#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 -3.79 -2.60 3.04 0.00 -1.26 -4.99 120.51 110.91 1iuy n ALA 2 Ca 0.00 0.91 -0.03 0.00 0.00 0.00 0.00 53.44 54.32 1iuy n ALA 2 Cb 0.00 -1.57 -0.03 0.00 0.00 0.00 0.00 19.45 17.86 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 -4.19 -3.62 -3.66 0.00 0.00 -1.26 -5.07 120.51 102.71 1iuy n ALA 3 Ca -0.09 1.62 -0.08 0.00 0.00 0.00 0.00 53.44 54.89 1iuy n ALA 3 Cb 0.69 -3.17 -0.09 0.00 0.00 0.00 0.00 19.45 16.88 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 -1.05 0.39 -0.13 0.00 2.47 -1.26 -5.15 119.74 115.01 1iuy s LYS 4 Ca -0.17 1.06 -0.06 0.00 -1.56 0.00 0.00 55.97 55.24 1iuy s LYS 4 Cb 0.01 0.33 0.06 0.00 -1.46 0.00 0.00 37.83 36.77 1iuy s LYS 4 CO 0.77 -0.22 0.28 -1.14 0.16 0.00 0.00 175.35 175.20 1iuy s GLN 5 N 2.38 0.22 0.00 4.03 2.00 -1.26 -5.09 119.66 121.94 1iuy s GLN 5 Ca -0.04 0.65 0.00 0.00 -2.00 0.00 0.00 55.36 53.97 1iuy s GLN 5 Cb -0.11 -0.06 0.00 0.00 0.80 0.00 0.00 33.01 33.64 1iuy s GLN 5 CO -0.14 -0.20 0.00 0.41 -0.50 0.00 0.00 175.29 174.86 1iuy n GLY 6 N 4.59 -0.68 1.44 2.59 0.00 -1.26 -5.17 105.19 106.70 1iuy n GLY 6 Ca -0.19 0.64 0.03 0.00 0.00 0.00 0.00 46.02 46.49 1iuy n GLY 6 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1iuy n GLU 7 N 0.00 -3.71 -3.09 1.61 1.02 -1.26 -5.03 120.64 110.18 1iuy n GLU 7 Ca 0.00 2.90 0.04 0.00 -0.02 0.00 0.00 57.16 60.08 1iuy n GLU 7 Cb 0.00 -3.71 -0.00 0.00 -0.02 0.00 0.00 31.44 27.71 1iuy n GLU 7 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 1iuy s SER 8 N -5.57 -0.81 -0.78 1.62 0.15 -1.26 -5.10 113.70 101.96 1iuy s SER 8 Ca 0.00 -0.04 0.03 0.00 0.70 0.00 0.00 55.95 56.64 1iuy s SER 8 Cb 0.00 1.38 0.19 0.00 -1.71 0.00 0.00 66.02 65.88 1iuy s SER 8 CO 0.00 -0.13 0.61 -0.90 1.20 0.00 0.00 173.24 174.02 1iuy n ASP 9 N 4.87 3.50 -4.73 5.45 5.75 -1.26 -5.09 116.55 125.03 1iuy n ASP 9 Ca 0.08 -3.20 -0.30 0.00 -0.01 0.00 0.00 54.79 51.36 1iuy n ASP 9 Cb 0.58 -0.86 0.13 0.00 -1.03 0.00 0.00 41.12 39.94 1iuy n ASP 9 CO 0.00 0.00 0.00 -2.16 -0.11 0.00 0.00 177.20 174.93 1iuy s PRO 10 N -1.49 1.39 0.04 0.11 0.04 -1.26 -4.76 135.00 129.07 1iuy s PRO 10 Ca 0.26 0.82 0.00 0.00 0.04 0.00 0.00 61.00 62.12 1iuy s PRO 10 Cb -0.04 -1.82 0.00 0.00 0.04 0.00 0.00 34.50 32.67 1iuy s PRO 10 CO -0.15 -2.15 0.00 0.39 0.04 0.00 0.00 177.00 175.13 1iuy n GLU 11 N -3.82 -5.19 -3.69 4.56 1.02 -1.26 -4.95 120.64 107.32 1iuy n GLU 11 Ca 0.07 3.76 -0.39 0.00 -0.02 0.00 0.00 57.16 60.58 1iuy n GLU 11 Cb 0.55 -4.63 -0.11 0.00 -0.02 0.00 0.00 31.44 27.23 1iuy n GLU 11 CO 0.00 0.00 0.00 1.03 1.18 0.00 0.00 177.13 179.34 1iuy s ARG 12 N -0.65 2.61 0.47 3.49 0.52 -1.26 -4.96 118.95 119.17 1iuy s ARG 12 Ca 0.00 -1.28 0.00 0.00 -0.52 0.00 0.00 55.73 53.93 1iuy s ARG 12 Cb 0.00 -3.60 0.00 0.00 0.52 0.00 0.00 34.95 31.87 1iuy s ARG 12 CO 0.00 -0.78 0.00 1.63 0.02 0.00 0.00 175.30 176.17 1iuy n LYS 13 N 4.86 -4.11 -2.70 3.54 4.76 -1.26 -5.00 118.16 118.25 1iuy n LYS 13 Ca -0.11 3.06 -0.04 0.00 -2.87 0.00 0.00 58.31 58.35 1iuy n LYS 