#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 -2.29 -0.60 2.03 -0.00 -1.26 -4.98 115.22 108.12 1iur n HIS 2 Ca 0.00 0.80 -0.28 0.00 -0.00 0.00 0.00 57.72 58.24 1iur n HIS 2 Cb 0.00 -4.00 0.25 0.00 -0.00 0.00 0.00 29.99 26.24 1iur n HIS 2 CO 0.00 0.00 0.00 -3.38 -0.00 0.00 0.00 176.34 172.96 1iur s HIS 3 N -3.35 1.31 0.14 1.57 0.00 -1.26 -5.07 115.29 108.63 1iur s HIS 3 Ca 0.41 1.09 -0.17 0.00 -3.00 0.00 0.00 55.06 53.39 1iur s HIS 3 Cb -0.05 -3.10 0.04 0.00 -4.00 0.00 0.00 32.58 25.46 1iur s HIS 3 CO 0.68 -3.91 0.44 -1.58 -1.00 0.00 0.00 174.74 169.37 1iur s HIS 4 N -2.50 -0.22 -0.11 0.38 5.65 -1.26 -5.10 115.29 112.12 1iur s HIS 4 Ca 0.68 -0.09 -0.11 0.00 0.25 0.00 0.00 55.06 55.80 1iur s HIS 4 Cb -0.24 0.30 -0.04 0.00 -1.18 0.00 0.00 32.58 31.43 1iur s HIS 4 CO 0.64 -0.74 -0.21 0.72 -0.65 0.00 0.00 174.74 174.49 1iur n HIS 5 N -0.26 0.00 -2.46 3.88 -0.00 -1.26 -5.04 115.22 110.08 1iur n HIS 5 Ca -0.15 0.00 -0.25 0.00 -0.00 0.00 0.00 57.72 57.32 1iur n HIS 5 Cb 0.64 -0.31 0.13 0.00 -0.00 0.00 0.00 29.99 30.45 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 -2.18 1.45 -0.26 4.41 4.02 -1.26 -5.12 115.29 116.35 1iur s HIS 6 Ca -0.18 -0.20 -0.12 0.00 1.02 0.00 0.00 55.06 55.59 1iur s HIS 6 Cb 0.02 -3.23 0.10 0.00 -1.02 0.00 0.00 32.58 28.45 1iur s HIS 6 CO 0.26 -1.97 0.59 -1.01 1.02 0.00 0.00 174.74 173.64 1iur s HIS 7 N -3.32 -1.06 -0.16 1.40 3.76 -1.26 -5.14 115.29 109.51 1iur s HIS 7 Ca 0.69 1.99 -0.04 0.00 -0.15 0.00 0.00 55.06 57.55 1iur s HIS 7 Cb -0.04 0.59 0.08 0.00 1.11 0.00 0.00 32.58 34.31 1iur s HIS 7 CO 0.46 -0.54 0.20 -0.51 -0.85 0.00 0.00 174.74 173.50 1iur s LEU 8 N 2.18 -0.09 -0.12 0.89 1.02 -1.26 -5.04 118.68 116.27 1iur s LEU 8 Ca -0.07 -0.01 -0.22 0.00 0.02 0.00 0.00 54.13 53.85 1iur s LEU 8 Cb -0.09 0.35 -0.26 0.00 0.02 0.00 0.00 46.19 46.20 1iur s LEU 8 CO -0.18 -0.30 0.63 0.58 0.02 0.00 0.00 176.35 177.11 1iur h VAL 9 N 6.33 1.32 -3.63 -1.59 2.07 -2.08 -3.47 116.25 115.19 1iur h VAL 9 Ca -0.15 -2.38 -0.47 0.00 0.82 0.00 0.00 66.70 64.52 1iur h VAL 9 Cb 1.14 2.92 0.20 0.00 -1.52 0.00 0.00 31.29 34.03 1iur h VAL 9 CO 0.23 0.61 0.09 -2.84 0.02 0.00 0.00 177.57 175.69 1iur s PRO 10 N -2.38 -0.18 -0.27 1.57 0.02 -1.26 -5.00 135.00 127.50 1iur s PRO 10 Ca -0.20 1.05 -0.07 0.00 0.02 0.00 0.00 61.00 61.80 1iur s PRO 10 Cb 0.02 -1.62 -0.14 0.00 0.02 0.00 0.00 34.50 32.77 1iur s PRO 10 CO 0.73 -3.29 -0.30 0.54 -0.33 0.00 0.00 177.00 174.35 1iur n ARG 11 N -4.64 0.61 -2.42 5.54 1.74 -1.26 -4.80 116.66 111.43 1iur n ARG 11 Ca 0.06 0.21 -0.00 0.00 -0.77 0.00 0.00 57.85 57.35 1iur n ARG 11 Cb 0.54 -1.50 0.05 0.00 -1.02 0.00 0.00 32.46 30.54 1iur n ARG 11 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1iur n GLY 12 N 1.69 1.61 2.61 -0.13 0.00 -1.26 -5.08 105.19 104.63 1iur n GLY 12 Ca -0.51 -0.73 -0.04 0.00 0.00 0.00 0.00 46.02 44.74 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 -0.59 -2.17 0.07 1.61 3.41 -1.26 -5.04 113.62 109.64 1iur n SER 13 Ca -0.02 1.38 0.00 0.00 -0.26 0.00 0.00 58.87 59.97 1iur n SER 13 Cb 0.87 -4.84 0.00 0.00 -0.26 0.00 0.00 64.21 59.98 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 1.84 0.65 0.02 -1.33 2.08 -1.26 -4.55 119.36 116.81 1iur n ILE 14 Ca -0.33 0.22 -0.03 0.00 0.56 0.00 0.00 62.75 63.16 1iur n ILE 14 Cb 0.51 -1.11 0.21 0.00 -0.75 0.00 0.00 39.64 38.50 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 0.46 -0.40 1.39 -0.00 -1.98 -2.65 115.31 112.12 1iur h LEU 15 Ca 0.00 -0.16 -0.18 0.00 -0.00 0.00 0.00 57.88 57.54 1iur h LEU 15 Cb 0.00 -0.12 -0.01 0.00 -0.00 0.00 0.00 40.66 40.53 1iur h LEU 15 CO 0.00 0.71 -0.78 0.07 -0.00 0.00 0.00 178.44 178.45 1iur h LYS 16 N 0.40 0.26 -0.10 1.13 2.10 -2.00 -3.10 116.57 115.26 1iur h LYS 16 Ca 0.06 -0.24 -0.08 0.00 -2.00 0.00 0.00 60.65 58.39 1iur h LYS 16 Cb 0.67 0.06 -0.01 0.00 -0.90 0.00 0.00 32.23 32.05 1iur h LYS 16 CO 0.05 0.92 -0.28 1.49 -2.00 0.00 0.00 179.45 179.62 1iur h GLU 17 N 0.17 0.19 0.25 0.07 4.57 -1.74 -2.64 114.58 115.44 1iur h GLU 17 Ca -0.03 -0.06 -0.01 0.00 -1.18 0.00 0.00 59.36 58.07 1iur h GLU 17 Cb 1.36 -0.01 0.00 0.00 -0.16 0.00 0.00 28.75 29.94 1iur h GLU 17 CO 0.12 0.46 -0.12 0.28 -1.18 0.00 0.00 179.01 178.58 1iur h VAL 18 N 0.17 0.77 -0.40 0.32 2.07 -1.42 -2.57 116.25 115.19 1iur h VAL 18 Ca 0.03 -0.77 0.11 0.00 0.82 0.00 0.00 66.70 66.88 1iur h VAL 18 Cb 0.59 1.17 -0.02 0.00 -1.52 0.00 0.00 31.29 31.52 1iur h VAL 18 CO 0.04 0.15 0.29 0.74 0.02 0.00 0.00 177.57 178.81 1iur h THR 19 N -0.76 0.81 -0.10 2.57 2.02 -1.51 0.98 112.91 116.91 1iur h THR 19 Ca -0.03 -0.01 -0.04 0.00 0.77 0.00 0.00 66.41 67.10 1iur h THR 19 Cb 0.50 0.78 -0.00 0.00 -1.74 0.00 0.00 68.15 67.69 1iur h THR 19 CO 0.06 0.01 -0.09 0.28 0.37 0.00 0.00 175.52 176.14 1iur h SER 20 N 0.03 0.26 0.49 4.18 0.02 -1.40 -2.03 113.55 115.10 1iur h SER 20 Ca 0.19 -0.47 -0.11 0.00 -0.84 0.00 0.00 61.79 60.56 1iur h SER 20 Cb 0.72 -0.07 -0.02 0.00 0.14 0.00 0.00 62.40 63.17 1iur h SER 20 CO -0.01 0.68 -0.53 1.62 -1.14 0.00 0.00 176.83 177.45 1iur h VAL 21 N -0.15 1.38 -0.22 2.27 3.04 -0.91 -0.96 116.25 120.70 1iur h VAL 21 Ca 0.02 -1.81 -0.14 0.00 -1.01 0.00 0.00 66.70 63.76 1iur h VAL 21 Cb 0.60 1.96 -0.01 0.00 -2.01 0.00 0.00 31.29 31.83 1iur h VAL 21 CO 0.02 0.52 -0.45 0.58 -1.01 0.00 0.00 177.57 177.23 1iur h VAL 22 N 0.04 1.31 0.02 1.51 2.07 -0.81 -0.25 116.25 120.14 1iur h VAL 22 Ca -0.00 -1.64 -0.24 0.00 0.82 0.00 0.00 66.70 65.63 1iur h VAL 22 Cb 0.94 1.63 -0.03 0.00 -1.52 0.00 0.00 31.29 32.32 1iur h VAL 22 CO 0.07 0.51 -1.22 1.05 0.02 0.00 0.00 177.57 178.00 1iur h GLU 23 N 0.44 0.05 0.01 1.57 4.11 -1.23 -2.96 114.58 116.56 1iur h GLU 23 Ca 0.03 -0.08 -0.19 0.00 0.07 0.00 0.00 59.36 59.19 1iur h GLU 23 Cb 0.96 0.03 -0.02 0.00 0.50 0.00 0.00 28.75 30.22 1iur h GLU 23 CO 0.09 0.92 -0.88 1.96 0.07 0.00 0.00 