49 Cb 0.50 0.31 -0.16 0.00 0.41 0.00 0.00 41.25 42.30 1iur s ASN 49 CO -0.01 -0.74 1.35 1.55 -1.51 0.00 0.00 177.10 177.73 1iur h PRO 50 N 2.84 0.21 -0.11 -0.60 0.13 -1.92 -3.45 132.00 129.10 1iur h PRO 50 Ca -0.35 -0.10 0.15 0.00 -0.87 0.00 0.00 66.00 64.83 1iur h PRO 50 Cb 1.20 -0.00 -0.17 0.00 0.13 0.00 0.00 31.00 32.16 1iur h PRO 50 CO 0.58 0.60 -0.07 -1.83 -0.23 0.00 0.00 178.00 177.05 1iur s GLU 51 N -4.42 0.10 -0.43 0.86 -1.05 -1.26 -5.08 118.70 107.42 1iur s GLU 51 Ca -0.15 -0.03 0.08 0.00 -0.15 0.00 0.00 54.97 54.72 1iur s GLU 51 Cb 0.04 0.01 0.32 0.00 -0.44 0.00 0.00 34.13 34.06 1iur s GLU 51 CO 0.72 -0.14 0.97 0.27 0.95 0.00 0.00 175.26 178.03 1iur n ASN 52 N 3.57 -1.33 0.00 0.83 6.94 -1.26 -4.95 115.26 119.06 1iur n ASN 52 Ca 0.05 -3.44 0.13 0.00 -0.02 0.00 0.00 54.58 51.30 1iur n ASN 52 Cb 0.64 1.07 0.64 0.00 -2.36 0.00 0.00 39.78 39.77 1iur n ASN 52 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1iur n HIS 53 N 0.45 0.00 -0.04 -2.53 1.44 -1.26 -1.98 115.22 111.29 1iur n HIS 53 Ca 0.12 0.00 -0.05 0.00 -2.01 0.00 0.00 57.72 55.79 1iur n HIS 53 Cb 0.68 -0.29 -0.06 0.00 0.12 0.00 0.00 29.99 30.44 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 -1.29 3.01 -0.06 4.39 5.75 -1.26 -4.32 116.55 122.77 1iur n ASP 54 Ca 0.12 -0.01 -0.09 0.00 -0.01 0.00 0.00 54.79 54.80 1iur n ASP 54 Cb 0.20 0.48 -0.08 0.00 -1.03 0.00 0.00 41.12 40.70 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 1.01 -0.54 2.12 2.04 -1.94 -3.08 117.51 117.11 1iur h ILE 55 Ca -0.23 -1.79 0.03 0.00 1.00 0.00 0.00 64.86 63.88 1iur h ILE 55 Cb 1.47 1.94 -0.04 0.00 -0.74 0.00 0.00 36.82 39.45 1iur h ILE 55 CO -0.00 0.34 0.32 0.00 0.00 0.00 0.00 178.15 178.81 1iur h ALA 56 N -0.44 0.70 -0.83 1.87 0.00 -1.69 -1.97 119.26 116.90 1iur h ALA 56 Ca -0.02 -0.00 0.02 0.00 0.00 0.00 0.00 54.91 54.91 1iur h ALA 56 Cb 0.63 -0.14 -0.04 0.00 0.00 0.00 0.00 17.79 18.23 1iur h ALA 56 CO -0.01 0.02 0.55 -0.91 0.00 0.00 0.00 179.25 178.89 1iur h ASN 57 N 0.62 0.92 -0.24 0.00 -0.26 -1.72 0.21 115.58 115.11 1iur h ASN 57 Ca 0.22 -0.02 -0.01 0.00 -0.56 0.00 0.00 56.30 55.93 1iur h ASN 57 Cb 0.05 -0.22 -0.01 0.00 -1.06 0.00 0.00 38.32 37.08 1iur h ASN 57 CO -0.11 0.65 0.10 -0.08 -1.06 0.00 0.00 177.43 176.93 1iur h GLU 58 N 1.07 0.36 -0.11 0.81 4.81 -1.28 -0.90 114.58 119.34 1iur h GLU 58 Ca 0.32 -0.06 -0.14 0.00 -0.13 0.00 0.00 59.36 59.35 1iur h GLU 58 Cb -0.05 -0.06 -0.01 0.00 0.63 0.00 0.00 28.75 29.26 1iur h GLU 58 CO -0.08 0.39 -0.54 0.28 -0.73 0.00 0.00 179.01 178.33 1iur h VAL 59 N 0.24 1.35 -0.06 0.32 2.07 -0.98 -2.99 116.25 