#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 -0.43 -2.31 3.17 0.00 -1.26 -5.07 120.51 114.61 1iuy n ALA 2 Ca 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 53.44 53.15 1iuy n ALA 2 Cb 0.00 0.23 -0.01 0.00 0.00 0.00 0.00 19.45 19.68 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 -2.43 2.77 -2.85 0.00 0.00 -1.26 -5.06 120.51 111.69 1iuy n ALA 3 Ca -0.04 -1.71 -0.06 0.00 0.00 0.00 0.00 53.44 51.63 1iuy n ALA 3 Cb 0.14 -0.58 0.01 0.00 0.00 0.00 0.00 19.45 19.01 1iuy n ALA 3 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1iuy n LYS 4 N 0.31 -2.73 -3.98 0.00 5.02 -1.26 -5.00 118.16 110.51 1iuy n LYS 4 Ca -0.05 2.31 -0.34 0.00 -2.02 0.00 0.00 58.31 58.21 1iuy n LYS 4 Cb 0.97 -5.19 -0.15 0.00 -0.02 0.00 0.00 35.03 30.64 1iuy n LYS 4 CO 0.00 0.00 0.00 -0.65 -0.52 0.00 0.00 177.40 176.23 1iuy s GLN 5 N -2.15 3.20 0.00 1.97 -0.21 -1.26 -4.82 119.66 116.39 1iuy s GLN 5 Ca 0.15 -0.72 0.00 0.00 0.02 0.00 0.00 55.36 54.80 1iuy s GLN 5 Cb -0.04 -2.86 0.00 0.00 1.00 0.00 0.00 33.01 31.11 1iuy s GLN 5 CO 0.75 -0.22 0.00 0.41 -2.12 0.00 0.00 175.29 174.11 1iuy n GLY 6 N 4.73 0.08 0.10 3.09 0.00 -1.26 -5.06 105.19 106.86 1iuy n GLY 6 Ca -0.19 -0.01 -0.14 0.00 0.00 0.00 0.00 46.02 45.68 1iuy n GLY 6 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 1iuy h GLU 7 N 0.00 0.14 -5.85 1.61 9.09 -2.02 -3.48 114.58 114.07 1iuy h GLU 7 Ca 0.00 -0.25 -0.36 0.00 0.05 0.00 0.00 59.36 58.80 1iuy h GLU 7 Cb 0.00 0.09 0.12 0.00 -1.65 0.00 0.00 28.75 27.31 1iuy h GLU 7 CO 0.00 0.90 -0.82 0.43 0.05 0.00 0.00 179.01 179.57 1iuy n SER 8 N -3.31 -2.60 -3.41 3.06 7.64 -1.26 -4.96 113.62 108.78 1iuy n SER 8 Ca -0.18 -0.75 -0.27 0.00 1.01 0.00 0.00 58.87 58.68 1iuy n SER 8 Cb 1.04 -4.56 -0.08 0.00 -1.01 0.00 0.00 64.21 59.59 1iuy n SER 8 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 1iuy n ASP 9 N -3.08 3.45 -4.65 6.43 9.92 -1.26 -5.07 116.55 122.28 1iuy n ASP 9 Ca -0.25 -3.38 -0.43 0.00 -0.53 0.00 0.00 54.79 50.21 1iuy n ASP 9 Cb 0.66 -0.67 -0.02 0.00 -0.64 0.00 0.00 41.12 40.45 1iuy n ASP 9 CO 0.00 0.00 0.00 -2.16 0.13 0.00 0.00 177.20 175.17 1iuy s PRO 10 N -2.35 4.13 -0.08 -0.24 0.04 -1.26 -4.87 135.00 130.38 1iuy s PRO 10 Ca 0.39 1.80 0.10 0.00 0.04 0.00 0.00 61.00 63.34 1iuy s PRO 10 Cb 0.15 -3.88 -0.15 0.00 0.04 0.00 0.00 34.50 30.65 1iuy s PRO 10 CO -0.02 -0.86 0.11 -0.85 0.04 0.00 0.00 177.00 175.41 1iuy n GLU 11 N 6.97 1.62 -1.22 4.56 0.28 -1.26 -5.12 120.64 126.47 1iuy n GLU 11 Ca 0.16 -0.04 0.00 0.00 -0.16 0.00 0.00 57.16 57.12 1iuy n GLU 11 Cb 0.44 -1.28 0.00 0.00 1.43 0.00 0.00 31.44 32.03 1iuy n GLU 11 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 177.13 177.51 1iuy n ARG 12 N -2.25 -3.21 -1.77 3.44 1.74 -1.26 -4.82 116.66 108.54 1iuy n ARG 12 Ca -0.13 2.49 -0.41 0.00 -0.77 0.00 0.00 57.85 59.03 1iuy n ARG 12 Cb 0.68 -3.12 -0.01 0.00 -1.02 0.00 0.00 32.46 28.99 1iuy n ARG 12 CO 0.00 0.00 0.00 1.17 -1.52 0.00 0.00 177.63 177.28 1iuy n LYS 13 N -2.36 2.72 -3.61 5.56 3.00 -1.26 -4.97 118.16 117.23 1iuy n LYS 13 Ca 0.00 0.96 -0.40 0.00 -0.00 0.00 0.00 58.31 58.87 1iuy n LYS 13 Cb 0.38 -2.72 -0.10 0.00 0.00 0.00 0.00 35.03 32.59 1iuy n LYS 13 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.40 176.19 1iuy s GLU 14 N -1.44 2.54 -0.18 1.64 2.02 -1.26 -4.88 118.70 117.14 1iuy s GLU 14 Ca 0.58 -1.53 0.22 0.00 0.02 0.00 0.00 54.97 54.26 1iuy s GLU 14 Cb -0.48 -3.78 0.46 0.00 0.10 0.00 0.00 34.13 30.43 1iuy s GLU 14 CO 0.57 -1.00 1.16 -2.37 0.02 0.00 0.00 175.26 173.65 1iuy n THR 15 N 4.89 0.76 -2.24 3.63 5.66 -1.26 -4.87 114.28 120.85 1iuy n THR 15 Ca -0.09 -2.11 -0.08 0.00 -3.05 0.00 0.00 64.05 58.72 1iuy n THR 15 Cb 0.42 1.17 0.06 0.00 -1.55 0.00 0.00 70.33 70.43 1iuy n THR 15 CO 0.00 0.00 0.00 -1.14 -3.05 0.00 0.00 175.07 170.88 1iuy n ARG 16 N -0.34 2.22 0.00 1.09 0.63 -1.26 -5.04 116.66 113.96 1iuy n ARG 16 Ca 0.03 -3.53 0.00 0.00 -0.92 0.00 0.00 57.85 53.44 1iuy n ARG 16 Cb 0.90 -1.66 0.00 0.00 0.45 0.00 0.00 32.46 32.15 1iuy n ARG 16 CO 0.00 0.00 0.00 1.04 -2.51 0.00 0.00 177.63 176.16 1iuy n GLN 17 N -0.59 0.00 -2.50 -0.14 6.02 -1.26 -4.71 117.38 114.19 1iuy n GLN 17 Ca 0.24 0.00 -0.18 0.00 -0.01 0.00 0.00 57.00 57.04 1iuy n GLN 17 Cb 0.89 0.00 -0.00 0.00 1.02 0.00 0.00 30.24 32.15 1iuy n GLN 17 CO 0.00 0.00 0.00 1.17 -1.01 0.00 0.00 177.06 177.22 1iuy n LYS 18 N 0.00 -2.22 -0.09 -1.09 3.00 -1.26 -4.84 118.16 111.66 1iuy n LYS 18 Ca 0.00 0.85 -0.16 0.00 -0.00 0.00 0.00 58.31 59.00 1iuy n LYS 18 Cb 0.00 -5.52 -0.07 0.00 0.00 0.00 0.00 35.03 29.45 1iuy n LYS 18 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.40 177.68 1iuy n VAL 19 N -3.85 0.96 -3.66 3.15 0.31 -1.26 -5.02 118.33 108.95 1iuy n VAL 19 Ca -0.19 -0.30 -0.08 0.00 -0.01 0.00 0.00 64.34 63.76 1iuy n VAL 19 Cb 0.65 -1.46 -0.09 0.00 -0.91 0.00 0.00 33.84 32.04 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 -6.17 -0.52 0.40 4.52 -1.08 -1.26 -5.17 116.67 107.39 1iuy s ASP 20 Ca -0.24 1.11 0.00 0.00 -0.52 0.00 0.00 52.55 52.91 1iuy s ASP 20 Cb 0.08 1.39 0.00 0.00 -1.46 0.00 0.00 42.92 42.93 1iuy s ASP 20 CO 0.34 -0.22 0.03 -0.67 0.52 0.00 0.00 175.17 175.17 1iuy n ASP 21 N 5.07 3.02 0.05 -0.34 -0.08 -1.26 -5.11 116.55 117.89 1iuy n ASP 21 Ca -0.13 -2.70 0.00 0.00 -1.51 0.00 0.00 54.79 50.45 1iuy n ASP 21 Cb 0.51 0.24 0.00 0.00 2.34 0.00 0.00 41.12 44.22 1iuy n ASP 21 CO 0.00 0.00 0.00 0.47 0.12 0.00 0.00 177.20 177.79 1iuy n ASP 22 N -1.30 0.59 0.00 1.67 9.92 -1.26 -5.00 116.55 121.17 1iuy n ASP 22 Ca -0.15 0.15 0.00 0.00 -0.53 0.00 0.00 54.79 54.26 1iuy n ASP 22 Cb 0.50 -0.13 0.00 0.00 -0.64 0.00 0.00 41.12 40.85 1iuy n ASP 22 CO 0.00 0.00 0.00 0.54 0.13 0.00 0.00 177.20 177.87 1iuy n ARG 23 N -3.18 0.00 -0.08 -1.24 1.74 -1.26 -3.21 116.66 109.44 1iuy n ARG 23 Ca 0.00 0.00 -0.13 0.00 -0.77 0.00 0.00 57.85 56.95 1iuy n ARG 23 Cb 0.00 0.00 -0.06 0.00 -1.02 0.00 0.00 32.46 31.38 1iuy n ARG 23 CO 0.00 0.00 0.00 1.17 -1.52 0.00 0.00 177.63 177.28 1iuy n LYS 24 N 0.00 0.35 0.23 5.56 4.81 -1.26 -4.51 118.16 123.34 1iuy n LYS 24 Ca 0.00 0.11 0.16 0.00 -0.87 0.00 0.00 58.31 57.71 1iuy n LYS 24 Cb 0.00 -1.20 0.78 0.00 