#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iuy n ALA 2 N 0.00 -2.18 -1.38 3.04 0.00 -1.26 -4.96 120.51 113.76 1iuy n ALA 2 Ca 0.00 0.41 0.18 0.00 0.00 0.00 0.00 53.44 54.03 1iuy n ALA 2 Cb 0.00 -1.32 -0.06 0.00 0.00 0.00 0.00 19.45 18.07 1iuy n ALA 2 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1iuy n ALA 3 N 0.58 -3.59 -2.32 0.00 0.00 -1.26 -4.91 120.51 109.02 1iuy n ALA 3 Ca 0.00 0.59 -0.20 0.00 0.00 0.00 0.00 53.44 53.82 1iuy n ALA 3 Cb 0.00 -1.33 0.01 0.00 0.00 0.00 0.00 19.45 18.13 1iuy n ALA 3 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1iuy s LYS 4 N -2.83 3.01 0.59 0.00 -0.14 -1.26 -4.99 119.74 114.12 1iuy s LYS 4 Ca 0.00 -0.86 0.00 0.00 -1.36 0.00 0.00 55.97 53.75 1iuy s LYS 4 Cb 0.00 -2.70 0.00 0.00 -1.68 0.00 0.00 37.83 33.45 1iuy s LYS 4 CO 0.00 -0.16 0.00 1.04 -0.76 0.00 0.00 175.35 175.47 1iuy n GLN 5 N -1.87 -3.63 -0.66 1.68 3.00 -1.26 -4.95 117.38 109.69 1iuy n GLN 5 Ca 0.02 2.89 -0.00 0.00 -0.01 0.00 0.00 57.00 59.90 1iuy n GLN 5 Cb 0.58 -3.83 -0.00 0.00 0.00 0.00 0.00 30.24 26.99 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 -3.38 0.73 2.92 1.08 0.00 -1.26 -5.00 105.19 100.28 1iuy n GLY 6 Ca -0.04 -0.10 -0.21 0.00 0.00 0.00 0.00 46.02 45.67 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 0.06 -3.79 -3.74 1.61 4.07 -1.26 -4.95 120.64 112.64 1iuy n GLU 7 Ca -0.02 0.81 -0.37 0.00 -0.06 0.00 0.00 57.16 57.53 1iuy n GLU 7 Cb 0.68 -5.58 -0.11 0.00 -0.06 0.00 0.00 31.44 26.37 1iuy n GLU 7 CO 0.00 0.00 0.00 -1.12 -0.06 0.00 0.00 177.13 175.95 1iuy s SER 8 N -2.53 5.32 0.22 4.31 0.01 -1.26 -5.09 113.70 114.68 1iuy s SER 8 Ca 0.24 -2.06 -0.16 0.00 1.31 0.00 0.00 55.95 55.27 1iuy s SER 8 Cb -0.11 -1.86 -0.08 0.00 0.21 0.00 0.00 66.02 64.18 1iuy s SER 8 CO 0.30 -0.56 0.66 -1.81 0.41 0.00 0.00 173.24 172.24 1iuy s ASP 9 N 1.88 6.91 -0.46 2.44 1.11 -1.26 -5.01 116.67 122.27 1iuy s ASP 9 Ca 0.08 1.26 -0.28 0.00 0.18 0.00 0.00 52.55 53.79 1iuy s ASP 9 Cb -0.23 -2.36 0.00 0.00 1.07 0.00 0.00 42.92 41.40 1iuy s ASP 9 CO -0.04 0.00 1.55 -2.16 1.18 0.00 0.00 175.17 175.70 1iuy s PRO 10 N -2.21 3.33 -0.30 8.23 0.04 -1.26 -4.93 135.00 137.90 1iuy s PRO 10 Ca 0.44 0.86 -0.11 0.00 0.04 0.00 0.00 61.00 62.22 1iuy s PRO 10 Cb -0.15 -4.14 0.17 0.00 0.04 0.00 0.00 34.50 30.43 1iuy s PRO 10 CO 0.20 -1.88 0.88 -1.21 0.04 0.00 0.00 177.00 175.03 1iuy s GLU 11 N 5.51 0.36 -0.31 4.56 0.41 -1.26 -5.06 118.70 122.91 1iuy s GLU 11 Ca 0.63 0.78 0.04 0.00 -0.41 0.00 0.00 54.97 56.01 1iuy s GLU 11 Cb -0.14 0.46 0.16 0.00 -1.78 0.00 0.00 34.13 32.83 1iuy s GLU 11 CO 0.29 -0.24 1.12 2.89 -0.49 0.00 0.00 175.26 178.83 1iuy n ARG 12 N 5.26 0.51 -3.52 1.61 0.00 -1.26 -5.11 116.66 114.14 1iuy n ARG 12 Ca -0.07 -0.97 -0.25 0.00 -0.00 0.00 0.00 57.85 56.55 1iuy n ARG 12 Cb 0.52 0.01 -0.14 0.00 -0.00 0.00 0.00 32.46 32.85 1iuy n ARG 12 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 177.63 176.04 1iuy s LYS 13 N 0.08 0.19 0.37 2.89 -2.85 -1.26 -5.14 119.74 114.01 1iuy s LYS 13 Ca 0.08 -0.29 0.01 0.00 -1.00 0.00 0.00 55.97 