#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 1.55 -0.06 -5.12 0.00 -1.26 -5.03 121.76 111.84 1iuy s ALA 2 Ca 0.00 -1.16 0.02 0.00 0.00 0.00 0.00 51.96 50.82 1iuy s ALA 2 Cb 0.00 -2.80 0.07 0.00 0.00 0.00 0.00 23.12 20.40 1iuy s ALA 2 CO 0.00 -2.98 0.90 0.00 0.00 0.00 0.00 175.76 173.68 1iuy n ALA 3 N -4.22 2.39 -2.61 0.00 0.00 -1.26 -5.13 120.51 109.69 1iuy n ALA 3 Ca 0.15 -0.59 -0.38 0.00 0.00 0.00 0.00 53.44 52.63 1iuy n ALA 3 Cb 0.59 -0.41 -0.06 0.00 0.00 0.00 0.00 19.45 19.57 1iuy n ALA 3 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.50 177.71 1iuy s LYS 4 N 0.02 4.02 0.47 0.00 2.20 -1.26 -4.95 119.74 120.25 1iuy s LYS 4 Ca 0.02 0.32 0.00 0.00 -0.36 0.00 0.00 55.97 55.94 1iuy s LYS 4 Cb 0.08 -3.29 0.00 0.00 -1.51 0.00 0.00 37.83 33.10 1iuy s LYS 4 CO -0.02 0.52 0.00 1.04 -0.36 0.00 0.00 175.35 176.53 1iuy n GLN 5 N 2.48 -3.09 0.00 4.03 6.02 -1.26 -5.01 117.38 120.55 1iuy n GLN 5 Ca -0.13 2.30 0.00 0.00 -0.01 0.00 0.00 57.00 59.16 1iuy n GLN 5 Cb 0.52 -3.70 0.00 0.00 1.02 0.00 0.00 30.24 28.09 1iuy n GLN 5 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1iuy n GLY 6 N -4.29 1.95 3.96 1.08 0.00 -1.26 -5.14 105.19 101.50 1iuy n GLY 6 Ca -0.04 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.77 1iuy n GLY 6 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1iuy s GLU 7 N -0.33 2.79 0.02 1.61 2.02 -1.26 -5.12 118.70 118.43 1iuy s GLU 7 Ca 0.00 -0.66 0.03 0.00 0.02 0.00 0.00 54.97 54.35 1iuy s GLU 7 Cb 0.00 -2.53 -0.01 0.00 0.10 0.00 0.00 34.13 31.68 1iuy s GLU 7 CO 0.00 -0.49 -0.08 -1.54 0.02 0.00 0.00 175.26 173.17 1iuy s SER 8 N -4.33 0.96 -0.43 -0.19 1.04 -1.26 -5.08 113.70 104.42 1iuy s SER 8 Ca 0.53 -0.33 0.04 0.00 0.48 0.00 0.00 55.95 56.67 1iuy s SER 8 Cb -0.10 -0.05 0.28 0.00 0.10 0.00 0.00 66.02 66.25 1iuy s SER 8 CO 0.38 -0.03 1.09 0.47 0.98 0.00 0.00 173.24 176.13 1iuy n ASP 9 N 2.21 -2.20 -3.07 7.02 8.00 -1.26 -5.16 116.55 122.08 1iuy n ASP 9 Ca -0.17 -2.90 0.00 0.00 0.71 0.00 0.00 54.79 52.43 1iuy n ASP 9 Cb 0.56 1.54 0.00 0.00 -0.02 0.00 0.00 41.12 43.20 1iuy n ASP 9 CO 0.00 0.00 0.00 -2.65 -0.39 0.00 0.00 177.20 174.16 1iuy n PRO 10 N 1.14 -0.62 -1.21 -0.24 -0.02 -1.26 -4.85 135.00 127.94 1iuy n PRO 10 Ca 0.05 0.00 -0.30 0.00 -2.02 0.00 0.00 63.50 61.23 1iuy n PRO 10 Cb 0.68 0.00 0.07 0.00 -0.02 0.00 0.00 33.50 34.23 1iuy n PRO 10 CO 0.00 0.00 0.00 -1.91 1.98 0.00 0.00 175.50 175.57 1iuy n GLU 11 N -1.27 2.44 -0.69 -0.52 4.07 -1.26 -5.00 120.64 118.41 1iuy n GLU 11 Ca 0.00 -2.81 -0.31 0.00 -0.06 0.00 0.00 57.16 53.98 1iuy n GLU 11 Cb 0.00 -2.10 0.17 0.00 -0.06 0.00 0.00 31.44 29.45 1iuy n GLU 11 CO 0.00 0.00 0.00 0.50 -0.06 0.00 0.00 177.13 177.57 1iuy s ARG 12 N -3.27 1.00 -0.11 5.31 6.06 -1.26 -4.59 118.95 122.10 1iuy s ARG 12 Ca 0.55 1.56 -0.08 0.00 -2.50 0.00 0.00 55.73 55.27 1iuy s ARG 12 Cb 0.44 -1.72 0.03 0.00 0.06 0.00 0.00 34.95 33.75 1iuy s ARG 12 CO -0.01 -2.65 0.16 1.17 -2.50 0.00 0.00 175.30 171.47 1iuy n LYS 13 N -4.24 -4.88 -2.68 5.12 4.81 -1.26 -5.04 118.16 109.99 1iuy n LYS 13 Ca 0.12 