#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 -0.67 -0.27 2.03 -0.00 -1.26 -5.14 115.29 109.98 1iur s HIS 2 Ca 0.00 1.57 0.02 0.00 -0.00 0.00 0.00 55.06 56.65 1iur s HIS 2 Cb 0.00 0.36 0.07 0.00 -0.00 0.00 0.00 32.58 33.00 1iur s HIS 2 CO 0.00 -0.33 -0.05 -1.01 -0.00 0.00 0.00 174.74 173.35 1iur s HIS 3 N 0.54 2.95 -0.28 0.38 4.02 -1.26 -5.08 115.29 116.56 1iur s HIS 3 Ca -0.01 -2.19 0.01 0.00 1.02 0.00 0.00 55.06 53.89 1iur s HIS 3 Cb -0.05 -1.95 0.08 0.00 -1.02 0.00 0.00 32.58 29.64 1iur s HIS 3 CO -0.06 -0.85 0.01 -3.38 1.02 0.00 0.00 174.74 171.48 1iur s HIS 4 N 1.20 2.68 0.02 1.40 -0.00 -1.26 -5.11 115.29 114.22 1iur s HIS 4 Ca -0.04 -2.14 -0.17 0.00 -0.00 0.00 0.00 55.06 52.71 1iur s HIS 4 Cb -0.19 -2.02 -0.06 0.00 -0.00 0.00 0.00 32.58 30.31 1iur s HIS 4 CO -0.07 -0.85 0.48 -1.01 -0.00 0.00 0.00 174.74 173.29 1iur s HIS 5 N 1.29 3.74 0.45 0.38 4.02 -1.26 -5.09 115.29 118.82 1iur s HIS 5 Ca 0.02 1.10 0.08 0.00 1.02 0.00 0.00 55.06 57.29 1iur s HIS 5 Cb -0.19 -2.40 0.02 0.00 -1.02 0.00 0.00 32.58 28.99 1iur s HIS 5 CO -0.11 0.57 0.59 -1.01 1.02 0.00 0.00 174.74 175.80 1iur s HIS 6 N -0.92 2.54 0.00 1.40 0.09 -1.26 -5.04 115.29 112.10 1iur s HIS 6 Ca 0.26 -0.47 0.00 0.00 -0.00 0.00 0.00 55.06 54.85 1iur s HIS 6 Cb -0.18 -2.32 0.00 0.00 -0.00 0.00 0.00 32.58 30.08 1iur s HIS 6 CO 0.15 -0.52 0.00 1.58 -0.00 0.00 0.00 174.74 175.95 1iur n HIS 7 N -1.89 -0.39 -3.43 1.40 -0.00 -1.26 -5.03 115.22 104.62 1iur n HIS 7 Ca 0.09 0.00 -0.28 0.00 -0.00 0.00 0.00 57.72 57.53 1iur n HIS 7 Cb 0.60 0.37 -0.11 0.00 -0.00 0.00 0.00 29.99 30.85 1iur n HIS 7 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1iur s LEU 8 N -4.48 1.18 -0.32 0.27 2.01 -1.26 -5.10 118.68 110.98 1iur s LEU 8 Ca 0.00 -2.59 -0.29 0.00 0.01 0.00 0.00 54.13 51.26 1iur s LEU 8 Cb 0.00 -0.42 -0.01 0.00 0.01 0.00 0.00 46.19 45.77 1iur s LEU 8 CO 0.00 -0.25 1.65 -0.69 1.01 0.00 0.00 176.35 178.08 1iur s VAL 9 N 0.61 3.64 0.59 -1.59 1.01 -1.26 -4.98 120.40 118.42 1iur s VAL 9 Ca 0.25 0.67 -0.20 0.00 0.00 0.00 0.00 61.98 62.71 1iur s VAL 9 Cb -0.11 -3.79 -0.03 0.00 0.00 0.00 0.00 36.38 32.45 1iur s VAL 9 CO -0.08 -0.46 1.28 -2.84 0.00 0.00 0.00 175.10 173.00 1iur s PRO 10 N 5.20 2.92 -0.19 2.72 0.02 -1.26 -4.96 135.00 139.45 1iur s PRO 10 Ca 0.73 2.02 0.16 0.00 0.02 0.00 0.00 61.00 63.93 1iur s PRO 10 Cb -0.21 -2.02 -0.24 0.00 0.02 0.00 0.00 34.50 32.04 1iur s PRO 10 CO 0.32 -1.29 0.12 2.89 -0.33 0.00 0.00 177.00 178.70 1iur n ARG 11 N -1.47 0.68 -2.93 5.54 1.85 -1.26 -4.75 116.66 114.32 1iur n ARG 11 Ca 0.13 0.04 -0.13 0.00 -1.00 0.00 0.00 57.85 56.88 1iur n ARG 11 Cb 0.48 -1.55 0.03 0.00 -1.05 0.00 0.00 32.46 30.37 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 1.76 1.76 0.31 2.89 0.00 -1.26 -4.94 105.19 105.71 1iur n GLY 12 Ca -0.32 -0.69 0.08 0.00 0.00 0.00 0.00 46.02 45.09 1iur n GLY 12 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 1iur h