#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3df3 s ILE 6 N 0.00 4.51 -1.06 8.89 1.01 -1.17 -4.75 121.20 128.62 3df3 s ILE 6 Ca 0.00 -0.54 -0.15 0.00 0.00 0.00 0.00 60.65 59.96 3df3 s ILE 6 Cb 0.00 -3.07 0.18 0.00 0.01 0.00 0.00 42.46 39.58 3df3 s ILE 6 CO 0.00 0.32 1.22 -0.13 0.00 0.00 0.00 174.94 176.34 3df3 s ARG 7 N -1.80 3.88 -1.28 2.79 0.52 0.31 -3.07 118.95 120.30 3df3 s ARG 7 Ca 0.23 -2.37 -0.13 0.00 -0.52 0.00 0.00 55.73 52.94 3df3 s ARG 7 Cb -0.12 -4.88 0.14 0.00 0.52 0.00 0.00 34.95 30.61 3df3 s ARG 7 CO 0.14 -1.65 1.74 -0.89 0.02 0.00 0.00 175.30 174.66 3df3 n ILE 8 N 4.61 4.13 -3.15 1.52 -0.00 -1.25 -2.52 119.36 122.70 3df3 n ILE 8 Ca 0.28 -4.30 -0.39 0.00 -0.00 0.00 0.00 62.75 58.35 3df3 n ILE 8 Cb 0.45 -2.43 -0.05 0.00 -0.00 0.00 0.00 39.64 37.61 3df3 n ILE 8 CO 0.00 0.00 0.00 -0.13 -0.00 0.00 0.00 176.55 176.42 3df3 s ARG 9 N 1.80 4.36 0.00 0.38 0.52 -1.23 -3.92 118.95 120.86 3df3 s ARG 9 Ca 0.44 0.81 0.08 0.00 -0.52 0.00 0.00 55.73 56.54 3df3 s ARG 9 Cb 0.05 -3.35 -0.02 0.00 0.52 0.00 0.00 34.95 32.15 3df3 s ARG 9 CO 0.00 0.34 -0.24 -0.51 0.02 0.00 0.00 175.30 174.92 3df3 s LEU 10 N -0.13 2.08 -0.31 2.53 1.43 -0.33 -1.29 118.68 122.67 3df3 s LEU 10 Ca 0.33 -0.47 -0.02 0.00 -1.03 0.00 0.00 54.13 52.94 3df3 s LEU 10 Cb -0.19 -1.19 0.11 0.00 0.03 0.00 0.00 46.19 44.95 3df3 s LEU 10 CO 0.18 0.26 0.13 -0.54 0.23 0.00 0.00 176.35 176.62 3df3 s LYS 11 N -0.77 0.41 0.01 1.70 1.02 -1.22 -0.95 119.74 119.95 3df3 s LYS 11 Ca 0.09 -0.81 0.07 0.00 0.02 0.00 0.00 55.97 55.33 3df3 s LYS 11 Cb -0.09 -1.45 -0.03 0.00 -0.52 0.00 0.00 37.83 35.74 3df3 s LYS 11 CO 0.00 -1.03 -0.19 0.00 -0.92 0.00 0.00 175.35 173.21 3df3 s ALA 12 N 1.80 2.53 0.00 5.17 0.00 0.70 -3.03 121.76 128.94 3df3 s ALA 12 Ca 0.10 -1.14 0.00 0.00 0.00 0.00 0.00 51.96 50.92 3df3 s ALA 12 Cb -0.17 -0.75 0.00 0.00 0.00 0.00 0.00 23.12 22.20 3df3 s ALA 12 CO -0.29 0.56 0.71 1.19 0.00 0.00 0.00 175.76 177.93 3df3 n PHE 13 N 1.85 0.00 -1.54 0.00 0.99 -1.26 -0.28 117.46 117.22 3df3 n PHE 13 Ca -0.16 0.00 -0.32 0.00 -0.00 0.00 0.00 57.45 56.97 3df3 n PHE 13 Cb 0.52 -0.21 0.06 0.00 -1.00 0.00 0.00 39.48 38.86 3df3 n PHE 13 CO 0.00 0.00 0.00 0.16 -0.00 0.00 0.00 176.76 176.92 3df3 s ASP 14 N -2.23 4.98 0.23 4.37 1.47 -1.26 -3.03 116.67 121.20 3df3 s ASP 14 Ca 0.00 1.83 0.10 0.00 1.18 0.00 0.00 52.55 55.66 3df3 s ASP 14 Cb 0.00 -2.52 0.19 0.00 -0.34 0.00 0.00 42.92 40.25 3df3 s ASP 14 CO 0.00 -1.72 1.51 1.12 0.68 0.00 0.00 175.17 176.76 3df3 h HIS 15 N -0.57 0.00 0.38 2.11 2.07 -1.90 -3.25 115.15 113.98 3df3 h HIS 15 Ca -0.45 0.00 -0.01 0.00 -2.85 0.00 0.00 60.37 57.07 3df3 h HIS 15 Cb 1.23 0.00 -0.03 0.00 2.57 0.00 0.00 27.41 31.18 3df3 h HIS 15 CO 0.58 0.71 -0.51 0.00 -3.07 0.00 0.00 177.93 175.64 3df3 h ARG 16 N 0.00 -0.89 0.25 5.12 3.08 -1.97 -1.33 114.38 118.64 3df3 h ARG 16 Ca -0.01 0.06 -0.00 0.00 0.07 0.00 0.00 59.98 60.10 3df3 h ARG 16 Cb 1.30 0.20 -0.03 0.00 0.08 0.00 0.00 29.97 31.53 3df3 h ARG 16 CO 0.09 -0.59 -0.42 -0.07 -1.07 0.00 0.00 179.97 177.91 3df3 h LEU 17 N -0.92 -1.22 -1.13 3.04 3.38 -1.97 -2.63 115.31 113.86 3df3 h LEU 17 Ca -0.04 0.11 0.27 0.00 0.09 0.00 0.00 57.88 58.31 3df3 h LEU 17 Cb 0.84 0.43 -0.12 0.00 0.09 0.00 0.00 40.66 41.90 3df3 h LEU 17 CO -0.14 -0.50 0.63 -0.29 