#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iur n HIS 2 N 0.00 0.00 0.32 2.03 -0.00 -1.26 -4.77 115.22 111.54 1iur n HIS 2 Ca 0.00 0.00 -0.17 0.00 -0.00 0.00 0.00 57.72 57.55 1iur n HIS 2 Cb 0.00 -0.17 -0.09 0.00 -0.00 0.00 0.00 29.99 29.74 1iur n HIS 2 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 176.34 176.79 1iur h HIS 3 N 0.00 -0.72 -1.46 1.57 -0.00 -2.08 -3.38 115.15 109.07 1iur h HIS 3 Ca -0.10 -0.02 -0.39 0.00 -0.00 0.00 0.00 60.37 59.86 1iur h HIS 3 Cb 1.15 0.24 -0.02 0.00 -0.00 0.00 0.00 27.41 28.78 1iur h HIS 3 CO 0.00 -0.45 1.17 -1.01 -0.00 0.00 0.00 177.93 177.65 1iur s HIS 4 N -6.06 1.45 0.78 2.45 0.09 -1.26 -4.95 115.29 107.79 1iur s HIS 4 Ca -0.17 1.13 -0.11 0.00 -0.00 0.00 0.00 55.06 55.90 1iur s HIS 4 Cb 0.04 -3.86 0.07 0.00 -0.00 0.00 0.00 32.58 28.82 1iur s HIS 4 CO 0.62 -2.19 1.11 -3.38 -0.00 0.00 0.00 174.74 170.91 1iur s HIS 5 N 10.84 2.35 0.87 1.40 -0.00 -1.26 -5.04 115.29 124.44 1iur s HIS 5 Ca 0.79 1.61 -0.09 0.00 -0.00 0.00 0.00 55.06 57.37 1iur s HIS 5 Cb -0.13 -3.16 0.18 0.00 -0.00 0.00 0.00 32.58 29.48 1iur s HIS 5 CO 0.17 -2.04 1.19 -1.01 -0.00 0.00 0.00 174.74 173.04 1iur s HIS 6 N -2.70 1.39 -0.36 0.38 0.09 -1.26 -5.08 115.29 107.75 1iur s HIS 6 Ca 0.64 -0.03 0.01 0.00 -0.00 0.00 0.00 55.06 55.69 1iur s HIS 6 Cb -0.20 -3.63 0.11 0.00 -0.00 0.00 0.00 32.58 28.87 1iur s HIS 6 CO 0.53 -2.31 0.13 -1.58 -0.00 0.00 0.00 174.74 171.51 1iur s HIS 7 N -3.57 2.43 0.74 1.40 5.65 -1.26 -5.12 115.29 115.55 1iur s HIS 7 Ca 0.72 -2.33 -0.11 0.00 0.25 0.00 0.00 55.06 53.59 1iur s HIS 7 Cb -0.04 -2.16 0.17 0.00 -1.18 0.00 0.00 32.58 29.37 1iur s HIS 7 CO 0.49 -0.87 1.01 1.28 -0.65 0.00 0.00 174.74 176.00 1iur n LEU 8 N 4.28 0.00 -4.24 8.88 4.32 -1.26 -5.02 117.00 123.96 1iur n LEU 8 Ca 0.02 -1.25 -0.43 0.00 -0.02 0.00 0.00 56.01 54.33 1iur n LEU 8 Cb 0.40 -0.75 -0.04 0.00 -1.62 0.00 0.00 43.42 41.40 1iur n LEU 8 CO 0.19 -1.18 0.34 -0.69 -1.22 0.00 0.00 177.39 174.82 1iur s VAL 9 N -3.14 4.98 -0.10 4.08 1.01 -1.26 -5.05 120.40 120.92 1iur s VAL 9 Ca 0.58 -2.84 -0.29 0.00 0.00 0.00 0.00 61.98 59.43 1iur s VAL 9 Cb -0.02 -4.10 -0.04 0.00 0.00 0.00 0.00 36.38 32.22 1iur s VAL 9 CO 0.41 -1.00 1.56 -2.16 0.00 0.00 0.00 175.10 173.90 1iur s PRO 10 N -0.19 4.13 -0.06 2.72 0.04 -1.26 -4.89 135.00 135.49 1iur s PRO 10 Ca 0.20 2.00 0.11 0.00 0.04 0.00 0.00 61.00 63.35 1iur s PRO 10 Cb -0.13 -3.95 -0.23 0.00 0.04 0.00 0.00 34.50 30.23 1iur s PRO 10 CO -0.07 -0.88 0.59 2.89 0.04 0.00 0.00 177.00 179.56 1iur n ARG 11 N 7.10 0.65 0.00 4.56 1.85 -1.26 -4.21 116.66 125.34 1iur n ARG 11 Ca 0.17 0.27 0.09 0.00 -1.00 0.00 0.00 57.85 57.38 1iur n ARG 11 Cb 0.44 -1.77 -0.08 0.00 -1.05 0.00 0.00 32.46 30.00 1iur n ARG 11 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 1iur n GLY 12 N 1.61 -0.58 2.38 2.89 0.00 -1.26 -5.07 105.19 105.17 1iur n GLY 12 Ca -0.20 -0.56 -0.04 0.00 0.00 0.00 0.00 46.02 45.22 