#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3df6 h THR 3 N 0.00 1.27 -0.70 2.12 2.02 -2.04 0.17 112.91 115.74 3df6 h THR 3 Ca 0.00 -1.29 -0.06 0.00 0.77 0.00 0.00 66.41 65.83 3df6 h THR 3 Cb 0.00 1.07 -0.03 0.00 -1.74 0.00 0.00 68.15 67.45 3df6 h THR 3 CO 0.00 0.45 0.21 -0.74 0.37 0.00 0.00 175.52 175.81 3df6 h HIS 4 N 0.83 1.14 -0.50 3.16 -0.00 -2.01 -0.02 115.15 117.75 3df6 h HIS 4 Ca 0.12 -0.12 -0.12 0.00 -0.00 0.00 0.00 60.37 60.25 3df6 h HIS 4 Cb 0.70 -0.33 -0.01 0.00 -0.00 0.00 0.00 27.41 27.77 3df6 h HIS 4 CO 0.05 0.92 -0.18 0.93 -0.00 0.00 0.00 177.93 179.65 3df6 h GLU 5 N 1.04 0.99 -0.22 5.26 4.39 -1.95 -1.52 114.58 122.57 3df6 h GLU 5 Ca 0.23 -0.40 0.00 0.00 0.34 0.00 0.00 59.36 59.53 3df6 h GLU 5 Cb 0.32 -0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 28.91 3df6 h GLU 5 CO -0.01 1.08 0.14 0.35 -1.16 0.00 0.00 179.01 179.42 3df6 h PHE 6 N 0.87 0.29 -0.46 4.33 3.57 -0.46 -1.41 116.94 123.65 3df6 h PHE 6 Ca 0.12 0.00 -0.07 0.00 3.53 0.00 0.00 57.97 61.56 3df6 h PHE 6 Cb 0.75 -0.10 -0.02 0.00 2.79 0.00 0.00 35.95 39.37 3df6 h PHE 6 CO 0.05 0.20 0.01 0.45 -2.23 0.00 0.00 178.31 176.78 3df6 h HIS 7 N 0.30 0.81 -0.74 0.41 3.86 -0.92 -1.91 115.15 116.96 3df6 h HIS 7 Ca 0.08 -0.11 0.04 0.00 -1.16 0.00 0.00 60.37 59.23 3df6 h HIS 7 Cb -0.02 -0.22 -0.05 0.00 1.06 0.00 0.00 27.41 28.18 3df6 h HIS 7 CO -0.06 0.75 0.45 0.87 0.86 0.00 0.00 177.93 180.80 3df6 h LYS 8 N 0.71 0.83 -0.74 2.45 1.57 -1.05 -2.09 116.57 118.25 3df6 h LYS 8 Ca 0.14 -0.05 -0.01 0.00 -1.87 0.00 0.00 60.65 58.86 3df6 h LYS 8 Cb 0.43 -0.19 -0.03 0.00 0.08 0.00 0.00 32.23 32.52 3df6 h LYS 8 CO 0.02 0.55 0.41 1.25 -0.57 0.00 0.00 179.45 181.10 3df6 h LEU 9 N 0.86 0.92 -0.58 2.94 6.46 -0.65 -1.49 115.31 123.77 3df6 h LEU 9 Ca 0.31 -0.10 -0.00 0.00 -0.12 0.00 0.00 57.88 57.97 3df6 h LEU 9 Cb 0.09 -0.23 -0.03 0.00 -0.73 0.00 0.00 40.66 39.75 3df6 h LEU 9 CO -0.14 0.75 0.34 -0.07 -0.62 0.00 0.00 178.44 178.71 3df6 h LEU 10 N 1.02 0.70 -0.32 2.25 3.38 -0.93 0.14 115.31 121.56 3df6 h LEU 10 Ca 0.26 -0.07 0.04 0.00 0.09 0.00 0.00 57.88 58.20 3df6 h LEU 10 Cb 0.03 -0.18 -0.04 0.00 0.09 0.00 0.00 40.66 40.57 3df6 h LEU 10 CO -0.04 0.56 0.10 0.40 0.09 0.00 0.00 178.44 179.55 3df6 h ILE 11 N 0.78 0.90 -0.32 1.22 2.04 -1.28 -2.10 117.51 118.74 3df6 h ILE 11 Ca 0.21 -0.08 -0.06 0.00 1.00 0.00 0.00 64.86 65.93 3df6 h ILE 11 Cb -0.00 0.64 -0.02 0.00 -0.74 0.00 0.00 36.82 36.70 3df6 h ILE 11 CO -0.04 0.04 -0.05 0.50 0.00 0.00 0.00 178.15 178.60 3df6 h LYS 12 N 0.23 0.52 -0.06 2.37 1.63 -0.82 -1.64 116.57 118.79 3df6 h LYS 12 Ca 0.14 -0.13 0.01 0.00 -0.85 0.00 0.00 60.65 59.83 3df6 h LYS 12 Cb 0.13 -0.07 -0.01 0.00 -0.60 0.00 0.00 32.23 31.68 3df6 h LYS 12 CO -0.16 0.58 -0.01 0.28 -3.45 0.00 0.00 179.45 176.70 3df6 h VAL 13 N 0.49 0.95 -0.63 2.00 2.07 -0.33 0.51 116.25 121.31 3df6 h VAL 13 Ca 0.10 -0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.68 3df6 h VAL 13 Cb 0.40 0.93 -0.05 0.00 -1.52 0.00 0.00 31.29 31.05 3df6 h VAL 13 CO 0.02 0.00 0.33 0.58 0.02 0.00 0.00 177.57 178.52 3df6 h VAL 14 N 0.01 0.94 -0.35 2.57 2.07 -1.17 0.35 116.25 120.67 3df6 h VAL 14 Ca 0.03 -0.21 0.05 0.00 0.82 0.00 0.00 66.70 67.39 3df6 h VAL 14 Cb 