SER 13 N 3.19 0.29 0.00 1.61 0.87 -2.00 0.27 113.55 117.77 1iur h SER 13 Ca -0.02 -0.00 -0.33 0.00 -1.23 0.00 0.00 61.79 60.20 1iur h SER 13 Cb 1.03 -0.07 -0.06 0.00 -0.44 0.00 0.00 62.40 62.86 1iur h SER 13 CO 0.31 0.20 -2.25 -0.38 -0.53 0.00 0.00 176.83 174.17 1iur n ILE 14 N -4.48 1.25 0.15 2.23 2.08 -1.26 -4.37 119.36 114.96 1iur n ILE 14 Ca 0.03 -0.69 -0.00 0.00 0.56 0.00 0.00 62.75 62.65 1iur n ILE 14 Cb 0.18 -0.73 0.24 0.00 -0.75 0.00 0.00 39.64 38.57 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 0.01 -1.31 1.39 4.07 -1.89 -2.21 115.31 115.38 1iur h LEU 15 Ca -0.49 -0.01 -0.07 0.00 0.08 0.00 0.00 57.88 57.39 1iur h LEU 15 Cb 2.02 -0.00 -0.01 0.00 1.08 0.00 0.00 40.66 43.75 1iur h LEU 15 CO -0.00 0.53 -0.35 0.07 -1.08 0.00 0.00 178.44 177.61 1iur h LYS 16 N 0.01 0.00 0.02 1.13 2.10 -0.67 -1.73 116.57 117.43 1iur h LYS 16 Ca -0.00 0.00 -0.27 0.00 -2.00 0.00 0.00 60.65 58.38 1iur h LYS 16 Cb 0.93 0.00 -0.04 0.00 -0.90 0.00 0.00 32.23 32.22 1iur h LYS 16 CO 0.07 0.35 -1.46 1.49 -2.00 0.00 0.00 179.45 177.89 1iur h GLU 17 N 0.00 0.05 0.00 0.07 4.81 -1.71 -3.33 114.58 114.47 1iur h GLU 17 Ca -0.00 -0.08 -0.12 0.00 -0.13 0.00 0.00 59.36 59.03 1iur h GLU 17 Cb 0.62 0.03 -0.02 0.00 0.63 0.00 0.00 28.75 30.01 1iur h GLU 17 CO 0.04 0.78 -0.55 0.28 -0.73 0.00 0.00 179.01 178.83 1iur h VAL 18 N 0.01 1.29 0.00 0.32 2.07 -1.19 -2.46 116.25 116.30 1iur h VAL 18 Ca -0.19 -1.96 -0.02 0.00 0.82 0.00 0.00 66.70 65.35 1iur h VAL 18 Cb 1.94 2.09 -0.00 0.00 -1.52 0.00 0.00 31.29 33.79 1iur h VAL 18 CO 0.11 0.54 -0.10 0.74 0.02 0.00 0.00 177.57 178.88 1iur h THR 19 N 0.00 0.28 0.00 2.57 2.02 -1.43 -2.26 112.91 114.09 1iur h THR 19 Ca -0.01 -0.75 -0.09 0.00 0.77 0.00 0.00 66.41 66.33 1iur h THR 19 Cb 1.04 1.59 -0.01 0.00 -1.74 0.00 0.00 68.15 69.03 1iur h THR 19 CO 0.07 0.10 -0.86 -0.24 0.37 0.00 0.00 175.52 174.96 1iur n SER 20 N -3.26 1.84 0.23 4.18 2.88 -1.10 -3.65 113.62 114.73 1iur n SER 20 Ca 0.00 0.54 0.17 0.00 -1.33 0.00 0.00 58.87 58.25 1iur n SER 20 Cb 0.34 -0.89 0.85 0.00 -0.75 0.00 0.00 64.21 63.76 1iur n SER 20 CO 0.00 0.00 0.00 1.62 -1.23 0.00 0.00 175.04 175.43 1iur h VAL 21 N -1.00 0.46 -0.01 2.46 3.04 -1.53 0.10 116.25 119.78 1iur h VAL 21 Ca -0.14 0.00 -0.22 0.00 -1.01 0.00 0.00 66.70 65.33 1iur h VAL 21 Cb 0.84 0.87 0.02 0.00 -2.01 0.00 0.00 31.29 31.00 1iur h VAL 21 CO -0.09 0.00 -0.86 1.62 -1.01 0.00 0.00 177.57 177.24 1iur h VAL 22 N 0.00 1.34 0.00 1.51 3.04 -1.58 -3.02 116.25 117.54 1iur h VAL 22 Ca 0.07 -2.16 -0.16 0.00 -1.01 0.00 0.00 66.70 63.43 1iur h VAL 22 Cb 0.40 2.44 -0.02 0.00 -2.01 0.00 0.00 31.29 32.10 1iur h VAL 22 CO -0.00 0.66 -0.77 1.05 -1.01 0.00 0.00 177.57 177.49 1iur h GLU 23 N 0.21 0.00 -0.27 4.17 4.11 -1.36 -3.19 114.58 118.24 1iur h GLU 23 Ca -0.10 0.00 -0.03 0.00 0.07 0.00 0.00 59.36 59.29 1iur h GLU 23 Cb 1.53 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.77 1iur h GLU 23 CO 0.17 