#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3df6 h ASP 2 N 0.00 0.30 -0.00 1.61 3.32 -2.05 -1.93 116.42 117.67 3df6 h ASP 2 Ca 0.00 -0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.04 3df6 h ASP 2 Cb 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 39.33 39.48 3df6 h ASP 2 CO 0.00 0.21 -0.04 0.74 -1.72 0.00 0.00 179.24 178.43 3df6 h THR 3 N 0.35 1.61 -0.98 0.35 2.02 -2.04 0.02 112.91 114.23 3df6 h THR 3 Ca 0.13 -1.84 0.03 0.00 0.77 0.00 0.00 66.41 65.50 3df6 h THR 3 Cb 0.09 2.84 -0.05 0.00 -1.74 0.00 0.00 68.15 69.29 3df6 h THR 3 CO -0.03 0.48 0.64 -0.74 0.37 0.00 0.00 175.52 176.24 3df6 h HIS 4 N -0.73 1.21 -0.71 3.16 -0.00 -1.98 0.11 115.15 116.21 3df6 h HIS 4 Ca -0.00 0.03 0.00 0.00 -0.00 0.00 0.00 60.37 60.40 3df6 h HIS 4 Cb 0.81 -0.40 -0.03 0.00 -0.00 0.00 0.00 27.41 27.78 3df6 h HIS 4 CO 0.20 0.71 0.45 0.93 -0.00 0.00 0.00 177.93 180.21 3df6 h GLU 5 N 1.26 0.95 -0.36 5.26 4.39 -1.35 -0.54 114.58 124.19 3df6 h GLU 5 Ca 0.38 -0.07 0.02 0.00 0.34 0.00 0.00 59.36 60.03 3df6 h GLU 5 Cb -0.04 -0.21 -0.03 0.00 -0.10 0.00 0.00 28.75 28.38 3df6 h GLU 5 CO -0.11 0.65 0.20 0.35 -1.16 0.00 0.00 179.01 178.94 3df6 h PHE 6 N 0.96 0.38 -0.36 4.33 3.57 -0.36 -1.43 116.94 124.02 3df6 h PHE 6 Ca 0.26 0.01 -0.10 0.00 3.53 0.00 0.00 57.97 61.67 3df6 h PHE 6 Cb -0.07 -0.12 -0.02 0.00 2.79 0.00 0.00 35.95 38.54 3df6 h PHE 6 CO -0.02 0.22 -0.19 0.45 -2.23 0.00 0.00 178.31 176.54 3df6 h HIS 7 N 0.41 0.77 -0.57 0.41 3.86 -0.65 -1.68 115.15 117.70 3df6 h HIS 7 Ca 0.14 -0.16 -0.03 0.00 -1.16 0.00 0.00 60.37 59.17 3df6 h HIS 7 Cb 0.02 -0.19 -0.03 0.00 1.06 0.00 0.00 27.41 28.27 3df6 h HIS 7 CO -0.08 0.83 0.24 0.87 0.86 0.00 0.00 177.93 180.65 3df6 h LYS 8 N 0.61 0.84 -0.81 2.45 1.57 -0.91 -1.77 116.57 118.56 3df6 h LYS 8 Ca 0.09 -0.14 0.09 0.00 -1.87 0.00 0.00 60.65 58.82 3df6 h LYS 8 Cb 0.66 -0.14 -0.07 0.00 0.08 0.00 0.00 32.23 32.76 3df6 h LYS 8 CO 0.05 0.72 0.46 1.25 -0.57 0.00 0.00 179.45 181.35 3df6 h LEU 9 N 0.78 0.66 -0.58 2.94 6.46 -0.84 -1.05 115.31 123.68 3df6 h LEU 9 Ca 0.19 0.04 -0.01 0.00 -0.12 0.00 0.00 57.88 57.99 3df6 h LEU 9 Cb 0.17 -0.08 -0.03 0.00 -0.73 0.00 0.00 40.66 39.99 3df6 h LEU 9 CO -0.02 0.39 0.34 -0.07 -0.62 0.00 0.00 178.44 178.46 3df6 h LEU 10 N 0.79 0.71 -0.57 2.25 3.38 -0.78 0.11 115.31 121.20 3df6 h LEU 10 Ca 0.38 -0.07 -0.02 0.00 0.09 0.00 0.00 57.88 58.27 3df6 h LEU 10 Cb 0.33 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 40.87 3df6 h LEU 10 CO -0.24 0.58 0.29 0.40 0.09 0.00 0.00 178.44 179.56 3df6 h ILE 11 N 0.79 1.20 -0.51 1.22 2.04 -1.07 -2.49 117.51 118.68 3df6 h ILE 11 Ca 0.21 -0.53 -0.06 0.00 1.00 0.00 0.00 64.86 65.48 3df6 h ILE 11 Cb 0.01 0.50 -0.02 0.00 -0.74 0.00 0.00 36.82 36.56 3df6 h ILE 11 CO -0.04 0.22 0.09 0.11 0.00 0.00 0.00 178.15 178.53 3df6 h LYS 12 N 0.77 0.80 -0.21 2.37 1.57 -0.77 -0.89 116.57 120.22 3df6 h LYS 12 Ca 0.20 -0.18 0.03 0.00 -1.87 0.00 0.00 60.65 58.83 3df6 h LYS 12 Cb 0.08 -0.11 -0.03 0.00 0.08 0.00 0.00 32.23 32.25 3df6 h LYS 12 CO -0.03 0.75 0.03 0.28 -0.57 0.00 0.00 179.45 179.91 3df6 h VAL 13 N 0.77 0.89 -0.73 0.50 2.07 -0.54 -0.06 116.25 119.14 3df6 h VAL 13 Ca 0.16 -0.04 -0.02 0.00 0.82 0.00 0.00 66.70 67.62 3df6 h