#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1nwb n GLN 2 N 0.00 0.35 -1.74 0.03 6.02 -1.26 -4.92 117.38 115.85 1nwb n GLN 2 Ca 0.00 0.00 -0.33 0.00 -0.01 0.00 0.00 57.00 56.66 1nwb n GLN 2 Cb 0.00 0.00 0.05 0.00 1.02 0.00 0.00 30.24 31.31 1nwb n GLN 2 CO 0.00 0.00 0.00 -1.21 -1.01 0.00 0.00 177.06 174.84 1nwb s GLU 3 N -0.96 2.80 0.23 -1.09 2.02 -1.26 -5.01 118.70 115.43 1nwb s GLU 3 Ca 0.00 1.36 -0.21 0.00 0.02 0.00 0.00 54.97 56.14 1nwb s GLU 3 Cb 0.00 -1.95 -0.08 0.00 0.10 0.00 0.00 34.13 32.19 1nwb s GLU 3 CO 0.00 -1.25 0.75 -1.14 0.02 0.00 0.00 175.26 173.65 1nwb s GLN 4 N -4.16 4.32 0.01 1.61 0.74 -1.26 -4.98 119.66 115.94 1nwb s GLN 4 Ca 0.66 0.95 -0.34 0.00 0.05 0.00 0.00 55.36 56.68 1nwb s GLN 4 Cb -0.20 -2.91 -0.13 0.00 1.10 0.00 0.00 33.01 30.87 1nwb s GLN 4 CO 0.42 0.40 1.74 0.00 -0.55 0.00 0.00 175.29 177.30 1nwb n ALA 5 N 0.80 1.00 -1.37 1.58 0.00 -1.26 -4.85 120.51 116.40 1nwb n ALA 5 Ca -0.02 0.36 -0.23 0.00 0.00 0.00 0.00 53.44 53.55 1nwb n ALA 5 Cb 0.51 -2.42 0.14 0.00 0.00 0.00 0.00 19.45 17.68 1nwb n ALA 5 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 1nwb n GLN 6 N 5.20 2.38 -3.93 0.00 -0.06 -1.26 -4.66 117.38 115.05 1nwb n GLN 6 Ca 0.20 -3.22 -0.30 0.00 -2.00 0.00 0.00 57.00 51.69 1nwb n GLN 6 Cb 0.29 -2.14 -0.16 0.00 -4.06 0.00 0.00 30.24 24.17 1nwb n GLN 6 CO 0.00 0.00 0.00 -1.14 -0.20 0.00 0.00 177.06 175.72 1nwb s GLN 7 N -3.46 1.63 -0.07 3.69 0.74 -1.26 -1.74 119.66 119.19 1nwb s GLN 7 Ca 0.56 -0.80 -0.01 0.00 0.05 0.00 0.00 55.36 55.16 1nwb s GLN 7 Cb 0.47 -2.37 -0.03 0.00 1.10 0.00 0.00 33.01 32.17 1nwb s GLN 7 CO 0.05 -0.51 0.01 -0.59 -0.55 0.00 0.00 175.29 173.69 1nwb s PHE 8 N 1.48 3.16 -0.50 1.67 -0.12 -1.26 -5.03 117.98 117.38 1nwb s PHE 8 Ca -0.03 0.18 -0.24 0.00 -0.05 0.00 0.00 56.93 56.80 1nwb s PHE 8 Cb -0.17 -1.77 0.03 0.00 -0.63 0.00 0.00 43.02 40.48 1nwb s PHE 8 CO -0.07 0.48 0.89 0.42 -0.05 0.00 0.00 175.22 176.88 1nwb s ILE 9 N -0.94 4.49 -0.02 -4.49 -1.09 -1.26 -4.98 121.20 112.91 1nwb s ILE 9 Ca 0.15 0.39 -0.29 0.00 -2.23 0.00 0.00 60.65 58.67 1nwb s ILE 9 Cb -0.11 -4.45 0.08 0.00 -1.58 0.00 0.00 42.46 36.40 1nwb s ILE 9 CO 0.04 -0.94 0.73 0.12 -1.23 0.00 0.00 174.94 173.66 1nwb s PHE 10 N 3.69 -0.57 -0.05 3.97 5.36 -1.26 -0.36 117.98 128.77 1nwb s PHE 10 Ca 0.31 0.83 0.05 0.00 -0.96 0.00 0.00 56.93 57.16 1nwb s PHE 10 Cb -0.12 0.45 -0.01 0.00 -0.34 0.00 0.00 43.02 43.01 1nwb s PHE 10 CO 0.21 -0.61 -0.20 0.15 -1.46 0.00 0.00 