3.61 -0.05 0.00 -0.87 0.00 0.00 58.31 61.12 1iuy n LYS 13 Cb 0.52 -4.96 0.06 0.00 0.02 0.00 0.00 35.03 30.67 1iuy n LYS 13 CO 0.00 0.00 0.00 -1.91 1.17 0.00 0.00 177.40 176.66 1iuy n GLU 14 N 1.76 0.61 -2.15 1.64 2.13 -1.26 -5.00 120.64 118.37 1iuy n GLU 14 Ca -0.27 -1.22 -0.04 0.00 0.66 0.00 0.00 57.16 56.30 1iuy n GLU 14 Cb 0.41 -0.18 0.05 0.00 0.27 0.00 0.00 31.44 31.99 1iuy n GLU 14 CO 0.00 0.00 0.00 2.41 -0.41 0.00 0.00 177.13 179.13 1iuy n THR 15 N -0.25 1.37 -2.99 6.31 -1.04 -1.26 -4.95 114.28 111.47 1iuy n THR 15 Ca -0.12 -2.83 -0.01 0.00 -2.04 0.00 0.00 64.05 59.05 1iuy n THR 15 Cb 0.74 0.55 0.00 0.00 -1.82 0.00 0.00 70.33 69.79 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 -2.89 0.87 -0.23 -2.82 3.52 -1.26 -5.02 118.95 111.11 1iuy s ARG 16 Ca 0.35 -0.57 -0.12 0.00 -0.13 0.00 0.00 55.73 55.26 1iuy s ARG 16 Cb 0.36 0.03 -0.17 0.00 -1.56 0.00 0.00 34.95 33.61 1iuy s ARG 16 CO -0.05 -1.16 -0.04 0.94 -0.81 0.00 0.00 175.30 174.17 1iuy n GLN 17 N 3.74 0.62 -3.60 5.12 0.00 -1.26 -5.06 117.38 116.93 1iuy n GLN 17 Ca 0.13 0.34 -0.07 0.00 -0.00 0.00 0.00 57.00 57.41 1iuy n GLN 17 Cb 0.57 -1.61 -0.05 0.00 0.00 0.00 0.00 30.24 29.16 1iuy n GLN 17 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.06 177.21 1iuy s LYS 18 N -2.47 0.36 -0.08 3.69 -0.14 -1.26 -5.07 119.74 114.77 1iuy s LYS 18 Ca -0.32 0.07 0.03 0.00 -1.36 0.00 0.00 55.97 54.39 1iuy s LYS 18 Cb 0.10 0.17 -0.07 0.00 -1.68 0.00 0.00 37.83 36.35 1iuy s LYS 18 CO 0.59 -0.11 -0.03 0.28 -0.76 0.00 0.00 175.35 175.31 1iuy n VAL 19 N 0.59 0.47 -2.17 3.17 0.31 -1.26 -4.93 118.33 114.51 1iuy n VAL 19 Ca -0.05 -0.22 -0.40 0.00 -0.01 0.00 0.00 64.34 63.65 1iuy n VAL 19 Cb 0.58 -0.81 -0.03 0.00 -0.91 0.00 0.00 33.84 32.68 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 -4.39 5.66 0.20 4.52 2.15 -1.26 -4.96 116.67 118.59 1iuy s ASP 20 Ca -0.08 0.40 0.05 0.00 0.43 0.00 0.00 52.55 53.35 1iuy s ASP 20 Cb 0.02 -2.54 -0.05 0.00 -0.30 0.00 0.00 42.92 40.06 1iuy s ASP 20 CO 0.22 -2.06 -0.06 -0.62 -0.17 0.00 0.00 175.17 172.49 1iuy s ASP 21 N 6.47 1.99 -0.08 -0.34 -1.08 -1.26 -5.15 116.67 117.21 1iuy s ASP 21 Ca 0.62 -1.12 0.02 0.00 -0.52 0.00 0.00 52.55 51.56 1iuy s ASP 21 Cb -0.13 -0.03 0.01 0.00 -1.46 0.00 0.00 42.92 41.31 1iuy s ASP 21 CO 0.23 -0.39 -0.14 -1.81 0.52 0.00 0.00 175.17 173.58 1iuy s ASP 22 N -3.27 2.14 0.00 -0.34 1.01 -1.26 -4.97 116.67 109.97 1iuy s ASP 22 Ca 0.23 -0.37 0.00 0.00 0.71 0.00 0.00 52.55 53.13 1iuy s ASP 22 Cb 0.04 -0.97 0.00 0.00 1.01 0.00 0.00 42.92 43.00 1iuy s ASP 22 CO 0.06 0.04 0.00 0.54 0.21 0.00 0.00 175.17 176.01 1iuy n ARG 23 N 3.93 0.00 -0.98 8.23 1.74 -1.26 -4.93 116.66 123.39 1iuy n ARG 23 Ca -0.21 0.00 -0.06 0.00 -0.77 0.00 0.00 57.85 56.81 1iuy n ARG 23 Cb 0.52 0.00 0.28 0.00 -1.02 0.00 0.00 32.46 32.24 1iuy n ARG 23 CO 0.00 0.00 0.00 0.36 -1.52 0.00 0.00 177.63 176.47 1iuy n LYS 24 N -2.38 3.34 0.00 5.56 2.85 -1.26 -4.33 118.16 121.95 1iuy n LYS 24 Ca 0.00 -3.08 0.00 0.00 -1.05 0.00 0.00 58.31 54.18 1iuy n LYS 24 Cb 0.00 -2.15 0.00 0.00 -0.65 0.00 