179.01 181.17 1iur h GLN 24 N 0.01 0.05 0.02 1.06 1.08 -1.12 -3.26 115.11 112.95 1iur h GLN 24 Ca -0.10 -0.07 -0.23 0.00 -1.45 0.00 0.00 58.65 56.80 1iur h GLN 24 Cb 1.86 0.02 0.00 0.00 -0.05 0.00 0.00 27.48 29.32 1iur h GLN 24 CO 0.13 0.90 -0.98 0.00 -0.95 0.00 0.00 178.83 177.92 1iur h ALA 25 N 1.08 0.34 -0.30 3.87 0.00 -1.12 -3.19 119.26 119.93 1iur h ALA 25 Ca -0.02 -0.73 0.09 0.00 0.00 0.00 0.00 54.91 54.24 1iur h ALA 25 Cb 1.54 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.30 1iur h ALA 25 CO 0.12 0.84 0.32 2.35 0.00 0.00 0.00 179.25 182.88 1iur h TRP 26 N 0.20 0.00 -0.07 0.00 2.91 -1.56 0.63 115.95 118.07 1iur h TRP 26 Ca -0.09 0.00 0.02 0.00 1.13 0.00 0.00 58.89 59.95 1iur h TRP 26 Cb 1.63 0.00 -0.00 0.00 -0.51 0.00 0.00 29.16 30.27 1iur h TRP 26 CO 0.06 0.00 0.05 0.87 -1.03 0.00 0.00 178.44 178.39 1iur h LYS 27 N 0.00 0.00 -7.16 2.65 1.57 -1.66 -3.42 116.57 108.54 1iur h LYS 27 Ca 0.14 0.00 -0.47 0.00 -1.87 0.00 0.00 60.65 58.46 1iur h LYS 27 Cb 0.79 0.00 0.01 0.00 0.08 0.00 0.00 32.23 33.11 1iur h LYS 27 CO -0.00 0.00 0.37 -0.51 -0.57 0.00 0.00 179.45 178.74 1iur s LEU 28 N -8.93 3.69 0.00 2.94 1.43 0.21 -5.02 118.68 113.00 1iur s LEU 28 Ca -0.05 1.62 0.00 0.00 -1.03 0.00 0.00 54.13 54.67 1iur s LEU 28 Cb 0.17 -4.52 0.00 0.00 0.03 0.00 0.00 46.19 41.87 1iur s LEU 28 CO 0.67 -0.58 0.92 -0.81 0.23 0.00 0.00 176.35 176.78 1iur n PRO 29 N -1.39 0.00 0.00 1.29 -0.04 -1.26 -4.66 135.00 128.95 1iur n PRO 29 Ca 0.07 0.50 0.00 0.00 -0.04 0.00 0.00 63.50 64.03 1iur n PRO 29 Cb 0.54 -1.42 0.00 0.00 -0.04 0.00 0.00 33.50 32.58 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 -1.91 0.00 0.03 0.54 0.28 -1.26 -4.83 120.64 113.50 1iur n GLU 30 Ca 0.00 0.00 -0.11 0.00 -0.16 0.00 0.00 57.16 56.89 1iur n GLU 30 Cb 0.00 0.00 -0.04 0.00 1.43 0.00 0.00 31.44 32.83 1iur n GLU 30 CO 0.00 0.00 0.00 1.03 -0.16 0.00 0.00 177.13 178.00 1iur h SER 31 N 0.00 -0.86 0.92 -1.84 0.87 -2.00 -0.15 113.55 110.49 1iur h SER 31 Ca 0.00 0.12 -0.20 0.00 -1.23 0.00 0.00 61.79 60.48 1iur h SER 31 Cb 0.00 0.36 -0.03 0.00 -0.44 0.00 0.00 62.40 62.29 1iur h SER 31 CO 0.00 -0.34 -1.15 -0.33 -0.53 0.00 0.00 176.83 174.48 1iur h GLU 32 N -0.40 0.00 0.84 2.24 3.07 -1.94 -3.30 114.58 115.10 1iur h GLU 32 Ca 0.08 0.00 -0.04 0.00 -0.50 0.00 0.00 59.36 58.90 1iur h GLU 32 Cb 0.51 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.42 1iur h GLU 32 CO -0.28 0.62 -0.47 -0.09 -1.40 0.00 0.00 179.01 177.39 1iur h ARG 33 N 0.00 -1.17 -0.30 2.33 1.12 -1.72 -2.45 114.38 112.19 1iur h ARG 33 Ca -0.11 0.08 0.09 0.00 -1.11 0.00 0.00 59.98 58.93 1iur h ARG 33 Cb 1.71 0.27 -0.01 0.00 -0.01 0.00 0.00 29.97 31.93 1iur h ARG 33 CO 0.09 -0.78 0.24 0.87 -3.11 0.00 0.00 179.97 177.27 1iur h LYS 34 N -1.21 0.00 -0.03 0.20 6.56 -1.20 0.14 116.57 121.03 1iur h LYS 34 Ca -0.11 0.00 -0.03 0.00 -1.06 0.00 0.00 60.65 59.45 1iur h LYS 34 Cb 0.96 0.00 -0.01 0.00 -0.57 0.00 0.00 32.23 32.61 1iur h LYS 34 CO 0.14 0.00 -0.11 0.87 -2.06 0.00 0.00 179.45 178.30 1iur h LYS 35 N 0.00 0.05 -0.05 3.15 1.57 -1.52 -0.80 116.57 118.96 1iur h LYS 35 Ca 0.14 -0.01 -0.10 0.00 -1.87 0.00 0.00 60.65 58.81 1iur h LYS 35 Cb 0.61 -0.01 0.01 0.00 0.08 0.00 0.00 32.23 32.92 1iur h LYS 35 CO -0.00 0.16 -0.35 0.82 -0.57 0.00 0.00 179.45 179.50 1iur h ILE 36 N 0.05 1.44 -0.04 1.86 1.08 -0.75 -3.16 117.51 117.99 1iur h ILE 36 Ca 0.01 -1.80 -0.07 0.00 -0.39 0.00 0.00 64.86 62.60 1iur h ILE 36 Cb 0.22 2.42 -0.01 0.00 -3.07 0.00 0.00 36.82 36.38 1iur h ILE 36 CO 0.01 0.52 -0.31 0.40 -0.69 0.00 0.00 178.15 178.08 1iur h ILE 37 N -0.19 1.24 -0.64 -0.67 1.08 -1.44 -2.74 117.51 114.15 1iur h ILE 37 Ca -0.03 -1.14 -0.04 0.00 -0.39 0.00 0.00 64.86 63.27 1iur h ILE 37 Cb 1.03 1.56 -0.03 0.00 -3.07 0.00 0.00 36.82 36.30 1iur h ILE 37 CO 0.07 0.33 0.26 -0.09 -0.69 0.00 0.00 178.15 178.03 1iur h ARG 38 N 0.07 0.93 0.23 2.37 2.43 -1.17 0.25 114.38 119.48 1iur h ARG 38 Ca 0.01 -0.15 -0.01 0.00 -0.81 0.00 0.00 59.98 59.02 1iur h ARG 38 Cb 0.59 -0.16 0.00 0.00 -0.42 0.00 0.00 29.97 29.98 1iur h ARG 38 CO 0.04 0.76 -0.11 0.00 -1.51 0.00 0.00 179.97 179.15 1iur h ARG 39 N 0.92 -0.30 -0.34 0.20 -0.00 -1.45 -0.92 114.38 112.49 1iur h ARG 39 Ca 0.22 0.02 -0.12 0.00 -0.50 0.00 0.00 59.98 59.60 1iur h ARG 39 Cb 0.18 0.07 -0.01 0.00 0.00 0.00 0.00 29.97 30.21 1iur h ARG 39 CO -0.02 -0.16 -0.24 -0.07 0.00 0.00 0.00 179.97 179.47 1iur h LEU 40 N -0.35 0.81 -1.86 3.04 -0.00 -1.53 0.81 115.31 116.22 1iur h LEU 40 Ca -0.03 -0.44 0.06 0.00 -0.00 0.00 0.00 57.88 57.47 1iur h LEU 40 Cb 0.27 -0.23 -0.02 0.00 -0.00 0.00 0.00 40.66 40.69 1iur h LEU 40 CO 0.05 1.07 0.23 0.22 -0.00 0.00 0.00 178.44 180.01 1iur h TYR 41 N 0.55 0.17 0.00 1.13 5.03 -0.43 0.73 116.97 124.15 1iur h TYR 41 Ca 0.07 0.00 -0.35 0.00 2.58 0.00 0.00 58.73 61.03 1iur h TYR 41 Cb 0.81 -0.06 -0.06 0.00 1.55 0.00 0.00 36.73 38.97 1iur h TYR 41 CO 0.06 0.09 -2.21 1.28 -1.32 0.00 0.00 178.16 176.06 1iur n LEU 42 N -4.47 0.40 0.07 2.82 4.77 -0.36 -4.00 117.00 116.23 1iur n LEU 42 Ca 0.04 0.10 -0.11 0.00 -0.03 0.00 0.00 56.01 56.02 1iur n LEU 42 Cb 0.28 0.33 -0.01 0.00 -2.33 0.00 0.00 43.42 41.69 1iur n LEU 42 CO 0.35 0.50 0.26 0.50 -1.33 0.00 0.00 177.39 177.67 1iur h LYS 43 N 0.00 0.33 -1.01 3.23 3.11 0.12 -3.17 116.57 119.18 1iur h LYS 43 Ca -0.48 -0.33 -0.50 0.00 -2.81 0.00 0.00 60.65 56.52 1iur h LYS 43 Cb 2.17 0.09 -0.28 0.00 -1.00 0.00 0.00 32.23 33.20 1iur h LYS 43 CO 0.04 1.01 0.64 0.91 -2.81 0.00 0.00 179.45 179.24 1iur n TRP 44 N -3.75 2.88 -2.99 1.91 7.02 0.25 -4.81 117.44 117.94 1iur n TRP 44 Ca -0.05 -1.92 -0.40 0.00 -1.02 0.00 0.00 57.50 54.10 1iur n TRP 44 Cb 0.78 -0.97 -0.04 0.00 -2.42 0.00 0.00 31.31 28.66 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 -3.13 3.56 0.34 -5.99 2.46 -1.20 -4.77 115.29 106.55 1iur s HIS 45 Ca 0.54 1.28 0.07 0.00 