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 -1.03 -2.93 0.13 1.61 7.64 -1.26 -5.05 113.62 112.72 1iur n SER 13 Ca 0.05 1.33 0.00 0.00 1.01 0.00 0.00 58.87 61.26 1iur n SER 13 Cb 0.34 -4.77 0.00 0.00 -1.01 0.00 0.00 64.21 58.77 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 1.55 0.16 -0.21 0.44 2.08 -1.26 -4.79 119.36 117.33 1iur n ILE 14 Ca -0.27 0.05 -0.07 0.00 0.56 0.00 0.00 62.75 63.03 1iur n ILE 14 Cb 0.41 -0.62 0.03 0.00 -0.75 0.00 0.00 39.64 38.71 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 0.76 -1.97 1.39 4.07 -1.99 -1.01 115.31 116.56 1iur h LEU 15 Ca 0.00 -0.12 0.02 0.00 0.08 0.00 0.00 57.88 57.87 1iur h LEU 15 Cb 0.00 -0.19 -0.00 0.00 1.08 0.00 0.00 40.66 41.54 1iur h LEU 15 CO 0.00 0.66 0.07 0.07 -1.08 0.00 0.00 178.44 178.16 1iur h LYS 16 N 0.80 0.04 0.12 1.13 2.10 -2.01 -1.65 116.57 117.10 1iur h LYS 16 Ca 0.20 -0.00 -0.28 0.00 -2.00 0.00 0.00 60.65 58.57 1iur h LYS 16 Cb 0.09 -0.01 -0.00 0.00 -0.90 0.00 0.00 32.23 31.41 1iur h LYS 16 CO -0.03 0.03 -1.32 1.49 -2.00 0.00 0.00 179.45 177.61 1iur h GLU 17 N 0.04 0.25 -0.04 0.07 4.81 -1.70 -3.29 114.58 114.73 1iur h GLU 17 Ca 0.05 -0.43 -0.05 0.00 -0.13 0.00 0.00 59.36 58.79 1iur h GLU 17 Cb 0.14 0.16 -0.01 0.00 0.63 0.00 0.00 28.75 29.67 1iur h GLU 17 CO -0.00 1.17 -0.21 0.28 -0.73 0.00 0.00 179.01 179.51 1iur h VAL 18 N 0.07 1.17 0.00 0.32 2.07 -0.30 -1.95 116.25 117.63 1iur h VAL 18 Ca -0.16 -0.81 -0.08 0.00 0.82 0.00 0.00 66.70 66.46 1iur h VAL 18 Cb 1.98 1.39 -0.01 0.00 -1.52 0.00 0.00 31.29 33.13 1iur h VAL 18 CO 0.19 0.24 -0.38 0.74 0.02 0.00 0.00 177.57 178.37 1iur h THR 19 N 0.05 0.89 0.16 2.57 2.02 -1.46 -1.54 112.91 115.60 1iur h THR 19 Ca 0.01 -1.55 -0.24 0.00 0.77 0.00 0.00 66.41 65.40 1iur h THR 19 Cb 0.41 1.94 0.02 0.00 -1.74 0.00 0.00 68.15 68.79 1iur h THR 19 CO 0.03 0.37 -1.09 -1.28 0.37 0.00 0.00 175.52 173.92 1iur h SER 20 N 0.00 0.54 -0.33 4.18 0.87 -1.45 -3.16 113.55 114.20 1iur h SER 20 Ca -0.00 -0.93 -0.12 0.00 -1.23 0.00 0.00 61.79 59.51 1iur h SER 20 Cb 0.91 -0.18 -0.01 0.00 -0.44 0.00 0.00 62.40 62.69 1iur h SER 20 CO 0.05 1.51 -0.26 1.62 -0.53 0.00 0.00 176.83 179.22 1iur h VAL 21 N -0.24 1.29 -0.54 2.23 3.04 -1.40 -2.35 116.25 118.29 1iur h VAL 21 Ca -0.20 -1.41 0.03 0.00 -1.01 0.00 0.00 66.70 64.10 1iur h VAL 21 Cb 1.79 1.46 -0.04 0.00 -2.01 0.00 0.00 31.29 32.50 1iur h VAL 21 CO 0.16 0.46 0.31 1.62 -1.01 0.00 0.00 177.57 179.12 1iur h VAL 22 N 0.53 1.03 -0.03 1.51 3.04 -1.42 -1.79 116.25 119.13 1iur h VAL 22 Ca 0.06 -0.21 -0.09 0.00 -1.01 0.00 0.00 66.70 65.45 1iur h VAL 22 Cb 0.83 0.36 -0.01 0.00 -2.01 0.00 0.00 31.29 30.46 1iur h VAL 22 CO 0.07 0.11 -0.39 1.05 -1.01 0.00 0.00 177.57 177.40 1iur h GLU 23 N 0.61 0.05 0.00 4.17 4.11 -1.53 -2.61 114.58 119.39 1iur h GLU 23 Ca 0.22 -0.02 -0.05 0.00 0.07 0.00 0.00 59.36 59.58 1iur h GLU 23 Cb 0.05 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.30 1iur h GLU 23 CO -0.11 0.44 -0.22 1.96 0.07 0.00 0.00 179.01 181.15 1iur h GLN 24 N 0.05 0.00 -0.00 1.06 1.08 -0.77 -1.80 115.11 114.72 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 0.71 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.14 1iur h GLN 24 CO 0.05 0.22 -0.20 0.00 -0.95 0.00 0.00 178.83 177.95 1iur n ALA 25 N -2.41 2.92 -0.98 3.87 0.00 -0.99 -3.71 120.51 119.22 1iur n ALA 25 Ca -0.02 -0.29 -0.13 0.00 0.00 0.00 0.00 53.44 52.99 1iur n ALA 25 Cb 0.30 -1.27 0.23 0.00 0.00 0.00 0.00 19.45 18.71 1iur n ALA 25 CO 0.00 0.00 0.00 0.91 0.00 0.00 0.00 177.50 178.41 1iur n TRP 26 N -1.04 2.58 -0.47 0.00 8.01 -0.68 -4.02 117.44 121.82 1iur n TRP 26 Ca 0.12 -1.42 0.00 0.00 -1.31 0.00 0.00 57.50 54.88 1iur n TRP 26 Cb 0.31 -0.77 0.00 0.00 -2.01 0.00 0.00 31.31 28.84 1iur n TRP 26 CO 0.00 0.00 0.00 1.63 -1.01 0.00 0.00 177.69 178.31 1iur n LYS 27 N -0.53 -0.12 -4.36 -0.99 4.76 -1.24 -5.08 118.16 110.60 1iur n LYS 27 Ca 0.47 -0.41 -0.19 0.00 -2.87 0.00 0.00 58.31 55.31 1iur n LYS 27 Cb 1.46 -0.76 -0.10 0.00 -1.84 0.00 0.00 35.03 33.78 1iur n LYS 27 CO 0.00 0.00 0.00 -0.48 -1.37 0.00 0.00 177.40 175.55 1iur s LEU 28 N -0.10 2.44 1.26 -0.35 -0.00 -1.26 -5.15 118.68 115.52 1iur s LEU 28 Ca 0.00 -1.13 -0.16 0.00 -0.00 0.00 0.00 54.13 52.84 1iur s LEU 28 Cb 0.00 -0.52 0.31 0.00 -0.00 0.00 0.00 46.19 45.98 1iur s LEU 28 CO 0.00 -0.34 0.91 -0.81 -0.00 0.00 0.00 176.35 176.12 1iur n PRO 29 N -0.44 -3.10 0.23 1.48 -0.04 -1.26 -4.45 135.00 127.42 1iur n PRO 29 Ca -0.07 -0.89 0.17 0.00 -0.04 0.00 0.00 63.50 62.68 1iur n PRO 29 Cb 0.62 -2.07 0.87 0.00 -0.04 0.00 0.00 33.50 32.88 1iur n PRO 29 CO 0.00 0.00 0.00 1.05 -0.04 0.00 0.00 175.50 176.51 1iur h GLU 30 N -2.93 0.00 0.09 0.54 4.11 -1.96 0.35 114.58 114.77 1iur h GLU 30 Ca -0.58 0.00 0.02 0.00 0.07 0.00 0.00 59.36 58.87 1iur h GLU 30 Cb 1.33 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 30.54 1iur h GLU 30 CO 0.44 0.00 -0.36 0.77 0.07 0.00 0.00 179.01 179.93 1iur h SER 31 N 0.00 -1.05 0.64 3.06 0.02 -2.00 -1.72 113.55 112.51 1iur h SER 31 Ca 0.07 0.12 -0.26 0.00 -0.84 0.00 0.00 61.79 60.88 1iur h SER 31 Cb 0.42 0.40 -0.04 0.00 0.14 0.00 0.00 62.40 63.32 1iur h SER 31 CO -0.00 -0.43 -1.51 -0.33 -1.14 0.00 0.00 176.83 173.42 1iur h GLU 32 N -0.56 0.00 -0.31 3.45 3.07 -1.80 -3.32 114.58 115.11 1iur h GLU 32 Ca 0.04 0.00 0.06 0.00 -0.50 0.00 0.00 59.36 58.96 1iur h GLU 32 Cb 0.61 0.00 -0.06 0.00 -0.84 0.00 0.00 28.75 28.46 1iur h GLU 32 CO -0.23 0.56 -0.09 -0.09 -1.40 0.00 0.00 179.01 177.76 1iur h ARG 33 N 0.00 -0.02 0.00 2.33 2.43 -0.83 0.49 114.38 118.78 1iur h ARG 33 Ca -0.21 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 58.96 1iur h ARG 33 Cb 1.90 0.01 0.00 0.00 -0.42 0.00 0.00 29.97 31.45 1iur h ARG 33 CO 0.08 -0.01 0.00 0.36 -1.51 0.00 0.00 179.97 178.89 1iur n LYS 34 N -5.27 0.10 0.06 0.20 2.85 -0.66 -2.93 118.16 112.51 1iur n LYS 34 Ca 0.00 0.22 -0.08 0.00 -1.05 0.00 0.00 58.31 57.40 