54.77 1iuy s LYS 13 Cb 0.17 -1.21 0.01 0.00 -2.06 0.00 0.00 37.83 34.74 1iuy s LYS 13 CO -0.04 -0.91 0.06 -1.91 0.10 0.00 0.00 175.35 172.65 1iuy n GLU 14 N 5.27 1.09 -1.44 1.78 2.13 -1.26 -5.07 120.64 123.14 1iuy n GLU 14 Ca -0.05 -2.59 -0.00 0.00 0.66 0.00 0.00 57.16 55.18 1iuy n GLU 14 Cb 0.45 0.61 0.09 0.00 0.27 0.00 0.00 31.44 32.87 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 -1.00 1.36 -3.40 6.31 -1.04 -1.26 -5.06 114.28 110.19 1iuy n THR 15 Ca -0.12 -2.57 -0.38 0.00 -2.04 0.00 0.00 64.05 58.93 1iuy n THR 15 Cb 0.45 0.27 -0.06 0.00 -1.82 0.00 0.00 70.33 69.17 1iuy n THR 15 CO 0.00 0.00 0.00 -0.13 -0.64 0.00 0.00 175.07 174.30 1iuy s ARG 16 N -2.26 4.15 -0.06 -2.82 0.52 -1.26 -4.97 118.95 112.26 1iuy s ARG 16 Ca 0.37 0.44 -0.02 0.00 -0.52 0.00 0.00 55.73 56.00 1iuy s ARG 16 Cb 0.38 -3.33 -0.03 0.00 0.52 0.00 0.00 34.95 32.49 1iuy s ARG 16 CO -0.08 0.43 -0.07 0.94 0.02 0.00 0.00 175.30 176.53 1iuy n GLN 17 N 2.73 0.13 -4.74 3.54 7.27 -1.26 -5.04 117.38 120.02 1iuy n GLN 17 Ca -0.10 0.05 -0.33 0.00 0.07 0.00 0.00 57.00 56.68 1iuy n GLN 17 Cb 0.52 -0.84 -0.12 0.00 2.41 0.00 0.00 30.24 32.21 1iuy n GLN 17 CO 0.00 0.00 0.00 -1.59 0.07 0.00 0.00 177.06 175.54 1iuy s LYS 18 N -2.11 2.74 0.16 3.69 -2.85 -1.26 -5.00 119.74 115.10 1iuy s LYS 18 Ca -0.08 -0.62 0.00 0.00 -1.00 0.00 0.00 55.97 54.27 1iuy s LYS 18 Cb 0.03 -2.52 0.00 0.00 -2.06 0.00 0.00 37.83 33.28 1iuy s LYS 18 CO 0.11 0.59 0.00 0.28 0.10 0.00 0.00 175.35 176.44 1iuy n VAL 19 N 2.42 0.53 -4.50 1.79 0.31 -1.26 -5.14 118.33 112.48 1iuy n VAL 19 Ca -0.18 0.18 -0.22 0.00 -0.01 0.00 0.00 64.34 64.11 1iuy n VAL 19 Cb 0.53 -1.05 -0.05 0.00 -0.91 0.00 0.00 33.84 32.35 1iuy n VAL 19 CO 0.00 0.00 0.00 0.47 -1.32 0.00 0.00 176.83 175.98 1iuy n ASP 20 N -3.38 2.51 -1.37 4.52 8.00 -1.26 -5.09 116.55 120.48 1iuy n ASP 20 Ca 0.00 -2.62 0.18 0.00 0.71 0.00 0.00 54.79 53.06 1iuy n ASP 20 Cb 0.04 0.40 -0.07 0.00 -0.02 0.00 0.00 41.12 41.48 1iuy n ASP 20 CO 0.00 0.00 0.00 0.47 -0.39 0.00 0.00 177.20 177.28 1iuy n ASP 21 N -1.35 -8.20 -2.43 -2.24 9.92 -1.26 -4.84 116.55 106.15 1iuy n ASP 21 Ca -0.12 0.99 -0.21 0.00 -0.53 0.00 0.00 54.79 54.92 1iuy n ASP 21 Cb 0.46 -4.44 -0.01 0.00 -0.64 0.00 0.00 41.12 36.50 1iuy n ASP 21 CO 0.00 0.00 0.00 0.47 0.13 0.00 0.00 177.20 177.80 1iuy n ASP 22 N -4.22 -5.96 -0.06 -2.24 8.00 -1.26 -4.87 116.55 105.95 1iuy n ASP 22 Ca -0.04 -0.03 -0.11 0.00 0.71 0.00 0.00 54.79 55.31 1iuy n ASP 22 Cb 0.64 -4.95 -0.04 0.00 -0.02 0.00 0.00 41.12 36.75 1iuy n ASP 22 CO 0.00 0.00 0.00 -1.14 -0.39 0.00 0.00 177.20 175.67 1iuy n ARG 23 N -3.08 0.32 -1.07 -1.24 0.00 -1.26 -4.65 116.66 105.68 1iuy n ARG 23 Ca -0.24 0.13 -0.15 0.00 -0.00 0.00 0.00 57.85 57.59 1iuy n ARG 23 Cb 0.69 -1.05 0.22 0.00 0.00 0.00 0.00 32.46 32.32 1iuy n ARG 23 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.63 179.26 1iuy n LYS 24 N -3.87 2.79 -0.03 -0.14 5.02 -1.26 -4.12 118.16 116.54 1iuy n LYS 24 Ca -0.20 -2.84 -0.01 0.00 -2.02 0.00 0.00 58.31 53.24 1iuy n LYS 24 Cb 0.52 -2.13 -0.07 0.00 -0.02 