13 Cb 0.44 -3.45 0.10 0.00 -1.84 0.00 0.00 35.03 30.29 1iuy n LYS 13 CO 0.00 0.00 0.00 -1.91 -1.37 0.00 0.00 177.40 174.12 1iuy n GLU 14 N -0.88 1.34 -2.71 1.97 2.13 -1.26 -4.95 120.64 116.29 1iuy n GLU 14 Ca 0.00 -1.98 -0.04 0.00 0.66 0.00 0.00 57.16 55.81 1iuy n GLU 14 Cb 0.00 -0.21 0.10 0.00 0.27 0.00 0.00 31.44 31.60 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 -0.93 0.34 -1.38 6.31 -1.04 -1.26 -4.94 114.28 111.38 1iuy n THR 15 Ca -0.06 -1.69 -0.18 0.00 -2.04 0.00 0.00 64.05 60.08 1iuy n THR 15 Cb 0.85 1.03 0.17 0.00 -1.82 0.00 0.00 70.33 70.56 1iuy n THR 15 CO 0.00 0.00 0.00 -1.14 -0.64 0.00 0.00 175.07 173.29 1iuy n ARG 16 N -1.00 2.20 -4.04 -2.82 0.63 -1.26 -4.97 116.66 105.40 1iuy n ARG 16 Ca -0.07 -3.18 -0.36 0.00 -0.92 0.00 0.00 57.85 53.32 1iuy n ARG 16 Cb 0.85 -2.05 -0.07 0.00 0.45 0.00 0.00 32.46 31.64 1iuy n ARG 16 CO 0.00 0.00 0.00 -1.14 -2.51 0.00 0.00 177.63 173.98 1iuy s GLN 17 N -3.36 3.30 -0.30 -0.14 0.74 -1.26 -5.09 119.66 113.55 1iuy s GLN 17 Ca 0.53 -0.22 -0.11 0.00 0.05 0.00 0.00 55.36 55.61 1iuy s GLN 17 Cb 0.45 -3.06 0.14 0.00 1.10 0.00 0.00 33.01 31.64 1iuy s GLN 17 CO 0.05 0.75 0.74 0.21 -0.55 0.00 0.00 175.29 176.48 1iuy s LYS 18 N -0.96 0.51 0.02 1.67 2.47 -1.26 -5.08 119.74 117.11 1iuy s LYS 18 Ca 0.14 1.26 0.00 0.00 -1.56 0.00 0.00 55.97 55.81 1iuy s LYS 18 Cb -0.12 0.76 0.00 0.00 -1.46 0.00 0.00 37.83 37.01 1iuy s LYS 18 CO 0.03 -0.19 0.00 0.28 0.16 0.00 0.00 175.35 175.63 1iuy n VAL 19 N 5.33 0.07 -3.30 4.02 0.31 -1.26 -5.07 118.33 118.43 1iuy n VAL 19 Ca -0.11 0.02 -0.10 0.00 -0.01 0.00 0.00 64.34 64.14 1iuy n VAL 19 Cb 0.50 -0.54 0.01 0.00 -0.91 0.00 0.00 33.84 32.90 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 -2.62 -6.80 -2.98 4.52 8.00 -1.26 -4.02 116.55 111.39 1iuy n ASP 20 Ca 0.00 -0.42 -0.03 0.00 0.71 0.00 0.00 54.79 55.04 1iuy n ASP 20 Cb 0.00 -4.30 0.00 0.00 -0.02 0.00 0.00 41.12 36.80 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 -2.18 -7.85 -0.94 -2.24 9.92 -1.26 -4.98 116.55 107.02 1iuy n ASP 21 Ca -0.09 0.16 0.04 0.00 -0.53 0.00 0.00 54.79 54.37 1iuy n ASP 21 Cb 0.56 -5.32 0.06 0.00 -0.64 0.00 0.00 41.12 35.78 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 -1.21 1.03 -0.09 -2.24 9.92 -1.26 -4.79 116.55 117.92 1iuy n ASP 22 Ca 0.04 -2.48 -0.10 0.00 -0.53 0.00 0.00 54.79 51.72 1iuy n ASP 22 Cb 0.49 -0.33 -0.14 0.00 -0.64 0.00 0.00 41.12 40.50 1iuy n ASP 22 CO 0.00 0.00 0.00 -2.11 0.13 0.00 0.00 177.20 175.22 1iuy n ARG 23 N -0.13 0.97 -2.31 -1.24 1.85 -1.26 -4.43 116.66 110.10 1iuy n ARG 23 Ca 0.08 0.02 -0.35 0.00 -1.00 0.00 0.00 57.85 56.60 1iuy n ARG 23 Cb 0.90 -1.46 0.02 0.00 -1.05 0.00 0.00 32.46 30.86 1iuy n ARG 23 CO 0.00 0.00 0.00 1.17 -0.01 0.00 0.00 177.63 178.79 1iuy n LYS 24 N -2.76 3.45 0.00 2.89 3.00 -1.26 -4.50 118.16 118.98 1iuy n LYS 24 Ca -0.32 -4.14 0.00 0.00 -0.00 0.00 0.00 58.31 53.85 1iuy n LYS 24 Cb 1.06 -2.29 0.00 0.00 0.00 0.00 0.00 35.03 33.79 1iuy n LYS 24 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.40 178.98 