0.00 35.03 32.23 1iuy n LYS 24 CO 0.00 0.00 0.00 1.58 -0.05 0.00 0.00 177.40 178.93 1iuy n HIS 25 N -0.38 0.00 -0.28 5.58 -0.00 -1.26 -4.42 115.22 114.47 1iuy n HIS 25 Ca 0.41 0.00 0.01 0.00 0.46 0.00 0.00 57.72 58.60 1iuy n HIS 25 Cb 1.34 0.00 0.14 0.00 -0.12 0.00 0.00 29.99 31.36 1iuy n HIS 25 CO 0.00 0.00 0.00 1.49 0.46 0.00 0.00 176.34 178.29 1iuy h GLU 26 N 0.00 0.75 -0.07 1.57 4.81 -1.92 0.36 114.58 120.07 1iuy h GLU 26 Ca 0.00 -0.05 -0.24 0.00 -0.13 0.00 0.00 59.36 58.95 1iuy h GLU 26 Cb 0.96 -0.17 0.01 0.00 0.63 0.00 0.00 28.75 30.18 1iuy h GLU 26 CO 0.00 0.50 -0.90 0.82 -0.73 0.00 0.00 179.01 178.70 1iuy h ILE 27 N 0.77 1.30 -0.34 2.32 2.04 -1.85 -2.83 117.51 118.92 1iuy h ILE 27 Ca 0.37 -2.14 -0.03 0.00 1.00 0.00 0.00 64.86 64.06 1iuy h ILE 27 Cb 0.29 2.19 -0.01 0.00 -0.74 0.00 0.00 36.82 38.55 1iuy h ILE 27 CO -0.22 0.66 0.09 -0.08 0.00 0.00 0.00 178.15 178.60 1iuy h GLU 28 N 0.44 0.54 -0.13 2.37 4.81 -1.62 -2.64 114.58 118.35 1iuy h GLU 28 Ca -0.08 -0.13 -0.03 0.00 -0.13 0.00 0.00 59.36 58.99 1iuy h GLU 28 Cb 1.53 -0.07 -0.01 0.00 0.63 0.00 0.00 28.75 30.83 1iuy h GLU 28 CO 0.18 0.59 -0.06 0.00 -0.73 0.00 0.00 179.01 178.98 1iuy h ALA 29 N 0.93 1.65 -0.55 2.92 0.00 -0.37 -2.29 119.26 121.56 1iuy h ALA 29 Ca 0.11 -0.14 -0.07 0.00 0.00 0.00 0.00 54.91 54.81 1iuy h ALA 29 Cb 0.28 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 1iuy h ALA 29 CO -0.00 0.26 0.06 0.00 0.00 0.00 0.00 179.25 179.57 1iuy h ALA 30 N 1.75 1.08 -0.61 0.00 0.00 -1.21 -0.27 119.26 120.00 1iuy h ALA 30 Ca 0.04 -0.25 -0.04 0.00 0.00 0.00 0.00 54.91 54.66 1iuy h ALA 30 Cb 0.24 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.79 1iuy h ALA 30 CO 0.01 0.59 0.23 0.82 0.00 0.00 0.00 179.25 180.90 1iuy h ILE 31 N 0.84 1.23 0.00 0.00 2.04 -1.17 -0.34 117.51 120.12 1iuy h ILE 31 Ca 0.17 -0.75 -0.14 0.00 1.00 0.00 0.00 64.86 65.14 1iuy h ILE 31 Cb 0.41 0.59 -0.02 0.00 -0.74 0.00 0.00 36.82 37.06 1iuy h ILE 31 CO 0.01 0.29 -0.67 0.58 0.00 0.00 0.00 178.15 178.37 1iuy h VAL 32 N 0.85 1.46 -0.02 1.67 2.07 -1.39 -1.72 116.25 119.17 1iuy h VAL 32 Ca 0.20 -2.30 -0.01 0.00 0.82 0.00 0.00 66.70 65.41 1iuy h VAL 32 Cb 0.23 2.25 -0.00 0.00 -1.52 0.00 0.00 31.29 32.24 1iuy h VAL 32 CO -0.01 0.65 -0.03 -0.09 0.02 0.00 0.00 177.57 178.11 1iuy h ARG 33 N 0.00 0.05 -0.22 1.57 1.12 -0.68 -2.19 114.38 114.04 1iuy h ARG 33 Ca -0.01 -0.03 -0.04 0.00 -1.11 0.00 0.00 59.98 58.79 1iuy h ARG 33 Cb 1.19 0.00 -0.01 0.00 -0.01 0.00 0.00 29.97 31.15 1iuy h ARG 33 CO 0.09 0.57 -0.02 0.82 -3.11 0.00 0.00 179.97 178.31 1iuy h ILE 34 N -0.46 1.27 -0.05 1.20 2.04 -1.11 -2.84 117.51 117.56 1iuy h ILE 34 Ca 0.00 -0.95 0.01 0.00 1.00 0.00 0.00 64.86 64.92 1iuy h ILE 34 Cb 0.56 1.47 -0.00 0.00 -0.74 0.00 0.00 36.82 38.10 1iuy h ILE 34 CO 0.01 0.29 0.03 0.24 0.00 0.00 0.00 178.15 178.72 1iuy h MET 35 N 0.14 0.00 -0.19 2.37 2.86 -1.39 0.87 114.93 119.59 1iuy h MET 35 Ca 0.06 0.00 -0.04 0.00 -2.06 0.00 0.00 59.70 57.66 1iuy h MET 35 Cb 0.45 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.09 1iuy