#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 2.96 -3.71 3.04 0.00 -1.26 -5.05 120.51 116.49 1iuy n ALA 2 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 53.14 1iuy n ALA 2 Cb 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 19.45 19.32 1iuy n ALA 2 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1iuy s ALA 3 N -2.00 2.03 -0.05 0.00 0.00 -1.26 -4.89 121.76 115.59 1iuy s ALA 3 Ca 0.00 -2.45 0.15 0.00 0.00 0.00 0.00 51.96 49.66 1iuy s ALA 3 Cb 0.00 -1.85 0.27 0.00 0.00 0.00 0.00 23.12 21.55 1iuy s ALA 3 CO 0.00 -2.02 1.13 1.17 0.00 0.00 0.00 175.76 176.04 1iuy n LYS 4 N 3.73 0.26 -3.01 0.00 3.00 -1.26 -5.01 118.16 115.87 1iuy n LYS 4 Ca 0.07 -1.70 -0.01 0.00 -0.00 0.00 0.00 58.31 56.68 1iuy n LYS 4 Cb 0.35 0.08 -0.00 0.00 0.00 0.00 0.00 35.03 35.46 1iuy n LYS 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 177.40 176.26 1iuy s GLN 5 N -0.33 0.86 0.00 1.64 0.74 -1.26 -5.14 119.66 116.17 1iuy s GLN 5 Ca 0.19 -0.54 0.00 0.00 0.05 0.00 0.00 55.36 55.06 1iuy s GLN 5 Cb 0.24 0.04 0.00 0.00 1.10 0.00 0.00 33.01 34.39 1iuy s GLN 5 CO -0.09 -1.17 0.00 0.41 -0.55 0.00 0.00 175.29 173.89 1iuy n GLY 6 N 3.80 4.00 3.16 2.59 0.00 -1.26 -5.17 105.19 112.31 1iuy n GLY 6 Ca 0.13 -0.27 0.05 0.00 0.00 0.00 0.00 46.02 45.94 1iuy n GLY 6 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1iuy s GLU 7 N 4.81 0.10 0.99 1.61 2.12 -1.26 -5.17 118.70 121.90 1iuy s GLU 7 Ca 0.00 0.19 -0.11 0.00 0.36 0.00 0.00 54.97 55.41 1iuy s GLU 7 Cb 0.00 0.10 0.19 0.00 0.26 0.00 0.00 34.13 34.68 1iuy s GLU 7 CO 0.00 -0.10 1.11 -1.12 -0.54 0.00 0.00 175.26 174.60 1iuy s SER 8 N 2.91 2.33 0.04 -1.70 0.01 -1.26 -5.03 113.70 111.00 1iuy s SER 8 Ca -0.06 1.96 0.01 0.00 1.31 0.00 0.00 55.95 59.18 1iuy s SER 8 Cb -0.09 -2.48 -0.04 0.00 0.21 0.00 0.00 66.02 63.62 1iuy s SER 8 CO -0.09 -3.44 0.11 -1.81 0.41 0.00 0.00 173.24 168.42 1iuy s ASP 9 N -2.64 5.81 0.04 2.44 1.01 -1.26 -5.04 116.67 117.03 1iuy s ASP 9 Ca 0.67 0.13 -0.19 0.00 0.71 0.00 0.00 52.55 53.87 1iuy s ASP 9 Cb -0.23 -1.67 -0.15 0.00 1.01 0.00 0.00 42.92 41.88 1iuy s ASP 9 CO 0.60 0.21 1.30 1.55 0.21 0.00 0.00 175.17 179.05 1iuy h PRO 10 N 3.57 0.42 -5.34 8.23 0.13 -2.09 -3.49 132.00 133.42 1iuy h PRO 10 Ca -0.47 -0.26 -0.01 0.00 -0.87 0.00 0.00 66.00 64.39 1iuy h PRO 10 Cb 1.17 0.03 0.00 0.00 0.13 0.00 0.00 31.00 32.33 1iuy h PRO 10 CO 0.67 0.85 -0.33 -1.91 -0.23 0.00 0.00 178.00 177.05 1iuy n GLU 11 N -4.44 -1.98 -3.06 0.86 2.13 -1.26 -4.98 120.64 107.90 1iuy n GLU 11 Ca -0.06 1.88 -0.34 0.00 0.66 0.00 0.00 57.16 59.29 1iuy n GLU 11 Cb 0.44 -5.64 -0.06 0.00 0.27 0.00 0.00 31.44 26.44 1iuy n GLU 11 CO 0.00 0.00 0.00 1.03 -0.41 0.00 0.00 177.13 177.75 1iuy s ARG 12 N -2.77 4.16 0.34 5.31 0.52 -1.26 -4.91 118.95 120.34 1iuy s ARG 12 Ca 0.16 0.85 0.00 0.00 -0.52 0.00 0.00 55.73 56.22 1iuy s ARG 12 Cb -0.04 -2.58 0.00 0.00 0.52 0.00 0.00 34.95 32.85 1iuy s ARG 12 CO 0.77 0.22 0.00 1.17 0.02 0.00 0.00 175.30 177.48 1iuy n LYS 13 N 0.04 0.00 -2.80 3.54 4.81 -1.26 -5.11 118.16 