1iuy n HIS 25 N -0.41 -0.94 -0.28 5.64 -0.00 -1.26 -4.82 115.22 113.15 1iuy n HIS 25 Ca 0.46 0.00 0.02 0.00 0.46 0.00 0.00 57.72 58.66 1iuy n HIS 25 Cb 0.37 0.34 0.23 0.00 -0.12 0.00 0.00 29.99 30.81 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 1.03 -0.16 1.57 4.57 -1.79 -1.83 114.58 117.98 1iuy h GLU 26 Ca 0.00 -0.06 -0.19 0.00 -1.18 0.00 0.00 59.36 57.93 1iuy h GLU 26 Cb 0.00 -0.23 -0.00 0.00 -0.16 0.00 0.00 28.75 28.36 1iuy h GLU 26 CO 0.00 0.68 -0.67 0.82 -1.18 0.00 0.00 179.01 178.67 1iuy h ILE 27 N 1.06 1.32 -0.64 2.32 2.04 -1.91 -2.90 117.51 118.80 1iuy h ILE 27 Ca 0.35 -1.94 0.00 0.00 1.00 0.00 0.00 64.86 64.27 1iuy h ILE 27 Cb 0.05 1.91 -0.03 0.00 -0.74 0.00 0.00 36.82 38.01 1iuy h ILE 27 CO -0.11 0.60 0.41 -0.08 0.00 0.00 0.00 178.15 178.97 1iuy h GLU 28 N 0.45 0.86 -0.26 2.37 4.81 -1.70 -2.20 114.58 118.92 1iuy h GLU 28 Ca -0.02 -0.06 -0.07 0.00 -0.13 0.00 0.00 59.36 59.08 1iuy h GLU 28 Cb 1.25 -0.19 -0.01 0.00 0.63 0.00 0.00 28.75 30.43 1iuy h GLU 28 CO 0.13 0.59 -0.13 0.00 -0.73 0.00 0.00 179.01 178.86 1iuy h ALA 29 N 1.22 1.30 -0.65 2.92 0.00 -1.36 -2.62 119.26 120.06 1iuy h ALA 29 Ca 0.23 -0.26 0.01 0.00 0.00 0.00 0.00 54.91 54.89 1iuy h ALA 29 Cb -0.06 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 17.57 1iuy h ALA 29 CO -0.05 0.47 0.43 0.00 0.00 0.00 0.00 179.25 180.10 1iuy h ALA 30 N 1.46 1.56 -0.08 0.00 0.00 -1.19 0.22 119.26 121.23 1iuy h ALA 30 Ca 0.07 -0.04 -0.03 0.00 0.00 0.00 0.00 54.91 54.91 1iuy h ALA 30 Cb 0.48 -0.25 -0.00 0.00 0.00 0.00 0.00 17.79 18.01 1iuy h ALA 30 CO 0.03 0.40 -0.07 0.82 0.00 0.00 0.00 179.25 180.42 1iuy h ILE 31 N 0.86 1.36 -0.05 0.00 2.04 -1.27 -2.23 117.51 118.23 1iuy h ILE 31 Ca 0.25 -1.21 -0.08 0.00 1.00 0.00 0.00 64.86 64.82 1iuy h ILE 31 Cb -0.06 1.98 -0.01 0.00 -0.74 0.00 0.00 36.82 37.99 1iuy h ILE 31 CO -0.06 0.34 -0.34 0.58 0.00 0.00 0.00 178.15 178.68 1iuy h VAL 32 N -0.22 1.26 0.13 1.67 2.07 -1.33 -0.43 116.25 119.40 1iuy h VAL 32 Ca 0.01 -1.23 -0.01 0.00 0.82 0.00 0.00 66.70 66.30 1iuy h VAL 32 Cb 0.58 1.60 0.00 0.00 -1.52 0.00 0.00 31.29 31.95 1iuy h VAL 32 CO 0.02 0.36 -0.06 -0.09 0.02 0.00 0.00 177.57 177.81 1iuy h ARG 33 N 0.08 -0.17 -0.30 1.57 2.43 -0.53 -2.23 114.38 115.22 1iuy h ARG 33 Ca 0.01 0.01 -0.06 0.00 -0.81 0.00 0.00 59.98 59.13 1iuy h ARG 33 Cb 0.64 0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.22 1iuy h ARG 33 CO 0.05 0.18 -0.05 0.82 -1.51 0.00 0.00 179.97 179.45 1iuy h ILE 34 N -0.55 1.27 -0.02 1.20 2.04 -1.35 -2.69 117.51 117.42 1iuy h ILE 34 Ca -0.02 -1.07 0.01 0.00 1.00 0.00 0.00 64.86 64.78 1iuy h ILE 34 Cb 0.43 1.35 -0.00 0.00 -0.74 0.00 0.00 36.82 37.86 1iuy h ILE 34 CO 0.03 0.34 0.04 0.24 0.00 0.00 0.00 178.15 178.80 1iuy h MET 35 N 0.35 0.00 -0.07 2.37 2.86 -1.12 0.67 114.93 119.98 1iuy h MET 35 Ca 0.08 0.00 -0.24 0.00 -2.06 0.00 0.00 59.70 57.48 1iuy h MET 35 Cb 0.53 0.00 0.01 0.00 0.06 0.00 0.00 31.60 32.20 1iuy h MET 35 CO 0.03 0.00 -0.89 -0.22 1.06 0.00 0.00 176.91 176.88 1iuy h LYS 36 N 0.00 0.70 0.04 1.72 