#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 1.59 -0.16 -5.12 0.00 -1.26 -5.12 121.76 111.69 1iuy s ALA 2 Ca 0.00 -1.06 -0.14 0.00 0.00 0.00 0.00 51.96 50.77 1iuy s ALA 2 Cb 0.00 -1.29 -0.05 0.00 0.00 0.00 0.00 23.12 21.78 1iuy s ALA 2 CO 0.00 -1.10 0.29 0.00 0.00 0.00 0.00 175.76 174.95 1iuy s ALA 3 N 1.58 3.59 -0.69 0.00 0.00 -1.26 -5.04 121.76 119.94 1iuy s ALA 3 Ca -0.03 -0.46 -0.18 0.00 0.00 0.00 0.00 51.96 51.29 1iuy s ALA 3 Cb -0.18 -2.39 0.13 0.00 0.00 0.00 0.00 23.12 20.68 1iuy s ALA 3 CO -0.07 0.09 0.79 0.15 0.00 0.00 0.00 175.76 176.72 1iuy s LYS 4 N 0.48 3.23 0.33 0.00 -0.14 -1.26 -4.88 119.74 117.50 1iuy s LYS 4 Ca 0.16 -1.57 0.09 0.00 -1.36 0.00 0.00 55.97 53.29 1iuy s LYS 4 Cb -0.13 -4.41 0.58 0.00 -1.68 0.00 0.00 37.83 32.19 1iuy s LYS 4 CO 0.04 -1.55 1.76 -0.56 -0.76 0.00 0.00 175.35 174.28 1iuy h GLN 5 N 8.91 0.16 0.00 1.68 3.07 -2.07 -3.45 115.11 123.40 1iuy h GLN 5 Ca -0.15 -0.06 0.00 0.00 0.09 0.00 0.00 58.65 58.52 1iuy h GLN 5 Cb 1.07 -0.01 0.00 0.00 0.08 0.00 0.00 27.48 28.62 1iuy h GLN 5 CO 1.05 0.51 0.00 0.41 0.09 0.00 0.00 178.83 180.89 1iuy n GLY 6 N -0.35 1.96 1.87 0.06 0.00 -1.26 -5.11 105.19 102.36 1iuy n GLY 6 Ca -0.01 -0.31 0.00 0.00 0.00 0.00 0.00 46.02 45.70 1iuy n GLY 6 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1iuy n GLU 7 N 0.00 0.00 0.00 1.61 2.13 -1.26 -5.06 120.64 118.06 1iuy n GLU 7 Ca 0.00 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.82 1iuy n GLU 7 Cb 0.00 -0.02 0.00 0.00 0.27 0.00 0.00 31.44 31.69 1iuy n GLU 7 CO 0.00 0.00 0.00 0.43 -0.41 0.00 0.00 177.13 177.15 1iuy n SER 8 N -2.43 0.00 -4.14 4.31 7.64 -1.26 -4.62 113.62 113.12 1iuy n SER 8 Ca 0.00 0.00 -0.09 0.00 1.01 0.00 0.00 58.87 59.79 1iuy n SER 8 Cb 0.00 0.00 -0.10 0.00 -1.01 0.00 0.00 64.21 63.10 1iuy n SER 8 CO 0.00 0.00 0.00 -1.81 -3.01 0.00 0.00 175.04 170.22 1iuy s ASP 9 N -3.73 0.43 1.22 6.43 1.01 -1.26 -5.17 116.67 115.61 1iuy s ASP 9 Ca 0.00 -1.14 -0.20 0.00 0.71 0.00 0.00 52.55 51.92 1iuy s ASP 9 Cb 0.00 0.25 0.29 0.00 1.01 0.00 0.00 42.92 44.47 1iuy s ASP 9 CO 0.00 -0.67 1.09 -0.81 0.21 0.00 0.00 175.17 174.98 1iuy n PRO 10 N -0.04 -2.95 -4.64 8.23 -0.04 -1.26 -5.09 135.00 129.21 1iuy n PRO 10 Ca -0.08 -1.73 -0.29 0.00 -0.04 0.00 0.00 63.50 61.36 1iuy n PRO 10 Cb 0.63 -1.58 -0.10 0.00 -0.04 0.00 0.00 33.50 32.41 1iuy n PRO 10 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 1iuy s GLU 11 N -5.46 1.99 -0.75 0.54 8.01 -1.26 -5.10 118.70 116.67 1iuy s GLU 11 Ca 0.70 -2.17 -0.05 0.00 0.01 0.00 0.00 54.97 53.46 1iuy s GLU 11 Cb -0.06 -1.51 0.19 0.00 -4.31 0.00 0.00 34.13 28.44 1iuy s GLU 11 CO 0.53 -0.15 0.62 -0.98 0.01 0.00 0.00 175.26 175.29 1iuy s ARG 12 N -3.77 3.03 -1.10 1.61 1.70 -1.26 -4.99 118.95 114.17 1iuy s ARG 12 Ca 0.28 -2.71 -0.08 0.00 -0.47 0.00 0.00 55.73 52.74 1iuy s ARG 12 Cb 0.08 -3.97 0.28 0.00 -0.57 0.00 0.00 34.95 30.76 1iuy s ARG 12 CO 0.14 -1.22 1.11 1.17 -1.08 0.00 0.00 175.30 175.42 1iuy n LYS 13 N 3.30 3.53 -1.83 3.89 4.81 -1.26 -5.01 118.16 125.59 1iuy n LYS 13 Ca 0.13 -4.47 -0.40 0.00 -0.87 0.00 0.00 