0.00 0.00 35.03 33.33 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 -0.63 0.00 -0.36 2.13 -0.00 -1.26 -4.37 115.22 110.72 1iuy n HIS 25 Ca 0.48 0.00 0.07 0.00 0.46 0.00 0.00 57.72 58.73 1iuy n HIS 25 Cb 1.48 -0.36 0.24 0.00 -0.12 0.00 0.00 29.99 31.23 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 0.98 0.01 1.57 5.08 -1.84 0.40 114.58 120.79 1iuy h GLU 26 Ca -0.16 -0.06 -0.21 0.00 -1.00 0.00 0.00 59.36 57.93 1iuy h GLU 26 Cb 1.15 -0.22 -0.01 0.00 0.50 0.00 0.00 28.75 30.18 1iuy h GLU 26 CO 0.01 0.65 -0.93 0.82 -1.00 0.00 0.00 179.01 178.56 1iuy h ILE 27 N 1.01 1.47 -0.23 3.13 2.04 -1.85 -2.90 117.51 120.17 1iuy h ILE 27 Ca 0.50 -2.62 -0.02 0.00 1.00 0.00 0.00 64.86 63.72 1iuy h ILE 27 Cb 0.47 2.50 -0.01 0.00 -0.74 0.00 0.00 36.82 39.04 1iuy h ILE 27 CO -0.26 0.77 0.06 -0.08 0.00 0.00 0.00 178.15 178.63 1iuy h GLU 28 N 0.14 0.37 -0.21 2.37 4.81 -1.42 -2.83 114.58 117.82 1iuy h GLU 28 Ca -0.06 -0.09 -0.06 0.00 -0.13 0.00 0.00 59.36 59.02 1iuy h GLU 28 Cb 1.57 -0.05 -0.01 0.00 0.63 0.00 0.00 28.75 30.89 1iuy h GLU 28 CO 0.15 0.48 -0.11 0.00 -0.73 0.00 0.00 179.01 178.80 1iuy h ALA 29 N 0.87 1.41 -0.94 2.92 0.00 -1.04 -2.65 119.26 119.82 1iuy h ALA 29 Ca 0.07 -0.23 0.03 0.00 0.00 0.00 0.00 54.91 54.78 1iuy h ALA 29 Cb 0.28 -0.11 -0.05 0.00 0.00 0.00 0.00 17.79 17.91 1iuy h ALA 29 CO 0.00 0.41 0.62 0.00 0.00 0.00 0.00 179.25 180.28 1iuy h ALA 30 N 1.56 1.23 -0.32 0.00 0.00 -1.28 0.03 119.26 120.48 1iuy h ALA 30 Ca 0.06 -0.05 -0.14 0.00 0.00 0.00 0.00 54.91 54.78 1iuy h ALA 30 Cb 0.41 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 1iuy h ALA 30 CO 0.02 0.53 -0.38 0.82 0.00 0.00 0.00 179.25 180.24 1iuy h ILE 31 N 1.22 1.28 -0.33 0.00 2.04 -1.31 -2.54 117.51 117.88 1iuy h ILE 31 Ca 0.37 -1.55 -0.11 0.00 1.00 0.00 0.00 64.86 64.57 1iuy h ILE 31 Cb -0.05 1.44 -0.01 0.00 -0.74 0.00 0.00 36.82 37.45 1iuy h ILE 31 CO -0.10 0.50 -0.26 0.58 0.00 0.00 0.00 178.15 178.87 1iuy h VAL 32 N 0.63 1.27 -0.40 1.67 2.07 -1.18 -0.14 116.25 120.17 1iuy h VAL 32 Ca 0.06 -1.36 -0.07 0.00 0.82 0.00 0.00 66.70 66.15 1iuy h VAL 32 Cb 0.92 1.30 -0.01 0.00 -1.52 0.00 0.00 31.29 31.98 1iuy h VAL 32 CO 0.08 0.44 -0.01 -0.09 0.02 0.00 0.00 177.57 178.02 1iuy h ARG 33 N 0.58 0.72 -0.16 1.57 2.43 -0.91 -0.89 114.38 117.72 1iuy h ARG 33 Ca 0.08 -0.24 -0.09 0.00 -0.81 0.00 0.00 59.98 58.92 1iuy h ARG 33 Cb 0.75 -0.06 -0.00 0.00 -0.42 0.00 0.00 29.97 30.24 1iuy h ARG 33 CO 0.06 0.81 -0.25 0.82 -1.51 0.00 0.00 179.97 179.90 1iuy h ILE 34 N 0.55 1.35 0.00 1.20 2.04 -1.36 -2.84 117.51 118.44 1iuy h ILE 34 Ca 0.11 -1.48 -0.03 0.00 1.00 0.00 0.00 64.86 64.46 1iuy h ILE 34 Cb 0.50 1.93 -0.00 0.00 -0.74 0.00 0.00 36.82 38.50 1iuy h ILE 34 CO 0.02 0.44 -0.13 0.24 0.00 0.00 0.00 178.15 178.72 1iuy h MET 35 N 0.08 0.00 0.00 2.37 2.86 -1.00 0.85 114.93 120.09 1iuy h MET 35 Ca 0.01 0.00 -0.11 0.00 -2.06 0.00 0.00 59.70 57.55 1iuy h MET 35 Cb 0.83 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.47 1iuy h MET 35 CO 0.06 0.13 -0.51 -0.22 1.06 0.00 0.00 176.91 177.43 1iuy h