0.02 0.00 0.00 35.03 34.63 1iuy n LYS 24 CO 0.00 0.00 0.00 1.25 1.17 0.00 0.00 177.40 179.82 1iuy h HIS 25 N -0.22 0.00 0.06 5.64 2.76 -1.93 -2.44 115.15 119.02 1iuy h HIS 25 Ca -0.35 0.00 -0.00 0.00 -2.20 0.00 0.00 60.37 57.81 1iuy h HIS 25 Cb 1.44 0.00 0.00 0.00 1.55 0.00 0.00 27.41 30.41 1iuy h HIS 25 CO -0.01 0.00 -0.03 1.49 -1.30 0.00 0.00 177.93 178.08 1iuy h GLU 26 N 0.00 -0.08 -0.32 5.26 4.22 -1.79 -1.57 114.58 120.30 1iuy h GLU 26 Ca 0.00 0.01 -0.14 0.00 0.08 0.00 0.00 59.36 59.30 1iuy h GLU 26 Cb 0.14 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.40 1iuy h GLU 26 CO 0.00 0.40 -0.37 0.82 -2.18 0.00 0.00 179.01 177.68 1iuy h ILE 27 N -0.60 1.28 -0.24 2.32 2.04 -1.74 -2.55 117.51 118.03 1iuy h ILE 27 Ca -0.01 -1.54 -0.01 0.00 1.00 0.00 0.00 64.86 64.30 1iuy h ILE 27 Cb 0.52 1.43 -0.01 0.00 -0.74 0.00 0.00 36.82 38.02 1iuy h ILE 27 CO 0.01 0.50 0.11 -0.08 0.00 0.00 0.00 178.15 178.69 1iuy h GLU 28 N 0.63 0.35 -0.34 2.37 4.81 -1.51 -2.61 114.58 118.28 1iuy h GLU 28 Ca 0.06 -0.06 -0.02 0.00 -0.13 0.00 0.00 59.36 59.21 1iuy h GLU 28 Cb 0.92 -0.06 -0.02 0.00 0.63 0.00 0.00 28.75 30.22 1iuy h GLU 28 CO 0.08 0.38 0.11 0.00 -0.73 0.00 0.00 179.01 178.85 1iuy h ALA 29 N 0.96 1.56 -0.77 2.92 0.00 -1.26 -2.23 119.26 120.44 1iuy h ALA 29 Ca 0.08 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1iuy h ALA 29 Cb 0.15 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 17.75 1iuy h ALA 29 CO -0.01 0.34 0.49 0.00 0.00 0.00 0.00 179.25 180.07 1iuy h ALA 30 N 1.65 1.41 -0.43 0.00 0.00 -1.08 -1.39 119.26 119.42 1iuy h ALA 30 Ca 0.12 -0.07 -0.05 0.00 0.00 0.00 0.00 54.91 54.90 1iuy h ALA 30 Cb 0.14 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.60 1iuy h ALA 30 CO -0.01 0.53 0.06 0.82 0.00 0.00 0.00 179.25 180.65 1iuy h ILE 31 N 1.06 1.25 -0.08 0.00 2.04 -1.20 -2.21 117.51 118.36 1iuy h ILE 31 Ca 0.28 -0.92 -0.07 0.00 1.00 0.00 0.00 64.86 65.16 1iuy h ILE 31 Cb -0.08 1.01 -0.01 0.00 -0.74 0.00 0.00 36.82 36.99 1iuy h ILE 31 CO -0.06 0.32 -0.26 0.58 0.00 0.00 0.00 178.15 178.73 1iuy h VAL 32 N 0.57 1.22 -0.25 1.67 2.07 -1.33 0.05 116.25 120.26 1iuy h VAL 32 Ca 0.13 -1.05 -0.09 0.00 0.82 0.00 0.00 66.70 66.51 1iuy h VAL 32 Cb 0.40 1.45 -0.00 0.00 -1.52 0.00 0.00 31.29 31.62 1iuy h VAL 32 CO 0.01 0.31 -0.19 -0.09 0.02 0.00 0.00 177.57 177.63 1iuy h ARG 33 N 0.13 0.57 0.02 1.57 2.43 -1.00 -2.01 114.38 116.09 1iuy h ARG 33 Ca 0.02 -0.28 -0.00 0.00 -0.81 0.00 0.00 59.98 58.91 1iuy h ARG 33 Cb 0.53 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.08 1iuy h ARG 33 CO 0.04 0.86 -0.01 0.82 -1.51 0.00 0.00 179.97 180.17 1iuy h ILE 34 N 0.28 1.41 -0.30 1.20 2.04 -1.22 -3.17 117.51 117.74 1iuy h ILE 34 Ca 0.05 -1.41 0.09 0.00 1.00 0.00 0.00 64.86 64.58 1iuy h ILE 34 Cb 0.73 2.35 -0.01 0.00 -0.74 0.00 0.00 36.82 39.15 1iuy h ILE 34 CO 0.05 0.36 0.24 0.24 0.00 0.00 0.00 178.15 179.03 1iuy h MET 35 N -0.65 0.00 -0.06 2.37 2.86 -1.07 0.65 114.93 119.04 1iuy h MET 35 Ca -0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 1iuy h MET 35 Cb 0.61 