#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iuy h ALA 2 N 0.00 0.95 -0.85 3.04 0.00 -2.11 -3.45 119.26 116.83 1iuy h ALA 2 Ca 0.00 -0.36 0.00 0.00 0.00 0.00 0.00 54.91 54.55 1iuy h ALA 2 Cb 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.65 1iuy h ALA 2 CO 0.00 0.61 0.00 0.00 0.00 0.00 0.00 179.25 179.86 1iuy n ALA 3 N -2.50 0.00 -1.24 0.00 0.00 -1.26 -4.91 120.51 110.60 1iuy n ALA 3 Ca 0.00 0.00 0.11 0.00 0.00 0.00 0.00 53.44 53.55 1iuy n ALA 3 Cb 0.42 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.85 1iuy n ALA 3 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 1iuy n LYS 4 N 0.00 -1.63 -2.49 0.00 4.81 -1.26 -5.01 118.16 112.58 1iuy n LYS 4 Ca 0.00 1.07 -0.04 0.00 -0.87 0.00 0.00 58.31 58.48 1iuy n LYS 4 Cb 0.00 -1.99 -0.03 0.00 0.02 0.00 0.00 35.03 33.03 1iuy n LYS 4 CO 0.00 0.00 0.00 0.94 1.17 0.00 0.00 177.40 179.51 1iuy n GLN 5 N -3.24 -4.78 0.00 1.64 0.00 -1.26 -5.06 117.38 104.67 1iuy n GLN 5 Ca 0.01 3.55 0.00 0.00 -0.00 0.00 0.00 57.00 60.56 1iuy n GLN 5 Cb 0.37 -4.90 0.00 0.00 0.00 0.00 0.00 30.24 25.70 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 1.73 3.36 3.90 1.69 0.00 -1.26 -5.14 105.19 109.47 1iuy n GLY 6 Ca -0.27 -0.67 -0.32 0.00 0.00 0.00 0.00 46.02 44.75 1iuy n GLY 6 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1iuy s GLU 7 N -3.40 3.54 0.48 1.61 2.12 -1.26 -5.10 118.70 116.70 1iuy s GLU 7 Ca 0.00 -0.21 -0.12 0.00 0.36 0.00 0.00 54.97 55.00 1iuy s GLU 7 Cb 0.00 -2.98 -0.06 0.00 0.26 0.00 0.00 34.13 31.34 1iuy s GLU 7 CO 0.00 0.57 0.88 0.45 -0.54 0.00 0.00 175.26 176.62 1iuy s SER 8 N -2.24 6.49 -0.31 -1.70 0.15 -1.26 -5.07 113.70 109.76 1iuy s SER 8 Ca 0.35 1.30 -0.01 0.00 0.70 0.00 0.00 55.95 58.28 1iuy s SER 8 Cb -0.13 -2.40 0.19 0.00 -1.71 0.00 0.00 66.02 61.98 1iuy s SER 8 CO 0.23 -0.54 0.79 -0.62 1.20 0.00 0.00 173.24 174.30 1iuy s ASP 9 N -3.36 -1.09 -0.46 5.45 2.15 -1.26 -5.12 116.67 112.98 1iuy s ASP 9 Ca 0.54 -0.01 -0.27 0.00 0.43 0.00 0.00 52.55 53.24 1iuy s ASP 9 Cb -0.10 1.62 -0.03 0.00 -0.30 0.00 0.00 42.92 44.11 1iuy s ASP 9 CO 0.36 -0.18 1.90 -2.16 -0.17 0.00 0.00 175.17 174.91 1iuy s PRO 10 N 2.68 2.92 0.00 4.34 0.04 -1.26 -4.69 135.00 139.03 1iuy s PRO 10 Ca 0.17 1.12 0.08 0.00 0.04 0.00 0.00 61.00 62.41 1iuy s PRO 10 Cb -0.05 -4.32 0.13 0.00 0.04 0.00 0.00 34.50 30.30 1iuy s PRO 10 CO -0.22 -2.36 1.04 0.39 0.04 0.00 0.00 177.00 175.90 1iuy n GLU 11 N 8.79 0.00 -0.85 4.56 -0.58 -1.26 -4.92 120.64 126.38 1iuy n GLU 11 Ca 0.23 -1.29 0.00 0.00 -0.42 0.00 0.00 57.16 55.69 1iuy n GLU 11 Cb 0.50 0.34 0.18 0.00 -0.57 0.00 0.00 31.44 31.88 1iuy n GLU 11 CO 0.00 0.00 0.00 -2.13 -0.48 0.00 0.00 177.13 174.52 1iuy n ARG 12 N 0.15 1.95 -4.98 3.49 0.63 -1.26 -5.00 116.66 111.64 1iuy n ARG 12 Ca -0.17 -3.44 -0.32 0.00 -0.92 0.00 0.00 57.85 53.00 1iuy n ARG 12 Cb 0.83 -1.75 -0.17 0.00 0.45 0.00 0.00 32.46 31.83 1iuy n ARG 12 CO 0.00 0.00 0.00 -1.59 -2.51 0.00 0.00 177.63 173.53 1iuy s LYS 13 N -3.30 2.97 -0.02 -0.14 -2.85 -1.26 -5.11 119.74 110.02 1iuy s LYS 13 Ca 0.41 -0.85 -0.30 