117.38 1iuy n LYS 13 Ca 0.02 0.00 -0.05 0.00 -0.87 0.00 0.00 58.31 57.41 1iuy n LYS 13 Cb 0.52 0.00 0.01 0.00 0.02 0.00 0.00 35.03 35.58 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 -3.18 -2.85 -2.59 1.64 2.13 -1.26 -4.98 120.64 109.56 1iuy n GLU 14 Ca 0.00 2.40 -0.24 0.00 0.66 0.00 0.00 57.16 59.99 1iuy n GLU 14 Cb 0.00 -5.54 -0.00 0.00 0.27 0.00 0.00 31.44 26.17 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 0.12 2.15 0.32 6.31 -1.04 -1.26 -4.71 114.28 116.17 1iuy n THR 15 Ca 0.07 -4.70 0.04 0.00 -2.04 0.00 0.00 64.05 57.43 1iuy n THR 15 Cb 0.27 -0.93 -0.05 0.00 -1.82 0.00 0.00 70.33 67.80 1iuy n THR 15 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 1iuy n ARG 16 N -0.36 3.30 0.00 -2.82 1.74 -1.26 -5.02 116.66 112.24 1iuy n ARG 16 Ca 0.33 -0.02 0.00 0.00 -0.77 0.00 0.00 57.85 57.39 1iuy n ARG 16 Cb 0.65 -0.98 0.00 0.00 -1.02 0.00 0.00 32.46 31.12 1iuy n ARG 16 CO 0.00 0.00 0.00 0.94 -1.52 0.00 0.00 177.63 177.05 1iuy n GLN 17 N -1.33 0.00 -3.53 5.56 -0.06 -1.26 -4.70 117.38 112.06 1iuy n GLN 17 Ca 0.01 0.00 -0.19 0.00 -2.00 0.00 0.00 57.00 54.82 1iuy n GLN 17 Cb 0.16 0.00 0.08 0.00 -4.06 0.00 0.00 30.24 26.41 1iuy n GLN 17 CO 0.00 0.00 0.00 1.17 -0.20 0.00 0.00 177.06 178.03 1iuy n LYS 18 N 0.00 -6.50 -0.06 3.69 3.00 -1.26 -4.92 118.16 112.11 1iuy n LYS 18 Ca 0.00 0.80 -0.04 0.00 -0.00 0.00 0.00 58.31 59.06 1iuy n LYS 18 Cb 0.00 -5.73 -0.11 0.00 0.00 0.00 0.00 35.03 29.19 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 -4.32 0.77 -2.20 3.15 0.31 -1.26 -5.10 118.33 109.67 1iuy n VAL 19 Ca -0.23 -0.53 -0.02 0.00 -0.01 0.00 0.00 64.34 63.55 1iuy n VAL 19 Cb 0.65 -0.51 -0.01 0.00 -0.91 0.00 0.00 33.84 33.05 1iuy n VAL 19 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 1iuy n ASP 20 N -2.42 -5.80 -4.62 4.52 2.03 -1.26 -5.01 116.55 104.00 1iuy n ASP 20 Ca -0.19 1.40 -0.34 0.00 0.52 0.00 0.00 54.79 56.18 1iuy n ASP 20 Cb 0.85 -4.49 -0.10 0.00 -0.72 0.00 0.00 41.12 36.66 1iuy n ASP 20 CO 0.00 0.00 0.00 -1.81 -1.92 0.00 0.00 177.20 173.47 1iuy s ASP 21 N -0.51 5.26 0.00 1.67 1.01 -1.26 -4.82 116.67 118.02 1iuy s ASP 21 Ca -0.08 0.06 0.00 0.00 0.71 0.00 0.00 52.55 53.24 1iuy s ASP 21 Cb 0.01 -1.72 0.00 0.00 1.01 0.00 0.00 42.92 42.21 1iuy s ASP 21 CO 0.21 0.26 0.00 0.47 0.21 0.00 0.00 175.17 176.32 1iuy n ASP 22 N 2.94 0.00 -0.20 0.27 8.00 -1.26 -4.97 116.55 121.34 1iuy n ASP 22 Ca -0.18 0.00 0.13 0.00 0.71 0.00 0.00 54.79 55.46 1iuy n ASP 22 Cb 0.53 0.00 0.45 0.00 -0.02 0.00 0.00 41.12 42.08 1iuy n ASP 22 CO 0.00 0.00 0.00 0.03 -0.39 0.00 0.00 177.20 176.84 1iuy h ARG 23 N 0.00 0.53 -1.07 -1.24 -0.00 -2.01 0.06 114.38 110.65 1iuy h ARG 23 Ca 0.00 -0.03 -0.58 0.00 -0.50 0.00 0.00 59.98 58.87 1iuy h ARG 23 Cb 0.00 -0.12 -0.27 0.00 0.00 0.00 0.00 29.97 29.58 1iuy h ARG 23 CO 0.00 0.35 0.75 1.17 0.00 0.00 0.00 179.97 182.24 1iuy n LYS 24 N -4.51 2.43 0.00 0.04 4.81 -1.26 -4.25 118.16 115.42 1iuy n LYS 24 Ca 0.15 -2.92 0.00 0.00 -0.87 0.00 0.00 58.31 54.67 1iuy n LYS 24 Cb 0.48 -2.14 0.00 0.00 