#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 -0.36 0.48 2.03 3.76 -1.26 -5.10 115.29 114.84 1iur s HIS 2 Ca 0.00 0.87 0.00 0.00 -0.15 0.00 0.00 55.06 55.78 1iur s HIS 2 Cb 0.00 -0.07 0.00 0.00 1.11 0.00 0.00 32.58 33.62 1iur s HIS 2 CO 0.00 -0.32 0.00 1.58 -0.85 0.00 0.00 174.74 175.15 1iur n HIS 3 N 5.19 -3.95 -3.80 1.40 -0.00 -1.26 -5.05 115.22 107.74 1iur n HIS 3 Ca -0.09 2.11 -0.08 0.00 -0.00 0.00 0.00 57.72 59.66 1iur n HIS 3 Cb 0.50 -3.27 -0.01 0.00 -0.00 0.00 0.00 29.99 27.21 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 -1.03 -0.75 -2.44 1.57 -0.00 -1.26 -5.00 115.22 106.32 1iur n HIS 4 Ca 0.00 -0.72 -0.05 0.00 -0.00 0.00 0.00 57.72 56.95 1iur n HIS 4 Cb 0.03 -0.12 -0.04 0.00 -0.00 0.00 0.00 29.99 29.86 1iur n HIS 4 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 1iur n HIS 5 N -0.74 -3.98 -3.48 -1.40 8.25 -1.26 -5.09 115.22 107.52 1iur n HIS 5 Ca -0.02 2.33 -0.15 0.00 -0.26 0.00 0.00 57.72 59.61 1iur n HIS 5 Cb 0.19 -3.64 -0.04 0.00 1.12 0.00 0.00 29.99 27.62 1iur n HIS 5 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 1iur s HIS 6 N -0.58 -0.59 -0.20 4.41 0.00 -1.26 -5.08 115.29 111.98 1iur s HIS 6 Ca -0.24 0.77 -0.17 0.00 -3.00 0.00 0.00 55.06 52.42 1iur s HIS 6 Cb 0.02 0.47 -0.13 0.00 -4.00 0.00 0.00 32.58 28.94 1iur s HIS 6 CO 0.66 -0.70 -0.03 1.58 -1.00 0.00 0.00 174.74 175.25 1iur n HIS 7 N 0.36 0.74 -1.95 0.38 -0.00 -1.26 -5.10 115.22 108.39 1iur n HIS 7 Ca -0.18 0.32 0.00 0.00 -0.00 0.00 0.00 57.72 57.86 1iur n HIS 7 Cb 0.60 -0.95 0.00 0.00 -0.00 0.00 0.00 29.99 29.64 1iur n HIS 7 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1iur n LEU 8 N -4.45 -5.75 -3.62 0.27 7.99 -1.26 -5.02 117.00 105.16 1iur n LEU 8 Ca -0.28 2.96 -0.29 0.00 -0.01 0.00 0.00 56.01 58.38 1iur n LEU 8 Cb 0.60 -2.97 -0.14 0.00 -0.11 0.00 0.00 43.42 40.80 1iur n LEU 8 CO 0.14 -1.67 -0.32 0.68 -1.51 0.00 0.00 177.39 174.71 1iur s VAL 9 N -0.47 0.46 0.06 4.08 -7.23 -1.26 -5.12 120.40 110.91 1iur s VAL 9 Ca 0.00 -1.32 -0.36 0.00 -1.81 0.00 0.00 61.98 58.49 1iur s VAL 9 Cb 0.00 -1.35 -0.16 0.00 0.56 0.00 0.00 36.38 35.43 1iur s VAL 9 CO 0.00 -0.77 1.44 -2.65 -0.31 0.00 0.00 175.10 172.82 1iur n PRO 10 N 4.75 1.37 -3.68 4.82 -0.02 -1.26 -4.94 135.00 136.04 1iur n PRO 10 Ca -0.00 0.50 -0.38 0.00 -2.02 0.00 0.00 63.50 61.59 1iur n PRO 10 Cb 0.40 -2.17 -0.10 0.00 -0.02 0.00 0.00 33.50 31.61 1iur n PRO 10 CO 0.00 0.00 0.00 0.50 1.98 0.00 0.00 175.50 177.98 1iur s ARG 11 N 0.98 2.34 0.00 -0.52 3.00 -1.26 -4.54 118.95 118.94 1iur s ARG 11 Ca 0.85 -2.00 0.00 0.00 -1.00 0.00 0.00 55.73 53.58 1iur s ARG 11 Cb -0.91 -3.76 0.00 0.00 0.00 0.00 0.00 34.95 30.29 1iur s ARG 11 CO 0.47 -1.14 0.00 0.41 0.00 0.00 0.00 175.30 175.04 1iur n GLY 12 N 4.39 1.63 2.30 8.12 0.00 -1.26 -4.10 105.19 116.28 1iur n GLY 12 Ca -0.01 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.87 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 