58.31 52.70 1iuy n LYS 13 Cb 0.40 -2.54 -0.03 0.00 0.02 0.00 0.00 35.03 32.88 1iuy n LYS 13 CO 0.00 0.00 0.00 -2.00 1.17 0.00 0.00 177.40 176.57 1iuy s GLU 14 N -1.38 2.78 0.04 1.64 2.12 -1.26 -4.58 118.70 118.06 1iuy s GLU 14 Ca 0.31 1.29 0.00 0.00 0.36 0.00 0.00 54.97 56.93 1iuy s GLU 14 Cb -0.09 -4.38 0.00 0.00 0.26 0.00 0.00 34.13 29.92 1iuy s GLU 14 CO -0.07 -2.51 0.00 2.41 -0.54 0.00 0.00 175.26 174.54 1iuy n THR 15 N 7.56 0.02 -1.74 -1.70 -1.04 -1.26 -5.08 114.28 111.05 1iuy n THR 15 Ca 0.27 0.01 -0.42 0.00 -2.04 0.00 0.00 64.05 61.87 1iuy n THR 15 Cb 0.50 -0.63 -0.03 0.00 -1.82 0.00 0.00 70.33 68.36 1iuy n THR 15 CO 0.00 0.00 0.00 -0.60 -0.64 0.00 0.00 175.07 173.83 1iuy s ARG 16 N -2.00 4.12 0.09 -2.82 3.52 -1.26 -4.84 118.95 115.76 1iuy s ARG 16 Ca 0.00 2.60 0.00 0.00 -0.13 0.00 0.00 55.73 58.20 1iuy s ARG 16 Cb 0.00 -3.06 0.00 0.00 -1.56 0.00 0.00 34.95 30.33 1iuy s ARG 16 CO 0.00 -0.73 0.00 1.04 -0.81 0.00 0.00 175.30 174.80 1iuy n GLN 17 N 3.55 0.00 -2.15 5.12 6.02 -1.26 -5.03 117.38 123.63 1iuy n GLN 17 Ca 0.14 0.00 -0.41 0.00 -0.01 0.00 0.00 57.00 56.72 1iuy n GLN 17 Cb 0.36 -0.06 -0.03 0.00 1.02 0.00 0.00 30.24 31.53 1iuy n GLN 17 CO 0.00 0.00 0.00 0.21 -1.01 0.00 0.00 177.06 176.26 1iuy s LYS 18 N -2.00 3.18 0.13 -1.09 2.47 -1.26 -4.71 119.74 116.46 1iuy s LYS 18 Ca 0.00 0.93 0.00 0.00 -1.56 0.00 0.00 55.97 55.34 1iuy s LYS 18 Cb 0.00 -4.20 0.00 0.00 -1.46 0.00 0.00 37.83 32.17 1iuy s LYS 18 CO 0.00 -2.05 0.00 0.28 0.16 0.00 0.00 175.35 173.74 1iuy n VAL 19 N 7.19 0.52 -1.45 4.02 0.31 -1.26 -5.15 118.33 122.51 1iuy n VAL 19 Ca 0.19 0.17 0.19 0.00 -0.01 0.00 0.00 64.34 64.89 1iuy n VAL 19 Cb 0.49 -1.14 -0.06 0.00 -0.91 0.00 0.00 33.84 32.22 1iuy n VAL 19 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 1iuy n ASP 20 N -3.29 -8.65 -2.57 4.52 -0.08 -1.26 -5.03 116.55 100.19 1iuy n ASP 20 Ca 0.00 0.76 -0.12 0.00 -1.51 0.00 0.00 54.79 53.92 1iuy n ASP 20 Cb 0.09 -4.51 -0.03 0.00 2.34 0.00 0.00 41.12 39.01 1iuy n ASP 20 CO 0.00 0.00 0.00 0.47 0.12 0.00 0.00 177.20 177.79 1iuy n ASP 21 N -4.28 -0.89 -3.99 1.67 8.00 -1.26 -5.16 116.55 110.64 1iuy n ASP 21 Ca -0.01 -2.50 -0.28 0.00 0.71 0.00 0.00 54.79 52.70 1iuy n ASP 21 Cb 0.67 1.74 -0.17 0.00 -0.02 0.00 0.00 41.12 43.34 1iuy n ASP 21 CO 0.00 0.00 0.00 1.51 -0.39 0.00 0.00 177.20 178.32 1iuy s ASP 22 N -2.68 2.42 -0.14 -2.24 1.47 -1.26 -5.01 116.67 109.23 1iuy s ASP 22 Ca 0.24 -0.40 -0.11 0.00 1.18 0.00 0.00 52.55 53.46 1iuy s ASP 22 Cb -0.00 -1.03 -0.06 0.00 -0.34 0.00 0.00 42.92 41.49 1iuy s ASP 22 CO 0.17 -0.06 -0.24 0.54 0.68 0.00 0.00 175.17 176.27 1iuy n ARG 23 N 4.67 0.37 -0.88 2.11 1.74 -1.26 -4.70 116.66 118.72 1iuy n ARG 23 Ca -0.16 0.16 -0.08 0.00 -0.77 0.00 0.00 57.85 57.00 1iuy n ARG 23 Cb 0.50 -1.14 0.21 0.00 -1.02 0.00 0.00 32.46 31.01 1iuy n ARG 23 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 1iuy n LYS 24 N -3.98 2.10 -0.04 5.56 5.02 -1.26 -4.43 118.16 121.13 1iuy n LYS 24 Ca -0.23 -3.12 -0.03 0.00 -2.02 0.00 0.00 58.31 52.91 1iuy n LYS 24 Cb 0.56 -1.92 -0.07 0.00 -0.02 0.00 0.00 