0.47 0.00 0.00 55.06 57.43 1iur s HIS 45 Cb 0.45 -2.86 0.60 0.00 -0.13 0.00 0.00 32.58 30.64 1iur s HIS 45 CO 0.08 0.02 1.81 -1.00 -2.47 0.00 0.00 174.74 173.19 1iur h PRO 46 N 6.87 0.27 -0.04 2.88 0.13 -1.92 0.58 132.00 140.78 1iur h PRO 46 Ca -0.39 -0.09 -0.09 0.00 -0.87 0.00 0.00 66.00 64.56 1iur h PRO 46 Cb 1.19 -0.02 -0.01 0.00 0.13 0.00 0.00 31.00 32.28 1iur h PRO 46 CO 0.76 0.51 -0.40 0.22 -0.23 0.00 0.00 178.00 178.87 1iur h ASP 47 N 0.25 0.08 0.21 1.44 1.82 -1.98 -3.15 116.42 115.09 1iur h ASP 47 Ca 0.04 -0.03 -0.34 0.00 -0.39 0.00 0.00 57.03 56.31 1iur h ASP 47 Cb 0.58 -0.02 -0.06 0.00 0.68 0.00 0.00 39.33 40.51 1iur h ASP 47 CO 0.04 0.47 -2.08 0.29 -1.61 0.00 0.00 179.24 176.35 1iur n LYS 48 N -4.06 0.67 -1.55 0.28 4.76 -1.01 -4.96 118.16 112.29 1iur n LYS 48 Ca -0.02 0.16 -0.35 0.00 -2.87 0.00 0.00 58.31 55.23 1iur n LYS 48 Cb 0.44 -1.65 0.08 0.00 -1.84 0.00 0.00 35.03 32.06 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 -5.97 4.35 0.07 4.39 0.01 0.20 -4.95 114.94 113.04 1iur s ASN 49 Ca -0.11 2.45 -0.28 0.00 -0.71 0.00 0.00 52.86 54.20 1iur s ASN 49 Cb 0.07 -2.60 -0.13 0.00 0.41 0.00 0.00 41.25 39.00 1iur s ASN 49 CO 0.80 -2.16 1.44 -0.65 -1.51 0.00 0.00 177.10 175.02 1iur h PRO 50 N 0.02 -0.71 -0.20 -0.60 0.11 -1.89 -3.46 132.00 125.28 1iur h PRO 50 Ca -0.49 0.05 0.27 0.00 0.11 0.00 0.00 66.00 65.94 1iur h PRO 50 Cb 1.31 0.16 -0.22 0.00 0.11 0.00 0.00 31.00 32.36 1iur h PRO 50 CO 0.51 -0.47 0.25 -1.83 -0.21 0.00 0.00 178.00 176.25 1iur s GLU 51 N -5.22 0.10 -0.32 1.05 -1.05 -1.26 -5.11 118.70 106.89 1iur s GLU 51 Ca -0.14 0.19 -0.10 0.00 -0.15 0.00 0.00 54.97 54.78 1iur s GLU 51 Cb 0.04 0.11 0.20 0.00 -0.44 0.00 0.00 34.13 34.03 1iur s GLU 51 CO 0.47 -0.10 1.09 0.54 0.95 0.00 0.00 175.26 178.22 1iur s ASN 52 N 2.88 -0.22 0.16 0.83 4.22 -1.26 -5.01 114.94 116.53 1iur s ASN 52 Ca -0.05 -0.16 0.25 0.00 -2.14 0.00 0.00 52.86 50.75 1iur s ASN 52 Cb -0.08 0.29 0.91 0.00 1.28 0.00 0.00 41.25 43.65 1iur s ASN 52 CO -0.10 -0.02 1.75 0.00 -2.04 0.00 0.00 177.10 176.69 1iur n HIS 53 N 3.30 0.63 -0.12 1.54 1.44 -1.26 -1.95 115.22 118.80 1iur n HIS 53 Ca 0.07 0.21 -0.20 0.00 -2.01 0.00 0.00 57.72 55.78 1iur n HIS 53 Cb 0.64 -0.84 -0.07 0.00 0.12 0.00 0.00 29.99 29.85 1iur n HIS 53 CO 0.00 0.00 0.00 -0.25 -2.81 0.00 0.00 176.34 173.28 1iur n ASP 54 N -2.03 1.95 0.07 4.39 9.92 -1.26 -3.77 116.55 125.82 1iur n ASP 54 Ca 0.05 0.33 0.03 0.00 -0.53 0.00 0.00 54.79 54.67 1iur n ASP 54 Cb 0.33 -0.78 0.40 0.00 -0.64 0.00 0.00 41.12 40.42 1iur n ASP 54 CO 0.00 0.00 0.00 0.40 0.13 0.00 0.00 177.20 177.73 1iur h ILE 55 N -1.00 1.15 0.23 0.53 2.04 -1.97 -0.68 117.51 117.81 1iur h ILE 55 Ca -0.38 -0.59 -0.01 0.00 1.00 0.00 0.00 64.86 64.89 1iur h ILE 55 Cb 1.33 0.97 0.00 0.00 -0.74 0.00 0.00 36.82 38.38 1iur h ILE 55 CO -0.23 0.20 -0.11 0.00 0.00 0.00 0.00 178.15 178.01 1iur h ALA 56 N 1.66 -0.31 -0.23 1.87 0.00 -1.62 -2.99 119.26 117.63 1iur h ALA 56 Ca 0.08 -0.19 0.03 0.00 0.00 0.00 0.00 54.91 54.83 1iur h ALA 56 Cb 0.24 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1iur h ALA 56 CO 0.01 -0.36 0.16 -0.91 0.00 0.00 0.00 179.25 178.14 1iur h ASN 57 N -0.93 0.15 0.11 0.00 4.21 -1.63 0.89 115.58 118.38 1iur h ASN 57 Ca -0.03 -0.00 -0.01 0.00 1.21 0.00 0.00 56.30 57.47 1iur h ASN 57 Cb 0.49 -0.03 0.00 0.00 -1.12 0.00 0.00 38.32 37.65 1iur h ASN 57 CO 0.05 0.10 -0.05 -0.33 -1.29 0.00 0.00 177.43 175.91 1iur h GLU 58 N 0.17 -0.14 -0.01 0.81 5.08 -1.16 0.28 114.58 119.62 1iur h GLU 58 Ca 0.10 0.01 -0.15 0.00 -1.00 0.00 0.00 59.36 58.32 1iur h GLU 58 Cb 0.18 0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.44 1iur h GLU 58 CO -0.02 0.00 -0.70 0.28 -1.00 0.00 0.00 179.01 177.57 1iur h VAL 59 N -0.26 1.48 -0.26 3.13 2.07 -1.29 -2.72 116.25 118.40 1iur h VAL 59 Ca -0.02 -2.34 -0.18 0.00 0.82 0.00 0.00 66.70 64.98 1iur h VAL 59 Cb 0.21 2.26 -0.00 0.00 -1.52 0.00 0.00 31.29 32.24 1iur h VAL 59 CO 0.02 0.67 -0.56 0.15 0.02 0.00 0.00 177.57 177.88 1iur h PHE 60 N 0.04 1.01 -0.04 1.57 3.04 -0.69 -1.81 116.94 120.07 1iur h PHE 60 Ca -0.01 -0.36 -0.12 0.00 3.98 0.00 0.00 57.97 61.46 1iur h PHE 60 Cb 1.24 -0.19 -0.01 0.00 2.56 0.00 0.00 35.95 39.55 1iur h PHE 60 CO 0.01 1.18 -0.53 -0.22 -2.02 0.00 0.00 178.31 176.73 1iur h LYS 61 N 0.61 0.10 0.00 1.11 3.64 -0.43 -1.57 116.57 120.04 1iur h LYS 61 Ca 0.01 -0.06 -0.19 0.00 -1.27 0.00 0.00 60.65 59.15 1iur h LYS 61 Cb 1.16 0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 32.95 1iur h LYS 61 CO 0.12 0.60 -0.88 1.25 -2.27 0.00 0.00 179.45 178.27 1iur h HIS 62 N 0.08 0.00 0.15 1.91 2.76 -1.42 -3.17 115.15 115.46 1iur h HIS 62 Ca -0.00 0.00 -0.29 0.00 -2.20 0.00 0.00 60.37 57.88 1iur h HIS 62 Cb 0.96 0.00 0.03 0.00 1.55 0.00 0.00 27.41 29.95 1iur h HIS 62 CO 0.01 0.88 -1.22 1.25 -1.30 0.00 0.00 177.93 177.55 1iur h LEU 63 N 0.00 0.82 0.48 0.26 5.85 -1.18 -2.88 115.31 118.65 1iur h LEU 63 Ca -0.01 -0.85 -0.02 0.00 0.84 0.00 0.00 57.88 57.84 1iur h LEU 63 Cb 1.59 -0.26 -0.00 0.00 0.37 0.00 0.00 40.66 42.36 1iur h LEU 63 CO 0.11 1.60 -0.29 1.56 -0.34 0.00 0.00 178.44 181.09 1iur h GLN 64 N 0.17 -0.68 -0.26 1.25 1.08 -1.37 -2.68 115.11 112.62 1iur h GLN 64 Ca -0.19 0.05 0.07 0.00 -1.45 0.00 0.00 58.65 57.13 1iur h GLN 64 Cb 1.92 0.16 -0.01 0.00 -0.05 0.00 0.00 27.48 29.49 1iur h GLN 64 CO 0.23 -0.46 0.20 -0.97 -0.95 0.00 0.00 178.83 176.88 1iur h ASN 65 N -0.71 0.00 0.10 1.46 -1.24 -1.71 -0.24 115.58 113.24 1iur h ASN 65 Ca -0.06 0.00 -0.01 0.00 0.71 0.00 0.00 56.30 56.93 1iur h ASN 65 Cb 0.57 0.00 -0.00 0.00 0.73 0.00 0.00 38.32 39.61 1iur h ASN 65 CO 0.07 0.00 -0.07 -0.33 -1.29 0.00 0.00 177.43 175.81 1iur h GLU 66 N 0.00 0.00 0.01 6.67 5.08 -1.25 -0.86 114.58 124.22 1iur h GLU 66 Ca 0.12 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.48 1iur h GLU 66 Cb 0.51 