1iur n LYS 34 Cb 0.19 -1.64 -0.12 0.00 -0.65 0.00 0.00 35.03 32.80 1iur n LYS 34 CO 0.00 0.00 0.00 0.87 -0.05 0.00 0.00 177.40 178.22 1iur h LYS 35 N 0.00 0.02 0.18 -1.58 1.57 -1.02 -3.00 116.57 112.73 1iur h LYS 35 Ca 0.00 -0.04 -0.28 0.00 -1.87 0.00 0.00 60.65 58.46 1iur h LYS 35 Cb 0.44 0.01 0.02 0.00 0.08 0.00 0.00 32.23 32.78 1iur h LYS 35 CO 0.00 1.00 -1.32 0.82 -0.57 0.00 0.00 179.45 179.38 1iur h ILE 36 N 0.01 1.22 -0.15 1.86 1.08 -1.26 -2.73 117.51 117.54 1iur h ILE 36 Ca -0.03 -2.54 -0.05 0.00 -0.39 0.00 0.00 64.86 61.85 1iur h ILE 36 Cb 1.79 2.96 -0.01 0.00 -3.07 0.00 0.00 36.82 38.49 1iur h ILE 36 CO 0.13 0.77 -0.14 0.40 -0.69 0.00 0.00 178.15 178.62 1iur h ILE 37 N -0.13 1.18 0.09 -0.67 1.08 -1.66 -0.90 117.51 116.51 1iur h ILE 37 Ca -0.25 -0.80 -0.20 0.00 -0.39 0.00 0.00 64.86 63.22 1iur h ILE 37 Cb 1.90 1.23 0.02 0.00 -3.07 0.00 0.00 36.82 36.90 1iur h ILE 37 CO 0.17 0.25 -0.83 0.03 -0.69 0.00 0.00 178.15 177.08 1iur h ARG 38 N 0.22 0.40 -0.08 2.37 2.47 -1.63 -1.95 114.38 116.18 1iur h ARG 38 Ca 0.04 -0.55 -0.00 0.00 -1.26 0.00 0.00 59.98 58.21 1iur h ARG 38 Cb 0.39 0.19 -0.00 0.00 -1.65 0.00 0.00 29.97 28.89 1iur h ARG 38 CO 0.02 1.22 0.04 -0.09 0.56 0.00 0.00 179.97 181.73 1iur h ARG 39 N -0.16 0.12 -0.16 0.04 2.43 -1.31 0.13 114.38 115.46 1iur h ARG 39 Ca -0.13 -0.02 -0.02 0.00 -0.81 0.00 0.00 59.98 59.00 1iur h ARG 39 Cb 1.58 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 31.10 1iur h ARG 39 CO 0.16 0.19 0.01 -0.07 -1.51 0.00 0.00 179.97 178.75 1iur h LEU 40 N 0.02 0.28 -0.94 3.80 -0.00 -1.29 0.58 115.31 117.76 1iur h LEU 40 Ca 0.03 -0.30 0.01 0.00 -0.00 0.00 0.00 57.88 57.62 1iur h LEU 40 Cb 0.11 -0.07 -0.05 0.00 -0.00 0.00 0.00 40.66 40.65 1iur h LEU 40 CO -0.00 0.51 0.62 0.22 -0.00 0.00 0.00 178.44 179.79 1iur h TYR 41 N 0.04 1.18 0.07 1.13 5.03 -1.30 0.36 116.97 123.48 1iur h TYR 41 Ca 0.05 0.03 -0.26 0.00 2.58 0.00 0.00 58.73 61.12 1iur h TYR 41 Cb 0.36 -0.40 0.01 0.00 1.55 0.00 0.00 36.73 38.26 1iur h TYR 41 CO 0.03 0.75 -1.12 -0.07 -1.32 0.00 0.00 178.16 176.43 1iur h LEU 42 N 1.28 0.65 -0.70 2.82 3.38 -0.64 -3.28 115.31 118.82 1iur h LEU 42 Ca 0.34 -0.59 -0.13 0.00 0.09 0.00 0.00 57.88 57.60 1iur h LEU 42 Cb -0.15 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.39 1iur h LEU 42 CO -0.07 1.41 -0.36 0.50 0.09 0.00 0.00 178.44 180.01 1iur h LYS 43 N 0.22 0.59 -1.75 1.13 3.11 0.52 -3.11 116.57 117.28 1iur h LYS 43 Ca -0.13 -0.28 -0.57 0.00 -2.81 0.00 0.00 60.65 56.86 1iur h LYS 43 Cb 1.79 -0.01 -0.21 0.00 -1.00 0.00 0.00 32.23 32.80 1iur h LYS 43 CO 0.20 0.86 0.65 0.91 -2.81 0.00 0.00 179.45 179.27 1iur n TRP 44 N -4.05 2.21 -3.62 1.91 7.02 0.12 -4.95 117.44 116.08 1iur n TRP 44 Ca -0.01 -2.22 -0.37 0.00 -1.02 0.00 0.00 57.50 53.87 1iur n TRP 44 Cb 0.49 -1.27 -0.06 0.00 -2.42 0.00 0.00 31.31 28.05 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 -2.69 3.68 0.31 -5.99 2.46 -1.18 -4.87 115.29 