0.00 -4.38 0.00 1.61 7.64 -1.26 -4.85 113.62 112.38 1iur n SER 13 Ca 0.00 -0.03 0.00 0.00 1.01 0.00 0.00 58.87 59.85 1iur n SER 13 Cb 0.00 -3.52 0.00 0.00 -1.01 0.00 0.00 64.21 59.68 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 -4.02 0.00 0.02 0.44 2.08 -1.26 -4.79 119.36 111.82 1iur n ILE 14 Ca -0.16 0.00 0.07 0.00 0.56 0.00 0.00 62.75 63.22 1iur n ILE 14 Cb 0.62 -0.57 0.49 0.00 -0.75 0.00 0.00 39.64 39.43 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 0.35 -1.89 1.39 4.07 -1.89 -0.51 115.31 116.83 1iur h LEU 15 Ca 0.00 -0.00 -0.00 0.00 0.08 0.00 0.00 57.88 57.96 1iur h LEU 15 Cb 0.49 -0.08 -0.00 0.00 1.08 0.00 0.00 40.66 42.15 1iur h LEU 15 CO 0.00 0.24 0.06 0.07 -1.08 0.00 0.00 178.44 177.73 1iur h LYS 16 N 0.41 0.13 0.02 1.13 2.10 -1.88 0.36 116.57 118.84 1iur h LYS 16 Ca 0.17 -0.01 -0.28 0.00 -2.00 0.00 0.00 60.65 58.53 1iur h LYS 16 Cb 0.16 -0.03 -0.04 0.00 -0.90 0.00 0.00 32.23 31.42 1iur h LYS 16 CO -0.04 0.09 -1.60 1.49 -2.00 0.00 0.00 179.45 177.39 1iur h GLU 17 N 0.13 0.03 -0.03 0.07 4.57 -1.44 -3.32 114.58 114.59 1iur h GLU 17 Ca 0.03 -0.06 -0.13 0.00 -1.18 0.00 0.00 59.36 58.03 1iur h GLU 17 Cb -0.00 0.02 -0.01 0.00 -0.16 0.00 0.00 28.75 28.59 1iur h GLU 17 CO -0.01 0.66 -0.57 0.28 -1.18 0.00 0.00 179.01 178.19 1iur h VAL 18 N 0.01 1.40 0.00 0.32 2.07 -0.60 -2.25 116.25 117.19 1iur h VAL 18 Ca -0.25 -1.94 -0.08 0.00 0.82 0.00 0.00 66.70 65.25 1iur h VAL 18 Cb 1.98 2.01 -0.01 0.00 -1.52 0.00 0.00 31.29 33.75 1iur h VAL 18 CO 0.09 0.56 -0.36 0.74 0.02 0.00 0.00 177.57 178.63 1iur h THR 19 N 0.08 0.85 0.15 2.57 2.02 -1.08 -1.52 112.91 115.98 1iur h THR 19 Ca -0.00 -1.48 -0.26 0.00 0.77 0.00 0.00 66.41 65.43 1iur h THR 19 Cb 1.04 1.91 0.01 0.00 -1.74 0.00 0.00 68.15 69.37 1iur h THR 19 CO 0.08 0.35 -1.27 -1.28 0.37 0.00 0.00 175.52 173.78 1iur h SER 20 N 0.00 0.51 -0.05 4.18 0.87 -1.61 -3.03 113.55 114.42 1iur h SER 20 Ca -0.00 -0.91 -0.13 0.00 -1.23 0.00 0.00 61.79 59.52 1iur h SER 20 Cb 0.88 -0.17 -0.01 0.00 -0.44 0.00 0.00 62.40 62.67 1iur h SER 20 CO 0.05 1.58 -0.39 1.62 -0.53 0.00 0.00 176.83 179.16 1iur h VAL 21 N -0.21 1.30 -0.22 2.23 3.04 -1.42 -2.55 116.25 118.41 1iur h VAL 21 Ca -0.25 -1.54 -0.07 0.00 -1.01 0.00 0.00 66.70 63.83 1iur h VAL 21 Cb 1.82 1.53 -0.01 0.00 -2.01 0.00 0.00 31.29 32.63 1iur h VAL 21 CO 0.14 0.49 -0.14 1.62 -1.01 0.00 0.00 177.57 178.67 1iur h VAL 22 N 0.47 1.31 -0.22 1.51 3.04 -1.41 -1.13 116.25 119.82 1iur h VAL 22 Ca 0.04 -1.24 -0.03 0.00 -1.01 0.00 0.00 66.70 64.46 1iur h VAL 22 Cb 0.88 1.64 -0.01 0.00 -2.01 0.00 0.00 31.29 31.79 1iur h VAL 22 CO 0.08 0.38 -0.01 1.05 -1.01 0.00 0.00 177.57 178.06 1iur h GLU 23 N 0.18 0.33 0.00 4.17 4.11 -1.51 -2.15 114.58 119.72 1iur h GLU 23 Ca 0.05 -0.06 -0.20 0.00 0.07 0.00 0.00 59.36 59.22 1iur h GLU 23 Cb 0.65 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.82 1iur h GLU 23 CO 0.04 0.36 -0.93 1.96 0.07 0.00 0.00 