175.22 173.31 1nwb s LYS 11 N -1.82 2.02 -0.03 10.12 1.02 -0.67 -4.94 119.74 125.45 1nwb s LYS 11 Ca -0.06 -0.72 0.02 0.00 0.02 0.00 0.00 55.97 55.23 1nwb s LYS 11 Cb -0.00 -1.76 0.01 0.00 -0.52 0.00 0.00 37.83 35.56 1nwb s LYS 11 CO 0.03 0.31 -0.07 0.54 -0.92 0.00 0.00 175.35 175.24 1nwb s VAL 12 N -0.08 0.64 1.26 3.17 0.11 -1.26 -2.04 120.40 122.19 1nwb s VAL 12 Ca -0.03 -0.27 -0.16 0.00 -2.93 0.00 0.00 61.98 58.59 1nwb s VAL 12 Cb -0.12 -0.59 0.30 0.00 -1.53 0.00 0.00 36.38 34.43 1nwb s VAL 12 CO 0.02 0.22 0.83 0.35 -3.33 0.00 0.00 175.10 173.19 1nwb n THR 13 N 3.43 0.00 0.15 5.04 -2.24 -1.17 -4.81 114.28 114.68 1nwb n THR 13 Ca -0.19 -0.35 0.03 0.00 -2.27 0.00 0.00 64.05 61.27 1nwb n THR 13 Cb 0.54 -0.93 0.17 0.00 -2.10 0.00 0.00 70.33 68.00 1nwb n THR 13 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 1nwb h ASP 14 N -2.91 0.00 -0.24 3.42 3.32 -1.99 -2.93 116.42 115.10 1nwb h ASP 14 Ca -0.56 0.00 -0.03 0.00 0.02 0.00 0.00 57.03 56.47 1nwb h ASP 14 Cb 1.32 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.86 1nwb h ASP 14 CO 0.41 0.50 0.04 0.50 -1.72 0.00 0.00 179.24 178.98 1nwb h LYS 15 N 0.00 0.39 0.89 3.56 3.64 -1.90 0.71 116.57 123.86 1nwb h LYS 15 Ca -0.01 -0.10 -0.04 0.00 -1.27 0.00 0.00 60.65 59.23 1nwb h LYS 15 Cb 1.18 -0.05 0.00 0.00 -0.41 0.00 0.00 32.23 32.96 1nwb h LYS 15 CO 0.07 0.51 -0.46 0.00 -2.27 0.00 0.00 179.45 177.30 1nwb h ALA 16 N 0.86 -1.26 -0.36 5.00 0.00 -1.71 0.23 119.26 122.03 1nwb h ALA 16 Ca 0.07 -0.27 0.06 0.00 0.00 0.00 0.00 54.91 54.77 1nwb h ALA 16 Cb 0.31 0.53 -0.05 0.00 0.00 0.00 0.00 17.79 18.57 1nwb h ALA 16 CO 0.00 -1.21 0.05 0.28 0.00 0.00 0.00 179.25 178.37 1nwb h VAL 17 N -1.24 0.79 -0.37 0.00 2.07 -1.51 -1.89 116.25 114.09 1nwb h VAL 17 Ca -0.12 -0.05 0.08 0.00 0.82 0.00 0.00 66.70 67.42 1nwb h VAL 17 Cb 0.97 0.61 -0.08 0.00 -1.52 0.00 0.00 31.29 31.27 1nwb h VAL 17 CO 0.18 0.03 -0.17 -0.33 0.02 0.00 0.00 177.57 177.30 1nwb h GLU 18 N 0.16 -0.10 -0.74 1.57 5.08 0.66 0.30 114.58 121.51 1nwb h GLU 18 Ca 0.17 0.01 0.15 0.00 -1.00 0.00 0.00 59.36 58.69 1nwb h GLU 18 Cb 0.22 0.02 -0.14 0.00 0.50 0.00 0.00 28.75 29.35 1nwb h GLU 18 CO -0.25 -0.07 -0.14 1.49 -1.00 0.00 0.00 179.01 179.05 1nwb h GLU 19 N -0.10 0.02 -0.49 2.33 4.81 0.28 1.43 114.58 122.87 1nwb h GLU 19 Ca 0.18 -0.00 -0.09 0.00 -0.13 0.00 0.00 59.36 59.32 1nwb h GLU 19 Cb 0.38 -0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.74 1nwb h GLU 19 CO -0.44 0.01 -0.04 0.82 -0.73 