107.01 1iur s HIS 45 Ca 0.53 0.84 0.16 0.00 0.47 0.00 0.00 55.06 57.06 1iur s HIS 45 Cb 0.39 -2.17 0.77 0.00 -0.13 0.00 0.00 32.58 31.44 1iur s HIS 45 CO -0.20 0.67 1.81 -1.00 -2.47 0.00 0.00 174.74 173.54 1iur h PRO 46 N 4.71 0.00 0.00 2.88 0.13 -1.89 -2.83 132.00 135.00 1iur h PRO 46 Ca -0.52 0.00 -0.13 0.00 -0.87 0.00 0.00 66.00 64.48 1iur h PRO 46 Cb 1.22 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.33 1iur h PRO 46 CO 0.61 0.37 -0.62 0.22 -0.23 0.00 0.00 178.00 178.35 1iur h ASP 47 N 0.00 0.00 -0.88 1.44 1.82 -1.94 -3.22 116.42 113.64 1iur h ASP 47 Ca -0.00 0.00 -0.47 0.00 -0.39 0.00 0.00 57.03 56.17 1iur h ASP 47 Cb 0.74 0.00 -0.27 0.00 0.68 0.00 0.00 39.33 40.48 1iur h ASP 47 CO 0.05 0.62 0.60 0.29 -1.61 0.00 0.00 179.24 179.18 1iur n LYS 48 N -3.29 2.13 -4.44 0.28 4.76 -1.07 -4.91 118.16 111.62 1iur n LYS 48 Ca 0.01 -2.67 -0.21 0.00 -2.87 0.00 0.00 58.31 52.58 1iur n LYS 48 Cb 0.77 -2.05 -0.14 0.00 -1.84 0.00 0.00 35.03 31.77 1iur n LYS 48 CO 0.00 0.00 0.00 -0.80 -1.37 0.00 0.00 177.40 175.23 1iur s ASN 49 N -1.05 1.67 0.04 4.39 0.01 -1.21 -4.84 114.94 113.94 1iur s ASN 49 Ca 0.51 -0.39 -0.33 0.00 -0.71 0.00 0.00 52.86 51.94 1iur s ASN 49 Cb 0.42 -0.13 -0.18 0.00 0.41 0.00 0.00 41.25 41.77 1iur s ASN 49 CO 0.09 0.08 1.36 1.55 -1.51 0.00 0.00 177.10 178.67 1iur h PRO 50 N 5.20 -1.11 -1.72 -0.60 0.13 -1.91 -3.42 132.00 128.57 1iur h PRO 50 Ca -0.37 0.08 -0.38 0.00 -0.87 0.00 0.00 66.00 64.46 1iur h PRO 50 Cb 1.17 0.25 -0.28 0.00 0.13 0.00 0.00 31.00 32.28 1iur h PRO 50 CO 0.45 -0.74 -0.74 -1.21 -0.23 0.00 0.00 178.00 175.53 1iur s GLU 51 N -5.40 0.97 -0.40 0.86 2.02 -1.26 -5.05 118.70 110.44 1iur s GLU 51 Ca -0.17 -1.58 0.03 0.00 0.02 0.00 0.00 54.97 53.27 1iur s GLU 51 Cb 0.02 -0.76 0.16 0.00 0.10 0.00 0.00 34.13 33.65 1iur s GLU 51 CO 0.52 -1.35 0.35 -0.80 0.02 0.00 0.00 175.26 174.00 1iur s ASN 52 N 0.49 1.47 -0.12 -0.19 -0.87 -1.26 -4.99 114.94 109.47 1iur s ASN 52 Ca 0.31 -2.64 -0.05 0.00 -1.57 0.00 0.00 52.86 48.91 1iur s ASN 52 Cb 0.01 -0.14 -0.02 0.00 -0.02 0.00 0.00 41.25 41.08 1iur s ASN 52 CO -0.12 -0.20 -0.08 -0.74 -2.57 0.00 0.00 177.10 173.39 1iur h HIS 53 N 5.99 0.00 0.02 2.20 2.76 -1.97 -3.14 115.15 121.01 1iur h HIS 53 Ca 0.19 0.00 -0.21 0.00 -2.20 0.00 0.00 60.37 58.15 1iur h HIS 53 Cb 0.95 0.00 -0.02 0.00 1.55 0.00 0.00 27.41 29.89 1iur h HIS 53 CO 0.29 0.02 -0.98 0.38 -1.30 0.00 0.00 177.93 176.34 1iur h ASP 54 N -1.00 0.10 -0.06 3.26 3.04 -1.98 -2.91 116.42 116.87 1iur h ASP 54 Ca -0.00 -0.10 -0.01 0.00 -3.24 0.00 0.00 57.03 53.67 1iur h ASP 54 Cb 0.26 -0.03 -0.00 0.00 -1.04 0.00 0.00 39.33 38.52 1iur h ASP 54 CO -0.00 1.01 -0.02 0.40 -2.04 0.00 0.00 179.24 178.60 1iur h ILE 55 N 0.03 1.30 0.00 4.15 2.04 -1.94 0.60 117.51 123.68 1iur h ILE 55 Ca -0.03 -0.95 -0.06 0.00 1.00 0.00 0.00 64.86 64.82 1iur h ILE 55 Cb 1.69 1.82 -0.01 0.00 -0.74 0.00 0.00 36.82 39.58 1iur h ILE 55 CO 0.14 0.26 -0.27 