0.00 -1.00 0.00 0.00 55.97 54.23 1iuy s LYS 13 Cb 0.38 -2.31 0.11 0.00 -2.06 0.00 0.00 37.83 33.95 1iuy s LYS 13 CO -0.05 0.10 1.04 -1.83 0.10 0.00 0.00 175.35 174.71 1iuy s GLU 14 N 0.54 0.70 0.00 1.78 -1.05 -1.26 -5.09 118.70 114.33 1iuy s GLU 14 Ca -0.14 -0.31 0.00 0.00 -0.15 0.00 0.00 54.97 54.37 1iuy s GLU 14 Cb -0.17 0.29 0.00 0.00 -0.44 0.00 0.00 34.13 33.81 1iuy s GLU 14 CO 0.05 -0.31 0.00 2.41 0.95 0.00 0.00 175.26 178.35 1iuy n THR 15 N -0.28 0.00 -1.72 1.83 -1.04 -1.26 -5.14 114.28 106.67 1iuy n THR 15 Ca -0.06 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.95 1iuy n THR 15 Cb 0.61 -1.35 0.00 0.00 -1.82 0.00 0.00 70.33 67.77 1iuy n THR 15 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 1iuy n ARG 16 N -2.92 -4.67 -0.85 -2.82 1.74 -1.26 -4.99 116.66 100.88 1iuy n ARG 16 Ca 0.00 3.37 -0.22 0.00 -0.77 0.00 0.00 57.85 60.24 1iuy n ARG 16 Cb 0.45 -3.64 0.18 0.00 -1.02 0.00 0.00 32.46 28.42 1iuy n ARG 16 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1iuy n GLN 17 N 0.92 -2.34 -0.98 5.56 10.64 -1.26 -5.05 117.38 124.87 1iuy n GLN 17 Ca 0.00 -1.30 -0.18 0.00 -1.83 0.00 0.00 57.00 53.68 1iuy n GLN 17 Cb 0.00 -1.16 0.14 0.00 -0.86 0.00 0.00 30.24 28.35 1iuy n GLN 17 CO 0.00 0.00 0.00 1.63 -1.83 0.00 0.00 177.06 176.86 1iuy n LYS 18 N -3.81 -1.35 -0.08 2.61 5.02 -1.26 -5.03 118.16 114.26 1iuy n LYS 18 Ca 0.11 -1.19 -0.09 0.00 -2.02 0.00 0.00 58.31 55.11 1iuy n LYS 18 Cb 0.43 -0.90 -0.10 0.00 -0.02 0.00 0.00 35.03 34.43 1iuy n LYS 18 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1iuy n VAL 19 N -3.43 1.02 -2.97 -0.18 0.31 -1.26 -4.92 118.33 106.90 1iuy n VAL 19 Ca 0.10 -0.53 -0.42 0.00 -0.01 0.00 0.00 64.34 63.48 1iuy n VAL 19 Cb 0.36 -0.82 -0.05 0.00 -0.91 0.00 0.00 33.84 32.41 1iuy n VAL 19 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 1iuy s ASP 20 N -5.17 6.61 1.34 4.52 -1.08 -1.26 -5.05 116.67 116.59 1iuy s ASP 20 Ca -0.14 0.55 -0.17 0.00 -0.52 0.00 0.00 52.55 52.26 1iuy s ASP 20 Cb 0.05 -2.39 0.27 0.00 -1.46 0.00 0.00 42.92 39.39 1iuy s ASP 20 CO 0.53 -0.63 0.62 -0.67 0.52 0.00 0.00 175.17 175.53 1iuy n ASP 21 N 6.22 -3.56 0.00 -0.34 2.03 -1.26 -5.00 116.55 114.64 1iuy n ASP 21 Ca 0.03 -0.62 0.00 0.00 0.52 0.00 0.00 54.79 54.72 1iuy n ASP 21 Cb 0.48 -0.71 0.00 0.00 -0.72 0.00 0.00 41.12 40.17 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 -4.95 0.00 0.22 1.67 5.68 -1.26 -4.91 116.55 113.00 1iuy n ASP 22 Ca 0.10 0.00 0.17 0.00 -0.50 0.00 0.00 54.79 54.55 1iuy n ASP 22 Cb 0.43 0.22 0.84 0.00 -1.14 0.00 0.00 41.12 41.47 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 0.00 -1.83 0.11 2.43 -2.03 -2.26 114.38 110.79 1iuy h ARG 23 Ca 0.00 0.00 -0.51 0.00 -0.81 0.00 0.00 59.98 58.66 1iuy h ARG 23 Cb 0.00 0.00 -0.19 0.00 -0.42 0.00 0.00 29.97 29.36 1iuy h ARG 23 CO 0.00 0.00 0.52 1.63 -1.51 0.00 0.00 179.97 180.61 1iuy n LYS 24 N -3.82 2.35 0.00 0.20 5.02 -1.26 -4.07 118.16 116.58 1iuy n LYS 24 Ca 0.01 -2.42 0.00 0.00 -2.02 0.00 0.00 58.31 53.88 1iuy n LYS 24 Cb 0.28 -2.07 0.00 0.00 -0.02 0.00 0.00 