0.77 0.05 1.96 0.07 0.00 0.00 179.01 182.03 1iur h GLN 24 N 0.00 0.45 -0.35 1.06 1.08 -0.90 -2.90 115.11 113.56 1iur h GLN 24 Ca -0.01 -0.12 -0.04 0.00 -1.45 0.00 0.00 58.65 57.03 1iur h GLN 24 Cb 1.47 -0.05 -0.02 0.00 -0.05 0.00 0.00 27.48 28.83 1iur h GLN 24 CO 0.10 0.57 0.05 0.00 -0.95 0.00 0.00 178.83 178.59 1iur h ALA 25 N 0.87 1.44 0.00 3.87 0.00 -1.60 -2.10 119.26 121.74 1iur h ALA 25 Ca 0.08 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 54.79 1iur h ALA 25 Cb 0.33 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 17.97 1iur h ALA 25 CO 0.01 0.40 -0.16 -1.49 0.00 0.00 0.00 179.25 178.01 1iur h TRP 26 N 0.50 0.00 0.00 0.00 6.55 -1.50 -1.66 115.95 119.84 1iur h TRP 26 Ca 0.11 0.00 -0.01 0.00 0.95 0.00 0.00 58.89 59.95 1iur h TRP 26 Cb 0.25 0.00 -0.00 0.00 -0.86 0.00 0.00 29.16 28.55 1iur h TRP 26 CO 0.01 0.16 -0.04 0.87 -1.05 0.00 0.00 178.44 178.39 1iur h LYS 27 N 0.00 0.00 -7.04 0.49 1.79 -1.22 -3.43 116.57 107.15 1iur h LYS 27 Ca -0.00 0.00 -0.49 0.00 -2.18 0.00 0.00 60.65 57.98 1iur h LYS 27 Cb 0.30 0.00 0.02 0.00 -1.58 0.00 0.00 32.23 30.97 1iur h LYS 27 CO 0.02 0.04 0.24 -0.51 -1.08 0.00 0.00 179.45 178.16 1iur s LEU 28 N -6.47 3.65 0.08 2.94 2.01 -0.62 -5.01 118.68 115.26 1iur s LEU 28 Ca -0.02 1.28 -0.36 0.00 0.01 0.00 0.00 54.13 55.04 1iur s LEU 28 Cb 0.11 -4.22 -0.18 0.00 0.01 0.00 0.00 46.19 41.92 1iur s LEU 28 CO 0.51 -0.55 1.57 1.55 1.01 0.00 0.00 176.35 180.44 1iur h PRO 29 N 0.78 -1.02 0.00 1.29 0.13 -1.85 -3.44 132.00 127.89 1iur h PRO 29 Ca -0.47 0.07 0.00 0.00 -0.87 0.00 0.00 66.00 64.73 1iur h PRO 29 Cb 1.19 0.23 0.00 0.00 0.13 0.00 0.00 31.00 32.55 1iur h PRO 29 CO 0.63 -0.68 0.00 -0.85 -0.23 0.00 0.00 178.00 176.86 1iur n GLU 30 N -5.58 0.00 0.28 0.86 0.28 -1.26 -4.92 120.64 110.30 1iur n GLU 30 Ca -0.13 0.00 -0.18 0.00 -0.16 0.00 0.00 57.16 56.70 1iur n GLU 30 Cb 0.47 0.00 -0.10 0.00 1.43 0.00 0.00 31.44 33.25 1iur n GLU 30 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 177.13 177.74 1iur h SER 31 N 0.00 -1.35 0.39 -1.84 0.02 -1.98 -1.37 113.55 107.41 1iur h SER 31 Ca 0.00 0.11 -0.16 0.00 -0.84 0.00 0.00 61.79 60.90 1iur h SER 31 Cb 0.00 0.45 -0.01 0.00 0.14 0.00 0.00 62.40 62.98 1iur h SER 31 CO 0.00 -0.64 -0.67 -0.33 -1.14 0.00 0.00 176.83 174.05 1iur h GLU 32 N -0.97 0.25 0.05 3.45 5.08 -1.94 -3.21 114.58 117.29 1iur h GLU 32 Ca -0.06 -0.19 0.00 0.00 -1.00 0.00 0.00 59.36 58.11 1iur h GLU 32 Cb 0.84 0.04 -0.01 0.00 0.50 0.00 0.00 28.75 30.12 1iur h GLU 32 CO -0.07 0.83 -0.15 -0.09 -1.00 0.00 0.00 179.01 178.53 1iur h ARG 33 N 0.18 -0.21 -0.43 2.33 2.43 -1.67 -1.12 114.38 115.89 1iur h ARG 33 Ca -0.02 0.01 0.12 0.00 -0.81 0.00 0.00 59.98 59.29 1iur h ARG 33 Cb 1.20 0.05 -0.02 0.00 -0.42 0.00 0.00 29.97 30.78 1iur h ARG 33 CO 0.10 -0.14 0.46 1.57 -1.51 0.00 0.00 179.97 180.45 1iur h LYS 34 N -0.22 0.00 -0.03 0.20 2.10 -1.37 0.17 116.57 117.43 1iur h LYS 34 Ca -0.00 0.00 -0.00 