VAL 13 Cb 0.34 0.78 -0.03 0.00 -1.52 0.00 0.00 31.29 30.85 3df6 h VAL 13 CO 0.01 0.02 0.36 0.58 0.02 0.00 0.00 177.57 178.55 3df6 h VAL 14 N 0.10 1.24 -0.51 2.57 2.07 -1.12 -0.13 116.25 120.47 3df6 h VAL 14 Ca 0.10 -0.65 0.06 0.00 0.82 0.00 0.00 66.70 67.03 3df6 h VAL 14 Cb 0.10 0.32 -0.05 0.00 -1.52 0.00 0.00 31.29 30.13 3df6 h VAL 14 CO -0.14 0.27 0.21 0.44 0.02 0.00 0.00 177.57 178.38 3df6 h ASP 15 N 1.02 0.25 -0.25 0.57 3.32 -0.87 0.84 116.42 121.30 3df6 h ASP 15 Ca 0.25 0.05 -0.10 0.00 0.02 0.00 0.00 57.03 57.25 3df6 h ASP 15 Cb 0.10 0.01 -0.02 0.00 0.22 0.00 0.00 39.33 39.65 3df6 h ASP 15 CO -0.03 0.18 -0.17 -0.07 -1.72 0.00 0.00 179.24 177.42 3df6 h LEU 16 N 0.41 0.69 -0.38 1.55 3.38 -0.56 -1.20 115.31 119.20 3df6 h LEU 16 Ca 0.24 -0.22 -0.01 0.00 0.09 0.00 0.00 57.88 57.97 3df6 h LEU 16 Cb 0.22 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 40.77 3df6 h LEU 16 CO -0.22 0.87 0.18 0.15 0.09 0.00 0.00 178.44 179.51 3df6 h PHE 17 N 0.62 0.56 -0.36 1.13 3.57 -0.68 0.26 116.94 122.03 3df6 h PHE 17 Ca 0.10 -0.03 -0.06 0.00 3.53 0.00 0.00 57.97 61.51 3df6 h PHE 17 Cb 0.64 -0.17 -0.02 0.00 2.79 0.00 0.00 35.95 39.19 3df6 h PHE 17 CO 0.03 0.47 -0.02 -0.07 -2.23 0.00 0.00 178.31 176.49 3df6 h LEU 18 N 0.48 0.53 -0.61 0.59 3.38 -0.37 -0.51 115.31 118.81 3df6 h LEU 18 Ca 0.13 -0.11 0.00 0.00 0.09 0.00 0.00 57.88 57.99 3df6 h LEU 18 Cb 0.12 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 40.73 3df6 h LEU 18 CO -0.02 0.62 0.00 -0.62 0.09 0.00 0.00 178.44 178.51 3df6 n GLU 19 N -4.26 0.16 -1.83 1.13 1.02 -0.50 -4.92 120.64 111.45 3df6 n GLU 19 Ca 0.02 0.40 -0.14 0.00 -0.02 0.00 0.00 57.16 57.42 3df6 n GLU 19 Cb 0.27 -1.82 -0.03 0.00 -0.02 0.00 0.00 31.44 29.84 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 -2.12 -4.42 0.01 1.62 2.03 -0.20 -4.89 116.55 108.58 3df6 n ASP 20 Ca 0.02 0.16 -0.18 0.00 0.52 0.00 0.00 54.79 55.31 3df6 n ASP 20 Cb 0.21 -3.36 -0.12 0.00 -0.72 0.00 0.00 41.12 37.14 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 0.00 0.39 -5.49 -0.67 3.08 -1.21 -3.39 114.38 107.09 3df6 h ARG 21 Ca -0.30 -0.46 -0.62 0.00 0.07 0.00 0.00 59.98 58.67 3df6 h ARG 21 Cb 1.06 0.14 -0.12 0.00 0.08 0.00 0.00 29.97 31.13 3df6 h ARG 21 CO 0.39 1.13 0.14 0.42 -1.07 0.00 0.00 179.97 180.99 3df6 s ILE 22 N -3.05 4.94 -0.05 2.04 1.01 -0.71 -4.95 121.20 120.44 3df6 s ILE 22 Ca -0.13 0.83 -0.26 0.00 0.00 0.00 0.00 60.65 61.09 3df6 s ILE 22 Cb 0.03 -4.00 -0.22 0.00 0.01 0.00 0.00 42.46 38.29 3df6 s ILE 22 CO 0.82 -0.14 1.12 0.11 0.00 0.00 0.00 174.94 176.85 3df6 h LYS 23 N 8.20 0.07 -3.62 2.79 1.79 -1.87 -3.35 116.57 120.58 3df6 h LYS 23 Ca -0.27 -0.05 -0.07 0.00 -2.18 0.00 0.00 60.65 58.08 3df6 h LYS 23 Cb 1.12 0.01 -0.13 0.00 -1.58 0.00 0.00 32.23 31.64 3df6 h LYS 23 CO 0.80 0.70 -0.23 -1.21 -1.08 0.00 0.00 179.45 178.43 3df6 s GLU 24 N -3.61 0.96 0.11 3.15 2.02 -1.26 -4.50 118.70 115.56 3df6 s GLU 24 Ca -0.16 -0.85 -0.25 0.00 0.02 0.00 0.00 54.97 53.72 3df6 s GLU 24 Cb 0.01 0.40 0.08 0.00 0.10 0.00 0.00 34.13 34.72 3df6 s GLU 24 CO 0.70 -0.34 0.76 -0.59 0.02 0.00 0.00 175.26 175.81 3df6 s PHE 25 N -3.84 -0.39 0.20 1.61 -0.12 -0.65 -4.97 117.98 109.82 3df6 s PHE 25 Ca 0.04 0.17 0.03 0.00 -0.05 