0.00 0.00 179.01 178.64 1nwb h ILE 20 N 0.02 1.27 -0.60 2.32 5.03 -0.83 0.98 117.51 125.69 1nwb h ILE 20 Ca 0.37 -1.14 0.02 0.00 -0.12 0.00 0.00 64.86 63.98 1nwb h ILE 20 Cb 0.58 1.02 -0.03 0.00 -3.03 0.00 0.00 36.82 35.36 1nwb h ILE 20 CO -0.73 0.40 0.38 0.11 -0.68 0.00 0.00 178.15 177.63 1nwb h LYS 21 N 0.74 0.74 -0.04 2.37 1.57 0.34 0.40 116.57 122.69 1nwb h LYS 21 Ca 0.13 -0.04 -0.04 0.00 -1.87 0.00 0.00 60.65 58.83 1nwb h LYS 21 Cb 0.57 -0.17 0.00 0.00 0.08 0.00 0.00 32.23 32.71 1nwb h LYS 21 CO 0.03 0.49 -0.13 0.87 -0.57 0.00 0.00 179.45 180.15 1nwb h LYS 22 N 0.76 0.16 -0.11 3.15 1.57 0.20 0.11 116.57 122.40 1nwb h LYS 22 Ca 0.23 -0.11 0.04 0.00 -1.87 0.00 0.00 60.65 58.94 1nwb h LYS 22 Cb -0.03 0.02 -0.06 0.00 0.08 0.00 0.00 32.23 32.23 1nwb h LYS 22 CO -0.08 0.74 -0.38 0.28 -0.57 0.00 0.00 179.45 179.44 1nwb h VAL 23 N -0.40 0.20 -0.67 0.50 2.07 0.13 0.57 116.25 118.65 1nwb h VAL 23 Ca -0.00 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.52 1nwb h VAL 23 Cb 0.75 0.20 -0.03 0.00 -1.52 0.00 0.00 31.29 30.69 1nwb h VAL 23 CO 0.03 0.00 0.43 0.00 0.02 0.00 0.00 177.57 178.05 1nwb h ALA 24 N 0.22 0.85 -0.71 1.67 0.00 -0.27 -1.25 119.26 119.78 1nwb h ALA 24 Ca 0.08 -0.06 0.10 0.00 0.00 0.00 0.00 54.91 55.04 1nwb h ALA 24 Cb 0.60 -0.27 -0.05 0.00 0.00 0.00 0.00 17.79 18.07 1nwb h ALA 24 CO -0.37 0.29 0.47 1.96 0.00 0.00 0.00 179.25 181.60 1nwb h GLN 25 N 0.91 0.54 0.00 0.00 4.20 0.52 0.86 115.11 122.14 1nwb h GLN 25 Ca 0.24 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.92 1nwb h GLN 25 Cb -0.08 -0.12 0.00 0.00 0.30 0.00 0.00 27.48 27.58 1nwb h GLN 25 CO -0.05 0.36 0.00 -1.91 -0.67 0.00 0.00 178.83 176.56 1nwb n GLU 26 N -4.49 0.28 -0.05 1.46 2.13 0.18 -2.33 120.64 117.82 1nwb n GLU 26 Ca 0.12 0.04 0.02 0.00 0.66 0.00 0.00 57.16 58.00 1nwb n GLU 26 Cb 0.38 -1.50 0.05 0.00 0.27 0.00 0.00 31.44 30.63 1nwb n GLU 26 CO 0.00 0.00 0.00 0.09 -0.41 0.00 0.00 177.13 176.81 1nwb n ASN 27 N -1.34 2.19 -2.46 4.31 3.02 0.25 -4.96 115.26 116.28 1nwb n ASN 27 Ca 0.11 -1.89 -0.19 0.00 -0.03 0.00 0.00 54.58 52.58 1nwb n ASN 27 Cb 0.23 -0.07 0.02 0.00 -0.61 0.00 0.00 39.78 39.35 1nwb n ASN 27 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1nwb n ASN 28 N -0.10 -5.48 -4.90 6.41 2.85 0.29 -4.98 115.26 109.35 1nwb n ASN 28 Ca 0.04 -0.17 -0.34 0.00 -0.11 0.00 0.00 54.58 54.00 1nwb n ASN 28 Cb 0.28 -4.39 -0.05 0.00 1.24 0.00 0.00 39.78 36.86 1nwb n ASN 28 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1nwb