179.01 180.52 1iur h GLN 24 N 0.32 0.02 0.00 1.06 4.20 -1.35 -3.17 115.11 116.20 1iur h GLN 24 Ca 0.07 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.75 1iur h GLN 24 Cb 0.24 0.01 0.00 0.00 0.30 0.00 0.00 27.48 28.03 1iur h GLN 24 CO 0.01 0.93 0.00 0.00 -0.67 0.00 0.00 178.83 179.10 1iur h ALA 25 N 1.06 1.00 -0.47 3.87 0.00 -0.56 -2.81 119.26 121.35 1iur h ALA 25 Ca -0.02 0.00 -0.10 0.00 0.00 0.00 0.00 54.91 54.80 1iur h ALA 25 Cb 1.63 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 19.36 1iur h ALA 25 CO 0.12 0.00 0.12 1.87 0.00 0.00 0.00 179.25 181.37 1iur n TRP 26 N -2.82 1.61 -0.01 0.00 -0.00 -1.00 -3.88 117.44 111.34 1iur n TRP 26 Ca 0.02 -0.75 0.02 0.00 -0.00 0.00 0.00 57.50 56.79 1iur n TRP 26 Cb 0.32 -0.48 -0.07 0.00 -0.00 0.00 0.00 31.31 31.08 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 0.14 0.94 -3.32 5.87 5.02 -1.06 -5.03 118.16 120.71 1iur n LYS 27 Ca 0.25 -0.06 -0.18 0.00 -2.02 0.00 0.00 58.31 56.30 1iur n LYS 27 Cb 1.01 -1.22 0.00 0.00 -0.02 0.00 0.00 35.03 34.80 1iur n LYS 27 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 1iur s LEU 28 N -3.92 3.87 1.07 -0.35 1.02 -1.25 -5.10 118.68 114.01 1iur s LEU 28 Ca -0.04 -0.27 -0.14 0.00 0.02 0.00 0.00 54.13 53.71 1iur s LEU 28 Cb 0.05 -2.72 0.22 0.00 0.02 0.00 0.00 46.19 43.76 1iur s LEU 28 CO 0.37 -0.54 1.09 -2.16 0.02 0.00 0.00 176.35 175.13 1iur s PRO 29 N -4.23 -0.12 0.61 1.29 0.04 -1.26 -4.39 135.00 126.94 1iur s PRO 29 Ca 0.48 0.42 0.30 0.00 0.04 0.00 0.00 61.00 62.24 1iur s PRO 29 Cb -0.10 -1.68 1.61 0.00 0.04 0.00 0.00 34.50 34.37 1iur s PRO 29 CO 0.32 -3.08 1.99 1.05 0.04 0.00 0.00 177.00 177.31 1iur h GLU 30 N -2.14 0.00 0.58 4.56 9.09 -1.96 0.65 114.58 125.36 1iur h GLU 30 Ca -0.54 0.00 -0.03 0.00 0.05 0.00 0.00 59.36 58.84 1iur h GLU 30 Cb 1.33 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 28.43 1iur h GLU 30 CO 0.53 0.00 -0.29 1.03 0.05 0.00 0.00 179.01 180.33 1iur h SER 31 N 0.00 -0.70 0.47 3.06 0.87 -2.00 -2.44 113.55 112.81 1iur h SER 31 Ca 0.11 0.03 -0.30 0.00 -1.23 0.00 0.00 61.79 60.40 1iur h SER 31 Cb 0.79 0.19 0.00 0.00 -0.44 0.00 0.00 62.40 62.93 1iur h SER 31 CO -0.00 -0.48 -1.46 -0.33 -0.53 0.00 0.00 176.83 174.02 1iur h GLU 32 N -0.80 0.29 -0.51 2.24 5.08 -1.81 -3.30 114.58 115.77 1iur h GLU 32 Ca -0.08 -0.49 0.10 0.00 -1.00 0.00 0.00 59.36 57.89 1iur h GLU 32 Cb 0.61 0.18 -0.10 0.00 0.50 0.00 0.00 28.75 29.95 1iur h GLU 32 CO 0.12 1.18 -0.14 -0.09 -1.00 0.00 0.00 179.01 179.08 1iur h ARG 33 N 0.08 -0.01 0.00 2.33 1.12 0.20 0.18 114.38 118.27 1iur h ARG 33 Ca -0.22 0.00 -0.04 0.00 -1.11 0.00 0.00 59.98 58.61 1iur h ARG 33 Cb 2.02 0.00 -0.01 0.00 -0.01 0.00 0.00 29.97 31.98 1iur h ARG 33 CO 0.18 -0.01 -0.21 0.87 -3.11 0.00 0.00 179.97 177.70 1iur h LYS 34 N -0.01 0.00 -0.15 0.20 1.57 -1.57 -2.60 116.57 114.01 1iur h LYS 34 Ca 0.24 0.00 -0.14 0.00 -1.87 0.00 0.00 60.65 58.88 1iur h LYS 34 Cb 0.38 