0.00 0.00 56.93 57.13 3df6 s PHE 25 Cb 0.03 0.57 -0.01 0.00 -0.63 0.00 0.00 43.02 42.99 3df6 s PHE 25 CO -0.11 -0.76 0.19 0.39 -0.05 0.00 0.00 175.22 174.88 3df6 n GLU 26 N -0.34 0.28 -3.92 1.99 1.02 -1.26 0.09 120.64 118.50 3df6 n GLU 26 Ca -0.11 -1.87 -0.15 0.00 -0.02 0.00 0.00 57.16 55.00 3df6 n GLU 26 Cb 0.63 1.59 -0.15 0.00 -0.02 0.00 0.00 31.44 33.48 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 -2.72 0.17 0.13 3.49 2.20 -1.26 -4.99 119.74 116.75 3df6 s LYS 28 Ca 0.22 0.04 -0.13 0.00 -0.36 0.00 0.00 55.97 55.74 3df6 s LYS 28 Cb 0.01 -0.29 0.01 0.00 -1.51 0.00 0.00 37.83 36.06 3df6 s LYS 28 CO 0.15 -0.07 0.32 -0.51 -0.36 0.00 0.00 175.35 174.89 3df6 s LEU 29 N 0.57 0.80 -0.44 5.43 1.43 0.51 -4.96 118.68 122.02 3df6 s LEU 29 Ca -0.05 -0.54 0.05 0.00 -1.03 0.00 0.00 54.13 52.55 3df6 s LEU 29 Cb -0.08 1.50 0.17 0.00 0.03 0.00 0.00 46.19 47.81 3df6 s LEU 29 CO -0.01 -0.84 0.46 0.21 0.23 0.00 0.00 176.35 176.39 3df6 s ASN 30 N -2.86 0.56 -0.05 2.29 3.84 -1.18 -3.48 114.94 114.06 3df6 s ASN 30 Ca 0.07 -2.49 -0.09 0.00 0.21 0.00 0.00 52.86 50.56 3df6 s ASN 30 Cb 0.03 0.37 0.02 0.00 -0.55 0.00 0.00 41.25 41.12 3df6 s ASN 30 CO -0.09 -0.15 0.22 0.28 -2.79 0.00 0.00 177.10 174.58 3df6 s THR 31 N 0.48 0.03 -0.33 -5.21 -1.32 -1.04 -4.98 115.64 103.27 3df6 s THR 31 Ca 0.30 -0.27 -0.09 0.00 -1.21 0.00 0.00 61.69 60.43 3df6 s THR 31 Cb -0.00 -0.41 0.02 0.00 -1.51 0.00 0.00 72.50 70.60 3df6 s THR 31 CO -0.13 -0.15 0.14 -0.89 -2.21 0.00 0.00 174.62 171.38 3df6 s THR 32 N -0.53 4.24 0.17 5.08 2.01 -1.26 -0.30 115.64 125.05 3df6 s THR 32 Ca -0.06 -0.79 -0.09 0.00 0.31 0.00 0.00 61.69 61.06 3df6 s THR 32 Cb -0.04 -3.28 -0.06 0.00 0.01 0.00 0.00 72.50 69.12 3df6 s THR 32 CO 0.01 -0.08 0.48 -0.76 -0.69 0.00 0.00 174.62 173.58 3df6 s LEU 33 N 1.52 4.25 0.85 4.42 1.43 0.25 -4.87 118.68 126.52 3df6 s LEU 33 Ca 0.02 0.83 -0.12 0.00 -1.03 0.00 0.00 54.13 53.83 3df6 s LEU 33 Cb -0.18 -3.40 0.10 0.00 0.03 0.00 0.00 46.19 42.74 3df6 s LEU 33 CO 0.05 0.03 1.18 1.51 0.23 0.00 0.00 176.35 179.34 3df6 s ASP 34 N -2.18 4.14 0.18 2.29 1.47 -1.26 -0.99 116.67 120.32 3df6 s ASP 34 Ca 0.42 0.80 -0.13 0.00 1.18 0.00 0.00 52.55 54.81 3df6 s ASP 34 Cb -0.12 -1.28 0.13 0.00 -0.34 0.00 0.00 42.92 41.30 3df6 s ASP 34 CO 0.21 -2.14 1.79 -0.08 0.68 0.00 0.00 175.17 175.64 3df6 h GLU 35 N -1.22 0.51 -0.55 2.11 4.81 -1.78 -1.55 114.58 116.91 3df6 h GLU 35 Ca -0.47 -0.03 0.06 0.00 -0.13 0.00 0.00 59.36 58.79 3df6 h GLU 35 Cb 1.33 -0.12 -0.05 0.00 0.63 0.00 0.00 28.75 30.54 3df6 h GLU 35 CO 0.63 0.34 0.25 1.25 -0.73 0.00 0.00 179.01 180.75 3df6 h LEU 36 N 0.53 0.33 -0.52 1.64 5.85 -1.94 -0.01 115.31 121.19 3df6 h LEU 36 Ca 0.22 0.05 -0.04 0.00 0.84 0.00 0.00 57.88 58.95 3df6 h LEU 36 Cb 0.11 -0.01 -0.02 0.00 0.37 0.00 0.00 40.66 41.11 3df6 h LEU 36 CO -0.14 0.22 0.17 -0.33 -0.34 0.00 0.00 178.44 178.02 3df6 h GLU 37 N 0.48 0.80 -0.45 1.25 3.07 -1.84 0.44 114.58 118.33 3df6 h GLU 37 Ca 0.26 -0.17 -0.01 0.00 -0.50 0.00 0.00 59.36 58.94 3df6 h GLU 37 Cb 0.22 -0.12 -0.02 0.00 -0.84 0.00 0.00 28.75 27.99 3df6 h GLU 37 CO -0.21 0.73 0.24 0.35 -1.40 0.00 0.00 179.01 178.73 3df6 h PHE 38 N 0.71 0.63 -0.65 4.33 3.57 -0.99 0.50 116.94 125.04 3df6 