LYS 36 N 0.00 0.00 0.00 1.72 3.64 -1.06 0.84 116.57 121.70 1iuy h LYS 36 Ca -0.00 0.00 -0.31 0.00 -1.27 0.00 0.00 60.65 59.06 1iuy h LYS 36 Cb 0.26 0.00 -0.06 0.00 -0.41 0.00 0.00 32.23 32.02 1iuy h LYS 36 CO 0.02 0.51 -2.30 0.43 -2.27 0.00 0.00 179.45 175.84 1iuy n SER 37 N -3.44 0.05 -0.01 4.20 7.64 -0.67 -4.45 113.62 116.94 1iuy n SER 37 Ca 0.00 0.02 0.10 0.00 1.01 0.00 0.00 58.87 60.01 1iuy n SER 37 Cb 0.64 1.08 -0.17 0.00 -1.01 0.00 0.00 64.21 64.75 1iuy n SER 37 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 1iuy n ARG 38 N -2.70 0.66 0.00 1.43 1.74 0.29 -4.99 116.66 113.08 1iuy n ARG 38 Ca -0.28 -0.19 0.00 0.00 -0.77 0.00 0.00 57.85 56.61 1iuy n ARG 38 Cb 1.07 -1.51 0.00 0.00 -1.02 0.00 0.00 32.46 31.00 1iuy n ARG 38 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 1iuy n LYS 39 N -2.27 0.00 -3.79 5.56 4.76 0.29 -4.63 118.16 118.08 1iuy n LYS 39 Ca -0.05 0.00 -0.36 0.00 -2.87 0.00 0.00 58.31 55.03 1iuy n LYS 39 Cb 0.59 0.00 -0.13 0.00 -1.84 0.00 0.00 35.03 33.65 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 3.50 0.10 1.97 2.20 -1.26 -1.54 119.74 124.71 1iuy s LYS 40 Ca 0.00 -0.57 0.04 0.00 -0.36 0.00 0.00 55.97 55.08 1iuy s LYS 40 Cb 0.00 -3.25 -0.04 0.00 -1.51 0.00 0.00 37.83 33.03 1iuy s LYS 40 CO 0.00 -0.23 -0.12 1.41 -0.36 0.00 0.00 175.35 176.05 1iuy s MET 41 N 1.56 0.90 0.74 4.03 1.75 -0.70 -5.01 119.30 122.56 1iuy s MET 41 Ca 0.06 -1.16 -0.04 0.00 -1.25 0.00 0.00 55.69 53.29 1iuy s MET 41 Cb -0.15 -0.67 0.12 0.00 2.84 0.00 0.00 34.83 36.96 1iuy s MET 41 CO 0.02 0.12 1.03 -0.65 -0.65 0.00 0.00 175.02 174.89 1iuy s GLN 42 N -2.65 1.69 -0.02 4.11 -0.21 -1.26 -0.20 119.66 121.12 1iuy s GLN 42 Ca 0.06 -0.78 -0.21 0.00 0.02 0.00 0.00 55.36 54.45 1iuy s GLN 42 Cb -0.04 -2.23 -0.13 0.00 1.00 0.00 0.00 33.01 31.61 1iuy s GLN 42 CO 0.01 -1.50 0.93 1.25 -2.12 0.00 0.00 175.29 173.86 1iuy h HIS 43 N -0.68 -0.45 -0.27 0.91 -0.00 -1.36 -0.64 115.15 112.66 1iuy h HIS 43 Ca -0.40 -0.01 -0.01 0.00 -0.00 0.00 0.00 60.37 59.94 1iuy h HIS 43 Cb 1.27 0.15 -0.01 0.00 -0.00 0.00 0.00 27.41 28.82 1iuy h HIS 43 CO -0.20 -0.14 0.11 -0.97 -0.00 0.00 0.00 177.93 176.73 1iuy h ASN 44 N -0.98 0.37 -0.63 3.26 -1.24 -1.97 -0.55 115.58 113.83 1iuy h ASN 44 Ca -0.05 -0.16 0.01 0.00 0.71 0.00 0.00 56.30 56.81 1iuy h ASN 44 Cb 0.52 -0.09 -0.03 0.00 0.73 0.00 0.00 38.32 39.44 1iuy h ASN 44 CO 0.08 0.43 0.41 0.58 -1.29 0.00 0.00 177.43 177.64 1iuy h VAL 45 N 0.28 1.15 -0.53 2.57 2.07 -1.95 0.59 116.25 120.43 1iuy h VAL 45 Ca 0.09 -0.29 -0.08 0.00 0.82 0.00 0.00 66.70 67.24 1iuy h VAL 45 Cb 0.17 0.23 -0.02 0.00 -1.52 0.00 0.00 31.29 30.16 1iuy h VAL 45 CO -0.01 0.15 0.02 0.25 0.02 0.00 0.00 177.57 178.00 1iuy h LEU 46 N 0.84 0.86 -0.05 2.57 5.85 -0.94 -2.07 115.31 122.38 1iuy h LEU 46 Ca 0.23 -0.22 -0.10 0.00 0.84 0.00 0.00 57.88 58.64 1iuy h LEU 46 Cb -0.09 -0.23 0.01 0.00 0.37 0.00 0.00 40.66 40.72 1iuy h LEU 46 CO -0.06 0.91 -0.34 0.58 -0.34 0.00 0.00 178.44 179.20 1iuy h VAL 47 N 0.83 1.45 -0.67 1.05 2.07 -0.57 -2.02 116.25 118.39 1iuy h VAL 