#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iuy s ALA 2 N 0.00 -0.04 -0.03 3.04 0.00 -1.26 -5.07 121.76 118.40 1iuy s ALA 2 Ca 0.00 0.44 -0.01 0.00 0.00 0.00 0.00 51.96 52.39 1iuy s ALA 2 Cb 0.00 -0.41 -0.00 0.00 0.00 0.00 0.00 23.12 22.70 1iuy s ALA 2 CO 0.00 -0.21 -0.03 0.00 0.00 0.00 0.00 175.76 175.52 1iuy h ALA 3 N 7.51 0.00 -3.45 0.00 0.00 -2.16 -3.51 119.26 117.66 1iuy h ALA 3 Ca -0.38 -0.20 0.11 0.00 0.00 0.00 0.00 54.91 54.44 1iuy h ALA 3 Cb 1.13 0.08 -0.06 0.00 0.00 0.00 0.00 17.79 18.94 1iuy h ALA 3 CO 0.39 0.08 -1.01 1.63 0.00 0.00 0.00 179.25 180.34 1iuy n LYS 4 N -2.83 -3.64 -1.46 0.00 5.02 -1.26 -5.03 118.16 108.97 1iuy n LYS 4 Ca -0.01 2.87 0.00 0.00 -2.02 0.00 0.00 58.31 59.15 1iuy n LYS 4 Cb 0.04 -3.74 0.00 0.00 -0.02 0.00 0.00 35.03 31.31 1iuy n LYS 4 CO 0.00 0.00 0.00 1.04 -0.52 0.00 0.00 177.40 177.92 1iuy n GLN 5 N -3.11 1.64 0.00 1.97 3.00 -1.26 -5.16 117.38 114.46 1iuy n GLN 5 Ca -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.96 1iuy n GLN 5 Cb 0.52 0.00 0.00 0.00 0.00 0.00 0.00 30.24 30.76 1iuy n GLN 5 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 1iuy n GLY 6 N 5.00 4.36 2.70 1.08 0.00 -1.26 -5.12 105.19 111.96 1iuy n GLY 6 Ca 0.00 -0.83 -0.29 0.00 0.00 0.00 0.00 46.02 44.90 1iuy n GLY 6 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1iuy s GLU 7 N 1.89 1.47 0.11 1.61 -1.05 -1.26 -5.11 118.70 116.36 1iuy s GLU 7 Ca 0.00 -2.30 0.01 0.00 -0.15 0.00 0.00 54.97 52.53 1iuy s GLU 7 Cb 0.00 -2.42 -0.04 0.00 -0.44 0.00 0.00 34.13 31.23 1iuy s GLU 7 CO 0.00 -1.22 0.26 0.45 0.95 0.00 0.00 175.26 175.69 1iuy s SER 8 N -0.07 6.36 0.03 0.83 0.15 -1.26 -4.91 113.70 114.82 1iuy s SER 8 Ca 0.22 0.25 0.00 0.00 0.70 0.00 0.00 55.95 57.12 1iuy s SER 8 Cb -0.16 -1.95 0.00 0.00 -1.71 0.00 0.00 66.02 62.21 1iuy s SER 8 CO -0.07 0.11 0.00 0.47 1.20 0.00 0.00 173.24 174.95 1iuy n ASP 9 N -0.11 -0.25 -4.69 5.45 8.00 -1.26 -5.13 116.55 118.57 1iuy n ASP 9 Ca -0.06 0.45 -0.42 0.00 0.71 0.00 0.00 54.79 55.47 1iuy n ASP 9 Cb 0.52 0.63 -0.03 0.00 -0.02 0.00 0.00 41.12 42.23 1iuy n ASP 9 CO 0.00 0.00 0.00 -2.16 -0.39 0.00 0.00 177.20 174.65 1iuy s PRO 10 N -1.85 4.29 -0.14 -0.24 0.04 -1.26 -4.84 135.00 131.00 1iuy s PRO 10 Ca 0.00 1.93 0.05 0.00 0.04 0.00 0.00 61.00 63.03 1iuy s PRO 10 Cb 0.00 -3.57 0.17 0.00 0.04 0.00 0.00 34.50 31.14 1iuy s PRO 10 CO 0.00 -0.56 0.95 -1.91 0.04 0.00 0.00 177.00 175.51 1iuy n GLU 11 N 5.36 0.58 -0.05 4.56 2.13 -1.26 -5.00 120.64 126.96 1iuy n GLU 11 Ca 0.13 -0.61 -0.16 0.00 0.66 0.00 0.00 57.16 57.18 1iuy n GLU 11 Cb 0.44 0.28 -0.07 0.00 0.27 0.00 0.00 31.44 32.36 1iuy n GLU 11 CO 0.00 0.00 0.00 -0.09 -0.41 0.00 0.00 177.13 176.63 1iuy h ARG 12 N 0.42 0.73 -5.46 5.31 2.43 -2.09 -3.48 114.38 112.25 1iuy h ARG 12 Ca -0.25 -0.53 -0.32 0.00 -0.81 0.00 0.00 59.98 58.07 1iuy h ARG 12 Cb 1.12 0.09 0.16 0.00 -0.42 0.00 0.00 29.97 30.92 1iuy h ARG 12 CO -0.11 1.15 -0.72 1.17 -1.51 0.00 0.00 179.97 179.95 1iuy n LYS 13 N -4.08 -6.35 -3.75 0.20 3.00 -1.26 -5.02 118.16 100.91 1iuy n LYS 13 Ca -0.06 0.80 -0.21 0.00 -0.00 0.00 0.00 