35.03 33.58 1iuy n LYS 24 CO 0.00 0.00 0.00 1.58 -0.52 0.00 0.00 177.40 178.46 1iuy n HIS 25 N -1.04 0.00 -0.28 2.13 -0.00 -1.26 -4.36 115.22 110.41 1iuy n HIS 25 Ca 0.38 0.00 0.05 0.00 0.46 0.00 0.00 57.72 58.62 1iuy n HIS 25 Cb 1.18 -0.39 0.27 0.00 -0.12 0.00 0.00 29.99 30.92 1iuy n HIS 25 CO 0.00 0.00 0.00 0.93 0.46 0.00 0.00 176.34 177.73 1iuy h GLU 26 N 0.00 0.93 0.02 1.57 5.08 -1.84 0.14 114.58 120.47 1iuy h GLU 26 Ca -0.19 -0.06 -0.21 0.00 -1.00 0.00 0.00 59.36 57.90 1iuy h GLU 26 Cb 1.33 -0.21 -0.01 0.00 0.50 0.00 0.00 28.75 30.36 1iuy h GLU 26 CO 0.01 0.61 -0.93 0.82 -1.00 0.00 0.00 179.01 178.52 1iuy h ILE 27 N 0.96 1.51 -0.04 3.13 2.04 -1.87 -2.72 117.51 120.51 1iuy h ILE 27 Ca 0.39 -2.73 -0.02 0.00 1.00 0.00 0.00 64.86 63.50 1iuy h ILE 27 Cb 0.27 2.55 -0.00 0.00 -0.74 0.00 0.00 36.82 38.90 1iuy h ILE 27 CO -0.15 0.80 -0.04 -0.08 0.00 0.00 0.00 178.15 178.68 1iuy h GLU 28 N 0.10 0.10 -0.18 2.37 4.81 -1.50 -2.75 114.58 117.53 1iuy h GLU 28 Ca -0.05 -0.05 -0.04 0.00 -0.13 0.00 0.00 59.36 59.09 1iuy h GLU 28 Cb 1.59 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.96 1iuy h GLU 28 CO 0.14 0.54 -0.05 0.00 -0.73 0.00 0.00 179.01 178.92 1iuy h ALA 29 N 0.55 1.59 -0.30 2.92 0.00 -0.86 -2.73 119.26 120.43 1iuy h ALA 29 Ca 0.01 -0.16 -0.02 0.00 0.00 0.00 0.00 54.91 54.74 1iuy h ALA 29 Cb 0.52 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 1iuy h ALA 29 CO 0.01 0.30 0.09 0.00 0.00 0.00 0.00 179.25 179.66 1iuy h ALA 30 N 1.69 0.39 -0.29 0.00 0.00 -1.42 -1.62 119.26 118.02 1iuy h ALA 30 Ca 0.06 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.82 1iuy h ALA 30 Cb 0.26 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 1iuy h ALA 30 CO 0.01 0.03 0.19 0.82 0.00 0.00 0.00 179.25 180.30 1iuy h ILE 31 N 0.33 1.07 0.00 0.00 2.04 -1.18 -0.20 117.51 119.57 1iuy h ILE 31 Ca 0.10 -0.13 -0.16 0.00 1.00 0.00 0.00 64.86 65.67 1iuy h ILE 31 Cb 0.25 0.65 -0.02 0.00 -0.74 0.00 0.00 36.82 36.95 1iuy h ILE 31 CO -0.00 0.07 -0.75 0.58 0.00 0.00 0.00 178.15 178.04 1iuy h VAL 32 N 0.39 1.47 0.06 1.67 2.07 -1.30 -2.08 116.25 118.53 1iuy h VAL 32 Ca 0.11 -2.64 -0.24 0.00 0.82 0.00 0.00 66.70 64.75 1iuy h VAL 32 Cb -0.04 2.45 -0.01 0.00 -1.52 0.00 0.00 31.29 32.18 1iuy h VAL 32 CO -0.02 0.74 -1.06 -0.09 0.02 0.00 0.00 177.57 177.15 1iuy h ARG 33 N 0.00 0.21 0.03 1.57 2.43 -0.27 -2.79 114.38 115.56 1iuy h ARG 33 Ca -0.01 -0.30 -0.14 0.00 -0.81 0.00 0.00 59.98 58.72 1iuy h ARG 33 Cb 1.39 0.10 0.01 0.00 -0.42 0.00 0.00 29.97 31.06 1iuy h ARG 33 CO 0.10 1.09 -0.56 0.82 -1.51 0.00 0.00 179.97 179.91 1iuy h ILE 34 N 0.08 1.48 0.00 1.20 2.04 -1.10 -3.27 117.51 117.95 1iuy h ILE 34 Ca -0.08 -2.16 -0.05 0.00 1.00 0.00 0.00 64.86 63.57 1iuy h ILE 34 Cb 1.76 2.79 -0.01 0.00 -0.74 0.00 0.00 36.82 40.62 1iuy h ILE 34 CO 0.17 0.62 -0.24 0.24 0.00 0.00 0.00 178.15 178.93 1iuy h MET 35 N -0.27 0.00 -0.20 2.37 2.86 -1.49 0.82 114.93 119.02 1iuy h MET 35 Ca -0.08 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.56 1iuy h MET 35 Cb 1.32 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.96 