s ILE 29 N -3.04 5.41 0.00 -1.44 1.01 0.13 -4.98 121.20 118.29 1nwb s ILE 29 Ca 0.18 -0.06 0.00 0.00 0.00 0.00 0.00 60.65 60.77 1nwb s ILE 29 Cb -0.08 -3.53 0.00 0.00 0.01 0.00 0.00 42.46 38.86 1nwb s ILE 29 CO 0.22 0.36 0.67 -0.62 0.00 0.00 0.00 174.94 175.57 1nwb n GLU 30 N 1.06 1.13 -2.94 2.79 1.02 -1.26 -3.96 120.64 118.48 1nwb n GLU 30 Ca -0.12 -0.90 -0.14 0.00 -0.02 0.00 0.00 57.16 55.98 1nwb n GLU 30 Cb 0.53 -0.85 0.01 0.00 -0.02 0.00 0.00 31.44 31.11 1nwb n GLU 30 CO 0.00 0.00 0.00 0.27 1.18 0.00 0.00 177.13 178.58 1nwb n ASN 31 N -0.23 -1.38 -4.82 1.62 6.94 -1.26 -4.75 115.26 111.38 1nwb n ASN 31 Ca 0.00 -3.15 -0.31 0.00 -0.02 0.00 0.00 54.58 51.10 1nwb n ASN 31 Cb 0.24 0.78 0.05 0.00 -2.36 0.00 0.00 39.78 38.49 1nwb n ASN 31 CO 0.00 0.00 0.00 -2.16 -1.03 0.00 0.00 177.26 174.07 1nwb s PRO 32 N -0.36 2.90 -0.20 -0.53 0.04 -1.26 -4.83 135.00 130.75 1nwb s PRO 32 Ca 0.32 0.94 0.00 0.00 0.04 0.00 0.00 61.00 62.31 1nwb s PRO 32 Cb 0.24 -1.99 0.05 0.00 0.04 0.00 0.00 34.50 32.84 1nwb s PRO 32 CO -0.15 -1.12 -0.07 0.42 0.04 0.00 0.00 177.00 176.12 1nwb s ILE 33 N -3.05 1.42 -0.36 0.56 1.01 -1.07 -0.87 121.20 118.83 1nwb s ILE 33 Ca 0.58 -0.93 -0.19 0.00 0.00 0.00 0.00 60.65 60.11 1nwb s ILE 33 Cb -0.14 -1.58 0.00 0.00 0.01 0.00 0.00 42.46 40.75 1nwb s ILE 33 CO 0.55 0.08 0.56 -0.22 0.00 0.00 0.00 174.94 175.91 1nwb s LEU 34 N 1.48 4.33 -0.25 2.97 2.96 0.12 -0.35 118.68 129.94 1nwb s LEU 34 Ca -0.02 0.01 -0.05 0.00 -0.22 0.00 0.00 54.13 53.85 1nwb s LEU 34 Cb -0.17 -2.66 -0.00 0.00 0.50 0.00 0.00 46.19 43.86 1nwb s LEU 34 CO -0.08 -0.54 0.02 -0.60 -1.32 0.00 0.00 176.35 173.84 1nwb s ARG 35 N 2.52 3.30 -0.39 1.98 3.52 -1.25 0.20 118.95 128.82 1nwb s ARG 35 Ca 0.21 -0.70 -0.20 0.00 -0.13 0.00 0.00 55.73 54.91 1nwb s ARG 35 Cb -0.15 -3.19 0.01 0.00 -1.56 0.00 0.00 34.95 30.06 1nwb s ARG 35 CO 0.14 -0.29 0.62 0.42 -0.81 0.00 0.00 175.30 175.38 1nwb s ILE 36 N 1.50 4.88 0.19 4.11 1.09 -0.61 -4.44 121.20 127.93 1nwb s ILE 36 Ca 0.04 0.33 0.10 0.00 -1.10 0.00 0.00 60.65 60.02 1nwb s ILE 36 Cb -0.16 -4.12 -0.04 0.00 -1.06 0.00 0.00 42.46 37.08 1nwb s ILE 36 CO -0.00 -0.43 -0.16 0.00 -0.10 0.00 0.00 174.94 174.26 1nwb s ARG 37 N 2.71 1.83 0.01 2.79 1.70 -1.26 -3.98 118.95 122.74 1nwb s ARG 37 Ca 0.23 -1.38 -0.24 0.00 -0.47 0.00 0.00 55.73 53.86 1nwb s ARG 37 Cb -0.14 -2.03 -0.05 0.00 -0.57 0.00 0.00 34.95 32.16 1nwb s ARG 37 CO 0.16 0.42 0.75 0.08 -1.08 0.00 0.00 175.30 