h PHE 38 Ca 0.17 -0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.65 3df6 h PHE 38 Cb 0.26 -0.20 -0.03 0.00 2.79 0.00 0.00 35.95 38.77 3df6 h PHE 38 CO 0.01 0.48 0.41 0.93 -2.23 0.00 0.00 178.31 177.91 3df6 h GLU 39 N 0.59 0.86 -0.51 1.11 5.08 -0.82 -2.39 114.58 118.50 3df6 h GLU 39 Ca 0.16 -0.06 -0.04 0.00 -1.00 0.00 0.00 59.36 58.42 3df6 h GLU 39 Cb 0.06 -0.19 -0.02 0.00 0.50 0.00 0.00 28.75 29.10 3df6 h GLU 39 CO -0.02 0.59 0.16 0.93 -1.00 0.00 0.00 179.01 179.67 3df6 h GLU 40 N 0.88 0.75 -0.55 2.33 4.39 -0.62 -0.51 114.58 121.25 3df6 h GLU 40 Ca 0.23 -0.13 -0.02 0.00 0.34 0.00 0.00 59.36 59.79 3df6 h GLU 40 Cb -0.07 -0.13 -0.03 0.00 -0.10 0.00 0.00 28.75 28.43 3df6 h GLU 40 CO -0.05 0.66 0.28 1.25 -1.16 0.00 0.00 179.01 179.99 3df6 h LEU 41 N 0.74 0.71 0.00 1.33 5.85 -0.46 -3.30 115.31 120.17 3df6 h LEU 41 Ca 0.17 -0.12 -0.28 0.00 0.84 0.00 0.00 57.88 58.50 3df6 h LEU 41 Cb 0.22 -0.18 -0.05 0.00 0.37 0.00 0.00 40.66 41.02 3df6 h LEU 41 CO -0.01 0.63 -1.75 -0.38 -0.34 0.00 0.00 178.44 176.59 3df6 n ILE 42 N -4.58 1.50 -2.46 4.05 5.41 -0.94 -4.89 119.36 117.44 3df6 n ILE 42 Ca 0.03 -0.78 0.00 0.00 1.00 0.00 0.00 62.75 63.00 3df6 n ILE 42 Cb 0.11 -0.91 0.00 0.00 -0.71 0.00 0.00 39.64 38.13 3df6 n ILE 42 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 3df6 n GLY 43 N 1.55 1.69 2.55 7.39 0.00 -0.22 -4.17 105.19 113.98 3df6 n GLY 43 Ca -0.18 -0.56 -0.27 0.00 0.00 0.00 0.00 46.02 45.01 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 12.93 1.98 -1.82 1.61 5.02 -1.26 -4.96 118.16 131.65 3df6 n LYS 44 Ca 0.00 -4.38 -0.33 0.00 -2.02 0.00 0.00 58.31 51.58 3df6 n LYS 44 Cb 0.00 -2.13 0.04 0.00 -0.02 0.00 0.00 35.03 32.92 3df6 n LYS 44 CO 0.00 0.00 0.00 -1.25 -0.52 0.00 0.00 177.40 175.63 3df6 s PRO 45 N -1.87 2.89 0.31 1.97 0.04 -1.26 -4.93 135.00 132.14 3df6 s PRO 45 Ca 0.34 1.40 0.16 0.00 0.04 0.00 0.00 61.00 62.94 3df6 s PRO 45 Cb 0.08 -1.96 0.31 0.00 0.04 0.00 0.00 34.50 32.97 3df6 s PRO 45 CO -0.08 -1.18 1.55 -0.44 0.04 0.00 0.00 177.00 176.89 3df6 h ASP 46 N 0.17 0.00 -5.08 6.66 3.32 -1.00 -3.46 116.42 117.03 3df6 h ASP 46 Ca -0.47 0.00 -0.06 0.00 0.02 0.00 0.00 57.03 56.52 3df6 h ASP 46 Cb 1.25 0.00 -0.14 0.00 0.22 0.00 0.00 39.33 40.66 3df6 h ASP 46 CO 0.55 0.49 -0.12 -0.94 -1.72 0.00 0.00 179.24 177.50 3df6 s SER 47 N -6.47 -0.20 0.04 6.45 1.04 -1.08 -5.00 113.70 108.48 3df6 s SER 47 Ca 0.02 -0.31 -0.10 0.00 0.48 0.00 0.00 55.95 56.04 3df6 s SER 47 Cb 0.09 0.45 0.01 0.00 0.10 0.00 0.00 66.02 66.66 3df6 s SER 47 CO 0.73 -0.80 0.21 -0.94 0.98 0.00 0.00 173.24 173.41 3df6 s SER 48 N -2.68 0.01 -0.00 7.02 1.04 -1.26 -0.96 113.70 116.86 3df6 s SER 48 Ca 0.02 -0.33 -0.06 0.00 0.48 0.00 0.00 55.95 56.07 3df6 s SER 48 Cb 0.02 0.29 -0.00 0.00 0.10 0.00 0.00 66.02 66.43 3df6 s SER 48 CO -0.10 -0.55 0.11 0.54 0.98 0.00 0.00 173.24 174.21 3df6 s ASN 49 N -2.02 0.03 -0.08 7.02 2.20 -0.36 -4.99 114.94 116.74 3df6 s ASN 49 Ca -0.06 -0.17 0.01 0.00 -0.94 0.00 0.00 52.86 51.69 3df6 s ASN 49 Cb -0.01 0.20 0.02 0.00 -2.00 0.00 0.00 41.25 39.46 3df6 s ASN 49 CO -0.03 -0.30 -0.08 -0.55 -2.94 0.00 0.00 177.10 173.20 3df6 s SER 50 N -1.14 1.80 -0.08 3.54 0.15 -1.26 -0.67 113.70 116.04 3df6 s SER 50 Ca -0.12 -0.25 0.05 0.00 0.70 0.00 0.00 55.95 56.33 3df6 s SER 50 Cb -0.07 -0.73 -0.01 0.00 -1.71 0.00 0.00 66.02 63.51 3df6 s SER 50 CO 0.01 -0.07 -0.24 0.00 1.20 0.00 0.00 173.24 174.14 3df6 s ALA 51 N 1.29 2.13 -0.18 5.45 0.00 -0.33 -4.99 121.76 125.14 3df6 s ALA 51 Ca -0.04 -0.99 -0.08 0.00 0.00 0.00 0.00 51.96 50.85 3df6 s ALA 51 Cb -0.14 -0.73 -0.04 0.00 0.00 0.00 0.00 23.12 22.21 3df6 s ALA 51 CO -0.03 0.35 0.08 -2.00 0.00 0.00 0.00 175.76 174.16 3df6 s GLU 52 N 0.08 3.95 -0.07 0.00 2.12 -1.26 -0.25 118.70 123.27 3df6 s GLU 52 Ca -0.11 -0.31 -0.03 0.00 0.36 0.00 0.00 54.97 54.88 3df6 s GLU 52 Cb -0.16 -3.23 0.04 0.00 0.26 0.00 0.00 34.13 31.04 3df6 s GLU 52 CO 0.06 0.32 0.14 1.21 -0.54 0.00 0.00 175.26 176.46 3df6 s ASN 53 N 0.24 0.57 -1.45 -1.70 2.47 0.57 -4.93 114.94 110.71 3df6 s ASN 53 Ca 0.05 0.29 -0.11 0.00 0.42 0.00 0.00 52.86 53.52 3df6 s ASN 53 Cb -0.12 0.21 0.05 0.00 -1.45 0.00 0.00 41.25 39.94 3df6 s ASN 53 CO -0.00 -0.22 1.00 0.59 -3.72 0.00 0.00 177.10 174.75 3df6 n ASN 54 N 5.04 -4.63 0.00 -4.21 4.13 -1.26 -1.49 115.26 112.83 3df6 n ASN 54 Ca -0.10 -0.72 0.00 0.00 1.68 0.00 0.00 54.58 55.44 3df6 n ASN 54 Cb 0.50 -4.22 0.00 0.00 -1.54 0.00 0.00 39.78 34.52 3df6 n ASN 54 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 3df6 n GLY 55 N -1.74 0.66 3.22 7.41 0.00 -1.26 -5.02 105.19 108.47 3df6 n GLY 55 Ca -0.02 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.71 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 -2.68 1.82 -0.14 -0.61 1.01 -0.55 -4.64 121.20 115.41 3df6 s ILE 56 Ca 0.00 -0.94 -0.11 0.00 0.00 0.00 0.00 60.65 59.60 3df6 s ILE 56 Cb 0.00 -1.55 -0.05 0.00 0.01 0.00 0.00 42.46 40.88 3df6 s ILE 56 CO 0.00 0.51 0.21 -0.36 0.00 0.00 0.00 174.94 175.31 3df6 s PHE 57 N -0.15 3.53 -0.22 3.97 0.08 0.40 -0.32 117.98 125.27 3df6 s PHE 57 Ca -0.02 0.56 -0.01 0.00 0.12 0.00 0.00 56.93 57.58 3df6 s PHE 57 Cb -0.12 -2.15 0.02 0.00 -0.57 0.00 0.00 43.02 40.20 3df6 s PHE 57 CO 0.03 0.47 -0.11 0.42 -0.10 0.00 0.00 175.22 175.93 3df6 s ILE 58 N -0.27 2.60 -0.03 0.64 1.01 0.65 -0.76 121.20 125.05 3df6 s ILE 58 Ca 0.15 -0.98 -0.00 0.00 0.00 0.00 0.00 60.65 59.81 3df6 s ILE 58 Cb -0.13 -2.25 -0.04 0.00 0.01 0.00 0.00 42.46 40.06 3df6 s ILE 58 CO 0.04 0.32 0.03 -1.81 0.00 0.00 0.00 174.94 173.51 3df6 s ASP 59 N 1.31 5.34 -0.19 3.58 1.11 -0.55 -1.18 116.67 126.08 3df6 s ASP 59 Ca 0.02 0.10 -0.01 0.00 0.18 0.00 0.00 52.55 52.84 3df6 s ASP 59 Cb -0.15 -1.48 0.01 0.00 1.07 0.00 0.00 42.92 42.37 3df6 s ASP 59 CO -0.07 0.32 -0.15 -0.70 1.18 0.00 0.00 175.17 175.75 3df6 s GLU 60 N -1.36 3.12 -0.13 8.23 2.12 0.15 -1.17 118.70 129.66 3df6 s GLU 60 Ca 0.18 -0.76 -0.01 0.00 0.36 0.00 0.00 54.97 54.74 3df6 s GLU 60 Cb -0.12 -2.72 -0.02 0.00 0.26 0.00 0.00 34.13 31.53 3df6 s GLU 60 CO 0.08 -0.21 -0.09 0.71 -0.54 0.00 0.00 175.26 175.22 3df6 s TYR 61 N 1.36 2.90 -0.05 5.30 2.02 0.79 -1.23 117.35 128.44 3df6 s TYR 61 Ca 0.05 -0.44 0.03 0.00 -0.37 0.00 0.00 57.07 56.35 3df6 s TYR 61 Cb -0.13 -1.87 -0.03 0.00 -0.40 0.00 0.00 41.96 39.53 3df6 s TYR 61 CO -0.10 -0.09 -0.14 -1.12 -1.57 0.00 0.00 175.55 172.53 3df6 s SER 62 N 0.23 4.03 -0.07 2.29 0.01 -0.14 -0.40 113.70 119.65 3df6 s SER 62 Ca -0.06 -0.20 