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.26 1iuy h MET 35 CO 0.00 0.00 0.04 -0.22 1.06 0.00 0.00 176.91 177.79 1iuy h LYS 36 N 0.00 0.08 0.03 1.72 3.11 -1.33 0.62 116.57 120.79 1iuy h LYS 36 Ca 0.14 -0.00 -0.24 0.00 -2.81 0.00 0.00 60.65 57.74 1iuy h LYS 36 Cb 0.61 -0.02 -0.03 0.00 -1.00 0.00 0.00 32.23 31.80 1iuy h LYS 36 CO -0.00 0.05 -1.29 0.77 -2.81 0.00 0.00 179.45 176.16 1iuy h SER 37 N 0.08 0.11 0.15 4.20 0.02 -1.41 -3.36 113.55 113.34 1iuy h SER 37 Ca 0.02 -0.65 -0.05 0.00 -0.84 0.00 0.00 61.79 60.27 1iuy h SER 37 Cb -0.01 -0.04 -0.01 0.00 0.14 0.00 0.00 62.40 62.49 1iuy h SER 37 CO -0.00 1.53 -0.18 0.03 -1.14 0.00 0.00 176.83 177.06 1iuy h ARG 38 N -0.76 0.07 0.00 3.45 3.08 0.19 -3.46 114.38 116.96 1iuy h ARG 38 Ca -0.33 -0.02 0.00 0.00 0.07 0.00 0.00 59.98 59.71 1iuy h ARG 38 Cb 1.45 -0.01 0.00 0.00 0.08 0.00 0.00 29.97 31.49 1iuy h ARG 38 CO -0.12 0.26 0.00 1.63 -1.07 0.00 0.00 179.97 180.67 1iuy n LYS 39 N -4.29 0.00 -4.50 0.04 4.76 0.22 -4.69 118.16 109.70 1iuy n LYS 39 Ca -0.02 0.00 -0.34 0.00 -2.87 0.00 0.00 58.31 55.09 1iuy n LYS 39 Cb 0.27 0.00 -0.14 0.00 -1.84 0.00 0.00 35.03 33.32 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 3.47 0.17 1.97 2.20 -1.26 0.75 119.74 127.03 1iuy s LYS 40 Ca 0.00 -0.62 -0.00 0.00 -0.36 0.00 0.00 55.97 54.98 1iuy s LYS 40 Cb 0.00 -2.79 -0.04 0.00 -1.51 0.00 0.00 37.83 33.49 1iuy s LYS 40 CO 0.00 0.14 0.06 1.41 -0.36 0.00 0.00 175.35 176.61 1iuy s MET 41 N 0.57 1.07 0.25 4.03 1.75 -0.47 -5.00 119.30 121.49 1iuy s MET 41 Ca -0.06 -1.53 0.04 0.00 -1.25 0.00 0.00 55.69 52.89 1iuy s MET 41 Cb -0.15 0.09 0.04 0.00 2.84 0.00 0.00 34.83 37.65 1iuy s MET 41 CO 0.03 -0.26 0.30 1.04 -0.65 0.00 0.00 175.02 175.48 1iuy n GLN 42 N -0.20 0.91 -0.06 4.11 6.02 -1.26 0.60 117.38 127.50 1iuy n GLN 42 Ca -0.04 -1.40 -0.07 0.00 -0.01 0.00 0.00 57.00 55.48 1iuy n GLN 42 Cb 0.64 -0.03 -0.06 0.00 1.02 0.00 0.00 30.24 31.81 1iuy n GLN 42 CO 0.00 0.00 0.00 1.25 -1.01 0.00 0.00 177.06 177.30 1iuy h HIS 43 N 0.19 0.00 -0.62 1.08 6.17 -1.92 -2.88 115.15 117.16 1iuy h HIS 43 Ca -0.13 0.00 -0.09 0.00 0.71 0.00 0.00 60.37 60.86 1iuy h HIS 43 Cb 0.55 0.00 -0.02 0.00 2.52 0.00 0.00 27.41 30.45 1iuy h HIS 43 CO 0.00 0.51 0.02 -0.97 0.71 0.00 0.00 177.93 178.21 1iuy h ASN 44 N -1.00 1.05 -0.38 3.26 -1.24 -1.98 -2.09 115.58 113.21 1iuy h ASN 44 Ca -0.02 -0.29 -0.01 0.00 0.71 0.00 0.00 56.30 56.69 1iuy h ASN 44 Cb 0.53 -0.28 -0.02 0.00 0.73 0.00 0.00 38.32 39.28 1iuy h ASN 44 CO -0.01 1.09 0.20 0.58 -1.29 0.00 0.00 177.43 177.99 1iuy h VAL 45 N 0.99 1.16 -0.64 2.57 2.07 -1.98 0.11 116.25 120.53 1iuy h VAL 45 Ca 0.18 -0.44 -0.04 0.00 0.82 0.00 0.00 66.70 67.23 1iuy h VAL 45 Cb 0.54 0.75 -0.03 0.00 -1.52 0.00 0.00 31.29 31.03 1iuy h VAL 45 CO 0.03 0.17 0.24 0.25 0.02 0.00 0.00 177.57 178.27 1iuy h LEU 46 N 0.48 0.86 -0.11 2.57 5.85 -1.39 -0.29 115.31 123.28 1iuy h LEU 46 Ca 0.13 -0.12 -0.05 0.00 0.84 0.00 0.00 57.88 58.68 1iuy h LEU 46 Cb 0.09 -0.22 -0.00 0.00 0.37 0.00 0.00 40.66 40.90 1iuy h LEU 46 CO -0.02 0.78 -0.13 0.58 -0.34 