h MET 35 CO 0.02 0.00 -0.06 -0.22 1.06 0.00 0.00 176.91 177.71 1iuy h LYS 36 N 0.00 0.30 0.00 1.72 3.64 -1.14 0.66 116.57 121.75 1iuy h LYS 36 Ca 0.02 -0.06 -0.39 0.00 -1.27 0.00 0.00 60.65 58.96 1iuy h LYS 36 Cb 0.09 -0.05 -0.06 0.00 -0.41 0.00 0.00 32.23 31.80 1iuy h LYS 36 CO -0.00 0.37 -2.37 0.45 -2.27 0.00 0.00 179.45 175.64 1iuy n SER 37 N -4.31 1.98 0.12 4.20 2.88 -0.45 -4.52 113.62 113.51 1iuy n SER 37 Ca -0.00 0.09 -0.03 0.00 -1.33 0.00 0.00 58.87 57.60 1iuy n SER 37 Cb 0.23 -0.55 0.15 0.00 -0.75 0.00 0.00 64.21 63.29 1iuy n SER 37 CO 0.00 0.00 0.00 0.03 -1.23 0.00 0.00 175.04 173.84 1iuy h ARG 38 N -0.44 0.09 0.00 -1.46 2.47 0.65 -3.46 114.38 112.22 1iuy h ARG 38 Ca -0.58 -0.07 0.00 0.00 -1.26 0.00 0.00 59.98 58.07 1iuy h ARG 38 Cb 1.69 0.01 0.00 0.00 -1.65 0.00 0.00 29.97 30.02 1iuy h ARG 38 CO -0.23 0.68 0.00 1.63 0.56 0.00 0.00 179.97 182.61 1iuy n LYS 39 N -3.83 0.00 -3.29 0.04 4.01 0.23 -4.50 118.16 110.82 1iuy n LYS 39 Ca -0.02 0.00 -0.44 0.00 -0.51 0.00 0.00 58.31 57.34 1iuy n LYS 39 Cb 0.62 0.00 -0.07 0.00 -0.51 0.00 0.00 35.03 35.07 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 3.05 0.06 1.97 2.20 -1.26 -2.21 119.74 123.55 1iuy s LYS 40 Ca 0.00 -1.11 0.05 0.00 -0.36 0.00 0.00 55.97 54.55 1iuy s LYS 40 Cb 0.00 -4.10 -0.03 0.00 -1.51 0.00 0.00 37.83 32.19 1iuy s LYS 40 CO 0.00 -1.08 -0.14 1.41 -0.36 0.00 0.00 175.35 175.17 1iuy s MET 41 N 2.08 0.86 0.94 4.03 1.75 -0.73 -4.99 119.30 123.24 1iuy s MET 41 Ca 0.09 -0.90 -0.15 0.00 -1.25 0.00 0.00 55.69 53.48 1iuy s MET 41 Cb -0.21 -0.88 0.18 0.00 2.84 0.00 0.00 34.83 36.76 1iuy s MET 41 CO 0.09 0.20 1.28 -0.65 -0.65 0.00 0.00 175.02 175.29 1iuy s GLN 42 N -1.57 0.83 -0.02 4.11 -0.21 -1.26 -0.35 119.66 121.19 1iuy s GLN 42 Ca -0.01 -0.26 -0.15 0.00 0.02 0.00 0.00 55.36 54.96 1iuy s GLN 42 Cb -0.09 -1.85 -0.08 0.00 1.00 0.00 0.00 33.01 31.98 1iuy s GLN 42 CO 0.02 -2.31 0.68 1.25 -2.12 0.00 0.00 175.29 172.82 1iuy h HIS 43 N -1.57 -0.49 -0.82 0.91 -0.00 -1.86 -2.03 115.15 109.28 1iuy h HIS 43 Ca -0.45 -0.01 0.05 0.00 -0.00 0.00 0.00 60.37 59.96 1iuy h HIS 43 Cb 1.26 0.16 -0.05 0.00 -0.00 0.00 0.00 27.41 28.78 1iuy h HIS 43 CO -0.86 -0.31 0.52 -0.97 -0.00 0.00 0.00 177.93 176.31 1iuy h ASN 44 N -0.99 0.83 -0.98 3.26 -1.24 -1.96 -1.12 115.58 113.38 1iuy h ASN 44 Ca -0.05 0.01 0.01 0.00 0.71 0.00 0.00 56.30 56.97 1iuy h ASN 44 Cb 0.41 -0.17 -0.05 0.00 0.73 0.00 0.00 38.32 39.24 1iuy h ASN 44 CO 0.09 0.55 0.65 0.58 -1.29 0.00 0.00 177.43 178.01 1iuy h VAL 45 N 0.97 1.25 -0.37 2.57 2.07 -1.96 0.24 116.25 121.03 1iuy h VAL 45 Ca 0.34 -0.45 -0.12 0.00 0.82 0.00 0.00 66.70 67.29 1iuy h VAL 45 Cb 0.09 -0.19 -0.01 0.00 -1.52 0.00 0.00 31.29 29.65 1iuy h VAL 45 CO -0.14 0.24 -0.25 0.25 0.02 0.00 0.00 177.57 177.69 1iuy h LEU 46 N 1.32 0.75 0.09 2.57 5.85 -0.57 -2.03 115.31 123.30 1iuy h LEU 46 Ca 0.36 -0.28 -0.00 0.00 0.84 0.00 0.00 57.88 58.80 1iuy h LEU 46 Cb -0.15 -0.21 0.00 0.00 0.37 0.00 0.00 40.66 40.68 1iuy h LEU 46 CO -0.08 0.97 -0.04 0.58 -0.34 0.00 0.00 178.44 179.53 1iuy h VAL 47 