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.76 1iur h GLU 66 CO -0.00 0.07 -0.00 0.82 -1.00 0.00 0.00 179.01 178.89 1iur h ILE 67 N 0.00 0.00 -0.32 3.13 2.04 -0.77 -3.12 117.51 118.47 1iur h ILE 67 Ca -0.00 -0.02 0.09 0.00 1.00 0.00 0.00 64.86 65.94 1iur h ILE 67 Cb 0.13 0.00 -0.01 0.00 -0.74 0.00 0.00 36.82 36.20 1iur h ILE 67 CO 0.01 0.00 0.39 -0.55 0.00 0.00 0.00 178.15 178.00 1iur h ASN 68 N -0.03 0.00 -0.34 1.72 7.08 -1.59 0.80 115.58 123.23 1iur h ASN 68 Ca -0.00 0.00 -0.05 0.00 -3.08 0.00 0.00 56.30 53.17 1iur h ASN 68 Cb 0.01 0.00 -0.01 0.00 -2.08 0.00 0.00 38.32 36.23 1iur h ASN 68 CO 0.00 0.00 -0.00 -0.09 -2.08 0.00 0.00 177.43 175.26 1iur h ARG 69 N 0.00 0.59 0.05 4.14 2.43 -1.25 -2.65 114.38 117.69 1iur h ARG 69 Ca 0.15 -0.19 -0.34 0.00 -0.81 0.00 0.00 59.98 58.79 1iur h ARG 69 Cb 0.93 -0.05 -0.04 0.00 -0.42 0.00 0.00 29.97 30.39 1iur h ARG 69 CO -0.00 0.72 -2.00 1.28 -1.51 0.00 0.00 179.97 178.45 1iur n LEU 70 N -4.52 1.77 -0.09 3.80 4.77 -0.19 -3.84 117.00 118.70 1iur n LEU 70 Ca -0.02 0.21 0.10 0.00 -0.03 0.00 0.00 56.01 56.28 1iur n LEU 70 Cb 0.27 -0.46 0.47 0.00 -2.33 0.00 0.00 43.42 41.37 1iur n LEU 70 CO 0.39 0.66 1.19 -0.08 -1.33 0.00 0.00 177.39 178.23 1iur h GLU 71 N 0.03 0.46 0.20 3.23 4.22 0.46 0.50 114.58 123.68 1iur h GLU 71 Ca -0.41 -0.03 -0.01 0.00 0.08 0.00 0.00 59.36 58.99 1iur h GLU 71 Cb 2.04 -0.10 0.00 0.00 0.50 0.00 0.00 28.75 31.18 1iur h GLU 71 CO 0.06 0.30 -0.10 -0.22 -2.18 0.00 0.00 179.01 176.87 1iur h LYS 72 N 0.47 -0.26 0.00 1.92 3.64 -1.63 -3.25 116.57 117.46 1iur h LYS 72 Ca 0.27 0.02 -0.02 0.00 -1.27 0.00 0.00 60.65 59.65 1iur h LYS 72 Cb 0.45 0.06 -0.00 0.00 -0.41 0.00 0.00 32.23 32.33 1iur h LYS 72 CO -0.08 0.10 -0.10 -0.56 -2.27 0.00 0.00 179.45 176.54 1iur h GLN 73 N -0.93 0.00 -1.38 1.90 3.07 -1.60 -0.96 115.11 115.21 1iur h GLN 73 Ca -0.03 0.00 -0.48 0.00 0.09 0.00 0.00 58.65 58.23 1iur h GLN 73 Cb 0.48 0.00 -0.20 0.00 0.08 0.00 0.00 27.48 27.84 1iur h GLN 73 CO 0.05 0.10 0.61 0.00 0.09 0.00 0.00 178.83 179.68 1iur n ALA 74 N -2.34 5.72 0.00 0.06 0.00 0.17 -4.19 120.51 119.92 1iur n ALA 74 Ca -0.02 -2.51 0.00 0.00 0.00 0.00 0.00 53.44 50.90 1iur n ALA 74 Cb 0.20 -1.60 0.00 0.00 0.00 0.00 0.00 19.45 18.05 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 -0.12 -0.68 -3.47 0.00 7.35 -0.96 -4.90 117.46 114.67 1iur n PHE 75 Ca 0.44 0.00 -0.43 0.00 -0.76 0.00 0.00 57.45 56.70 1iur n PHE 75 Cb 0.59 0.14 -0.05 0.00 0.35 0.00 0.00 39.48 40.51 1iur n PHE 75 CO 0.00 0.00 0.00 -0.51 -0.76 0.00 0.00 176.76 175.49 1iur s LEU 76 N -3.35 6.13 -0.01 -2.13 1.02 -0.41 -4.79 118.68 115.14 1iur s LEU 76 Ca 0.00 -2.59 -0.01 0.00 0.02 0.00 0.00 54.13 51.55 1iur s LEU 76 Cb 0.00 -2.08 -0.01 0.00 0.02 0.00 0.00 46.19 44.13 1iur s LEU 76 CO 0.00 -0.54 -0.03 -0.90 0.02 0.00 0.00 176.35 174.90 1iur n ASP 77 N 4.02 0.26 0.00 2.29 5.75 -1.26 -4.74 116.55 122.87 1iur n ASP 77 Ca 0.07 