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.68 1iur h LYS 34 CO -0.53 0.21 -0.50 0.87 -0.57 0.00 0.00 179.45 178.93 1iur h LYS 35 N 0.00 0.40 0.10 3.15 1.57 -0.77 -2.41 116.57 118.61 1iur h LYS 35 Ca -0.00 -0.23 -0.01 0.00 -1.87 0.00 0.00 60.65 58.54 1iur h LYS 35 Cb 0.46 0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.79 1iur h LYS 35 CO 0.03 0.81 -0.05 0.82 -0.57 0.00 0.00 179.45 180.49 1iur h ILE 36 N 0.31 1.10 -0.03 1.86 1.08 -0.89 -2.93 117.51 118.01 1iur h ILE 36 Ca 0.01 -0.89 -0.01 0.00 -0.39 0.00 0.00 64.86 63.58 1iur h ILE 36 Cb 0.99 1.66 -0.00 0.00 -3.07 0.00 0.00 36.82 36.40 1iur h ILE 36 CO 0.09 0.21 -0.04 0.40 -0.69 0.00 0.00 178.15 178.12 1iur h ILE 37 N -0.56 1.05 0.00 -0.67 1.08 -1.57 -1.42 117.51 115.42 1iur h ILE 37 Ca -0.01 -0.22 -0.08 0.00 -0.39 0.00 0.00 64.86 64.16 1iur h ILE 37 Cb 0.45 1.07 -0.01 0.00 -3.07 0.00 0.00 36.82 35.27 1iur h ILE 37 CO 0.02 0.07 -0.36 -0.09 -0.69 0.00 0.00 178.15 177.10 1iur h ARG 38 N 0.04 0.00 -0.18 2.37 9.65 -1.36 0.51 114.38 125.41 1iur h ARG 38 Ca 0.01 0.00 -0.20 0.00 -1.10 0.00 0.00 59.98 58.69 1iur h ARG 38 Cb 0.10 0.00 0.01 0.00 -1.39 0.00 0.00 29.97 28.69 1iur h ARG 38 CO 0.01 0.36 -0.67 -0.09 2.80 0.00 0.00 179.97 182.37 1iur h ARG 39 N 0.00 0.77 0.03 0.20 2.43 -1.07 -2.44 114.38 114.29 1iur h ARG 39 Ca -0.00 -0.59 -0.27 0.00 -0.81 0.00 0.00 59.98 58.30 1iur h ARG 39 Cb 0.63 0.11 0.02 0.00 -0.42 0.00 0.00 29.97 30.32 1iur h ARG 39 CO 0.05 1.21 -1.08 -0.07 -1.51 0.00 0.00 179.97 178.56 1iur h LEU 40 N 0.50 0.85 -1.48 3.80 -0.00 -1.36 0.12 115.31 117.74 1iur h LEU 40 Ca -0.03 -0.70 -0.05 0.00 -0.00 0.00 0.00 57.88 57.09 1iur h LEU 40 Cb 1.30 -0.26 -0.01 0.00 -0.00 0.00 0.00 40.66 41.69 1iur h LEU 40 CO 0.14 1.51 -0.19 0.22 -0.00 0.00 0.00 178.44 180.12 1iur h TYR 41 N 0.34 0.10 0.13 1.13 5.03 -0.96 0.33 116.97 123.07 1iur h TYR 41 Ca -0.14 -0.01 -0.35 0.00 2.58 0.00 0.00 58.73 60.81 1iur h TYR 41 Cb 1.74 -0.03 -0.01 0.00 1.55 0.00 0.00 36.73 39.98 1iur h TYR 41 CO 0.10 0.29 -1.85 -0.07 -1.32 0.00 0.00 178.16 175.30 1iur h LEU 42 N 0.09 0.44 -1.34 2.82 3.38 -1.45 -3.33 115.31 115.91 1iur h LEU 42 Ca 0.02 -0.92 -0.07 0.00 0.09 0.00 0.00 57.88 57.00 1iur h LEU 42 Cb 0.40 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.99 1iur h LEU 42 CO 0.03 1.81 -0.33 0.50 0.09 0.00 0.00 178.44 180.53 1iur h LYS 43 N -0.01 0.00 -1.79 1.13 3.11 -0.87 -3.04 116.57 115.10 1iur h LYS 43 Ca -0.39 -0.00 -0.70 0.00 -2.81 0.00 0.00 60.65 56.75 1iur h LYS 43 Cb 1.99 -0.00 -0.33 0.00 -1.00 0.00 0.00 32.23 32.89 1iur h LYS 43 CO 0.09 0.33 0.37 0.91 -2.81 0.00 0.00 179.45 178.34 1iur n TRP 44 N -4.15 3.15 -3.98 1.91 7.02 0.10 -5.00 117.44 116.49 1iur n TRP 44 Ca -0.02 -2.63 -0.35 0.00 -1.02 0.00 0.00 57.50 53.48 1iur n TRP 44 Cb 0.37 -0.77 -0.08 0.00 -2.42 0.00 0.00 31.31 28.41 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 -3.87 3.35 0.36 -5.99 2.46 -1.15 -4.82 115.29 105.63 