0.02 0.00 0.00 35.03 33.38 1iuy n LYS 24 CO 0.00 0.00 0.00 1.58 1.17 0.00 0.00 177.40 180.15 1iuy n HIS 25 N -0.78 0.00 0.02 5.64 -0.00 -0.02 -4.67 115.22 115.41 1iuy n HIS 25 Ca 0.56 0.00 0.11 0.00 0.46 0.00 0.00 57.72 58.86 1iuy n HIS 25 Cb 0.89 0.16 0.55 0.00 -0.12 0.00 0.00 29.99 31.47 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 0.27 0.14 1.57 5.08 -1.66 0.23 114.58 120.21 1iuy h GLU 26 Ca 0.00 -0.02 -0.29 0.00 -1.00 0.00 0.00 59.36 58.05 1iuy h GLU 26 Cb 0.21 -0.06 0.02 0.00 0.50 0.00 0.00 28.75 29.42 1iuy h GLU 26 CO 0.00 0.18 -1.26 0.82 -1.00 0.00 0.00 179.01 177.75 1iuy h ILE 27 N 0.28 1.36 -0.34 3.13 2.04 -1.86 -2.90 117.51 119.21 1iuy h ILE 27 Ca 0.19 -2.68 -0.16 0.00 1.00 0.00 0.00 64.86 63.21 1iuy h ILE 27 Cb 0.40 2.81 -0.00 0.00 -0.74 0.00 0.00 36.82 39.28 1iuy h ILE 27 CO -0.04 0.80 -0.43 -0.08 0.00 0.00 0.00 178.15 178.40 1iuy h GLU 28 N 0.19 0.88 -0.34 2.37 4.81 -1.58 -2.99 114.58 117.92 1iuy h GLU 28 Ca -0.18 -0.49 -0.08 0.00 -0.13 0.00 0.00 59.36 58.49 1iuy h GLU 28 Cb 1.95 0.03 -0.02 0.00 0.63 0.00 0.00 28.75 31.34 1iuy h GLU 28 CO 0.23 1.13 -0.13 0.00 -0.73 0.00 0.00 179.01 179.51 1iuy h ALA 29 N 0.79 1.15 -0.72 2.92 0.00 -0.67 -2.86 119.26 119.88 1iuy h ALA 29 Ca 0.05 -0.29 -0.04 0.00 0.00 0.00 0.00 54.91 54.63 1iuy h ALA 29 Cb 1.02 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 18.63 1iuy h ALA 29 CO 0.10 0.53 0.31 0.00 0.00 0.00 0.00 179.25 180.20 1iuy h ALA 30 N 1.33 0.93 -0.65 0.00 0.00 -1.42 -1.69 119.26 117.76 1iuy h ALA 30 Ca 0.10 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 54.80 1iuy h ALA 30 Cb 0.54 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 18.01 1iuy h ALA 30 CO 0.03 0.53 0.27 0.82 0.00 0.00 0.00 179.25 180.90 1iuy h ILE 31 N 1.02 1.22 0.00 0.00 2.04 -1.37 -1.46 117.51 118.96 1iuy h ILE 31 Ca 0.24 -0.69 -0.11 0.00 1.00 0.00 0.00 64.86 65.30 1iuy h ILE 31 Cb 0.18 0.44 -0.02 0.00 -0.74 0.00 0.00 36.82 36.68 1iuy h ILE 31 CO -0.02 0.28 -0.50 0.58 0.00 0.00 0.00 178.15 178.48 1iuy h VAL 32 N 0.94 1.19 -0.06 1.67 2.07 -1.29 -1.68 116.25 119.08 1iuy h VAL 32 Ca 0.22 -1.83 -0.20 0.00 0.82 0.00 0.00 66.70 65.71 1iuy h VAL 32 Cb 0.17 2.03 0.01 0.00 -1.52 0.00 0.00 31.29 31.98 1iuy h VAL 32 CO -0.02 0.49 -0.76 -0.09 0.02 0.00 0.00 177.57 177.21 1iuy h ARG 33 N 0.00 0.63 -0.03 1.57 1.12 -0.67 -2.69 114.38 114.31 1iuy h ARG 33 Ca -0.01 -0.59 -0.02 0.00 -1.11 0.00 0.00 59.98 58.26 1iuy h ARG 33 Cb 0.99 0.15 0.00 0.00 -0.01 0.00 0.00 29.97 31.10 1iuy h ARG 33 CO 0.07 1.20 -0.05 0.82 -3.11 0.00 0.00 179.97 178.90 1iuy h ILE 34 N 0.27 1.44 -0.11 1.20 2.04 -1.27 -3.15 117.51 117.92 1iuy h ILE 34 Ca -0.08 -1.38 0.03 0.00 1.00 0.00 0.00 64.86 64.44 1iuy h ILE 34 Cb 1.42 2.31 -0.00 0.00 -0.74 0.00 0.00 36.82 39.80 1iuy h ILE 34 CO 0.15 0.37 0.09 0.24 0.00 0.00 0.00 178.15 179.00 1iuy h MET 35 N -0.46 0.00 0.00 2.37 2.86 -1.42 0.73 114.93 119.01 1iuy h MET 35 Ca 0.00 0.00 -0.03 0.00 -2.06 0.00 0.00 59.70 57.62 1iuy h MET 35 Cb 0.63 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.28 