0.09 0.00 0.00 178.44 178.23 3df3 h ILE 18 N -0.72 0.48 -0.28 1.22 6.09 -1.58 0.21 117.51 122.95 3df3 h ILE 18 Ca -0.03 -0.16 -0.07 0.00 -1.37 0.00 0.00 64.86 63.23 3df3 h ILE 18 Cb 0.66 -0.03 -0.02 0.00 0.47 0.00 0.00 36.82 37.91 3df3 h ILE 18 CO -0.14 0.09 -0.11 0.44 -3.07 0.00 0.00 178.15 175.35 3df3 h ASP 19 N 0.48 0.44 0.02 2.19 3.45 -0.89 -2.95 116.42 119.15 3df3 h ASP 19 Ca 0.65 -0.11 -0.07 0.00 0.43 0.00 0.00 57.03 57.93 3df3 h ASP 19 Cb 1.42 -0.12 0.01 0.00 -0.56 0.00 0.00 39.33 40.08 3df3 h ASP 19 CO -0.44 0.59 -0.29 1.56 -1.57 0.00 0.00 179.24 179.09 3df3 h GLN 20 N 0.43 0.17 -0.74 3.56 4.20 -0.37 -2.88 115.11 119.47 3df3 h GLN 20 Ca 0.08 -0.20 0.15 0.00 0.06 0.00 0.00 58.65 58.74 3df3 h GLN 20 Cb 0.46 0.06 -0.14 0.00 0.30 0.00 0.00 27.48 28.16 3df3 h GLN 20 CO 0.03 0.98 -0.19 0.00 -0.67 0.00 0.00 178.83 178.97 3df3 h ALA 21 N 0.19 0.47 0.40 3.87 0.00 -1.15 0.50 119.26 123.54 3df3 h ALA 21 Ca -0.04 0.29 -0.02 0.00 0.00 0.00 0.00 54.91 55.14 3df3 h ALA 21 Cb 1.10 0.58 0.00 0.00 0.00 0.00 0.00 17.79 19.47 3df3 h ALA 21 CO 0.06 -0.42 -0.19 1.79 0.00 0.00 0.00 179.25 180.48 3df3 h THR 22 N -0.01 0.59 -0.99 0.00 1.35 -1.62 -0.70 112.91 111.53 3df3 h THR 22 Ca 0.35 -0.32 0.21 0.00 -0.55 0.00 0.00 66.41 66.10 3df3 h THR 22 Cb 0.55 0.75 -0.11 0.00 -1.73 0.00 0.00 68.15 67.60 3df3 h THR 22 CO -0.77 0.06 0.59 0.00 -0.25 0.00 0.00 175.52 175.15 3df3 h ALA 23 N -0.22 1.68 -0.02 6.62 0.00 -1.00 0.85 119.26 127.17 3df3 h ALA 23 Ca -0.06 0.10 -0.00 0.00 0.00 0.00 0.00 54.91 54.95 3df3 h ALA 23 Cb 0.51 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.26 3df3 h ALA 23 CO 0.09 -0.13 -0.00 1.49 0.00 0.00 0.00 179.25 180.70 3df3 h GLU 24 N 0.69 0.03 -0.54 0.00 4.57 0.12 0.24 114.58 119.69 3df3 h GLU 24 Ca 0.59 -0.01 -0.02 0.00 -1.18 0.00 0.00 59.36 58.74 3df3 h GLU 24 Cb 0.99 -0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 29.55 3df3 h GLU 24 CO -0.42 0.37 0.26 0.82 -1.18 0.00 0.00 179.01 178.86 3df3 h ILE 25 N -0.31 1.20 -0.46 2.32 2.04 0.46 -2.93 117.51 119.84 3df3 h ILE 25 Ca 0.00 -0.57 -0.09 0.00 1.00 0.00 0.00 64.86 65.20 3df3 h ILE 25 Cb 0.36 0.58 -0.01 0.00 -0.74 0.00 0.00 36.82 37.00 3df3 h ILE 25 CO 0.00 0.23 -0.08 0.58 0.00 0.00 0.00 178.15 178.88 3df3 h VAL 26 N 0.72 1.27 -0.14 1.67 2.07 0.68 -2.36 116.25 120.17 3df3 h VAL 26 Ca 0.18 -1.19 0.02 0.00 0.82 0.00 0.00 66.70 66.54 3df3 h VAL 26 Cb 0.12 1.11 -0.05 0.00 -1.52 0.00 0.00 31.29 30.95 3df3 h VAL 26 CO -0.02 0.41 -0.40 -0.33 0.02 0.00 0.00 177.57 177.25 3df3 h GLU 27 N 0.70 -0.38 0.54 1.57 5.08 -0.34 0.19 114.58 121.93 3df3 h GLU 27 Ca 0.12 0.03 -0.03 0.00 -1.00 0.00 0.00 59.36 58.48 3df3 h GLU 27 Cb 0.62 0.09 0.01 0.00 0.50 0.00 0.00 28.75 29.96 3df3 h GLU 27 CO 0.04 -0.25 -0.26 1.79 -1.00 0.00 0.00 179.01 179.33 3df3 h THR 28 N -0.40 0.36 -0.88 1.13 1.35 -1.61 -2.93 112.91 109.94 3df3 h THR 28 Ca 0.03 -0.35 0.23 0.00 -0.55 0.00 0.00 66.41 65.77 3df3 h THR 28 Cb 0.48 0.48 -0.14 0.00 -1.73 0.00 0.00 68.15 67.25 3df3 h THR 28 CO -0.35 0.05 0.25 0.00 -0.25 0.00 0.00 175.52 175.22 3df3 h ALA 29 N -0.67 1.30 -0.59 6.62 0.00 -1.37 0.10 119.26 124.66 3df3 h ALA 29 Ca -0.07 0.22 -0.06 0.00 0.00 0.00 0.00 54.91 54.99 3df3 h ALA 29 Cb 0.63 0.30 -0.03 0.00 0.00 0.00 0.00 17.79 18.69 3df3 h ALA 29 CO 