1iuy h MET 35 CO 0.11 0.24 0.10 -0.22 1.06 0.00 0.00 176.91 178.20 1iuy h LYS 36 N 0.00 0.28 0.00 1.72 3.64 -1.54 0.77 116.57 121.43 1iuy h LYS 36 Ca -0.00 -0.02 -0.30 0.00 -1.27 0.00 0.00 60.65 59.06 1iuy h LYS 36 Cb 0.43 -0.06 -0.05 0.00 -0.41 0.00 0.00 32.23 32.14 1iuy h LYS 36 CO 0.03 0.21 -2.08 0.43 -2.27 0.00 0.00 179.45 175.78 1iuy n SER 37 N -4.47 2.13 0.17 4.20 7.64 -0.91 -4.55 113.62 117.83 1iuy n SER 37 Ca 0.00 0.03 0.03 0.00 1.01 0.00 0.00 58.87 59.94 1iuy n SER 37 Cb 0.10 -0.40 0.27 0.00 -1.01 0.00 0.00 64.21 63.17 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 -0.26 0.00 0.00 1.43 2.47 0.60 -3.46 114.38 115.15 1iuy h ARG 38 Ca -0.45 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.27 1iuy h ARG 38 Cb 1.57 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.89 1iuy h ARG 38 CO -0.15 0.46 0.00 1.63 0.56 0.00 0.00 179.97 182.46 1iuy n LYS 39 N -3.58 0.00 -3.65 0.04 4.01 0.27 -4.61 118.16 110.64 1iuy n LYS 39 Ca -0.00 0.00 -0.36 0.00 -0.51 0.00 0.00 58.31 57.43 1iuy n LYS 39 Cb 0.56 0.00 -0.09 0.00 -0.51 0.00 0.00 35.03 34.99 1iuy n LYS 39 CO 0.00 0.00 0.00 0.21 -1.11 0.00 0.00 177.40 176.50 1iuy s LYS 40 N 0.00 4.13 0.04 1.97 2.20 -1.26 -0.56 119.74 126.26 1iuy s LYS 40 Ca 0.00 -0.18 0.00 0.00 -0.36 0.00 0.00 55.97 55.43 1iuy s LYS 40 Cb 0.00 -3.49 -0.03 0.00 -1.51 0.00 0.00 37.83 32.80 1iuy s LYS 40 CO 0.00 0.14 -0.04 1.41 -0.36 0.00 0.00 175.35 176.50 1iuy s MET 41 N 0.82 0.48 0.78 4.03 1.75 -0.47 -5.00 119.30 121.69 1iuy s MET 41 Ca 0.09 -0.88 -0.08 0.00 -1.25 0.00 0.00 55.69 53.58 1iuy s MET 41 Cb -0.13 0.05 0.12 0.00 2.84 0.00 0.00 34.83 37.72 1iuy s MET 41 CO 0.03 -0.05 1.09 -1.14 -0.65 0.00 0.00 175.02 174.30 1iuy s GLN 42 N -2.42 1.60 0.07 4.11 0.74 -1.26 0.19 119.66 122.69 1iuy s GLN 42 Ca -0.06 -0.56 -0.17 0.00 0.05 0.00 0.00 55.36 54.62 1iuy s GLN 42 Cb -0.03 -2.13 -0.11 0.00 1.10 0.00 0.00 33.01 31.84 1iuy s GLN 42 CO -0.04 -1.63 1.38 1.25 -0.55 0.00 0.00 175.29 175.70 1iuy h HIS 43 N -0.87 0.68 0.08 1.67 -0.00 -1.44 -2.02 115.15 113.25 1iuy h HIS 43 Ca -0.42 -0.21 -0.26 0.00 -0.00 0.00 0.00 60.37 59.48 1iuy h HIS 43 Cb 1.28 -0.14 0.01 0.00 -0.00 0.00 0.00 27.41 28.56 1iuy h HIS 43 CO -0.25 0.91 -1.14 -0.97 -0.00 0.00 0.00 177.93 176.48 1iuy h ASN 44 N 0.25 0.59 -0.63 3.26 -0.00 -1.95 -2.92 115.58 114.19 1iuy h ASN 44 Ca 0.03 -0.55 -0.02 0.00 -0.00 0.00 0.00 56.30 55.77 1iuy h ASN 44 Cb 0.80 -0.19 -0.03 0.00 -0.00 0.00 0.00 38.32 38.91 1iuy h ASN 44 CO 0.06 1.38 0.32 0.58 -0.00 0.00 0.00 177.43 179.77 1iuy h VAL 45 N 0.19 1.21 -0.54 2.57 2.07 -1.95 0.20 116.25 119.99 1iuy h VAL 45 Ca -0.13 -0.57 -0.11 0.00 0.82 0.00 0.00 66.70 66.71 1iuy h VAL 45 Cb 1.81 0.44 -0.02 0.00 -1.52 0.00 0.00 31.29 32.00 1iuy h VAL 45 CO 0.20 0.24 -0.09 0.25 0.02 0.00 0.00 177.57 178.19 1iuy h LEU 46 N 0.86 1.01 -0.84 2.57 5.85 -1.43 -0.08 115.31 123.25 1iuy h LEU 46 Ca 0.22 -0.32 -0.11 0.00 0.84 0.00 0.00 57.88 58.50 1iuy h LEU 46 Cb 0.09 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 40.83 1iuy h LEU 46 CO -0.03 1.11 -0.53 0.58 -0.34 0.00 0.00 