1iur s HIS 45 Ca 0.51 0.25 0.21 0.00 0.47 0.00 0.00 55.06 56.50 1iur s HIS 45 Cb 0.43 -2.01 1.09 0.00 -0.13 0.00 0.00 32.58 31.95 1iur s HIS 45 CO -0.32 0.37 1.94 -1.00 -2.47 0.00 0.00 174.74 173.27 1iur h PRO 46 N 6.03 0.00 0.00 2.88 0.13 -1.92 -2.49 132.00 136.63 1iur h PRO 46 Ca -0.44 0.00 -0.09 0.00 -0.87 0.00 0.00 66.00 64.60 1iur h PRO 46 Cb 1.18 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.30 1iur h PRO 46 CO 0.66 0.23 -0.42 0.22 -0.23 0.00 0.00 178.00 178.46 1iur h ASP 47 N 0.00 0.00 -0.56 1.44 1.82 -1.97 -3.14 116.42 114.01 1iur h ASP 47 Ca -0.00 0.00 -0.35 0.00 -0.39 0.00 0.00 57.03 56.29 1iur h ASP 47 Cb 0.51 0.00 -0.21 0.00 0.68 0.00 0.00 39.33 40.31 1iur h ASP 47 CO 0.03 0.42 -0.07 1.17 -1.61 0.00 0.00 179.24 179.18 1iur n LYS 48 N -3.49 2.34 -4.07 0.28 0.00 -0.95 -5.01 118.16 107.25 1iur n LYS 48 Ca 0.00 -3.41 -0.29 0.00 0.00 0.00 0.00 58.31 54.61 1iur n LYS 48 Cb 0.56 -2.00 -0.06 0.00 0.00 0.00 0.00 35.03 33.53 1iur n LYS 48 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.40 176.60 1iur s ASN 49 N -2.61 5.44 0.03 3.14 0.02 -1.11 -4.85 114.94 114.99 1iur s ASN 49 Ca 0.49 -0.08 -0.25 0.00 -1.02 0.00 0.00 52.86 52.00 1iur s ASN 49 Cb 0.43 -1.42 -0.18 0.00 0.02 0.00 0.00 41.25 40.10 1iur s ASN 49 CO 0.01 0.14 1.44 1.55 0.02 0.00 0.00 177.10 180.26 1iur h PRO 50 N 3.01 -0.14 0.00 -0.60 0.13 -1.92 -3.44 132.00 129.05 1iur h PRO 50 Ca -0.47 0.01 -0.02 0.00 -0.87 0.00 0.00 66.00 64.65 1iur h PRO 50 Cb 1.18 0.03 -0.02 0.00 0.13 0.00 0.00 31.00 32.32 1iur h PRO 50 CO 0.64 0.13 -0.04 -0.85 -0.23 0.00 0.00 178.00 177.66 1iur n GLU 51 N -5.03 0.17 -3.80 0.86 0.28 -1.26 -5.09 120.64 106.76 1iur n GLU 51 Ca -0.08 -0.16 -0.30 0.00 -0.16 0.00 0.00 57.16 56.46 1iur n GLU 51 Cb 0.18 0.09 -0.13 0.00 1.43 0.00 0.00 31.44 33.01 1iur n GLU 51 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 177.13 177.51 1iur s ASN 52 N -0.15 3.91 -0.04 -1.84 4.22 -1.26 -4.92 114.94 114.86 1iur s ASN 52 Ca 0.01 -2.70 0.10 0.00 -2.14 0.00 0.00 52.86 48.13 1iur s ASN 52 Cb 0.06 -1.24 -0.23 0.00 1.28 0.00 0.00 41.25 41.11 1iur s ASN 52 CO -0.02 -0.26 0.66 -0.74 -2.04 0.00 0.00 177.10 174.70 1iur h HIS 53 N 6.73 0.06 0.07 1.54 2.76 -1.98 -3.09 115.15 121.24 1iur h HIS 53 Ca -0.04 -0.05 -0.26 0.00 -2.20 0.00 0.00 60.37 57.83 1iur h HIS 53 Cb 0.92 -0.00 0.01 0.00 1.55 0.00 0.00 27.41 29.89 1iur h HIS 53 CO 0.49 1.09 -1.11 -0.44 -1.30 0.00 0.00 177.93 176.67 1iur h ASP 54 N 0.01 0.53 -0.02 3.26 3.32 -1.99 -2.59 116.42 118.93 1iur h ASP 54 Ca -0.29 -0.49 -0.23 0.00 0.02 0.00 0.00 57.03 56.04 1iur h ASP 54 Cb 2.01 -0.17 0.01 0.00 0.22 0.00 0.00 39.33 41.40 1iur h ASP 54 CO 0.08 1.32 -0.88 0.40 -1.72 0.00 0.00 179.24 178.45 1iur h ILE 55 N 0.17 1.30 -0.33 0.35 1.08 -1.97 -2.89 117.51 115.21 1iur h ILE 55 Ca -0.12 -2.12 -0.09 0.00 -0.39 0.00 0.00 64.86 62.15 1iur h ILE 55 Cb 1.78 2.16 -0.01 0.00 -3.07 0.00 0.00 36.82 37.68 1iur h ILE 55 CO 