3.64 -1.05 0.14 116.57 121.75 1iuy h LYS 36 Ca 0.01 -0.65 -0.28 0.00 -1.27 0.00 0.00 60.65 58.46 1iuy h LYS 36 Cb 0.08 0.16 -0.03 0.00 -0.41 0.00 0.00 32.23 32.03 1iuy h LYS 36 CO -0.00 1.25 -1.51 0.45 -2.27 0.00 0.00 179.45 177.37 1iuy n SER 37 N -3.88 1.94 0.21 4.20 2.88 -0.58 -4.23 113.62 114.17 1iuy n SER 37 Ca -0.09 0.36 0.10 0.00 -1.33 0.00 0.00 58.87 57.91 1iuy n SER 37 Cb 0.81 -0.94 0.35 0.00 -0.75 0.00 0.00 64.21 63.68 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 -0.68 0.00 0.00 -1.46 3.08 0.16 -3.47 114.38 112.01 1iuy h ARG 38 Ca -0.38 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.67 1iuy h ARG 38 Cb 1.53 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.58 1iuy h ARG 38 CO -0.13 0.22 0.00 1.63 -1.07 0.00 0.00 179.97 180.63 1iuy n LYS 39 N -3.27 0.00 -3.63 0.04 4.76 0.04 -4.62 118.16 111.47 1iuy n LYS 39 Ca 0.01 0.00 -0.37 0.00 -2.87 0.00 0.00 58.31 55.08 1iuy n LYS 39 Cb 0.50 0.00 -0.10 0.00 -1.84 0.00 0.00 35.03 33.58 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 4.00 -0.03 1.97 2.20 -1.26 -2.19 119.74 124.43 1iuy s LYS 40 Ca 0.00 -0.30 -0.02 0.00 -0.36 0.00 0.00 55.97 55.29 1iuy s LYS 40 Cb 0.00 -3.59 0.01 0.00 -1.51 0.00 0.00 37.83 32.74 1iuy s LYS 40 CO 0.00 -0.06 0.07 1.41 -0.36 0.00 0.00 175.35 176.41 1iuy s MET 41 N 1.39 0.07 1.08 4.03 1.75 -1.09 -5.04 119.30 121.49 1iuy s MET 41 Ca 0.07 0.12 -0.18 0.00 -1.25 0.00 0.00 55.69 54.46 1iuy s MET 41 Cb -0.15 -0.00 0.25 0.00 2.84 0.00 0.00 34.83 37.77 1iuy s MET 41 CO 0.07 -0.04 1.26 -1.14 -0.65 0.00 0.00 175.02 174.53 1iuy s GLN 42 N 0.22 -0.26 -0.02 4.11 0.74 -1.26 -1.63 119.66 121.55 1iuy s GLN 42 Ca -0.02 -0.38 -0.24 0.00 0.05 0.00 0.00 55.36 54.77 1iuy s GLN 42 Cb -0.02 -1.74 -0.18 0.00 1.10 0.00 0.00 33.01 32.17 1iuy s GLN 42 CO -0.01 -3.02 1.13 1.25 -0.55 0.00 0.00 175.29 174.09 1iuy h HIS 43 N -2.08 -0.17 -0.47 1.67 -0.00 -0.95 -1.87 115.15 111.27 1iuy h HIS 43 Ca -0.44 -0.00 -0.07 0.00 -0.00 0.00 0.00 60.37 59.86 1iuy h HIS 43 Cb 1.24 0.06 -0.02 0.00 -0.00 0.00 0.00 27.41 28.69 1iuy h HIS 43 CO -1.81 0.25 0.01 -2.95 -0.00 0.00 0.00 177.93 173.43 1iuy h ASN 44 N -0.69 0.80 -0.29 3.26 7.08 -1.95 -2.06 115.58 121.74 1iuy h ASN 44 Ca -0.02 -0.30 0.01 0.00 -3.08 0.00 0.00 56.30 52.91 1iuy h ASN 44 Cb 0.51 -0.22 -0.02 0.00 -2.08 0.00 0.00 38.32 36.51 1iuy h ASN 44 CO 0.03 0.91 0.16 0.58 -2.08 0.00 0.00 177.43 177.03 1iuy h VAL 45 N 0.68 1.02 -0.53 6.14 2.07 -1.95 0.67 116.25 124.34 1iuy h VAL 45 Ca 0.13 -0.11 -0.04 0.00 0.82 0.00 0.00 66.70 67.50 1iuy h VAL 45 Cb 0.49 0.66 -0.03 0.00 -1.52 0.00 0.00 31.29 30.89 1iuy h VAL 45 CO 0.02 0.06 0.17 0.25 0.02 0.00 0.00 177.57 178.09 1iuy h LEU 46 N 0.33 0.73 -0.02 2.57 5.85 -1.27 -1.04 115.31 122.46 1iuy h LEU 46 Ca 0.12 -0.11 -0.12 0.00 0.84 0.00 0.00 57.88 58.60 1iuy h LEU 46 Cb 0.01 -0.19 0.01 0.00 0.37 0.00 0.00 40.66 40.86 1iuy h LEU 46 CO -0.06 0.69 -0.47 0.58 -0.34 0.00 0.00 178.44 178.84 1iuy h VAL 47 N 0.77 1.46 0.00 1.05 2.07 -0.83 -1.98 116.25 118.78 1iuy h VAL 47 Ca 0.18 -1.99 -0.02 0.00 0.82 0.00 0.00 66.70 65.69 1iuy h VAL 47 Cb 0.23 2.59 -0.00 0.00 -1.52 0.00 0.00 31.29 32.58 1iuy h VAL 47 CO -0.01 0.57 -0.12 0.00 0.02 0.00 0.00 177.57 178.03 1iuy h ALA 48 N 0.32 1.60 0.00 1.67 0.00 0.47 -0.22 119.26 123.11 1iuy h ALA 48 Ca -0.05 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 54.74 1iuy h ALA 48 Cb 1.18 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.95 1iuy h ALA 48 CO 0.09 0.15 -0.11 0.93 0.00 0.00 0.00 179.25 180.31 1iuy h GLU 49 N 0.00 0.00 0.01 0.00 5.08 -1.21 -2.92 114.58 115.54 1iuy h GLU 49 Ca -0.00 0.00 0.01 0.00 -1.00 0.00 0.00 59.36 58.37 1iuy h GLU 49 Cb 0.24 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.47 1iuy h GLU 49 CO 0.02 0.41 -0.08 0.28 -1.00 0.00 0.00 179.01 178.64 1iuy h VAL 50 N -1.00 0.80 -0.15 3.13 2.07 -1.31 0.87 116.25 120.66 1iuy h VAL 50 Ca -0.02 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.52 1iuy h VAL 50 Cb 0.47 0.80 -0.02 0.00 -1.52 0.00 0.00 31.29 31.02 1iuy h VAL 50 CO -0.01 0.00 0.02 0.74 0.02 0.00 0.00 177.57 178.33 1iuy h THR 51 N -0.14 0.92 -0.04 2.57 2.02 -1.22 0.45 112.91 117.47 1iuy h THR 51 Ca 0.03 -0.02 -0.11 0.00 0.77 0.00 0.00 66.41 67.07 1iuy h THR 51 Cb 0.17 0.84 -0.01 0.00 -1.74 0.00 0.00 68.15 67.41 1iuy h THR 51 CO -0.07 0.01 -0.47 -0.61 0.37 0.00 0.00 175.52 174.75 1iuy h GLN 52 N 0.07 0.10 0.03 6.66 4.15 -1.33 -2.39 115.11 122.40 1iuy h GLN 52 Ca 0.07 -0.05 -0.00 0.00 0.77 0.00 0.00 58.65 59.43 1iuy h GLN 52 Cb 0.07 0.00 0.00 0.00 0.21 0.00 0.00 27.48 27.76 1iuy h GLN 52 CO -0.10 0.55 -0.02 1.96 -1.93 0.00 0.00 178.83 179.30 1iuy h GLN 53 N 0.08 -0.04 -1.37 1.69 4.20 0.13 -3.28 115.11 116.52 1iuy h GLN 53 Ca 0.00 0.00 -0.57 0.00 0.06 0.00 0.00 58.65 58.14 1iuy h GLN 53 Cb 0.87 0.01 -0.23 0.00 0.30 0.00 0.00 27.48 28.42 1iuy h GLN 53 CO 0.07 0.54 0.73 1.28 -0.67 0.00 0.00 178.83 180.78 1iuy n LEU 54 N -4.82 7.23 -0.09 1.46 4.77 0.15 -4.36 117.00 121.35 1iuy n LEU 54 Ca -0.09 -4.06 -0.22 0.00 -0.03 0.00 0.00 56.01 51.62 1iuy n LEU 54 Cb 0.30 -1.04 -0.12 0.00 -2.33 0.00 0.00 43.42 40.24 1iuy n LEU 54 CO 0.32 1.46 -1.15 1.17 -1.33 0.00 0.00 177.39 177.86 1iuy n LYS 55 N -0.35 0.66 -0.06 3.23 4.81 -0.90 -3.88 118.16 121.67 1iuy n LYS 55 Ca 0.51 0.24 -0.11 0.00 -0.87 0.00 0.00 58.31 58.09 1iuy n LYS 55 Cb 0.57 -1.59 0.03 0.00 0.02 0.00 0.00 35.03 34.07 1iuy n LYS 55 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1iuy h ALA 56 N -0.22 0.67 0.39 3.14 0.00 -1.81 -3.27 119.26 118.17 1iuy h ALA 56 Ca -0.54 -0.46 -0.02 0.00 0.00 0.00 0.00 54.91 53.88 1iuy h ALA 56 Cb 1.82 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 19.51 1iuy h ALA 56 CO -0.12 0.67 -0.19 0.00 0.00 0.00 0.00 179.25 179.61 1iuy h ARG 57 N 0.61 -0.50 0.00 0.00 3.08 -1.84 -3.48 114.38 112.26 1iuy h ARG 57 Ca 0.04 0.03 -0.08 0.00 0.07 0.00 0.00 59.98 60.05 1iuy h ARG 57 Cb 0.99 0.11 -0.02 0.00 0.08 0.00 0.00 29.97 31.14 1iuy h ARG 57 CO 0.09 -0.27 -0.00 1.97 -1.07 0.00 0.00 179.97 180.69 1iuy n PHE 58 N -5.27 -1.05 -2.73 3.04 -1.74 -1.23 -5.12 117.46 103.36 1iuy n PHE 58 Ca -0.11 -0.83 -0.43 0.00 -0.56 0.00 0.00 57.45 55.52 1iuy n PHE 58 Cb 0.25 0.26 -0.03 0.00 1.52 0.00 0.00 39.48 41.48 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 3.86 0.00 5.98 0.20 -1.26 -4.12 118.68 123.34 1iuy s LEU 59 Ca 0.09 0.31 -0.17 0.00 0.69 0.00 0.00 54.13 55.06 1iuy s LEU 59 Cb -0.01 -3.34 0.23 0.00 -0.43 0.00 0.00 46.19 42.64 1iuy s LEU 59 CO 0.07 -1.11 1.08 -0.81 -0.29 0.00 0.00 176.35 175.29 1iuy n PRO 60 N 7.38 -2.01 -3.01 0.98 -0.04 -1.26 -5.07 135.00 131.98 1iuy n PRO 60 Ca 0.09 -1.69 0.05 0.00 -0.04 0.00 0.00 63.50 61.90 1iuy n PRO 60 Cb 0.49 -1.33 0.00 0.00 -0.04 0.00 0.00 33.50 32.62 1iuy n PRO 60 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 1iuy s SER 61 N -4.74 -0.01 0.58 3.54 0.01 -1.26 -5.02 113.70 106.80 1iuy s SER 61 Ca 0.65 -0.00 0.31 0.00 1.31 0.00 0.00 55.95 58.22 1iuy s SER 61 Cb -0.04 0.73 1.40 0.00 0.21 0.00 0.00 66.02 68.32 1iuy s SER 61 CO 0.48 -0.00 1.76 -0.65 0.41 0.00 0.00 173.24 175.24 1iuy h PRO 62 N 6.46 0.00 -0.66 12.44 0.11 -1.99 -1.46 132.00 146.90 1iuy h PRO 62 Ca -0.10 0.00 0.14 0.00 0.11 0.00 0.00 66.00 66.15 1iuy h PRO 62 Cb 1.19 0.00 -0.12 0.00 0.11 0.00 0.00 31.00 32.19 1iuy h PRO 62 CO -0.16 0.00 -0.05 0.28 -0.21 0.00 0.00 178.00 177.86 1iuy h VAL 63 N 0.00 0.41 0.00 3.15 2.07 -2.00 0.34 116.25 120.22 1iuy h VAL 63 Ca 0.36 -0.03 -0.19 0.00 0.82 0.00 0.00 66.70 67.66 1iuy h VAL 63 Cb 1.80 0.33 -0.01 0.00 -1.52 0.00 0.00 31.29 31.89 1iuy h VAL 63 CO -0.00 0.01 -0.86 -0.37 0.02 0.00 0.00 177.57 176.37 1iuy h VAL 64 N 0.08 1.50 -0.77 2.57 -1.51 -1.70 -3.23 116.25 113.19 1iuy h VAL 64 Ca 0.34 -2.62 -0.02 0.00 -1.23 0.00 0.00 66.70 63.18 1iuy h VAL 64 Cb 0.56 2.45 -0.04 0.00 -2.13 0.00 0.00 31.29 32.14 1iuy h VAL 64 CO -0.60 0.76 0.42 0.40 -1.23 0.00 0.00 177.57 177.32 1iuy h ILE 65 N 0.10 1.23 -0.61 7.19 2.04 -0.87 -1.55 117.51 125.05 1iuy h ILE 65 Ca -0.04 -0.59 0.01 0.00 1.00 0.00 0.00 64.86 65.24 1iuy h ILE 65 Cb 1.49 0.22 -0.03 0.00 -0.74 0.00 0.00 36.82 37.75 1iuy h ILE 65 CO 0.13 0.26 0.40 0.11 0.00 0.00 0.00 178.15 179.05 1iuy h LYS 66 N 1.07 0.79 -0.62 2.37 1.57 -0.46 -2.04 116.57 119.25 1iuy h LYS 66 Ca 0.27 -0.05 -0.07 0.00 -1.87 0.00 0.00 60.65 58.94 1iuy h LYS 66 Cb 0.04 -0.18 -0.02 0.00 0.08 0.00 0.00 32.23 32.15 1iuy h LYS 66 CO -0.04 0.53 0.13 0.87 -0.57 0.00 0.00 179.45 180.36 1iuy h LYS 67 N 0.82 1.01 -0.85 3.15 1.57 -1.51 -2.78 116.57 117.97 1iuy h LYS 67 Ca 0.23 -0.26 0.04 0.00 -1.87 0.00 0.00 60.65 58.79 1iuy h LYS 67 Cb -0.08 -0.12 -0.05 0.00 0.08 0.00 0.00 32.23 32.05 1iuy h LYS 67 CO -0.05 0.93 0.54 0.00 -0.57 0.00 0.00 179.45 180.30 1iuy h ARG 68 N 0.92 1.02 0.29 3.15 2.47 -0.88 -2.38 114.38 118.96 1iuy h ARG 68 Ca 0.19 -0.06 -0.01 0.00 -1.26 0.00 0.00 59.98 58.84 1iuy h ARG 68 Cb 0.39 -0.23 0.00 0.00 -1.65 0.00 0.00 29.97 28.48 1iuy h ARG 68 CO 0.01 0.67 -0.14 0.82 0.56 0.00 0.00 179.97 181.89 1iuy h ILE 69 N 1.05 0.73 -0.74 2.04 2.04 -1.17 -0.02 117.51 121.44 1iuy h ILE 69 Ca 0.34 -0.09 0.19 0.00 1.00 