0.00 0.00 178.44 179.31 1iuy h VAL 47 N 0.92 1.37 -0.11 1.05 2.07 -1.02 0.17 116.25 120.69 1iuy h VAL 47 Ca 0.21 -1.33 -0.05 0.00 0.82 0.00 0.00 66.70 66.35 1iuy h VAL 47 Cb 0.20 2.00 -0.01 0.00 -1.52 0.00 0.00 31.29 31.96 1iuy h VAL 47 CO -0.02 0.38 -0.17 0.00 0.02 0.00 0.00 177.57 177.79 1iuy h ALA 48 N 0.56 1.51 0.00 1.67 0.00 -0.63 0.49 119.26 122.87 1iuy h ALA 48 Ca 0.01 -0.22 -0.02 0.00 0.00 0.00 0.00 54.91 54.69 1iuy h ALA 48 Cb 0.68 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.39 1iuy h ALA 48 CO 0.03 0.35 -0.20 0.93 0.00 0.00 0.00 179.25 180.37 1iuy h GLU 49 N 0.17 0.00 -0.32 0.00 3.07 -1.02 -2.96 114.58 113.52 1iuy h GLU 49 Ca 0.03 0.00 0.02 0.00 -0.50 0.00 0.00 59.36 58.91 1iuy h GLU 49 Cb 0.40 0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 28.29 1iuy h GLU 49 CO 0.03 0.36 0.18 0.28 -1.40 0.00 0.00 179.01 178.45 1iuy h VAL 50 N -1.00 1.01 0.17 3.13 2.07 -0.70 0.74 116.25 121.68 1iuy h VAL 50 Ca -0.03 -0.12 -0.01 0.00 0.82 0.00 0.00 66.70 67.36 1iuy h VAL 50 Cb 0.47 0.62 -0.00 0.00 -1.52 0.00 0.00 31.29 30.86 1iuy h VAL 50 CO -0.02 0.07 -0.10 0.74 0.02 0.00 0.00 177.57 178.28 1iuy h THR 51 N 0.36 0.80 -0.38 2.57 2.02 -1.06 -0.03 112.91 117.20 1iuy h THR 51 Ca 0.13 0.00 -0.05 0.00 0.77 0.00 0.00 66.41 67.26 1iuy h THR 51 Cb 0.02 0.80 -0.01 0.00 -1.74 0.00 0.00 68.15 67.22 1iuy h THR 51 CO -0.08 0.00 0.02 1.56 0.37 0.00 0.00 175.52 177.40 1iuy h GLN 52 N -0.25 0.65 -0.12 6.66 4.20 -1.35 -1.46 115.11 123.43 1iuy h GLN 52 Ca -0.02 -0.20 0.01 0.00 0.06 0.00 0.00 58.65 58.51 1iuy h GLN 52 Cb 0.20 -0.06 -0.01 0.00 0.30 0.00 0.00 27.48 27.91 1iuy h GLN 52 CO 0.03 0.74 0.08 1.96 -0.67 0.00 0.00 178.83 180.97 1iuy h GLN 53 N 0.48 0.12 -0.57 1.46 4.20 0.64 -1.70 115.11 119.73 1iuy h GLN 53 Ca 0.11 -0.01 -0.35 0.00 0.06 0.00 0.00 58.65 58.46 1iuy h GLN 53 Cb 0.43 -0.03 -0.21 0.00 0.30 0.00 0.00 27.48 27.97 1iuy h GLN 53 CO 0.01 0.08 -0.01 1.28 -0.67 0.00 0.00 178.83 179.52 1iuy n LEU 54 N -4.52 5.02 -0.12 1.46 4.77 -0.03 -4.54 117.00 119.04 1iuy n LEU 54 Ca -0.01 -4.02 -0.16 0.00 -0.03 0.00 0.00 56.01 51.80 1iuy n LEU 54 Cb 0.12 -0.65 -0.13 0.00 -2.33 0.00 0.00 43.42 40.43 1iuy n LEU 54 CO 0.34 1.43 -1.29 0.29 -1.33 0.00 0.00 177.39 176.84 1iuy n LYS 55 N -1.03 0.67 0.10 3.23 4.76 -0.58 -3.70 118.16 121.61 1iuy n LYS 55 Ca 0.42 0.10 0.04 0.00 -2.87 0.00 0.00 58.31 56.00 1iuy n LYS 55 Cb 1.03 -1.51 0.45 0.00 -1.84 0.00 0.00 35.03 33.16 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 0.27 1.66 0.00 7.82 0.00 -1.80 -3.28 119.26 123.93 1iuy h ALA 56 Ca -0.56 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.24 1iuy h ALA 56 Cb 1.98 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 19.67 1iuy h ALA 56 CO -0.06 0.26 -0.02 -0.09 0.00 0.00 0.00 179.25 179.35 1iuy h ARG 57 N 0.31 0.00 0.00 0.00 2.43 -1.87 -3.49 114.38 111.76 1iuy h ARG 57 Ca 0.07 0.00 -0.41 0.00 -0.81 0.00 0.00 59.98 58.83 1iuy h ARG 57 Cb 0.15 0.00 -0.09 0.00 -0.42 0.00 0.00 29.97 29.61 1iuy h ARG 57 CO -0.00 0.00 -0.35 1.97 -1.51 0.00 0.00 179.97 180.08 1iuy n PHE 