#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 -0.41 -0.01 1.12 5.65 -1.26 -5.05 115.29 115.33 1iur s HIS 2 Ca 0.00 -0.13 -0.01 0.00 0.25 0.00 0.00 55.06 55.17 1iur s HIS 2 Cb 0.00 0.08 -0.01 0.00 -1.18 0.00 0.00 32.58 31.47 1iur s HIS 2 CO 0.00 -0.32 -0.03 0.72 -0.65 0.00 0.00 174.74 174.46 1iur n HIS 3 N 2.68 0.00 -3.80 3.88 -0.00 -1.26 -5.03 115.22 111.69 1iur n HIS 3 Ca 0.12 0.00 -0.26 0.00 -0.00 0.00 0.00 57.72 57.58 1iur n HIS 3 Cb 0.64 -0.07 -0.17 0.00 -0.00 0.00 0.00 29.99 30.40 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 -2.04 1.10 -0.13 4.41 0.09 -1.26 -4.99 115.29 112.46 1iur s HIS 4 Ca -0.03 -0.63 0.01 0.00 -0.00 0.00 0.00 55.06 54.41 1iur s HIS 4 Cb 0.01 -1.03 -0.09 0.00 -0.00 0.00 0.00 32.58 31.47 1iur s HIS 4 CO 0.03 -0.49 -0.11 1.58 -0.00 0.00 0.00 174.74 175.75 1iur n HIS 5 N 5.03 0.00 -4.19 1.40 -0.00 -1.26 -5.04 115.22 111.17 1iur n HIS 5 Ca -0.09 0.00 -0.23 0.00 -0.00 0.00 0.00 57.72 57.40 1iur n HIS 5 Cb 0.49 -0.50 -0.07 0.00 -0.00 0.00 0.00 29.99 29.91 1iur n HIS 5 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 1iur s HIS 6 N -2.26 2.74 0.48 1.57 4.02 -1.26 -5.15 115.29 115.42 1iur s HIS 6 Ca -0.17 -0.29 0.02 0.00 1.02 0.00 0.00 55.06 55.64 1iur s HIS 6 Cb 0.04 -1.43 0.02 0.00 -1.02 0.00 0.00 32.58 30.20 1iur s HIS 6 CO 0.31 0.48 0.21 0.72 1.02 0.00 0.00 174.74 177.47 1iur n HIS 7 N -1.04 0.09 -0.03 1.40 -0.00 -1.26 -5.07 115.22 109.30 1iur n HIS 7 Ca -0.05 -2.16 -0.21 0.00 -0.00 0.00 0.00 57.72 55.30 1iur n HIS 7 Cb 0.60 -0.36 -0.13 0.00 -0.00 0.00 0.00 29.99 30.10 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 0.00 2.63 -4.47 2.41 4.32 -1.26 -4.87 117.00 115.76 1iur n LEU 8 Ca -0.09 0.17 -0.35 0.00 -0.02 0.00 0.00 56.01 55.71 1iur n LEU 8 Cb 0.57 -1.07 -0.12 0.00 -1.62 0.00 0.00 43.42 41.18 1iur n LEU 8 CO 0.32 0.82 -0.30 0.68 -1.22 0.00 0.00 177.39 177.70 1iur s VAL 9 N -2.54 4.21 -0.78 4.08 -7.23 -1.26 -5.02 120.40 111.86 1iur s VAL 9 Ca -0.25 -0.22 -0.23 0.00 -1.81 0.00 0.00 61.98 59.47 1iur s VAL 9 Cb 0.07 -2.93 -0.17 0.00 0.56 0.00 0.00 36.38 33.91 1iur s VAL 9 CO 0.72 0.39 2.39 -2.65 -0.31 0.00 0.00 175.10 175.64 1iur n PRO 10 N 4.44 0.52 -0.01 4.82 -0.02 -1.26 -4.78 135.00 138.71 1iur n PRO 10 Ca -0.17 -0.48 -0.13 0.00 -2.02 0.00 0.00 63.50 60.70 1iur n PRO 10 Cb 0.52 -3.04 -0.09 0.00 -0.02 0.00 0.00 33.50 30.87 1iur n PRO 10 CO 0.00 0.00 0.00 -0.09 1.98 0.00 0.00 175.50 177.39 1iur h ARG 11 N 13.73 0.05 0.00 -0.52 1.12 -1.98 -3.38 114.38 123.40 1iur h ARG 11 Ca -0.04 -0.02 -0.08 0.00 -1.11 0.00 0.00 59.98 58.73 1iur h ARG 11 Cb 1.10 -0.00 -0.02 0.00 -0.01 0.00 0.00 29.97 31.04 1iur h ARG 11 CO 1.17 0.42 -1.36 0.41 -3.11 0.00 0.00 179.97 177.50 1iur n GLY 12 N -0.04 -0.27 7.00 2.80 0.00 -1.26 -5.12 105.19 108.29 1iur n GLY 12 Ca -0.08 -0.10 0.00 0.00 0.00 0.00 0.00 46.02 45.84 1iur n GLY 12 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1iur n SER 13 N -2.11 -5.58 0.00 