0.00 0.00 64.86 66.30 1iuy h ILE 69 Cb 0.02 0.78 -0.04 0.00 -0.74 0.00 0.00 36.82 36.85 1iuy h ILE 69 CO -0.12 0.02 0.52 -0.33 0.00 0.00 0.00 178.15 178.24 1iuy h GLU 70 N -0.43 0.14 0.00 2.37 5.08 -1.24 0.13 114.58 120.64 1iuy h GLU 70 Ca -0.04 -0.01 -0.20 0.00 -1.00 0.00 0.00 59.36 58.11 1iuy h GLU 70 Cb 0.33 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.51 1iuy h GLU 70 CO 0.06 0.10 -1.05 0.78 -1.00 0.00 0.00 179.01 177.90 1iuy h GLY 71 N 0.15 0.00 1.24 -3.84 0.00 -0.93 -3.32 103.07 96.37 1iuy h GLY 71 Ca 0.36 0.00 -0.15 0.00 0.00 0.00 0.00 47.33 47.54 1iuy h GLY 71 CO -0.06 0.00 -0.38 1.41 0.00 0.00 0.00 176.54 177.51 1iuy h LEU 72 N 0.00 0.89 -1.10 3.11 3.38 0.12 -2.53 115.31 119.17 1iuy h LEU 72 Ca -0.07 -0.40 0.03 0.00 0.09 0.00 0.00 57.88 57.53 1iuy h LEU 72 Cb 1.71 -0.25 -0.05 0.00 0.09 0.00 0.00 40.66 42.16 1iuy h LEU 72 CO 0.10 1.17 0.61 0.40 0.09 0.00 0.00 178.44 180.80 1iuy h ILE 73 N 0.69 1.17 0.00 1.22 2.04 -1.41 0.12 117.51 121.34 1iuy h ILE 73 Ca 0.06 -0.40 -0.04 0.00 1.00 0.00 0.00 64.86 65.48 1iuy h ILE 73 Cb 0.95 -0.11 -0.01 0.00 -0.74 0.00 0.00 36.82 36.92 1iuy h ILE 73 CO 0.09 0.21 -0.18 -0.08 0.00 0.00 0.00 178.15 178.20 1iuy h GLU 74 N 1.17 0.00 -0.66 2.37 4.22 -1.62 -2.97 114.58 117.08 1iuy h GLU 74 Ca 0.36 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.80 1iuy h GLU 74 Cb -0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1iuy h GLU 74 CO -0.11 0.18 0.00 0.54 -2.18 0.00 0.00 179.01 177.44 1iuy n ARG 75 N -3.23 3.02 -2.72 1.92 1.74 -0.31 -4.89 116.66 112.20 1iuy n ARG 75 Ca 0.02 -1.86 -0.20 0.00 -0.77 0.00 0.00 57.85 55.04 1iuy n ARG 75 Cb 0.49 -1.80 0.02 0.00 -1.02 0.00 0.00 32.46 30.15 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 0.52 -3.31 -0.11 5.56 2.13 -1.05 -4.90 120.64 119.48 1iuy n GLU 76 Ca 0.17 0.88 -0.20 0.00 0.66 0.00 0.00 57.16 58.67 1iuy n GLU 76 Cb 0.71 -5.54 -0.07 0.00 0.27 0.00 0.00 31.44 26.81 1iuy n GLU 76 CO 0.00 0.00 0.00 0.66 -0.41 0.00 0.00 177.13 177.38 1iuy n TYR 77 N -4.26 0.00 -4.59 4.31 4.01 0.28 -3.53 117.16 113.39 1iuy n TYR 77 Ca -0.16 0.00 -0.26 0.00 -0.16 0.00 0.00 57.90 57.33 1iuy n TYR 77 Cb 0.64 -0.73 -0.05 0.00 -0.31 0.00 0.00 39.34 38.88 1iuy n TYR 77 CO 0.00 0.00 0.00 1.28 -0.46 0.00 0.00 176.86 177.68 1iuy n LEU 78 N -4.22 0.00 -3.65 7.72 4.77 -1.16 -1.16 117.00 119.30 1iuy n LEU 78 Ca -0.36 -2.53 -0.04 0.00 -0.03 0.00 0.00 56.01 53.05 1iuy n LEU 78 Cb 0.71 0.32 -0.07 0.00 -2.33 0.00 0.00 43.42 42.05 1iuy n LEU 78 CO 0.09 -0.36 1.10 0.00 -1.33 0.00 0.00 177.39 176.88 1iuy s ALA 79 N -2.71 -2.18 0.76 -1.18 0.00 -0.29 -4.15 121.76 112.01 1iuy s ALA 79 Ca 0.01 1.71 -0.11 0.00 0.00 0.00 0.00 51.96 53.58 1iuy s ALA 79 Cb 0.00 -1.72 0.05 0.00 0.00 0.00 0.00 23.12 21.45 1iuy s ALA 79 CO 0.01 -0.13 1.08 1.03 0.00 0.00 0.00 175.76 177.75 1iuy s ARG 80 N 0.02 2.37 0.56 0.00 0.52 -1.26 0.41 118.95 121.57 1iuy s ARG 80 Ca 0.07 0.98 -0.18 0.00 -0.52 0.00 0.00 55.73 56.08 1iuy s ARG 80 Cb -0.05 -1.92 -0.05 0.00 0.52 0.00 0.00 34.95 33.45 1iuy