35.03 33.23 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 0.45 -0.60 -0.12 2.13 -0.00 -0.85 -4.80 115.22 111.42 1iuy n HIS 25 Ca 0.47 0.00 0.03 0.00 0.46 0.00 0.00 57.72 58.67 1iuy n HIS 25 Cb 0.52 0.33 0.33 0.00 -0.12 0.00 0.00 29.99 31.06 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 0.77 -0.01 1.57 5.08 -1.71 -1.31 114.58 118.97 1iuy h GLU 26 Ca 0.00 -0.05 -0.14 0.00 -1.00 0.00 0.00 59.36 58.17 1iuy h GLU 26 Cb 0.00 -0.17 -0.02 0.00 0.50 0.00 0.00 28.75 29.06 1iuy h GLU 26 CO 0.00 0.51 -0.65 0.82 -1.00 0.00 0.00 179.01 178.69 1iuy h ILE 27 N 0.79 1.45 -0.32 3.13 2.04 -1.91 -3.01 117.51 119.69 1iuy h ILE 27 Ca 0.22 -2.18 -0.16 0.00 1.00 0.00 0.00 64.86 63.74 1iuy h ILE 27 Cb -0.06 2.17 -0.00 0.00 -0.74 0.00 0.00 36.82 38.18 1iuy h ILE 27 CO -0.05 0.63 -0.42 -0.08 0.00 0.00 0.00 178.15 178.23 1iuy h GLU 28 N 0.04 0.86 -0.83 2.37 4.81 -1.59 -3.00 114.58 117.24 1iuy h GLU 28 Ca -0.01 -0.49 -0.03 0.00 -0.13 0.00 0.00 59.36 58.70 1iuy h GLU 28 Cb 1.15 0.04 -0.04 0.00 0.63 0.00 0.00 28.75 30.53 1iuy h GLU 28 CO 0.09 1.13 0.41 0.00 -0.73 0.00 0.00 179.01 179.91 1iuy h ALA 29 N 0.72 1.16 -0.80 2.92 0.00 -1.30 -2.59 119.26 119.37 1iuy h ALA 29 Ca 0.04 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 54.79 1iuy h ALA 29 Cb 1.02 -0.33 -0.04 0.00 0.00 0.00 0.00 17.79 18.44 1iuy h ALA 29 CO 0.10 0.64 0.47 0.00 0.00 0.00 0.00 179.25 180.46 1iuy h ALA 30 N 1.27 1.02 0.00 0.00 0.00 -1.48 -1.71 119.26 118.36 1iuy h ALA 30 Ca 0.29 -0.10 -0.04 0.00 0.00 0.00 0.00 54.91 55.06 1iuy h ALA 30 Cb 0.10 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.56 1iuy h ALA 30 CO -0.04 0.50 -0.18 0.82 0.00 0.00 0.00 179.25 180.35 1iuy h ILE 31 N 1.10 0.99 -0.02 0.00 2.04 -1.33 -1.30 117.51 118.98 1iuy h ILE 31 Ca 0.28 -0.65 -0.22 0.00 1.00 0.00 0.00 64.86 65.27 1iuy h ILE 31 Cb -0.02 1.37 0.02 0.00 -0.74 0.00 0.00 36.82 37.45 1iuy h ILE 31 CO -0.05 0.18 -0.85 0.58 0.00 0.00 0.00 178.15 178.01 1iuy h VAL 32 N 0.00 1.33 -0.25 1.67 2.07 -1.05 -2.29 116.25 117.72 1iuy h VAL 32 Ca -0.00 -2.14 -0.07 0.00 0.82 0.00 0.00 66.70 65.31 1iuy h VAL 32 Cb 0.35 2.39 -0.01 0.00 -1.52 0.00 0.00 31.29 32.51 1iuy h VAL 32 CO 0.02 0.65 -0.11 0.03 0.02 0.00 0.00 177.57 178.19 1iuy h ARG 33 N 0.24 0.52 -0.34 1.57 3.08 -1.05 -1.33 114.38 117.07 1iuy h ARG 33 Ca -0.10 -0.22 -0.02 0.00 0.07 0.00 0.00 59.98 59.71 1iuy h ARG 33 Cb 1.52 -0.02 -0.01 0.00 0.08 0.00 0.00 29.97 31.54 1iuy h ARG 33 CO 0.17 0.77 0.12 0.82 -1.07 0.00 0.00 179.97 180.78 1iuy h ILE 34 N 0.25 1.20 -0.11 2.04 2.04 -1.34 -2.66 117.51 118.93 1iuy h ILE 34 Ca 0.06 -0.63 -0.05 0.00 1.00 0.00 0.00 64.86 65.24 1iuy h ILE 34 Cb 0.60 0.97 -0.01 0.00 -0.74 0.00 0.00 36.82 37.64 1iuy h ILE 34 CO 0.03 0.22 -0.18 0.24 0.00 0.00 0.00 178.15 178.46 1iuy h MET 35 N 0.40 0.18 -0.01 2.37 2.86 -1.41 0.44 114.93 119.77 1iuy h MET 35 Ca 0.11 -0.04 -0.02 0.00 -2.06 0.00 0.00 59.70 57.69 1iuy h MET 35 Cb 0.22 -0.02 -0.00 0.00 0.06 0.00 0.00 31.60 31.85 1iuy h MET 35 CO -0.01 0.36 -0.09 -0.22 1.06 0.00 0.00 176.91 178.01 1iuy h LYS 