58.31 58.84 1iuy n LYS 13 Cb 0.65 -5.69 -0.03 0.00 0.00 0.00 0.00 35.03 29.96 1iuy n LYS 13 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.40 175.40 1iuy s GLU 14 N -5.35 2.86 0.22 1.64 2.12 -1.26 -5.05 118.70 113.89 1iuy s GLU 14 Ca 0.03 -1.19 0.00 0.00 0.36 0.00 0.00 54.97 54.18 1iuy s GLU 14 Cb -0.02 -2.59 0.00 0.00 0.26 0.00 0.00 34.13 31.79 1iuy s GLU 14 CO 0.69 0.12 0.00 0.25 -0.54 0.00 0.00 175.26 175.78 1iuy n THR 15 N -1.43 0.03 -2.91 -1.70 -2.24 -1.26 -5.11 114.28 99.67 1iuy n THR 15 Ca -0.02 0.01 -0.05 0.00 -2.27 0.00 0.00 64.05 61.72 1iuy n THR 15 Cb 0.59 -0.54 0.01 0.00 -2.10 0.00 0.00 70.33 68.29 1iuy n THR 15 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 1iuy n ARG 16 N -3.26 -1.95 -0.04 -0.78 1.74 -1.26 -4.99 116.66 106.11 1iuy n ARG 16 Ca 0.00 1.87 -0.05 0.00 -0.77 0.00 0.00 57.85 58.89 1iuy n ARG 16 Cb 0.00 -5.65 -0.04 0.00 -1.02 0.00 0.00 32.46 25.75 1iuy n ARG 16 CO 0.00 0.00 0.00 1.04 -1.52 0.00 0.00 177.63 177.15 1iuy n GLN 17 N -0.86 0.81 -3.39 5.56 6.02 -1.26 -4.94 117.38 119.32 1iuy n GLN 17 Ca 0.07 0.04 -0.21 0.00 -0.01 0.00 0.00 57.00 56.89 1iuy n GLN 17 Cb 0.47 -1.18 -0.09 0.00 1.02 0.00 0.00 30.24 30.46 1iuy n GLN 17 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 177.06 176.20 1iuy s LYS 18 N -2.17 0.60 -0.06 -1.09 1.02 -1.26 -5.03 119.74 111.74 1iuy s LYS 18 Ca -0.10 -0.98 -0.02 0.00 0.02 0.00 0.00 55.97 54.89 1iuy s LYS 18 Cb 0.03 -0.90 -0.01 0.00 -0.52 0.00 0.00 37.83 36.43 1iuy s LYS 18 CO 0.22 -1.19 -0.04 0.28 -0.92 0.00 0.00 175.35 173.70 1iuy h VAL 19 N 5.10 0.00 -0.69 3.17 2.07 -2.02 -3.49 116.25 120.38 1iuy h VAL 19 Ca 0.04 -0.54 -0.66 0.00 0.82 0.00 0.00 66.70 66.37 1iuy h VAL 19 Cb 1.03 0.00 -0.12 0.00 -1.52 0.00 0.00 31.29 30.68 1iuy h VAL 19 CO 0.23 0.00 -0.52 -1.81 0.02 0.00 0.00 177.57 175.49 1iuy s ASP 20 N -4.51 4.12 0.20 0.57 1.01 -1.26 -5.17 116.67 111.62 1iuy s ASP 20 Ca -0.03 -1.55 0.01 0.00 0.71 0.00 0.00 52.55 51.69 1iuy s ASP 20 Cb 0.00 0.29 -0.00 0.00 1.01 0.00 0.00 42.92 44.22 1iuy s ASP 20 CO 0.05 -0.77 0.04 -0.67 0.21 0.00 0.00 175.17 174.03 1iuy n ASP 21 N -1.23 1.71 0.00 0.27 2.03 -1.26 -5.05 116.55 113.02 1iuy n ASP 21 Ca -0.15 -1.96 0.00 0.00 0.52 0.00 0.00 54.79 53.21 1iuy n ASP 21 Cb 0.67 0.33 0.00 0.00 -0.72 0.00 0.00 41.12 41.40 1iuy n ASP 21 CO 0.00 0.00 0.00 -0.90 -1.92 0.00 0.00 177.20 174.38 1iuy n ASP 22 N -1.54 0.00 -0.29 1.67 5.68 -1.26 -4.97 116.55 115.84 1iuy n ASP 22 Ca -0.05 0.00 0.06 0.00 -0.50 0.00 0.00 54.79 54.30 1iuy n ASP 22 Cb 0.27 0.00 0.28 0.00 -1.14 0.00 0.00 41.12 40.53 1iuy n ASP 22 CO 0.00 0.00 0.00 -0.09 -1.33 0.00 0.00 177.20 175.78 1iuy h ARG 23 N 0.00 0.91 -1.00 0.11 2.43 -2.01 0.21 114.38 115.03 1iuy h ARG 23 Ca 0.00 -0.05 -0.48 0.00 -0.81 0.00 0.00 59.98 58.63 1iuy h ARG 23 Cb 0.00 -0.21 -0.28 0.00 -0.42 0.00 0.00 29.97 29.06 1iuy h ARG 23 CO 0.00 0.60 0.61 1.63 -1.51 0.00 0.00 179.97 181.30 1iuy n LYS 24 N -4.52 2.16 0.00 0.20 5.02 -1.26 -4.30 118.16 115.46 1iuy n LYS 24 Ca 0.15 -2.77 0.00 0.00 -2.02 0.00 0.00 58.31 53.66 1iuy n LYS 24 Cb 0.27 -2.09 0.00 0.00 -0.02 0.00 0.00 35.03 33.19 1iuy n LYS 24 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1iuy n HIS 25 N -1.01 0.00 -0.16 2.13 8.25 -0.12 -4.74 115.22 119.57 1iuy n HIS 25 Ca 0.55 0.00 0.17 0.00 -0.26 0.00 0.00 57.72 58.18 1iuy n HIS 25 Cb 1.57 0.18 0.53 0.00 1.12 0.00 0.00 29.99 33.40 1iuy n HIS 25 CO 0.00 0.00 0.00 0.93 0.64 0.00 0.00 176.34 177.91 1iuy h GLU 26 N 0.00 0.34 0.00 -0.41 5.08 -0.86 0.17 114.58 118.89 1iuy h GLU 26 Ca 0.00 -0.02 -0.15 0.00 -1.00 0.00 0.00 59.36 58.19 1iuy h GLU 26 Cb 0.12 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.27 1iuy h GLU 26 CO 0.00 0.23 -0.71 0.82 -1.00 0.00 0.00 179.01 178.34 1iuy h ILE 27 N 0.35 1.41 -0.32 3.13 2.04 -1.81 -2.91 117.51 119.40 1iuy h ILE 27 Ca 0.37 -2.53 -0.17 0.00 1.00 0.00 0.00 64.86 63.53 1iuy h ILE 27 Cb 0.94 2.40 -0.00 0.00 -0.74 0.00 0.00 36.82 39.42 1iuy h ILE 27 CO -0.11 0.70 -0.46 -0.08 0.00 0.00 0.00 178.15 178.20 1iuy h GLU 28 N 0.00 0.89 -0.10 2.37 4.81 -1.00 -2.90 114.58 118.65 1iuy h GLU 28 Ca -0.01 -0.52 -0.11 0.00 -0.13 0.00 0.00 59.36 58.59 1iuy h GLU 28 Cb 1.34 0.04 -0.01 0.00 0.63 0.00 0.00 28.75 30.76 1iuy h GLU 28 CO 0.09 1.16 -0.43 0.00 -0.73 0.00 0.00 179.01 179.11 1iuy h ALA 29 N 0.71 1.10 -0.62 2.92 0.00 -1.36 -2.91 119.26 119.11 1iuy h ALA 29 Ca 0.03 -0.42 -0.08 0.00 0.00 0.00 0.00 54.91 54.45 1iuy h ALA 29 Cb 1.07 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.75 1iuy h ALA 29 CO 0.11 0.60 0.09 0.00 0.00 0.00 0.00 179.25 180.05 1iuy h ALA 30 N 1.38 0.83 -0.18 0.00 0.00 -1.43 -1.46 119.26 118.39 1iuy h ALA 30 Ca 0.01 -0.27 -0.08 0.00 0.00 0.00 0.00 54.91 54.58 1iuy h ALA 30 Cb 0.83 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.38 1iuy h ALA 30 CO 0.07 0.59 -0.23 0.82 0.00 0.00 0.00 179.25 180.50 1iuy h ILE 31 N 0.94 1.24 -0.18 0.00 2.04 -1.38 -2.17 117.51 118.00 1iuy h ILE 31 Ca 0.19 -1.12 -0.22 0.00 1.00 0.00 0.00 64.86 64.71 1iuy h ILE 31 Cb 0.44 1.36 0.01 0.00 -0.74 0.00 0.00 36.82 37.89 1iuy h ILE 31 CO 0.01 0.35 -0.73 0.58 0.00 0.00 0.00 178.15 178.36 1iuy h VAL 32 N 0.30 1.27 -0.65 1.67 2.07 -1.29 -1.43 116.25 118.18 1iuy h VAL 32 Ca 0.05 -1.92 -0.07 0.00 0.82 0.00 0.00 66.70 65.58 1iuy h VAL 32 Cb 0.57 1.92 -0.03 0.00 -1.52 0.00 0.00 31.29 32.23 1iuy h VAL 32 CO 0.04 0.61 0.15 0.03 0.02 0.00 0.00 177.57 178.42 1iuy h ARG 33 N 0.57 1.06 -0.07 1.57 3.08 -1.09 -1.22 114.38 118.28 1iuy h ARG 33 Ca -0.04 -0.26 -0.06 0.00 0.07 0.00 0.00 59.98 59.69 1iuy h ARG 33 Cb 1.36 -0.13 0.00 0.00 0.08 0.00 0.00 29.97 31.28 1iuy h ARG 33 CO 0.15 0.95 -0.18 0.82 -1.07 0.00 0.00 179.97 180.65 1iuy h ILE 34 N 0.98 1.42 0.00 2.04 2.04 -1.42 -3.00 117.51 119.57 1iuy h ILE 34 Ca 0.20 -1.54 -0.01 0.00 1.00 0.00 0.00 64.86 64.52 1iuy h ILE 34 Cb 0.38 2.26 -0.00 0.00 -0.74 0.00 0.00 36.82 38.72 1iuy h ILE 34 CO 0.00 0.43 -0.05 0.24 0.00 0.00 0.00 178.15 178.77 1iuy h MET 35 N -0.26 0.00 0.01 2.37 2.86 -1.23 0.87 114.93 119.56 1iuy h MET 35 Ca -0.00 0.00 -0.20 0.00 -2.06 0.00 0.00 59.70 57.44 1iuy h MET 35 Cb 0.79 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.43 1iuy h MET 35 