0.12 -0.46 0.12 0.87 0.00 0.00 0.00 179.25 179.90 3df3 h LYS 30 N 0.23 0.93 -0.90 0.00 1.79 -0.61 -2.69 116.57 115.31 3df3 h LYS 30 Ca 0.55 -0.21 -0.03 0.00 -2.18 0.00 0.00 60.65 58.78 3df3 h LYS 30 Cb 1.11 -0.13 -0.02 0.00 -1.58 0.00 0.00 32.23 31.61 3df3 h LYS 30 CO -0.64 0.84 0.04 2.89 -1.08 0.00 0.00 179.45 181.51 3df3 n ARG 31 N -4.25 2.04 -3.07 3.15 1.85 0.33 -4.42 116.66 112.29 3df3 n ARG 31 Ca 0.04 -0.97 -0.15 0.00 -1.00 0.00 0.00 57.85 55.77 3df3 n ARG 31 Cb 0.25 -1.66 -0.04 0.00 -1.05 0.00 0.00 32.46 29.96 3df3 n ARG 31 CO 0.00 0.00 0.00 -0.08 -0.01 0.00 0.00 177.63 177.54 3df3 s THR 32 N -1.44 -0.34 0.00 8.89 -1.32 -1.01 -5.04 115.64 115.38 3df3 s THR 32 Ca 0.17 -1.82 0.00 0.00 -1.21 0.00 0.00 61.69 58.83 3df3 s THR 32 Cb 0.13 -0.62 0.00 0.00 -1.51 0.00 0.00 72.50 70.50 3df3 s THR 32 CO 0.05 -0.61 0.00 0.61 -2.21 0.00 0.00 174.62 172.45 3df3 n GLY 33 N 2.89 1.29 3.37 6.08 0.00 -1.26 -4.67 105.19 112.89 3df3 n GLY 33 Ca 0.24 0.34 -0.37 0.00 0.00 0.00 0.00 46.02 46.23 3df3 n GLY 33 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3df3 n ALA 34 N 0.42 -2.23 0.02 4.61 0.00 -1.10 -4.92 120.51 117.31 3df3 n ALA 34 Ca 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 53.44 53.24 3df3 n ALA 34 Cb 0.00 -1.67 0.00 0.00 0.00 0.00 0.00 19.45 17.78 3df3 n ALA 34 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3df3 n GLN 35 N 0.24 2.09 -1.55 0.00 10.64 -1.13 -4.10 117.38 123.58 3df3 n GLN 35 Ca 0.09 -0.32 0.00 0.00 -1.83 0.00 0.00 57.00 54.93 3df3 n GLN 35 Cb 0.49 -0.82 0.00 0.00 -0.86 0.00 0.00 30.24 29.06 3df3 n GLN 35 CO 0.00 0.00 0.00 0.28 -1.83 0.00 0.00 177.06 175.51 3df3 n VAL 36 N -0.38 -4.42 1.74 -0.39 0.31 -1.26 -4.56 118.33 109.38 3df3 n VAL 36 Ca 0.00 2.04 0.00 0.00 -0.01 0.00 0.00 64.34 66.37 3df3 n VAL 36 Cb 0.01 -2.95 0.01 0.00 -0.91 0.00 0.00 33.84 30.00 3df3 n VAL 36 CO 0.00 0.00 0.00 -1.14 -1.32 0.00 0.00 176.83 174.37 3df3 n ARG 37 N -1.47 1.04 0.00 5.55 3.00 0.01 -4.67 116.66 120.12 3df3 n ARG 37 Ca 0.00 -0.05 0.00 0.00 -0.00 0.00 0.00 57.85 57.80 3df3 n ARG 37 Cb 0.16 -1.12 0.00 0.00 0.00 0.00 0.00 32.46 31.50 3df3 n ARG 37 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 3df3 n GLY 38 N 0.41 -1.00 3.60 5.14 0.00 -1.26 -4.89 105.19 107.18 3df3 n GLY 38 Ca 0.00 -1.27 -0.43 0.00 0.00 0.00 0.00 46.02 44.33 3df3 n GLY 38 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3df3 s PRO 39 N -5.19 3.35 -0.13 1.61 0.04 -1.26 -4.13 135.00 129.29 3df3 s PRO 39 Ca 0.00 1.19 -0.07 0.00 0.04 0.00 0.00 61.00 62.16 3df3 s PRO 39 Cb 0.00 -4.16 -0.04 0.00 0.04 0.00 0.00 34.50 30.34 3df3 s PRO 39 CO 0.00 -1.84 0.13 0.42 0.04 0.00 0.00 177.00 175.76 3df3 s ILE 40 N 6.58 5.44 -0.13 0.56 1.01 -1.26 -4.88 121.20 128.51 3df3 s ILE 40 Ca 0.72 0.18 -0.28 0.00 0.00 0.00 0.00 60.65 61.28 3df3 s ILE 40 Cb -0.19 -3.38 -0.25 0.00 0.01 0.00 0.00 42.46 38.66 3df3 s ILE 40 CO 0.32 0.60 0.79 1.55 0.00 0.00 0.00 174.94 178.20 3df3 h PRO 41 N 5.15 -0.00 -2.38 2.79 0.13 -1.95 0.42 132.00 136.16 3df3 h PRO 41 Ca -0.53 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.60 3df3 h PRO 41 Cb 1.22 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.35 3df3 h PRO 41 CO 0.59 0.95 -0.58 1.28 -0.23 0.00 0.00 178.00 180.01 3df3 n LEU 42 N -4.63 -1.86 -4.71 1.56 4.32 -1.26 -3.87 117.00 106.55 3df3 n LEU 42 Ca -0.10 1.97 -0.42 0.00 -0.02 0.00 0.00 56.01 57.44 3df3 n LEU 42 Cb 0.46 -1.56 -0.03 0.00 -1.62 0.00 0.00 43.42 40.67 3df3 n LEU 42 CO 0.33 0.27 1.39 -0.81 -1.22 0.00 0.00 177.39 177.36 3df3 n PRO 43 N -0.91 2.78 -3.04 3.23 -0.04 -1.26 -4.74 135.00 131.01 3df3 n PRO 43 Ca 0.00 1.00 -0.33 0.00 -0.04 0.00 0.00 63.50 64.14 3df3 n PRO 43 Cb 0.00 -2.86 -0.06 0.00 -0.04 0.00 0.00 33.50 30.54 3df3 n PRO 43 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 3df3 s THR 44 N 1.44 4.59 -0.17 0.52 2.01 -1.26 -4.97 115.64 117.80 3df3 s THR 44 Ca 0.76 1.11 -0.05 0.00 0.31 0.00 0.00 61.69 63.82 3df3 s THR 44 Cb -0.50 -3.61 -0.03 0.00 0.01 0.00 0.00 72.50 68.37 3df3 s THR 44 CO 0.33 -0.22 0.01 -0.13 -0.69 0.00 0.00 174.62 173.92 3df3 s ARG 45 N -3.04 3.78 -0.29 4.92 1.81 -1.26 -5.04 118.95 119.83 3df3 s ARG 45 Ca 0.56 -0.45 -0.00 0.00 -1.72 0.00 0.00 55.73 54.12 3df3 s ARG 45 Cb -0.10 -3.07 0.05 0.00 -0.45 0.00 0.00 34.95 31.39 3df3 s ARG 45 CO 0.16 0.21 -0.03 -1.59 -0.68 0.00 0.00 175.30 173.37 3df3 s LYS 46 N 0.49 2.39 -0.69 3.54 -2.85 -1.26 -3.60 119.74 117.75 3df3 s LYS 46 Ca -0.00 -1.28 -0.23 0.00 -1.00 0.00 0.00 55.97 53.46 3df3 s LYS 46 Cb -0.14 -3.10 0.07 0.00 -2.06 0.00 0.00 37.83 32.61 3df3 s LYS 46 CO 0.02 -0.60 1.02 -1.21 0.10 0.00 0.00 175.35 174.68 3df3 s GLU 47 N 1.21 3.16 0.90 1.78 8.01 -0.89 -4.87 118.70 128.01 3df3 s GLU 47 Ca -0.06 -0.84 -0.12 0.00 0.01 0.00 0.00 54.97 53.96 3df3 s GLU 47 Cb -0.20 -4.30 0.13 0.00 -4.31 0.00 0.00 34.13 25.46 3df3 s GLU 47 CO -0.02 -1.86 1.13 1.03 0.01 0.00 0.00 175.26 175.55 3df3 s ARG 48 N 4.17 1.21 -0.12 1.61 0.52 -1.26 -2.26 118.95 122.82 3df3 s ARG 48 Ca 0.25 0.32 -0.09 0.00 -0.52 0.00 0.00 55.73 55.69 3df3 s ARG 48 Cb -0.15 -1.84 0.04 0.00 0.52 0.00 0.00 34.95 33.52 3df3 s ARG 48 CO 0.09 -2.16 0.31 -0.06 0.02 0.00 0.00 175.30 173.50 3df3 s PHE 49 N -3.27 -0.39 0.04 -0.53 0.40 0.17 -4.87 117.98 109.53 3df3 s PHE 49 Ca 0.64 0.91 0.06 0.00 -0.60 0.00 0.00 56.93 57.93 3df3 s PHE 49 Cb -0.15 0.13 -0.03 0.00 0.51 0.00 0.00 43.02 43.48 3df3 s PHE 49 CO 0.53 -0.22 -0.13 0.99 0.70 0.00 0.00 175.22 177.09 3df3 s THR 50 N 0.72 3.14 -0.29 0.64 2.01 -1.26 -0.00 115.64 120.60 3df3 s THR 50 Ca -0.05 -1.07 -0.19 0.00 0.31 0.00 0.00 61.69 60.70 3df3 s THR 50 Cb -0.06 -2.36 0.15 0.00 0.01 0.00 0.00 72.50 70.25 3df3 s THR 50 CO -0.05 0.32 1.05 0.54 -0.69 0.00 0.00 174.62 175.80 3df3 s VAL 51 N -0.99 0.00 0.16 3.82 0.11 -0.93 -4.95 120.40 117.63 3df3 s VAL 51 Ca 0.16 0.00 -0.32 0.00 -2.93 0.00 0.00 61.98 58.89 3df3 s VAL 51 Cb -0.11 -1.00 -0.12 0.00 -1.53 0.00 0.00 36.38 33.62 3df3 s VAL 51 CO 0.07 0.00 1.74 0.18 -3.33 0.00 0.00 175.10 173.76 3df3 n LEU 52 N 3.15 3.82 0.02 2.54 4.32 -1.26 0.30 117.00 129.89 3df3 n LEU 52 Ca -0.16 1.04 -0.19 0.00 -0.02 0.00 0.00 56.01 56.67 3df3 n LEU 52 Cb 0.57 -1.53 -0.10 0.00 -1.62 0.00 0.00 43.42 40.74 3df3 n LEU 52 CO 0.03 0.08 0.13 -0.29 -1.22 0.00 0.00 177.39 176.12 3df3 h ILE 53 N 4.12 1.28 -3.18 -0.08 2.10 -1.87 -3.45 117.51 116.44 3df3 h ILE 53 Ca -0.45 -2.16 -0.59 0.00 1.08 0.00 0.00 64.86 62.74 3df3 h ILE 53 Cb 1.22 2.29 -0.06 0.00 -1.09 0.00 0.00 36.82 39.19 3df3 h ILE 53 CO 0.94 0.67 -0.12 -0.55 -1.08 0.00 0.00 178.15 178.01 3df3 s SER 54 N -7.22 6.88 0.09 