0.00 -2.00 0.00 0.00 60.65 58.64 1iur h LYS 34 Cb 0.22 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.54 1iur h LYS 34 CO -0.07 0.00 -0.00 -0.22 -2.00 0.00 0.00 179.45 177.15 1iur h LYS 35 N 0.00 0.03 0.15 0.07 3.64 -1.20 0.24 116.57 119.51 1iur h LYS 35 Ca 0.20 -0.00 -0.34 0.00 -1.27 0.00 0.00 60.65 59.24 1iur h LYS 35 Cb 1.12 -0.01 -0.00 0.00 -0.41 0.00 0.00 32.23 32.93 1iur h LYS 35 CO -0.00 0.04 -1.76 0.82 -2.27 0.00 0.00 179.45 176.28 1iur h ILE 36 N 0.04 0.90 0.00 2.00 5.03 -0.50 -3.10 117.51 121.88 1iur h ILE 36 Ca 0.01 -2.54 -0.09 0.00 -0.12 0.00 0.00 64.86 62.12 1iur h ILE 36 Cb 0.03 2.69 -0.01 0.00 -3.03 0.00 0.00 36.82 36.50 1iur h ILE 36 CO 0.00 0.84 -0.41 0.40 -0.68 0.00 0.00 178.15 178.30 1iur h ILE 37 N 0.09 1.01 0.15 -0.67 5.03 -1.31 -0.49 117.51 121.32 1iur h ILE 37 Ca -0.34 -1.58 -0.31 0.00 -0.12 0.00 0.00 64.86 62.51 1iur h ILE 37 Cb 2.07 1.93 0.03 0.00 -3.03 0.00 0.00 36.82 37.82 1iur h ILE 37 CO 0.15 0.40 -1.31 0.08 -0.68 0.00 0.00 178.15 176.80 1iur h ARG 38 N 0.00 0.60 -0.05 2.37 0.11 -0.65 -2.44 114.38 114.33 1iur h ARG 38 Ca -0.00 -0.85 -0.25 0.00 0.10 0.00 0.00 59.98 58.97 1iur h ARG 38 Cb 0.90 0.29 0.01 0.00 1.11 0.00 0.00 29.97 32.28 1iur h ARG 38 CO 0.05 1.39 -0.95 -0.09 0.10 0.00 0.00 179.97 180.48 1iur h ARG 39 N 0.25 0.68 -0.05 0.08 2.43 -1.49 -1.87 114.38 114.41 1iur h ARG 39 Ca -0.20 -0.67 -0.10 0.00 -0.81 0.00 0.00 59.98 58.19 1iur h ARG 39 Cb 1.98 0.18 -0.01 0.00 -0.42 0.00 0.00 29.97 31.69 1iur h ARG 39 CO 0.25 1.27 -0.44 -0.07 -1.51 0.00 0.00 179.97 179.46 1iur h LEU 40 N 0.41 0.11 0.01 3.80 -0.00 -1.19 0.57 115.31 119.02 1iur h LEU 40 Ca -0.10 -0.05 -0.22 0.00 -0.00 0.00 0.00 57.88 57.51 1iur h LEU 40 Cb 1.59 -0.03 -0.02 0.00 -0.00 0.00 0.00 40.66 42.20 1iur h LEU 40 CO 0.18 0.54 -1.05 0.22 -0.00 0.00 0.00 178.44 178.34 1iur h TYR 41 N 0.09 0.13 0.00 1.13 5.03 -1.44 -2.45 116.97 119.47 1iur h TYR 41 Ca 0.00 -0.09 -0.27 0.00 2.58 0.00 0.00 58.73 60.95 1iur h TYR 41 Cb 0.82 -0.01 -0.05 0.00 1.55 0.00 0.00 36.73 39.05 1iur h TYR 41 CO 0.01 1.06 -1.53 -0.07 -1.32 0.00 0.00 178.16 176.31 1iur h LEU 42 N 0.02 0.00 -0.09 2.82 3.38 -1.15 -3.34 115.31 116.95 1iur h LEU 42 Ca -0.04 -0.00 -0.24 0.00 0.09 0.00 0.00 57.88 57.68 1iur h LEU 42 Cb 1.80 -0.00 0.01 0.00 0.09 0.00 0.00 40.66 42.56 1iur h LEU 42 CO 0.15 1.00 -1.01 0.50 0.09 0.00 0.00 178.44 179.17 1iur h LYS 43 N 0.00 0.49 -1.35 1.13 3.64 0.05 -3.26 116.57 117.27 1iur h LYS 43 Ca -0.22 -0.55 -0.57 0.00 -1.27 0.00 0.00 60.65 58.04 1iur h LYS 43 Cb 1.95 0.16 -0.23 0.00 -0.41 0.00 0.00 32.23 33.70 1iur h LYS 43 CO 0.09 1.19 0.73 0.91 -2.27 0.00 0.00 179.45 180.10 1iur n TRP 44 N -3.77 2.58 -3.88 1.91 7.02 -0.92 -4.95 117.44 115.44 1iur n TRP 44 Ca -0.08 -2.55 -0.37 0.00 -1.02 0.00 0.00 57.50 53.47 1iur n TRP 44 Cb 0.87 -1.28 -0.06 0.00 -2.42 0.00 0.00 31.31 28.42 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 -3.10 3.59 0.25 -5.99 