0.04 0.27 -0.05 0.00 -1.52 0.00 0.00 31.29 30.04 3df6 h VAL 14 CO -0.06 0.11 0.07 -0.78 0.02 0.00 0.00 177.57 176.93 3df6 h ASP 15 N 0.61 0.01 -0.13 0.57 3.58 -0.94 0.01 116.42 120.12 3df6 h ASP 15 Ca 0.28 0.06 -0.09 0.00 0.42 0.00 0.00 57.03 57.70 3df6 h ASP 15 Cb 0.20 0.08 -0.01 0.00 1.72 0.00 0.00 39.33 41.31 3df6 h ASP 15 CO -0.19 0.04 -0.20 -0.07 -2.88 0.00 0.00 179.24 175.94 3df6 h LEU 16 N 0.19 0.55 -0.19 2.28 3.38 -0.53 -1.63 115.31 119.36 3df6 h LEU 16 Ca 0.17 -0.17 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 3df6 h LEU 16 Cb 0.19 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 3df6 h LEU 16 CO -0.22 0.76 0.10 0.15 0.09 0.00 0.00 178.44 179.32 3df6 h PHE 17 N 0.50 0.27 -0.17 1.13 3.57 -0.29 -0.81 116.94 121.13 3df6 h PHE 17 Ca 0.08 -0.01 -0.05 0.00 3.53 0.00 0.00 57.97 61.52 3df6 h PHE 17 Cb 0.62 -0.08 -0.01 0.00 2.79 0.00 0.00 35.95 39.27 3df6 h PHE 17 CO 0.02 0.27 -0.12 -0.07 -2.23 0.00 0.00 178.31 176.18 3df6 h LEU 18 N 0.19 0.26 -0.29 0.59 3.38 -0.80 -0.29 115.31 118.35 3df6 h LEU 18 Ca 0.07 -0.05 0.00 0.00 0.09 0.00 0.00 57.88 57.98 3df6 h LEU 18 Cb 0.10 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 40.78 3df6 h LEU 18 CO -0.01 0.42 0.00 -0.62 0.09 0.00 0.00 178.44 178.32 3df6 n GLU 19 N -4.27 0.10 -1.21 1.13 1.02 -0.63 -4.92 120.64 111.86 3df6 n GLU 19 Ca -0.00 0.30 -0.07 0.00 -0.02 0.00 0.00 57.16 57.36 3df6 n GLU 19 Cb 0.27 -1.67 -0.03 0.00 -0.02 0.00 0.00 31.44 29.99 3df6 n GLU 19 CO 0.00 0.00 0.00 -3.47 1.18 0.00 0.00 177.13 174.84 3df6 n ASP 20 N -1.85 -4.11 0.03 1.62 2.03 -0.12 -4.90 116.55 109.23 3df6 n ASP 20 Ca 0.03 0.18 -0.19 0.00 0.52 0.00 0.00 54.79 55.33 3df6 n ASP 20 Cb 0.22 -2.26 -0.10 0.00 -0.72 0.00 0.00 41.12 38.26 3df6 n ASP 20 CO 0.00 0.00 0.00 0.03 -1.92 0.00 0.00 177.20 175.31 3df6 h ARG 21 N 0.11 0.61 -5.21 -0.67 3.08 -1.39 -3.37 114.38 107.54 3df6 h ARG 21 Ca -0.15 -0.65 -0.65 0.00 0.07 0.00 0.00 59.98 58.61 3df6 h ARG 21 Cb 0.55 0.18 -0.15 0.00 0.08 0.00 0.00 29.97 30.63 3df6 h ARG 21 CO 0.22 1.25 -0.08 0.42 -1.07 0.00 0.00 179.97 180.71 3df6 s ILE 22 N -3.31 5.04 0.03 2.04 1.01 -0.89 -4.95 121.20 120.16 3df6 s ILE 22 Ca -0.11 0.33 -0.22 0.00 0.00 0.00 0.00 60.65 60.65 3df6 s ILE 22 Cb 0.06 -3.94 -0.15 0.00 0.01 0.00 0.00 42.46 38.44 3df6 s ILE 22 CO 0.89 -0.18 1.37 0.11 0.00 0.00 0.00 174.94 177.13 3df6 h LYS 23 N 8.44 0.22 -3.20 2.79 1.79 -1.87 -3.36 116.57 121.38 3df6 h LYS 23 Ca -0.28 -0.10 -0.03 0.00 -2.18 0.00 0.00 60.65 58.06 3df6 h LYS 23 Cb 1.13 -0.01 -0.12 0.00 -1.58 0.00 0.00 32.23 31.65 3df6 h LYS 23 CO 0.76 0.58 0.07 -1.83 -1.08 0.00 0.00 179.45 177.95 3df6 s GLU 24 N -4.53 1.22 0.15 3.15 -1.05 -1.26 -4.65 118.70 111.72 3df6 s GLU 24 Ca -0.15 -0.62 -0.24 0.00 -0.15 0.00 0.00 54.97 53.81 3df6 s GLU 24 Cb 0.04 0.53 0.06 0.00 -0.44 0.00 0.00 34.13 34.33 3df6 s GLU 24 CO 0.72 -0.51 0.75 -0.59 0.95 0.00 0.00 175.26 176.57 3df6 s PHE 25 N -3.79 -0.35 0.00 4.83 -0.12 -0.69 -4.98 117.98 112.88 3df6 s PHE 25 Ca 0.03 0.07 0.00 0.00 -0.05 0.00 0.00 56.93 56.98 3df6 s PHE 25 Cb 0.00 0.61 0.00 0.00 -0.63 0.00 0.00 43.02 43.00 3df6 s PHE 25 CO -0.11 -0.88 0.00 0.39 -0.05 0.00 0.00 175.22 174.57 3df6 n GLU 26 N -0.39 0.00 -3.79 1.99 1.02 -1.26 -0.94 120.64 117.27 3df6 n GLU 26 Ca -0.10 0.00 -0.14 0.00 -0.02 0.00 0.00 57.16 56.90 3df6 n GLU 26 Cb 0.62 0.00 -0.15 0.00 -0.02 0.00 0.00 31.44 31.89 3df6 n GLU 26 CO 0.00 0.00 0.00 0.21 1.18 0.00 0.00 177.13 178.52 3df6 s LYS 28 N -1.51 0.04 0.07 3.49 2.20 -1.26 -4.99 119.74 117.77 3df6 s LYS 28 Ca 0.00 0.21 -0.10 0.00 -0.36 0.00 0.00 55.97 55.72 3df6 s LYS 28 Cb 0.00 -0.13 0.00 0.00 -1.51 0.00 0.00 37.83 36.19 3df6 s LYS 28 CO 0.00 -0.11 0.21 -0.51 -0.36 0.00 0.00 175.35 174.57 3df6 s LEU 29 N 0.76 1.32 -0.36 5.43 1.43 0.01 -4.98 118.68 122.30 3df6 s LEU 29 Ca -0.06 -0.51 0.01 0.00 -1.03 0.00 0.00 54.13 52.53 3df6 s LEU 29 Cb -0.08 1.07 0.14 0.00 0.03 0.00 0.00 46.19 47.35 3df6 s LEU 29 CO -0.03 -0.67 0.24 0.21 0.23 0.00 0.00 176.35 176.33 3df6 s ASN 30 N -2.55 2.61 -0.07 2.29 3.84 -1.23 -3.77 114.94 116.06 3df6 s ASN 30 Ca 0.01 -2.09 -0.14 0.00 0.21 0.00 0.00 52.86 50.86 3df6 s ASN 30 Cb 0.02 -0.22 0.03 0.00 -0.55 0.00 0.00 41.25 40.54 3df6 s ASN 30 CO -0.08 -0.30 0.33 0.28 -2.79 0.00 0.00 177.10 174.54 3df6 s THR 31 N 1.12 0.03 -0.32 -5.21 -1.32 -1.10 -4.99 115.64 103.86 3df6 s THR 31 Ca 0.18 -0.25 -0.11 0.00 -1.21 0.00 0.00 61.69 60.31 3df6 s THR 31 Cb -0.21 -0.55 -0.01 0.00 -1.51 0.00 0.00 72.50 70.21 3df6 s THR 31 CO 0.00 -0.14 0.18 -0.89 -2.21 0.00 0.00 174.62 171.57 3df6 s THR 32 N -0.61 4.86 0.12 5.08 2.01 -1.26 -0.45 115.64 125.39 3df6 s THR 32 Ca -0.07 -0.31 -0.15 0.00 0.31 0.00 0.00 61.69 61.47 3df6 s THR 32 Cb -0.04 -3.47 -0.07 0.00 0.01 0.00 0.00 72.50 68.93 3df6 s THR 32 CO 0.02 0.06 0.53 -0.76 -0.69 0.00 0.00 174.62 173.79 3df6 s LEU 33 N 1.66 4.38 0.91 4.42 1.43 0.19 -4.86 118.68 126.81 3df6 s LEU 33 Ca 0.05 1.09 -0.14 0.00 -1.03 0.00 0.00 54.13 54.10 3df6 s LEU 33 Cb -0.17 -3.14 0.17 0.00 0.03 0.00 0.00 46.19 43.08 3df6 s LEU 33 CO 0.08 0.15 1.26 1.51 0.23 0.00 0.00 176.35 179.58 3df6 s ASP 34 N -1.57 3.48 0.19 2.29 1.47 -1.26 -0.89 116.67 120.38 3df6 s ASP 34 Ca 0.35 0.28 -0.12 0.00 1.18 0.00 0.00 52.55 54.24 3df6 s ASP 34 Cb -0.16 -0.44 0.11 0.00 -0.34 0.00 0.00 42.92 42.10 3df6 s ASP 34 CO 0.19 -2.50 1.84 -0.08 0.68 0.00 0.00 175.17 175.30 3df6 h GLU 35 N -1.42 0.88 -0.62 2.11 4.81 -1.82 -1.45 114.58 117.07 3df6 h GLU 35 Ca -0.44 -0.07 -0.07 0.00 -0.13 0.00 0.00 59.36 58.65 3df6 h GLU 35 Cb 1.25 -0.19 -0.02 0.00 0.63 0.00 0.00 28.75 30.42 3df6 h GLU 35 CO 0.43 0.62 0.12 -0.07 -0.73 0.00 0.00 179.01 179.37 3df6 h LEU 36 N 0.89 0.97 -0.39 1.64 3.38 -1.93 -0.98 115.31 118.90 3df6 h LEU 36 Ca 0.24 -0.25 -0.08 0.00 0.09 0.00 0.00 57.88 57.87 3df6 h LEU 36 Cb -0.05 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.43 3df6 h LEU 36 CO -0.05 0.97 -0.09 -0.33 0.09 0.00 0.00 178.44 179.04 3df6 h GLU 37 N 0.93 0.74 -0.50 1.13 5.08 -1.88 -1.14 114.58 118.94 3df6 h GLU 37 Ca 0.19 -0.28 -0.04 0.00 -1.00 0.00 0.00 59.36 58.23 3df6 h GLU 37 Cb 0.40 -0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.59 3df6 h GLU 37 CO 0.01 0.88 0.15 0.35 -1.00 0.00 0.00 179.01 179.40 3df6 h PHE 38 N 0.55 0.80 -0.40 4.33 3.57 -1.14 0.83 116.94 125.48 3df6 h PHE 38 Ca 0.10 -0.08 0.01 0.00 3.53 0.00 0.00 57.97 61.53 3df6 h PHE 38 Cb 0.60 -0.23 -0.02 0.00 2.79 0.00 0.00 35.95 39.09 3df6 h PHE 38 