CO 0.04 0.05 -0.91 -0.22 1.06 0.00 0.00 176.91 176.94 1iuy h LYS 36 N 0.00 0.10 0.01 1.72 3.64 -1.16 0.18 116.57 121.06 1iuy h LYS 36 Ca -0.00 -0.12 -0.37 0.00 -1.27 0.00 0.00 60.65 58.89 1iuy h LYS 36 Cb 0.20 0.04 -0.06 0.00 -0.41 0.00 0.00 32.23 31.99 1iuy h LYS 36 CO 0.01 0.93 -2.30 0.43 -2.27 0.00 0.00 179.45 176.25 1iuy n SER 37 N -3.56 0.98 -0.00 4.20 7.64 -0.75 -4.45 113.62 117.67 1iuy n SER 37 Ca -0.02 0.02 -0.08 0.00 1.01 0.00 0.00 58.87 59.80 1iuy n SER 37 Cb 0.84 0.22 -0.14 0.00 -1.01 0.00 0.00 64.21 64.12 1iuy n SER 37 CO 0.00 0.00 0.00 0.03 -3.01 0.00 0.00 175.04 172.06 1iuy h ARG 38 N 0.01 0.01 0.00 1.43 3.08 0.62 -3.48 114.38 116.04 1iuy h ARG 38 Ca -0.52 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 59.52 1iuy h ARG 38 Cb 2.08 0.00 0.00 0.00 0.08 0.00 0.00 29.97 32.14 1iuy h ARG 38 CO 0.00 0.62 0.00 1.63 -1.07 0.00 0.00 179.97 181.15 1iuy n LYS 39 N -3.12 0.00 -4.59 0.04 4.76 0.62 -4.69 118.16 111.18 1iuy n LYS 39 Ca -0.13 0.00 -0.33 0.00 -2.87 0.00 0.00 58.31 54.97 1iuy n LYS 39 Cb 1.03 0.00 -0.13 0.00 -1.84 0.00 0.00 35.03 34.08 1iuy n LYS 39 CO 0.00 0.00 0.00 0.21 -1.37 0.00 0.00 177.40 176.24 1iuy s LYS 40 N 0.00 3.52 -0.14 1.97 2.20 -1.26 0.18 119.74 126.20 1iuy s LYS 40 Ca 0.00 -0.61 -0.25 0.00 -0.36 0.00 0.00 55.97 54.75 1iuy s LYS 40 Cb 0.00 -2.77 0.06 0.00 -1.51 0.00 0.00 37.83 33.62 1iuy s LYS 40 CO 0.00 0.22 0.62 1.41 -0.36 0.00 0.00 175.35 177.24 1iuy s MET 41 N 0.37 0.87 1.16 4.03 1.75 -1.14 -5.03 119.30 121.31 1iuy s MET 41 Ca -0.08 0.51 -0.18 0.00 -1.25 0.00 0.00 55.69 54.70 1iuy s MET 41 Cb -0.15 0.42 0.27 0.00 2.84 0.00 0.00 34.83 38.20 1iuy s MET 41 CO 0.04 -0.20 1.12 -0.65 -0.65 0.00 0.00 175.02 174.68 1iuy s GLN 42 N -0.48 -0.85 -0.04 4.11 -0.21 -1.26 -1.46 119.66 119.47 1iuy s GLN 42 Ca -0.06 0.00 -0.17 0.00 0.02 0.00 0.00 55.36 55.15 1iuy s GLN 42 Cb -0.03 -1.63 -0.11 0.00 1.00 0.00 0.00 33.01 32.24 1iuy s GLN 42 CO 0.05 -3.48 0.73 1.25 -2.12 0.00 0.00 175.29 171.72 1iuy h HIS 43 N -2.42 -0.41 -0.46 0.91 -0.00 -1.19 -2.20 115.15 109.39 1iuy h HIS 43 Ca -0.47 -0.01 0.04 0.00 -0.00 0.00 0.00 60.37 59.94 1iuy h HIS 43 Cb 1.30 0.14 -0.04 0.00 -0.00 0.00 0.00 27.41 28.80 1iuy h HIS 43 CO -1.67 -0.14 0.21 -0.97 -0.00 0.00 0.00 177.93 175.36 1iuy h ASN 44 N -1.04 0.29 -0.97 3.26 -0.73 -1.95 0.70 115.58 115.15 1iuy h ASN 44 Ca -0.05 0.03 0.03 0.00 1.87 0.00 0.00 56.30 58.19 1iuy h ASN 44 Cb 0.45 -0.02 -0.06 0.00 0.27 0.00 0.00 38.32 38.97 1iuy h ASN 44 CO 0.07 0.21 0.63 0.58 -0.37 0.00 0.00 177.43 178.56 1iuy h VAL 45 N 0.43 1.17 -0.38 2.57 2.07 -1.95 0.48 116.25 120.64 1iuy h VAL 45 Ca 0.20 -0.42 -0.15 0.00 0.82 0.00 0.00 66.70 67.15 1iuy h VAL 45 Cb 0.13 -0.16 -0.01 0.00 -1.52 0.00 0.00 31.29 29.73 1iuy h VAL 45 CO -0.16 0.22 -0.35 0.25 0.02 0.00 0.00 177.57 177.55 1iuy h LEU 46 N 1.23 0.92 -0.06 2.57 5.85 -0.70 -2.08 115.31 123.05 1iuy h LEU 46 Ca 0.38 -0.41 -0.03 0.00 0.84 0.00 0.00 57.88 58.67 1iuy h LEU 46 Cb -0.01 -0.26 -0.00 0.00 0.37 0.00 0.00 40.66 40.76 1iuy h LEU 46 CO -0.12 1.18 -0.09 0.58 -0.34 0.00 0.00 178.44 179.65 1iuy h