2.46 -1.23 -4.82 115.29 106.44 1iur s HIS 45 Ca 0.53 0.52 0.17 0.00 0.47 0.00 0.00 55.06 56.75 1iur s HIS 45 Cb 0.41 -1.95 0.69 0.00 -0.13 0.00 0.00 32.58 31.61 1iur s HIS 45 CO -0.08 0.72 1.76 -1.00 -2.47 0.00 0.00 174.74 173.67 1iur h PRO 46 N 5.05 0.00 -0.38 2.88 0.13 -1.92 -3.13 132.00 134.63 1iur h PRO 46 Ca -0.54 0.00 -0.09 0.00 -0.87 0.00 0.00 66.00 64.50 1iur h PRO 46 Cb 1.23 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.35 1iur h PRO 46 CO 0.59 0.40 -0.11 -0.44 -0.23 0.00 0.00 178.00 178.21 1iur h ASP 47 N 0.00 0.74 -1.51 1.44 5.19 -1.94 -3.15 116.42 117.19 1iur h ASP 47 Ca -0.00 -0.37 -0.72 0.00 -0.62 0.00 0.00 57.03 55.32 1iur h ASP 47 Cb 0.84 -0.20 -0.29 0.00 0.18 0.00 0.00 39.33 39.86 1iur h ASP 47 CO 0.05 0.95 0.85 0.29 -3.12 0.00 0.00 179.24 178.25 1iur n LYS 48 N -4.35 2.78 -3.91 3.56 4.76 -1.19 -4.95 118.16 114.87 1iur n LYS 48 Ca -0.02 -3.49 -0.10 0.00 -2.87 0.00 0.00 58.31 51.84 1iur n LYS 48 Cb 0.36 -2.28 -0.06 0.00 -1.84 0.00 0.00 35.03 31.21 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 -1.59 -0.04 0.00 4.39 0.01 -1.19 -4.82 114.94 111.71 1iur s ASN 49 Ca 0.57 -0.77 0.00 0.00 -0.71 0.00 0.00 52.86 51.95 1iur s ASN 49 Cb 0.47 0.48 0.00 0.00 0.41 0.00 0.00 41.25 42.60 1iur s ASN 49 CO -0.22 -0.94 0.00 -2.65 -1.51 0.00 0.00 177.10 171.78 1iur n PRO 50 N -0.25 1.25 -1.47 -0.60 -0.02 -1.26 -4.73 135.00 127.91 1iur n PRO 50 Ca -0.08 0.00 -0.38 0.00 -2.02 0.00 0.00 63.50 61.02 1iur n PRO 50 Cb 0.63 0.00 -0.03 0.00 -0.02 0.00 0.00 33.50 34.08 1iur n PRO 50 CO 0.00 0.00 0.00 -0.85 1.98 0.00 0.00 175.50 176.63 1iur n GLU 51 N 0.00 3.87 -3.95 -0.52 0.28 -1.26 -4.81 120.64 114.25 1iur n GLU 51 Ca 0.00 -2.48 -0.31 0.00 -0.16 0.00 0.00 57.16 54.21 1iur n GLU 51 Cb 0.00 -2.73 -0.15 0.00 1.43 0.00 0.00 31.44 29.99 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 1.70 4.53 -0.17 -1.84 4.22 -1.26 -4.95 114.94 117.16 1iur s ASN 52 Ca 0.66 -1.94 -0.01 0.00 -2.14 0.00 0.00 52.86 49.43 1iur s ASN 52 Cb 0.19 -1.42 -0.22 0.00 1.28 0.00 0.00 41.25 41.07 1iur s ASN 52 CO -0.07 -0.37 0.14 1.57 -2.04 0.00 0.00 177.10 176.33 1iur n HIS 53 N 4.42 0.68 -0.05 1.54 -0.00 -1.26 -3.89 115.22 116.66 1iur n HIS 53 Ca 0.01 0.15 -0.17 0.00 0.46 0.00 0.00 57.72 58.17 1iur n HIS 53 Cb 0.42 -1.09 -0.13 0.00 -0.12 0.00 0.00 29.99 29.07 1iur n HIS 53 CO 0.00 0.00 0.00 0.22 0.46 0.00 0.00 176.34 177.02 1iur h ASP 54 N 0.04 0.10 -0.16 0.26 1.82 -1.98 -2.20 116.42 114.29 1iur h ASP 54 Ca -0.48 -0.89 0.05 0.00 -0.39 0.00 0.00 57.03 55.31 1iur h ASP 54 Cb 1.99 -0.03 -0.01 0.00 0.68 0.00 0.00 39.33 41.96 1iur h ASP 54 CO 0.02 1.19 0.16 0.40 -1.61 0.00 0.00 179.24 179.40 1iur h ILE 55 N -0.85 0.57 0.12 2.25 5.03 -1.97 0.32 117.51 122.98 1iur h ILE 55 Ca -0.11 0.00 -0.33 0.00 -0.12 0.00 0.00 64.86 64.30 1iur h ILE 55 Cb 1.21 0.87 -0.01 0.00 -3.03 0.00 0.00 36.82 35.86 1iur h ILE 55 CO -0.01 0.00 -1.79 0.00 -0.68 0.00 0.00 178.15 