1.61 3.41 -1.26 -4.75 113.62 104.94 1iur n SER 13 Ca -0.07 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.54 1iur n SER 13 Cb 0.57 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.52 1iur n SER 13 CO 0.00 0.00 0.00 -0.38 -0.16 0.00 0.00 175.04 174.50 1iur n ILE 14 N -1.85 0.00 0.01 -1.33 2.08 -1.26 -4.22 119.36 112.79 1iur n ILE 14 Ca 0.00 0.00 0.20 0.00 0.56 0.00 0.00 62.75 63.51 1iur n ILE 14 Cb 0.00 0.00 0.70 0.00 -0.75 0.00 0.00 39.64 39.59 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 0.00 -1.08 1.39 -0.00 -1.98 0.14 115.31 113.77 1iur h LEU 15 Ca 0.00 0.00 -0.09 0.00 -0.00 0.00 0.00 57.88 57.79 1iur h LEU 15 Cb 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 40.65 1iur h LEU 15 CO 0.00 0.00 -0.36 0.07 -0.00 0.00 0.00 178.44 178.15 1iur h LYS 16 N 0.00 0.18 0.05 1.13 2.10 -1.96 -2.74 116.57 115.33 1iur h LYS 16 Ca 0.24 -0.07 -0.24 0.00 -2.00 0.00 0.00 60.65 58.57 1iur h LYS 16 Cb 0.98 -0.01 0.00 0.00 -0.90 0.00 0.00 32.23 32.31 1iur h LYS 16 CO -0.00 0.52 -1.06 1.49 -2.00 0.00 0.00 179.45 178.40 1iur h GLU 17 N 0.16 0.37 0.00 0.07 4.81 -1.09 -3.22 114.58 115.67 1iur h GLU 17 Ca 0.02 -0.46 -0.05 0.00 -0.13 0.00 0.00 59.36 58.74 1iur h GLU 17 Cb 0.71 0.15 -0.01 0.00 0.63 0.00 0.00 28.75 30.23 1iur h GLU 17 CO 0.05 1.15 -0.23 0.28 -0.73 0.00 0.00 179.01 179.53 1iur h VAL 18 N 0.17 0.97 0.00 0.32 2.07 -1.27 -2.05 116.25 116.46 1iur h VAL 18 Ca -0.10 -0.86 -0.00 0.00 0.82 0.00 0.00 66.70 66.56 1iur h VAL 18 Cb 1.73 1.49 -0.00 0.00 -1.52 0.00 0.00 31.29 32.98 1iur h VAL 18 CO 0.18 0.23 -0.01 0.74 0.02 0.00 0.00 177.57 178.73 1iur h THR 19 N 0.00 0.03 0.06 2.57 2.02 -1.49 -2.63 112.91 113.47 1iur h THR 19 Ca -0.00 -0.54 -0.24 0.00 0.77 0.00 0.00 66.41 66.40 1iur h THR 19 Cb 0.47 1.52 -0.02 0.00 -1.74 0.00 0.00 68.15 68.38 1iur h THR 19 CO 0.03 0.01 -1.29 0.28 0.37 0.00 0.00 175.52 174.92 1iur h SER 20 N 0.00 0.19 -0.76 4.18 0.02 -1.48 -3.31 113.55 112.39 1iur h SER 20 Ca -0.00 -0.73 0.01 0.00 -0.84 0.00 0.00 61.79 60.22 1iur h SER 20 Cb 0.52 -0.06 -0.04 0.00 0.14 0.00 0.00 62.40 62.96 1iur h SER 20 CO 0.00 1.54 0.50 -0.37 -1.14 0.00 0.00 176.83 177.36 1iur h VAL 21 N -0.62 1.20 -0.43 2.27 -1.51 -1.50 -1.25 116.25 114.42 1iur h VAL 21 Ca -0.31 -0.37 -0.01 0.00 -1.23 0.00 0.00 66.70 64.77 1iur h VAL 21 Cb 1.53 0.08 -0.02 0.00 -2.13 0.00 0.00 31.29 30.75 1iur h VAL 21 CO -0.06 0.19 0.21 1.62 -1.23 0.00 0.00 177.57 178.31 1iur h VAL 22 N 1.04 1.18 0.00 7.19 3.04 -1.63 0.85 116.25 127.91 1iur h VAL 22 Ca 0.28 -0.49 -0.09 0.00 -1.01 0.00 0.00 66.70 65.39 1iur h VAL 22 Cb -0.11 0.71 -0.01 0.00 -2.01 0.00 0.00 31.29 29.87 1iur h VAL 22 CO -0.06 0.19 -0.44 1.05 -1.01 0.00 0.00 177.57 177.30 1iur h GLU 23 N 0.56 0.00 0.04 4.17 4.11 -1.55 -1.90 114.58 120.01 1iur h GLU 23 Ca 0.15 0.00 -0.28 0.00 0.07 0.00 0.00 59.36 59.30 1iur h GLU 23 Cb 0.11 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.33 1iur h GLU 23 CO -0.02 0.44 -1.48 1.96 0.07 0.00 0.00 179.01 179.98 1iur h GLN 24 N 0.00 0.09 -0.19 1.06 4.20 -0.84 -3.33 115.11 116.10 1iur h GLN 24 Ca -0.00 -0.16 -0.16 0.00 0.06 0.00 0.00 58.65 58.39 1iur h GLN 24 Cb 0.87 0.06 0.00 0.00 0.30 0.00 0.00 27.48 28.72 1iur h GLN 24 CO 0.06 0.86 -0.49 0.00 -0.67 0.00 0.00 178.83 178.59 1iur h ALA 25 N 0.79 0.32 -0.13 3.87 0.00 0.81 -3.08 119.26 121.84 1iur h ALA 25 Ca -0.21 -0.49 0.04 0.00 0.00 0.00 0.00 54.91 54.25 1iur h ALA 25 Cb 1.95 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 19.69 1iur h ALA 25 CO 0.12 0.48 0.12 2.35 0.00 0.00 0.00 179.25 182.32 1iur h TRP 26 N 0.36 0.00 -0.23 0.00 2.91 -1.49 -0.87 115.95 116.62 1iur h TRP 26 Ca -0.01 0.00 0.07 0.00 1.13 0.00 0.00 58.89 60.08 1iur h TRP 26 Cb 1.10 0.00 -0.01 0.00 -0.51 0.00 0.00 29.16 29.74 1iur h TRP 26 CO 0.09 0.00 0.18 0.87 -1.03 0.00 0.00 178.44 178.55 1iur h LYS 27 N 0.00 0.00 -6.86 2.65 1.79 -1.64 -3.42 116.57 109.09 1iur h LYS 27 Ca 0.06 0.00 -0.49 0.00 -2.18 0.00 0.00 60.65 58.04 1iur h LYS 27 Cb 0.30 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 30.95 1iur h LYS 27 CO -0.00 0.00 0.14 -0.51 -1.08 0.00 0.00 179.45 178.00 1iur s LEU 28 N -8.67 3.86 0.00 2.94 1.43 -0.33 -5.03 118.68 112.88 1iur s LEU 28 Ca -0.05 1.22 0.00 0.00 -1.03 0.00 0.00 54.13 54.27 1iur s LEU 28 Cb 0.18 -4.09 0.00 0.00 0.03 0.00 0.00 46.19 42.31 1iur s LEU 28 CO 0.67 -0.38 1.00 -0.81 0.23 0.00 0.00 176.35 177.06 1iur n PRO 29 N -1.12 0.00 0.00 1.29 -0.04 -1.26 -4.67 135.00 129.20 1iur n PRO 29 Ca 0.03 0.58 0.00 0.00 -0.04 0.00 0.00 63.50 64.07 1iur n PRO 29 Cb 0.54 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.50 1iur n PRO 29 CO 0.00 0.00 0.00 -0.85 -0.04 0.00 0.00 175.50 174.61 1iur n GLU 30 N -2.15 0.00 0.06 0.54 0.28 -1.26 -4.83 120.64 113.28 1iur n GLU 30 Ca 0.00 0.00 -0.12 0.00 -0.16 0.00 0.00 57.16 56.88 1iur n GLU 30 Cb 0.00 0.00 -0.05 0.00 1.43 0.00 0.00 31.44 32.82 1iur n GLU 30 CO 0.00 0.00 0.00 0.66 -0.16 0.00 0.00 177.13 177.63 1iur h SER 31 N 0.00 -0.86 1.16 -1.84 4.64 -2.00 -0.35 113.55 114.29 1iur h SER 31 Ca 0.00 0.11 0.00 0.00 -0.47 0.00 0.00 61.79 61.43 1iur h SER 31 Cb 0.00 0.35 0.00 0.00 -0.31 0.00 0.00 62.40 62.44 1iur h SER 31 CO 0.00 -0.36 -0.59 -0.33 -0.87 0.00 0.00 176.83 174.68 1iur h GLU 32 N -0.44 0.00 0.17 4.77 3.07 -1.94 -3.37 114.58 116.85 1iur h GLU 32 Ca 0.06 0.00 -0.01 0.00 -0.50 0.00 0.00 59.36 58.91 1iur h GLU 32 Cb 0.52 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.44 1iur h GLU 32 CO -0.24 0.00 -0.08 -0.09 -1.40 0.00 0.00 179.01 177.19 1iur h ARG 33 N 0.00 -0.23 -0.06 2.33 1.12 -1.69 -3.03 114.38 112.82 1iur h ARG 33 Ca 0.00 0.02 0.02 0.00 -1.11 0.00 0.00 59.98 58.90 1iur h ARG 33 Cb 0.88 0.05 -0.00 0.00 -0.01 0.00 0.00 29.97 30.89 1iur h ARG 33 CO 0.00 0.15 0.20 0.87 -3.11 0.00 0.00 179.97 178.09 1iur h LYS 34 N -0.67 0.00 0.00 0.20 6.56 -1.23 -0.31 116.57 121.12 1iur h LYS 34 Ca -0.02 0.00 -0.01 0.00 -1.06 0.00 