175.63 1nwb s VAL 38 N -1.70 4.85 -0.67 4.99 1.01 -1.26 -3.70 120.40 123.91 1nwb s VAL 38 Ca 0.23 1.57 0.02 0.00 0.00 0.00 0.00 61.98 63.81 1nwb s VAL 38 Cb -0.08 -4.09 0.17 0.00 0.00 0.00 0.00 36.38 32.37 1nwb s VAL 38 CO 0.13 0.32 0.47 -0.69 0.00 0.00 0.00 175.10 175.33 1nwb s VAL 39 N 0.25 3.22 -0.66 2.92 1.01 -1.23 -4.97 120.40 120.95 1nwb s VAL 39 Ca 0.39 -3.69 -0.06 0.00 0.00 0.00 0.00 61.98 58.61 1nwb s VAL 39 Cb -0.20 -3.11 -0.13 0.00 0.00 0.00 0.00 36.38 32.94 1nwb s VAL 39 CO 0.21 -0.94 2.65 -0.81 0.00 0.00 0.00 175.10 176.21 1nwb n PRO 40 N 2.64 2.19 0.00 2.72 -0.04 -1.26 -4.18 135.00 137.07 1nwb n PRO 40 Ca 0.14 -1.30 0.00 0.00 -0.04 0.00 0.00 63.50 62.29 1nwb n PRO 40 Cb 0.35 -2.27 0.00 0.00 -0.04 0.00 0.00 33.50 31.54 1nwb n PRO 40 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1nwb n GLY 41 N 3.20 1.26 3.77 0.55 0.00 -1.26 -4.89 105.19 107.81 1nwb n GLY 41 Ca 0.47 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 46.11 1nwb n GLY 41 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1nwb s GLY 42 N -0.19 2.86 0.36 -0.02 0.00 0.12 -4.91 107.32 105.53 1nwb s GLY 42 Ca 0.00 1.08 0.06 0.00 0.00 0.00 0.00 44.72 45.87 1nwb s GLY 42 CO 0.00 1.60 1.89 0.00 0.00 0.00 0.00 173.10 176.60 1nwb n SER 44 N -4.28 1.41 -4.58 0.00 3.41 -1.26 -4.93 113.62 103.38 1nwb n SER 44 Ca 0.01 -0.05 -0.35 0.00 -0.26 0.00 0.00 58.87 58.22 1nwb n SER 44 Cb 0.25 0.42 -0.11 0.00 -0.26 0.00 0.00 64.21 64.52 1nwb n SER 44 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 1nwb s GLY 45 N -5.48 1.87 -0.39 5.00 0.00 -1.19 -5.00 107.32 102.13 1nwb s GLY 45 Ca -0.17 -0.88 -0.03 0.00 0.00 0.00 0.00 44.72 43.65 1nwb s GLY 45 CO 0.62 0.24 0.98 -0.11 0.00 0.00 0.00 173.10 174.83 1nwb s PHE 46 N 0.84 -0.74 0.53 1.90 -0.71 -1.26 0.13 117.98 118.68 1nwb s PHE 46 Ca 0.04 -0.21 0.07 0.00 -1.04 0.00 0.00 56.93 55.79 1nwb s PHE 46 Cb -0.14 0.14 0.06 0.00 -1.21 0.00 0.00 43.02 41.88 1nwb s PHE 46 CO 0.02 -0.57 0.73 -0.65 -1.34 0.00 0.00 175.22 173.42 1nwb s GLN 47 N 1.06 2.44 -0.29 1.99 -1.52 -1.26 -4.70 119.66 117.39 1nwb s GLN 47 Ca 0.24 -1.37 -0.16 0.00 -1.95 0.00 0.00 55.36 52.12 1nwb s GLN 47 Cb 0.08 -2.64 -0.03 0.00 -0.22 0.00 0.00 33.01 30.20 1nwb s GLN 47 CO -0.09 -0.70 0.44 0.71 -0.25 0.00 0.00 175.29 175.40 1nwb s TYR 48 N -2.61 3.23 0.56 0.91 1.51 -1.26 -3.48 117.35 116.21 1nwb s TYR 48 Ca 0.60 0.40 -0.10 0.00 -1.01 0.00 0.00 57.07 56.95 1nwb s TYR 48 Cb -0.08 -2.70 -0.05 0.00 -0.11 0.00 0.00 