N 0.64 1.16 -0.10 1.05 2.07 -0.56 -0.94 116.25 119.56 1iuy h VAL 47 Ca 0.09 -1.19 0.03 0.00 0.82 0.00 0.00 66.70 66.44 1iuy h VAL 47 Cb 0.75 1.88 -0.00 0.00 -1.52 0.00 0.00 31.29 32.40 1iuy h VAL 47 CO 0.06 0.28 0.10 0.00 0.02 0.00 0.00 177.57 178.03 1iuy h ALA 48 N 0.10 1.76 0.00 1.67 0.00 -0.57 -0.58 119.26 121.64 1iuy h ALA 48 Ca -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1iuy h ALA 48 Cb 0.55 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.35 1iuy h ALA 48 CO 0.02 -0.15 -0.10 0.93 0.00 0.00 0.00 179.25 179.95 1iuy h GLU 49 N 0.00 0.00 -0.54 0.00 4.39 -1.33 -2.66 114.58 114.45 1iuy h GLU 49 Ca 0.05 0.00 0.16 0.00 0.34 0.00 0.00 59.36 59.90 1iuy h GLU 49 Cb 0.25 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 28.88 1iuy h GLU 49 CO -0.00 0.00 0.48 0.28 -1.16 0.00 0.00 179.01 178.61 1iuy h VAL 50 N -0.77 0.48 0.00 3.13 2.07 -1.09 0.68 116.25 120.75 1iuy h VAL 50 Ca 0.00 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.51 1iuy h VAL 50 Cb 0.10 0.64 -0.00 0.00 -1.52 0.00 0.00 31.29 30.51 1iuy h VAL 50 CO 0.00 0.00 -0.05 0.74 0.02 0.00 0.00 177.57 178.28 1iuy h THR 51 N 0.00 0.95 -0.58 2.57 2.02 -1.24 -2.91 112.91 113.72 1iuy h THR 51 Ca 0.26 -1.72 -0.08 0.00 0.77 0.00 0.00 66.41 65.63 1iuy h THR 51 Cb 1.21 1.81 -0.02 0.00 -1.74 0.00 0.00 68.15 69.40 1iuy h THR 51 CO -0.00 0.32 0.03 -0.61 0.37 0.00 0.00 175.52 175.63 1iuy h GLN 52 N -1.00 0.98 -0.66 6.66 5.75 -1.03 -2.32 115.11 123.48 1iuy h GLN 52 Ca -0.01 -0.28 -0.05 0.00 -0.15 0.00 0.00 58.65 58.16 1iuy h GLN 52 Cb 0.56 -0.11 -0.03 0.00 1.07 0.00 0.00 27.48 28.98 1iuy h GLN 52 CO -0.01 0.94 0.20 1.96 -2.65 0.00 0.00 178.83 179.28 1iuy h GLN 53 N 0.90 1.03 -1.03 1.69 4.20 0.19 -2.69 115.11 119.40 1iuy h GLN 53 Ca 0.17 -0.23 -0.52 0.00 0.06 0.00 0.00 58.65 58.14 1iuy h GLN 53 Cb 0.48 -0.15 -0.27 0.00 0.30 0.00 0.00 27.48 27.84 1iuy h GLN 53 CO 0.02 0.90 0.66 1.28 -0.67 0.00 0.00 178.83 181.02 1iuy n LEU 54 N -4.33 6.74 -1.71 1.46 4.77 -1.10 -4.40 117.00 118.43 1iuy n LEU 54 Ca 0.04 -3.63 -0.15 0.00 -0.03 0.00 0.00 56.01 52.25 1iuy n LEU 54 Cb 0.22 -0.87 0.19 0.00 -2.33 0.00 0.00 43.42 40.63 1iuy n LEU 54 CO 0.41 1.14 0.99 0.29 -1.33 0.00 0.00 177.39 178.89 1iuy n LYS 55 N -0.88 2.05 -0.03 3.23 5.02 -0.89 -3.99 118.16 122.67 1iuy n LYS 55 Ca 0.55 -3.11 -0.05 0.00 -2.02 0.00 0.00 58.31 53.67 1iuy n LYS 55 Cb 1.25 -2.00 -0.02 0.00 -0.02 0.00 0.00 35.03 34.23 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 -1.14 2.34 0.03 7.82 0.00 -1.26 -4.79 120.51 123.51 1iuy n ALA 56 Ca 0.47 -0.23 -0.18 0.00 0.00 0.00 0.00 53.44 53.50 1iuy n ALA 56 Cb 1.35 0.41 -0.14 0.00 0.00 0.00 0.00 19.45 21.07 1iuy n ALA 56 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.50 177.41 1iuy h ARG 57 N -0.12 0.25 0.00 0.00 2.43 -1.91 -3.49 114.38 111.53 1iuy h ARG 57 Ca -0.14 -0.42 -0.30 0.00 -0.81 0.00 0.00 59.98 58.31 1iuy h ARG 57 Cb 1.15 0.16 -0.08 0.00 -0.42 0.00 0.00 29.97 30.78 1iuy h ARG 57 CO -0.06 1.10 -0.22 1.97 -1.51 0.00 0.00 179.97 181.24 1iuy n PHE 58 N -3.43 -1.15 -3.92 2.20 -1.74 -1.26 -5.13 117.46 103.04 1iuy n PHE 58 Ca -0.23 -2.23 -0.30 0.00 -0.56 0.00 0.00 57.45 54.13 1iuy n PHE 58 Cb 1.05 0.42 -0.14 0.00 1.52 0.00 0.00 39.48 42.34 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 4.15 0.00 5.98 1.02 -1.26 -3.96 118.68 124.61 1iuy s LEU 59 Ca 0.29 -3.01 0.00 0.00 0.02 0.00 0.00 54.13 51.43 1iuy s LEU 59 Cb -0.00 -1.57 0.00 0.00 0.02 0.00 0.00 46.19 44.63 1iuy s LEU 59 CO 0.21 -0.23 0.00 -0.81 0.02 0.00 0.00 176.35 175.54 1iuy n PRO 60 N 3.11 -0.61 -3.65 1.29 -0.04 -1.26 -5.11 135.00 128.72 1iuy n PRO 60 Ca 0.06 0.00 -0.12 0.00 -0.04 0.00 0.00 63.50 63.40 1iuy n PRO 60 Cb 0.32 0.00 -0.08 0.00 -0.04 0.00 0.00 33.50 33.71 1iuy n PRO 60 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1iuy s SER 61 N -1.38 -0.74 0.56 3.54 0.15 -1.26 -5.03 113.70 109.53 1iuy s SER 61 Ca 0.00 1.36 0.29 0.00 0.70 0.00 0.00 55.95 58.30 1iuy s SER 61 Cb 0.00 1.34 1.46 0.00 -1.71 0.00 0.00 66.02 67.11 1iuy s SER 61 CO 0.00 -0.23 1.92 -0.65 1.20 0.00 0.00 173.24 175.48 1iuy h PRO 62 N 5.63 0.00 -0.33 5.44 0.11 -1.98 -2.67 132.00 138.20 1iuy h PRO 62 Ca -0.29 0.00 0.05 0.00 0.11 0.00 0.00 66.00 65.86 1iuy h PRO 62 Cb 1.18 0.00 -0.08 0.00 0.11 0.00 0.00 31.00 32.21 1iuy h PRO 62 CO 0.11 0.00 -0.54 0.28 -0.21 0.00 0.00 178.00 177.65 1iuy h VAL 63 N 0.00 0.02 -0.22 3.15 2.07 -2.00 0.57 116.25 119.84 1iuy h VAL 63 Ca 0.29 0.00 -0.12 0.00 0.82 0.00 0.00 66.70 67.69 1iuy h VAL 63 Cb 1.30 0.02 -0.01 0.00 -1.52 0.00 0.00 31.29 31.07 1iuy h VAL 63 CO -0.00 0.00 -0.36 -0.37 0.02 0.00 0.00 177.57 176.86 1iuy h VAL 64 N -0.44 1.29 -0.23 2.57 -1.51 -1.92 -3.12 116.25 112.89 1iuy h VAL 64 Ca 0.07 -1.48 0.01 0.00 -1.23 0.00 0.00 66.70 64.07 1iuy h VAL 64 Cb 0.62 1.52 -0.02 0.00 -2.13 0.00 0.00 31.29 31.29 1iuy h VAL 64 CO -0.55 0.46 0.13 0.40 -1.23 0.00 0.00 177.57 176.78 1iuy h ILE 65 N 0.40 1.02 -0.59 7.19 2.04 -1.10 -1.75 117.51 124.72 1iuy h ILE 65 Ca 0.04 -0.09 0.09 0.00 1.00 0.00 0.00 64.86 65.89 1iuy h ILE 65 Cb 0.82 0.72 -0.07 0.00 -0.74 0.00 0.00 36.82 37.56 1iuy h ILE 65 CO 0.07 0.05 0.23 0.11 0.00 0.00 0.00 178.15 178.61 1iuy h LYS 66 N 0.28 0.41 -0.72 2.37 1.57 0.14 -0.90 116.57 119.72 1iuy h LYS 66 Ca 0.09 -0.02 -0.02 0.00 -1.87 0.00 0.00 60.65 58.83 1iuy h LYS 66 Cb -0.00 -0.09 -0.03 0.00 0.08 0.00 0.00 32.23 32.18 1iuy h LYS 66 CO -0.05 0.27 0.37 -0.22 -0.57 0.00 0.00 179.45 179.25 1iuy h LYS 67 N 0.42 1.02 -0.86 3.15 3.64 -1.46 -2.56 116.57 119.91 1iuy h LYS 67 Ca 0.29 -0.13 -0.02 0.00 -1.27 0.00 0.00 60.65 59.52 1iuy h LYS 67 Cb 0.34 -0.19 -0.04 0.00 -0.41 0.00 0.00 32.23 31.93 1iuy h LYS 67 CO -0.28 0.78 0.46 0.00 -2.27 0.00 0.00 179.45 178.13 1iuy h ARG 68 N 0.99 1.21 0.34 1.90 2.47 -0.41 -2.34 114.38 118.55 1iuy h ARG 68 Ca 0.25 -0.15 -0.02 0.00 -1.26 0.00 0.00 59.98 58.80 1iuy h ARG 68 Cb 0.08 -0.23 0.00 0.00 -1.65 0.00 0.00 29.97 28.17 1iuy h ARG 68 CO -0.04 0.90 -0.16 0.82 0.56 0.00 0.00 179.97 182.05 1iuy h ILE 69 N 1.21 0.67 -0.27 2.04 2.04 -0.85 0.14 117.51 122.49 1iuy h ILE 69 Ca 0.30 -0.00 0.08 0.00 1.00 0.00 0.00 64.86 