0.19 0.66 -0.13 0.00 -0.69 0.00 0.00 178.15 178.18 1iur h ALA 56 N 0.56 0.47 -0.88 1.87 0.00 -1.63 -2.78 119.26 116.87 1iur h ALA 56 Ca -0.08 -0.32 0.00 0.00 0.00 0.00 0.00 54.91 54.51 1iur h ALA 56 Cb 1.51 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 19.14 1iur h ALA 56 CO 0.17 0.35 0.57 -0.91 0.00 0.00 0.00 179.25 179.43 1iur h ASN 57 N 0.45 1.03 -0.43 0.00 4.21 -1.53 0.12 115.58 119.43 1iur h ASN 57 Ca 0.08 -0.04 -0.00 0.00 1.21 0.00 0.00 56.30 57.55 1iur h ASN 57 Cb 0.64 -0.26 -0.02 0.00 -1.12 0.00 0.00 38.32 37.57 1iur h ASN 57 CO 0.04 0.76 0.26 -0.08 -1.29 0.00 0.00 177.43 177.12 1iur h GLU 58 N 1.20 0.58 -0.02 0.81 4.81 -1.44 0.70 114.58 121.22 1iur h GLU 58 Ca 0.32 -0.05 -0.13 0.00 -0.13 0.00 0.00 59.36 59.37 1iur h GLU 58 Cb -0.11 -0.12 -0.02 0.00 0.63 0.00 0.00 28.75 29.13 1iur h GLU 58 CO -0.07 0.42 -0.59 0.28 -0.73 0.00 0.00 179.01 178.33 1iur h VAL 59 N 0.57 1.41 -0.09 0.32 2.07 -1.19 -3.08 116.25 116.26 1iur h VAL 59 Ca 0.15 -2.01 -0.17 0.00 0.82 0.00 0.00 66.70 65.49 1iur h VAL 59 Cb -0.01 2.06 -0.01 0.00 -1.52 0.00 0.00 31.29 31.82 1iur h VAL 59 CO -0.03 0.58 -0.67 0.15 0.02 0.00 0.00 177.57 177.61 1iur h PHE 60 N 0.05 0.53 0.38 1.57 3.04 -0.34 -2.84 116.94 119.32 1iur h PHE 60 Ca -0.01 -0.22 -0.02 0.00 3.98 0.00 0.00 57.97 61.71 1iur h PHE 60 Cb 1.06 -0.09 0.00 0.00 2.56 0.00 0.00 35.95 39.49 1iur h PHE 60 CO 0.01 0.95 -0.18 0.87 -2.02 0.00 0.00 178.31 177.94 1iur h LYS 61 N 0.28 -0.49 -0.01 1.11 1.57 -0.78 -2.45 116.57 115.80 1iur h LYS 61 Ca -0.02 0.03 -0.02 0.00 -1.87 0.00 0.00 60.65 58.77 1iur h LYS 61 Cb 1.23 0.11 -0.00 0.00 0.08 0.00 0.00 32.23 33.65 1iur h LYS 61 CO 0.12 -0.33 -0.09 1.25 -0.57 0.00 0.00 179.45 179.82 1iur h HIS 62 N -0.52 0.01 0.41 -1.35 2.76 -1.61 -2.26 115.15 112.59 1iur h HIS 62 Ca -0.05 -0.00 -0.02 0.00 -2.20 0.00 0.00 60.37 58.10 1iur h HIS 62 Cb 0.40 -0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.35 1iur h HIS 62 CO -0.05 0.11 -0.21 1.25 -1.30 0.00 0.00 177.93 177.73 1iur h LEU 63 N 0.01 -0.50 -0.40 0.26 5.85 -1.19 -1.00 115.31 118.33 1iur h LEU 63 Ca 0.00 0.02 0.06 0.00 0.84 0.00 0.00 57.88 58.80 1iur h LEU 63 Cb 0.17 0.13 -0.05 0.00 0.37 0.00 0.00 40.66 41.28 1iur h LEU 63 CO 0.01 -0.34 0.09 1.56 -0.34 0.00 0.00 178.44 179.42 1iur h GLN 64 N -0.56 0.22 -0.26 1.25 7.50 -1.43 -0.24 115.11 121.58 1iur h GLN 64 Ca -0.06 -0.01 0.08 0.00 0.50 0.00 0.00 58.65 59.16 1iur h GLN 64 Cb 0.44 -0.05 -0.01 0.00 0.05 0.00 0.00 27.48 27.91 1iur h GLN 64 CO 0.09 0.15 0.25 -0.97 -1.50 0.00 0.00 178.83 176.84 1iur h ASN 65 N 0.23 0.00 1.51 1.46 -1.24 -1.41 0.14 115.58 116.26 1iur h ASN 65 Ca 0.19 0.00 -0.10 0.00 0.71 0.00 0.00 56.30 57.11 1iur h ASN 65 Cb 0.22 0.00 -0.01 0.00 0.73 0.00 0.00 38.32 39.26 1iur h ASN 65 CO -0.24 0.00 -0.49 -0.33 -1.29 0.00 0.00 177.43 175.07 1iur h GLU 66 N 0.00 0.00 -0.37 6.67 5.08 0.36 -2.57 114.58 123.75 1iur h GLU 66 Ca 0.12 0.00 -0.13 0.00 -1.00 