VAL 47 N 0.72 1.41 -0.35 1.05 2.07 -0.24 -1.80 116.25 119.12 1iuy h VAL 47 Ca 0.07 -1.36 0.02 0.00 0.82 0.00 0.00 66.70 66.25 1iuy h VAL 47 Cb 0.93 2.18 -0.02 0.00 -1.52 0.00 0.00 31.29 32.86 1iuy h VAL 47 CO 0.09 0.37 0.23 0.00 0.02 0.00 0.00 177.57 178.28 1iuy h ALA 48 N 0.50 1.85 0.09 1.67 0.00 -0.10 0.41 119.26 123.67 1iuy h ALA 48 Ca 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 1iuy h ALA 48 Cb 0.65 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.33 1iuy h ALA 48 CO 0.02 0.11 -0.04 0.93 0.00 0.00 0.00 179.25 180.27 1iuy h GLU 49 N 0.38 -0.11 -0.64 0.00 4.39 -1.34 -2.63 114.58 114.63 1iuy h GLU 49 Ca 0.14 0.01 -0.06 0.00 0.34 0.00 0.00 59.36 59.78 1iuy h GLU 49 Cb 0.08 0.03 -0.03 0.00 -0.10 0.00 0.00 28.75 28.73 1iuy h GLU 49 CO -0.03 0.43 0.16 0.28 -1.16 0.00 0.00 179.01 178.69 1iuy h VAL 50 N -0.82 1.26 0.00 3.13 2.07 -1.10 0.24 116.25 121.02 1iuy h VAL 50 Ca -0.01 -0.92 -0.04 0.00 0.82 0.00 0.00 66.70 66.55 1iuy h VAL 50 Cb 0.59 0.62 -0.01 0.00 -1.52 0.00 0.00 31.29 30.98 1iuy h VAL 50 CO 0.02 0.35 -0.19 0.74 0.02 0.00 0.00 177.57 178.51 1iuy h THR 51 N 0.95 1.05 0.00 2.57 2.02 -0.29 -1.83 112.91 117.38 1iuy h THR 51 Ca 0.20 -0.66 -0.16 0.00 0.77 0.00 0.00 66.41 66.56 1iuy h THR 51 Cb 0.35 1.37 -0.03 0.00 -1.74 0.00 0.00 68.15 68.10 1iuy h THR 51 CO 0.00 0.18 -1.42 0.00 0.37 0.00 0.00 175.52 174.65 1iuy n GLN 52 N -4.20 0.62 0.23 6.66 6.02 -0.97 -3.95 117.38 121.80 1iuy n GLN 52 Ca -0.02 0.20 0.13 0.00 -0.01 0.00 0.00 57.00 57.30 1iuy n GLN 52 Cb 0.26 -1.80 0.29 0.00 1.02 0.00 0.00 30.24 30.01 1iuy n GLN 52 CO 0.00 0.00 0.00 1.96 -1.01 0.00 0.00 177.06 178.01 1iuy h GLN 53 N 0.00 0.00 -1.65 -1.09 4.20 -0.10 -3.30 115.11 113.17 1iuy h GLN 53 Ca -0.16 0.00 -0.63 0.00 0.06 0.00 0.00 58.65 57.93 1iuy h GLN 53 Cb 1.55 0.00 -0.39 0.00 0.30 0.00 0.00 27.48 28.94 1iuy h GLN 53 CO 0.04 0.01 -0.37 1.28 -0.67 0.00 0.00 178.83 179.13 1iuy n LEU 54 N -3.10 5.27 -0.04 1.46 4.77 -0.73 -4.64 117.00 119.99 1iuy n LEU 54 Ca 0.03 -5.17 -0.02 0.00 -0.03 0.00 0.00 56.01 50.83 1iuy n LEU 54 Cb 0.48 -0.59 -0.10 0.00 -2.33 0.00 0.00 43.42 40.89 1iuy n LEU 54 CO 0.33 2.15 -0.81 0.29 -1.33 0.00 0.00 177.39 178.01 1iuy n LYS 55 N -0.48 1.44 -0.05 3.23 5.02 -1.24 -4.02 118.16 122.06 1iuy n LYS 55 Ca 0.42 -0.05 0.12 0.00 -2.02 0.00 0.00 58.31 56.78 1iuy n LYS 55 Cb 0.56 -1.31 0.53 0.00 -0.02 0.00 0.00 35.03 34.79 1iuy n LYS 55 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1iuy h ALA 56 N 0.81 2.05 -0.32 7.82 0.00 -1.85 -3.32 119.26 124.46 1iuy h ALA 56 Ca -0.21 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.68 1iuy h ALA 56 Cb 1.35 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 19.07 1iuy h ALA 56 CO 0.01 -0.18 0.00 0.54 0.00 0.00 0.00 179.25 179.62 1iuy n ARG 57 N -4.46 0.00 -4.26 0.00 1.74 -1.26 -5.08 116.66 103.33 1iuy n ARG 57 Ca 0.09 0.13 -0.24 0.00 -0.77 0.00 0.00 57.85 57.06 1iuy n ARG 57 Cb 0.37 -0.59 -0.07 0.00 -1.02 0.00 0.00 32.46 31.15 1iuy n ARG 57 CO 0.00 0.00 0.00 1.97 -1.52 0.00 0.00 177.63 178.08 1iuy n PHE 58 N -2.23 0.11 -3.52 -1.55 -1.74 -1.25 -5.10 117.46 102.17 1iuy n PHE 58 Ca 0.00 -2.47 -0.40 0.00 -0.56 0.00 0.00 57.45 54.01 1iuy n PHE 58 Cb 0.00 0.00 -0.05 0.00 1.52 0.00 0.00 39.48 40.95 1iuy n PHE 58 CO 0.00 0.00 0.00 -0.51 -0.56 0.00 0.00 176.76 175.69 1iuy s LEU 59 N 0.00 5.92 0.54 5.98 1.02 -1.26 -3.66 118.68 127.22 1iuy s LEU 59 Ca 0.20 -3.29 -0.19 0.00 0.02 0.00 0.00 54.13 50.86 1iuy s LEU 59 Cb 0.01 -2.03 -0.06 0.00 0.02 0.00 0.00 46.19 44.13 1iuy s LEU 59 CO 0.14 -0.33 1.13 -2.16 0.02 0.00 0.00 176.35 175.15 1iuy s PRO 60 N -0.74 3.37 0.05 1.29 0.04 -1.26 -5.06 135.00 132.70 1iuy s PRO 60 Ca 0.24 1.60 0.06 0.00 0.04 0.00 0.00 61.00 62.94 1iuy s PRO 60 Cb -0.11 -2.01 -0.03 0.00 0.04 0.00 0.00 34.50 32.38 1iuy s PRO 60 CO -0.09 -0.83 -0.14 0.45 0.04 0.00 0.00 177.00 176.43 1iuy s SER 61 N -1.78 4.07 0.58 6.66 0.15 -1.26 -4.89 113.70 117.22 1iuy s SER 61 Ca 0.73 -0.37 0.29 0.00 0.70 0.00 0.00 55.95 57.30 1iuy s SER 61 Cb -0.24 -0.74 1.45 0.00 -1.71 0.00 0.00 66.02 64.79 1iuy s SER 61 CO 0.27 0.25 1.87 -0.65 1.20 0.00 0.00 173.24 176.17 1iuy h PRO 62 N 4.35 0.00 -0.17 5.44 0.11 -1.97 -2.91 132.00 136.86 1iuy h PRO 62 Ca -0.48 0.00 0.02 0.00 0.11 0.00 0.00 66.00 65.65 1iuy h PRO 62 Cb 1.16 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.24 1iuy h PRO 62 CO 0.49 0.00 -0.20 0.28 -0.21 0.00 0.00 178.00 178.36 1iuy h VAL 63 N 0.00 0.00 -0.14 3.15 2.07 -1.99 0.87 116.25 120.21 1iuy h VAL 63 Ca 0.27 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.80 1iuy h VAL 63 Cb 1.37 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 31.13 1iuy h VAL 63 CO -0.00 0.00 0.09 -0.37 0.02 0.00 0.00 177.57 177.31 1iuy h VAL 64 N -0.13 1.03 -0.13 2.57 -1.51 -1.95 -2.30 116.25 113.82 1iuy h VAL 64 Ca 0.03 -0.06 -0.02 0.00 -1.23 0.00 0.00 66.70 65.42 1iuy h VAL 64 Cb 0.21 0.84 -0.00 0.00 -2.13 0.00 0.00 31.29 30.20 1iuy h VAL 64 CO -0.23 0.03 0.01 0.40 -1.23 0.00 0.00 177.57 176.56 1iuy h ILE 65 N 0.17 1.23 -0.85 7.19 2.04 -1.01 0.22 117.51 126.50 1iuy h ILE 65 Ca 0.05 -0.76 0.02 0.00 1.00 0.00 0.00 64.86 65.18 1iuy h ILE 65 Cb -0.00 1.48 -0.05 0.00 -0.74 0.00 0.00 36.82 37.51 1iuy h ILE 65 CO -0.01 0.22 0.56 0.11 0.00 0.00 0.00 178.15 179.03 1iuy h LYS 66 N -0.02 1.07 -0.08 2.37 1.57 0.12 -0.04 116.57 121.57 1iuy h LYS 66 Ca 0.04 -0.06 -0.20 0.00 -1.87 0.00 0.00 60.65 58.55 1iuy h LYS 66 Cb 0.33 -0.24 0.01 0.00 0.08 0.00 0.00 32.23 32.41 1iuy h LYS 66 CO 0.00 0.71 -0.73 -0.22 -0.57 0.00 0.00 179.45 178.64 1iuy h LYS 67 N 1.10 0.63 -0.43 3.15 3.64 -1.30 -2.35 116.57 121.01 1iuy h LYS 67 Ca 0.32 -0.58 0.00 0.00 -1.27 0.00 0.00 60.65 59.13 1iuy h LYS 67 Cb -0.05 0.14 -0.02 0.00 -0.41 0.00 0.00 32.23 31.89 1iuy h LYS 67 CO -0.08 1.19 0.27 0.00 -2.27 0.00 0.00 179.45 178.56 1iuy h ARG 68 N 0.28 0.57 -0.34 1.90 -0.00 -0.12 -2.46 114.38 114.21 1iuy h ARG 68 Ca -0.07 -0.04 -0.09 0.00 -0.50 0.00 0.00 59.98 59.28 1iuy h ARG 68 Cb 1.39 -0.12 -0.02 0.00 0.00 0.00 0.00 29.97 31.22 1iuy h ARG 68 CO 0.15 0.40 -0.16 0.82 0.00 0.00 0.00 179.97 181.17 1iuy h ILE 69 N 0.57 1.25 -0.30 2.04 2.04 -1.07 -2.49 117.51 119.54 1iuy h ILE 69 Ca 0.15 -1.17 0.06 0.00 1.00 0.00 0.00 64.86 64.90 1iuy h ILE 69 Cb -0.03 1.17 -0.01 0.00 -0.74 0.00 0.00 36.82 37.21 1iuy h ILE 69 CO -0.03 0.39 0.21 -0.08 0.00 0.00 0.00 178.15 178.63 1iuy h GLU 70 N 0.55 0.15 0.13 2.37 4.57 -0.96 -1.51 114.58 119.88 1iuy h GLU 70 Ca 0.09 -0.01 -0.28 0.00 -1.18 0.00 0.00 59.36 57.98 1iuy h GLU 70 Cb 0.60 -0.03 0.00 0.00 -0.16 0.00 0.00 28.75 29.16 1iuy h GLU 70 CO 0.04 0.10 -1.27 0.78 -1.18 0.00 0.00 179.01 177.47 1iuy h GLY 71 N 0.15 0.31 0.98 1.92 0.00 -1.17 -3.27 103.07 101.99 1iuy h GLY 71 Ca 0.14 -0.79 -0.01 0.00 0.00 0.00 0.00 47.33 46.67 1iuy h GLY 71 CO -0.02 0.70 0.26 1.41 0.00 0.00 0.00 176.54 178.89 1iuy h LEU 72 N 0.07 0.55 -0.95 3.11 3.38 -1.02 -0.14 115.31 120.32 1iuy h LEU 72 Ca -0.15 -0.07 0.07 0.00 0.09 0.00 0.00 57.88 57.83 1iuy h LEU 72 Cb 1.98 -0.14 -0.07 0.00 0.09 0.00 0.00 40.66 42.52 1iuy h LEU 72 CO 0.20 0.46 0.60 0.40 0.09 0.00 0.00 178.44 180.19 1iuy h ILE 73 N 0.60 1.04 0.00 1.22 2.04 -1.51 0.31 117.51 121.19 1iuy h ILE 73 Ca 0.16 -0.36 -0.03 0.00 1.00 0.00 0.00 64.86 65.63 1iuy h ILE 73 Cb 0.02 -0.12 -0.00 0.00 -0.74 0.00 0.00 36.82 35.98 1iuy h ILE 73 CO -0.03 0.19 -0.12 -0.08 0.00 0.00 0.00 178.15 178.11 1iuy h GLU 74 N 1.06 0.00 -0.65 2.37 4.22 -1.50 -2.98 114.58 117.11 1iuy h GLU 74 Ca 0.42 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.86 1iuy h GLU 74 Cb 0.23 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.48 1iuy h GLU 74 CO -0.19 0.12 0.00 0.54 -2.18 0.00 0.00 179.01 177.30 1iuy n ARG 75 N -3.18 3.07 -2.21 1.92 1.74 0.01 -4.88 116.66 113.12 1iuy n ARG 75 Ca 0.02 -1.93 -0.17 0.00 -0.77 0.00 0.00 57.85 55.01 1iuy n ARG 75 Cb 0.48 -1.80 -0.02 0.00 -1.02 0.00 0.00 32.46 30.10 1iuy n ARG 75 CO 0.00 0.00 0.00 -1.91 -1.52 0.00 0.00 177.63 174.20 1iuy n GLU 76 N 0.56 -1.30 -0.10 5.56 4.07 -0.95 -4.91 120.64 123.56 1iuy n GLU 76 Ca 0.17 0.84 -0.15 0.00 -0.06 0.00 0.00 57.16 57.96 1iuy n GLU 76 Cb 0.72 -5.23 -0.05 0.00 -0.06 0.00 0.00 31.44 26.81 1iuy n GLU 76 CO 0.00 0.00 0.00 0.66 -0.06 0.00 0.00 177.13 177.73 1iuy n TYR 77 N -3.83 0.21 -4.29 4.31 4.01 0.87 -4.12 117.16 114.32 1iuy n TYR 77 Ca -0.19 0.09 -0.30 0.00 -0.16 0.00 0.00 57.90 57.34 1iuy n TYR 77 Cb 0.64 -0.71 -0.03 0.00 -0.31 0.00 0.00 39.34 38.93 1iuy n TYR 77 CO 0.00 0.00 0.00 -0.51 -0.46 0.00 0.00 176.86 175.89 1iuy s LEU 78 N -7.85 2.43 0.29 7.72 1.43 -1.15 -1.65 118.68 119.90 1iuy s LEU 78 Ca -0.29 -1.48 -0.20 0.00 -1.03 0.00 0.00 54.13 51.13 1iuy s LEU 78 Cb 0.07 -0.93 0.03 0.00 0.03 0.00 0.00 46.19 45.39 1iuy s LEU 78 CO 0.43 -1.07 0.77 0.00 0.23 0.00 0.00 176.35 176.71 1iuy s ALA 79 N -2.85 -1.16 0.14 4.21 0.00 -0.04 -4.17 121.76 117.89 1iuy s ALA 79 Ca 0.19 -0.37 0.11 0.00 0.00 0.00 0.00 51.96 51.88 1iuy s ALA 79 Cb -0.01 0.78 -0.04 0.00 0.00 0.00 0.00 23.12 23.85 1iuy s ALA 79 CO 0.12 -1.03 -0.26 1.03 0.00 0.00 0.00 175.76 175.62 1iuy s ARG 80 N -3.41 1.40 0.54 0.00 0.52 -1.26 0.38 118.95 117.12 1iuy s ARG 80 Ca 0.13 -1.38 -0.17 0.00 -0.52 0.00 0.00 55.73 53.79 1iuy s ARG 80 Cb -0.05 -1.84 -0.06 0.00 0.52 0.00 0.00 34.95 33.51 1iuy s ARG 