41.96 39.03 1nwb s TYR 48 CO 0.37 -0.33 0.95 0.00 -1.11 0.00 0.00 175.55 175.44 1nwb s ALA 49 N 2.21 3.18 0.49 3.71 0.00 -1.24 -4.75 121.76 125.36 1nwb s ALA 49 Ca 0.17 -0.15 0.07 0.00 0.00 0.00 0.00 51.96 52.05 1nwb s ALA 49 Cb -0.16 -2.95 0.02 0.00 0.00 0.00 0.00 23.12 20.03 1nwb s ALA 49 CO 0.11 -0.51 0.42 -1.64 0.00 0.00 0.00 175.76 174.14 1nwb s MET 50 N -4.85 2.36 0.00 0.00 1.00 -1.26 -4.01 119.30 112.53 1nwb s MET 50 Ca 0.54 -1.80 0.00 0.00 0.00 0.00 0.00 55.69 54.43 1nwb s MET 50 Cb -0.11 -2.25 0.00 0.00 0.00 0.00 0.00 34.83 32.47 1nwb s MET 50 CO 0.47 -0.46 0.00 0.41 0.00 0.00 0.00 175.02 175.44 1nwb n GLY 51 N -1.71 -1.22 2.76 -0.03 0.00 -1.26 -5.00 105.19 98.74 1nwb n GLY 51 Ca 0.02 -0.87 -0.20 0.00 0.00 0.00 0.00 46.02 44.98 1nwb n GLY 51 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1nwb s PHE 52 N -2.75 0.39 0.47 1.61 -0.71 -1.24 -4.10 117.98 111.64 1nwb s PHE 52 Ca 0.00 0.00 0.05 0.00 -1.04 0.00 0.00 56.93 55.95 1nwb s PHE 52 Cb 0.00 -0.58 -0.02 0.00 -1.21 0.00 0.00 43.02 41.21 1nwb s PHE 52 CO 0.00 -0.22 0.19 0.34 -1.34 0.00 0.00 175.22 174.19 1nwb s ASP 53 N 1.67 4.37 -0.29 1.98 -1.08 0.53 -4.84 116.67 119.00 1nwb s ASP 53 Ca -0.01 -1.28 0.20 0.00 -0.52 0.00 0.00 52.55 50.94 1nwb s ASP 53 Cb -0.13 0.01 0.48 0.00 -1.46 0.00 0.00 42.92 41.83 1nwb s ASP 53 CO -0.03 -0.77 1.09 0.47 0.52 0.00 0.00 175.17 176.45 1nwb n ASP 54 N -1.37 1.18 -3.53 -0.34 9.92 -1.26 -2.61 116.55 118.53 1nwb n ASP 54 Ca -0.06 -2.31 -0.13 0.00 -0.53 0.00 0.00 54.79 51.76 1nwb n ASP 54 Cb 0.65 -0.36 -0.05 0.00 -0.64 0.00 0.00 41.12 40.73 1nwb n ASP 54 CO 0.00 0.00 0.00 0.28 0.13 0.00 0.00 177.20 177.61 1nwb s THR 55 N -3.13 0.00 0.24 -3.53 -1.32 -1.26 -5.13 115.64 101.51 1nwb s THR 55 Ca 0.26 0.00 -0.02 0.00 -1.21 0.00 0.00 61.69 60.72 1nwb s THR 55 Cb 0.38 -1.00 -0.04 0.00 -1.51 0.00 0.00 72.50 70.33 1nwb s THR 55 CO -0.02 0.00 0.45 -0.69 -2.21 0.00 0.00 174.62 172.15 1nwb s VAL 56 N -1.69 5.15 0.46 5.08 1.01 -1.26 -5.06 120.40 124.09 1nwb s VAL 56 Ca -0.04 -0.26 0.07 0.00 0.00 0.00 0.00 61.98 61.75 1nwb s VAL 56 Cb -0.00 -3.74 0.02 0.00 0.00 0.00 0.00 36.38 32.65 1nwb s VAL 56 CO 0.01 -0.24 0.62 -1.61 0.00 0.00 0.00 175.10 173.89 1nwb s GLU 57 N -3.46 2.73 0.00 2.72 0.41 -1.26 -4.97 118.70 114.88 1nwb s GLU 57 Ca 0.40 -1.19 -0.03 0.00 -0.41 0.00 0.00 54.97 53.73 1nwb s GLU 57 Cb -0.11 -2.70 -0.15 0.00 -1.78 0.00 0.00 34.13 29.39 1nwb s GLU 57 CO 0.30 -0.40 2.86 -1.91 -0.49 0.00 0.00 175.26 175.62 