#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1u6b s GLU 5 N 0.00 0.90 0.00 -0.52 -1.05 -1.26 -4.92 118.70 111.85 1u6b s GLU 5 Ca 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 54.97 54.90 1u6b s GLU 5 Cb 0.00 0.42 0.00 0.00 -0.44 0.00 0.00 34.13 34.11 1u6b s GLU 5 CO 0.00 -0.27 0.00 2.41 0.95 0.00 0.00 175.26 178.35 1u6b n THR 6 N 1.07 0.00 -4.74 1.83 -1.04 -1.26 -5.00 114.28 105.13 1u6b n THR 6 Ca -0.20 0.00 -0.26 0.00 -2.04 0.00 0.00 64.05 61.55 1u6b n THR 6 Cb 0.57 0.00 -0.16 0.00 -1.82 0.00 0.00 70.33 68.91 1u6b n THR 6 CO 0.00 0.00 0.00 -0.13 -0.64 0.00 0.00 175.07 174.30 1u6b s ARG 7 N 4.52 1.92 0.09 -2.82 1.81 -1.26 -4.98 118.95 118.23 1u6b s ARG 7 Ca 0.00 -0.53 -0.29 0.00 -1.72 0.00 0.00 55.73 53.19 1u6b s ARG 7 Cb 0.00 -1.57 -0.16 0.00 -0.45 0.00 0.00 34.95 32.77 1u6b s ARG 7 CO 0.00 0.11 0.67 -2.30 -0.68 0.00 0.00 175.30 173.09 1u6b n PRO 8 N 3.59 0.00 -3.62 3.54 -0.02 -1.26 -4.71 135.00 132.53 1u6b n PRO 8 Ca -0.21 0.00 -0.16 0.00 -2.02 0.00 0.00 63.50 61.11 1u6b n PRO 8 Cb 0.52 -1.06 -0.07 0.00 -0.02 0.00 0.00 33.50 32.87 1u6b n PRO 8 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 1u6b s ASN 9 N -0.46 -0.53 0.28 2.55 3.84 -1.26 -4.98 114.94 114.38 1u6b s ASN 9 Ca 0.66 0.65 0.02 0.00 0.21 0.00 0.00 52.86 54.40 1u6b s ASN 9 Cb -0.94 0.62 0.59 0.00 -0.55 0.00 0.00 41.25 40.98 1u6b s ASN 9 CO 0.49 -0.48 1.79 0.45 -2.79 0.00 0.00 177.10 176.56 1u6b h HIS 10 N 3.71 0.98 -3.12 0.43 3.86 -1.92 -3.42 115.15 115.66 1u6b h HIS 10 Ca -0.28 0.03 -0.57 0.00 -1.16 0.00 0.00 60.37 58.39 1u6b h HIS 10 Cb 1.16 -0.29 -0.03 0.00 1.06 0.00 0.00 27.41 29.30 1u6b h HIS 10 CO 0.42 0.29 -0.31 0.99 0.86 0.00 0.00 177.93 180.18 1u6b s THR 11 N -5.94 5.17 -0.05 2.45 2.01 -1.26 -3.01 115.64 115.01 1u6b s THR 11 Ca -0.12 -0.02 0.04 0.00 0.31 0.00 0.00 61.69 61.90 1u6b s THR 11 Cb 0.23 -3.64 -0.00 0.00 0.01 0.00 0.00 72.50 69.09 1u6b s THR 11 CO 0.80 -0.00 -0.18 0.27 -0.69 0.00 0.00 174.62 174.81 1u6b s ILE 12 N -1.70 1.51 -0.42 1.82 -4.36 -0.88 -2.53 121.20 114.65 1u6b s ILE 12 Ca 0.41 -0.75 -0.23 0.00 -0.26 0.00 0.00 60.65 59.82 1u6b s ILE 12 Cb -0.12 -1.31 0.02 0.00 1.25 0.00 0.00 42.46 42.30 1u6b s ILE 12 CO 0.25 0.43 0.81 -0.47 0.24 0.00 0.00 174.94 176.21 1u6b s TYR 13 N 0.15 3.03 -0.19 1.37 6.14 0.77 -2.67 117.35 125.94 1u6b s TYR 13 Ca -0.07 0.35 -0.06 0.00 0.64 0.00 0.00 57.07 57.93 1u6b s TYR 13 Cb -0.13 -3.61 -0.03 0.00 0.42 0.00 0.00 41.96 38.60 1u6b s TYR 13 CO 0.03 -0.91 0.02 0.42 0.64 0.00 0.00 175.55 175.75 1u6b s ILE 14 N 3.29 4.30 0.00 3.14 1.01 -0.37 -0.23 121.20 132.34 1u6b s ILE 14 Ca 0.32 -0.20 0.00 0.00 0.00 0.00 0.00 60.65 60.76 1u6b s ILE 14 Cb -0.12 -2.93 0.00 0.00 0.01 0.00 0.00 42.46 39.42 1u6b s ILE 14 CO 0.21 0.45 0.00 -0.46 0.00 0.00 0.00 174.94 175.14 1u6b n ASN 15 N 3.86 0.87 -2.10 3.58 6.94 0.13 -0.51 115.26 128.02 1u6b n ASN 15 Ca -0.17 -0.94 -0.14 0.00 -0.02 0.00 0.00 54.58 53.31 1u6b n ASN 15 Cb 0.52 0.00 -0.02 0.00 -2.36 0.00 0.00 39.78 37.92 1u6b n ASN 15 CO 0.00 0.00 0.00 -3.20 -1.03 0.00 0.00 177.26 173.03 1u6b n ASN 16 N -2.00 -4.22 -4.77 0.53 4.05 -1.04 -2.66 115.26 105.15 1u6b n ASN 16 Ca 0.00 0.21 -0.29 0.00 0.45 0.00 