66.23 1iuy h ILE 69 Cb 0.05 0.67 -0.01 0.00 -0.74 0.00 0.00 36.82 36.79 1iuy h ILE 69 CO -0.05 0.00 0.20 -0.08 0.00 0.00 0.00 178.15 178.22 1iuy h GLU 70 N -0.46 0.00 0.00 2.37 4.57 -1.34 -0.70 114.58 119.02 1iuy h GLU 70 Ca -0.05 0.00 -0.20 0.00 -1.18 0.00 0.00 59.36 57.94 1iuy h GLU 70 Cb 0.35 0.00 -0.03 0.00 -0.16 0.00 0.00 28.75 28.91 1iuy h GLU 70 CO 0.08 0.00 -1.07 0.78 -1.18 0.00 0.00 179.01 177.62 1iuy h GLY 71 N 0.00 0.00 0.93 1.92 0.00 -0.85 -3.26 103.07 101.81 1iuy h GLY 71 Ca 0.13 0.00 -0.12 0.00 0.00 0.00 0.00 47.33 47.34 1iuy h GLY 71 CO -0.00 0.00 -0.31 1.41 0.00 0.00 0.00 176.54 177.64 1iuy h LEU 72 N 0.00 0.69 -1.19 3.11 3.38 0.75 -2.34 115.31 119.71 1iuy h LEU 72 Ca -0.08 -0.50 -0.00 0.00 0.09 0.00 0.00 57.88 57.39 1iuy h LEU 72 Cb 1.71 -0.20 -0.04 0.00 0.09 0.00 0.00 40.66 42.23 1iuy h LEU 72 CO 0.10 1.05 0.45 0.40 0.09 0.00 0.00 178.44 180.53 1iuy h ILE 73 N 0.35 1.21 0.00 1.22 2.04 -1.50 -0.33 117.51 120.50 1iuy h ILE 73 Ca 0.03 -0.45 -0.01 0.00 1.00 0.00 0.00 64.86 65.44 1iuy h ILE 73 Cb 0.89 0.15 -0.00 0.00 -0.74 0.00 0.00 36.82 37.12 1iuy h ILE 73 CO 0.07 0.21 -0.04 -0.08 0.00 0.00 0.00 178.15 178.32 1iuy h GLU 74 N 1.02 0.00 -0.68 2.37 4.81 -1.58 -2.95 114.58 117.57 1iuy h GLU 74 Ca 0.27 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.50 1iuy h GLU 74 Cb -0.05 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.33 1iuy h GLU 74 CO -0.05 0.04 0.00 0.54 -0.73 0.00 0.00 179.01 178.80 1iuy n ARG 75 N -3.12 3.35 -2.16 1.92 1.74 -0.44 -4.88 116.66 113.07 1iuy n ARG 75 Ca 0.02 -2.04 -0.21 0.00 -0.77 0.00 0.00 57.85 54.85 1iuy n ARG 75 Cb 0.42 -1.90 -0.03 0.00 -1.02 0.00 0.00 32.46 29.92 1iuy n ARG 75 CO 0.00 0.00 0.00 0.39 -1.52 0.00 0.00 177.63 176.50 1iuy n GLU 76 N 0.51 -1.60 -0.12 5.56 1.02 -1.11 -4.87 120.64 120.03 1iuy n GLU 76 Ca 0.18 1.07 -0.25 0.00 -0.02 0.00 0.00 57.16 58.14 1iuy n GLU 76 Cb 0.80 -5.65 -0.11 0.00 -0.02 0.00 0.00 31.44 26.46 1iuy n GLU 76 CO 0.00 0.00 0.00 0.66 1.18 0.00 0.00 177.13 178.97 1iuy n TYR 77 N -3.54 0.56 -4.52 -0.32 4.01 -0.26 -4.32 117.16 108.77 1iuy n TYR 77 Ca -0.24 0.24 -0.25 0.00 -0.16 0.00 0.00 57.90 57.49 1iuy n TYR 77 Cb 0.69 -1.06 -0.10 0.00 -0.31 0.00 0.00 39.34 38.56 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 -7.67 2.68 0.05 7.72 1.43 -1.16 -2.71 118.68 119.02 1iuy s LEU 78 Ca -0.33 -1.15 0.00 0.00 -1.03 0.00 0.00 54.13 51.62 1iuy s LEU 78 Cb 0.10 -1.01 -0.03 0.00 0.03 0.00 0.00 46.19 45.28 1iuy s LEU 78 CO 0.55 -0.14 -0.05 0.00 0.23 0.00 0.00 176.35 176.94 1iuy s ALA 79 N -2.60 0.46 0.34 4.21 0.00 0.10 -4.19 121.76 120.08 1iuy s ALA 79 Ca 0.32 -0.92 -0.01 0.00 0.00 0.00 0.00 51.96 51.34 1iuy s ALA 79 Cb 0.00 0.16 -0.04 0.00 0.00 0.00 0.00 23.12 23.25 1iuy s ALA 79 CO 0.16 -0.20 0.55 1.03 0.00 0.00 0.00 175.76 177.30 1iuy s ARG 80 N -2.56 3.51 -0.17 0.00 0.52 -1.26 0.11 118.95 119.10 1iuy s ARG 80 Ca -0.04 -0.25 -0.17 0.00 -0.52 0.00 0.00 55.73 54.75 1iuy s ARG 80 Cb -0.02 -2.65 -0.04 0.00 0.52 0.00 0.00 34.95 32.75 1iuy s ARG 80 CO -0.04 0.15 0.44 0.95 0.02 0.00 