58 N -2.97 0.09 -3.52 2.20 1.16 -1.24 -5.10 117.46 108.08 1iuy n PHE 58 Ca -0.00 -1.96 -0.40 0.00 -1.87 0.00 0.00 57.45 53.22 1iuy n PHE 58 Cb 0.01 0.00 -0.04 0.00 -1.61 0.00 0.00 39.48 37.84 1iuy n PHE 58 CO 0.00 0.00 0.00 -0.51 -1.87 0.00 0.00 176.76 174.38 1iuy s LEU 59 N 0.00 5.88 0.00 5.98 1.02 -1.26 -3.91 118.68 126.39 1iuy s LEU 59 Ca 0.16 -3.56 0.00 0.00 0.02 0.00 0.00 54.13 50.74 1iuy s LEU 59 Cb 0.01 -2.03 0.00 0.00 0.02 0.00 0.00 46.19 44.19 1iuy s LEU 59 CO 0.11 -0.25 0.00 -0.81 0.02 0.00 0.00 176.35 175.42 1iuy n PRO 60 N 2.63 -0.60 -3.64 1.29 -0.04 -1.26 -5.11 135.00 128.27 1iuy n PRO 60 Ca 0.21 0.00 -0.07 0.00 -0.04 0.00 0.00 63.50 63.60 1iuy n PRO 60 Cb 0.38 0.00 -0.07 0.00 -0.04 0.00 0.00 33.50 33.78 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 -1.50 -0.72 0.56 3.54 0.15 -1.26 -5.03 113.70 109.44 1iuy s SER 61 Ca 0.00 1.21 0.30 0.00 0.70 0.00 0.00 55.95 58.16 1iuy s SER 61 Cb 0.00 1.28 1.46 0.00 -1.71 0.00 0.00 66.02 67.05 1iuy s SER 61 CO 0.00 -0.20 1.89 -0.65 1.20 0.00 0.00 173.24 175.49 1iuy h PRO 62 N 6.05 0.00 -0.90 5.44 0.11 -1.98 -1.74 132.00 138.99 1iuy h PRO 62 Ca -0.29 0.00 0.23 0.00 0.11 0.00 0.00 66.00 66.05 1iuy h PRO 62 Cb 1.20 0.00 -0.13 0.00 0.11 0.00 0.00 31.00 32.18 1iuy h PRO 62 CO 0.15 0.00 0.37 0.28 -0.21 0.00 0.00 178.00 178.59 1iuy h VAL 63 N 0.00 0.43 0.05 3.15 2.07 -2.01 0.22 116.25 120.17 1iuy h VAL 63 Ca 0.32 -0.12 -0.27 0.00 0.82 0.00 0.00 66.70 67.45 1iuy h VAL 63 Cb 1.43 0.05 -0.02 0.00 -1.52 0.00 0.00 31.29 31.23 1iuy h VAL 63 CO -0.00 0.06 -1.36 -0.37 0.02 0.00 0.00 177.57 175.92 1iuy h VAL 64 N 0.36 1.31 -0.91 2.57 -1.51 -1.75 -3.32 116.25 113.00 1iuy h VAL 64 Ca 0.57 -3.02 -0.01 0.00 -1.23 0.00 0.00 66.70 63.01 1iuy h VAL 64 Cb 1.11 2.73 -0.04 0.00 -2.13 0.00 0.00 31.29 32.95 1iuy h VAL 64 CO -0.56 0.81 0.55 0.40 -1.23 0.00 0.00 177.57 177.54 1iuy h ILE 65 N 0.03 1.25 -0.25 7.19 2.04 -0.83 -1.00 117.51 125.95 1iuy h ILE 65 Ca -0.16 -0.55 -0.00 0.00 1.00 0.00 0.00 64.86 65.15 1iuy h ILE 65 Cb 1.92 -0.03 -0.01 0.00 -0.74 0.00 0.00 36.82 37.96 1iuy h ILE 65 CO 0.13 0.26 0.15 0.11 0.00 0.00 0.00 178.15 178.81 1iuy h LYS 66 N 1.26 0.34 -0.47 2.37 1.57 -0.80 -1.86 116.57 118.98 1iuy h LYS 66 Ca 0.33 -0.03 -0.06 0.00 -1.87 0.00 0.00 60.65 59.02 1iuy h LYS 66 Cb -0.05 -0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.16 1iuy h LYS 66 CO -0.06 0.26 0.05 0.87 -0.57 0.00 0.00 179.45 180.00 1iuy h LYS 67 N 0.32 0.73 -0.83 3.15 1.79 -1.58 -2.39 116.57 117.76 1iuy h LYS 67 Ca 0.09 -0.17 -0.03 0.00 -2.18 0.00 0.00 60.65 58.37 1iuy h LYS 67 Cb 0.01 -0.10 -0.04 0.00 -1.58 0.00 0.00 32.23 30.52 1iuy h LYS 67 CO -0.02 0.71 0.41 0.00 -1.08 0.00 0.00 179.45 179.47 1iuy h ARG 68 N 0.70 1.19 0.23 3.15 -0.00 -0.77 -2.32 114.38 116.56 1iuy h ARG 68 Ca 0.15 -0.17 -0.01 0.00 -0.50 0.00 0.00 59.98 59.45 1iuy h ARG 68 Cb 0.35 -0.22 0.00 0.00 0.00 0.00 0.00 29.97 30.11 1iuy h ARG 68 CO 0.01 0.91 -0.11 0.82 0.00 0.00 0.00 179.97 181.60 1iuy h ILE 69 N 1.18 0.84 -0.80 2.04 2.04 -0.98 -1.14 117.51 120.69 1iuy h ILE 69 