0.00 54.58 54.95 1u6b n ASN 16 Cb 0.00 -3.66 0.13 0.00 1.23 0.00 0.00 39.78 37.48 1u6b n ASN 16 CO 0.00 0.00 0.00 -0.76 -3.05 0.00 0.00 177.26 173.45 1u6b s LEU 17 N -5.14 2.11 -0.30 1.20 1.43 -1.07 -4.57 118.68 112.33 1u6b s LEU 17 Ca 0.00 1.10 -0.29 0.00 -1.03 0.00 0.00 54.13 53.91 1u6b s LEU 17 Cb 0.00 -3.48 -0.01 0.00 0.03 0.00 0.00 46.19 42.73 1u6b s LEU 17 CO 0.00 -2.50 1.53 0.21 0.23 0.00 0.00 176.35 175.83 1u6b s ASN 18 N -3.89 6.34 0.55 2.29 3.84 -1.26 -4.72 114.94 118.09 1u6b s ASN 18 Ca 0.63 1.28 0.33 0.00 0.21 0.00 0.00 52.86 55.31 1u6b s ASN 18 Cb -0.15 -2.53 1.44 0.00 -0.55 0.00 0.00 41.25 39.45 1u6b s ASN 18 CO 0.54 -1.35 2.01 -0.33 -2.79 0.00 0.00 177.10 175.19 1u6b h GLU 19 N 10.81 0.00 -0.06 0.43 5.08 -1.93 -3.21 114.58 125.69 1u6b h GLU 19 Ca -0.31 0.00 -0.20 0.00 -1.00 0.00 0.00 59.36 57.85 1u6b h GLU 19 Cb 1.13 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.38 1u6b h GLU 19 CO 1.03 0.04 -0.80 0.87 -1.00 0.00 0.00 179.01 179.15 1u6b h LYS 20 N 0.00 0.45 -6.93 2.33 6.56 -2.02 -3.45 116.57 113.51 1u6b h LYS 20 Ca -0.00 -0.40 -0.54 0.00 -1.06 0.00 0.00 60.65 58.65 1u6b h LYS 20 Cb 0.47 0.09 0.10 0.00 -0.57 0.00 0.00 32.23 32.33 1u6b h LYS 20 CO 0.00 1.04 0.76 0.42 -2.06 0.00 0.00 179.45 179.62 1u6b s ILE 21 N -3.53 2.16 0.68 1.86 1.09 -1.21 -4.97 121.20 117.28 1u6b s ILE 21 Ca -0.06 0.16 -0.14 0.00 -1.10 0.00 0.00 60.65 59.51 1u6b s ILE 21 Cb 0.10 -3.10 0.01 0.00 -1.06 0.00 0.00 42.46 38.41 1u6b s ILE 21 CO 0.86 0.04 1.11 -0.54 -0.10 0.00 0.00 174.94 176.30 1u6b s LYS 22 N -1.97 2.70 0.10 2.79 1.02 -1.26 -4.85 119.74 118.27 1u6b s LYS 22 Ca 0.53 1.35 -0.33 0.00 0.02 0.00 0.00 55.97 57.53 1u6b s LYS 22 Cb -0.45 -1.94 -0.13 0.00 -0.52 0.00 0.00 37.83 34.78 1u6b s LYS 22 CO 0.61 -1.32 1.58 -0.22 -0.92 0.00 0.00 175.35 175.08 1u6b h LYS 23 N -0.18 -0.76 0.00 1.68 3.64 -1.94 -1.68 116.57 117.32 1u6b h LYS 23 Ca -0.46 0.05 -0.05 0.00 -1.27 0.00 0.00 60.65 58.92 1u6b h LYS 23 Cb 1.24 0.17 -0.01 0.00 -0.41 0.00 0.00 32.23 33.23 1u6b h LYS 23 CO 0.54 -0.51 -0.26 0.22 -2.27 0.00 0.00 179.45 177.17 1u6b h ASP 24 N -0.79 0.00 -0.00 4.20 3.58 -1.95 -3.10 116.42 118.36 1u6b h ASP 24 Ca -0.01 0.00 -0.23 0.00 0.42 0.00 0.00 57.03 57.21 1u6b h ASP 24 Cb 0.75 0.00 0.02 0.00 1.72 0.00 0.00 39.33 41.82 1u6b h ASP 24 CO -0.17 0.26 -0.90 -0.08 -2.88 0.00 0.00 179.24 175.48 1u6b h GLU 25 N 0.00 0.61 -0.24 0.28 4.81 -1.89 -3.31 114.58 114.83 1u6b h GLU 25 Ca -0.00 -0.65 -0.05 0.00 -0.13 0.00 0.00 59.36 58.52 1u6b h GLU 25 Cb 0.61 0.19 -0.01 0.00 0.63 0.00 0.00 28.75 30.16 1u6b h GLU 25 CO 0.03 1.26 -0.08 1.25 -0.73 0.00 0.00 179.01 180.74 1u6b h LEU 26 N 0.23 0.35 -1.23 1.64 5.85 -1.24 -2.62 115.31 118.29 1u6b h LEU 26 Ca -0.11 -0.07 -0.04 0.00 0.84 0.00 0.00 57.88 58.50 1u6b h LEU 26 Cb 1.57 -0.09 -0.02 0.00 0.37 0.00 0.00 40.66 42.48 1u6b h LEU 26 CO 0.18 0.48 0.11 0.11 -0.34 0.00 0.00 178.44 178.98 1u6b h LYS 27 N 0.36 0.65 -0.46 1.25 1.57 -1.64 -1.77 116.57 116.53 1u6b h LYS 27 Ca 0.07 -0.11 -0.09 0.00 -1.87 0.00 0.00 60.65 58.66 1u6b h LYS 27 Cb 0.37 -0.11 -0.02 0.00 0.08 0.00 0.00 32.23 32.56 1u6b h LYS 27 CO 0.02 0.59 -0.05 0.87 -0.57 0.00 0.00 179.45 180.31 