0.00 0.00 0.00 0.00 178.15 178.27 1iur h ALA 56 N 0.65 1.43 0.13 1.87 0.00 -1.64 -1.72 119.26 119.98 1iur h ALA 56 Ca 0.01 -0.25 -0.28 0.00 0.00 0.00 0.00 54.91 54.40 1iur h ALA 56 Cb 0.42 -0.04 0.01 0.00 0.00 0.00 0.00 17.79 18.17 1iur h ALA 56 CO 0.01 0.34 -1.25 -0.91 0.00 0.00 0.00 179.25 177.44 1iur h ASN 57 N 0.00 0.44 -0.29 0.00 4.21 -1.40 -2.81 115.58 115.72 1iur h ASN 57 Ca -0.00 -0.47 -0.13 0.00 1.21 0.00 0.00 56.30 56.91 1iur h ASN 57 Cb 0.52 -0.14 -0.00 0.00 -1.12 0.00 0.00 38.32 37.58 1iur h ASN 57 CO 0.04 1.37 -0.32 -0.33 -1.29 0.00 0.00 177.43 176.89 1iur h GLU 58 N 0.08 0.72 0.00 0.81 4.39 -0.60 -2.17 114.58 117.80 1iur h GLU 58 Ca -0.14 -0.39 -0.10 0.00 0.34 0.00 0.00 59.36 59.07 1iur h GLU 58 Cb 1.98 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 30.63 1iur h GLU 58 CO 0.21 1.01 -0.50 0.28 -1.16 0.00 0.00 179.01 178.85 1iur h VAL 59 N 0.47 1.35 -0.15 3.13 2.07 -1.43 -2.97 116.25 118.72 1iur h VAL 59 Ca 0.04 -1.70 -0.12 0.00 0.82 0.00 0.00 66.70 65.74 1iur h VAL 59 Cb 0.89 1.92 0.00 0.00 -1.52 0.00 0.00 31.29 32.58 1iur h VAL 59 CO 0.08 0.49 -0.38 0.15 0.02 0.00 0.00 177.57 177.92 1iur h PHE 60 N 0.00 0.68 -0.22 1.57 3.04 -1.42 -0.79 116.94 119.81 1iur h PHE 60 Ca -0.00 -0.26 0.00 0.00 3.98 0.00 0.00 57.97 61.68 1iur h PHE 60 Cb 0.88 -0.12 -0.01 0.00 2.56 0.00 0.00 35.95 39.26 1iur h PHE 60 CO 0.00 1.01 0.14 0.87 -2.02 0.00 0.00 178.31 178.30 1iur h LYS 61 N 0.16 0.29 0.15 1.11 1.57 -1.33 0.59 116.57 119.11 1iur h LYS 61 Ca -0.00 -0.02 -0.31 0.00 -1.87 0.00 0.00 60.65 58.45 1iur h LYS 61 Cb 0.99 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 33.24 1iur h LYS 61 CO 0.08 0.20 -1.48 1.25 -0.57 0.00 0.00 179.45 178.94 1iur h HIS 62 N 0.30 0.56 -0.09 -1.35 2.76 -1.47 -3.14 115.15 112.73 1iur h HIS 62 Ca 0.08 -0.41 -0.14 0.00 -2.20 0.00 0.00 60.37 57.70 1iur h HIS 62 Cb -0.02 -0.02 0.01 0.00 1.55 0.00 0.00 27.41 28.93 1iur h HIS 62 CO 0.00 1.41 -0.48 1.25 -1.30 0.00 0.00 177.93 178.81 1iur h LEU 63 N 0.08 0.58 -0.68 0.26 5.85 -0.58 -1.83 115.31 118.99 1iur h LEU 63 Ca -0.23 -0.65 0.03 0.00 0.84 0.00 0.00 57.88 57.86 1iur h LEU 63 Cb 2.04 -0.17 -0.04 0.00 0.37 0.00 0.00 40.66 42.85 1iur h LEU 63 CO 0.19 1.14 0.43 -0.61 -0.34 0.00 0.00 178.44 179.25 1iur h GLN 64 N 0.06 0.82 -0.15 1.25 4.15 0.03 -2.16 115.11 119.11 1iur h GLN 64 Ca -0.04 -0.05 -0.16 0.00 0.77 0.00 0.00 58.65 59.18 1iur h GLN 64 Cb 1.13 -0.19 -0.01 0.00 0.21 0.00 0.00 27.48 28.63 1iur h GLN 64 CO 0.10 0.54 -0.57 -0.97 -1.93 0.00 0.00 178.83 176.01 1iur h ASN 65 N 0.85 0.51 0.03 -0.69 -1.24 -1.59 -2.99 115.58 110.45 1iur h ASN 65 Ca 0.27 -0.28 -0.02 0.00 0.71 0.00 0.00 56.30 56.99 1iur h ASN 65 Cb -0.00 -0.15 -0.00 0.00 0.73 0.00 0.00 38.32 38.90 1iur h ASN 65 CO -0.10 0.97 -0.05 -0.33 -1.29 0.00 0.00 177.43 176.63 1iur h GLU 66 N 0.34 0.06 0.16 6.67 4.39 -0.77 -0.14 114.58 125.29 1iur h GLU 66 Ca 0.00 -0.01 -0.01 0.00 0.34 0.00 0.00 59.36 59.69 