175.67 1iur h ALA 56 N 1.83 0.34 -0.41 1.87 0.00 -1.68 -3.33 119.26 117.89 1iur h ALA 56 Ca 0.08 -1.29 -0.12 0.00 0.00 0.00 0.00 54.91 53.57 1iur h ALA 56 Cb 0.40 0.65 -0.01 0.00 0.00 0.00 0.00 17.79 18.83 1iur h ALA 56 CO -0.00 1.13 -0.25 -0.91 0.00 0.00 0.00 179.25 179.22 1iur h ASN 57 N -0.12 0.86 -0.91 0.00 4.21 -0.80 -0.70 115.58 118.13 1iur h ASN 57 Ca -0.39 -0.33 0.03 0.00 1.21 0.00 0.00 56.30 56.83 1iur h ASN 57 Cb 1.91 -0.24 -0.05 0.00 -1.12 0.00 0.00 38.32 38.82 1iur h ASN 57 CO 0.06 1.06 0.59 1.05 -1.29 0.00 0.00 177.43 178.90 1iur h GLU 58 N 0.72 1.11 0.03 0.81 4.11 -0.55 -0.92 114.58 119.89 1iur h GLU 58 Ca 0.09 -0.07 -0.22 0.00 0.07 0.00 0.00 59.36 59.23 1iur h GLU 58 Cb 0.78 -0.25 -0.02 0.00 0.50 0.00 0.00 28.75 29.76 1iur h GLU 58 CO 0.06 0.74 -1.04 0.28 0.07 0.00 0.00 179.01 179.12 1iur h VAL 59 N 1.15 1.67 -0.26 -1.06 2.07 -1.63 -3.25 116.25 114.94 1iur h VAL 59 Ca 0.36 -3.34 -0.07 0.00 0.82 0.00 0.00 66.70 64.47 1iur h VAL 59 Cb 0.00 2.86 -0.01 0.00 -1.52 0.00 0.00 31.29 32.62 1iur h VAL 59 CO -0.12 0.96 -0.16 0.15 0.02 0.00 0.00 177.57 178.42 1iur h PHE 60 N 0.02 0.49 -0.18 1.57 3.04 -0.55 -2.80 116.94 118.52 1iur h PHE 60 Ca -0.04 -0.08 -0.04 0.00 3.98 0.00 0.00 57.97 61.79 1iur h PHE 60 Cb 1.80 -0.13 -0.01 0.00 2.56 0.00 0.00 35.95 40.18 1iur h PHE 60 CO 0.01 0.60 -0.05 0.87 -2.02 0.00 0.00 178.31 177.72 1iur h LYS 61 N 0.42 0.35 -0.12 1.11 1.57 -1.24 -1.36 116.57 117.30 1iur h LYS 61 Ca 0.07 -0.14 0.03 0.00 -1.87 0.00 0.00 60.65 58.75 1iur h LYS 61 Cb 0.52 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.81 1iur h LYS 61 CO 0.03 0.63 0.09 1.25 -0.57 0.00 0.00 179.45 180.88 1iur h HIS 62 N 0.06 0.01 0.07 -1.35 2.76 -1.56 -0.16 115.15 114.98 1iur h HIS 62 Ca 0.04 0.00 -0.00 0.00 -2.20 0.00 0.00 60.37 58.21 1iur h HIS 62 Cb 0.50 -0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.46 1iur h HIS 62 CO 0.05 0.01 -0.03 1.25 -1.30 0.00 0.00 177.93 177.91 1iur h LEU 63 N 0.01 -0.08 -2.07 0.26 5.85 -1.31 -2.38 115.31 115.60 1iur h LEU 63 Ca 0.06 0.00 0.10 0.00 0.84 0.00 0.00 57.88 58.88 1iur h LEU 63 Cb 0.22 0.02 -0.01 0.00 0.37 0.00 0.00 40.66 41.26 1iur h LEU 63 CO -0.00 0.37 0.35 1.56 -0.34 0.00 0.00 178.44 180.38 1iur h GLN 64 N -0.95 0.00 0.00 1.25 4.20 -1.16 0.19 115.11 118.64 1iur h GLN 64 Ca -0.01 0.00 -0.20 0.00 0.06 0.00 0.00 58.65 58.51 1iur h GLN 64 Cb 0.07 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 27.82 1iur h GLN 64 CO 0.02 0.00 -1.16 -0.97 -0.67 0.00 0.00 178.83 176.05 1iur h ASN 65 N 0.00 0.00 0.98 1.46 -1.24 -1.12 -3.31 115.58 112.35 1iur h ASN 65 Ca 0.16 0.00 -0.18 0.00 0.71 0.00 0.00 56.30 56.99 1iur h ASN 65 Cb 0.86 0.00 -0.03 0.00 0.73 0.00 0.00 38.32 39.88 1iur h ASN 65 CO -0.00 0.78 -0.84 -0.33 -1.29 0.00 0.00 177.43 175.75 1iur h GLU 66 N 0.00 0.00 0.40 6.67 4.39 -0.13 -3.18 114.58 122.73 1iur h GLU 66 Ca -0.11 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.57 