0.01 0.00 1.31 0.00 0.00 55.95 57.01 3df6 s SER 62 Cb -0.15 -0.88 0.02 0.00 0.21 0.00 0.00 66.02 65.22 3df6 s SER 62 CO 0.04 0.34 -0.08 -0.31 0.41 0.00 0.00 173.24 173.64 3df6 s TYR 63 N -0.69 1.24 -0.10 2.43 2.02 0.56 -0.25 117.35 122.57 3df6 s TYR 63 Ca 0.11 -0.49 -0.29 0.00 -0.37 0.00 0.00 57.07 56.02 3df6 s TYR 63 Cb -0.11 -1.00 -0.04 0.00 -0.40 0.00 0.00 41.96 40.41 3df6 s TYR 63 CO 0.01 -0.33 1.59 -0.51 -1.57 0.00 0.00 175.55 174.74 3df6 s ASP 64 N 1.10 6.66 -0.26 2.29 1.01 -1.26 -0.86 116.67 125.35 3df6 s ASP 64 Ca -0.07 2.05 -0.16 0.00 0.71 0.00 0.00 52.55 55.08 3df6 s ASP 64 Cb -0.14 -2.53 -0.14 0.00 1.01 0.00 0.00 42.92 41.12 3df6 s ASP 64 CO -0.01 -0.96 -0.21 0.00 0.21 0.00 0.00 175.17 174.21 3df6 n ALA 65 N 7.28 1.08 -3.49 5.23 0.00 -0.17 -4.90 120.51 125.54 3df6 n ALA 65 Ca 0.17 -0.94 -0.03 0.00 0.00 0.00 0.00 53.44 52.64 3df6 n ALA 65 Cb 0.43 -0.05 0.01 0.00 0.00 0.00 0.00 19.45 19.84 3df6 n ALA 65 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 3df6 n SER 66 N -4.30 -1.14 -0.08 0.00 7.64 -1.02 -4.97 113.62 109.75 3df6 n SER 66 Ca -0.48 -1.96 -0.09 0.00 1.01 0.00 0.00 58.87 57.34 3df6 n SER 66 Cb 0.83 1.95 -0.03 0.00 -1.01 0.00 0.00 64.21 65.95 3df6 n SER 66 CO 0.00 0.00 0.00 1.05 -3.01 0.00 0.00 175.04 173.08 3df6 h GLU 67 N 0.00 -0.32 -0.24 1.43 4.11 -1.99 -2.89 114.58 114.70 3df6 h GLU 67 Ca -0.18 0.02 0.00 0.00 0.07 0.00 0.00 59.36 59.27 3df6 h GLU 67 Cb 0.70 0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.02 3df6 h GLU 67 CO 0.23 -0.21 0.00 0.09 0.07 0.00 0.00 179.01 179.19 3df6 n ASN 68 N -5.42 2.59 -4.39 3.06 5.03 -1.26 -4.34 115.26 110.54 3df6 n ASN 68 Ca -0.01 -1.84 -0.18 0.00 0.87 0.00 0.00 54.58 53.43 3df6 n ASN 68 Cb 0.34 -0.16 0.07 0.00 -1.02 0.00 0.00 39.78 39.02 3df6 n ASN 68 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 3df6 n ALA 69 N 0.50 0.73 -3.09 5.41 0.00 -1.09 -0.20 120.51 122.77 3df6 n ALA 69 Ca 0.10 -1.75 -0.12 0.00 0.00 0.00 0.00 53.44 51.66 3df6 n ALA 69 Cb 0.37 0.41 -0.13 0.00 0.00 0.00 0.00 19.45 20.10 3df6 n ALA 69 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 3df6 s LYS 71 N -4.41 0.15 -0.08 0.00 -0.14 -0.04 -1.00 119.74 114.21 3df6 s LYS 71 Ca 0.54 0.20 0.04 0.00 -1.36 0.00 0.00 55.97 55.39 3df6 s LYS 71 Cb -0.04 0.05 0.00 0.00 -1.68 0.00 0.00 37.83 36.16 3df6 s LYS 71 CO 0.35 -0.03 -0.21 0.15 -0.76 0.00 0.00 175.35 174.84 3df6 s LYS 72 N 0.19 2.59 -0.14 1.68 1.02 -0.00 -0.32 119.74 124.75 3df6 s LYS 72 Ca -0.01 -0.75 0.02 0.00 0.02 0.00 0.00 55.97 55.24 3df6 s LYS 72 Cb -0.02 -2.02 0.01 0.00 -0.52 0.00 0.00 37.83 35.27 3df6 s LYS 72 CO -0.01 0.17 -0.20 -1.17 -0.92 0.00 0.00 175.35 173.23 3df6 s LEU 73 N 0.34 2.25 -0.16 3.17 2.96 0.46 -0.78 118.68 126.93 3df6 s LEU 73 Ca -0.15 -0.55 -0.03 0.00 -0.22 0.00 0.00 54.13 53.17 3df6 s LEU 73 Cb -0.17 -1.49 -0.02 0.00 0.50 0.00 0.00 46.19 45.01 3df6 s LEU 73 CO 0.07 0.08 -0.05 -0.36 -1.32 0.00 0.00 176.35 174.77 3df6 s PHE 74 N 0.80 2.99 -0.12 5.38 0.08 0.87 -0.15 117.98 127.84 3df6 s PHE 74 Ca -0.07 -0.37 0.01 0.00 0.12 0.00 0.00 56.93 56.62 3df6 s PHE 74 Cb -0.15 -1.95 0.02 0.00 -0.57 0.00 0.00 43.02 40.36 3df6 s PHE 74 CO -0.01 -0.08 -0.14 0.08 -0.10 0.00 0.00 175.22 174.97 3df6 