0.00 60.65 59.55 1iur h LYS 34 Cb 0.48 0.00 -0.00 0.00 -0.57 0.00 0.00 32.23 32.14 1iur h LYS 34 CO 0.04 0.00 -0.05 0.87 -2.06 0.00 0.00 179.45 178.25 1iur h LYS 35 N 0.00 0.00 0.02 3.15 1.57 -1.68 0.86 116.57 120.49 1iur h LYS 35 Ca 0.03 0.00 -0.32 0.00 -1.87 0.00 0.00 60.65 58.49 1iur h LYS 35 Cb 0.44 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.70 1iur h LYS 35 CO -0.00 0.05 -1.94 -0.89 -0.57 0.00 0.00 179.45 176.11 1iur n ILE 36 N -3.53 1.59 0.06 1.86 -0.00 -0.13 -3.45 119.36 115.75 1iur n ILE 36 Ca -0.02 -0.78 -0.22 0.00 -0.00 0.00 0.00 62.75 61.73 1iur n ILE 36 Cb 0.17 -1.05 -0.15 0.00 -0.00 0.00 0.00 39.64 38.61 1iur n ILE 36 CO 0.00 0.00 0.00 0.40 -0.00 0.00 0.00 176.55 176.95 1iur h ILE 37 N 0.01 0.89 -0.05 1.39 5.03 -1.46 -3.18 117.51 120.14 1iur h ILE 37 Ca -0.38 -2.49 -0.10 0.00 -0.12 0.00 0.00 64.86 61.77 1iur h ILE 37 Cb 2.06 2.72 -0.01 0.00 -3.03 0.00 0.00 36.82 38.56 1iur h ILE 37 CO 0.06 0.86 -0.43 -0.09 -0.68 0.00 0.00 178.15 177.88 1iur h ARG 38 N 0.10 0.11 -0.09 2.37 2.43 0.54 0.19 114.38 120.03 1iur h ARG 38 Ca -0.36 -0.05 -0.05 0.00 -0.81 0.00 0.00 59.98 58.72 1iur h ARG 38 Cb 2.09 -0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 31.64 1iur h ARG 38 CO 0.16 0.52 -0.13 -0.09 -1.51 0.00 0.00 179.97 178.92 1iur h ARG 39 N 0.09 0.24 -0.01 0.20 2.43 -1.69 -1.90 114.38 113.75 1iur h ARG 39 Ca 0.01 -0.15 -0.14 0.00 -0.81 0.00 0.00 59.98 58.89 1iur h ARG 39 Cb 0.79 0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 30.34 1iur h ARG 39 CO 0.06 0.72 -0.64 -0.07 -1.51 0.00 0.00 179.97 178.53 1iur h LEU 40 N -0.21 0.05 -0.41 3.80 -0.00 -1.52 -2.53 115.31 114.49 1iur h LEU 40 Ca 0.01 -0.03 -0.16 0.00 -0.00 0.00 0.00 57.88 57.69 1iur h LEU 40 Cb 0.69 -0.01 -0.00 0.00 -0.00 0.00 0.00 40.66 41.34 1iur h LEU 40 CO 0.03 0.67 -0.44 0.22 -0.00 0.00 0.00 178.44 178.92 1iur h TYR 41 N 0.03 1.03 -0.50 1.13 5.03 -0.96 -1.82 116.97 120.91 1iur h TYR 41 Ca -0.01 -0.33 -0.03 0.00 2.58 0.00 0.00 58.73 60.94 1iur h TYR 41 Cb 1.13 -0.21 -0.02 0.00 1.55 0.00 0.00 36.73 39.18 1iur h TYR 41 CO 0.00 1.13 0.04 1.28 -1.32 0.00 0.00 178.16 179.30 1iur n LEU 42 N -4.03 4.99 0.00 2.82 4.77 -0.72 -4.14 117.00 120.69 1iur n LEU 42 Ca -0.03 -2.54 0.00 0.00 -0.03 0.00 0.00 56.01 53.41 1iur n LEU 42 Cb 0.57 -0.66 0.00 0.00 -2.33 0.00 0.00 43.42 41.00 1iur n LEU 42 CO 0.49 0.59 -0.38 1.17 -1.33 0.00 0.00 177.39 177.92 1iur n LYS 43 N 0.42 1.87 -1.07 3.23 0.00 -0.96 -4.75 118.16 116.90 1iur n LYS 43 Ca 0.25 0.00 -0.24 0.00 0.00 0.00 0.00 58.31 58.32 1iur n LYS 43 Cb 1.06 -0.88 0.09 0.00 0.00 0.00 0.00 35.03 35.30 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 -1.88 2.47 -2.73 5.64 7.02 -0.70 -4.86 117.44 122.40 1iur n TRP 44 Ca 0.00 -2.18 -0.42 0.00 -1.02 0.00 0.00 57.50 53.87 1iur n TRP 44 Cb 0.38 -1.07 -0.03 0.00 -2.42 0.00 0.00 31.31 28.17 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 -2.82 3.45 0.20 -5.99 2.46 -1.26 -4.83 