1nwb n GLU 58 N -1.97 1.53 0.00 1.61 4.07 -1.26 -4.03 120.64 120.59 1nwb n GLU 58 Ca 0.09 -0.55 0.00 0.00 -0.06 0.00 0.00 57.16 56.64 1nwb n GLU 58 Cb 0.59 -1.56 0.00 0.00 -0.06 0.00 0.00 31.44 30.41 1nwb n GLU 58 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1nwb n GLY 59 N 2.07 0.18 3.05 8.31 0.00 -1.26 -5.15 105.19 112.39 1nwb n GLY 59 Ca 0.24 -0.42 -0.28 0.00 0.00 0.00 0.00 46.02 45.55 1nwb n GLY 59 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1nwb s ASP 60 N 0.00 2.36 -0.42 1.61 2.15 -1.26 -4.56 116.67 116.56 1nwb s ASP 60 Ca 0.00 -0.41 -0.27 0.00 0.43 0.00 0.00 52.55 52.30 1nwb s ASP 60 Cb 0.00 -1.06 -0.04 0.00 -0.30 0.00 0.00 42.92 41.52 1nwb s ASP 60 CO 0.00 0.02 2.10 -1.00 -0.17 0.00 0.00 175.17 176.12 1nwb s HIS 61 N 0.93 1.39 -0.14 -5.34 3.76 -1.26 -4.85 115.29 109.79 1nwb s HIS 61 Ca -0.08 0.94 -0.18 0.00 -0.15 0.00 0.00 55.06 55.59 1nwb s HIS 61 Cb -0.15 -3.90 -0.04 0.00 1.11 0.00 0.00 32.58 29.60 1nwb s HIS 61 CO -0.01 -2.94 0.48 0.54 -0.85 0.00 0.00 174.74 171.96 1nwb s VAL 62 N 9.39 5.17 -0.07 -0.90 0.11 -0.71 -3.88 120.40 129.51 1nwb s VAL 62 Ca 0.88 0.93 0.05 0.00 -2.93 0.00 0.00 61.98 60.91 1nwb s VAL 62 Cb -0.21 -3.81 -0.01 0.00 -1.53 0.00 0.00 36.38 30.81 1nwb s VAL 62 CO 0.29 0.29 -0.22 -0.36 -3.33 0.00 0.00 175.10 171.77 1nwb s PHE 63 N 0.89 2.54 -0.50 1.54 0.40 -0.27 -4.41 117.98 118.17 1nwb s PHE 63 Ca 0.25 -0.67 -0.21 0.00 -0.60 0.00 0.00 56.93 55.71 1nwb s PHE 63 Cb -0.15 -1.65 0.05 0.00 0.51 0.00 0.00 43.02 41.77 1nwb s PHE 63 CO 0.10 -0.18 0.70 -1.21 0.70 0.00 0.00 175.22 175.33 1nwb s GLU 64 N -0.12 3.21 0.00 0.44 2.02 -1.26 -2.05 118.70 120.94 1nwb s GLU 64 Ca -0.04 -0.61 0.00 0.00 0.02 0.00 0.00 54.97 54.34 1nwb s GLU 64 Cb -0.14 -4.05 0.00 0.00 0.10 0.00 0.00 34.13 30.04 1nwb s GLU 64 CO 0.04 -1.22 0.00 0.66 0.02 0.00 0.00 175.26 174.76 1nwb n TYR 65 N 6.49 -0.08 -1.02 1.61 4.01 0.18 -4.91 117.16 123.43 1nwb n TYR 65 Ca -0.03 0.00 -0.43 0.00 -0.16 0.00 0.00 57.90 57.27 1nwb n TYR 65 Cb 0.46 0.00 -0.07 0.00 -0.31 0.00 0.00 39.34 39.42 1nwb n TYR 65 CO 0.00 0.00 0.00 -3.47 -0.46 0.00 0.00 176.86 172.93 1nwb n ASP 66 N -0.08 2.15 -1.17 7.72 2.03 -1.26 -3.38 116.55 122.55 1nwb n ASP 66 Ca 0.00 -2.63 -0.08 0.00 0.52 0.00 0.00 54.79 52.59 1nwb n ASP 66 Cb 0.00 -0.98 0.01 0.00 -0.72 0.00 0.00 41.12 39.43 1nwb n ASP 66 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1nwb n GLY 67 N 4.69 0.18 3.21 0.27 0.00 -1.26 -5.03 105.19 107.25 1nwb n GLY 