1iur h GLU 66 Cb 1.10 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 29.74 1iur h GLU 66 CO 0.10 0.11 -0.08 0.82 -1.16 0.00 0.00 179.01 178.81 1iur h ILE 67 N 0.06 0.00 -0.12 3.13 2.04 -1.26 -3.03 117.51 118.32 1iur h ILE 67 Ca 0.01 -0.22 0.04 0.00 1.00 0.00 0.00 64.86 65.69 1iur h ILE 67 Cb 0.13 0.00 -0.00 0.00 -0.74 0.00 0.00 36.82 36.21 1iur h ILE 67 CO 0.01 0.00 0.18 -0.55 0.00 0.00 0.00 178.15 177.79 1iur h ASN 68 N -0.44 0.00 -0.43 1.72 7.08 -1.54 0.67 115.58 122.64 1iur h ASN 68 Ca -0.02 0.00 -0.07 0.00 -3.08 0.00 0.00 56.30 53.13 1iur h ASN 68 Cb 0.17 0.00 -0.02 0.00 -2.08 0.00 0.00 38.32 36.39 1iur h ASN 68 CO 0.04 0.00 0.00 -0.09 -2.08 0.00 0.00 177.43 175.30 1iur h ARG 69 N 0.00 0.76 0.08 4.14 2.43 -1.06 -1.62 114.38 119.11 1iur h ARG 69 Ca 0.06 -0.24 -0.36 0.00 -0.81 0.00 0.00 59.98 58.63 1iur h ARG 69 Cb 0.42 -0.07 -0.03 0.00 -0.42 0.00 0.00 29.97 29.87 1iur h ARG 69 CO -0.00 0.83 -2.04 1.28 -1.51 0.00 0.00 179.97 178.53 1iur n LEU 70 N -4.41 2.27 0.21 3.80 4.77 -0.45 -3.28 117.00 119.92 1iur n LEU 70 Ca -0.00 0.18 0.07 0.00 -0.03 0.00 0.00 56.01 56.23 1iur n LEU 70 Cb 0.29 -0.79 0.58 0.00 -2.33 0.00 0.00 43.42 41.17 1iur n LEU 70 CO 0.41 0.77 1.06 -0.08 -1.33 0.00 0.00 177.39 178.22 1iur h GLU 71 N 0.05 0.09 0.00 3.23 4.22 0.22 0.17 114.58 122.56 1iur h GLU 71 Ca -0.43 -0.01 -0.00 0.00 0.08 0.00 0.00 59.36 59.00 1iur h GLU 71 Cb 2.02 -0.02 -0.00 0.00 0.50 0.00 0.00 28.75 31.25 1iur h GLU 71 CO 0.06 0.09 -0.01 -0.22 -2.18 0.00 0.00 179.01 176.74 1iur h LYS 72 N 0.09 0.00 -0.05 1.92 3.11 -1.44 -3.32 116.57 116.87 1iur h LYS 72 Ca 0.02 0.00 0.02 0.00 -2.81 0.00 0.00 60.65 57.88 1iur h LYS 72 Cb 0.04 0.00 -0.00 0.00 -1.00 0.00 0.00 32.23 31.27 1iur h LYS 72 CO -0.00 0.23 0.16 -0.56 -2.81 0.00 0.00 179.45 176.47 1iur h GLN 73 N -1.00 0.00 -1.25 1.90 -0.00 -1.52 -1.43 115.11 111.80 1iur h GLN 73 Ca -0.00 0.00 -0.49 0.00 -0.00 0.00 0.00 58.65 58.16 1iur h GLN 73 Cb 0.24 0.00 -0.21 0.00 -0.00 0.00 0.00 27.48 27.51 1iur h GLN 73 CO -0.00 0.00 0.64 0.00 -0.00 0.00 0.00 178.83 179.46 1iur n ALA 74 N -2.11 5.67 0.00 0.06 0.00 0.04 -4.24 120.51 119.94 1iur n ALA 74 Ca -0.01 -2.53 0.00 0.00 0.00 0.00 0.00 53.44 50.90 1iur n ALA 74 Cb 0.24 -1.56 0.00 0.00 0.00 0.00 0.00 19.45 18.13 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 -0.30 -1.28 -2.53 0.00 7.35 -0.57 -4.97 117.46 115.17 1iur n PHE 75 Ca 0.46 0.00 -0.43 0.00 -0.76 0.00 0.00 57.45 56.72 1iur n PHE 75 Cb 0.66 0.29 0.00 0.00 0.35 0.00 0.00 39.48 40.78 1iur n PHE 75 CO 0.00 0.00 0.00 1.28 -0.76 0.00 0.00 176.76 177.28 1iur n LEU 76 N -2.08 5.17 -1.77 -2.13 4.32 -1.01 -4.71 117.00 114.79 1iur n LEU 76 Ca 0.00 -4.00 -0.16 0.00 -0.02 0.00 0.00 56.01 51.82 1iur n LEU 76 Cb 0.00 -1.73 0.17 0.00 -1.62 0.00 0.00 43.42 40.25 1iur n LEU 76 CO 0.00 0.31 1.00 -0.90 -1.22 0.00 0.00 177.39 176.58 1iur n ASP 77 N 7.86 3.54 -0.05 -1.43 5.75 -1.26 -4.38 116.55 126.58 1iur n