s VAL 75 N 0.43 1.46 -0.25 -0.44 1.01 -0.32 -0.80 120.40 121.49 3df6 s VAL 75 Ca -0.04 -0.59 -0.09 0.00 0.00 0.00 0.00 61.98 61.25 3df6 s VAL 75 Cb -0.14 -1.37 -0.04 0.00 0.00 0.00 0.00 36.38 34.83 3df6 s VAL 75 CO 0.03 0.44 0.13 -0.70 0.00 0.00 0.00 175.10 174.99 3df6 s GLU 76 N 1.27 3.88 0.11 2.72 2.12 -0.22 -1.48 118.70 127.10 3df6 s GLU 76 Ca -0.01 -0.37 -0.14 0.00 0.36 0.00 0.00 54.97 54.82 3df6 s GLU 76 Cb -0.14 -3.46 0.02 0.00 0.26 0.00 0.00 34.13 30.82 3df6 s GLU 76 CO -0.06 -0.07 0.34 1.52 -0.54 0.00 0.00 175.26 176.46 3df6 s TYR 77 N 1.36 -0.11 -0.18 5.30 -0.85 0.06 -0.34 117.35 122.59 3df6 s TYR 77 Ca 0.06 -0.23 -0.04 0.00 -0.52 0.00 0.00 57.07 56.34 3df6 s TYR 77 Cb -0.15 0.17 -0.02 0.00 0.38 0.00 0.00 41.96 42.34 3df6 s TYR 77 CO 0.06 -0.65 -0.02 0.08 -1.52 0.00 0.00 175.55 173.50 3df6 s VAL 78 N -3.75 3.92 -0.21 -3.49 1.01 0.05 -0.46 120.40 117.47 3df6 s VAL 78 Ca 0.03 -0.33 -0.29 0.00 0.00 0.00 0.00 61.98 61.38 3df6 s VAL 78 Cb 0.03 -2.75 -0.01 0.00 0.00 0.00 0.00 36.38 33.64 3df6 s VAL 78 CO -0.11 0.45 1.35 -0.13 0.00 0.00 0.00 175.10 176.66 3df6 s ARG 79 N 0.76 4.06 0.21 2.72 0.52 -1.26 -0.83 118.95 125.13 3df6 s ARG 79 Ca -0.00 1.55 0.04 0.00 -0.52 0.00 0.00 55.73 56.80 3df6 s ARG 79 Cb -0.14 -3.86 -0.03 0.00 0.52 0.00 0.00 34.95 31.44 3df6 s ARG 79 CO 0.02 -0.94 0.32 -0.65 0.02 0.00 0.00 175.30 174.06 3df6 s GLN 80 N 3.93 3.38 0.96 3.54 -1.52 0.74 -4.98 119.66 125.70 3df6 s GLN 80 Ca 0.59 -0.74 -0.12 0.00 -1.95 0.00 0.00 55.36 53.14 3df6 s GLN 80 Cb -0.21 -2.88 0.11 0.00 -0.22 0.00 0.00 33.01 29.81 3df6 s GLN 80 CO 0.21 0.46 0.80 -2.30 -0.25 0.00 0.00 175.29 174.20 3df6 n PRO 81 N -1.09 -0.59 -3.39 2.91 -0.02 -1.26 -3.27 135.00 128.29 3df6 n PRO 81 Ca -0.08 -0.12 -0.24 0.00 -2.02 0.00 0.00 63.50 61.04 3df6 n PRO 81 Cb 0.56 -2.13 0.04 0.00 -0.02 0.00 0.00 33.50 31.95 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 -3.22 -5.87 -3.48 -0.52 1.02 -1.26 -3.44 120.64 103.88 3df6 n GLU 82 Ca 0.09 0.79 -0.19 0.00 -0.02 0.00 0.00 57.16 57.83 3df6 n GLU 82 Cb 0.53 -5.71 0.09 0.00 -0.02 0.00 0.00 31.44 26.33 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 -4.65 -2.38 -4.38 -0.32 3.72 -1.22 -4.88 117.46 103.35 3df6 n PHE 83 Ca -0.04 0.96 -0.25 0.00 -0.05 0.00 0.00 57.45 58.07 3df6 n PHE 83 Cb 0.58 -5.08 -0.10 0.00 -0.94 0.00 0.00 39.48 33.94 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 -5.62 1.85 -0.16 -1.08 1.02 -1.20 -2.22 119.74 112.32 3df6 s LYS 84 Ca 0.16 -1.52 -0.04 0.00 0.02 0.00 0.00 55.97 54.60 3df6 s LYS 84 Cb -0.07 -1.96 0.05 0.00 -0.52 0.00 0.00 37.83 35.33 3df6 s LYS 84 CO 0.73 0.38 0.06 0.71 -0.92 0.00 0.00 175.35 176.31 3df6 s TYR 85 N -2.06 0.56 -0.47 3.18 2.02 -0.16 -0.19 117.35 120.23 3df6 s TYR 85 Ca 0.27 -0.48 -0.25 0.00 -0.37 0.00 0.00 57.07 56.24 3df6 s TYR 85 Cb -0.07 -0.82 0.03 0.00 -0.40 0.00 0.00 41.96 40.70 3df6 s TYR 85 CO 0.15 -0.51 0.92 0.99 -1.57 0.00 0.00 175.55 175.52 3df6 s THR 86 N 2.01 4.48 -0.18 -0.71 2.01 -0.01 -0.58 115.64 122.65 3df6 s THR 86 Ca 0.01 0.69 -0.22 0.00 0.31 0.00 0.00 61.69 62.49 3df6 s THR 86 Cb -0.16 -4.44 -0.02 0.00 0.01 0.00 0.00 72.50 67.89 3df6 s THR 86 CO -0.08 -0.85 0.67 -0.69 -0.69 0.00 0.00 174.62 172.98 3df6 s