116.20 1iur h VAL 59 Ca 0.08 -1.82 -0.09 0.00 0.82 0.00 0.00 66.70 65.69 1iur h VAL 59 Cb 0.16 1.86 -0.01 0.00 -1.52 0.00 0.00 31.29 31.77 1iur h VAL 59 CO -0.01 0.55 -0.37 0.15 0.02 0.00 0.00 177.57 177.91 1iur h PHE 60 N 0.26 0.14 0.48 1.57 3.04 -0.39 -2.49 116.94 119.54 1iur h PHE 60 Ca 0.00 -0.03 -0.02 0.00 3.98 0.00 0.00 57.97 61.90 1iur h PHE 60 Cb 1.03 -0.03 0.00 0.00 2.56 0.00 0.00 35.95 39.51 1iur h PHE 60 CO 0.03 0.48 -0.25 0.87 -2.02 0.00 0.00 178.31 177.41 1iur h LYS 61 N 0.10 -0.65 -0.27 1.11 1.57 -1.01 0.34 116.57 117.77 1iur h LYS 61 Ca 0.01 0.04 -0.05 0.00 -1.87 0.00 0.00 60.65 58.79 1iur h LYS 61 Cb 0.71 0.15 -0.02 0.00 0.08 0.00 0.00 32.23 33.15 1iur h LYS 61 CO 0.05 -0.43 -0.04 1.25 -0.57 0.00 0.00 179.45 179.71 1iur h HIS 62 N -0.68 0.43 -0.32 -1.35 2.76 -1.59 -2.47 115.15 111.92 1iur h HIS 62 Ca -0.06 -0.04 -0.14 0.00 -2.20 0.00 0.00 60.37 57.93 1iur h HIS 62 Cb 0.53 -0.12 -0.00 0.00 1.55 0.00 0.00 27.41 29.36 1iur h HIS 62 CO -0.06 0.46 -0.34 1.25 -1.30 0.00 0.00 177.93 177.93 1iur h LEU 63 N 0.40 0.85 -1.03 0.26 5.85 -1.11 -0.77 115.31 119.76 1iur h LEU 63 Ca 0.09 -0.48 -0.02 0.00 0.84 0.00 0.00 57.88 58.31 1iur h LEU 63 Cb 0.32 -0.24 -0.04 0.00 0.37 0.00 0.00 40.66 41.07 1iur h LEU 63 CO 0.01 1.15 0.41 1.56 -0.34 0.00 0.00 178.44 181.24 1iur h GLN 64 N 0.57 1.09 0.00 1.25 4.20 0.01 -1.90 115.11 120.33 1iur h GLN 64 Ca 0.05 -0.13 0.00 0.00 0.06 0.00 0.00 58.65 58.63 1iur h GLN 64 Cb 0.92 -0.21 0.00 0.00 0.30 0.00 0.00 27.48 28.49 1iur h GLN 64 CO 0.08 0.81 -0.26 -1.71 -0.67 0.00 0.00 178.83 177.09 1iur n ASN 65 N -4.34 0.77 -0.44 1.46 5.15 -0.96 -3.42 115.26 113.48 1iur n ASN 65 Ca 0.08 0.39 0.06 0.00 -0.60 0.00 0.00 54.58 54.51 1iur n ASN 65 Cb 0.11 -0.41 0.24 0.00 -0.53 0.00 0.00 39.78 39.19 1iur n ASN 65 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 1iur n GLU 66 N -2.20 1.56 -0.03 1.20 1.02 -0.30 -3.49 120.64 118.39 1iur n GLU 66 Ca 0.05 -0.85 -0.08 0.00 -0.02 0.00 0.00 57.16 56.25 1iur n GLU 66 Cb 0.43 -1.26 -0.03 0.00 -0.02 0.00 0.00 31.44 30.56 1iur n GLU 66 CO 0.00 0.00 0.00 -0.89 1.18 0.00 0.00 177.13 177.42 1iur n ILE 67 N 0.14 0.87 0.11 -3.67 5.41 -1.18 -4.54 119.36 116.50 1iur n ILE 67 Ca 0.11 0.03 0.06 0.00 1.00 0.00 0.00 62.75 63.95 1iur n ILE 67 Cb 0.23 -1.73 0.51 0.00 -0.71 0.00 0.00 39.64 37.94 1iur n ILE 67 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 176.55 176.00 1iur h ASN 68 N -0.37 0.27 -0.23 4.38 -1.07 -1.72 0.82 115.58 117.65 1iur h ASN 68 Ca -0.16 -0.01 -0.02 0.00 0.07 0.00 0.00 56.30 56.18 1iur h ASN 68 Cb 0.90 -0.07 -0.02 0.00 -2.07 0.00 