47 Ca 0.16 -1.81 0.07 0.00 0.82 0.00 0.00 66.70 65.95 1iuy h VAL 47 Cb 0.47 2.44 -0.04 0.00 -1.52 0.00 0.00 31.29 32.64 1iuy h VAL 47 CO 0.02 0.52 0.44 0.00 0.02 0.00 0.00 177.57 178.57 1iuy h ALA 48 N 0.38 1.80 0.11 1.67 0.00 0.23 0.21 119.26 123.66 1iuy h ALA 48 Ca -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 1iuy h ALA 48 Cb 1.02 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.65 1iuy h ALA 48 CO 0.07 0.08 -0.05 0.93 0.00 0.00 0.00 179.25 180.28 1iuy h GLU 49 N 0.63 -0.14 -0.20 0.00 3.07 -1.40 -2.23 114.58 114.32 1iuy h GLU 49 Ca 0.30 0.01 0.06 0.00 -0.50 0.00 0.00 59.36 59.23 1iuy h GLU 49 Cb 0.34 0.03 -0.01 0.00 -0.84 0.00 0.00 28.75 28.28 1iuy h GLU 49 CO -0.10 0.23 0.15 0.28 -1.40 0.00 0.00 179.01 178.17 1iuy h VAL 50 N -0.97 0.82 0.15 3.13 2.07 -1.21 0.46 116.25 120.70 1iuy h VAL 50 Ca -0.01 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.50 1iuy h VAL 50 Cb 0.43 0.89 0.00 0.00 -1.52 0.00 0.00 31.29 31.09 1iuy h VAL 50 CO 0.02 0.00 -0.07 0.74 0.02 0.00 0.00 177.57 178.28 1iuy h THR 51 N 0.00 0.41 0.00 2.57 2.02 -0.67 -2.69 112.91 114.55 1iuy h THR 51 Ca 0.10 -1.07 -0.04 0.00 0.77 0.00 0.00 66.41 66.17 1iuy h THR 51 Cb 0.40 0.73 -0.01 0.00 -1.74 0.00 0.00 68.15 67.54 1iuy h THR 51 CO -0.00 0.12 -0.18 1.56 0.37 0.00 0.00 175.52 177.39 1iuy h GLN 52 N -1.01 0.00 -0.18 6.66 4.20 -1.17 -2.68 115.11 120.94 1iuy h GLN 52 Ca -0.02 0.00 -0.07 0.00 0.06 0.00 0.00 58.65 58.61 1iuy h GLN 52 Cb 0.36 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.13 1iuy h GLN 52 CO 0.03 0.18 -0.18 1.96 -0.67 0.00 0.00 178.83 180.16 1iuy h GLN 53 N 0.00 0.44 -1.10 1.46 4.20 -0.18 -3.20 115.11 116.73 1iuy h GLN 53 Ca -0.00 -0.23 -0.66 0.00 0.06 0.00 0.00 58.65 57.82 1iuy h GLN 53 Cb 0.36 0.01 -0.28 0.00 0.30 0.00 0.00 27.48 27.87 1iuy h GLN 53 CO 0.02 0.80 0.85 1.28 -0.67 0.00 0.00 178.83 181.12 1iuy n LEU 54 N -4.48 7.61 -0.09 1.46 4.77 -1.01 -4.31 117.00 120.94 1iuy n LEU 54 Ca -0.06 -4.25 -0.09 0.00 -0.03 0.00 0.00 56.01 51.58 1iuy n LEU 54 Cb 0.39 -0.99 -0.15 0.00 -2.33 0.00 0.00 43.42 40.34 1iuy n LEU 54 CO 0.41 1.47 -1.12 0.29 -1.33 0.00 0.00 177.39 177.11 1iuy n LYS 55 N -0.80 0.92 0.17 3.23 4.76 -1.03 -3.77 118.16 121.64 1iuy n LYS 55 Ca 0.60 -0.01 0.04 0.00 -2.87 0.00 0.00 58.31 56.07 1iuy n LYS 55 Cb 0.63 -1.48 0.44 0.00 -1.84 0.00 0.00 35.03 32.78 1iuy n LYS 55 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1iuy h ALA 56 N 0.91 1.60 0.00 7.82 0.00 -1.79 -3.28 119.26 124.52 1iuy h ALA 56 Ca -0.51 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.21 1iuy h ALA 56 Cb 2.16 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.88 1iuy h ALA 56 CO 0.03 0.29 -0.17 0.00 0.00 0.00 0.00 179.25 179.40 1iuy h ARG 57 N 0.13 0.00 0.00 0.00 3.08 -1.88 -3.50 114.38 112.21 1iuy h ARG 57 Ca 0.03 0.00 -0.03 0.00 0.07 0.00 0.00 59.98 60.05 1iuy h ARG 57 Cb 0.34 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.39 1iuy h ARG 57 CO 0.02 0.00 0.03 1.97 -1.07 0.00 0.00 179.97 180.92 1iuy n PHE 58 N -4.24 -1.06 -2.74 3.04 -1.74 -1.24 -5.12 