115.29 106.51 1iur s HIS 45 Ca 0.48 1.48 -0.10 0.00 0.47 0.00 0.00 55.06 57.39 1iur s HIS 45 Cb 0.39 -3.16 0.26 0.00 -0.13 0.00 0.00 32.58 29.93 1iur s HIS 45 CO 0.03 -0.28 1.74 -1.35 -2.47 0.00 0.00 174.74 172.40 1iur h PRO 46 N 7.23 0.35 -0.22 2.88 0.11 -1.91 -0.08 132.00 140.36 1iur h PRO 46 Ca -0.28 -0.02 -0.02 0.00 0.11 0.00 0.00 66.00 65.78 1iur h PRO 46 Cb 1.12 -0.08 -0.01 0.00 0.11 0.00 0.00 31.00 32.15 1iur h PRO 46 CO 0.88 0.23 0.04 0.22 -0.21 0.00 0.00 178.00 179.16 1iur h ASP 47 N 0.36 0.34 -0.20 -2.05 3.58 -1.92 -2.81 116.42 113.72 1iur h ASP 47 Ca 0.29 -0.25 0.00 0.00 0.42 0.00 0.00 57.03 57.49 1iur h ASP 47 Cb 0.37 -0.09 -0.01 0.00 1.72 0.00 0.00 39.33 41.32 1iur h ASP 47 CO -0.31 0.51 0.13 0.11 -2.88 0.00 0.00 179.24 176.79 1iur h LYS 48 N 0.16 0.26 -7.14 0.28 1.79 -1.84 -3.43 116.57 106.66 1iur h LYS 48 Ca 0.07 -0.02 -0.48 0.00 -2.18 0.00 0.00 60.65 58.04 1iur h LYS 48 Cb 0.31 -0.06 0.05 0.00 -1.58 0.00 0.00 32.23 30.95 1iur h LYS 48 CO 0.00 0.18 0.38 -0.80 -1.08 0.00 0.00 179.45 178.14 1iur s ASN 49 N -6.88 6.02 0.06 0.86 0.01 -0.09 -4.99 114.94 109.93 1iur s ASN 49 Ca -0.07 1.88 -0.27 0.00 -0.71 0.00 0.00 52.86 53.70 1iur s ASN 49 Cb 0.17 -2.55 -0.13 0.00 0.41 0.00 0.00 41.25 39.16 1iur s ASN 49 CO 0.70 -1.00 1.42 -0.65 -1.51 0.00 0.00 177.10 176.06 1iur h PRO 50 N 0.95 -0.73 -1.00 -0.60 0.11 -1.83 -3.44 132.00 125.47 1iur h PRO 50 Ca -0.48 0.05 0.07 0.00 0.11 0.00 0.00 66.00 65.75 1iur h PRO 50 Cb 1.22 0.16 -0.21 0.00 0.11 0.00 0.00 31.00 32.29 1iur h PRO 50 CO 0.58 -0.48 -0.31 -1.83 -0.21 0.00 0.00 178.00 175.75 1iur s GLU 51 N -5.13 0.56 -0.30 1.05 -1.05 -1.26 -5.07 118.70 107.50 1iur s GLU 51 Ca -0.13 0.85 -0.14 0.00 -0.15 0.00 0.00 54.97 55.40 1iur s GLU 51 Cb 0.03 0.45 0.18 0.00 -0.44 0.00 0.00 34.13 34.36 1iur s GLU 51 CO 0.45 -0.76 1.12 0.54 0.95 0.00 0.00 175.26 177.56 1iur s ASN 52 N 2.85 -0.18 0.04 0.83 4.22 -1.26 -5.03 114.94 116.41 1iur s ASN 52 Ca 0.17 -0.00 0.23 0.00 -2.14 0.00 0.00 52.86 51.12 1iur s ASN 52 Cb -0.13 0.93 0.02 0.00 1.28 0.00 0.00 41.25 43.35 1iur s ASN 52 CO -0.23 -0.03 1.00 0.00 -2.04 0.00 0.00 177.10 175.81 1iur n HIS 53 N 4.74 0.22 -0.11 1.54 1.44 -1.26 -3.72 115.22 118.07 1iur n HIS 53 Ca 0.09 0.06 -0.17 0.00 -2.01 0.00 0.00 57.72 55.69 1iur n HIS 53 Cb 0.60 -0.39 -0.09 0.00 0.12 0.00 0.00 29.99 30.23 1iur n HIS 53 CO 0.00 0.00 0.00 -3.47 -2.81 0.00 0.00 176.34 170.06 1iur n ASP 54 N -1.91 2.14 -0.16 4.39 -0.08 -1.26 -3.85 116.55 115.82 1iur n ASP 54 Ca 0.02 0.00 -0.09 0.00 -1.51 0.00 0.00 54.79 53.21 1iur n ASP 54 Cb 0.43 -0.43 0.00 0.00 2.34 0.00 0.00 41.12 43.47 1iur n ASP 54 CO 0.00 0.00 0.00 0.40 0.12 0.00 0.00 177.20 177.72 1iur h ILE 55 N -0.24 1.23 -0.18 5.18 2.04 -1.97 -0.64 117.51 122.93 1iur h ILE 55 Ca -0.49 -0.75 -0.10 0.00 1.00 0.00 0.00 64.86 64.52 1iur h ILE 55 Cb 1.65 0.83 -0.00 0.00 -0.74 0.00 0.00 36.82 38.57 1iur h ILE 55 CO -0.15 0.27 -0.27 0.00 0.00 0.00 0.00 178.15 