1u6b h LYS 28 N 0.63 0.84 0.00 3.15 1.57 -1.57 0.54 116.57 121.73 1u6b h LYS 28 Ca 0.15 -0.29 0.00 0.00 -1.87 0.00 0.00 60.65 58.63 1u6b h LYS 28 Cb 0.23 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.48 1u6b h LYS 28 CO -0.00 0.92 0.00 0.43 -0.57 0.00 0.00 179.45 180.22 1u6b n SER 29 N -4.32 0.00 -0.10 0.86 7.64 -0.96 -2.99 113.62 113.75 1u6b n SER 29 Ca 0.00 0.28 -0.22 0.00 1.01 0.00 0.00 58.87 59.94 1u6b n SER 29 Cb 0.34 -0.40 -0.08 0.00 -1.01 0.00 0.00 64.21 63.06 1u6b n SER 29 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 1u6b n LEU 30 N -1.40 1.61 -0.25 -3.43 4.77 -0.71 -4.02 117.00 113.58 1u6b n LEU 30 Ca 0.06 0.22 0.02 0.00 -0.03 0.00 0.00 56.01 56.29 1u6b n LEU 30 Cb 0.18 -0.62 0.25 0.00 -2.33 0.00 0.00 43.42 40.90 1u6b n LEU 30 CO 0.15 0.47 1.24 -0.74 -1.33 0.00 0.00 177.39 177.18 1u6b h HIS 31 N -0.67 0.97 0.10 -1.77 2.76 -0.97 -2.01 115.15 113.55 1u6b h HIS 31 Ca -0.52 0.02 -0.01 0.00 -2.20 0.00 0.00 60.37 57.67 1u6b h HIS 31 Cb 1.48 -0.32 0.00 0.00 1.55 0.00 0.00 27.41 30.12 1u6b h HIS 31 CO -0.06 0.56 -0.05 0.00 -1.30 0.00 0.00 177.93 177.08 1u6b h ALA 32 N 1.53 -0.14 0.00 5.26 0.00 -1.77 -3.18 119.26 120.95 1u6b h ALA 32 Ca 0.32 -0.25 -0.03 0.00 0.00 0.00 0.00 54.91 54.94 1u6b h ALA 32 Cb 0.03 0.05 -0.00 0.00 0.00 0.00 0.00 17.79 17.87 1u6b h ALA 32 CO -0.09 -0.21 -0.15 0.82 0.00 0.00 0.00 179.25 179.62 1u6b h ILE 33 N -0.88 0.82 -0.02 0.00 5.03 -1.67 -2.89 117.51 117.90 1u6b h ILE 33 Ca -0.01 -0.59 0.00 0.00 -0.12 0.00 0.00 64.86 64.14 1u6b h ILE 33 Cb 0.55 1.35 0.00 0.00 -3.03 0.00 0.00 36.82 35.69 1u6b h ILE 33 CO 0.02 0.15 -0.40 0.49 -0.68 0.00 0.00 178.15 177.73 1u6b n PHE 34 N -3.93 0.00 0.44 1.37 3.72 -0.77 -4.35 117.46 113.95 1u6b n PHE 34 Ca -0.02 0.00 0.13 0.00 -0.05 0.00 0.00 57.45 57.51 1u6b n PHE 34 Cb 0.24 0.00 0.39 0.00 -0.94 0.00 0.00 39.48 39.17 1u6b n PHE 34 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 176.76 177.37 1u6b h SER 35 N 2.58 0.00 0.00 4.37 4.64 -1.48 -3.30 113.55 120.36 1u6b h SER 35 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1u6b h SER 35 Cb 0.75 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.84 1u6b h SER 35 CO 0.00 0.00 0.00 -2.11 -0.87 0.00 0.00 176.83 173.85 1u6b n ARG 36 N -2.57 0.57 0.00 4.77 -4.01 -1.26 -1.91 116.66 112.24 1u6b n ARG 36 Ca 0.04 0.00 0.00 0.00 -1.04 0.00 0.00 57.85 56.85 1u6b n ARG 36 Cb 0.41 -1.26 0.00 0.00 -3.04 0.00 0.00 32.46 28.57 1u6b n ARG 36 CO 0.00 0.00 0.00 1.19 -3.04 0.00 0.00 177.63 175.78 1u6b n PHE 37 N 0.40 0.00 -3.59 2.89 3.72 -1.24 -5.09 117.46 114.54 1u6b n PHE 37 Ca 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.40 1u6b n PHE 37 Cb 0.19 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.73 1u6b n PHE 37 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1u6b n GLY 38 N 2.00 -1.12 3.77 1.37 0.00 -0.80 -4.44 105.19 105.97 1u6b n GLY 38 Ca 0.00 -1.02 -0.39 0.00 0.00 0.00 0.00 46.02 44.61 1u6b n GLY 38 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1u6b s GLN 39 N -1.18 4.17 -0.07 1.61 0.74 -1.26 -4.58 119.66 119.09 1u6b s GLN 39 Ca 0.00 1.92 0.04 0.00 0.05 0.00 0.00 55.36 57.37 1u6b s GLN 39 Cb 0.00 -2.81 -0.02 0.00 1.10 0.00 