178.44 179.23 1iuy h VAL 47 N 0.90 1.26 0.03 1.05 2.07 -1.28 -2.49 116.25 117.79 1iuy h VAL 47 Ca 0.14 -1.90 -0.00 0.00 0.82 0.00 0.00 66.70 65.77 1iuy h VAL 47 Cb 0.65 2.06 0.00 0.00 -1.52 0.00 0.00 31.29 32.48 1iuy h VAL 47 CO 0.04 0.52 -0.01 0.00 0.02 0.00 0.00 177.57 178.14 1iuy h ALA 48 N 1.47 -0.04 0.15 1.67 0.00 -0.36 -2.76 119.26 119.39 1iuy h ALA 48 Ca -0.01 -0.34 0.01 0.00 0.00 0.00 0.00 54.91 54.57 1iuy h ALA 48 Cb 1.02 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.80 1iuy h ALA 48 CO 0.07 -0.07 -0.17 0.93 0.00 0.00 0.00 179.25 180.02 1iuy h GLU 49 N -0.94 -0.34 0.24 0.00 3.07 -1.09 0.32 114.58 115.84 1iuy h GLU 49 Ca -0.00 0.02 -0.00 0.00 -0.50 0.00 0.00 59.36 58.88 1iuy h GLU 49 Cb 0.69 0.08 -0.01 0.00 -0.84 0.00 0.00 28.75 28.66 1iuy h GLU 49 CO 0.01 -0.23 -0.19 0.28 -1.40 0.00 0.00 179.01 177.48 1iuy h VAL 50 N -0.35 0.58 -0.67 3.13 2.07 -1.61 0.90 116.25 120.31 1iuy h VAL 50 Ca 0.01 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.55 1iuy h VAL 50 Cb 0.34 0.58 -0.04 0.00 -1.52 0.00 0.00 31.29 30.66 1iuy h VAL 50 CO -0.06 0.00 0.43 0.74 0.02 0.00 0.00 177.57 178.70 1iuy h THR 51 N -0.44 1.13 0.00 2.57 2.02 -1.40 0.54 112.91 117.32 1iuy h THR 51 Ca -0.01 -0.29 -0.13 0.00 0.77 0.00 0.00 66.41 66.75 1iuy h THR 51 Cb 0.40 0.20 -0.02 0.00 -1.74 0.00 0.00 68.15 66.99 1iuy h THR 51 CO -0.02 0.16 -0.61 1.56 0.37 0.00 0.00 175.52 176.98 1iuy h GLN 52 N 0.86 0.00 0.14 6.66 1.08 -0.12 -2.87 115.11 120.86 1iuy h GLN 52 Ca 0.26 0.00 -0.29 0.00 -1.45 0.00 0.00 58.65 57.17 1iuy h GLN 52 Cb -0.04 0.00 0.01 0.00 -0.05 0.00 0.00 27.48 27.39 1iuy h GLN 52 CO -0.08 0.61 -1.32 1.96 -0.95 0.00 0.00 178.83 179.04 1iuy h GLN 53 N 0.00 0.31 -1.00 1.46 4.20 0.15 -3.32 115.11 116.90 1iuy h GLN 53 Ca -0.01 -0.52 -0.67 0.00 0.06 0.00 0.00 58.65 57.51 1iuy h GLN 53 Cb 1.13 0.20 -0.31 0.00 0.30 0.00 0.00 27.48 28.80 1iuy h GLN 53 CO 0.08 1.24 0.65 1.28 -0.67 0.00 0.00 178.83 181.41 1iuy n LEU 54 N -3.55 7.33 -1.67 1.46 4.77 0.18 -4.53 117.00 121.00 1iuy n LEU 54 Ca -0.11 -4.37 -0.13 0.00 -0.03 0.00 0.00 56.01 51.37 1iuy n LEU 54 Cb 1.04 -0.89 0.19 0.00 -2.33 0.00 0.00 43.42 41.43 1iuy n LEU 54 CO 0.54 1.57 0.97 0.29 -1.33 0.00 0.00 177.39 179.43 1iuy n LYS 55 N -0.88 2.08 0.00 3.23 5.02 -1.09 -4.03 118.16 122.49 1iuy n LYS 55 Ca 0.60 -3.11 0.00 0.00 -2.02 0.00 0.00 58.31 53.78 1iuy n LYS 55 Cb 0.69 -1.99 0.00 0.00 -0.02 0.00 0.00 35.03 33.71 1iuy n LYS 55 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1iuy n ALA 56 N -1.11 2.41 0.10 7.82 0.00 -1.26 -4.77 120.51 123.70 1iuy n ALA 56 Ca 0.45 0.00 -0.03 0.00 0.00 0.00 0.00 53.44 53.86 1iuy n ALA 56 Cb 1.33 0.37 0.17 0.00 0.00 0.00 0.00 19.45 21.33 1iuy n ALA 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1iuy h ARG 57 N 0.00 0.19 0.00 0.00 3.08 -1.91 -3.48 114.38 112.26 1iuy h ARG 57 Ca 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 59.98 59.94 1iuy h ARG 57 Cb 0.75 0.01 0.00 0.00 0.08 0.00 0.00 29.97 30.81 1iuy h ARG 57 CO 0.00 0.68 0.00 1.97 -1.07 0.00 0.00 179.97 181.55 1iuy n PHE 58 N -3.92 -0.52 -3.22 