CO 0.05 0.70 0.25 0.93 -2.23 0.00 0.00 178.31 178.01 3df6 h GLU 39 N 0.67 0.48 -0.57 1.11 5.08 -1.10 -2.92 114.58 117.33 3df6 h GLU 39 Ca 0.16 -0.03 -0.09 0.00 -1.00 0.00 0.00 59.36 58.41 3df6 h GLU 39 Cb 0.28 -0.11 -0.02 0.00 0.50 0.00 0.00 28.75 29.40 3df6 h GLU 39 CO -0.00 0.32 0.02 1.49 -1.00 0.00 0.00 179.01 179.83 3df6 h GLU 40 N 0.50 0.98 -0.70 2.33 4.81 -0.87 -2.53 114.58 119.09 3df6 h GLU 40 Ca 0.16 -0.28 0.12 0.00 -0.13 0.00 0.00 59.36 59.22 3df6 h GLU 40 Cb -0.02 -0.10 -0.08 0.00 0.63 0.00 0.00 28.75 29.18 3df6 h GLU 40 CO -0.06 0.95 0.30 1.25 -0.73 0.00 0.00 179.01 180.72 3df6 h LEU 41 N 0.90 0.31 0.00 1.64 5.85 -0.67 -2.84 115.31 120.51 3df6 h LEU 41 Ca 0.17 0.09 -0.06 0.00 0.84 0.00 0.00 57.88 58.91 3df6 h LEU 41 Cb 0.50 0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.57 3df6 h LEU 41 CO 0.02 0.16 -0.78 0.40 -0.34 0.00 0.00 178.44 177.90 3df6 h ILE 42 N 0.48 0.30 0.00 4.05 2.04 -1.46 -3.45 117.51 119.46 3df6 h ILE 42 Ca 0.37 -1.49 0.00 0.00 1.00 0.00 0.00 64.86 64.74 3df6 h ILE 42 Cb 0.49 1.93 0.00 0.00 -0.74 0.00 0.00 36.82 38.50 3df6 h ILE 42 CO -0.34 0.17 0.00 0.61 0.00 0.00 0.00 178.15 178.59 3df6 n GLY 43 N 1.22 3.69 2.70 5.37 0.00 -0.96 -4.16 105.19 113.06 3df6 n GLY 43 Ca -0.01 -0.06 -0.27 0.00 0.00 0.00 0.00 46.02 45.67 3df6 n GLY 43 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3df6 n LYS 44 N 13.94 1.60 -1.49 1.61 4.76 -1.26 -4.94 118.16 132.39 3df6 n LYS 44 Ca 0.00 -4.23 -0.31 0.00 -2.87 0.00 0.00 58.31 50.90 3df6 n LYS 44 Cb 0.00 -2.12 0.07 0.00 -1.84 0.00 0.00 35.03 31.13 3df6 n LYS 44 CO 0.00 0.00 0.00 -1.25 -1.37 0.00 0.00 177.40 174.78 3df6 s PRO 45 N -1.35 2.62 0.07 1.97 0.04 -1.26 -4.97 135.00 132.12 3df6 s PRO 45 Ca 0.29 1.15 0.13 0.00 0.04 0.00 0.00 61.00 62.60 3df6 s PRO 45 Cb 0.01 -1.94 -0.16 0.00 0.04 0.00 0.00 34.50 32.45 3df6 s PRO 45 CO -0.15 -1.36 0.98 -0.44 0.04 0.00 0.00 177.00 176.07 3df6 h ASP 46 N -0.70 0.00 -5.10 6.66 3.32 0.18 -3.47 116.42 117.31 3df6 h ASP 46 Ca -0.44 0.00 -0.05 0.00 0.02 0.00 0.00 57.03 56.56 3df6 h ASP 46 Cb 1.23 0.00 -0.12 0.00 0.22 0.00 0.00 39.33 40.66 3df6 h ASP 46 CO 0.54 0.82 -0.07 -0.94 -1.72 0.00 0.00 179.24 177.87 3df6 s SER 47 N -6.23 -0.21 -0.00 6.45 1.04 -1.11 -5.01 113.70 108.62 3df6 s SER 47 Ca -0.01 -0.41 -0.03 0.00 0.48 0.00 0.00 55.95 55.97 3df6 s SER 47 Cb 0.09 0.50 -0.00 0.00 0.10 0.00 0.00 66.02 66.70 3df6 s SER 47 CO 0.81 -0.91 0.05 -0.94 0.98 0.00 0.00 173.24 173.23 3df6 s SER 48 N -2.84 0.07 0.10 7.02 1.04 -1.26 -0.59 113.70 117.25 3df6 s SER 48 Ca 0.06 -0.19 0.08 0.00 0.48 0.00 0.00 55.95 56.38 3df6 s SER 48 Cb 0.01 0.15 -0.03 0.00 0.10 0.00 0.00 66.02 66.24 3df6 s SER 48 CO -0.08 -0.22 -0.19 0.20 0.98 0.00 0.00 173.24 173.92 3df6 s ASN 49 N -0.90 2.40 -0.04 7.02 0.01 0.17 -4.98 114.94 118.62 3df6 s ASN 49 Ca -0.10 -0.69 -0.01 0.00 -0.71 0.00 0.00 52.86 51.35 3df6 s ASN 49 Cb -0.06 -0.12 0.03 0.00 0.41 0.00 0.00 41.25 41.51 3df6 s ASN 49 CO 0.00 0.03 0.09 -0.55 -1.51 0.00 0.00 177.10 175.15 3df6 s SER 50 N -1.95 0.05 0.18 -1.22 0.15 -1.26 0.15 113.70 109.80 3df6 s SER 50 Ca 0.06 0.17 0.07 0.00 0.70 0.00 0.00 55.95 56.95 3df6 s SER 50 Cb -0.10 0.05 -0.04 0.00 -1.71 0.00 0.00 66.02 64.22 3df6 s