0.00 33.01 31.28 1u6b s GLN 39 CO 0.00 -0.24 -0.18 0.42 -0.55 0.00 0.00 175.29 174.73 1u6b s ILE 40 N -1.33 2.68 0.00 -2.34 1.01 -1.26 -2.12 121.20 117.84 1u6b s ILE 40 Ca 0.54 -0.84 0.00 0.00 0.00 0.00 0.00 60.65 60.35 1u6b s ILE 40 Cb -0.33 -2.04 0.00 0.00 0.01 0.00 0.00 42.46 40.10 1u6b s ILE 40 CO 0.42 0.57 0.00 0.18 0.00 0.00 0.00 174.94 176.11 1u6b n LEU 41 N 2.80 0.00 -4.88 2.97 4.77 0.12 -4.88 117.00 117.90 1u6b n LEU 41 Ca -0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 56.01 55.60 1u6b n LEU 41 Cb 0.52 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.58 1u6b n LEU 41 CO 0.26 0.00 -0.09 -0.62 -1.33 0.00 0.00 177.39 175.61 1u6b s ASP 42 N -1.00 5.61 -0.12 -1.43 2.15 -1.25 -4.90 116.67 115.73 1u6b s ASP 42 Ca 0.00 -0.28 -0.01 0.00 0.43 0.00 0.00 52.55 52.69 1u6b s ASP 42 Cb 0.00 -1.29 0.03 0.00 -0.30 0.00 0.00 42.92 41.36 1u6b s ASP 42 CO 0.00 -0.21 -0.05 -0.63 -0.17 0.00 0.00 175.17 174.12 1u6b s ILE 43 N -2.18 0.88 -0.28 4.11 1.01 -1.26 -1.36 121.20 122.12 1u6b s ILE 43 Ca 0.37 -0.29 -0.14 0.00 0.00 0.00 0.00 60.65 60.60 1u6b s ILE 43 Cb -0.08 -0.99 -0.04 0.00 0.01 0.00 0.00 42.46 41.37 1u6b s ILE 43 CO 0.27 0.26 0.34 -0.76 0.00 0.00 0.00 174.94 175.05 1u6b s LEU 44 N 1.76 4.07 -0.07 2.97 2.01 -0.39 -4.95 118.68 124.08 1u6b s LEU 44 Ca 0.04 0.18 0.00 0.00 0.01 0.00 0.00 54.13 54.36 1u6b s LEU 44 Cb -0.13 -2.36 0.02 0.00 0.01 0.00 0.00 46.19 43.73 1u6b s LEU 44 CO -0.07 -0.18 -0.05 -0.69 1.01 0.00 0.00 176.35 176.37 1u6b s VAL 45 N 2.01 0.70 0.29 -1.59 1.01 -1.26 -1.53 120.40 120.03 1u6b s VAL 45 Ca 0.13 -0.14 0.10 0.00 0.00 0.00 0.00 61.98 62.07 1u6b s VAL 45 Cb -0.16 -0.75 -0.05 0.00 0.00 0.00 0.00 36.38 35.43 1u6b s VAL 45 CO 0.10 0.29 -0.06 -0.55 0.00 0.00 0.00 175.10 174.88 1u6b s SER 46 N 1.41 4.12 0.00 3.32 0.15 -1.26 -5.00 113.70 116.45 1u6b s SER 46 Ca -0.02 -0.87 0.08 0.00 0.70 0.00 0.00 55.95 55.83 1u6b s SER 46 Cb -0.13 -0.58 0.08 0.00 -1.71 0.00 0.00 66.02 63.68 1u6b s SER 46 CO -0.03 -0.05 0.81 0.54 1.20 0.00 0.00 173.24 175.71 1u6b n ARG 47 N -0.82 0.50 -1.35 5.44 5.12 -1.26 -3.68 116.66 120.61 1u6b n ARG 47 Ca -0.05 -1.10 -0.35 0.00 -1.93 0.00 0.00 57.85 54.41 1u6b n ARG 47 Cb 0.60 -1.16 0.09 0.00 -1.16 0.00 0.00 32.46 30.84 1u6b n ARG 47 CO 0.00 0.00 0.00 -1.13 -1.93 0.00 0.00 177.63 174.57 1u6b n SER 48 N 0.41 0.84 -0.38 0.55 3.41 -1.26 -4.34 113.62 112.85 1u6b n SER 48 Ca 0.05 0.67 0.36 0.00 -0.26 0.00 0.00 58.87 59.69 1u6b n SER 48 Cb 0.22 -1.45 0.73 0.00 -0.26 0.00 0.00 64.21 63.45 1u6b n SER 48 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 175.04 175.13 1u6b h LEU 49 N -0.30 0.07 0.17 1.04 5.85 -1.96 0.28 115.31 120.45 1u6b h LEU 49 Ca -0.48 0.02 -0.33 0.00 0.84 0.00 0.00 57.88 57.93 1u6b h LEU 49 Cb 1.33 0.01 0.01 0.00 0.37 0.00 0.00 40.66 42.37 1u6b h LEU 49 CO 0.47 0.00 -1.66 0.50 -0.34 0.00 0.00 178.44 177.41 1u6b h LYS 50 N 0.05 0.36 -0.32 1.25 1.63 -1.99 -3.40 116.57 114.16 1u6b h LYS 50 Ca 0.63 -0.61 0.00 0.00 -0.85 0.00 0.00 60.65 59.82 1u6b h LYS 50 Cb 2.38 0.23 0.00 0.00 -0.60 0.00 0.00 32.23 34.24 1u6b h LYS 50 CO -0.07 1.29 0.00 -1.33 -3.45 0.00 0.00 179.45 175.90 1u6b n MET 51 N -3.68 2.39 -2.53 1.90 