s ARG 80 CO -0.14 -1.51 1.08 0.95 0.02 0.00 0.00 175.30 175.70 1iuy s THR 81 N -2.99 3.55 0.61 0.02 -4.23 -0.52 -4.82 115.64 107.25 1iuy s THR 81 Ca 0.60 0.86 0.29 0.00 -1.18 0.00 0.00 61.69 62.26 1iuy s THR 81 Cb -0.16 -3.34 0.36 0.00 1.34 0.00 0.00 72.50 70.71 1iuy s THR 81 CO 0.56 -0.31 1.99 -0.65 -0.54 0.00 0.00 174.62 175.66 1iuy h PRO 82 N 0.91 0.00 -0.92 3.99 0.11 -1.95 -2.44 132.00 131.70 1iuy h PRO 82 Ca -0.48 0.00 -0.39 0.00 0.11 0.00 0.00 66.00 65.23 1iuy h PRO 82 Cb 1.24 0.00 -0.41 0.00 0.11 0.00 0.00 31.00 31.94 1iuy h PRO 82 CO 0.57 0.00 -1.04 0.39 -0.21 0.00 0.00 178.00 177.71 1iuy n GLU 83 N -3.58 2.03 0.00 1.05 1.02 -1.26 -5.07 120.64 114.83 1iuy n GLU 83 Ca 0.04 -3.67 0.00 0.00 -0.02 0.00 0.00 57.16 53.51 1iuy n GLU 83 Cb 0.48 -1.65 0.00 0.00 -0.02 0.00 0.00 31.44 30.24 1iuy n GLU 83 CO 0.00 0.00 0.00 -3.47 1.18 0.00 0.00 177.13 174.84 1iuy n ASP 84 N -0.36 0.00 -0.04 1.62 2.03 -0.92 -5.06 116.55 113.82 1iuy n ASP 84 Ca 0.18 0.00 -0.05 0.00 0.52 0.00 0.00 54.79 55.45 1iuy n ASP 84 Cb 0.80 0.00 -0.06 0.00 -0.72 0.00 0.00 41.12 41.15 1iuy n ASP 84 CO 0.00 0.00 0.00 -2.11 -1.92 0.00 0.00 177.20 173.17 1iuy n ARG 85 N -0.28 1.98 0.29 -0.67 1.85 -1.26 -1.44 116.66 117.13 1iuy n ARG 85 Ca 0.00 0.01 0.14 0.00 -1.00 0.00 0.00 57.85 57.00 1iuy n ARG 85 Cb 0.00 -1.20 0.86 0.00 -1.05 0.00 0.00 32.46 31.07 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 -5.57 2.89 1.57 -1.97 -3.41 116.57 110.08 1iuy h LYS 86 Ca -0.22 0.00 -0.60 0.00 -1.87 0.00 0.00 60.65 57.97 1iuy h LYS 86 Cb 1.44 0.00 -0.09 0.00 0.08 0.00 0.00 32.23 33.66 1iuy h LYS 86 CO -0.00 0.01 -0.32 0.08 -0.57 0.00 0.00 179.45 178.65 1iuy s VAL 87 N -4.70 5.28 0.29 0.50 1.01 -1.26 -0.21 120.40 121.32 1iuy s VAL 87 Ca -0.05 0.57 0.09 0.00 0.00 0.00 0.00 61.98 62.60 1iuy s VAL 87 Cb 0.15 -3.63 -0.04 0.00 0.00 0.00 0.00 36.38 32.86 1iuy s VAL 87 CO 0.57 0.43 0.01 -0.31 0.00 0.00 0.00 175.10 175.80 1iuy s TYR 88 N 0.17 2.66 -0.06 5.22 2.02 -0.65 -2.21 117.35 124.51 1iuy s TYR 88 Ca 0.18 -0.28 -0.04 0.00 -0.37 0.00 0.00 57.07 56.55 1iuy s TYR 88 Cb -0.13 -1.30 0.02 0.00 -0.40 0.00 0.00 41.96 40.15 1iuy s TYR 88 CO 0.05 0.56 0.15 0.95 -1.57 0.00 0.00 175.55 175.69 1iuy s THR 89 N -2.38 -0.02 -0.68 -0.71 -4.23 0.17 -2.66 115.64 105.13 1iuy s THR 89 Ca 0.33 0.07 -0.26 0.00 -1.18 0.00 0.00 61.69 60.64 1iuy s THR 89 Cb -0.05 -0.23 -0.00 0.00 1.34 0.00 0.00 72.50 73.56 1iuy s THR 89 CO 0.20 0.03 1.66 -0.47 -0.54 0.00 0.00 174.62 175.49 1iuy s TYR 90 N 0.50 1.90 -0.73 3.99 5.04 -0.93 -1.13 117.35 125.99 1iuy s TYR 90 Ca -0.04 0.45 0.02 0.00 -2.44 0.00 0.00 57.07 55.06 1iuy s TYR 90 Cb -0.05 -4.29 0.36 0.00 0.35 0.00 0.00 41.96 38.33 1iuy s TYR 90 CO -0.02 -2.20 1.48 1.33 -1.34 0.00 0.00 175.55 174.80 1iuy n VAL 91 N 6.95 3.84 1.13 3.14 0.24 -0.31 -4.98 118.33 128.34 1iuy n VAL 91 Ca 0.16 -5.23 0.13 0.00 -2.04 0.00 0.00 64.34 57.35 1iuy n VAL 91 Cb 0.51 -1.37 0.21 0.00 -1.47 0.00 0.00 33.84 31.72 1iuy n VAL 91 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69