VAL 87 N 3.74 5.00 -0.20 3.82 1.01 0.59 -0.77 120.40 133.60 3df6 s VAL 87 Ca 0.36 1.28 0.13 0.00 0.00 0.00 0.00 61.98 63.75 3df6 s VAL 87 Cb -0.10 -3.98 -0.22 0.00 0.00 0.00 0.00 36.38 32.08 3df6 s VAL 87 CO 0.26 0.11 0.00 0.18 0.00 0.00 0.00 175.10 175.65 3df6 n LEU 88 N 4.97 0.65 -3.50 3.92 4.77 0.54 -2.49 117.00 125.86 3df6 n LEU 88 Ca -0.00 -0.03 -0.14 0.00 -0.03 0.00 0.00 56.01 55.81 3df6 n LEU 88 Cb 0.50 0.18 -0.04 0.00 -2.33 0.00 0.00 43.42 41.73 3df6 n LEU 88 CO 0.45 0.56 0.37 -0.94 -1.33 0.00 0.00 177.39 176.49 3df6 s SER 89 N -5.53 -0.54 0.00 -1.43 1.04 -1.17 -0.36 113.70 105.71 3df6 s SER 89 Ca -0.14 0.21 0.01 0.00 0.48 0.00 0.00 55.95 56.50 3df6 s SER 89 Cb 0.06 0.55 -0.00 0.00 0.10 0.00 0.00 66.02 66.73 3df6 s SER 89 CO 0.72 -0.81 -0.03 -0.63 0.98 0.00 0.00 173.24 173.47 3df6 s ILE 90 N -2.78 0.22 -0.05 -1.02 1.01 -1.26 -1.06 121.20 116.27 3df6 s ILE 90 Ca -0.04 -0.19 -0.04 0.00 0.00 0.00 0.00 60.65 60.39 3df6 s ILE 90 Cb -0.01 -0.21 0.02 0.00 0.01 0.00 0.00 42.46 42.28 3df6 s ILE 90 CO -0.04 0.02 0.12 -0.75 0.00 0.00 0.00 174.94 174.29 3df6 s LYS 91 N -0.19 0.13 -0.13 2.79 2.20 0.02 -4.32 119.74 120.24 3df6 s LYS 91 Ca -0.00 0.22 0.02 0.00 -0.36 0.00 0.00 55.97 55.85 3df6 s LYS 91 Cb -0.02 0.00 0.01 0.00 -1.51 0.00 0.00 37.83 36.32 3df6 s LYS 91 CO -0.00 -0.06 -0.19 0.20 -0.36 0.00 0.00 175.35 174.94 3df6 s GLY 92 N 0.35 1.22 0.14 5.54 0.00 0.11 -0.09 107.32 114.59 3df6 s GLY 92 Ca -0.02 -0.94 0.08 0.00 0.00 0.00 0.00 44.72 43.83 3df6 s GLY 92 CO -0.01 0.08 -0.18 -1.34 0.00 0.00 0.00 173.10 171.64 3df6 s VAL 93 N 0.88 1.66 0.11 1.40 -7.23 0.04 -1.64 120.40 115.62 3df6 s VAL 93 Ca -0.07 -1.76 -0.08 0.00 -1.81 0.00 0.00 61.98 58.25 3df6 s VAL 93 Cb -0.15 -1.68 -0.06 0.00 0.56 0.00 0.00 36.38 35.05 3df6 s VAL 93 CO -0.02 -0.28 0.40 0.20 -0.31 0.00 0.00 175.10 175.10 3df6 s ASN 94 N -2.41 6.59 0.01 4.85 0.01 -1.26 -0.82 114.94 121.90 3df6 s ASN 94 Ca 0.11 0.73 0.01 0.00 -0.71 0.00 0.00 52.86 53.00 3df6 s ASN 94 Cb -0.07 -2.15 -0.01 0.00 0.41 0.00 0.00 41.25 39.43 3df6 s ASN 94 CO 0.05 0.12 -0.03 -0.62 -1.51 0.00 0.00 177.10 175.11 3df6 s ASP 95 N -2.01 0.32 -0.09 -1.22 2.15 -1.26 -4.96 116.67 109.61 3df6 s ASP 95 Ca 0.36 -0.22 -0.17 0.00 0.43 0.00 0.00 52.55 52.95 3df6 s ASP 95 Cb -0.13 0.02 -0.05 0.00 -0.30 0.00 0.00 42.92 42.46 3df6 s ASP 95 CO 0.20 -0.09 0.45 0.86 -0.17 0.00 0.00 175.17 176.42 3df6 s TRP 96 N -0.59 3.57 0.11 -5.34 -0.11 -1.26 -4.41 118.94 110.91 3df6 s TRP 96 Ca -0.05 0.90 0.04 0.00 1.22 0.00 0.00 56.10 58.21 3df6 s TRP 96 Cb -0.04 -2.48 -0.04 0.00 -1.50 0.00 0.00 33.47 29.41 3df6 s TRP 96 CO -0.00 0.29 -0.10 0.14 -4.62 0.00 0.00 176.95 172.66 3df6 s VAL 97 N 0.17 0.99 0.25 5.86 -7.23 0.72 -5.02 120.40 116.15 3df6 s VAL 97 Ca 0.25 -1.73 -0.30 0.00 -1.81 0.00 0.00 61.98 58.39 3df6 s VAL 97 Cb -0.15 -1.47 -0.10 0.00 0.56 0.00 0.00 36.38 35.22 3df6 s VAL 97 CO 0.11 -0.60 1.35 -0.60 -0.31 0.00 0.00 175.10 175.05 3df6 s ARG 98 N -3.00 4.34 0.00 4.82 3.52 -1.26 -4.51 118.95 122.86 3df6 s ARG 98 Ca 0.08 2.18 0.27 0.00 -0.13 0.00 0.00 55.73 58.13 3df6 s ARG 98 Cb -0.02 -3.13 1.61 0.00 -1.56 0.00 0.00 34.95 31.85 3df6 s ARG 98 CO 0.00 -0.29 1.95 -1.91 -0.81 0.00 0.00 175.30 174.25