2.81 0.12 -4.96 117.12 113.17 1u6b n MET 51 Ca -0.25 -2.18 -0.39 0.00 -1.81 0.00 0.00 57.70 53.07 1u6b n MET 51 Cb 1.03 -1.48 -0.04 0.00 -0.71 0.00 0.00 33.22 32.02 1u6b n MET 51 CO 0.00 0.00 0.00 -0.98 1.51 0.00 0.00 175.97 176.50 1u6b s ARG 52 N -1.49 4.55 -0.52 0.03 1.70 0.74 -3.02 118.95 120.94 1u6b s ARG 52 Ca 0.35 1.69 0.00 0.00 -0.47 0.00 0.00 55.73 57.30 1u6b s ARG 52 Cb 0.21 -3.04 0.00 0.00 -0.57 0.00 0.00 34.95 31.56 1u6b s ARG 52 CO 0.30 0.16 0.00 0.41 -1.08 0.00 0.00 175.30 175.09 1u6b n GLY 53 N 1.01 0.76 2.98 3.88 0.00 -1.26 -4.97 105.19 107.58 1u6b n GLY 53 Ca 0.00 -0.73 -0.15 0.00 0.00 0.00 0.00 46.02 45.14 1u6b n GLY 53 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1u6b s GLN 54 N -2.27 0.40 -0.13 1.61 -0.21 -1.17 -2.51 119.66 115.39 1u6b s GLN 54 Ca 0.00 -0.32 -0.13 0.00 0.02 0.00 0.00 55.36 54.93 1u6b s GLN 54 Cb 0.00 -0.32 0.03 0.00 1.00 0.00 0.00 33.01 33.72 1u6b s GLN 54 CO 0.00 0.08 0.35 0.00 -2.12 0.00 0.00 175.29 173.60 1u6b s ALA 55 N -0.46 -0.88 -0.23 6.09 0.00 0.33 -4.33 121.76 122.28 1u6b s ALA 55 Ca -0.02 0.97 -0.06 0.00 0.00 0.00 0.00 51.96 52.85 1u6b s ALA 55 Cb -0.04 -0.55 -0.02 0.00 0.00 0.00 0.00 23.12 22.51 1u6b s ALA 55 CO -0.00 -0.17 0.04 -0.06 0.00 0.00 0.00 175.76 175.56 1u6b s PHE 56 N 0.11 3.06 -0.24 0.00 0.40 -0.58 -1.24 117.98 119.50 1u6b s PHE 56 Ca -0.01 -0.50 -0.05 0.00 -0.60 0.00 0.00 56.93 55.77 1u6b s PHE 56 Cb -0.03 -2.18 -0.01 0.00 0.51 0.00 0.00 43.02 41.31 1u6b s PHE 56 CO 0.01 -0.36 -0.01 0.08 0.70 0.00 0.00 175.22 175.64 1u6b s VAL 57 N 1.45 3.57 -0.22 -0.44 1.01 -1.09 -1.26 120.40 123.42 1u6b s VAL 57 Ca 0.05 -0.50 -0.13 0.00 0.00 0.00 0.00 61.98 61.41 1u6b s VAL 57 Cb -0.15 -2.67 -0.05 0.00 0.00 0.00 0.00 36.38 33.51 1u6b s VAL 57 CO 0.02 0.35 0.25 -0.63 0.00 0.00 0.00 175.10 175.09 1u6b s ILE 58 N 1.49 5.30 0.23 2.22 1.01 -0.47 -2.06 121.20 128.93 1u6b s ILE 58 Ca 0.05 0.39 0.06 0.00 0.00 0.00 0.00 60.65 61.15 1u6b s ILE 58 Cb -0.15 -3.59 -0.03 0.00 0.01 0.00 0.00 42.46 38.70 1u6b s ILE 58 CO -0.02 0.32 0.25 -0.36 0.00 0.00 0.00 174.94 175.13 1u6b s PHE 59 N 1.09 3.25 0.26 3.97 0.08 -1.16 0.12 117.98 125.58 1u6b s PHE 59 Ca 0.12 -0.06 0.00 0.00 0.12 0.00 0.00 56.93 57.12 1u6b s PHE 59 Cb -0.14 -1.48 0.33 0.00 -0.57 0.00 0.00 43.02 41.16 1u6b s PHE 59 CO 0.05 0.49 1.68 -0.22 -0.10 0.00 0.00 175.22 177.13 1u6b h LYS 60 N 1.51 0.55 -4.23 0.44 3.64 -1.76 -3.44 116.57 113.29 1u6b h LYS 60 Ca -0.50 -0.22 -0.13 0.00 -1.27 0.00 0.00 60.65 58.53 1u6b h LYS 60 Cb 1.23 -0.02 -0.15 0.00 -0.41 0.00 0.00 32.23 32.88 1u6b h LYS 60 CO 0.61 0.77 -0.64 -1.21 -2.27 0.00 0.00 179.45 176.72 1u6b s GLU 61 N -4.47 0.71 0.48 1.90 2.02 -1.26 -5.04 118.70 113.03 1u6b s GLU 61 Ca -0.07 -1.24 0.13 0.00 0.02 0.00 0.00 54.97 53.81 1u6b s GLU 61 Cb 0.13 0.23 1.11 0.00 0.10 0.00 0.00 34.13 35.71 1u6b s GLU 61 CO 0.80 -0.16 2.09 0.28 0.02 0.00 0.00 175.26 178.29 1u6b h VAL 62 N 3.04 1.05 -0.96 2.63 2.07 -1.90 -2.69 116.25 119.50 1u6b h VAL 62 Ca -0.34 -0.20 0.04 0.00 0.82 0.00 0.00 66.70 67.02 1u6b h VAL 62 Cb 1.16 0.97 -0.06 0.00 -1.52 0.00 0.00 31.29 31.84 1u6b h VAL 62 CO 0.63 0.07 0.63 0.77 0.02 0.00 0.00 177.57 179.69 1u6b h SER 63 