0.04 0.00 0.00 -0.01 0.00 0.00 54.79 54.89 1iur n ASP 77 Cb 0.43 -0.10 0.00 0.00 -1.03 0.00 0.00 41.12 40.42 1iur n ASP 77 CO 0.00 0.00 0.00 1.67 -0.11 0.00 0.00 177.20 178.76 1iur n GLN 78 N -3.15 0.00 -2.95 0.11 -0.06 -1.26 -4.60 117.38 105.47 1iur n GLN 78 Ca -0.04 0.00 -0.44 0.00 -2.00 0.00 0.00 57.00 54.52 1iur n GLN 78 Cb 0.47 0.00 -0.01 0.00 -4.06 0.00 0.00 30.24 26.64 1iur n GLN 78 CO 0.00 0.00 0.00 1.21 -0.20 0.00 0.00 177.06 178.07 1iur s ASN 79 N 0.00 6.92 -0.02 1.69 3.84 -1.26 -4.59 114.94 121.52 1iur s ASN 79 Ca 0.00 -2.67 0.00 0.00 0.21 0.00 0.00 52.86 50.40 1iur s ASN 79 Cb 0.00 -2.40 -0.01 0.00 -0.55 0.00 0.00 41.25 38.29 1iur s ASN 79 CO 0.00 -0.85 -0.02 0.00 -2.79 0.00 0.00 177.10 173.44 1iur n ALA 80 N 5.91 2.00 -2.76 1.71 0.00 -1.26 -5.10 120.51 121.01 1iur n ALA 80 Ca 0.32 -0.07 -0.05 0.00 0.00 0.00 0.00 53.44 53.63 1iur n ALA 80 Cb 0.45 0.46 0.01 0.00 0.00 0.00 0.00 19.45 20.37 1iur n ALA 80 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1iur n ASP 81 N -2.57 -7.77 0.00 0.00 9.92 -1.26 -5.01 116.55 109.86 1iur n ASP 81 Ca -0.03 0.79 0.00 0.00 -0.53 0.00 0.00 54.79 55.02 1iur n ASP 81 Cb 0.53 -5.23 0.00 0.00 -0.64 0.00 0.00 41.12 35.79 1iur n ASP 81 CO 0.00 0.00 0.00 -1.14 0.13 0.00 0.00 177.20 176.19 1iur n ARG 82 N -0.00 0.00 -3.63 -1.24 0.63 -1.26 -5.13 116.66 106.02 1iur n ARG 82 Ca 0.08 0.00 -0.14 0.00 -0.92 0.00 0.00 57.85 56.87 1iur n ARG 82 Cb 0.31 -0.10 -0.07 0.00 0.45 0.00 0.00 32.46 33.05 1iur n ARG 82 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1iur s ALA 83 N -1.79 -1.65 0.39 5.13 0.00 -1.26 -5.18 121.76 117.40 1iur s ALA 83 Ca 0.00 1.80 0.04 0.00 0.00 0.00 0.00 51.96 53.80 1iur s ALA 83 Cb 0.00 -0.96 -0.00 0.00 0.00 0.00 0.00 23.12 22.16 1iur s ALA 83 CO 0.00 -0.32 0.55 0.45 0.00 0.00 0.00 175.76 176.44 1iur s SER 84 N 0.16 5.88 -0.14 0.00 0.15 -1.26 -5.03 113.70 113.46 1iur s SER 84 Ca -0.01 -0.03 -0.29 0.00 0.70 0.00 0.00 55.95 56.32 1iur s SER 84 Cb -0.04 -1.30 -0.04 0.00 -1.71 0.00 0.00 66.02 62.93 1iur s SER 84 CO 0.02 -0.56 1.72 -0.60 1.20 0.00 0.00 173.24 175.02 1iur s ARG 85 N -4.33 3.88 -0.11 5.44 6.06 -1.26 -4.98 118.95 123.64 1iur s ARG 85 Ca 0.47 1.95 -0.13 0.00 -2.50 0.00 0.00 55.73 55.53 1iur s ARG 85 Cb -0.10 -4.07 -0.05 0.00 0.06 0.00 0.00 34.95 30.80 1iur s ARG 85 CO 0.34 -1.21 0.29 1.03 -2.50 0.00 0.00 175.30 173.25 1iur s ARG 86 N 4.63 4.02 -0.02 5.12 0.52 -1.26 -5.09 118.95 126.87 1iur s ARG 86 Ca 0.77 0.13 -0.05 0.00 -0.52 0.00 0.00 55.73 56.06 1iur s ARG 86 Cb -0.30 -3.33 0.00 0.00 0.52 0.00 0.00 34.95 31.84 1iur s ARG 86 CO 0.31 0.45 0.10 -0.08 0.02 0.00 0.00 175.30 176.11 1iur s THR 87 N -0.19 0.04 -2.00 0.02 -1.32 -1.26 -5.34 115.64 105.59 1iur s THR 87 Ca 0.18 -0.36 0.31 0.00 -1.21 0.00 0.00 61.69 60.61 1iur s THR 87 Cb -0.14 -0.27 0.88 0.00 -1.51 0.00 0.00 72.50 71.46 1iur s THR 87 CO 0.06 -0.20 2.17 0.49 -2.21 0.00 0.00 174.62 174.94