1iuy h MET 35 CO 0.01 0.00 -0.12 -0.22 1.06 0.00 0.00 176.91 177.64 1iuy h LYS 36 N 0.00 0.00 0.00 1.72 3.64 -1.43 0.32 116.57 120.82 1iuy h LYS 36 Ca 0.05 0.00 -0.26 0.00 -1.27 0.00 0.00 60.65 59.18 1iuy h LYS 36 Cb 0.22 0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 32.01 1iuy h LYS 36 CO -0.00 0.12 -1.79 0.45 -2.27 0.00 0.00 179.45 175.96 1iuy n SER 37 N -4.34 1.47 0.12 4.20 2.88 -0.25 -4.60 113.62 113.10 1iuy n SER 37 Ca -0.03 0.25 0.01 0.00 -1.33 0.00 0.00 58.87 57.78 1iuy n SER 37 Cb 0.20 -0.59 0.35 0.00 -0.75 0.00 0.00 64.21 63.41 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 -0.71 0.20 0.00 -1.46 3.08 0.30 -3.46 114.38 112.33 1iuy h ARG 38 Ca -0.39 -0.06 0.00 0.00 0.07 0.00 0.00 59.98 59.60 1iuy h ARG 38 Cb 1.27 -0.02 0.00 0.00 0.08 0.00 0.00 29.97 31.30 1iuy h ARG 38 CO -0.24 0.43 0.00 1.63 -1.07 0.00 0.00 179.97 180.72 1iuy n LYS 39 N -4.19 0.00 -3.67 0.04 4.76 0.11 -4.64 118.16 110.57 1iuy n LYS 39 Ca -0.01 0.00 -0.38 0.00 -2.87 0.00 0.00 58.31 55.04 1iuy n LYS 39 Cb 0.34 0.00 -0.12 0.00 -1.84 0.00 0.00 35.03 33.41 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 3.28 0.06 1.97 2.20 -1.26 -0.60 119.74 125.39 1iuy s LYS 40 Ca 0.00 -0.75 0.03 0.00 -0.36 0.00 0.00 55.97 54.89 1iuy s LYS 40 Cb 0.00 -3.54 -0.03 0.00 -1.51 0.00 0.00 37.83 32.75 1iuy s LYS 40 CO 0.00 -0.43 -0.10 1.41 -0.36 0.00 0.00 175.35 175.87 1iuy s MET 41 N 1.59 0.67 0.58 4.03 1.75 -0.86 -4.98 119.30 122.08 1iuy s MET 41 Ca 0.04 -0.89 -0.02 0.00 -1.25 0.00 0.00 55.69 53.57 1iuy s MET 41 Cb -0.17 -0.48 0.03 0.00 2.84 0.00 0.00 34.83 37.05 1iuy s MET 41 CO 0.06 0.09 0.84 -0.65 -0.65 0.00 0.00 175.02 174.71 1iuy s GLN 42 N -1.88 2.61 0.06 4.11 -0.21 -1.26 0.12 119.66 123.21 1iuy s GLN 42 Ca -0.05 -0.45 -0.32 0.00 0.02 0.00 0.00 55.36 54.57 1iuy s GLN 42 Cb -0.08 -2.38 -0.18 0.00 1.00 0.00 0.00 33.01 31.37 1iuy s GLN 42 CO 0.01 -0.78 1.53 1.25 -2.12 0.00 0.00 175.29 175.18 1iuy h HIS 43 N -0.10 -0.81 -0.55 0.91 -0.00 -0.83 0.59 115.15 114.36 1iuy h HIS 43 Ca -0.44 -0.02 0.01 0.00 -0.00 0.00 0.00 60.37 59.92 1iuy h HIS 43 Cb 1.29 0.27 -0.03 0.00 -0.00 0.00 0.00 27.41 28.94 1iuy h HIS 43 CO 0.39 -0.48 0.36 -0.91 -0.00 0.00 0.00 177.93 177.29 1iuy h ASN 44 N -0.94 0.61 -0.20 3.26 2.35 -1.96 -1.17 115.58 117.53 1iuy h ASN 44 Ca -0.09 -0.01 0.01 0.00 -0.55 0.00 0.00 56.30 55.66 1iuy h ASN 44 Cb 0.69 -0.15 -0.02 0.00 0.05 0.00 0.00 38.32 38.90 1iuy h ASN 44 CO 0.15 0.44 0.09 0.58 -1.65 0.00 0.00 177.43 177.04 1iuy h VAL 45 N 0.73 0.98 -0.48 2.81 2.07 -1.94 -0.08 116.25 120.34 1iuy h VAL 45 Ca 0.21 -0.07 -0.02 0.00 0.82 0.00 0.00 66.70 67.64 1iuy h VAL 45 Cb -0.06 0.77 -0.02 0.00 -1.52 0.00 0.00 31.29 30.45 1iuy h VAL 45 CO -0.06 0.04 0.21 0.25 0.02 0.00 0.00 177.57 178.03 1iuy h LEU 46 N 0.20 0.60 -0.73 2.57 5.85 -0.61 -1.16 115.31 122.04 1iuy h LEU 46 Ca 0.08 -0.06 -0.10 0.00 0.84 0.00 0.00 57.88 58.64 1iuy h LEU 46 Cb 0.03 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 40.89 1iuy h LEU 46 CO -0.07 0.53 -0.48 0.58 -0.34 0.00 0.00 178.44 178.67 1iuy h VAL 47 N 0.67 1.04 0.09 1.05 2.07 -0.64 -1.98 116.25 118.55 1iuy h VAL 47 Ca 0.17 -1.84 -0.17 0.00 0.82 0.00 0.00 66.70 65.67 1iuy h VAL 47 Cb 0.10 2.09 0.02 0.00 -1.52 0.00 0.00 31.29 31.98 1iuy h VAL 47 CO -0.02 0.47 -0.72 0.00 0.02 0.00 0.00 177.57 177.31 1iuy h ALA 48 N 1.52 -0.03 0.22 1.67 0.00 -0.20 -2.68 119.26 119.76 1iuy h ALA 48 Ca -0.00 -0.65 -0.01 0.00 0.00 0.00 0.00 54.91 54.25 1iuy h ALA 48 Cb 1.05 0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.92 1iuy h ALA 48 CO 0.06 0.36 -0.11 0.93 0.00 0.00 0.00 179.25 180.50 1iuy h GLU 49 N -0.29 -0.28 0.35 0.00 3.07 -1.28 -1.85 114.58 114.29 1iuy h GLU 49 Ca -0.12 0.02 -0.01 0.00 -0.50 0.00 0.00 59.36 58.76 1iuy h GLU 49 Cb 1.51 0.06 -0.01 0.00 -0.84 0.00 0.00 28.75 29.47 1iuy h GLU 49 CO 0.14 0.09 -0.26 0.28 -1.40 0.00 0.00 179.01 177.85 1iuy h VAL 50 N -0.76 0.44 -0.57 3.13 2.07 -1.52 0.82 116.25 119.87 1iuy h VAL 50 Ca -0.03 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.56 1iuy h VAL 50 Cb 0.50 0.44 -0.06 0.00 -1.52 0.00 0.00 31.29 30.66 1iuy h VAL 50 CO 0.05 0.00 0.26 0.74 0.02 0.00 0.00 177.57 178.64 1iuy h THR 51 N -0.61 0.88 0.00 2.57 2.02 -1.59 0.53 112.91 116.71 1iuy h THR 51 Ca -0.03 -0.16 -0.12 0.00 0.77 0.00 0.00 66.41 66.86 1iuy h THR 51 Cb 0.53 0.36 -0.02 0.00 -1.74 0.00 0.00 68.15 67.28 1iuy h THR 51 CO -0.00 0.09 -0.59 1.56 0.37 0.00 0.00 175.52 176.94 1iuy h GLN 52 N 0.48 0.00 -0.23 6.66 4.20 -1.12 -3.03 115.11 122.07 1iuy h GLN 52 Ca 0.27 0.00 -0.15 0.00 0.06 0.00 0.00 58.65 58.82 1iuy h GLN 52 Cb 0.24 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.02 1iuy h GLN 52 CO -0.22 0.59 -0.49 1.96 -0.67 0.00 0.00 178.83 180.00 1iuy h GLN 53 N 0.00 0.61 -1.65 1.46 4.20 0.18 -3.23 115.11 116.69 1iuy h GLN 53 Ca -0.01 -0.35 -0.68 0.00 0.06 0.00 0.00 58.65 57.67 1iuy h GLN 53 Cb 1.09 0.03 -0.34 0.00 0.30 0.00 0.00 27.48 28.56 1iuy h GLN 53 CO 0.08 0.96 0.25 1.28 -0.67 0.00 0.00 178.83 180.73 1iuy n LEU 54 N -3.99 6.32 -1.55 1.46 4.77 0.07 -4.66 117.00 119.42 1iuy n LEU 54 Ca -0.03 -4.93 -0.11 0.00 -0.03 0.00 0.00 56.01 50.92 1iuy n LEU 54 Cb 0.57 -0.78 0.20 0.00 -2.33 0.00 0.00 43.42 41.07 1iuy n LEU 54 CO 0.47 1.94 0.91 0.29 -1.33 0.00 0.00 177.39 179.66 1iuy n LYS 55 N -0.56 2.06 0.00 3.23 5.02 -1.15 -4.25 118.16 122.51 1iuy n LYS 55 Ca 0.49 -3.12 0.00 0.00 -2.02 0.00 0.00 58.31 53.65 1iuy n LYS 55 Cb 0.48 -1.96 0.00 0.00 -0.02 0.00 0.00 35.03 33.53 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 -1.09 2.16 0.08 7.82 0.00 -1.26 -4.78 120.51 123.43 1iuy n ALA 56 Ca 0.42 0.00 -0.19 0.00 0.00 0.00 0.00 53.44 53.67 1iuy n ALA 56 Cb 1.27 0.45 -0.10 0.00 0.00 0.00 0.00 19.45 21.06 1iuy n ALA 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1iuy h ARG 57 N 0.00 0.55 0.00 0.00 3.08 -1.94 -3.49 114.38 112.58 1iuy h ARG 57 Ca 0.00 -0.68 0.09 0.00 0.07 0.00 0.00 59.98 59.46 1iuy h ARG 57 Cb 0.90 0.22 -0.02 0.00 0.08 0.00 0.00 29.97 31.15 1iuy h ARG 57 CO 0.00 1.29 0.24 1.97 -1.07 0.00 