N 0.13 1.04 0.97 0.57 4.64 -1.96 0.77 113.55 119.69 1u6b h SER 63 Ca 0.03 -0.01 -0.07 0.00 -0.47 0.00 0.00 61.79 61.28 1u6b h SER 63 Cb 0.07 -0.23 -0.01 0.00 -0.31 0.00 0.00 62.40 61.92 1u6b h SER 63 CO -0.00 0.70 -0.33 0.28 -0.87 0.00 0.00 176.83 176.61 1u6b h SER 64 N 1.20 0.00 0.03 4.97 0.02 -1.69 -3.25 113.55 114.82 1u6b h SER 64 Ca 0.39 0.00 -0.20 0.00 -0.84 0.00 0.00 61.79 61.14 1u6b h SER 64 Cb 0.03 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 62.55 1u6b h SER 64 CO -0.13 0.33 -1.07 0.00 -1.14 0.00 0.00 176.83 174.82 1u6b h ALA 65 N 1.67 0.20 -0.44 3.77 0.00 -1.05 -3.23 119.26 120.18 1u6b h ALA 65 Ca -0.00 -1.06 0.03 0.00 0.00 0.00 0.00 54.91 53.88 1u6b h ALA 65 Cb 0.91 0.55 -0.03 0.00 0.00 0.00 0.00 17.79 19.21 1u6b h ALA 65 CO 0.04 0.61 0.24 1.15 0.00 0.00 0.00 179.25 181.29 1u6b h THR 66 N -0.82 1.00 -0.67 0.00 2.02 0.36 -0.35 112.91 114.44 1u6b h THR 66 Ca -0.28 -0.16 -0.06 0.00 0.77 0.00 0.00 66.41 66.68 1u6b h THR 66 Cb 1.36 0.48 -0.03 0.00 -1.74 0.00 0.00 68.15 68.23 1u6b h THR 66 CO -0.11 0.09 0.19 -1.13 0.37 0.00 0.00 175.52 174.93 1u6b h ASN 67 N 0.47 1.00 0.60 4.18 -1.24 -1.76 -3.04 115.58 115.79 1u6b h ASN 67 Ca 0.19 -0.22 -0.02 0.00 0.71 0.00 0.00 56.30 56.96 1u6b h ASN 67 Cb 0.07 -0.26 -0.01 0.00 0.73 0.00 0.00 38.32 38.84 1u6b h ASN 67 CO -0.11 0.96 -0.44 0.00 -1.29 0.00 0.00 177.43 176.54 1u6b h ALA 68 N 1.08 -1.06 -1.08 1.57 0.00 -1.42 0.14 119.26 118.49 1u6b h ALA 68 Ca 0.21 -0.20 0.30 0.00 0.00 0.00 0.00 54.91 55.23 1u6b h ALA 68 Cb 0.33 0.58 -0.11 0.00 0.00 0.00 0.00 17.79 18.59 1u6b h ALA 68 CO -0.00 -1.12 0.68 1.25 0.00 0.00 0.00 179.25 180.05 1u6b h LEU 69 N -1.00 0.45 0.00 0.00 5.85 -1.05 0.27 115.31 119.83 1u6b h LEU 69 Ca -0.07 0.11 -0.10 0.00 0.84 0.00 0.00 57.88 58.66 1u6b h LEU 69 Cb 0.84 0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.90 1u6b h LEU 69 CO 0.03 0.02 -0.60 0.03 -0.34 0.00 0.00 178.44 177.58 1u6b h ARG 70 N 0.36 0.00 0.00 1.25 3.08 -1.39 -2.86 114.38 114.82 1u6b h ARG 70 Ca 0.65 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.70 1u6b h ARG 70 Cb 1.66 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.71 1u6b h ARG 70 CO -0.37 0.76 0.00 0.45 -1.07 0.00 0.00 179.97 179.74 1u6b n SER 71 N -4.56 0.07 -0.02 7.04 2.88 0.48 -3.26 113.62 116.25 1u6b n SER 71 Ca -0.18 0.51 0.01 0.00 -1.33 0.00 0.00 58.87 57.88 1u6b n SER 71 Cb 0.48 -0.53 -0.00 0.00 -0.75 0.00 0.00 64.21 63.41 1u6b n SER 71 CO 0.00 0.00 0.00 0.23 -1.23 0.00 0.00 175.04 174.04 1u6b n MET 72 N -1.57 4.32 -1.79 -1.46 2.81 0.92 -4.92 117.12 115.43 1u6b n MET 72 Ca 0.04 -0.18 -0.42 0.00 -1.81 0.00 0.00 57.70 55.33 1u6b n MET 72 Cb 0.20 -0.70 -0.03 0.00 -0.71 0.00 0.00 33.22 31.98 1u6b n MET 72 CO 0.00 0.00 0.00 -1.14 1.51 0.00 0.00 175.97 176.34 1u6b s GLN 73 N -0.81 4.16 0.00 0.03 2.00 -1.08 -1.83 119.66 122.13 1u6b s GLN 73 Ca 0.01 2.50 0.00 0.00 -2.00 0.00 0.00 55.36 55.86 1u6b s GLN 73 Cb 0.01 -3.66 0.00 0.00 0.80 0.00 0.00 33.01 30.16 1u6b s GLN 73 CO 0.04 -0.82 0.00 0.41 -0.50 0.00 0.00 175.29 174.42 1u6b n GLY 74 N 4.18 2.46 3.41 2.59 0.00 -0.92 -4.97 105.19 111.93 1u6b n GLY 74 Ca 0.17 0.00 -0.53 0.00 0.00 0.00 0.00 46.02 45.66 1u6b