0.00 38.32 37.07 1iur h ASN 68 CO -0.10 0.20 0.08 0.08 0.07 0.00 0.00 177.43 177.77 1iur h ARG 69 N 0.32 0.43 0.03 4.14 -0.00 -1.83 0.36 114.38 117.84 1iur h ARG 69 Ca 0.09 -0.06 -0.36 0.00 -0.00 0.00 0.00 59.98 59.65 1iur h ARG 69 Cb -0.03 -0.08 -0.05 0.00 -0.00 0.00 0.00 29.97 29.81 1iur h ARG 69 CO -0.02 0.39 -2.19 1.28 -0.00 0.00 0.00 179.97 179.43 1iur n LEU 70 N -4.38 1.85 -0.11 0.08 4.77 -0.51 -3.74 117.00 114.96 1iur n LEU 70 Ca 0.01 0.08 -0.11 0.00 -0.03 0.00 0.00 56.01 55.97 1iur n LEU 70 Cb 0.16 -0.46 -0.03 0.00 -2.33 0.00 0.00 43.42 40.76 1iur n LEU 70 CO 0.37 0.72 0.76 -0.08 -1.33 0.00 0.00 177.39 177.83 1iur h GLU 71 N 0.02 0.58 -0.26 3.23 4.22 0.74 -2.03 114.58 121.08 1iur h GLU 71 Ca -0.48 -0.19 -0.08 0.00 0.08 0.00 0.00 59.36 58.69 1iur h GLU 71 Cb 2.04 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 31.22 1iur h GLU 71 CO 0.01 0.73 -0.16 -0.22 -2.18 0.00 0.00 179.01 177.19 1iur h LYS 72 N 0.38 0.46 -0.81 1.92 3.64 -0.49 -2.33 116.57 119.33 1iur h LYS 72 Ca 0.09 -0.14 -0.18 0.00 -1.27 0.00 0.00 60.65 59.15 1iur h LYS 72 Cb 0.47 -0.04 -0.11 0.00 -0.41 0.00 0.00 32.23 32.14 1iur h LYS 72 CO 0.02 0.61 0.23 1.04 -2.27 0.00 0.00 179.45 179.08 1iur n GLN 73 N -4.19 3.21 -1.20 1.90 6.02 -1.13 -3.63 117.38 118.37 1iur n GLN 73 Ca 0.00 -2.49 -0.02 0.00 -0.01 0.00 0.00 57.00 54.48 1iur n GLN 73 Cb 0.34 -2.05 -0.03 0.00 1.02 0.00 0.00 30.24 29.52 1iur n GLN 73 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1iur n ALA 74 N -0.08 3.15 0.00 -1.58 0.00 -0.78 -4.83 120.51 116.39 1iur n ALA 74 Ca 0.34 -1.37 0.00 0.00 0.00 0.00 0.00 53.44 52.41 1iur n ALA 74 Cb 1.21 -0.50 0.00 0.00 0.00 0.00 0.00 19.45 20.16 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 0.21 -0.79 -0.04 0.00 7.35 -1.07 -4.70 117.46 118.42 1iur n PHE 75 Ca -0.13 0.00 -0.09 0.00 -0.76 0.00 0.00 57.45 56.47 1iur n PHE 75 Cb 0.88 0.27 -0.03 0.00 0.35 0.00 0.00 39.48 40.96 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 0.00 -0.00 0.00 -2.13 4.07 -1.79 -3.35 115.31 112.11 1iur h LEU 76 Ca 0.00 0.03 -0.42 0.00 0.08 0.00 0.00 57.88 57.58 1iur h LEU 76 Cb 0.00 0.05 -0.06 0.00 1.08 0.00 0.00 40.66 41.72 1iur h LEU 76 CO 0.00 0.03 -2.37 -0.90 -1.08 0.00 0.00 178.44 174.11 1iur n ASP 77 N -5.09 1.82 -2.63 -0.43 5.75 -1.26 -5.10 116.55 109.61 1iur n ASP 77 Ca -0.02 0.31 -0.04 0.00 -0.01 0.00 0.00 54.79 55.03 1iur n ASP 77 Cb 0.09 -0.76 -0.03 0.00 -1.03 0.00 0.00 41.12 39.39 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 -4.17 -4.30 -4.04 0.11 6.02 -1.26 -5.08 117.38 104.66 1iur n GLN 78 Ca -0.49 3.28 -0.10 0.00 -0.01 0.00 0.00 57.00 59.68 1iur n GLN 78 Cb 0.84 -5.20 -0.07 0.00 1.02 0.00 0.00 30.24 26.84 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 -0.97 -0.01 0.09 1.08 -0.87 -1.26 -5.04 114.94 107.96 1iur s ASN 79 Ca -0.20 -1.04 0.05 0.00 -1.57 0.00 0.00 52.86 50.10 1iur s ASN 79 Cb 0.01 0.51 -0.04 0.00 -0.02 0.00 0.00 41.25 41.71 1iur s ASN 79 CO 0.80 -1.02 -0.03 0.00 -2.57 0.00 0.00 177.10 174.28 1iur s ALA 80 N -4.05 3.19 -0.21 0.60 0.00 -1.26 -4.89 121.76 115.14 1iur s ALA 80 Ca 0.26 -1.15 -0.10 0.00 0.00 0.00 0.00 51.96 50.97 1iur s ALA 80 Cb 0.02 -1.11 0.04 0.00 0.00 0.00 0.00 23.12 22.07 1iur s ALA 80 CO 0.08 0.68 0.20 -3.47 0.00 0.00 0.00 175.76 173.25 1iur n ASP 81 N 0.64 -2.00 -4.77 0.00 2.03 -1.26 -4.92 116.55 106.27 1iur n ASP 81 Ca -0.12 1.36 -0.39 0.00 0.52 0.00 0.00 54.79 56.16 1iur n ASP 81 Cb 0.52 -5.27 -0.02 0.00 -0.72 0.00 0.00 41.12 35.63 1iur n ASP 81 CO 0.00 0.00 0.00 -0.13 -1.92 0.00 0.00 177.20 175.15 1iur s ARG 82 N -0.89 4.18 -0.13 -0.67 3.00 -1.26 -4.52 118.95 118.66 1iur s ARG 82 Ca -0.23 1.94 -0.09 0.00 0.00 0.00 0.00 55.73 57.35 1iur s ARG 82 Cb 0.02 -2.83 0.04 0.00 0.00 0.00 0.00 34.95 32.17 1iur s ARG 82 CO 0.79 -0.24 0.18 0.00 0.00 0.00 0.00 175.30 176.04 1iur n ALA 83 N 0.38 -3.27 0.06 2.13 0.00 -1.26 -5.04 120.51 113.51 1iur n ALA 83 Ca 0.03 1.92 0.00 0.00 0.00 0.00 0.00 53.44 55.39 1iur n ALA 83 Cb 0.45 -3.89 0.00 0.00 0.00 0.00 0.00 19.45 16.01 1iur n ALA 83 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1iur n SER 84 N 1.72 -0.85 -3.87 0.00 7.64 -1.26 -5.09 113.62 111.90 1iur n SER 84 Ca -0.31 0.23 -0.30 0.00 1.01 0.00 0.00 58.87 59.50 1iur n SER 84 Cb 0.48 1.05 -0.16 0.00 -1.01 0.00 0.00 64.21 64.58 1iur n SER 84 CO 0.00 0.00 0.00 -0.60 -3.01 0.00 0.00 175.04 171.43 1iur s ARG 85 N -1.28 1.28 -0.11 1.43 6.06 -1.26 -5.00 118.95 120.07 1iur s ARG 85 Ca 0.00 -0.87 -0.19 0.00 -2.50 0.00 0.00 55.73 52.17 1iur s ARG 85 Cb 0.00 -2.43 -0.27 0.00 0.06 0.00 0.00 34.95 32.31 1iur s ARG 85 CO 0.00 -0.65 0.59 0.00 -2.50 0.00 0.00 175.30 172.74 1iur h ARG 86 N 8.03 0.18 -7.20 5.12 3.08 -2.05 -3.46 114.38 118.09 1iur h ARG 86 Ca -0.17 -0.32 -0.52 0.00 0.07 0.00 0.00 59.98 59.05 1iur h ARG 86 Cb 1.08 0.12 0.13 0.00 0.08 0.00 0.00 29.97 31.38 1iur h ARG 86 CO 0.40 1.15 0.37 -0.08 -1.07 0.00 0.00 179.97 180.74 1iur s THR 87 N -2.42 2.74 0.00 2.04 -1.32 -1.26 -5.27 115.64 110.15 1iur s THR 87 Ca -0.20 0.34 0.00 0.00 -1.21 0.00 0.00 61.69 60.62 1iur s THR 87 Cb 0.03 -2.84 0.00 0.00 -1.51 0.00 0.00 72.50 68.18 1iur s THR 87 CO 0.74 -0.22 0.00 0.49 -2.21 0.00 0.00 174.62 173.42