80 CO 0.08 0.43 1.02 0.95 0.02 0.00 0.00 175.30 177.80 1iuy s THR 81 N -1.21 4.09 0.32 0.02 -4.23 -1.02 -4.87 115.64 108.74 1iuy s THR 81 Ca 0.15 1.05 0.09 0.00 -1.18 0.00 0.00 61.69 61.80 1iuy s THR 81 Cb -0.09 -3.52 0.05 0.00 1.34 0.00 0.00 72.50 70.27 1iuy s THR 81 CO 0.07 -0.53 1.73 1.55 -0.54 0.00 0.00 174.62 176.90 1iuy h PRO 82 N 0.83 0.13 0.22 3.99 0.13 -2.00 -3.32 132.00 131.97 1iuy h PRO 82 Ca -0.47 -0.06 -0.01 0.00 -0.87 0.00 0.00 66.00 64.59 1iuy h PRO 82 Cb 1.21 -0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 1iuy h PRO 82 CO 0.59 0.53 -0.11 1.49 -0.23 0.00 0.00 178.00 180.28 1iuy h GLU 83 N 0.11 -0.28 -6.57 0.86 4.57 -1.99 -3.46 114.58 107.81 1iuy h GLU 83 Ca 0.01 0.02 -0.64 0.00 -1.18 0.00 0.00 59.36 57.56 1iuy h GLU 83 Cb 0.80 0.06 -0.19 0.00 -0.16 0.00 0.00 28.75 29.26 1iuy h GLU 83 CO 0.06 -0.19 -0.83 -0.51 -1.18 0.00 0.00 179.01 176.37 1iuy s ASP 84 N -3.06 3.32 0.02 1.04 1.01 -1.25 -5.04 116.67 112.71 1iuy s ASP 84 Ca -0.04 -0.85 0.06 0.00 0.71 0.00 0.00 52.55 52.43 1iuy s ASP 84 Cb 0.00 -0.24 -0.24 0.00 1.01 0.00 0.00 42.92 43.46 1iuy s ASP 84 CO 0.13 0.11 0.90 0.03 0.21 0.00 0.00 175.17 176.55 1iuy h ARG 85 N 3.32 0.07 -0.10 8.23 3.08 -1.90 -3.26 114.38 123.82 1iuy h ARG 85 Ca -0.47 -0.12 0.03 0.00 0.07 0.00 0.00 59.98 59.49 1iuy h ARG 85 Cb 1.20 0.04 -0.00 0.00 0.08 0.00 0.00 29.97 31.29 1iuy h ARG 85 CO 0.47 0.83 0.09 0.87 -1.07 0.00 0.00 179.97 181.16 1iuy h LYS 86 N 0.02 0.00 -6.47 0.04 1.57 -1.96 -3.42 116.57 106.35 1iuy h LYS 86 Ca -0.19 0.00 -0.53 0.00 -1.87 0.00 0.00 60.65 58.06 1iuy h LYS 86 Cb 1.94 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 34.22 1iuy h LYS 86 CO 0.12 0.00 0.24 0.08 -0.57 0.00 0.00 179.45 179.32 1iuy s VAL 87 N -4.82 4.51 0.39 0.50 1.01 -1.25 -0.55 120.40 120.19 1iuy s VAL 87 Ca -0.05 1.82 0.08 0.00 0.00 0.00 0.00 61.98 63.83 1iuy s VAL 87 Cb 0.16 -4.20 -0.06 0.00 0.00 0.00 0.00 36.38 32.28 1iuy s VAL 87 CO 0.61 0.40 0.09 -0.31 0.00 0.00 0.00 175.10 175.89 1iuy s TYR 88 N -0.41 2.57 -0.19 5.22 2.02 -0.53 -2.43 117.35 123.60 1iuy s TYR 88 Ca 0.41 -0.55 -0.11 0.00 -0.37 0.00 0.00 57.07 56.45 1iuy s TYR 88 Cb -0.22 -1.77 0.06 0.00 -0.40 0.00 0.00 41.96 39.63 1iuy s TYR 88 CO 0.27 0.33 0.46 0.95 -1.57 0.00 0.00 175.55 175.99 1iuy s THR 89 N -2.59 -0.02 0.15 -0.71 -4.23 0.16 -2.89 115.64 105.51 1iuy s THR 89 Ca 0.38 0.08 -0.31 0.00 -1.18 0.00 0.00 61.69 60.65 1iuy s THR 89 Cb 0.04 -0.68 -0.09 0.00 1.34 0.00 0.00 72.50 73.10 1iuy s THR 89 CO 0.21 0.03 1.49 -0.47 -0.54 0.00 0.00 174.62 175.34 1iuy s TYR 90 N 1.44 3.13 -0.05 3.99 5.04 0.13 -0.86 117.35 130.15 1iuy s TYR 90 Ca -0.10 0.78 0.25 0.00 -2.44 0.00 0.00 57.07 55.56 1iuy s TYR 90 Cb -0.08 -3.83 0.45 0.00 0.35 0.00 0.00 41.96 38.85 1iuy s TYR 90 CO -0.14 -2.99 1.16 1.33 -1.34 0.00 0.00 175.55 173.57 1iuy n VAL 91 N 3.82 0.26 0.80 3.14 0.24 -0.66 -4.91 118.33 121.01 1iuy n VAL 91 Ca 0.12 -1.39 0.10 0.00 -2.04 0.00 0.00 64.34 61.13 1iuy n VAL 91 Cb 0.40 1.06 0.08 0.00 -1.47 0.00 0.00 33.84 33.91 1iuy n VAL 91 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69