0.00 175.30 176.83 1iuy s THR 81 N -2.28 5.18 0.54 0.02 -4.23 -1.07 -4.88 115.64 108.93 1iuy s THR 81 Ca 0.41 0.83 0.27 0.00 -1.18 0.00 0.00 61.69 62.02 1iuy s THR 81 Cb -0.10 -3.78 0.40 0.00 1.34 0.00 0.00 72.50 70.37 1iuy s THR 81 CO 0.35 0.27 1.98 -0.65 -0.54 0.00 0.00 174.62 176.03 1iuy h PRO 82 N 7.14 0.00 0.30 3.99 0.11 -1.98 -2.89 132.00 138.67 1iuy h PRO 82 Ca -0.37 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.72 1iuy h PRO 82 Cb 1.17 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.28 1iuy h PRO 82 CO 0.74 0.00 -0.14 1.49 -0.21 0.00 0.00 178.00 179.87 1iuy h GLU 83 N 0.00 -0.39 -5.92 1.05 4.22 -2.00 -3.46 114.58 108.08 1iuy h GLU 83 Ca 0.26 0.03 -0.53 0.00 0.08 0.00 0.00 59.36 59.19 1iuy h GLU 83 Cb 1.07 0.09 -0.15 0.00 0.50 0.00 0.00 28.75 30.26 1iuy h GLU 83 CO -0.00 -0.26 -0.75 -0.51 -2.18 0.00 0.00 179.01 175.31 1iuy s ASP 84 N -2.85 3.07 -0.40 1.04 1.11 -1.09 -5.04 116.67 112.51 1iuy s ASP 84 Ca -0.06 -1.01 0.04 0.00 0.18 0.00 0.00 52.55 51.71 1iuy s ASP 84 Cb 0.01 -0.22 0.62 0.00 1.07 0.00 0.00 42.92 44.40 1iuy s ASP 84 CO 0.18 -0.06 1.83 0.54 1.18 0.00 0.00 175.17 178.84 1iuy n ARG 85 N -0.42 2.29 -0.97 8.23 1.74 -1.26 -3.88 116.66 122.40 1iuy n ARG 85 Ca -0.07 -2.77 0.05 0.00 -0.77 0.00 0.00 57.85 54.29 1iuy n ARG 85 Cb 0.60 -2.09 0.11 0.00 -1.02 0.00 0.00 32.46 30.05 1iuy n ARG 85 CO 0.00 0.00 0.00 1.17 -1.52 0.00 0.00 177.63 177.28 1iuy n LYS 86 N -0.92 0.75 -3.86 5.56 0.00 -1.26 -5.04 118.16 113.39 1iuy n LYS 86 Ca 0.53 -2.52 -0.12 0.00 0.00 0.00 0.00 58.31 56.20 1iuy n LYS 86 Cb 1.56 -0.81 -0.13 0.00 0.00 0.00 0.00 35.03 35.65 1iuy n LYS 86 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 1iuy s VAL 87 N -1.55 0.01 0.34 3.15 1.01 -1.26 -2.54 120.40 119.57 1iuy s VAL 87 Ca 0.33 -0.12 0.10 0.00 0.00 0.00 0.00 61.98 62.29 1iuy s VAL 87 Cb 0.35 -0.14 -0.06 0.00 0.00 0.00 0.00 36.38 36.53 1iuy s VAL 87 CO -0.10 -0.06 -0.09 -0.31 0.00 0.00 0.00 175.10 174.54 1iuy s TYR 88 N -0.17 2.42 0.07 5.22 2.02 0.53 -2.61 117.35 124.82 1iuy s TYR 88 Ca -0.02 -0.47 -0.07 0.00 -0.37 0.00 0.00 57.07 56.14 1iuy s TYR 88 Cb -0.02 -1.36 -0.01 0.00 -0.40 0.00 0.00 41.96 40.17 1iuy s TYR 88 CO 0.00 0.58 0.15 0.95 -1.57 0.00 0.00 175.55 175.66 1iuy s THR 89 N -2.58 0.15 -0.24 -0.71 -4.23 0.30 -1.77 115.64 106.55 1iuy s THR 89 Ca 0.33 -1.20 -0.12 0.00 -1.18 0.00 0.00 61.69 59.52 1iuy s THR 89 Cb 0.01 -1.21 -0.05 0.00 1.34 0.00 0.00 72.50 72.60 1iuy s THR 89 CO 0.17 -0.66 0.24 -0.47 -0.54 0.00 0.00 174.62 173.36 1iuy s TYR 90 N -3.42 3.31 -0.09 3.99 5.04 -0.94 0.02 117.35 125.27 1iuy s TYR 90 Ca 0.02 0.32 0.01 0.00 -2.44 0.00 0.00 57.07 54.98 1iuy s TYR 90 Cb 0.03 -2.37 0.00 0.00 0.35 0.00 0.00 41.96 39.98 1iuy s TYR 90 CO -0.08 0.00 0.36 1.33 -1.34 0.00 0.00 175.55 175.82 1iuy n VAL 91 N 4.44 0.00 1.38 3.14 0.24 -1.10 -4.96 118.33 121.48 1iuy n VAL 91 Ca -0.13 -0.49 0.14 0.00 -2.04 0.00 0.00 64.34 61.81 1iuy n VAL 91 Cb 0.52 1.01 0.43 0.00 -1.47 0.00 0.00 33.84 34.32 1iuy n VAL 91 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69