0.00 179.97 182.40 1iuy n PHE 58 N -3.76 -0.20 -3.13 3.04 -1.74 -1.26 -5.11 117.46 105.29 1iuy n PHE 58 Ca -0.11 -0.19 -0.44 0.00 -0.56 0.00 0.00 57.45 56.15 1iuy n PHE 58 Cb 0.93 0.08 -0.06 0.00 1.52 0.00 0.00 39.48 41.96 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 5.10 0.13 5.98 1.43 -1.26 -4.30 118.68 125.76 1iuy s LEU 59 Ca 0.08 -1.10 -0.14 0.00 -1.03 0.00 0.00 54.13 51.94 1iuy s LEU 59 Cb -0.00 -2.40 -0.03 0.00 0.03 0.00 0.00 46.19 43.80 1iuy s LEU 59 CO -0.00 -0.99 1.53 1.55 0.23 0.00 0.00 176.35 178.67 1iuy h PRO 60 N 9.08 0.77 -3.68 1.29 0.13 -1.89 -3.50 132.00 134.21 1iuy h PRO 60 Ca -0.28 -0.30 0.00 0.00 -0.87 0.00 0.00 66.00 64.55 1iuy h PRO 60 Cb 1.09 -0.04 0.00 0.00 0.13 0.00 0.00 31.00 32.18 1iuy h PRO 60 CO 1.02 0.91 -0.82 0.43 -0.23 0.00 0.00 178.00 179.31 1iuy n SER 61 N -4.33 -8.24 0.03 1.44 7.64 -1.26 -4.41 113.62 104.48 1iuy n SER 61 Ca -0.01 1.17 0.22 0.00 1.01 0.00 0.00 58.87 61.26 1iuy n SER 61 Cb 0.36 -4.33 0.73 0.00 -1.01 0.00 0.00 64.21 59.96 1iuy n SER 61 CO 0.00 0.00 0.00 -0.65 -3.01 0.00 0.00 175.04 171.38 1iuy h PRO 62 N 3.08 0.00 -0.18 1.43 0.11 -1.96 -2.99 132.00 131.49 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 -0.03 0.00 0.11 0.00 0.00 31.00 31.08 1iuy h PRO 62 CO 0.00 0.00 -0.19 0.28 -0.21 0.00 0.00 178.00 177.88 1iuy h VAL 63 N 0.00 0.00 -0.67 3.15 2.07 -2.01 0.37 116.25 119.17 1iuy h VAL 63 Ca 0.25 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.78 1iuy h VAL 63 Cb 1.20 0.00 -0.03 0.00 -1.52 0.00 0.00 31.29 30.94 1iuy h VAL 63 CO -0.00 0.00 0.44 -0.37 0.02 0.00 0.00 177.57 177.66 1iuy h VAL 64 N -0.11 1.16 -0.85 2.57 -1.51 -1.73 -2.13 116.25 113.65 1iuy h VAL 64 Ca 0.03 -0.30 0.05 0.00 -1.23 0.00 0.00 66.70 65.24 1iuy h VAL 64 Cb 0.18 0.20 -0.06 0.00 -2.13 0.00 0.00 31.29 29.49 1iuy h VAL 64 CO -0.22 0.16 0.54 0.40 -1.23 0.00 0.00 177.57 177.22 1iuy h ILE 65 N 0.88 1.10 -0.26 7.19 2.04 -1.17 -1.01 117.51 126.28 1iuy h ILE 65 Ca 0.25 -0.35 0.01 0.00 1.00 0.00 0.00 64.86 65.77 1iuy h ILE 65 Cb -0.07 -0.02 -0.02 0.00 -0.74 0.00 0.00 36.82 35.97 1iuy h ILE 65 CO -0.06 0.19 0.15 0.11 0.00 0.00 0.00 178.15 178.54 1iuy h LYS 66 N 1.02 0.31 -0.81 2.37 1.57 0.36 -1.72 116.57 119.68 1iuy h LYS 66 Ca 0.35 -0.02 -0.04 0.00 -1.87 0.00 0.00 60.65 59.07 1iuy h LYS 66 Cb 0.08 -0.07 -0.04 0.00 0.08 0.00 0.00 32.23 32.28 1iuy h LYS 66 CO -0.14 0.20 0.34 -0.22 -0.57 0.00 0.00 179.45 179.06 1iuy h LYS 67 N 0.32 1.19 -0.60 3.15 1.63 -1.35 -2.70 116.57 118.22 1iuy h LYS 67 Ca 0.10 -0.21 0.01 0.00 -0.85 0.00 0.00 60.65 59.71 1iuy h LYS 67 Cb -0.01 -0.20 -0.03 0.00 -0.60 0.00 0.00 32.23 31.39 1iuy h LYS 67 CO -0.04 0.95 0.39 0.00 -3.45 0.00 0.00 179.45 177.30 1iuy h ARG 68 N 1.17 0.77 -0.75 1.90 2.47 -0.80 -2.47 114.38 116.67 1iuy h ARG 68 Ca 0.27 -0.05 0.01 0.00 -1.26 0.00 0.00 59.98 58.95 1iuy h ARG 68 Cb 0.19 -0.17 -0.04 0.00 -1.65 0.00 0.00 29.97 28.30 1iuy h ARG 68 CO -0.03 0.51 0.50 0.82 0.56 0.00 0.00 179.97 182.33 1iuy h ILE 69 N 0.79 1.19 -0.42 2.04 2.04 -1.05 -1.62 