Ca 0.29 -0.63 0.22 0.00 1.00 0.00 0.00 64.86 65.74 1iuy h ILE 69 Cb 0.10 1.19 -0.04 0.00 -0.74 0.00 0.00 36.82 37.34 1iuy h ILE 69 CO -0.04 0.13 0.57 -0.08 0.00 0.00 0.00 178.15 178.73 1iuy h GLU 70 N -0.64 0.07 0.04 2.37 4.57 -1.35 0.12 114.58 119.76 1iuy h GLU 70 Ca -0.03 -0.00 -0.25 0.00 -1.18 0.00 0.00 59.36 57.90 1iuy h GLU 70 Cb 0.46 -0.01 -0.03 0.00 -0.16 0.00 0.00 28.75 29.00 1iuy h GLU 70 CO 0.05 0.04 -1.24 0.78 -1.18 0.00 0.00 179.01 177.46 1iuy h GLY 71 N 0.07 0.08 1.21 1.92 0.00 -1.24 -3.32 103.07 101.80 1iuy h GLY 71 Ca 0.39 -0.22 -0.10 0.00 0.00 0.00 0.00 47.33 47.40 1iuy h GLY 71 CO -0.03 0.19 -0.10 1.41 0.00 0.00 0.00 176.54 178.01 1iuy h LEU 72 N 0.02 0.92 -1.24 3.11 3.38 0.51 -2.56 115.31 119.45 1iuy h LEU 72 Ca -0.11 -0.29 0.03 0.00 0.09 0.00 0.00 57.88 57.59 1iuy h LEU 72 Cb 1.88 -0.25 -0.04 0.00 0.09 0.00 0.00 40.66 42.34 1iuy h LEU 72 CO 0.14 1.03 0.53 0.40 0.09 0.00 0.00 178.44 180.62 1iuy h ILE 73 N 0.83 1.15 0.00 1.22 2.04 -1.43 0.98 117.51 122.31 1iuy h ILE 73 Ca 0.13 -0.35 -0.04 0.00 1.00 0.00 0.00 64.86 65.60 1iuy h ILE 73 Cb 0.63 0.05 -0.01 0.00 -0.74 0.00 0.00 36.82 36.76 1iuy h ILE 73 CO 0.04 0.18 -0.20 -0.08 0.00 0.00 0.00 178.15 178.09 1iuy h GLU 74 N 1.01 0.00 -0.66 2.37 4.81 -1.60 -2.97 114.58 117.54 1iuy h GLU 74 Ca 0.31 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.54 1iuy h GLU 74 Cb -0.02 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.36 1iuy h GLU 74 CO -0.08 0.20 0.00 0.54 -0.73 0.00 0.00 179.01 178.94 1iuy n ARG 75 N -3.25 3.13 -2.21 1.92 1.74 -0.35 -4.88 116.66 112.76 1iuy n ARG 75 Ca 0.01 -1.93 -0.19 0.00 -0.77 0.00 0.00 57.85 54.97 1iuy n ARG 75 Cb 0.50 -1.83 -0.02 0.00 -1.02 0.00 0.00 32.46 30.09 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 0.53 -1.49 -0.09 5.56 1.02 -1.07 -4.89 120.64 120.20 1iuy n GLU 76 Ca 0.17 0.98 -0.13 0.00 -0.02 0.00 0.00 57.16 58.16 1iuy n GLU 76 Cb 0.74 -5.50 -0.05 0.00 -0.02 0.00 0.00 31.44 26.61 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 -3.72 0.48 -4.48 -0.32 4.02 0.20 -3.54 117.16 109.80 1iuy n TYR 77 Ca -0.22 0.21 -0.25 0.00 -0.01 0.00 0.00 57.90 57.63 1iuy n TYR 77 Cb 0.67 -0.77 -0.05 0.00 -0.02 0.00 0.00 39.34 39.17 1iuy n TYR 77 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 176.86 177.13 1iuy n LEU 78 N -4.48 0.00 -3.61 7.72 4.77 -1.16 -1.13 117.00 119.13 1iuy n LEU 78 Ca -0.21 -2.50 -0.04 0.00 -0.03 0.00 0.00 56.01 53.22 1iuy n LEU 78 Cb 0.52 0.23 -0.03 0.00 -2.33 0.00 0.00 43.42 41.82 1iuy n LEU 78 CO 0.14 -0.39 1.03 0.00 -1.33 0.00 0.00 177.39 176.85 1iuy s ALA 79 N -2.69 -2.08 0.26 -1.18 0.00 -0.29 -4.14 121.76 111.65 1iuy s ALA 79 Ca 0.04 1.69 -0.24 0.00 0.00 0.00 0.00 51.96 53.45 1iuy s ALA 79 Cb -0.00 -0.47 -0.09 0.00 0.00 0.00 0.00 23.12 22.56 1iuy s ALA 79 CO 0.02 -0.50 0.85 1.03 0.00 0.00 0.00 175.76 177.17 1iuy s ARG 80 N -1.99 4.50 0.80 0.00 0.52 -1.26 0.91 118.95 122.43 1iuy s ARG 80 Ca 0.09 1.17 -0.12 0.00 -0.52 0.00 0.00 55.73 56.34 1iuy s ARG 80 Cb -0.01 -2.93 0.08 0.00 0.52 0.00 0.00 34.95 32.61 1iuy s ARG 80 CO -0.05 