2.19 0.15 -1.26 -5.02 113.70 109.51 3df3 s SER 54 Ca -0.10 1.04 -0.30 0.00 0.70 0.00 0.00 55.95 57.29 3df3 s SER 54 Cb 0.07 -2.30 -0.05 0.00 -1.71 0.00 0.00 66.02 62.02 3df3 s SER 54 CO 0.91 0.22 1.01 -2.16 1.20 0.00 0.00 173.24 174.43 3df3 s PRO 55 N -0.64 4.62 0.22 5.44 0.04 -1.26 -4.69 135.00 138.72 3df3 s PRO 55 Ca 0.26 1.52 0.00 0.00 0.04 0.00 0.00 61.00 62.83 3df3 s PRO 55 Cb -0.17 -3.38 0.00 0.00 0.04 0.00 0.00 34.50 30.99 3df3 s PRO 55 CO 0.15 0.08 0.00 1.58 0.04 0.00 0.00 177.00 178.85 3df3 n HIS 56 N 3.10 -3.60 -2.06 0.56 -0.00 -1.26 -4.95 115.22 107.01 3df3 n HIS 56 Ca 0.04 2.03 0.06 0.00 -0.00 0.00 0.00 57.72 59.85 3df3 n HIS 56 Cb 0.49 -3.18 -0.01 0.00 -0.00 0.00 0.00 29.99 27.28 3df3 n HIS 56 CO 0.00 0.00 0.00 1.55 -0.00 0.00 0.00 176.34 177.89 3df3 n VAL 57 N 0.84 0.00 -2.39 3.57 3.14 -1.26 -5.00 118.33 117.23 3df3 n VAL 57 Ca 0.00 0.00 -0.05 0.00 -2.96 0.00 0.00 64.34 61.33 3df3 n VAL 57 Cb 0.00 -0.15 0.01 0.00 -1.06 0.00 0.00 33.84 32.64 3df3 n VAL 57 CO 0.00 0.00 0.00 0.59 -6.46 0.00 0.00 176.83 170.96 3df3 n ASN 58 N -3.85 -5.93 0.03 6.55 3.02 -1.26 -4.78 115.26 109.03 3df3 n ASN 58 Ca 0.00 0.38 -0.19 0.00 -0.03 0.00 0.00 54.58 54.74 3df3 n ASN 58 Cb 0.20 -3.90 -0.14 0.00 -0.61 0.00 0.00 39.78 35.32 3df3 n ASN 58 CO 0.00 0.00 0.00 0.07 -2.62 0.00 0.00 177.26 174.71 3df3 h LYS 59 N 1.35 0.26 -0.02 3.52 2.10 -1.94 -3.34 116.57 118.49 3df3 h LYS 59 Ca 0.00 -0.44 0.00 0.00 -2.00 0.00 0.00 60.65 58.21 3df3 h LYS 59 Cb 0.63 0.16 0.00 0.00 -0.90 0.00 0.00 32.23 32.12 3df3 h LYS 59 CO 0.13 1.12 0.00 -0.25 -2.00 0.00 0.00 179.45 178.45 3df3 n ASP 60 N -3.44 0.02 0.00 7.07 8.00 -1.26 -3.73 116.55 123.21 3df3 n ASP 60 Ca -0.26 -0.80 0.00 0.00 0.71 0.00 0.00 54.79 54.44 3df3 n ASP 60 Cb 1.05 -0.01 0.00 0.00 -0.02 0.00 0.00 41.12 42.14 3df3 n ASP 60 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3df3 n ALA 61 N -0.45 0.00 -1.18 2.24 0.00 -1.25 -5.08 120.51 114.79 3df3 n ALA 61 Ca 0.00 0.00 0.16 0.00 0.00 0.00 0.00 53.44 53.60 3df3 n ALA 61 Cb 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.42 3df3 n ALA 61 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3df3 n ARG 62 N -0.57 -2.38 -3.64 0.00 5.12 -1.24 -4.80 116.66 109.15 3df3 n ARG 62 Ca 0.00 1.57 -0.08 0.00 -1.93 0.00 0.00 57.85 57.40 3df3 n ARG 62 Cb 0.00 -2.90 -0.07 0.00 -1.16 0.00 0.00 32.46 28.33 3df3 n ARG 62 CO 0.00 0.00 0.00 0.34 -1.93 0.00 0.00 177.63 176.04 3df3 s ASP 63 N -6.01 -0.67 -0.27 0.55 2.15 0.15 -4.07 116.67 108.50 3df3 s ASP 63 Ca 0.00 1.18 -0.10 0.00 0.43 0.00 0.00 52.55 54.06 3df3 s ASP 63 Cb 0.00 1.24 -0.05 0.00 -0.30 0.00 0.00 42.92 43.81 3df3 s ASP 63 CO 0.00 -0.20 0.17 -1.10 -0.17 0.00 0.00 175.17 173.87 3df3 s GLN 64 N 0.87 3.94 0.39 4.34 -1.52 -1.26 -2.18 119.66 124.24 3df3 s GLN 64 Ca -0.04 -0.33 0.08 0.00 -1.95 0.00 0.00 55.36 53.12 3df3 s GLN 64 Cb -0.05 -3.59 -0.05 0.00 -0.22 0.00 0.00 33.01 29.10 3df3 s GLN 64 CO -0.10 -0.13 0.16 0.71 -0.25 0.00 0.00 175.29 175.68 3df3 s TYR 65 N 1.60 2.63 -0.19 0.91 4.12 1.00 -4.93 117.35 122.48 3df3 s TYR 65 Ca 0.07 -0.52 -0.28 0.00 0.02 0.00 0.00 57.07 56.36 3df3 s TYR 65 Cb -0.15 -1.84 0.12 0.00 -1.52 0.00 0.00 41.96 38.56 3df3 s TYR 65 CO 0.09 0.24 0.96 -1.83 0.02 0.00 0.00 175.55 175.04 3df3 s GLU 66 N -3.88 0.62 -0.08 -0.62 -1.05 -1.26 0.43 118.70 112.87 3df3 s GLU 66 Ca 0.40 0.34 0.05 0.00 -0.15 0.00 0.00 54.97 55.61 3df3 s GLU 66 Cb 0.02 0.30 -0.01 0.00 -0.44 0.00 0.00 34.13 34.00 3df3 s GLU 66 CO 0.22 -0.16 -0.24 0.42 0.95 0.00 0.00 175.26 176.46 3df3 s ILE 67 N -0.61 2.10 -0.40 1.83 1.01 -0.96 -4.98 121.20 119.19 3df3 s ILE 67 Ca -0.01 -1.03 0.04 0.00 0.00 0.00 0.00 60.65 59.65 3df3 s ILE 67 Cb -0.02 -1.78 0.11 0.00 0.01 0.00 0.00 42.46 40.78 3df3 s ILE 67 CO -0.00 0.57 0.13 -0.13 0.00 0.00 0.00 174.94 175.50 3df3 s ARG 68 N 0.05 1.65 -0.82 2.79 0.52 -1.26 -2.09 118.95 119.78 3df3 s ARG 68 Ca -0.10 -2.14 -0.21 0.00 -0.52 0.00 0.00 55.73 52.77 3df3 s ARG 68 Cb -0.15 -3.23 0.10 0.00 0.52 0.00 0.00 34.95 32.18 3df3 s ARG 68 CO 0.06 -1.00 1.08 0.99 0.02 0.00 0.00 175.30 176.45 3df3 s THR 69 N 0.48 4.50 0.52 0.02 2.01 -1.24 -4.37 115.64 117.55 3df3 s THR 69 Ca 0.13 -1.00 -0.20 0.00 0.31 0.00 0.00 61.69 60.92 3df3 s THR 69 Cb -0.21 -4.76 -0.06 0.00 0.01 0.00 0.00 72.50 67.47 3df3 s THR 69 CO -0.05 -1.52 1.13 -1.00 -0.69 0.00 0.00 174.62 172.49 3df3 s HIS 70 N 3.44 2.75 0.15 4.92 3.76 0.62 -4.34 115.29 126.59 3df3 s HIS 70 Ca 0.29 1.55 -0.02 0.00 -0.15 0.00 0.00 55.06 56.73 3df3 s HIS 70 Cb -0.10 -3.29 -0.04 0.00 1.11 0.00 0.00 32.58 30.27 3df3 s HIS 70 CO -0.01 -1.48 0.10 -0.48 -0.85 0.00 0.00 174.74 172.01 3df3 s LEU 71 N -3.58 1.57 -0.04 0.89 2.34 -1.26 -0.21 118.68 118.39 3df3 s LEU 71 Ca 0.70 -1.20 -0.08 0.00 0.06 0.00 0.00 54.13 53.61 3df3 s LEU 71 Cb -0.24 0.42 0.01 0.00 -0.56 0.00 0.00 46.19 45.82 3df3 s LEU 71 CO 0.28 -0.77 0.20 -0.13 -1.06 0.00 0.00 176.35 174.87 3df3 s ARG 72 N -4.06 0.37 -0.14 1.48 1.81 -0.12 -4.51 118.95 113.78 3df3 s ARG 72 Ca 0.26 0.01 -0.18 0.00 -1.72 0.00 0.00 55.73 54.10 3df3 s ARG 72 Cb 0.07 0.17 -0.15 0.00 -0.45 0.00 0.00 34.95 34.58 3df3 s ARG 72 CO 0.03 -0.07 0.40 1.25 -0.68 0.00 0.00 175.30 176.23 3df3 h LEU 73 N 5.09 0.00 0.00 2.53 7.12 -0.38 -0.87 115.31 128.79 3df3 h LEU 73 Ca -0.28 -0.56 0.00 0.00 0.13 0.00 0.00 57.88 57.17 3df3 h LEU 73 Cb 1.19 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 41.32 3df3 h LEU 73 CO 0.39 0.88 0.00 0.52 -0.13 0.00 0.00 178.44 180.10 3df3 n VAL 74 N -4.64 0.00 -2.27 1.05 0.31 -1.25 -3.54 118.33 107.98 3df3 n VAL 74 Ca -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.24 3df3 n VAL 74 Cb 0.34 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.27 3df3 n VAL 74 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 3df3 n ASP 75 N 7.72 -8.96 -4.89 4.52 -0.08 -1.26 -4.02 116.55 109.59 3df3 n ASP 75 Ca 0.00 1.70 -0.32 0.00 -1.51 0.00 0.00 54.79 54.66 3df3 n ASP 75 Cb 0.00 -5.03 -0.05 0.00 2.34 0.00 0.00 41.12 38.38 3df3 n ASP 75 CO 0.00 0.00 0.00 0.27 0.12 0.00 0.00 177.20 177.59 3df3 s ILE 76 N -0.55 5.08 0.11 5.18 -5.25 -1.18 -0.81 121.20 123.78 3df3 s ILE 76 Ca 0.00 0.21 0.08 0.00 -0.99 0.00 0.00 60.65 59.95 3df3 s ILE 76 Cb 0.00 -3.62 -0.04 0.00 2.95 0.00 0.00 42.46 41.75 3df3 s ILE 76 CO 0.00 0.01 -0.15 0.68 -1.79 0.00 0.00 174.94 173.69 3df3 s VAL 77 N -1.70 3.02 -1.27 8.37 -7.23 -1.26 0.17 120.40 120.49 3df3 s VAL 77 Ca 0.43 -1.41 -0.01 0.00 -1.81 0.00 0.00 61.98 59.18 3df3 s VAL 77 Cb -0.12 -2.39 0.00 0.00 0.56 0.00 0.00 36.38 34.43 3df3 s VAL 77 CO 0.23 0.11 0.86 -0.62 -0.31 0.00 0.00 