SER 50 CO 0.04 -0.15 -0.15 0.00 1.20 0.00 0.00 173.24 174.18 3df6 s ALA 51 N 1.20 1.89 -0.02 5.45 0.00 -0.22 -5.01 121.76 125.05 3df6 s ALA 51 Ca -0.08 -1.55 0.02 0.00 0.00 0.00 0.00 51.96 50.36 3df6 s ALA 51 Cb -0.12 -0.10 0.00 0.00 0.00 0.00 0.00 23.12 22.90 3df6 s ALA 51 CO -0.04 0.10 -0.08 -2.00 0.00 0.00 0.00 175.76 173.73 3df6 s GLU 52 N -3.28 0.83 -0.12 0.00 -6.30 -1.26 -1.13 118.70 107.44 3df6 s GLU 52 Ca 0.18 -0.29 -0.03 0.00 -2.50 0.00 0.00 54.97 52.33 3df6 s GLU 52 Cb -0.02 -0.79 0.05 0.00 0.00 0.00 0.00 34.13 33.36 3df6 s GLU 52 CO 0.06 0.13 0.06 -0.80 0.02 0.00 0.00 175.26 174.73 3df6 s ASN 53 N 0.09 1.94 -1.44 -1.70 0.01 0.10 -4.90 114.94 109.04 3df6 s ASN 53 Ca -0.01 -0.35 -0.07 0.00 -0.71 0.00 0.00 52.86 51.71 3df6 s ASN 53 Cb -0.07 -0.27 0.04 0.00 0.41 0.00 0.00 41.25 41.36 3df6 s ASN 53 CO 0.00 -0.30 0.62 0.59 -1.51 0.00 0.00 177.10 176.51 3df6 n ASN 54 N 5.25 -5.10 0.00 -1.22 3.02 -1.26 -1.56 115.26 114.38 3df6 n ASN 54 Ca -0.06 -0.38 0.00 0.00 -0.03 0.00 0.00 54.58 54.11 3df6 n ASN 54 Cb 0.49 -4.14 0.00 0.00 -0.61 0.00 0.00 39.78 35.52 3df6 n ASN 54 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3df6 n GLY 55 N -1.43 0.78 3.46 7.41 0.00 -1.26 -5.05 105.19 109.11 3df6 n GLY 55 Ca -0.06 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.62 3df6 n GLY 55 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3df6 s ILE 56 N -2.84 3.88 -0.08 -0.61 -1.09 -0.60 -4.71 121.20 115.15 3df6 s ILE 56 Ca 0.00 -0.35 -0.08 0.00 -2.23 0.00 0.00 60.65 57.99 3df6 s ILE 56 Cb 0.00 -2.73 -0.04 0.00 -1.58 0.00 0.00 42.46 38.11 3df6 s ILE 56 CO 0.00 0.46 0.20 -0.36 -1.23 0.00 0.00 174.94 174.01 3df6 s PHE 57 N 0.75 3.61 -0.17 3.97 0.08 0.16 -0.72 117.98 125.67 3df6 s PHE 57 Ca -0.01 0.59 0.01 0.00 0.12 0.00 0.00 56.93 57.64 3df6 s PHE 57 Cb -0.14 -1.99 0.03 0.00 -0.57 0.00 0.00 43.02 40.35 3df6 s PHE 57 CO 0.02 0.70 -0.12 0.42 -0.10 0.00 0.00 175.22 176.14 3df6 s ILE 58 N -1.10 1.60 -0.09 0.64 1.01 -0.28 -0.60 121.20 122.38 3df6 s ILE 58 Ca 0.19 -0.83 -0.09 0.00 0.00 0.00 0.00 60.65 59.92 3df6 s ILE 58 Cb -0.13 -1.60 -0.04 0.00 0.01 0.00 0.00 42.46 40.70 3df6 s ILE 58 CO 0.08 0.30 0.21 -1.81 0.00 0.00 0.00 174.94 173.73 3df6 s ASP 59 N 1.44 6.50 -0.19 3.58 1.11 -0.28 -1.06 116.67 127.77 3df6 s ASP 59 Ca 0.02 0.60 -0.01 0.00 0.18 0.00 0.00 52.55 53.33 3df6 s ASP 59 Cb -0.15 -2.12 0.00 0.00 1.07 0.00 0.00 42.92 41.73 3df6 s ASP 59 CO -0.09 0.39 -0.12 -0.70 1.18 0.00 0.00 175.17 175.83 3df6 s GLU 60 N -1.06 3.23 -0.09 8.23 2.12 0.12 -1.34 118.70 129.91 3df6 s GLU 60 Ca 0.17 -0.71 0.01 0.00 0.36 0.00 0.00 54.97 54.80 3df6 s GLU 60 Cb -0.13 -2.78 -0.02 0.00 0.26 0.00 0.00 34.13 31.45 3df6 s GLU 60 CO 0.07 -0.14 -0.10 0.71 -0.54 0.00 0.00 175.26 175.25 3df6 s TYR 61 N 1.24 2.84 -0.08 5.30 2.02 0.30 0.43 117.35 129.40 3df6 s TYR 61 Ca 0.03 -0.24 0.02 0.00 -0.37 0.00 0.00 57.07 56.50 3df6 s TYR 61 Cb -0.14 -1.75 -0.02 0.00 -0.40 0.00 0.00 41.96 39.65 3df6 s TYR 61 CO -0.05 0.10 -0.14 -1.12 -1.57 0.00 0.00 175.55 172.77 3df6 s SER 62 N -0.34 3.99 -0.22 2.29 0.01 0.25 -0.75 113.70 118.93 3df6 s SER 62 Ca 0.04 -0.26 -0.01 0.00 1.31 0.00 0.00 55.95 57.03 3df6 s SER 62 Cb -0.13 -1.17 0.06 0.00 0.21 0.00 0.00 