n GLY 74 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 1u6b n PHE 75 N -2.00 1.52 -1.59 1.61 7.35 -0.76 -4.18 117.46 119.41 1u6b n PHE 75 Ca 0.00 0.40 -0.38 0.00 -0.76 0.00 0.00 57.45 56.71 1u6b n PHE 75 Cb 0.00 -2.47 -0.03 0.00 0.35 0.00 0.00 39.48 37.33 1u6b n PHE 75 CO 0.00 0.00 0.00 -2.14 -0.76 0.00 0.00 176.76 173.86 1u6b s PRO 76 N 6.04 2.41 -0.27 -7.13 0.02 -1.26 -3.48 135.00 131.34 1u6b s PRO 76 Ca 1.11 1.56 -0.08 0.00 0.02 0.00 0.00 61.00 63.61 1u6b s PRO 76 Cb -1.01 -4.52 -0.02 0.00 0.02 0.00 0.00 34.50 28.97 1u6b s PRO 76 CO 0.54 -2.92 0.10 0.12 -0.33 0.00 0.00 177.00 174.51 1u6b s PHE 77 N 10.98 3.12 -1.36 6.54 5.36 0.41 -4.59 117.98 138.45 1u6b s PHE 77 Ca 0.97 -0.43 -0.09 0.00 -0.96 0.00 0.00 56.93 56.42 1u6b s PHE 77 Cb -0.21 -2.28 0.00 0.00 -0.34 0.00 0.00 43.02 40.19 1u6b s PHE 77 CO 0.28 -0.37 0.44 0.66 -1.46 0.00 0.00 175.22 174.77 1u6b n TYR 78 N 4.95 -1.58 -2.09 10.12 4.01 -1.26 -0.98 117.16 130.33 1u6b n TYR 78 Ca -0.15 0.57 -0.18 0.00 -0.16 0.00 0.00 57.90 57.97 1u6b n TYR 78 Cb 0.51 -3.37 -0.03 0.00 -0.31 0.00 0.00 39.34 36.14 1u6b n TYR 78 CO 0.00 0.00 0.00 -0.25 -0.46 0.00 0.00 176.86 176.15 1u6b n ASP 79 N -2.79 -5.29 -3.91 7.72 8.00 -1.26 -4.83 116.55 114.18 1u6b n ASP 79 Ca -0.25 0.13 -0.17 0.00 0.71 0.00 0.00 54.79 55.22 1u6b n ASP 79 Cb 0.65 -4.37 -0.15 0.00 -0.02 0.00 0.00 41.12 37.23 1u6b n ASP 79 CO 0.00 0.00 0.00 -0.54 -0.39 0.00 0.00 177.20 176.27 1u6b s LYS 80 N -4.48 0.51 -1.09 -1.24 1.02 -0.15 -5.08 119.74 109.23 1u6b s LYS 80 Ca 0.00 -0.11 -0.23 0.00 0.02 0.00 0.00 55.97 55.65 1u6b s LYS 80 Cb 0.00 -0.54 -0.04 0.00 -0.52 0.00 0.00 37.83 36.72 1u6b s LYS 80 CO 0.00 0.01 1.87 -2.14 -0.92 0.00 0.00 175.35 174.17 1u6b s PRO 81 N 0.39 2.79 -0.46 -1.68 0.02 -1.26 -0.45 135.00 134.35 1u6b s PRO 81 Ca -0.04 -0.97 -0.34 0.00 0.02 0.00 0.00 61.00 59.66 1u6b s PRO 81 Cb -0.08 -5.23 -0.13 0.00 0.02 0.00 0.00 34.50 29.08 1u6b s PRO 81 CO -0.00 -3.42 2.28 -0.12 -0.33 0.00 0.00 177.00 175.41 1u6b n MET 82 N 8.54 0.83 -3.41 5.54 1.56 -1.23 -4.80 117.12 124.15 1u6b n MET 82 Ca 0.43 0.19 -0.38 0.00 -0.27 0.00 0.00 57.70 57.67 1u6b n MET 82 Cb 0.47 -2.37 -0.07 0.00 2.15 0.00 0.00 33.22 33.40 1u6b n MET 82 CO 0.00 0.00 0.00 1.03 -0.73 0.00 0.00 175.97 176.27 1u6b s ARG 83 N 6.81 4.19 0.05 2.12 0.52 -1.09 -2.17 118.95 129.39 1u6b s ARG 83 Ca 1.13 0.19 0.09 0.00 -0.52 0.00 0.00 55.73 56.61 1u6b s ARG 83 Cb -0.89 -3.51 -0.03 0.00 0.52 0.00 0.00 34.95 31.04 1u6b s ARG 83 CO 0.48 0.02 -0.24 0.42 0.02 0.00 0.00 175.30 176.00 1u6b s ILE 84 N 1.13 2.38 0.15 1.52 1.01 -1.26 -0.70 121.20 125.43 1u6b s ILE 84 Ca 0.19 -1.34 0.00 0.00 0.00 0.00 0.00 60.65 59.50 1u6b s ILE 84 Cb -0.14 -1.96 -0.04 0.00 0.01 0.00 0.00 42.46 40.32 1u6b s ILE 84 CO 0.07 0.34 0.04 -1.10 0.00 0.00 0.00 174.94 174.29 1u6b s GLN 85 N -1.36 1.02 0.51 2.79 -0.21 0.68 -4.87 119.66 118.23 1u6b s GLN 85 Ca 0.13 -1.49 -0.19 0.00 0.02 0.00 0.00 55.36 53.83 1u6b s GLN 85 Cb -0.10 0.02 -0.07 0.00 1.00 0.00 0.00 33.01 33.85 1u6b s GLN 85 CO 0.03 -0.21 1.03 0.71 -2.12 0.00 0.00 175.29 174.73 1u6b s TYR 86 N -3.88 3.09 0.07 0.91 2.02 -1.26 -0.17 117.35 118.13 1u6b s TYR 86 Ca 0.25 1.55 -0.31 0.00 -0.37 0.00 0.00 57.07 58.19 1u6b s TYR 86 Cb 0.07 -2.99 -0.07 0.00 -0.40 0.00 0.00 41.96 38.56 1u6b s TYR 86 CO 0.03 -0.78 1.46 0.00 -1.57 0.00 0.00 175.55 174.70 1u6b s ALA 87 N -2.22 3.62 -1.70 3.71 0.00 -1.05 -4.51 121.76 119.61 1u6b s ALA 87 Ca 0.65 1.08 0.25 0.00 0.00 0.00 0.00 51.96 53.94 1u6b s ALA 87 Cb -0.15 -3.60 1.38 0.00 0.00 0.00 0.00 23.12 20.76 1u6b s ALA 87 CO 0.26 -0.82 1.86 1.63 0.00 0.00 0.00 175.76 178.68 1u6b n LYS 88 N 4.74 0.57 -3.64 0.00 5.02 -1.26 -4.70 118.16 118.89 1u6b n LYS 88 Ca 0.13 0.03 -0.11 0.00 -2.02 0.00 0.00 58.31 56.34 1u6b n LYS 88 Cb 0.42 -1.50 -0.07 0.00 -0.02 0.00 0.00 35.03 33.86 1u6b n LYS 88 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 1u6b s THR 89 N -2.30 -0.00 0.34 -0.18 2.01 -1.26 -5.15 115.64 109.10 1u6b s THR 89 Ca 0.31 0.00 -0.26 0.00 0.31 0.00 0.00 61.69 62.04 1u6b s THR 89 Cb 0.17 -0.97 -0.13 0.00 0.01 0.00 0.00 72.50 71.58 1u6b s THR 89 CO 0.34 0.00 0.96 0.47 -0.69 0.00 0.00 174.62 175.70 1u6b n ASP 90 N 3.39 1.07 -4.80 3.53 8.00 -1.26 -4.96 116.55 121.52 1u6b n ASP 90 Ca -0.17 1.11 -0.33 0.00 0.71 0.00 0.00 54.79 56.11 1u6b n ASP 90 Cb 0.57 -1.29 -0.03 0.00 -0.02 0.00 0.00 41.12 40.35 1u6b n ASP 90 CO 0.00 0.00 0.00 -0.44 -0.39 0.00 0.00 177.20 176.37 1u6b s SER 91 N -0.65 6.28 0.37 -2.24 0.01 -1.26 -4.94 113.70 111.27 1u6b s SER 91 Ca 0.60 1.86 0.05 0.00 1.31 0.00 0.00 55.95 59.77 1u6b s SER 91 Cb -0.65 -2.55 0.70 0.00 0.21 0.00 0.00 66.02 63.73 1u6b s SER 91 CO 0.59 -0.82 1.96 0.44 0.41 0.00 0.00 173.24 175.82 1u6b h ASP 92 N 1.28 0.51 -0.10 2.44 5.19 -1.98 -2.14 116.42 121.61 1u6b h ASP 92 Ca -0.49 -0.05 0.00 0.00 -0.62 0.00 0.00 57.03 55.87 1u6b h ASP 92 Cb 1.21 -0.13 -0.01 0.00 0.18 0.00 0.00 39.33 40.59 1u6b h ASP 92 CO 0.59 0.47 0.07 0.40 -3.12 0.00 0.00 179.24 177.65 1u6b h ILE 93 N 0.56 1.02 -0.07 0.35 1.08 -1.99 -3.02 117.51 115.45 1u6b h ILE 93 Ca 0.14 -0.05 -0.10 0.00 -0.39 0.00 0.00 64.86 64.46 1u6b h ILE 93 Cb 0.13 0.87 0.00 0.00 -3.07 0.00 0.00 36.82 34.76 1u6b h ILE 93 CO -0.01 0.03 -0.35 0.40 -0.69 0.00 0.00 178.15 177.52 1u6b h ILE 94 N 0.14 1.42 0.00 -0.67 1.08 -1.92 -3.19 117.51 114.36 1u6b h ILE 94 Ca 0.04 -1.75 0.00 0.00 -0.39 0.00 0.00 64.86 62.75 1u6b h ILE 94 Cb -0.01 2.33 0.00 0.00 -3.07 0.00 0.00 36.82 36.07 1u6b h ILE 94 CO -0.01 0.51 0.15 0.00 -0.69 0.00 0.00 178.15 178.10 1u6b h ALA 95 N 0.43 1.13 -0.14 1.87 0.00 -1.42 0.76 119.26 121.89 1u6b h ALA 95 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1u6b h ALA 95 Cb 1.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.79 1u6b h ALA 95 CO 0.07 -0.13 0.00 1.63 0.00 0.00 0.00 179.25 180.82 1u6b n LYS 96 N -2.68 1.82 0.00 0.00 5.02 -1.14 -3.74 118.16 117.44 1u6b n LYS 96 Ca -0.02 -0.71 0.00 0.00 -2.02 0.00 0.00 58.31 55.56 1u6b n LYS 96 Cb 0.20 -1.60 0.00 0.00 -0.02 0.00 0.00 35.03 33.61 1u6b n LYS 96 CO 0.00 0.00 0.00 -1.33 -0.52 0.00 0.00 177.40 175.55 1u6b n MET 97 N 0.12 0.52 0.00 1.97 2.81 0.25 -5.11 117.12 117.68 1u6b n MET 97 Ca 0.06 0.00 0.14 0.00 -1.81 0.00 0.00 57.70 56.09 1u6b n MET 97 Cb 0.42 -0.58 0.84 0.00 -0.71 0.00 0.00 33.22 33.20 1u6b n MET 97 CO 0.00 0.00 0.00 1.63 1.51 0.00 0.00 175.97 179.11