178.00 1iur h ALA 56 N 1.00 0.27 -0.82 1.87 0.00 -1.81 -3.06 119.26 116.71 1iur h ALA 56 Ca 0.15 -0.39 -0.01 0.00 0.00 0.00 0.00 54.91 54.66 1iur h ALA 56 Cb 0.27 -0.05 -0.04 0.00 0.00 0.00 0.00 17.79 17.97 1iur h ALA 56 CO -0.00 0.26 0.47 -0.97 0.00 0.00 0.00 179.25 179.01 1iur h ASN 57 N 0.14 1.01 0.04 0.00 -0.73 -1.65 -0.28 115.58 114.11 1iur h ASN 57 Ca 0.02 -0.07 0.01 0.00 1.87 0.00 0.00 56.30 58.12 1iur h ASN 57 Cb 0.85 -0.26 -0.01 0.00 0.27 0.00 0.00 38.32 39.17 1iur h ASN 57 CO 0.06 0.79 -0.09 -0.08 -0.37 0.00 0.00 177.43 177.75 1iur h GLU 58 N 1.14 -0.17 -0.09 6.67 4.81 -1.10 0.19 114.58 126.03 1iur h GLU 58 Ca 0.29 0.01 -0.10 0.00 -0.13 0.00 0.00 59.36 59.43 1iur h GLU 58 Cb -0.00 0.04 -0.01 0.00 0.63 0.00 0.00 28.75 29.40 1iur h GLU 58 CO -0.05 -0.11 -0.40 0.28 -0.73 0.00 0.00 179.01 178.00 1iur h VAL 59 N -0.18 1.30 -0.25 0.32 2.07 -1.40 -2.95 116.25 115.16 1iur h VAL 59 Ca 0.02 -1.48 -0.15 0.00 0.82 0.00 0.00 66.70 65.91 1iur h VAL 59 Cb 0.19 1.68 -0.01 0.00 -1.52 0.00 0.00 31.29 31.64 1iur h VAL 59 CO -0.06 0.44 -0.45 0.15 0.02 0.00 0.00 177.57 177.67 1iur h PHE 60 N 0.17 0.78 -0.88 1.57 3.04 -0.61 -0.08 116.94 120.93 1iur h PHE 60 Ca 0.02 -0.24 0.01 0.00 3.98 0.00 0.00 57.97 61.73 1iur h PHE 60 Cb 0.79 -0.16 -0.04 0.00 2.56 0.00 0.00 35.95 39.09 1iur h PHE 60 CO 0.01 0.98 0.57 0.87 -2.02 0.00 0.00 178.31 178.72 1iur h LYS 61 N 0.52 1.17 0.15 1.11 1.79 -0.47 -1.20 116.57 119.63 1iur h LYS 61 Ca 0.03 -0.08 -0.31 0.00 -2.18 0.00 0.00 60.65 58.12 1iur h LYS 61 Cb 0.98 -0.26 0.00 0.00 -1.58 0.00 0.00 32.23 31.38 1iur h LYS 61 CO 0.09 0.78 -1.51 1.25 -1.08 0.00 0.00 179.45 178.98 1iur h HIS 62 N 1.20 0.57 -0.64 -1.35 2.76 -1.49 -2.83 115.15 113.37 1iur h HIS 62 Ca 0.32 -0.41 0.00 0.00 -2.20 0.00 0.00 60.37 58.08 1iur h HIS 62 Cb -0.12 -0.02 -0.03 0.00 1.55 0.00 0.00 27.41 28.78 1iur h HIS 62 CO 0.00 1.43 0.41 1.25 -1.30 0.00 0.00 177.93 179.72 1iur h LEU 63 N 0.08 0.74 0.15 0.26 5.85 -0.74 0.14 115.31 121.79 1iur h LEU 63 Ca -0.24 -0.02 -0.29 0.00 0.84 0.00 0.00 57.88 58.17 1iur h LEU 63 Cb 2.04 -0.18 0.01 0.00 0.37 0.00 0.00 40.66 42.89 1iur h LEU 63 CO 0.19 0.54 -1.34 0.06 -0.34 0.00 0.00 178.44 177.55 1iur h GLN 64 N 0.87 0.31 -0.03 1.25 3.07 -1.33 -3.29 115.11 115.96 1iur h GLN 64 Ca 0.23 -0.53 -0.11 0.00 0.09 0.00 0.00 58.65 58.33 1iur h GLN 64 Cb -0.09 0.20 -0.01 0.00 0.08 0.00 0.00 27.48 27.66 1iur h GLN 64 CO -0.05 1.24 -0.48 -0.97 0.09 0.00 0.00 178.83 178.66 1iur h ASN 65 N 0.09 0.08 0.39 0.06 -1.24 -1.18 -2.81 115.58 110.95 1iur h ASN 65 Ca -0.18 -0.03 -0.06 0.00 0.71 0.00 0.00 56.30 56.74 1iur h ASN 65 Cb 2.01 -0.02 -0.01 0.00 0.73 0.00 0.00 38.32 41.03 1iur h ASN 65 CO 0.21 0.55 -0.28 -0.33 -1.29 0.00 0.00 177.43 176.28 1iur h GLU 66 N 0.06 0.00 0.15 6.67 5.08 -0.81 -2.09 114.58 123.64 1iur h GLU 66 Ca 0.00 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.35 1iur h GLU 66 Cb 0.87 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.12 