117.51 120.49 1iuy h ILE 69 Ca 0.23 -0.35 0.02 0.00 1.00 0.00 0.00 64.86 65.76 1iuy h ILE 69 Cb -0.06 0.08 -0.02 0.00 -0.74 0.00 0.00 36.82 36.08 1iuy h ILE 69 CO -0.06 0.19 0.28 -0.08 0.00 0.00 0.00 178.15 178.47 1iuy h GLU 70 N 1.02 0.48 0.00 2.37 4.57 -1.14 -1.58 114.58 120.30 1iuy h GLU 70 Ca 0.28 -0.03 -0.16 0.00 -1.18 0.00 0.00 59.36 58.27 1iuy h GLU 70 Cb -0.12 -0.11 -0.02 0.00 -0.16 0.00 0.00 28.75 28.34 1iuy h GLU 70 CO -0.06 0.32 -0.75 0.78 -1.18 0.00 0.00 179.01 178.12 1iuy h GLY 71 N 0.49 0.00 0.68 1.92 0.00 -0.97 -3.19 103.07 102.00 1iuy h GLY 71 Ca 0.16 0.00 -0.04 0.00 0.00 0.00 0.00 47.33 47.45 1iuy h GLY 71 CO -0.04 0.00 -0.11 1.41 0.00 0.00 0.00 176.54 177.80 1iuy h LEU 72 N 0.00 0.27 -0.86 3.11 3.38 -0.41 -0.96 115.31 119.84 1iuy h LEU 72 Ca -0.01 -0.49 0.06 0.00 0.09 0.00 0.00 57.88 57.53 1iuy h LEU 72 Cb 1.50 -0.08 -0.06 0.00 0.09 0.00 0.00 40.66 42.11 1iuy h LEU 72 CO 0.10 0.71 0.54 0.40 0.09 0.00 0.00 178.44 180.27 1iuy h ILE 73 N -0.15 1.05 0.00 1.22 2.04 -1.50 0.47 117.51 120.64 1iuy h ILE 73 Ca 0.02 -0.34 -0.05 0.00 1.00 0.00 0.00 64.86 65.49 1iuy h ILE 73 Cb 0.63 -0.02 -0.01 0.00 -0.74 0.00 0.00 36.82 36.68 1iuy h ILE 73 CO 0.03 0.18 -0.22 -0.08 0.00 0.00 0.00 178.15 178.06 1iuy h GLU 74 N 0.99 0.00 -0.67 2.37 4.57 -1.53 -2.98 114.58 117.34 1iuy h GLU 74 Ca 0.37 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.55 1iuy h GLU 74 Cb 0.16 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.75 1iuy h GLU 74 CO -0.17 0.22 0.00 0.54 -1.18 0.00 0.00 179.01 178.42 1iuy n ARG 75 N -3.26 3.15 -2.14 1.92 1.74 -0.26 -4.88 116.66 112.93 1iuy n ARG 75 Ca 0.01 -1.94 -0.19 0.00 -0.77 0.00 0.00 57.85 54.96 1iuy n ARG 75 Cb 0.51 -1.83 -0.03 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 -1.44 -0.10 5.56 1.02 -0.91 -4.89 120.64 120.41 1iuy n GLU 76 Ca 0.17 0.97 -0.17 0.00 -0.02 0.00 0.00 57.16 58.11 1iuy n GLU 76 Cb 0.74 -5.44 -0.08 0.00 -0.02 0.00 0.00 31.44 26.64 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 -3.60 0.77 -4.68 -0.32 4.02 0.15 -4.20 117.16 109.30 1iuy n TYR 77 Ca -0.21 0.34 -0.30 0.00 -0.01 0.00 0.00 57.90 57.71 1iuy n TYR 77 Cb 0.65 -0.95 -0.09 0.00 -0.02 0.00 0.00 39.34 38.93 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 -7.92 2.41 -0.01 7.72 1.43 -1.15 -1.81 118.68 119.35 1iuy s LEU 78 Ca -0.27 -1.57 -0.18 0.00 -1.03 0.00 0.00 54.13 51.09 1iuy s LEU 78 Cb 0.06 -0.69 0.03 0.00 0.03 0.00 0.00 46.19 45.62 1iuy s LEU 78 CO 0.46 -0.74 0.38 0.00 0.23 0.00 0.00 176.35 176.68 1iuy s ALA 79 N -2.89 -0.96 0.14 4.21 0.00 -0.18 -4.15 121.76 117.94 1iuy s ALA 79 Ca 0.17 0.45 -0.06 0.00 0.00 0.00 0.00 51.96 52.52 1iuy s ALA 79 Cb 0.04 0.12 -0.06 0.00 0.00 0.00 0.00 23.12 23.23 1iuy s ALA 79 CO 0.09 -0.32 0.40 1.03 0.00 0.00 0.00 175.76 176.96 1iuy s ARG 80 N -1.58 3.67 0.32 0.00 0.52 -1.26 0.06 118.95 120.68 1iuy s ARG 80 Ca -0.11 0.01 -0.12 0.00 -0.52 0.00 0.00 55.73 54.99 1iuy s ARG 80 Cb -0.03 -2.85 -0.08 0.00 0.52 0.00 0.00 34.95 32.51 1iuy s ARG 80 CO 0.04 0.47 0.69 0.95 0.02 