0.38 1.14 0.95 0.02 0.00 0.00 175.30 177.75 1iuy s THR 81 N -1.49 2.58 0.21 0.02 -4.23 -1.08 -4.87 115.64 106.78 1iuy s THR 81 Ca 0.45 0.22 -0.06 0.00 -1.18 0.00 0.00 61.69 61.12 1iuy s THR 81 Cb -0.19 -2.55 0.07 0.00 1.34 0.00 0.00 72.50 71.17 1iuy s THR 81 CO 0.24 -0.21 1.67 1.55 -0.54 0.00 0.00 174.62 177.32 1iuy h PRO 82 N -1.08 0.94 0.08 3.99 0.13 -1.96 -3.34 132.00 130.76 1iuy h PRO 82 Ca -0.45 -0.31 -0.00 0.00 -0.87 0.00 0.00 66.00 64.37 1iuy h PRO 82 Cb 1.26 -0.08 0.00 0.00 0.13 0.00 0.00 31.00 32.31 1iuy h PRO 82 CO 0.47 0.96 -0.04 1.49 -0.23 0.00 0.00 178.00 180.66 1iuy h GLU 83 N 0.85 -0.10 -6.27 0.86 4.57 -2.01 -3.47 114.58 109.01 1iuy h GLU 83 Ca 0.15 0.01 -0.46 0.00 -1.18 0.00 0.00 59.36 57.87 1iuy h GLU 83 Cb 0.58 0.02 -0.01 0.00 -0.16 0.00 0.00 28.75 29.18 1iuy h GLU 83 CO 0.03 -0.07 -0.38 0.34 -1.18 0.00 0.00 179.01 177.76 1iuy s ASP 84 N -4.37 5.62 -0.10 1.04 2.15 -1.25 -5.05 116.67 114.71 1iuy s ASP 84 Ca -0.02 -0.36 0.07 0.00 0.43 0.00 0.00 52.55 52.67 1iuy s ASP 84 Cb 0.00 -1.05 -0.11 0.00 -0.30 0.00 0.00 42.92 41.46 1iuy s ASP 84 CO 0.05 -0.44 0.01 -2.11 -0.17 0.00 0.00 175.17 172.51 1iuy n ARG 85 N -1.54 2.07 0.27 4.34 1.85 -1.26 -2.64 116.66 119.75 1iuy n ARG 85 Ca -0.00 0.01 0.13 0.00 -1.00 0.00 0.00 57.85 56.99 1iuy n ARG 85 Cb 0.59 -1.25 0.82 0.00 -1.05 0.00 0.00 32.46 31.57 1iuy n ARG 85 CO 0.00 0.00 0.00 0.87 -0.01 0.00 0.00 177.63 178.49 1iuy h LYS 86 N 0.00 0.00 -6.83 2.89 6.56 -1.96 -3.43 116.57 113.80 1iuy h LYS 86 Ca -0.26 0.00 -0.49 0.00 -1.06 0.00 0.00 60.65 58.84 1iuy h LYS 86 Cb 1.56 0.00 -0.01 0.00 -0.57 0.00 0.00 32.23 33.21 1iuy h LYS 86 CO 0.00 0.00 0.15 0.08 -2.06 0.00 0.00 179.45 177.62 1iuy s VAL 87 N -4.78 4.67 0.30 0.50 1.01 -1.26 -3.22 120.40 117.63 1iuy s VAL 87 Ca -0.05 0.92 0.11 0.00 0.00 0.00 0.00 61.98 62.95 1iuy s VAL 87 Cb 0.16 -3.66 -0.06 0.00 0.00 0.00 0.00 36.38 32.83 1iuy s VAL 87 CO 0.59 -0.34 -0.15 -0.31 0.00 0.00 0.00 175.10 174.89 1iuy s TYR 88 N -2.17 2.30 -0.03 5.22 2.02 0.20 -2.86 117.35 122.03 1iuy s TYR 88 Ca 0.54 -0.42 -0.06 0.00 -0.37 0.00 0.00 57.07 56.76 1iuy s TYR 88 Cb -0.10 -1.14 0.01 0.00 -0.40 0.00 0.00 41.96 40.33 1iuy s TYR 88 CO 0.22 0.64 0.14 0.95 -1.57 0.00 0.00 175.55 175.93 1iuy s THR 89 N -2.59 0.04 -0.34 -0.71 -4.23 0.26 -1.37 115.64 106.70 1iuy s THR 89 Ca 0.31 -0.31 -0.27 0.00 -1.18 0.00 0.00 61.69 60.24 1iuy s THR 89 Cb -0.02 -0.31 0.01 0.00 1.34 0.00 0.00 72.50 73.53 1iuy s THR 89 CO 0.15 -0.17 0.97 -0.47 -0.54 0.00 0.00 174.62 174.56 1iuy s TYR 90 N -0.57 3.12 -0.26 3.99 5.04 0.23 -1.13 117.35 127.77 1iuy s TYR 90 Ca -0.07 0.96 0.10 0.00 -2.44 0.00 0.00 57.07 55.62 1iuy s TYR 90 Cb -0.04 -3.63 0.45 0.00 0.35 0.00 0.00 41.96 39.10 1iuy s TYR 90 CO 0.01 -0.78 1.19 1.33 -1.34 0.00 0.00 175.55 175.96 1iuy n VAL 91 N 5.89 2.22 0.92 3.14 0.24 -0.28 -4.95 118.33 125.51 1iuy n VAL 91 Ca 0.09 -3.72 0.11 0.00 -2.04 0.00 0.00 64.34 58.78 1iuy n VAL 91 Cb 0.48 -0.59 0.09 0.00 -1.47 0.00 0.00 33.84 32.35 1iuy n VAL 91 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69