ASP 77 Ca 0.48 -3.72 -0.05 0.00 -0.01 0.00 0.00 54.79 51.50 1iur n ASP 77 Cb 0.45 -0.74 -0.07 0.00 -1.03 0.00 0.00 41.12 39.72 1iur n ASP 77 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1iur n GLN 78 N -1.11 2.26 -1.43 0.11 1.13 -1.26 -5.13 117.38 111.96 1iur n GLN 78 Ca 0.48 0.00 0.00 0.00 -1.94 0.00 0.00 57.00 55.54 1iur n GLN 78 Cb 1.29 -1.24 0.00 0.00 0.11 0.00 0.00 30.24 30.40 1iur n GLN 78 CO 0.00 0.00 0.00 -1.71 -1.44 0.00 0.00 177.06 173.91 1iur n ASN 79 N -2.40 -7.71 -4.66 1.08 2.85 -1.26 -5.03 115.26 98.13 1iur n ASN 79 Ca -0.16 1.69 -0.29 0.00 -0.11 0.00 0.00 54.58 55.70 1iur n ASN 79 Cb 0.80 -4.52 -0.10 0.00 1.24 0.00 0.00 39.78 37.20 1iur n ASN 79 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1iur s ALA 80 N -5.21 3.46 0.00 5.20 0.00 -1.26 -5.06 121.76 118.88 1iur s ALA 80 Ca 0.00 -1.70 0.00 0.00 0.00 0.00 0.00 51.96 50.26 1iur s ALA 80 Cb 0.00 0.13 0.00 0.00 0.00 0.00 0.00 23.12 23.25 1iur s ALA 80 CO 0.00 -0.09 0.00 -0.25 0.00 0.00 0.00 175.76 175.42 1iur n ASP 81 N -1.06 0.00 -2.58 0.00 9.92 -1.26 -5.04 116.55 116.53 1iur n ASP 81 Ca -0.09 0.00 -0.21 0.00 -0.53 0.00 0.00 54.79 53.95 1iur n ASP 81 Cb 0.67 0.13 0.01 0.00 -0.64 0.00 0.00 41.12 41.29 1iur n ASP 81 CO 0.00 0.00 0.00 0.54 0.13 0.00 0.00 177.20 177.87 1iur n ARG 82 N -2.23 -2.76 -3.65 -1.24 1.74 -1.26 -4.94 116.66 102.32 1iur n ARG 82 Ca 0.00 0.98 -0.02 0.00 -0.77 0.00 0.00 57.85 58.03 1iur n ARG 82 Cb 0.00 -5.70 -0.07 0.00 -1.02 0.00 0.00 32.46 25.67 1iur n ARG 82 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1iur s ALA 83 N -3.09 -2.33 -0.11 7.54 0.00 -1.26 -5.09 121.76 117.43 1iur s ALA 83 Ca 0.10 1.89 -0.04 0.00 0.00 0.00 0.00 51.96 53.91 1iur s ALA 83 Cb -0.05 -1.78 -0.01 0.00 0.00 0.00 0.00 23.12 21.28 1iur s ALA 83 CO 0.13 -0.23 -0.08 0.66 0.00 0.00 0.00 175.76 176.24 1iur h SER 84 N 4.40 0.00 -3.57 0.00 4.64 -2.05 -3.45 113.55 113.52 1iur h SER 84 Ca -0.27 0.00 -0.66 0.00 -0.47 0.00 0.00 61.79 60.38 1iur h SER 84 Cb 1.18 0.00 -0.26 0.00 -0.31 0.00 0.00 62.40 63.01 1iur h SER 84 CO 0.19 0.58 -0.65 0.00 -0.87 0.00 0.00 176.83 176.08 1iur s ARG 85 N -1.82 3.31 -0.28 4.77 1.70 -1.26 -5.07 118.95 120.30 1iur s ARG 85 Ca -0.07 -0.70 0.03 0.00 -0.47 0.00 0.00 55.73 54.53 1iur s ARG 85 Cb 0.01 -3.26 0.07 0.00 -0.57 0.00 0.00 34.95 31.20 1iur s ARG 85 CO 0.10 -0.31 -0.05 1.03 -1.08 0.00 0.00 175.30 174.99 1iur s ARG 86 N 1.52 1.89 -0.01 3.89 0.52 -1.26 -5.10 118.95 120.40 1iur s ARG 86 Ca 0.04 -1.44 0.01 0.00 -0.52 0.00 0.00 55.73 53.82 1iur s ARG 86 Cb -0.16 -2.91 0.00 0.00 0.52 0.00 0.00 34.95 32.40 1iur s ARG 86 CO 0.01 -0.69 -0.04 -0.08 0.02 0.00 0.00 175.30 174.51 1iur s THR 87 N 1.10 0.39 0.00 0.02 -1.32 -1.26 -5.26 115.64 109.31 1iur s THR 87 Ca -0.02 -0.17 0.00 0.00 -1.21 0.00 0.00 61.69 60.29 1iur s THR 87 Cb -0.19 -0.36 0.00 0.00 -1.51 0.00 0.00 72.50 70.43 1iur s THR 87 CO -0.07 0.13 0.00 0.49 -2.21 0.00 0.00 174.62 172.97