3.04 -1.74 -1.26 -5.11 117.46 104.74 1iuy n PHE 58 Ca -0.02 0.00 -0.45 0.00 -0.56 0.00 0.00 57.45 56.42 1iuy n PHE 58 Cb 0.56 0.00 -0.05 0.00 1.52 0.00 0.00 39.48 41.52 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 5.85 0.78 5.98 2.01 -1.26 -4.38 118.68 127.66 1iuy s LEU 59 Ca 0.00 -1.69 -0.11 0.00 0.01 0.00 0.00 54.13 52.34 1iuy s LEU 59 Cb 0.00 -2.25 0.06 0.00 0.01 0.00 0.00 46.19 44.01 1iuy s LEU 59 CO 0.00 -0.96 1.10 -2.16 1.01 0.00 0.00 176.35 175.34 1iuy s PRO 60 N 2.01 2.16 -0.22 1.29 0.04 -1.26 -5.07 135.00 133.95 1iuy s PRO 60 Ca 0.08 1.24 -0.08 0.00 0.04 0.00 0.00 61.00 62.28 1iuy s PRO 60 Cb -0.26 -1.88 0.10 0.00 0.04 0.00 0.00 34.50 32.50 1iuy s PRO 60 CO 0.03 -1.73 0.47 -1.54 0.04 0.00 0.00 177.00 174.28 1iuy s SER 61 N -3.21 -0.48 0.57 6.66 1.04 -1.26 -5.03 113.70 111.98 1iuy s SER 61 Ca 0.63 1.12 0.30 0.00 0.48 0.00 0.00 55.95 58.48 1iuy s SER 61 Cb -0.18 1.49 1.45 0.00 0.10 0.00 0.00 66.02 68.88 1iuy s SER 61 CO 0.55 -0.23 1.85 -0.65 0.98 0.00 0.00 173.24 175.75 1iuy h PRO 62 N 8.00 0.00 -0.28 4.02 0.11 -1.98 -2.32 132.00 139.55 1iuy h PRO 62 Ca -0.19 0.00 0.05 0.00 0.11 0.00 0.00 66.00 65.98 1iuy h PRO 62 Cb 1.12 0.00 -0.08 0.00 0.11 0.00 0.00 31.00 32.15 1iuy h PRO 62 CO 0.13 0.00 -0.47 0.28 -0.21 0.00 0.00 178.00 177.74 1iuy h VAL 63 N 0.00 0.08 -0.15 3.15 2.07 -2.00 0.36 116.25 119.76 1iuy h VAL 63 Ca 0.34 0.00 -0.08 0.00 0.82 0.00 0.00 66.70 67.78 1iuy h VAL 63 Cb 1.57 0.08 -0.01 0.00 -1.52 0.00 0.00 31.29 31.41 1iuy h VAL 63 CO -0.00 0.00 -0.26 -0.37 0.02 0.00 0.00 177.57 176.96 1iuy h VAL 64 N -0.43 1.25 -0.76 2.57 -1.51 -1.86 -2.75 116.25 112.75 1iuy h VAL 64 Ca 0.09 -1.17 -0.03 0.00 -1.23 0.00 0.00 66.70 64.37 1iuy h VAL 64 Cb 0.62 1.42 -0.04 0.00 -2.13 0.00 0.00 31.29 31.16 1iuy h VAL 64 CO -0.50 0.36 0.38 0.40 -1.23 0.00 0.00 177.57 176.97 1iuy h ILE 65 N 0.25 1.24 -0.70 7.19 2.04 -0.97 -1.16 117.51 125.40 1iuy h ILE 65 Ca 0.04 -0.65 -0.01 0.00 1.00 0.00 0.00 64.86 65.24 1iuy h ILE 65 Cb 0.60 0.25 -0.03 0.00 -0.74 0.00 0.00 36.82 36.90 1iuy h ILE 65 CO 0.04 0.28 0.41 0.11 0.00 0.00 0.00 178.15 178.99 1iuy h LYS 66 N 1.08 0.95 -0.00 2.37 1.57 -0.06 -0.47 116.57 122.01 1iuy h LYS 66 Ca 0.26 -0.09 -0.19 0.00 -1.87 0.00 0.00 60.65 58.77 1iuy h LYS 66 Cb 0.09 -0.20 -0.01 0.00 0.08 0.00 0.00 32.23 32.19 1iuy h LYS 66 CO -0.04 0.67 -0.84 -0.22 -0.57 0.00 0.00 179.45 178.46 1iuy h LYS 67 N 0.96 0.15 -0.30 3.15 3.64 -1.42 -2.79 116.57 119.96 1iuy h LYS 67 Ca 0.25 -0.16 -0.10 0.00 -1.27 0.00 0.00 60.65 59.37 1iuy h LYS 67 Cb -0.02 0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 31.84 1iuy h LYS 67 CO -0.05 0.90 -0.21 0.00 -2.27 0.00 0.00 179.45 177.83 1iuy h ARG 68 N 0.09 0.67 0.02 1.90 -0.00 -0.53 -2.84 114.38 113.69 1iuy h ARG 68 Ca -0.03 -0.32 -0.00 0.00 -0.50 0.00 0.00 59.98 59.13 1iuy h ARG 68 Cb 1.46 -0.01 0.00 0.00 0.00 0.00 0.00 29.97 31.42 1iuy h ARG 68 CO 0.12 0.92 -0.01 0.82 0.00 0.00 0.00 179.97 181.82 1iuy h ILE 69 N 0.42 1.14 -0.82 2.04 2.04 -1.15 -0.97 117.51 120.21 1iuy h ILE 69 Ca 0.06 -0.50 0.19 0.00 1.00 0.00 0.00 64.86 