66.02 65.00 3df6 s SER 62 CO 0.02 0.27 -0.02 -0.31 0.41 0.00 0.00 173.24 173.61 3df6 s TYR 63 N -0.27 1.86 0.14 2.43 2.02 0.04 0.94 117.35 124.51 3df6 s TYR 63 Ca 0.02 -1.41 -0.30 0.00 -0.37 0.00 0.00 57.07 55.01 3df6 s TYR 63 Cb -0.13 -1.37 -0.07 0.00 -0.40 0.00 0.00 41.96 39.99 3df6 s TYR 63 CO 0.03 -0.71 1.18 -0.51 -1.57 0.00 0.00 175.55 173.97 3df6 s ASP 64 N 1.58 7.12 -0.23 2.29 1.01 -1.26 -0.84 116.67 126.33 3df6 s ASP 64 Ca -0.04 2.13 -0.14 0.00 0.71 0.00 0.00 52.55 55.22 3df6 s ASP 64 Cb -0.18 -2.60 -0.09 0.00 1.01 0.00 0.00 42.92 41.06 3df6 s ASP 64 CO -0.07 -0.38 -0.33 0.00 0.21 0.00 0.00 175.17 174.61 3df6 n ALA 65 N 2.96 1.26 -3.18 5.23 0.00 -0.31 -4.91 120.51 121.56 3df6 n ALA 65 Ca 0.06 -0.94 -0.01 0.00 0.00 0.00 0.00 53.44 52.55 3df6 n ALA 65 Cb 0.45 0.13 -0.00 0.00 0.00 0.00 0.00 19.45 20.04 3df6 n ALA 65 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 3df6 n SER 66 N -4.22 0.31 -0.09 0.00 3.41 -0.80 -4.97 113.62 107.26 3df6 n SER 66 Ca -0.40 -1.05 0.16 0.00 -0.26 0.00 0.00 58.87 57.33 3df6 n SER 66 Cb 0.75 0.03 0.57 0.00 -0.26 0.00 0.00 64.21 65.30 3df6 n SER 66 CO 0.00 0.00 0.00 -0.08 -0.16 0.00 0.00 175.04 174.80 3df6 h GLU 67 N 0.00 0.26 0.00 4.33 4.22 -2.04 -3.28 114.58 118.06 3df6 h GLU 67 Ca -0.01 -0.02 -0.08 0.00 0.08 0.00 0.00 59.36 59.34 3df6 h GLU 67 Cb 0.03 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.20 3df6 h GLU 67 CO 0.01 0.17 -1.32 -1.71 -2.18 0.00 0.00 179.01 173.98 3df6 n ASN 68 N -4.44 3.82 -5.00 1.04 5.15 -1.26 -4.82 115.26 109.75 3df6 n ASN 68 Ca 0.12 0.00 -0.19 0.00 -0.60 0.00 0.00 54.58 53.90 3df6 n ASN 68 Cb 0.53 0.67 0.03 0.00 -0.53 0.00 0.00 39.78 40.48 3df6 n ASN 68 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 3df6 s ALA 69 N -2.14 4.55 -0.04 5.20 0.00 -1.24 -0.10 121.76 128.00 3df6 s ALA 69 Ca -0.02 -1.87 0.07 0.00 0.00 0.00 0.00 51.96 50.13 3df6 s ALA 69 Cb 0.02 -1.40 -0.01 0.00 0.00 0.00 0.00 23.12 21.72 3df6 s ALA 69 CO 0.20 -0.55 -0.24 0.15 0.00 0.00 0.00 175.76 175.31 3df6 s LYS 71 N -4.46 2.23 -0.06 0.00 -0.14 -0.02 -1.16 119.74 116.13 3df6 s LYS 71 Ca 0.55 -0.88 0.06 0.00 -1.36 0.00 0.00 55.97 54.34 3df6 s LYS 71 Cb -0.07 -2.02 -0.01 0.00 -1.68 0.00 0.00 37.83 34.06 3df6 s LYS 71 CO 0.34 0.45 -0.23 0.15 -0.76 0.00 0.00 175.35 175.30 3df6 s LYS 72 N -0.36 2.44 -0.13 1.68 1.02 -0.14 -0.78 119.74 123.48 3df6 s LYS 72 Ca 0.03 -0.85 0.01 0.00 0.02 0.00 0.00 55.97 55.18 3df6 s LYS 72 Cb -0.12 -2.05 -0.01 0.00 -0.52 0.00 0.00 37.83 35.13 3df6 s LYS 72 CO 0.01 0.34 -0.15 -1.17 -0.92 0.00 0.00 175.35 173.46 3df6 s LEU 73 N -0.08 2.57 -0.14 3.17 2.96 0.07 -0.74 118.68 126.49 3df6 s LEU 73 Ca -0.05 -0.38 -0.01 0.00 -0.22 0.00 0.00 54.13 53.46 3df6 s LEU 73 Cb -0.14 -1.57 -0.02 0.00 0.50 0.00 0.00 46.19 44.97 3df6 s LEU 73 CO 0.04 0.16 -0.10 -0.36 -1.32 0.00 0.00 176.35 174.77 3df6 s PHE 74 N 0.38 2.88 -0.13 5.38 0.08 0.12 -0.54 117.98 126.16 3df6 s PHE 74 Ca -0.12 -0.51 0.00 0.00 0.12 0.00 0.00 56.93 56.42 3df6 s PHE 74 Cb -0.16 -1.88 0.02 0.00 -0.57 0.00 0.00 43.02 40.43 3df6 s PHE 74 CO 0.06 -0.14 -0.12 0.08 -0.10 0.00 0.00 175.22 174.99 3df6 s VAL 75 N 0.33 1.40 -0.15 -0.44 1.01 -0.45 -0.71 120.40 121.38 3df6 s VAL 75 Ca -0.08 -0.53 -0.06 0.00 0.00 0.00 0.00 61.98 61.30 3df6 s VAL 75 Cb -0.15 -1.33 -0.04 0.00 0.00 0.00 0.00 36.38 34.86 3df6 s VAL 75 CO 0.05 0.43 0.05 -0.70 0.00 0.00 0.00 175.10 174.93 3df6 s GLU 76 N 1.44 3.70 0.20 2.72 2.12 -0.41 -1.13 118.70 127.34 3df6 s GLU 76 Ca 0.02 -0.35 -0.21 0.00 0.36 0.00 0.00 54.97 54.80 3df6 s GLU 76 Cb -0.13 -3.10 0.05 0.00 0.26 0.00 0.00 34.13 31.20 3df6 s GLU 76 CO -0.08 0.41 0.62 1.52 -0.54 0.00 0.00 175.26 177.19 3df6 s TYR 77 N -0.04 -0.35 -0.16 5.30 -0.85 0.23 -0.20 117.35 121.29 3df6 s TYR 77 Ca 0.06 0.04 0.02 0.00 -0.52 0.00 0.00 57.07 56.66 3df6 s TYR 77 Cb -0.12 0.56 0.01 0.00 0.38 0.00 0.00 41.96 42.80 3df6 s TYR 77 CO 0.01 -0.97 -0.21 0.08 -1.52 0.00 0.00 175.55 172.94 3df6 s VAL 78 N -3.82 2.10 0.29 -3.49 1.01 -0.00 -0.66 120.40 115.82 3df6 s VAL 78 Ca 0.06 -0.95 -0.29 0.00 0.00 0.00 0.00 61.98 60.79 3df6 s VAL 78 Cb -0.02 -1.85 -0.10 0.00 0.00 0.00 0.00 36.38 34.40 3df6 s VAL 78 CO -0.05 0.54 1.37 -0.13 0.00 0.00 0.00 175.10 176.83 3df6 s ARG 79 N 1.01 4.31 0.23 2.72 0.52 -1.26 -1.03 118.95 125.45 3df6 s ARG 79 Ca -0.02 2.26 0.10 0.00 -0.52 0.00 0.00 55.73 57.55 3df6 s ARG 79 Cb -0.14 -3.09 -0.05 0.00 0.52 0.00 0.00 34.95 32.19 3df6 s ARG 79 CO -0.06 -0.31 -0.17 -0.65 0.02 0.00 0.00 175.30 174.12 3df6 s GLN 80 N -1.09 1.47 0.95 3.54 -1.52 0.53 -4.91 119.66 118.63 3df6 s GLN 80 Ca 0.54 -1.65 -0.11 0.00 -1.95 0.00 0.00 55.36 52.19 3df6 s GLN 80 Cb -0.41 -1.41 0.12 0.00 -0.22 0.00 0.00 33.01 31.09 3df6 s GLN 80 CO 0.48 0.25 0.89 -2.30 -0.25 0.00 0.00 175.29 174.37 3df6 n PRO 81 N -0.41 -0.53 -2.67 2.91 -0.02 -1.26 -3.15 135.00 129.87 3df6 n PRO 81 Ca -0.07 -0.10 -0.14 0.00 -2.02 0.00 0.00 63.50 61.17 3df6 n PRO 81 Cb 0.60 -2.19 0.02 0.00 -0.02 0.00 0.00 33.50 31.90 3df6 n PRO 81 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 3df6 n GLU 82 N -3.46 -2.80 -3.77 -0.52 1.02 -1.26 -3.33 120.64 106.52 3df6 n GLU 82 Ca 0.10 0.59 -0.23 0.00 -0.02 0.00 0.00 57.16 57.59 3df6 n GLU 82 Cb 0.53 -4.76 0.03 0.00 -0.02 0.00 0.00 31.44 27.21 3df6 n GLU 82 CO 0.00 0.00 0.00 1.19 1.18 0.00 0.00 177.13 179.50 3df6 n PHE 83 N -4.04 -1.96 -4.41 -0.32 3.72 -1.24 -4.84 117.46 104.37 3df6 n PHE 83 Ca -0.08 0.84 -0.25 0.00 -0.05 0.00 0.00 57.45 57.91 3df6 n PHE 83 Cb 0.58 -4.24 -0.10 0.00 -0.94 0.00 0.00 39.48 34.78 3df6 n PHE 83 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 3df6 s LYS 84 N -6.17 1.80 -0.11 -1.08 1.02 -1.19 -2.57 119.74 111.44 3df6 s LYS 84 Ca 0.13 -1.59 -0.03 0.00 0.02 0.00 0.00 55.97 54.50 3df6 s LYS 84 Cb -0.07 -1.90 0.05 0.00 -0.52 0.00 0.00 37.83 35.39 3df6 s LYS 84 CO 0.82 0.37 0.10 0.71 -0.92 0.00 0.00 175.35 176.43 3df6 s TYR 85 N -2.18 0.03 -0.58 3.18 2.02 -0.07 -0.34 117.35 119.40 3df6 s TYR 85 Ca 0.27 0.13 -0.28 0.00 -0.37 0.00 0.00 57.07 56.83 3df6 s TYR 85 Cb -0.06 -0.50 0.03 0.00 -0.40 0.00 0.00 41.96 41.03 3df6 s TYR 85 CO 0.15 -0.35 1.19 0.99 -1.57 0.00 0.00 175.55 175.95 3df6 s THR 86 N 2.20 4.02 -0.12 -0.71 2.01 -0.19 -0.64 115.64 122.21 3df6 s THR 86 Ca 0.04 0.86 -0.25 0.00 0.31 0.00 0.00 61.69 62.64 3df6 s THR 86 Cb -0.14 -4.73 -0.02 0.00 0.01 0.00 0.00 72.50 67.62 3df6 s THR 86 CO -0.06 -1.35 0.81 -0.69 -0.69 0.00 0.00 174.62 172.64 3df6 s