1iur h GLU 66 CO 0.07 0.28 -0.07 0.82 -1.00 0.00 0.00 179.01 179.11 1iur h ILE 67 N 0.00 0.00 -0.33 3.13 2.04 -1.57 -2.92 117.51 117.87 1iur h ILE 67 Ca -0.00 -0.06 0.10 0.00 1.00 0.00 0.00 64.86 65.89 1iur h ILE 67 Cb 0.55 0.00 -0.01 0.00 -0.74 0.00 0.00 36.82 36.62 1iur h ILE 67 CO 0.04 0.00 0.28 -0.55 0.00 0.00 0.00 178.15 177.91 1iur h ASN 68 N -0.26 0.00 -0.49 1.72 -1.07 -1.62 0.61 115.58 114.46 1iur h ASN 68 Ca -0.02 0.00 0.02 0.00 0.07 0.00 0.00 56.30 56.36 1iur h ASN 68 Cb 0.15 0.00 -0.03 0.00 -2.07 0.00 0.00 38.32 36.38 1iur h ASN 68 CO 0.03 0.00 0.31 -0.09 0.07 0.00 0.00 177.43 177.75 1iur h ARG 69 N 0.00 0.61 0.07 4.14 2.43 -1.36 -1.68 114.38 118.59 1iur h ARG 69 Ca 0.16 -0.04 -0.36 0.00 -0.81 0.00 0.00 59.98 58.93 1iur h ARG 69 Cb 0.71 -0.14 -0.04 0.00 -0.42 0.00 0.00 29.97 30.08 1iur h ARG 69 CO -0.00 0.40 -2.09 1.28 -1.51 0.00 0.00 179.97 178.05 1iur n LEU 70 N -4.78 2.25 0.22 3.80 4.77 -0.53 -3.60 117.00 119.13 1iur n LEU 70 Ca 0.03 0.15 0.17 0.00 -0.03 0.00 0.00 56.01 56.32 1iur n LEU 70 Cb 0.05 -0.76 0.83 0.00 -2.33 0.00 0.00 43.42 41.22 1iur n LEU 70 CO 0.33 0.78 1.14 -0.08 -1.33 0.00 0.00 177.39 178.23 1iur h GLU 71 N 0.04 0.00 0.00 3.23 4.22 0.15 0.23 114.58 122.45 1iur h GLU 71 Ca -0.45 0.00 -0.03 0.00 0.08 0.00 0.00 59.36 58.96 1iur h GLU 71 Cb 2.02 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 31.26 1iur h GLU 71 CO 0.04 0.00 -0.33 -0.22 -2.18 0.00 0.00 179.01 176.32 1iur h LYS 72 N 0.00 0.00 -0.08 1.92 3.64 -1.46 -3.02 116.57 117.57 1iur h LYS 72 Ca 0.07 0.00 0.02 0.00 -1.27 0.00 0.00 60.65 59.48 1iur h LYS 72 Cb 0.41 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 32.23 1iur h LYS 72 CO -0.00 0.31 0.07 -0.56 -2.27 0.00 0.00 179.45 177.00 1iur h GLN 73 N -1.00 0.00 0.00 1.90 -0.00 -1.56 -0.69 115.11 113.75 1iur h GLN 73 Ca -0.05 0.00 -0.19 0.00 -0.00 0.00 0.00 58.65 58.41 1iur h GLN 73 Cb 0.51 0.00 -0.03 0.00 -0.00 0.00 0.00 27.48 27.96 1iur h GLN 73 CO -0.03 0.00 -0.89 0.00 -0.00 0.00 0.00 178.83 177.91 1iur h ALA 74 N 1.95 0.52 0.02 0.06 0.00 -0.70 -2.63 119.26 118.48 1iur h ALA 74 Ca 0.04 -0.81 -0.00 0.00 0.00 0.00 0.00 54.91 54.14 1iur h ALA 74 Cb 0.17 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.82 1iur h ALA 74 CO -0.00 1.11 -0.01 0.35 0.00 0.00 0.00 179.25 180.71 1iur h PHE 75 N 0.00 -0.02 0.44 0.00 3.04 -1.04 -3.41 116.94 115.96 1iur h PHE 75 Ca -0.01 -0.00 -0.02 0.00 3.98 0.00 0.00 57.97 61.92 1iur h PHE 75 Cb 1.58 0.01 0.00 0.00 2.56 0.00 0.00 35.95 40.10 1iur h PHE 75 CO 0.00 -0.01 -0.21 -0.07 -2.02 0.00 0.00 178.31 175.99 1iur h LEU 76 N -0.20 -0.50 -2.44 0.59 4.07 -1.44 -3.48 115.31 111.91 1iur h LEU 76 Ca -0.00 0.02 -0.10 0.00 0.08 0.00 0.00 57.88 57.87 1iur h LEU 76 Cb 0.02 0.13 0.08 0.00 1.08 0.00 0.00 40.66 41.97 1iur h LEU 76 CO 0.00 -0.36 -0.35 -0.67 -1.08 0.00 0.00 178.44 175.99 1iur n ASP 77 N -3.61 -6.97 -3.72 -0.43 2.03 -0.99 -5.04 116.55 97.82 