0.00 0.00 59.36 58.35 1iur h GLU 66 Cb 0.62 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.86 1iur h GLU 66 CO -0.00 0.45 -0.31 0.82 -1.00 0.00 0.00 179.01 178.98 1iur h ILE 67 N 0.00 1.28 0.00 3.13 2.04 -0.28 -2.09 117.51 121.59 1iur h ILE 67 Ca -0.01 -1.46 -0.25 0.00 1.00 0.00 0.00 64.86 64.14 1iur h ILE 67 Cb 1.36 1.31 -0.04 0.00 -0.74 0.00 0.00 36.82 38.71 1iur h ILE 67 CO 0.06 0.48 -1.36 -0.55 0.00 0.00 0.00 178.15 176.78 1iur h ASN 68 N 0.69 0.00 -0.49 1.72 -1.07 -1.60 -2.09 115.58 112.74 1iur h ASN 68 Ca 0.08 0.00 -0.13 0.00 0.07 0.00 0.00 56.30 56.32 1iur h ASN 68 Cb 0.85 0.00 -0.01 0.00 -2.07 0.00 0.00 38.32 37.09 1iur h ASN 68 CO 0.07 0.99 -0.20 -0.09 0.07 0.00 0.00 177.43 178.28 1iur h ARG 69 N 0.00 0.99 0.15 4.14 2.43 -1.43 -0.75 114.38 119.92 1iur h ARG 69 Ca -0.15 -0.42 -0.31 0.00 -0.81 0.00 0.00 59.98 58.29 1iur h ARG 69 Cb 1.89 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 31.41 1iur h ARG 69 CO 0.10 1.10 -1.58 -0.07 -1.51 0.00 0.00 179.97 178.01 1iur h LEU 70 N 0.85 0.49 -1.50 3.80 3.38 -1.50 -3.00 115.31 117.83 1iur h LEU 70 Ca 0.11 -0.90 -0.05 0.00 0.09 0.00 0.00 57.88 57.14 1iur h LEU 70 Cb 0.78 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 41.36 1iur h LEU 70 CO 0.06 1.70 -0.20 -0.08 0.09 0.00 0.00 178.44 180.01 1iur h GLU 71 N -0.11 0.06 0.10 1.13 4.57 -1.44 -1.63 114.58 117.26 1iur h GLU 71 Ca -0.32 -0.02 -0.00 0.00 -1.18 0.00 0.00 59.36 57.84 1iur h GLU 71 Cb 1.92 -0.01 0.00 0.00 -0.16 0.00 0.00 28.75 30.50 1iur h GLU 71 CO 0.12 0.27 -0.05 -0.22 -1.18 0.00 0.00 179.01 177.95 1iur h LYS 72 N 0.06 -0.13 -0.17 1.92 3.11 -1.25 -3.27 116.57 116.85 1iur h LYS 72 Ca 0.01 0.01 0.05 0.00 -2.81 0.00 0.00 60.65 57.91 1iur h LYS 72 Cb 0.40 0.03 -0.01 0.00 -1.00 0.00 0.00 32.23 31.65 1iur h LYS 72 CO 0.03 0.33 0.18 -0.56 -2.81 0.00 0.00 179.45 176.62 1iur h GLN 73 N -0.93 0.00 -1.42 1.90 3.07 -1.47 -1.71 115.11 114.54 1iur h GLN 73 Ca -0.01 0.00 -0.53 0.00 0.09 0.00 0.00 58.65 58.20 1iur h GLN 73 Cb 0.52 0.00 -0.22 0.00 0.08 0.00 0.00 27.48 27.86 1iur h GLN 73 CO 0.02 0.00 0.66 0.00 0.09 0.00 0.00 178.83 179.60 1iur n ALA 74 N -2.34 5.91 0.00 0.06 0.00 -0.62 -4.20 120.51 119.31 1iur n ALA 74 Ca 0.01 -2.79 0.00 0.00 0.00 0.00 0.00 53.44 50.67 1iur n ALA 74 Cb 0.30 -1.69 0.00 0.00 0.00 0.00 0.00 19.45 18.06 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 -0.17 -0.79 -2.08 0.00 -0.00 -0.65 -4.97 117.46 108.80 1iur n PHE 75 Ca 0.48 0.00 -0.42 0.00 -0.00 0.00 0.00 57.45 57.50 1iur n PHE 75 Cb 0.57 0.35 0.00 0.00 -0.00 0.00 0.00 39.48 40.40 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 -2.20 6.21 -3.66 -2.13 4.32 -1.18 -4.81 117.00 113.56 1iur n LEU 76 Ca 0.00 -4.13 -0.28 0.00 -0.02 0.00 0.00 56.01 51.58 1iur n LEU 76 Cb 0.00 -1.67 -0.16 0.00 -1.62 0.00 0.00 43.42 39.97 1iur n LEU 76 CO 0.00 0.83 -0.34 -0.62 -1.22 0.00 0.00 177.39 176.04 1iur s ASP 77 N 3.30 3.05 0.00 -1.43 2.15 -1.26 -4.97 116.67 117.51 1iur s ASP 77 Ca 0.48 -0.98 0.00 0.00 0.43 0.00 0.00 52.55 52.48 1iur s ASP 77 Cb 0.10 -0.48 0.00 0.00 -0.30 0.00 0.00 42.92 42.24 1iur s ASP 77 CO -0.03 -0.36 0.00 0.00 -0.17 0.00 0.00 175.17 174.61 1iur n GLN 78 N 5.13 0.00 -2.41 4.34 1.13 -1.26 -4.77 117.38 119.53 1iur n GLN 78 Ca -0.07 0.00 -0.05 0.00 -1.94 0.00 0.00 57.00 54.94 1iur n GLN 78 Cb 0.46 0.00 -0.04 0.00 0.11 0.00 0.00 30.24 30.77 1iur n GLN 78 CO 0.00 0.00 0.00 0.09 -1.44 0.00 0.00 177.06 175.71 1iur n ASN 79 N 1.60 -0.73 -1.47 1.08 3.02 -1.26 -4.91 115.26 112.59 1iur n ASN 79 Ca 0.00 1.16 0.11 0.00 -0.03 0.00 0.00 54.58 55.82 1iur n ASN 79 Cb 0.00 -4.63 -0.06 0.00 -0.61 0.00 0.00 39.78 34.48 1iur n ASN 79 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1iur n ALA 80 N 1.46 -3.14 -0.11 5.41 0.00 -1.26 -5.06 120.51 117.80 1iur n ALA 80 Ca -0.36 0.78 0.00 0.00 0.00 0.00 0.00 53.44 53.87 1iur n ALA 80 Cb 0.55 -1.53 0.00 0.00 0.00 0.00 0.00 19.45 18.47 1iur n ALA 80 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1iur n ASP 81 N -3.74 0.00 -2.67 0.00 2.03 -1.26 -5.13 116.55 105.79 1iur n ASP 81 Ca -0.06 0.00 -0.05 0.00 0.52 0.00 0.00 54.79 55.20 1iur n ASP 81 Cb 0.61 0.15 -0.04 0.00 -0.72 0.00 0.00 41.12 41.13 1iur n ASP 81 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82 1iur n ARG 82 N -1.72 -4.10 -3.38 -0.67 5.12 -1.26 -5.06 116.66 105.60 1iur n ARG 82 Ca 0.00 3.12 0.00 0.00 -1.93 0.00 0.00 57.85 59.04 1iur n ARG 82 Cb 0.00 -4.34 -0.03 0.00 -1.16 0.00 0.00 32.46 26.92 1iur n ARG 82 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1iur s ALA 83 N -0.55 -2.03 0.54 7.54 0.00 -1.26 -5.10 121.76 120.90 1iur s ALA 83 Ca -0.23 1.95 0.00 0.00 0.00 0.00 0.00 51.96 53.67 1iur s ALA 83 Cb 0.02 -1.94 0.00 0.00 0.00 0.00 0.00 23.12 21.20 1iur s ALA 83 CO 0.63 -1.14 0.00 0.45 0.00 0.00 0.00 175.76 175.70 1iur n SER 84 N 5.43 -8.64 0.00 0.00 2.88 -1.26 -4.66 113.62 107.37 1iur n SER 84 Ca -0.06 1.19 0.00 0.00 -1.33 0.00 0.00 58.87 58.67 1iur n SER 84 Cb 0.50 -4.88 0.00 0.00 -0.75 0.00 0.00 64.21 59.08 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 -4.37 0.00 -3.65 -1.46 5.12 -1.26 -4.69 116.66 106.36 1iur n ARG 85 Ca -0.06 0.00 -0.38 0.00 -1.93 0.00 0.00 57.85 55.48 1iur n ARG 85 Cb 0.69 0.00 -0.12 0.00 -1.16 0.00 0.00 32.46 31.88 1iur n ARG 85 CO 0.00 0.00 0.00 1.03 -1.93 0.00 0.00 177.63 176.73 1iur s ARG 86 N 0.00 3.63 -0.09 5.56 0.52 -1.26 -4.92 118.95 122.38 1iur s ARG 86 Ca 0.00 -0.52 0.05 0.00 -0.52 0.00 0.00 55.73 54.73 1iur s ARG 86 Cb 0.00 -3.56 -0.09 0.00 0.52 0.00 0.00 34.95 31.82 1iur s ARG 86 CO 0.00 -0.29 -0.02 0.25 0.02 0.00 0.00 175.30 175.26 1iur n THR 87 N 5.01 0.60 1.25 0.02 -2.24 -1.26 -4.50 114.28 113.16 1iur n THR 87 Ca -0.14 -0.31 0.13 0.00 -2.27 0.00 0.00 64.05 61.46 1iur n THR 87 Cb 0.51 -0.82 0.31 0.00 -2.10 0.00 0.00 70.33 68.23 1iur n THR 87 CO 0.00 0.00 0.00 2.22 -0.57 0.00 0.00 175.07 176.72