117.46 104.37 1iuy n PHE 58 Ca -0.02 -0.42 -0.43 0.00 -0.56 0.00 0.00 57.45 56.01 1iuy n PHE 58 Cb 0.09 0.17 -0.03 0.00 1.52 0.00 0.00 39.48 41.22 1iuy n PHE 58 CO 0.00 0.00 0.00 -1.17 -0.56 0.00 0.00 176.76 175.03 1iuy s LEU 59 N 0.00 3.87 -0.04 5.98 2.96 -1.26 -3.88 118.68 126.31 1iuy s LEU 59 Ca 0.04 0.31 -0.24 0.00 -0.22 0.00 0.00 54.13 54.02 1iuy s LEU 59 Cb -0.01 -3.34 -0.22 0.00 0.50 0.00 0.00 46.19 43.12 1iuy s LEU 59 CO 0.03 -1.10 1.07 1.55 -1.32 0.00 0.00 176.35 176.59 1iuy h PRO 60 N 9.04 0.19 -4.36 0.98 0.13 -1.85 -3.50 132.00 132.62 1iuy h PRO 60 Ca -0.23 -0.18 0.00 0.00 -0.87 0.00 0.00 66.00 64.71 1iuy h PRO 60 Cb 1.07 0.05 0.00 0.00 0.13 0.00 0.00 31.00 32.25 1iuy h PRO 60 CO 1.06 0.89 -0.92 0.45 -0.23 0.00 0.00 178.00 179.25 1iuy n SER 61 N -4.52 -8.89 -0.04 1.44 2.88 -1.26 -4.48 113.62 98.75 1iuy n SER 61 Ca -0.09 1.51 0.24 0.00 -1.33 0.00 0.00 58.87 59.20 1iuy n SER 61 Cb 0.48 -4.94 0.71 0.00 -0.75 0.00 0.00 64.21 59.72 1iuy n SER 61 CO 0.00 0.00 0.00 -0.65 -1.23 0.00 0.00 175.04 173.16 1iuy h PRO 62 N 4.09 0.00 -0.19 -1.46 0.11 -1.97 -2.78 132.00 129.81 1iuy h PRO 62 Ca 0.00 0.00 0.02 0.00 0.11 0.00 0.00 66.00 66.13 1iuy h PRO 62 Cb 0.00 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 31.07 1iuy h PRO 62 CO 0.00 0.00 -0.30 0.28 -0.21 0.00 0.00 178.00 177.77 1iuy h VAL 63 N 0.00 0.00 -0.48 3.15 2.07 -2.01 0.28 116.25 119.26 1iuy h VAL 63 Ca 0.31 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.83 1iuy h VAL 63 Cb 1.52 0.00 -0.02 0.00 -1.52 0.00 0.00 31.29 31.26 1iuy h VAL 63 CO -0.00 0.00 0.30 -0.37 0.02 0.00 0.00 177.57 177.52 1iuy h VAL 64 N -0.23 1.13 -0.73 2.57 -1.51 -1.72 -2.19 116.25 113.57 1iuy h VAL 64 Ca 0.03 -0.27 0.02 0.00 -1.23 0.00 0.00 66.70 65.25 1iuy h VAL 64 Cb 0.33 0.45 -0.04 0.00 -2.13 0.00 0.00 31.29 29.89 1iuy h VAL 64 CO -0.30 0.13 0.47 0.40 -1.23 0.00 0.00 177.57 177.05 1iuy h ILE 65 N 0.65 1.14 -0.24 7.19 2.04 -1.14 -1.37 117.51 125.78 1iuy h ILE 65 Ca 0.17 -0.32 0.02 0.00 1.00 0.00 0.00 64.86 65.73 1iuy h ILE 65 Cb -0.05 0.12 -0.01 0.00 -0.74 0.00 0.00 36.82 36.14 1iuy h ILE 65 CO -0.03 0.17 0.16 0.11 0.00 0.00 0.00 178.15 178.56 1iuy h LYS 66 N 0.95 0.24 -0.12 2.37 1.57 0.14 -1.22 116.57 120.50 1iuy h LYS 66 Ca 0.28 -0.01 -0.21 0.00 -1.87 0.00 0.00 60.65 58.84 1iuy h LYS 66 Cb -0.05 -0.05 0.01 0.00 0.08 0.00 0.00 32.23 32.22 1iuy h LYS 66 CO -0.08 0.16 -0.73 0.87 -0.57 0.00 0.00 179.45 179.09 1iuy h LYS 67 N 0.24 0.70 -0.66 3.15 6.56 -1.22 -2.56 116.57 122.79 1iuy h LYS 67 Ca 0.10 -0.60 -0.06 0.00 -1.06 0.00 0.00 60.65 59.03 1iuy h LYS 67 Cb 0.09 0.13 -0.03 0.00 -0.57 0.00 0.00 32.23 31.85 1iuy h LYS 67 CO -0.02 1.21 0.17 0.00 -2.06 0.00 0.00 179.45 178.75 1iuy h ARG 68 N 0.39 1.03 0.14 3.15 2.47 -0.61 -2.69 114.38 118.26 1iuy h ARG 68 Ca -0.06 -0.23 -0.01 0.00 -1.26 0.00 0.00 59.98 58.42 1iuy h ARG 68 Cb 1.37 -0.14 0.00 0.00 -1.65 0.00 0.00 29.97 29.55 1iuy h ARG 68 CO 0.15 0.91 -0.07 0.82 0.56 0.00 0.00 179.97 182.34 1iuy h ILE 69 N 0.99 1.01 -0.54 2.04 2.04 -1.28 -2.20 117.51 119.56 