65.61 1iuy h ILE 69 Cb 0.75 1.48 -0.05 0.00 -0.74 0.00 0.00 36.82 38.26 1iuy h ILE 69 CO 0.06 0.13 0.56 -0.08 0.00 0.00 0.00 178.15 178.81 1iuy h GLU 70 N -0.25 0.28 0.00 2.37 4.57 -1.53 0.14 114.58 120.16 1iuy h GLU 70 Ca -0.00 -0.02 -0.21 0.00 -1.18 0.00 0.00 59.36 57.95 1iuy h GLU 70 Cb 0.24 -0.06 -0.03 0.00 -0.16 0.00 0.00 28.75 28.73 1iuy h GLU 70 CO 0.01 0.18 -1.05 0.78 -1.18 0.00 0.00 179.01 177.75 1iuy h GLY 71 N 0.29 0.00 1.15 1.92 0.00 -1.23 -3.25 103.07 101.95 1iuy h GLY 71 Ca 0.41 0.00 -0.11 0.00 0.00 0.00 0.00 47.33 47.63 1iuy h GLY 71 CO -0.11 0.00 -0.09 1.41 0.00 0.00 0.00 176.54 177.75 1iuy h LEU 72 N 0.00 0.99 -1.43 3.11 3.38 0.63 -2.63 115.31 119.36 1iuy h LEU 72 Ca -0.04 -0.32 -0.06 0.00 0.09 0.00 0.00 57.88 57.55 1iuy h LEU 72 Cb 1.77 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 42.25 1iuy h LEU 72 CO 0.12 1.09 -0.29 0.40 0.09 0.00 0.00 178.44 179.86 1iuy h ILE 73 N 0.89 1.06 0.00 1.22 2.04 -1.39 -0.67 117.51 120.66 1iuy h ILE 73 Ca 0.14 -1.03 -0.12 0.00 1.00 0.00 0.00 64.86 64.86 1iuy h ILE 73 Cb 0.64 1.58 -0.02 0.00 -0.74 0.00 0.00 36.82 38.29 1iuy h ILE 73 CO 0.04 0.28 -0.56 -0.08 0.00 0.00 0.00 178.15 177.84 1iuy h GLU 74 N 0.00 0.00 -0.52 2.37 4.81 -1.51 -3.02 114.58 116.71 1iuy h GLU 74 Ca -0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 1iuy h GLU 74 Cb 0.56 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.94 1iuy h GLU 74 CO 0.04 0.56 0.00 2.89 -0.73 0.00 0.00 179.01 181.76 1iuy n ARG 75 N -3.49 2.35 -1.92 1.92 1.85 -0.94 -4.89 116.66 111.53 1iuy n ARG 75 Ca 0.00 -1.59 -0.15 0.00 -1.00 0.00 0.00 57.85 55.11 1iuy n ARG 75 Cb 0.65 -1.51 -0.03 0.00 -1.05 0.00 0.00 32.46 30.52 1iuy n ARG 75 CO 0.00 0.00 0.00 -1.91 -0.01 0.00 0.00 177.63 175.71 1iuy n GLU 76 N 0.62 -1.13 -0.10 2.89 2.13 -1.14 -4.91 120.64 119.00 1iuy n GLU 76 Ca 0.15 0.85 -0.21 0.00 0.66 0.00 0.00 57.16 58.61 1iuy n GLU 76 Cb 0.48 -5.10 -0.12 0.00 0.27 0.00 0.00 31.44 26.98 1iuy n GLU 76 CO 0.00 0.00 0.00 1.88 -0.41 0.00 0.00 177.13 178.60 1iuy h TYR 77 N 0.00 0.00 -2.28 4.31 -1.99 -1.36 -3.38 116.97 112.27 1iuy h TYR 77 Ca -0.33 0.00 -0.56 0.00 2.00 0.00 0.00 58.73 59.84 1iuy h TYR 77 Cb 1.14 0.00 -0.14 0.00 2.00 0.00 0.00 36.73 39.73 1iuy h TYR 77 CO 0.41 1.41 -0.68 -0.51 -0.00 0.00 0.00 178.16 178.78 1iuy s LEU 78 N -7.92 2.61 0.04 3.88 1.43 -1.16 -1.76 118.68 115.80 1iuy s LEU 78 Ca -0.27 -1.19 -0.22 0.00 -1.03 0.00 0.00 54.13 51.42 1iuy s LEU 78 Cb 0.05 -0.83 0.05 0.00 0.03 0.00 0.00 46.19 45.49 1iuy s LEU 78 CO 0.60 -0.26 0.51 0.00 0.23 0.00 0.00 176.35 177.43 1iuy s ALA 79 N -2.80 -1.30 0.34 4.21 0.00 -0.70 -4.12 121.76 117.39 1iuy s ALA 79 Ca 0.31 0.58 -0.05 0.00 0.00 0.00 0.00 51.96 52.80 1iuy s ALA 79 Cb 0.03 0.37 -0.05 0.00 0.00 0.00 0.00 23.12 23.47 1iuy s ALA 79 CO 0.14 -0.50 0.62 0.50 0.00 0.00 0.00 175.76 176.53 1iuy s ARG 80 N -2.42 3.62 0.12 0.00 3.52 -1.26 0.10 118.95 122.64 1iuy s ARG 80 Ca -0.05 0.06 -0.04 0.00 -0.13 0.00 0.00 55.73 55.57 1iuy s ARG 80 Cb -0.01 -2.57 -0.05 0.00 -1.56 0.00 0.00 34.95 30.76 1iuy s ARG 80 CO -0.02 0.11 0.34 