VAL 87 N 4.94 4.93 -0.18 3.82 1.01 0.40 -0.82 120.40 134.50 3df6 s VAL 87 Ca 0.42 1.63 0.14 0.00 0.00 0.00 0.00 61.98 64.17 3df6 s VAL 87 Cb -0.08 -4.13 -0.21 0.00 0.00 0.00 0.00 36.38 31.96 3df6 s VAL 87 CO 0.25 0.10 0.03 0.18 0.00 0.00 0.00 175.10 175.66 3df6 n LEU 88 N 4.68 0.34 -3.65 3.92 4.77 0.73 -2.71 117.00 125.07 3df6 n LEU 88 Ca 0.03 -0.01 -0.14 0.00 -0.03 0.00 0.00 56.01 55.86 3df6 n LEU 88 Cb 0.50 0.29 -0.07 0.00 -2.33 0.00 0.00 43.42 41.81 3df6 n LEU 88 CO 0.48 0.48 0.18 -0.94 -1.33 0.00 0.00 177.39 176.27 3df6 s SER 89 N -5.26 -0.34 -0.05 -1.43 1.04 -1.13 -0.81 113.70 105.72 3df6 s SER 89 Ca -0.11 0.15 0.02 0.00 0.48 0.00 0.00 55.95 56.49 3df6 s SER 89 Cb 0.05 0.43 0.01 0.00 0.10 0.00 0.00 66.02 66.61 3df6 s SER 89 CO 0.69 -0.62 -0.09 -0.63 0.98 0.00 0.00 173.24 173.58 3df6 s ILE 90 N -2.03 0.82 -0.03 -1.02 1.01 -1.26 -1.29 121.20 117.40 3df6 s ILE 90 Ca -0.08 -0.32 0.01 0.00 0.00 0.00 0.00 60.65 60.26 3df6 s ILE 90 Cb -0.02 -0.77 0.02 0.00 0.01 0.00 0.00 42.46 41.70 3df6 s ILE 90 CO 0.01 0.28 -0.02 -0.54 0.00 0.00 0.00 174.94 174.67 3df6 s LYS 91 N 0.63 0.51 -0.16 2.79 1.02 0.11 -4.29 119.74 120.35 3df6 s LYS 91 Ca -0.11 -0.02 -0.01 0.00 0.02 0.00 0.00 55.97 55.85 3df6 s LYS 91 Cb -0.14 -0.60 -0.01 0.00 -0.52 0.00 0.00 37.83 36.57 3df6 s LYS 91 CO 0.02 -0.09 -0.12 0.20 -0.92 0.00 0.00 175.35 174.44 3df6 s GLY 92 N 0.84 1.53 0.17 -3.33 0.00 -0.12 0.13 107.32 106.55 3df6 s GLY 92 Ca -0.10 -1.03 0.05 0.00 0.00 0.00 0.00 44.72 43.64 3df6 s GLY 92 CO -0.01 0.07 -0.10 -1.34 0.00 0.00 0.00 173.10 171.72 3df6 s VAL 93 N 0.85 1.29 -0.13 1.40 -7.23 0.08 -1.70 120.40 114.97 3df6 s VAL 93 Ca -0.04 -2.09 -0.07 0.00 -1.81 0.00 0.00 61.98 57.97 3df6 s VAL 93 Cb -0.15 -1.94 -0.04 0.00 0.56 0.00 0.00 36.38 34.81 3df6 s VAL 93 CO 0.00 -0.68 0.13 0.20 -0.31 0.00 0.00 175.10 174.44 3df6 s ASN 94 N -3.22 6.28 0.09 4.85 -0.87 -1.26 -0.96 114.94 119.85 3df6 s ASN 94 Ca 0.19 0.42 0.02 0.00 -1.57 0.00 0.00 52.86 51.92 3df6 s ASN 94 Cb 0.02 -2.03 -0.04 0.00 -0.02 0.00 0.00 41.25 39.18 3df6 s ASN 94 CO 0.03 0.38 -0.08 -0.62 -2.57 0.00 0.00 177.10 174.24 3df6 s ASP 95 N -0.85 1.18 0.05 -1.22 -1.08 -1.26 -4.95 116.67 108.54 3df6 s ASP 95 Ca 0.14 -0.84 0.04 0.00 -0.52 0.00 0.00 52.55 51.37 3df6 s ASP 95 Cb -0.12 0.05 -0.03 0.00 -1.46 0.00 0.00 42.92 41.37 3df6 s ASP 95 CO 0.03 -0.34 -0.11 0.26 0.52 0.00 0.00 175.17 175.53 3df6 s TRP 96 N -2.71 0.94 0.03 -5.34 0.51 -1.26 -4.47 118.94 106.64 3df6 s TRP 96 Ca 0.05 -0.46 -0.25 0.00 -2.12 0.00 0.00 56.10 53.32 3df6 s TRP 96 Cb -0.01 -0.55 -0.17 0.00 -0.81 0.00 0.00 33.47 31.93 3df6 s TRP 96 CO -0.02 -0.01 1.43 0.28 -0.51 0.00 0.00 176.95 178.12 3df6 h VAL 97 N 4.43 0.98 -3.53 4.03 2.07 -0.82 -3.45 116.25 119.95 3df6 h VAL 97 Ca -0.38 -0.54 -0.52 0.00 0.82 0.00 0.00 66.70 66.08 3df6 h VAL 97 Cb 1.20 1.31 -0.03 0.00 -1.52 0.00 0.00 31.29 32.25 3df6 h VAL 97 CO 0.41 0.13 -0.02 -0.13 0.02 0.00 0.00 177.57 177.97 3df6 s ARG 98 N -5.10 3.92 0.00 1.57 0.52 -1.26 -5.16 118.95 113.44 3df6 s ARG 98 Ca -0.15 0.47 0.12 0.00 -0.52 0.00 0.00 55.73 55.66 3df6 s ARG 98 Cb 0.03 -2.62 0.72 0.00 0.52 0.00 0.00 34.95 33.61 3df6 s ARG 98 CO 0.63 0.28 1.15 0.39 0.02 0.00 0.00 175.30 177.77