1iuy h ILE 69 Ca 0.21 -0.66 0.16 0.00 1.00 0.00 0.00 64.86 65.57 1iuy h ILE 69 Cb 0.33 1.41 -0.02 0.00 -0.74 0.00 0.00 36.82 37.81 1iuy h ILE 69 CO -0.00 0.15 0.46 -0.08 0.00 0.00 0.00 178.15 178.69 1iuy h GLU 70 N -0.50 0.00 0.03 2.37 4.81 -1.39 0.16 114.58 120.06 1iuy h GLU 70 Ca -0.02 0.00 -0.24 0.00 -0.13 0.00 0.00 59.36 58.97 1iuy h GLU 70 Cb 0.40 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.75 1iuy h GLU 70 CO 0.03 0.00 -1.16 0.78 -0.73 0.00 0.00 179.01 177.93 1iuy h GLY 71 N 0.00 0.08 1.14 1.92 0.00 -1.24 -3.26 103.07 101.71 1iuy h GLY 71 Ca 0.26 -0.19 -0.19 0.00 0.00 0.00 0.00 47.33 47.21 1iuy h GLY 71 CO -0.00 0.17 -0.55 1.41 0.00 0.00 0.00 176.54 177.57 1iuy h LEU 72 N 0.02 0.97 -1.10 3.11 3.38 -0.10 -2.47 115.31 119.12 1iuy h LEU 72 Ca -0.08 -0.54 0.02 0.00 0.09 0.00 0.00 57.88 57.37 1iuy h LEU 72 Cb 1.85 -0.28 -0.05 0.00 0.09 0.00 0.00 40.66 42.27 1iuy h LEU 72 CO 0.14 1.33 0.61 0.40 0.09 0.00 0.00 178.44 181.01 1iuy h ILE 73 N 0.65 1.21 0.00 1.22 2.04 -1.40 0.60 117.51 121.83 1iuy h ILE 73 Ca 0.01 -0.42 -0.03 0.00 1.00 0.00 0.00 64.86 65.43 1iuy h ILE 73 Cb 1.16 -0.12 -0.00 0.00 -0.74 0.00 0.00 36.82 37.12 1iuy h ILE 73 CO 0.12 0.22 -0.12 -0.08 0.00 0.00 0.00 178.15 178.29 1iuy h GLU 74 N 1.22 0.00 -0.57 2.37 4.57 -1.58 -2.99 114.58 117.60 1iuy h GLU 74 Ca 0.35 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.53 1iuy h GLU 74 Cb -0.09 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.50 1iuy h GLU 74 CO -0.09 0.12 0.00 0.54 -1.18 0.00 0.00 179.01 178.41 1iuy n ARG 75 N -3.18 2.45 -2.29 1.92 1.74 -0.43 -4.88 116.66 111.99 1iuy n ARG 75 Ca 0.02 -1.54 -0.17 0.00 -0.77 0.00 0.00 57.85 55.40 1iuy n ARG 75 Cb 0.48 -1.58 -0.01 0.00 -1.02 0.00 0.00 32.46 30.33 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 0.51 -1.33 -0.13 5.56 4.07 -1.08 -4.90 120.64 123.33 1iuy n GLU 76 Ca 0.14 0.82 -0.29 0.00 -0.06 0.00 0.00 57.16 57.77 1iuy n GLU 76 Cb 0.53 -5.24 -0.10 0.00 -0.06 0.00 0.00 31.44 26.56 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 -3.97 0.17 -4.52 4.31 4.02 0.07 -4.06 117.16 113.18 1iuy n TYR 77 Ca -0.20 0.07 -0.26 0.00 -0.01 0.00 0.00 57.90 57.51 1iuy n TYR 77 Cb 0.65 -1.02 -0.10 0.00 -0.02 0.00 0.00 39.34 38.85 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 -7.57 2.78 -0.04 7.72 1.43 -1.16 -0.34 118.68 121.51 1iuy s LEU 78 Ca -0.37 -1.19 -0.05 0.00 -1.03 0.00 0.00 54.13 51.49 1iuy s LEU 78 Cb 0.13 -1.04 0.01 0.00 0.03 0.00 0.00 46.19 45.33 1iuy s LEU 78 CO 0.51 -0.24 0.12 0.00 0.23 0.00 0.00 176.35 176.97 1iuy s ALA 79 N -2.61 -0.30 0.21 4.21 0.00 -1.06 -4.20 121.76 118.02 1iuy s ALA 79 Ca 0.33 0.22 -0.14 0.00 0.00 0.00 0.00 51.96 52.38 1iuy s ALA 79 Cb 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 23.12 22.94 1iuy s ALA 79 CO 0.17 -0.10 0.60 0.50 0.00 0.00 0.00 175.76 176.94 1iuy s ARG 80 N -0.29 3.97 0.27 0.00 3.52 -1.26 0.35 118.95 125.51 1iuy s ARG 80 Ca -0.04 0.51 -0.20 0.00 -0.13 0.00 0.00 55.73 55.87 1iuy s ARG 80 Cb -0.03 -2.75 -0.09 0.00 -1.56 0.00 0.00 34.95 30.52 1iuy s ARG 80 