0.95 -0.81 0.00 0.00 175.30 175.87 1iuy s THR 81 N -2.25 5.21 0.23 4.11 -4.23 -0.89 -4.88 115.64 112.95 1iuy s THR 81 Ca 0.45 -0.03 0.23 0.00 -1.18 0.00 0.00 61.69 61.16 1iuy s THR 81 Cb -0.10 -3.62 0.21 0.00 1.34 0.00 0.00 72.50 70.33 1iuy s THR 81 CO 0.33 0.08 1.86 1.55 -0.54 0.00 0.00 174.62 177.90 1iuy h PRO 82 N 2.94 0.00 0.45 3.99 0.13 -1.99 -3.29 132.00 134.24 1iuy h PRO 82 Ca -0.46 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.65 1iuy h PRO 82 Cb 1.17 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.29 1iuy h PRO 82 CO 0.73 0.25 -0.31 0.93 -0.23 0.00 0.00 178.00 179.36 1iuy h GLU 83 N 0.00 -0.71 -5.96 0.86 4.39 -1.98 -3.45 114.58 107.73 1iuy h GLU 83 Ca -0.00 0.05 -0.56 0.00 0.34 0.00 0.00 59.36 59.19 1iuy h GLU 83 Cb 0.68 0.16 -0.14 0.00 -0.10 0.00 0.00 28.75 29.35 1iuy h GLU 83 CO 0.03 -0.47 -0.74 0.34 -1.16 0.00 0.00 179.01 177.01 1iuy s ASP 84 N -3.43 3.28 -0.47 1.42 2.15 -1.24 -5.04 116.67 113.33 1iuy s ASP 84 Ca -0.12 -1.06 0.03 0.00 0.43 0.00 0.00 52.55 51.84 1iuy s ASP 84 Cb 0.02 -0.25 0.62 0.00 -0.30 0.00 0.00 42.92 43.00 1iuy s ASP 84 CO 0.38 -0.07 1.92 0.54 -0.17 0.00 0.00 175.17 177.77 1iuy n ARG 85 N -0.57 2.29 -0.96 4.34 1.74 -1.26 -4.13 116.66 118.11 1iuy n ARG 85 Ca -0.06 -2.98 -0.00 0.00 -0.77 0.00 0.00 57.85 54.04 1iuy n ARG 85 Cb 0.61 -2.17 -0.01 0.00 -1.02 0.00 0.00 32.46 29.87 1iuy n ARG 85 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 1iuy n LYS 86 N -1.06 0.00 -4.55 5.56 4.76 -1.26 -5.08 118.16 116.53 1iuy n LYS 86 Ca 0.59 -1.18 -0.21 0.00 -2.87 0.00 0.00 58.31 54.64 1iuy n LYS 86 Cb 1.48 -0.01 -0.15 0.00 -1.84 0.00 0.00 35.03 34.51 1iuy n LYS 86 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 1iuy s VAL 87 N 0.00 1.00 0.36 -0.18 1.01 -1.26 -1.00 120.40 120.33 1iuy s VAL 87 Ca 0.12 -0.58 0.09 0.00 0.00 0.00 0.00 61.98 61.61 1iuy s VAL 87 Cb 0.13 -0.84 -0.07 0.00 0.00 0.00 0.00 36.38 35.60 1iuy s VAL 87 CO -0.06 0.25 -0.07 -0.31 0.00 0.00 0.00 175.10 174.91 1iuy s TYR 88 N -0.35 2.43 0.02 5.22 2.02 0.13 -2.09 117.35 124.73 1iuy s TYR 88 Ca 0.04 -0.53 -0.06 0.00 -0.37 0.00 0.00 57.07 56.15 1iuy s TYR 88 Cb -0.05 -1.47 -0.01 0.00 -0.40 0.00 0.00 41.96 40.03 1iuy s TYR 88 CO -0.00 0.55 0.10 0.95 -1.57 0.00 0.00 175.55 175.58 1iuy s THR 89 N -2.63 0.10 -0.43 -0.71 -4.23 0.29 -1.37 115.64 106.66 1iuy s THR 89 Ca 0.33 -0.84 -0.26 0.00 -1.18 0.00 0.00 61.69 59.74 1iuy s THR 89 Cb 0.04 -0.54 0.02 0.00 1.34 0.00 0.00 72.50 73.36 1iuy s THR 89 CO 0.17 -0.46 0.95 -0.47 -0.54 0.00 0.00 174.62 174.27 1iuy s TYR 90 N -1.76 2.97 -0.27 3.99 5.04 0.27 -1.72 117.35 125.87 1iuy s TYR 90 Ca -0.12 0.58 0.09 0.00 -2.44 0.00 0.00 57.07 55.18 1iuy s TYR 90 Cb -0.06 -3.91 0.47 0.00 0.35 0.00 0.00 41.96 38.81 1iuy s TYR 90 CO -0.01 -1.02 1.38 1.33 -1.34 0.00 0.00 175.55 175.89 1iuy n VAL 91 N 6.31 2.46 0.61 3.14 0.24 -0.72 -4.99 118.33 125.38 1iuy n VAL 91 Ca 0.07 -3.04 0.07 0.00 -2.04 0.00 0.00 64.34 59.41 1iuy n VAL 91 Cb 0.48 -0.36 0.06 0.00 -1.47 0.00 0.00 33.84 32.55 1iuy n VAL 91 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69