1iur n ASP 77 Ca -0.07 -0.33 -0.17 0.00 0.52 0.00 0.00 54.79 54.74 1iur n ASP 77 Cb 0.23 -4.99 -0.16 0.00 -0.72 0.00 0.00 41.12 35.48 1iur n ASP 77 CO 0.00 0.00 0.00 -1.10 -1.92 0.00 0.00 177.20 174.18 1iur s GLN 78 N -3.56 -0.02 0.01 -0.67 -0.21 -1.26 -5.12 119.66 108.83 1iur s GLN 78 Ca 0.19 0.35 -0.03 0.00 0.02 0.00 0.00 55.36 55.89 1iur s GLN 78 Cb -0.02 -0.33 -0.01 0.00 1.00 0.00 0.00 33.01 33.64 1iur s GLN 78 CO 0.70 -0.25 0.03 1.21 -2.12 0.00 0.00 175.29 174.86 1iur s ASN 79 N 1.67 0.15 0.36 5.90 2.47 -1.26 -5.17 114.94 119.06 1iur s ASN 79 Ca -0.02 -0.37 0.04 0.00 0.42 0.00 0.00 52.86 52.93 1iur s ASN 79 Cb -0.12 0.14 -0.01 0.00 -1.45 0.00 0.00 41.25 39.80 1iur s ASN 79 CO -0.04 -0.31 0.52 0.00 -3.72 0.00 0.00 177.10 173.56 1iur s ALA 80 N -1.35 3.99 0.00 1.71 0.00 -1.26 -4.99 121.76 119.86 1iur s ALA 80 Ca -0.15 -1.25 0.00 0.00 0.00 0.00 0.00 51.96 50.57 1iur s ALA 80 Cb -0.09 -1.87 0.00 0.00 0.00 0.00 0.00 23.12 21.16 1iur s ALA 80 CO -0.00 -0.10 0.00 -3.47 0.00 0.00 0.00 175.76 172.19 1iur n ASP 81 N -1.76 0.00 -0.09 0.00 2.03 -1.26 -5.00 116.55 110.48 1iur n ASP 81 Ca -0.01 0.00 -0.15 0.00 0.52 0.00 0.00 54.79 55.14 1iur n ASP 81 Cb 0.58 0.43 -0.08 0.00 -0.72 0.00 0.00 41.12 41.33 1iur n ASP 81 CO 0.00 0.00 0.00 0.03 -1.92 0.00 0.00 177.20 175.31 1iur h ARG 82 N 0.00 0.00 -4.96 -0.67 3.08 -2.09 -3.49 114.38 106.25 1iur h ARG 82 Ca 0.00 0.00 -0.40 0.00 0.07 0.00 0.00 59.98 59.65 1iur h ARG 82 Cb 0.00 0.00 -0.14 0.00 0.08 0.00 0.00 29.97 29.91 1iur h ARG 82 CO 0.00 0.64 -0.59 0.00 -1.07 0.00 0.00 179.97 178.94 1iur s ALA 83 N -2.48 1.98 -0.29 0.04 0.00 -1.26 -5.15 121.76 114.60 1iur s ALA 83 Ca -0.23 -1.83 0.02 0.00 0.00 0.00 0.00 51.96 49.92 1iur s ALA 83 Cb 0.04 0.98 0.18 0.00 0.00 0.00 0.00 23.12 24.32 1iur s ALA 83 CO 0.45 -0.43 0.53 0.45 0.00 0.00 0.00 175.76 176.76 1iur s SER 84 N -3.38 -0.93 -0.30 0.00 0.15 -1.26 -4.80 113.70 103.19 1iur s SER 84 Ca 0.36 0.28 0.08 0.00 0.70 0.00 0.00 55.95 57.37 1iur s SER 84 Cb 0.07 1.77 0.47 0.00 -1.71 0.00 0.00 66.02 66.63 1iur s SER 84 CO 0.15 -0.30 1.38 0.54 1.20 0.00 0.00 173.24 176.21 1iur n ARG 85 N 5.40 2.20 -0.12 5.44 3.00 -1.26 -4.63 116.66 126.70 1iur n ARG 85 Ca 0.01 -3.45 -0.20 0.00 -0.01 0.00 0.00 57.85 54.20 1iur n ARG 85 Cb 0.52 -1.90 -0.10 0.00 0.00 0.00 0.00 32.46 30.98 1iur n ARG 85 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.63 175.50 1iur n ARG 86 N -1.02 0.57 -4.36 5.56 0.63 -1.26 -5.00 116.66 111.78 1iur n ARG 86 Ca 0.34 0.17 -0.19 0.00 -0.92 0.00 0.00 57.85 57.25 1iur n ARG 86 Cb 0.91 -1.45 -0.15 0.00 0.45 0.00 0.00 32.46 32.22 1iur n ARG 86 CO 0.00 0.00 0.00 0.99 -2.51 0.00 0.00 177.63 176.11 1iur s THR 87 N -2.47 0.71 -2.84 5.15 2.01 -1.26 -5.34 115.64 111.60 1iur s THR 87 Ca -0.33 -0.37 0.25 0.00 0.31 0.00 0.00 61.69 61.55 1iur s THR 87 Cb 0.10 -0.61 0.30 0.00 0.01 0.00 0.00 72.50 72.30 1iur s THR 87 CO 0.51 0.21 1.41 0.49 -0.69 0.00 0.00 174.62 176.56