CO 0.00 0.36 0.78 0.95 -0.81 0.00 0.00 175.30 176.59 1iuy s THR 81 N -1.67 4.51 0.22 4.11 -4.23 -1.14 -4.95 115.64 112.50 1iuy s THR 81 Ca 0.44 1.34 0.09 0.00 -1.18 0.00 0.00 61.69 62.39 1iuy s THR 81 Cb -0.13 -3.82 -0.09 0.00 1.34 0.00 0.00 72.50 69.80 1iuy s THR 81 CO 0.20 0.09 1.50 1.55 -0.54 0.00 0.00 174.62 177.41 1iuy h PRO 82 N 3.05 0.00 -0.26 3.99 0.13 -1.97 -3.28 132.00 133.66 1iuy h PRO 82 Ca -0.48 -0.00 0.02 0.00 -0.87 0.00 0.00 66.00 64.67 1iuy h PRO 82 Cb 1.19 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.29 1iuy h PRO 82 CO 0.65 0.75 0.10 0.93 -0.23 0.00 0.00 178.00 180.20 1iuy h GLU 83 N 0.00 0.22 -3.82 0.86 5.08 -2.01 -3.45 114.58 111.46 1iuy h GLU 83 Ca -0.01 -0.01 -0.09 0.00 -1.00 0.00 0.00 59.36 58.25 1iuy h GLU 83 Cb 1.32 -0.05 -0.13 0.00 0.50 0.00 0.00 28.75 30.39 1iuy h GLU 83 CO 0.10 0.15 -0.33 -0.51 -1.00 0.00 0.00 179.01 177.41 1iuy s ASP 84 N -5.34 0.06 -0.52 1.42 1.01 -1.24 -5.05 116.67 107.02 1iuy s ASP 84 Ca -0.13 -0.73 0.01 0.00 0.71 0.00 0.00 52.55 52.40 1iuy s ASP 84 Cb 0.10 0.39 0.51 0.00 1.01 0.00 0.00 42.92 44.94 1iuy s ASP 84 CO 0.70 -0.82 1.95 -2.11 0.21 0.00 0.00 175.17 175.10 1iuy n ARG 85 N -0.14 2.37 -0.86 8.23 1.85 -1.26 -4.06 116.66 122.78 1iuy n ARG 85 Ca -0.11 -2.92 0.05 0.00 -1.00 0.00 0.00 57.85 53.86 1iuy n ARG 85 Cb 0.63 -2.14 0.08 0.00 -1.05 0.00 0.00 32.46 29.97 1iuy n ARG 85 CO 0.00 0.00 0.00 1.63 -0.01 0.00 0.00 177.63 179.25 1iuy n LYS 86 N -0.88 0.59 -3.94 2.89 5.02 -1.26 -5.01 118.16 115.57 1iuy n LYS 86 Ca 0.57 -2.21 -0.10 0.00 -2.02 0.00 0.00 58.31 54.55 1iuy n LYS 86 Cb 1.10 -0.73 -0.11 0.00 -0.02 0.00 0.00 35.03 35.27 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 -1.23 0.09 0.13 -0.18 1.01 -1.26 -0.89 120.40 118.07 1iuy s VAL 87 Ca 0.28 -0.71 0.03 0.00 0.00 0.00 0.00 61.98 61.58 1iuy s VAL 87 Cb 0.29 -0.26 -0.04 0.00 0.00 0.00 0.00 36.38 36.36 1iuy s VAL 87 CO -0.08 -0.39 -0.07 -0.31 0.00 0.00 0.00 175.10 174.25 1iuy s TYR 88 N -1.19 1.10 0.40 5.22 2.02 0.72 -2.88 117.35 122.75 1iuy s TYR 88 Ca -0.13 -0.87 0.04 0.00 -0.37 0.00 0.00 57.07 55.74 1iuy s TYR 88 Cb -0.08 -0.60 -0.03 0.00 -0.40 0.00 0.00 41.96 40.85 1iuy s TYR 88 CO -0.00 -0.06 0.12 0.95 -1.57 0.00 0.00 175.55 174.99 1iuy s THR 89 N -3.50 0.64 -0.16 -0.71 -4.23 0.16 -1.73 115.64 106.10 1iuy s THR 89 Ca 0.16 -2.00 0.02 0.00 -1.18 0.00 0.00 61.69 58.68 1iuy s THR 89 Cb 0.04 -2.38 0.02 0.00 1.34 0.00 0.00 72.50 71.52 1iuy s THR 89 CO -0.01 0.00 -0.21 -0.47 -0.54 0.00 0.00 174.62 173.39 1iuy s TYR 90 N -3.22 2.74 -0.08 3.99 5.04 -0.59 -2.55 117.35 122.68 1iuy s TYR 90 Ca 0.25 -1.52 0.21 0.00 -2.44 0.00 0.00 57.07 53.57 1iuy s TYR 90 Cb 0.03 -1.88 0.43 0.00 0.35 0.00 0.00 41.96 40.89 1iuy s TYR 90 CO 0.15 -0.73 1.18 1.33 -1.34 0.00 0.00 175.55 176.14 1iuy n VAL 91 N 4.40 0.77 0.31 3.14 0.24 0.54 -4.98 118.33 122.76 1iuy n VAL 91 Ca -0.21 -1.84 0.04 0.00 -2.04 0.00 0.00 64.34 60.29 1iuy n VAL 91 Cb 0.51 0.61 0.03 0.00 -1.47 0.00 0.00 33.84 33.52 1iuy n VAL 91 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69