0.00 0.00 175.30 177.46 1iuy s THR 81 N -1.63 4.79 0.30 0.02 -4.23 -1.13 -4.94 115.64 108.82 1iuy s THR 81 Ca 0.40 0.70 0.08 0.00 -1.18 0.00 0.00 61.69 61.68 1iuy s THR 81 Cb -0.12 -3.65 0.03 0.00 1.34 0.00 0.00 72.50 70.10 1iuy s THR 81 CO 0.23 -0.25 1.70 1.55 -0.54 0.00 0.00 174.62 177.31 1iuy h PRO 82 N 2.03 0.19 0.81 3.99 0.13 -1.98 -3.27 132.00 133.90 1iuy h PRO 82 Ca -0.47 -0.09 -0.04 0.00 -0.87 0.00 0.00 66.00 64.53 1iuy h PRO 82 Cb 1.18 -0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.31 1iuy h PRO 82 CO 0.66 0.59 -0.43 0.93 -0.23 0.00 0.00 178.00 179.52 1iuy h GLU 83 N 0.15 -1.10 -4.82 0.86 5.08 -2.00 -3.45 114.58 109.30 1iuy h GLU 83 Ca 0.01 0.08 -0.27 0.00 -1.00 0.00 0.00 59.36 58.18 1iuy h GLU 83 Cb 0.84 0.25 -0.16 0.00 0.50 0.00 0.00 28.75 30.18 1iuy h GLU 83 CO 0.06 -0.73 -0.71 -0.51 -1.00 0.00 0.00 179.01 176.12 1iuy s ASP 84 N -4.20 1.36 -0.26 1.42 1.11 -1.23 -5.04 116.67 109.83 1iuy s ASP 84 Ca -0.19 -0.95 0.10 0.00 0.18 0.00 0.00 52.55 51.69 1iuy s ASP 84 Cb 0.03 0.05 0.68 0.00 1.07 0.00 0.00 42.92 44.75 1iuy s ASP 84 CO 0.61 -0.38 1.65 0.54 1.18 0.00 0.00 175.17 178.77 1iuy n ARG 85 N 0.10 3.75 -0.00 8.23 1.74 -1.26 -3.74 116.66 125.48 1iuy n ARG 85 Ca -0.13 -2.71 0.03 0.00 -0.77 0.00 0.00 57.85 54.27 1iuy n ARG 85 Cb 0.60 -2.13 -0.04 0.00 -1.02 0.00 0.00 32.46 29.87 1iuy n ARG 85 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 1iuy n LYS 86 N 0.12 2.03 -3.55 5.56 5.02 -1.26 -5.01 118.16 121.07 1iuy n LYS 86 Ca 0.32 -0.03 -0.37 0.00 -2.02 0.00 0.00 58.31 56.21 1iuy n LYS 86 Cb 1.21 -1.00 -0.06 0.00 -0.02 0.00 0.00 35.03 35.16 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 -2.08 5.08 0.31 -0.18 1.01 -1.26 -0.04 120.40 123.25 1iuy s VAL 87 Ca -0.01 0.64 0.09 0.00 0.00 0.00 0.00 61.98 62.71 1iuy s VAL 87 Cb 0.04 -3.67 -0.06 0.00 0.00 0.00 0.00 36.38 32.69 1iuy s VAL 87 CO 0.24 0.46 -0.11 -0.31 0.00 0.00 0.00 175.10 175.37 1iuy s TYR 88 N -1.21 2.26 -0.00 5.22 2.02 0.12 -2.83 117.35 122.92 1iuy s TYR 88 Ca 0.27 -0.51 -0.01 0.00 -0.37 0.00 0.00 57.07 56.45 1iuy s TYR 88 Cb -0.15 -1.23 -0.00 0.00 -0.40 0.00 0.00 41.96 40.18 1iuy s TYR 88 CO 0.15 0.54 0.02 0.95 -1.57 0.00 0.00 175.55 175.64 1iuy s THR 89 N -2.68 0.03 -0.82 -0.71 -4.23 0.11 -2.04 115.64 105.29 1iuy s THR 89 Ca 0.31 -0.23 -0.26 0.00 -1.18 0.00 0.00 61.69 60.34 1iuy s THR 89 Cb 0.01 -0.11 0.04 0.00 1.34 0.00 0.00 72.50 73.78 1iuy s THR 89 CO 0.15 -0.12 1.32 -0.47 -0.54 0.00 0.00 174.62 174.96 1iuy s TYR 90 N -0.36 2.36 -0.43 3.99 5.04 0.23 -1.01 117.35 127.17 1iuy s TYR 90 Ca -0.04 -0.29 0.05 0.00 -2.44 0.00 0.00 57.07 54.34 1iuy s TYR 90 Cb -0.03 -4.64 0.63 0.00 0.35 0.00 0.00 41.96 38.27 1iuy s TYR 90 CO -0.00 -2.03 1.84 1.33 -1.34 0.00 0.00 175.55 175.35 1iuy n VAL 91 N 6.51 3.11 0.60 3.14 0.24 -0.75 -5.01 118.33 126.17 1iuy n VAL 91 Ca 0.12 -2.15 0.07 0.00 -2.04 0.00 0.00 64.34 60.34 1iuy n VAL 91 Cb 0.50 -0.49 0.06 0.00 -1.47 0.00 0.00 33.84 32.44 1iuy n VAL 91 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69