1iur h GLU 66 Cb 1.70 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 30.35 1iur h GLU 66 CO 0.08 0.84 -0.19 0.82 -1.16 0.00 0.00 179.01 179.40 1iur h ILE 67 N 0.00 0.00 -0.36 3.13 2.04 -1.32 -3.00 117.51 118.01 1iur h ILE 67 Ca -0.01 -0.14 0.10 0.00 1.00 0.00 0.00 64.86 65.82 1iur h ILE 67 Cb 1.56 0.00 -0.01 0.00 -0.74 0.00 0.00 36.82 37.62 1iur h ILE 67 CO 0.11 0.00 0.42 -0.55 0.00 0.00 0.00 178.15 178.13 1iur h ASN 68 N -0.68 0.00 -0.06 1.72 7.08 -1.71 0.86 115.58 122.79 1iur h ASN 68 Ca -0.05 0.00 -0.00 0.00 -3.08 0.00 0.00 56.30 53.16 1iur h ASN 68 Cb 0.41 0.00 -0.00 0.00 -2.08 0.00 0.00 38.32 36.65 1iur h ASN 68 CO 0.09 0.00 0.02 -0.09 -2.08 0.00 0.00 177.43 175.37 1iur h ARG 69 N 0.00 0.09 0.08 4.14 2.43 -1.50 -2.21 114.38 117.40 1iur h ARG 69 Ca 0.17 -0.02 -0.36 0.00 -0.81 0.00 0.00 59.98 58.97 1iur h ARG 69 Cb 1.02 -0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 30.52 1iur h ARG 69 CO -0.00 0.21 -2.02 1.28 -1.51 0.00 0.00 179.97 177.94 1iur n LEU 70 N -4.96 2.56 0.24 3.80 4.77 -0.38 -3.53 117.00 119.50 1iur n LEU 70 Ca -0.06 0.18 0.18 0.00 -0.03 0.00 0.00 56.01 56.27 1iur n LEU 70 Cb 0.11 -1.04 0.88 0.00 -2.33 0.00 0.00 43.42 41.04 1iur n LEU 70 CO 0.34 0.77 1.15 -0.08 -1.33 0.00 0.00 177.39 178.24 1iur h GLU 71 N -0.16 0.00 0.03 3.23 4.22 0.56 0.87 114.58 123.33 1iur h GLU 71 Ca -0.46 0.00 -0.17 0.00 0.08 0.00 0.00 59.36 58.81 1iur h GLU 71 Cb 1.88 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 31.11 1iur h GLU 71 CO -0.02 0.00 -0.89 -0.22 -2.18 0.00 0.00 179.01 175.70 1iur h LYS 72 N 0.00 0.07 0.00 1.92 3.64 -1.55 -3.32 116.57 117.33 1iur h LYS 72 Ca 0.06 -0.12 -0.11 0.00 -1.27 0.00 0.00 60.65 59.22 1iur h LYS 72 Cb 0.46 0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 32.31 1iur h LYS 72 CO -0.00 1.06 -0.53 -0.56 -2.27 0.00 0.00 179.45 177.14 1iur h GLN 73 N -0.81 0.00 -1.32 1.90 -0.00 -1.45 -1.51 115.11 111.92 1iur h GLN 73 Ca -0.22 0.00 -0.69 0.00 -0.00 0.00 0.00 58.65 57.74 1iur h GLN 73 Cb 1.33 0.00 -0.28 0.00 -0.00 0.00 0.00 27.48 28.53 1iur h GLN 73 CO -0.07 0.53 0.91 0.00 -0.00 0.00 0.00 178.83 180.20 1iur n ALA 74 N -2.38 6.36 0.16 0.06 0.00 0.30 -4.54 120.51 120.47 1iur n ALA 74 Ca -0.01 -3.59 0.00 0.00 0.00 0.00 0.00 53.44 49.84 1iur n ALA 74 Cb 0.58 -1.83 0.00 0.00 0.00 0.00 0.00 19.45 18.19 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 -0.74 -3.91 -1.56 0.00 -0.00 -1.19 -4.86 117.46 105.20 1iur n PHE 75 Ca 0.59 1.09 -0.15 0.00 -0.00 0.00 0.00 57.45 58.98 1iur n PHE 75 Cb 0.53 2.85 -0.07 0.00 -0.00 0.00 0.00 39.48 42.79 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 -3.21 1.83 0.09 -2.13 4.32 -0.57 -4.35 117.00 112.97 1iur n LEU 76 Ca 0.00 -1.42 0.00 0.00 -0.02 0.00 0.00 56.01 54.57 1iur n LEU 76 Cb 0.00 -1.66 0.00 0.00 -1.62 0.00 0.00 43.42 40.14 1iur n LEU 76 CO 0.00 -2.57 0.00 -0.67 -1.22 0.00 0.00 177.39 172.93 1iur n ASP 77 N 18.52 0.04 0.00 -1.43 -0.08 -1.26 -4.90 116.55 127.44 1iur n ASP 77 Ca 0.46 0.29 0.00 0.00 -1.51 0.00 0.00 54.79 54.03 1iur n ASP 77 Cb 0.44 0.18 0.00 0.00 2.34 0.00 0.00 41.12 44.08 1iur n ASP 77 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1iur n GLN 78 N -3.15 0.00 -2.70 -0.67 3.00 -1.26 -3.10 117.38 109.50 1iur n GLN 78 Ca 0.00 0.00 -0.06 0.00 -0.01 0.00 0.00 57.00 56.93 1iur n GLN 78 Cb 0.00 0.00 0.07 0.00 0.00 0.00 0.00 30.24 30.31 1iur n GLN 78 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.06 177.33 1iur n ASN 79 N 1.57 -1.91 -3.05 1.08 6.94 -1.26 -5.02 115.26 113.61 1iur n ASN 79 Ca 0.00 -2.45 -0.03 0.00 -0.02 0.00 0.00 54.58 52.08 1iur n ASN 79 Cb 0.00 1.23 0.01 0.00 -2.36 0.00 0.00 39.78 38.67 1iur n ASN 79 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1iur n ALA 80 N 1.36 -2.46 0.00 -2.53 0.00 -1.18 -3.70 120.51 112.00 1iur n ALA 80 Ca 0.04 0.03 0.00 0.00 0.00 0.00 0.00 53.44 53.50 1iur n ALA 80 Cb 0.69 -2.29 0.00 0.00 0.00 0.00 0.00 19.45 17.84 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 -2.03 0.00 0.00 0.00 2.03 -1.24 -3.97 116.55 111.34 1iur n ASP 81 Ca -0.01 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.30 1iur n ASP 81 Cb 0.52 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.92 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 0.00 0.00 0.00 -0.67 1.74 -1.24 -4.95 116.66 111.53 1iur n ARG 82 Ca 0.00 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.08 1iur n ARG 82 Cb 0.00 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.44 1iur n ARG 82 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1iur n ALA 83 N -2.01 0.30 0.00 7.54 0.00 -1.25 -4.86 120.51 120.22 1iur n ALA 83 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1iur n ALA 83 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 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 -2.06 0.00 -1.43 0.00 7.64 -1.26 -4.85 113.62 111.65 1iur n SER 84 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 1iur n SER 84 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 1iur n SER 84 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 1iur n ARG 85 N 0.00 -4.11 0.00 1.43 5.12 -1.26 -4.93 116.66 112.91 1iur n ARG 85 Ca 0.00 3.06 0.00 0.00 -1.93 0.00 0.00 57.85 58.98 1iur n ARG 85 Cb 0.00 -3.43 0.00 0.00 -1.16 0.00 0.00 32.46 27.87 1iur n ARG 85 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 1iur n ARG 86 N -0.78 0.00 0.05 5.56 5.12 -1.26 -4.93 116.66 120.43 1iur n ARG 86 Ca 0.00 0.43 0.00 0.00 -1.93 0.00 0.00 57.85 56.35 1iur n ARG 86 Cb 0.00 -1.05 0.00 0.00 -1.16 0.00 0.00 32.46 30.25 1iur n ARG 86 CO 0.00 0.00 0.00 0.25 -1.93 0.00 0.00 177.63 175.95 1iur n THR 87 N -1.79 0.71 -0.22 0.55 -2.24 -1.26 -5.32 114.28 104.71 1iur n THR 87 Ca 0.00 0.24 0.00 0.00 -2.27 0.00 0.00 64.05 62.02 1iur n THR 87 Cb 0.00 -1.33 0.00 0.00 -2.10 0.00 0.00 70.33 66.90 1iur n THR 87 CO 0.00 0.00 0.00 0.49 -0.57 0.00 0.00 175.07 174.99