36 N 0.17 0.01 0.00 1.72 3.64 -0.88 0.24 116.57 121.47 1iuy h LYS 36 Ca 0.03 -0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.41 1iuy h LYS 36 Cb 0.42 -0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 32.24 1iuy h LYS 36 CO 0.03 0.11 -0.90 -1.13 -2.27 0.00 0.00 179.45 175.29 1iuy n SER 37 N -4.42 1.85 0.26 4.20 3.41 -0.86 -4.54 113.62 113.52 1iuy n SER 37 Ca -0.03 0.31 0.13 0.00 -0.26 0.00 0.00 58.87 59.02 1iuy n SER 37 Cb 0.17 -0.70 0.78 0.00 -0.26 0.00 0.00 64.21 64.21 1iuy n SER 37 CO 0.00 0.00 0.00 0.03 -0.16 0.00 0.00 175.04 174.91 1iuy h ARG 38 N -0.89 0.00 0.00 4.33 3.08 -0.25 -3.45 114.38 117.20 1iuy h ARG 38 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 1iuy h ARG 38 Cb 0.90 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.95 1iuy h ARG 38 CO -0.00 0.00 0.00 1.63 -1.07 0.00 0.00 179.97 180.53 1iuy n LYS 39 N -4.15 0.00 -3.45 0.04 4.01 0.83 -4.67 118.16 110.78 1iuy n LYS 39 Ca -0.02 0.00 -0.37 0.00 -0.51 0.00 0.00 58.31 57.41 1iuy n LYS 39 Cb 0.14 0.00 -0.07 0.00 -0.51 0.00 0.00 35.03 34.60 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 4.29 0.02 1.97 2.20 -1.26 -2.51 119.74 124.44 1iuy s LYS 40 Ca 0.00 0.23 -0.09 0.00 -0.36 0.00 0.00 55.97 55.75 1iuy s LYS 40 Cb 0.00 -3.43 0.00 0.00 -1.51 0.00 0.00 37.83 32.89 1iuy s LYS 40 CO 0.00 0.20 0.18 1.41 -0.36 0.00 0.00 175.35 176.78 1iuy s MET 41 N 0.56 0.60 0.78 4.03 1.75 -0.73 -5.04 119.30 121.26 1iuy s MET 41 Ca 0.20 -0.49 -0.04 0.00 -1.25 0.00 0.00 55.69 54.11 1iuy s MET 41 Cb -0.14 0.25 0.15 0.00 2.84 0.00 0.00 34.83 37.93 1iuy s MET 41 CO 0.06 -0.16 1.08 -1.14 -0.65 0.00 0.00 175.02 174.21 1iuy s GLN 42 N -1.94 1.40 0.06 4.11 0.74 -1.26 -0.13 119.66 122.64 1iuy s GLN 42 Ca -0.10 -0.96 -0.19 0.00 0.05 0.00 0.00 55.36 54.16 1iuy s GLN 42 Cb -0.04 -2.21 -0.12 0.00 1.10 0.00 0.00 33.01 31.73 1iuy s GLN 42 CO -0.01 -1.70 1.39 1.25 -0.55 0.00 0.00 175.29 175.67 1iuy h HIS 43 N -0.81 0.52 -0.09 1.67 6.17 -1.03 -2.32 115.15 119.26 1iuy h HIS 43 Ca -0.38 -0.14 -0.20 0.00 0.71 0.00 0.00 60.37 60.36 1iuy h HIS 43 Cb 1.26 -0.11 0.01 0.00 2.52 0.00 0.00 27.41 31.09 1iuy h HIS 43 CO -0.44 0.77 -0.72 -0.91 0.71 0.00 0.00 177.93 177.34 1iuy h ASN 44 N 0.11 0.79 -0.09 3.26 4.21 -1.96 -2.80 115.58 119.11 1iuy h ASN 44 Ca 0.04 -0.67 0.03 0.00 1.21 0.00 0.00 56.30 56.90 1iuy h ASN 44 Cb 0.67 -0.24 -0.03 0.00 -1.12 0.00 0.00 38.32 37.60 1iuy h ASN 44 CO 0.04 1.34 -0.08 0.58 -1.29 0.00 0.00 177.43 178.02 1iuy h VAL 45 N 0.30 0.76 -0.03 2.81 2.07 -1.95 0.61 116.25 120.82 1iuy h VAL 45 Ca -0.07 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.46 1iuy h VAL 45 Cb 1.37 0.76 -0.00 0.00 -1.52 0.00 0.00 31.29 31.90 1iuy h VAL 45 CO 0.15 0.00 0.02 0.25 0.02 0.00 0.00 177.57 178.01 1iuy h LEU 46 N -0.11 0.03 -0.21 2.57 5.85 -1.50 0.20 115.31 122.15 1iuy h LEU 46 Ca 0.06 0.00 -0.00 0.00 0.84 0.00 0.00 57.88 58.78 1iuy h LEU 46 Cb 0.20 -0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.21 1iuy h LEU 46 CO -0.15 0.02 0.11 0.58 -0.34 0.00 0.00 178.44 178.67 1iuy h VAL 47 N 0.04 