175.10 175.37 3df3 n GLU 78 N 0.79 -5.79 -0.61 4.82 4.71 -1.26 -2.85 120.64 120.46 3df3 n GLU 78 Ca -0.15 0.72 -0.30 0.00 -0.01 0.00 0.00 57.16 57.42 3df3 n GLU 78 Cb 0.53 -5.51 0.20 0.00 -1.01 0.00 0.00 31.44 25.65 3df3 n GLU 78 CO 0.00 0.00 0.00 -1.25 0.09 0.00 0.00 177.13 175.97 3df3 s PRO 79 N -5.76 0.24 0.14 3.49 0.04 -1.26 -2.69 135.00 129.19 3df3 s PRO 79 Ca 0.05 1.32 0.05 0.00 0.04 0.00 0.00 61.00 62.46 3df3 s PRO 79 Cb -0.03 -1.65 -0.04 0.00 0.04 0.00 0.00 34.50 32.82 3df3 s PRO 79 CO 0.78 -3.09 -0.12 0.99 0.04 0.00 0.00 177.00 175.60 3df3 s THR 80 N -2.56 1.24 0.20 1.26 2.01 -1.26 -4.83 115.64 111.70 3df3 s THR 80 Ca 0.68 -1.93 -0.10 0.00 0.31 0.00 0.00 61.69 60.64 3df3 s THR 80 Cb -0.24 -1.72 0.12 0.00 0.01 0.00 0.00 72.50 70.68 3df3 s THR 80 CO 0.61 -0.62 1.78 -0.08 -0.69 0.00 0.00 174.62 175.62 3df3 h GLU 81 N 3.05 0.52 -0.09 4.92 4.22 -1.97 -2.24 114.58 123.00 3df3 h GLU 81 Ca -0.38 -0.03 -0.20 0.00 0.08 0.00 0.00 59.36 58.83 3df3 h GLU 81 Cb 1.19 -0.12 0.00 0.00 0.50 0.00 0.00 28.75 30.33 3df3 h GLU 81 CO 0.59 0.35 -0.76 1.57 -2.18 0.00 0.00 179.01 178.57 3df3 h LYS 82 N 0.54 0.51 -0.91 1.92 2.10 -1.97 -3.27 116.57 115.49 3df3 h LYS 82 Ca 0.28 -0.43 0.10 0.00 -2.00 0.00 0.00 60.65 58.60 3df3 h LYS 82 Cb 0.24 0.09 -0.07 0.00 -0.90 0.00 0.00 32.23 31.59 3df3 h LYS 82 CO -0.21 1.06 0.59 1.15 -2.00 0.00 0.00 179.45 180.03 3df3 h THR 83 N 0.35 0.95 -0.92 0.07 2.02 -1.72 -2.17 112.91 111.49 3df3 h THR 83 Ca -0.04 -0.30 0.03 0.00 0.77 0.00 0.00 66.41 66.87 3df3 h THR 83 Cb 1.36 -0.02 -0.05 0.00 -1.74 0.00 0.00 68.15 67.70 3df3 h THR 83 CO 0.14 0.16 0.60 0.58 0.37 0.00 0.00 175.52 177.37 3df3 h VAL 84 N 0.89 1.16 -0.40 3.16 2.07 -1.51 -1.78 116.25 119.84 3df3 h VAL 84 Ca 0.43 -0.40 0.04 0.00 0.82 0.00 0.00 66.70 67.59 3df3 h VAL 84 Cb 0.44 -0.11 -0.02 0.00 -1.52 0.00 0.00 31.29 30.09 3df3 h VAL 84 CO -0.19 0.21 0.27 0.44 0.02 0.00 0.00 177.57 178.32 3df3 h ASP 85 N 1.16 0.33 0.00 0.57 3.32 -1.54 -1.13 116.42 119.13 3df3 h ASP 85 Ca 0.36 -0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.41 3df3 h ASP 85 Cb -0.00 -0.08 0.00 0.00 0.22 0.00 0.00 39.33 39.47 3df3 h ASP 85 CO -0.12 0.23 0.05 0.00 -1.72 0.00 0.00 179.24 177.68 3df3 n ALA 86 N -2.51 0.97 -0.03 3.45 0.00 -0.67 -0.09 120.51 121.64 3df3 n ALA 86 Ca 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 53.44 53.47 3df3 n ALA 86 Cb 0.18 -0.85 -0.13 0.00 0.00 0.00 0.00 19.45 18.65 3df3 n ALA 86 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3df3 n LEU 87 N -1.28 0.34 -0.15 0.00 7.99 -0.43 -3.26 117.00 120.22 3df3 n LEU 87 Ca 0.00 0.15 0.14 0.00 -0.01 0.00 0.00 56.01 56.30 3df3 n LEU 87 Cb 0.05 0.21 0.66 0.00 -0.11 0.00 0.00 43.42 44.24 3df3 n LEU 87 CO 0.00 0.24 0.92 0.23 -1.51 0.00 0.00 177.39 177.27 3df3 n MET 88 N -2.69 0.89 -0.28 3.23 2.81 0.87 -3.40 117.12 118.55 3df3 n MET 88 Ca -0.17 -0.30 0.05 0.00 -1.81 0.00 0.00 57.70 55.47 3df3 n MET 88 Cb 0.89 -1.49 0.07 0.00 -0.71 0.00 0.00 33.22 31.98 3df3 n MET 88 CO 0.00 0.00 0.00 0.54 1.51 0.00 0.00 175.97 178.02 3df3 n ARG 89 N -0.79 0.65 -3.07 0.03 1.74 -1.12 -4.91 116.66 109.18 3df3 n ARG 89 Ca 0.17 -1.77 -0.10 0.00 -0.77 0.00 0.00 57.85 55.38 3df3 n ARG 89 Cb 0.26 -0.99 -0.03 0.00 -1.02 0.00 0.00 32.46 30.68 3df3 n ARG 89 CO 0.00 0.00 0.00 -1.17 -1.52 0.00 0.00 177.63 174.94 3df3 s LEU 90 N -1.41 -0.67 -0.47 0.55 2.96 -1.20 -5.03 118.68 113.40 3df3 s LEU 90 Ca 0.16 -1.80 0.06 0.00 -0.22 0.00 0.00 54.13 52.33 3df3 s LEU 90 Cb 0.14 1.23 0.28 0.00 0.50 0.00 0.00 46.19 48.33 3df3 s LEU 90 CO 0.01 -0.13 1.01 -0.90 -1.32 0.00 0.00 176.35 175.03 3df3 n ASP 91 N 3.41 -2.59 -1.22 3.68 3.85 -1.26 -4.75 116.55 117.67 3df3 n ASP 91 Ca 0.18 -3.44 0.00 0.00 -0.71 0.00 0.00 54.79 50.82 3df3 n ASP 91 Cb 0.53 1.85 0.00 0.00 -1.35 0.00 0.00 41.12 42.15 3df3 n ASP 91 CO 0.00 0.00 0.00 0.18 -1.01 0.00 0.00 177.20 176.37 3df3 n LEU 92 N 1.03 0.00 -2.55 -2.12 7.99 -1.26 -4.96 117.00 115.13 3df3 n LEU 92 Ca 0.07 0.00 -0.04 0.00 -0.01 0.00 0.00 56.01 56.03 3df3 n LEU 92 Cb 0.67 0.00 -0.04 0.00 -0.11 0.00 0.00 43.42 43.94 3df3 n LEU 92 CO 0.03 -0.15 -0.63 0.00 -1.51 0.00 0.00 177.39 175.13 3df3 n ALA 93 N -3.00 -3.27 0.26 -1.18 0.00 -1.26 -4.79 120.51 107.27 3df3 n ALA 93 Ca 0.00 1.97 0.09 0.00 0.00 0.00 0.00 53.44 55.50 3df3 n ALA 93 Cb 0.00 -3.99 0.66 0.00 0.00 0.00 0.00 19.45 16.11 3df3 n ALA 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3df3 h ALA 94 N 4.20 1.87 -0.02 0.00 0.00 -2.05 -3.23 119.26 120.03 3df3 h ALA 94 Ca -0.43 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.45 3df3 h ALA 94 Cb 0.98 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.76 3df3 h ALA 94 CO 0.01 0.04 0.00 0.41 0.00 0.00 0.00 179.25 179.71 3df3 n GLY 95 N -1.41 -1.90 3.60 0.00 0.00 -1.26 -4.76 105.19 99.47 3df3 n GLY 95 Ca -0.03 0.00 -0.48 0.00 0.00 0.00 0.00 46.02 45.51 3df3 n GLY 95 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 3df3 n VAL 96 N -1.99 0.80 -4.12 1.61 0.24 -1.22 -4.81 118.33 108.84 3df3 n VAL 96 Ca 0.00 -0.20 -0.27 0.00 -2.04 0.00 0.00 64.34 61.83 3df3 n VAL 96 Cb 0.00 -1.01 -0.04 0.00 -1.47 0.00 0.00 33.84 31.32 3df3 n VAL 96 CO 0.00 0.00 0.00 1.51 -2.14 0.00 0.00 176.83 176.20 3df3 s ASP 97 N 0.14 4.49 0.07 -1.34 -4.77 -1.17 -4.92 116.67 109.17 3df3 s ASP 97 Ca 0.73 -1.29 0.01 0.00 -3.30 0.00 0.00 52.55 48.71 3df3 s ASP 97 Cb -0.81 0.23 -0.04 0.00 -1.09 0.00 0.00 42.92 41.22 3df3 s ASP 97 CO 0.51 -0.92 -0.06 0.68 0.70 0.00 0.00 175.17 176.07 3df3 s VAL 98 N -2.75 0.54 -0.22 2.11 -7.23 -1.26 -3.37 120.40 108.22 3df3 s VAL 98 Ca 0.29 -1.60 0.20 0.00 -1.81 0.00 0.00 61.98 59.06 3df3 s VAL 98 Cb -0.00 -1.26 0.45 0.00 0.56 0.00 0.00 36.38 36.13 3df3 s VAL 98 CO 0.17 -0.73 1.20 0.00 -0.31 0.00 0.00 175.10 175.44 3df3 n GLN 99 N 0.52 1.26 -1.81 4.82 6.02 -0.41 -4.99 117.38 122.79 3df3 n GLN 99 Ca -0.16 -2.63 -0.42 0.00 -0.01 0.00 0.00 57.00 53.78 3df3 n GLN 99 Cb 0.59 -0.79 -0.03 0.00 1.02 0.00 0.00 30.24 31.03 3df3 n GLN 99 CO 0.00 0.00 0.00 0.96 -1.01 0.00 0.00 177.06 177.01 3df3 s ILE 100 N -2.13 2.23 0.00 5.09 -4.36 -1.13 -4.25 121.20 116.65 3df3 s ILE 100 Ca 0.23 0.17 0.00 0.00 -0.26 0.00 0.00 60.65 60.79 3df3 s ILE 100 Cb 0.34 -3.11 0.00 0.00 1.25 0.00 0.00 42.46 40.94 3df3 s ILE 100 CO -0.08 0.02 0.00 -1.54 0.24 0.00 0.00 174.94 173.58 3df3 n SER 101 N 3.35 0.00 -0.91 4.36 3.41 -1.05 -4.91 113.62 117.88 3df3 n SER 101 Ca 0.13 -0.76 0.12 0.00 -0.26 0.00 0.00 58.87 58.10 3df3 n SER 101 Cb 0.37 0.00 0.14 0.00 -0.26 0.00 0.00 64.21 64.46 3df3 n SER 101 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06