1.11 -0.15 1.05 2.07 -1.23 0.26 116.25 119.39 1iuy h VAL 47 Ca 0.01 -0.29 -0.00 0.00 0.82 0.00 0.00 66.70 67.24 1iuy h VAL 47 Cb -0.00 0.92 -0.01 0.00 -1.52 0.00 0.00 31.29 30.68 1iuy h VAL 47 CO -0.01 0.10 0.09 0.00 0.02 0.00 0.00 177.57 177.78 1iuy h ALA 48 N 1.00 0.19 0.27 1.67 0.00 0.39 0.25 119.26 123.05 1iuy h ALA 48 Ca 0.07 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 1iuy h ALA 48 Cb 0.07 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.80 1iuy h ALA 48 CO -0.01 -0.29 -0.13 0.93 0.00 0.00 0.00 179.25 179.75 1iuy h GLU 49 N 0.16 -0.35 0.03 0.00 4.39 -0.50 0.14 114.58 118.45 1iuy h GLU 49 Ca 0.05 0.02 -0.00 0.00 0.34 0.00 0.00 59.36 59.78 1iuy h GLU 49 Cb 0.04 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 28.77 1iuy h GLU 49 CO -0.01 -0.18 -0.01 0.28 -1.16 0.00 0.00 179.01 177.93 1iuy h VAL 50 N -0.44 1.02 -0.66 3.13 2.07 -0.90 0.96 116.25 121.42 1iuy h VAL 50 Ca -0.04 -0.13 0.00 0.00 0.82 0.00 0.00 66.70 67.36 1iuy h VAL 50 Cb 0.33 1.10 -0.03 0.00 -1.52 0.00 0.00 31.29 31.17 1iuy h VAL 50 CO 0.06 0.03 0.42 0.74 0.02 0.00 0.00 177.57 178.84 1iuy h THR 51 N -0.09 1.18 0.02 2.57 2.02 -0.47 0.24 112.91 118.38 1iuy h THR 51 Ca -0.00 -0.35 -0.23 0.00 0.77 0.00 0.00 66.41 66.60 1iuy h THR 51 Cb 0.08 0.23 -0.03 0.00 -1.74 0.00 0.00 68.15 66.69 1iuy h THR 51 CO 0.01 0.18 -1.14 1.56 0.37 0.00 0.00 175.52 176.49 1iuy h GLN 52 N 0.89 0.04 -0.13 6.66 1.08 -0.41 -2.97 115.11 120.27 1iuy h GLN 52 Ca 0.24 -0.07 -0.16 0.00 -1.45 0.00 0.00 58.65 57.21 1iuy h GLN 52 Cb -0.08 0.02 -0.01 0.00 -0.05 0.00 0.00 27.48 27.37 1iuy h GLN 52 CO -0.05 0.96 -0.60 1.96 -0.95 0.00 0.00 178.83 180.15 1iuy h GLN 53 N 0.01 0.44 -0.75 1.46 4.20 0.15 -3.12 115.11 117.50 1iuy h GLN 53 Ca -0.07 -0.30 -0.39 0.00 0.06 0.00 0.00 58.65 57.95 1iuy h GLN 53 Cb 1.83 0.04 -0.23 0.00 0.30 0.00 0.00 27.48 29.43 1iuy h GLN 53 CO 0.13 0.91 0.37 1.28 -0.67 0.00 0.00 178.83 180.86 1iuy n LEU 54 N -3.91 5.76 -1.96 1.46 4.77 0.02 -4.51 117.00 118.62 1iuy n LEU 54 Ca -0.03 -3.67 -0.20 0.00 -0.03 0.00 0.00 56.01 52.08 1iuy n LEU 54 Cb 0.63 -0.76 0.18 0.00 -2.33 0.00 0.00 43.42 41.13 1iuy n LEU 54 CO 0.47 1.13 1.13 1.17 -1.33 0.00 0.00 177.39 179.96 1iuy n LYS 55 N -1.12 2.19 -0.05 3.23 4.81 -1.12 -3.91 118.16 122.19 1iuy n LYS 55 Ca 0.50 -3.09 -0.05 0.00 -0.87 0.00 0.00 58.31 54.79 1iuy n LYS 55 Cb 1.43 -2.10 -0.06 0.00 0.02 0.00 0.00 35.03 34.32 1iuy n LYS 55 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1iuy n ALA 56 N -1.12 1.78 -0.11 3.14 0.00 -1.26 -4.80 120.51 118.13 1iuy n ALA 56 Ca 0.53 -0.55 -0.21 0.00 0.00 0.00 0.00 53.44 53.21 1iuy n ALA 56 Cb 1.44 0.12 -0.09 0.00 0.00 0.00 0.00 19.45 20.92 1iuy n ALA 56 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 1iuy n ARG 57 N -2.47 0.50 -4.50 0.00 0.63 -1.26 -5.07 116.66 104.49 1iuy n ARG 57 Ca -0.16 0.18 -0.26 0.00 -0.92 0.00 0.00 57.85 56.69 1iuy n ARG 57 Cb 0.76 -1.36 -0.08 0.00 0.45 0.00 0.00 32.46 32.24 1iuy n ARG 57 CO 0.00 0.00 0.00 -0.59 -2.51 0.00 0.00 177.63 174.53 1iuy s PHE 58 N -2.42 1.78 -0.77 -0.14 -0.71 -1.25 -5.11 117.98 109.35 1iuy s PHE 58 Ca -0.31 -1.37 -0.07 0.00 -1.04 0.00 0.00 56.93 54.15 1iuy s PHE 58 Cb 0.10 -1.10 0.20 0.00 -1.21 0.00 0.00 43.02 41.01 1iuy s PHE 58 CO 0.44 -0.40 0.65 -0.51 -1.34 0.00 0.00 175.22 174.06 1iuy s LEU 59 N -3.60 5.87 0.55 -1.99 1.43 -1.26 -4.10 118.68 115.57 1iuy s LEU 59 Ca 0.24 -3.01 -0.19 0.00 -1.03 0.00 0.00 54.13 50.15 1iuy s LEU 59 Cb 0.02 -2.00 -0.05 0.00 0.03 0.00 0.00 46.19 44.18 1iuy s LEU 59 CO 0.16 -0.40 1.12 -2.16 0.23 0.00 0.00 176.35 175.30 1iuy s PRO 60 N -0.30 3.32 0.06 1.29 0.04 -1.26 -5.07 135.00 133.08 1iuy s PRO 60 Ca 0.20 1.55 0.03 0.00 0.04 0.00 0.00 61.00 62.82 1iuy s PRO 60 Cb -0.14 -2.01 -0.03 0.00 0.04 0.00 0.00 34.50 32.36 1iuy s PRO 60 CO -0.07 -0.86 -0.09 -1.54 0.04 0.00 0.00 177.00 174.48 1iuy s SER 61 N -1.93 1.10 0.49 6.66 1.04 -1.26 -4.91 113.70 114.89 1iuy s SER 61 Ca 0.71 -0.61 0.16 0.00 0.48 0.00 0.00 55.95 56.69 1iuy s SER 61 Cb -0.22 0.02 1.20 0.00 0.10 0.00 0.00 66.02 67.12 1iuy s SER 61 CO 0.28 -0.20 2.09 1.55 0.98 0.00 0.00 173.24 177.94 1iuy h PRO 62 N 4.28 0.13 -0.20 4.02 0.13 -1.97 -3.09 132.00 135.30 1iuy h PRO 62 Ca -0.37 -0.01 0.02 0.00 -0.87 0.00 0.00 66.00 64.77 1iuy h PRO 62 Cb 1.20 -0.03 -0.03 0.00 0.13 0.00 0.00 31.00 32.27 1iuy h PRO 62 CO 0.43 0.09 -0.15 0.28 -0.23 0.00 0.00 178.00 178.41 1iuy h VAL 63 N 0.13 0.00 -0.20 1.56 2.07 -2.00 0.75 116.25 118.56 1iuy h VAL 63 Ca 0.11 0.00 -0.04 0.00 0.82 0.00 0.00 66.70 67.59 1iuy h VAL 63 Cb 0.25 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 30.01 1iuy h VAL 63 CO -0.01 0.00 -0.05 -0.37 0.02 0.00 0.00 177.57 177.15 1iuy h VAL 64 N -0.05 1.16 -0.73 2.57 -1.51 -2.00 -2.55 116.25 113.14 1iuy h VAL 64 Ca 0.03 -0.65 0.01 0.00 -1.23 0.00 0.00 66.70 64.86 1iuy h VAL 64 Cb 0.13 1.07 -0.04 0.00 -2.13 0.00 0.00 31.29 30.32 1iuy h VAL 64 CO -0.21 0.21 0.48 0.40 -1.23 0.00 0.00 177.57 177.23 1iuy h ILE 65 N 0.29 1.19 -0.96 7.19 2.04 -0.87 -1.94 117.51 124.46 1iuy h ILE 65 Ca 0.07 -0.34 0.06 0.00 1.00 0.00 0.00 64.86 65.65 1iuy h ILE 65 Cb 0.29 0.11 -0.07 0.00 -0.74 0.00 0.00 36.82 36.41 1iuy h ILE 65 CO 0.01 0.18 0.61 0.11 0.00 0.00 0.00 178.15 179.07 1iuy h LYS 66 N 0.99 1.08 -0.05 2.37 1.57 0.84 -0.86 116.57 122.51 1iuy h LYS 66 Ca 0.27 -0.07 -0.11 0.00 -1.87 0.00 0.00 60.65 58.88 1iuy h LYS 66 Cb -0.11 -0.24 -0.01 0.00 0.08 0.00 0.00 32.23 31.94 1iuy h LYS 66 CO -0.06 0.72 -0.46 -0.22 -0.57 0.00 0.00 179.45 178.85 1iuy h LYS 67 N 1.12 0.11 -0.34 3.15 3.11 -1.42 -2.85 116.57 119.45 1iuy h LYS 67 Ca 0.41 -0.06 -0.13 0.00 -2.81 0.00 0.00 60.65 58.06 1iuy h LYS 67 Cb 0.16 0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 31.38 1iuy h LYS 67 CO -0.17 0.55 -0.32 0.00 -2.81 0.00 0.00 179.45 176.70 1iuy h ARG 68 N 0.09 0.75 0.69 1.90 -0.00 -0.45 -2.79 114.38 114.57 1iuy h ARG 68 Ca 0.00 -0.35 -0.03 0.00 -0.50 0.00 0.00 59.98 59.10 1iuy h ARG 68 Cb 0.86 -0.01 0.01 0.00 0.00 0.00 0.00 29.97 30.83 1iuy h ARG 68 CO 0.07 0.97 -0.33 0.82 0.00 0.00 0.00 179.97 181.50 1iuy h ILE 69 N 0.63 0.11 -0.88 2.04 2.04 -1.15 0.17 117.51 120.48 1iuy h ILE 69 Ca 0.07 -0.29 0.26 0.00 1.00 0.00 0.00 64.86 65.89 1iuy h ILE 69 Cb 0.86 0.15 -0.04 0.00 -0.74 0.00 0.00 36.82 37.05 1iuy h ILE 69 CO 0.07 0.01 0.67 -0.08 0.00 0.00 0.00 178.15 178.83 1iuy h GLU 70 N -1.18 0.00 0.10 2.37 4.81 -1.57 0.17 114.58 119.27 1iuy h GLU 70 Ca -0.09 0.00 -0.30 0.00 -0.13 0.00 0.00 59.36 58.84 1iuy h GLU 70 Cb 0.73 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.10 1iuy h GLU 70 CO 0.16 0.00 -1.52 0.78 -0.73 0.00 0.00 179.01 177.69 1iuy h GLY 71 N 0.00 0.23 1.48 1.92 0.00 -1.30 -3.27 103.07 102.14 1iuy h GLY 71 Ca 0.42 -0.59 -0.04 0.00 0.00 0.00 0.00 47.33 47.12 1iuy h GLY 71 CO -0.00 0.52 0.12 1.41 0.00 0.00 0.00 176.54 178.58 1iuy h LEU 72 N 0.06 0.61 -0.84 3.11 3.38 0.23 -2.05 115.31 119.80 1iuy h LEU 72 Ca -0.23 -0.09 -0.12 0.00 0.09 0.00 0.00 57.88 57.52 1iuy h LEU 72 Cb 1.99 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 42.57 1iuy h LEU 72 CO 0.15 0.60 -0.54 0.40 0.09 0.00 0.00 178.44 179.14 1iuy h ILE 73 N 0.65 1.38 0.00 1.22 2.04 -1.44 -1.57 117.51 119.78 1iuy h ILE 73 Ca 0.15 -1.84 -0.14 0.00 1.00 0.00 0.00 64.86 64.03 1iuy h ILE 73 Cb 0.22 1.95 -0.02 0.00 -0.74 0.00 0.00 36.82 38.23 1iuy h ILE 73 CO -0.01 0.54 -0.65 -0.08 0.00 0.00 0.00 178.15 177.95 1iuy h GLU 74 N 0.09 0.00 -0.60 2.37 4.81 -1.44 -3.02 114.58 116.79 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 0.98 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.36 1iuy h GLU 74 CO 0.08 0.65 0.00 2.89 -0.73 0.00 0.00 179.01 181.90 1iuy n ARG 75 N -3.63 2.68 -2.87 1.92 1.85 -0.83 -4.94 116.66 110.84 1iuy n ARG 75 Ca -0.01 -1.74 -0.00 0.00 -1.00 0.00 0.00 57.85 55.11 1iuy n ARG 75 Cb 0.67 -1.65 0.00 0.00 -1.05 0.00 0.00 32.46 30.43 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 0.59 -1.16 0.07 2.89 4.07 -1.14 -4.98 120.64 120.97 1iuy n GLU 76 Ca 0.16 1.38 0.00 0.00 -0.06 0.00 0.00 57.16 58.64 1iuy n GLU 76 Cb 0.59 -5.25 0.00 0.00 -0.06 0.00 0.00 31.44 26.72 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 -1.67 -1.47 -4.55 4.31 4.02 -0.60 -4.55 117.16 112.64 1iuy n TYR 77 Ca 0.00 0.28 -0.28 0.00 -0.01 0.00 0.00 57.90 57.88 1iuy n TYR 77 Cb 0.50 0.74 -0.10 0.00 -0.02 0.00 0.00 39.34 40.46 1iuy n TYR 77 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 176.86 175.34 1iuy s LEU 78 N -5.90 2.82 -0.22 7.72 1.43 -1.17 -0.74 118.68 122.63 1iuy s LEU 78 Ca 0.00 -1.37 -0.28 0.00 -1.03 0.00 0.00 54.13 51.45 1iuy s LEU 78 Cb 0.00 -0.96 0.14 0.00 0.03 0.00 0.00 46.19 45.40 1iuy s LEU 78 CO 0.00 -0.54 1.09 0.00 0.23 0.00 0.00 176.35 177.13 1iuy s ALA 79 N -2.72 -1.99 0.72 4.21 0.00 -0.63 -4.01 121.76 117.34 1iuy s ALA 79 Ca 0.31 1.70 -0.11 0.00 0.00 0.00 0.00 51.96 53.86 1iuy s ALA 79 Cb 0.07 -1.07 0.03 0.00 0.00 0.00 0.00 23.12 22.15 1iuy s ALA 79 CO 0.16 -0.27 1.09 1.03 0.00 0.00 0.00 175.76 177.78 1iuy s ARG 80 N -0.72 2.70 0.18 0.00 0.52 -1.26 0.21 118.95 120.58 1iuy s ARG 80 Ca 0.02 0.52 -0.01 0.00 -0.52 0.00 0.00 55.73 55.74 1iuy s ARG 80 Cb -0.02 -2.00 -0.04 0.00 0.52 0.00 0.00 34.95 33.41 1iuy s ARG 80 CO -0.03 -1.16 0.37 0.95 0.02 0.00 0.00 175.30 175.45 1iuy s THR 81 N -3.30 5.22 0.14 0.02 -4.23 -0.63 -4.85 115.64 108.01 1iuy s THR 81 Ca 0.59 -0.34 -0.11 0.00 -1.18 0.00 0.00 61.69 60.65 1iuy s THR 81 Cb -0.12 -3.71 -0.04 0.00 1.34 0.00 0.00 72.50 69.97 1iuy s THR 81 CO 0.52 -0.12 1.47 1.55 -0.54 0.00 0.00 174.62 177.51 1iuy h PRO 82 N 2.19 0.95 -0.12 3.99 0.13 -1.97 -3.24 132.00 133.92 1iuy h PRO 82 Ca -0.48 -0.50 0.00 0.00 -0.87 0.00 0.00 66.00 64.15 1iuy h PRO 82 Cb 1.19 0.02 -0.01 0.00 0.13 0.00 0.00 31.00 32.33 1iuy h PRO 82 CO 0.69 1.16 0.08 1.49 -0.23 0.00 0.00 178.00 181.19 1iuy h GLU 83 N 0.77 0.16 -4.54 0.86 4.57 -2.00 -3.44 114.58 110.97 1iuy h GLU 83 Ca 0.06 -0.01 -0.27 0.00 -1.18 0.00 0.00 59.36 57.96 1iuy h GLU 83 Cb 0.99 -0.04 -0.21 0.00 -0.16 0.00 0.00 28.75 29.33 1iuy h GLU 83 CO 0.10 0.11 -0.73 -0.51 -1.18 0.00 0.00 179.01 176.80 1iuy s ASP 84 N -5.31 0.83 -0.41 1.04 1.11 -1.22 -5.04 116.67 107.67 1iuy s ASP 84 Ca -0.13 -0.54 0.04 0.00 0.18 0.00 0.00 52.55 52.10 1iuy s ASP 84 Cb 0.07 0.04 0.64 0.00 1.07 0.00 0.00 42.92 44.74 1iuy s ASP 84 CO 0.68 -0.20 1.85 0.54 1.18 0.00 0.00 175.17 179.22 1iuy n ARG 85 N 1.49 2.34 -0.46 8.23 1.74 -1.26 -3.11 116.66 125.63 1iuy n ARG 85 Ca -0.23 -2.83 0.05 0.00 -0.77 0.00 0.00 57.85 54.07 1iuy n ARG 85 Cb 0.55 -2.11 0.07 0.00 -1.02 0.00 0.00 32.46 29.95 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 -0.94 0.63 -3.74 5.56 5.02 -1.26 -4.97 118.16 118.47 1iuy n LYS 86 Ca 0.54 -1.92 -0.23 0.00 -2.02 0.00 0.00 58.31 54.69 1iuy n LYS 86 Cb 1.57 -0.92 -0.18 0.00 -0.02 0.00 0.00 35.03 35.49 1iuy n LYS 86 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1iuy s VAL 87 N -1.37 0.24 0.29 -0.18 1.01 -1.26 -0.28 120.40 118.85 1iuy s VAL 87 Ca 0.19 0.14 -0.01 0.00 0.00 0.00 0.00 61.98 62.31 1iuy s VAL 87 Cb 0.18 -0.47 -0.04 0.00 0.00 0.00 0.00 36.38 36.05 1iuy s VAL 87 CO -0.01 0.19 0.49 -0.31 0.00 0.00 0.00 175.10 175.45 1iuy s TYR 88 N 2.02 3.49 -0.02 5.22 2.02 0.82 -1.61 117.35 129.29 1iuy s TYR 88 Ca 0.04 0.38 -0.03 0.00 -0.37 0.00 0.00 57.07 57.10 1iuy s TYR 88 Cb -0.13 -1.91 0.00 0.00 -0.40 0.00 0.00 41.96 39.53 1iuy s TYR 88 CO -0.05 0.22 0.08 0.95 -1.57 0.00 0.00 175.55 175.18 1iuy s THR 89 N -2.12 0.03 -0.43 -0.71 -4.23 0.13 -1.77 115.64 106.54 1iuy s THR 89 Ca 0.40 -0.28 -0.29 0.00 -1.18 0.00 0.00 61.69 60.34 1iuy s THR 89 Cb -0.10 -0.21 0.02 0.00 1.34 0.00 0.00 72.50 73.55 1iuy s THR 89 CO 0.32 -0.16 1.26 -0.47 -0.54 0.00 0.00 174.62 175.03 1iuy s TYR 90 N -0.48 2.65 -0.37 3.99 5.04 -1.04 -1.61 117.35 125.52 1iuy s TYR 90 Ca -0.05 0.73 0.06 0.00 -2.44 0.00 0.00 57.07 55.37 1iuy s TYR 90 Cb -0.04 -4.31 0.48 0.00 0.35 0.00 0.00 41.96 38.45 1iuy s TYR 90 CO 0.00 -1.57 1.50 1.33 -1.34 0.00 0.00 175.55 175.47 1iuy n VAL 91 N 6.84 2.79 -0.76 3.14 0.24 0.08 -5.00 118.33 125.66 1iuy n VAL 91 Ca 0.14 -3.29 0.00 0.00 -2.04 0.00 0.00 64.34 59.15 1iuy n VAL 91 Cb 0.48 -0.78 0.00 0.00 -1.47 0.00 0.00 33.84 32.08 1iuy n VAL 91 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69