67 Ca 0.49 -0.47 -0.10 0.00 0.00 0.00 0.00 46.02 45.94 1nwb n GLY 67 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1nwb s VAL 68 N -2.66 0.12 0.02 1.61 1.01 -1.22 -4.53 120.40 114.75 1nwb s VAL 68 Ca 0.08 -0.97 0.08 0.00 0.00 0.00 0.00 61.98 61.17 1nwb s VAL 68 Cb -0.04 -1.14 -0.03 0.00 0.00 0.00 0.00 36.38 35.18 1nwb s VAL 68 CO 0.10 -0.54 -0.25 -0.54 0.00 0.00 0.00 175.10 173.88 1nwb s LYS 69 N -3.27 1.95 0.07 2.72 1.02 -0.05 0.50 119.74 122.67 1nwb s LYS 69 Ca 0.00 -1.03 0.05 0.00 0.02 0.00 0.00 55.97 55.02 1nwb s LYS 69 Cb 0.02 -2.04 -0.03 0.00 -0.52 0.00 0.00 37.83 35.26 1nwb s LYS 69 CO -0.08 0.53 -0.15 0.08 -0.92 0.00 0.00 175.35 174.82 1nwb s VAL 70 N -0.77 1.18 0.01 3.17 1.01 -0.87 0.11 120.40 124.24 1nwb s VAL 70 Ca 0.12 -1.27 -0.08 0.00 0.00 0.00 0.00 61.98 60.74 1nwb s VAL 70 Cb -0.10 -1.11 0.00 0.00 0.00 0.00 0.00 36.38 35.17 1nwb s VAL 70 CO 0.02 -0.16 0.16 0.68 0.00 0.00 0.00 175.10 175.79 1nwb s VAL 71 N -1.18 0.09 -0.11 2.92 -7.23 0.52 -1.12 120.40 114.29 1nwb s VAL 71 Ca -0.00 -0.76 -0.04 0.00 -1.81 0.00 0.00 61.98 59.36 1nwb s VAL 71 Cb -0.10 -0.59 0.06 0.00 0.56 0.00 0.00 36.38 36.31 1nwb s VAL 71 CO 0.02 -0.42 0.22 -0.63 -0.31 0.00 0.00 175.10 173.99 1nwb s ILE 72 N -1.75 -0.34 0.90 -0.62 1.01 -1.25 -1.57 121.20 117.58 1nwb s ILE 72 Ca -0.12 0.30 -0.17 0.00 0.00 0.00 0.00 60.65 60.67 1nwb s ILE 72 Cb -0.05 -0.38 -0.15 0.00 0.01 0.00 0.00 42.46 41.88 1nwb s ILE 72 CO 0.00 0.13 -0.68 0.47 0.00 0.00 0.00 174.94 174.85 1nwb n ASP 73 N 5.27 -5.53 0.24 3.58 9.92 -1.26 -4.26 116.55 124.51 1nwb n ASP 73 Ca -0.07 0.25 0.14 0.00 -0.53 0.00 0.00 54.79 54.58 1nwb n ASP 73 Cb 0.50 -0.75 0.42 0.00 -0.64 0.00 0.00 41.12 40.64 1nwb n ASP 73 CO 0.00 0.00 0.00 1.55 0.13 0.00 0.00 177.20 178.88 1nwb h PRO 74 N -0.82 0.00 0.00 -0.24 0.13 -1.98 0.66 132.00 129.75 1nwb h PRO 74 Ca -0.42 0.00 -0.28 0.00 -0.87 0.00 0.00 66.00 64.43 1nwb h PRO 74 Cb 1.29 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.37 1nwb h PRO 74 CO 0.25 0.04 -1.57 0.74 -0.23 0.00 0.00 178.00 177.23 1nwb h PHE 75 N 0.00 0.00 0.00 1.56 0.04 -1.98 -3.34 116.94 113.23 1nwb h PHE 75 Ca -0.00 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.77 1nwb h PHE 75 Cb 0.78 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.93 1nwb h PHE 75 CO 0.00 1.00 -0.86 0.66 -0.60 0.00 0.00 178.31 178.50 1nwb h SER 76 N 0.00 0.00 -0.20 2.17 4.64 -1.86 -3.36 113.55 114.94 1nwb h SER 76 Ca -0.23 -0.06 0.04 0.00 -0.47 0.00 0.00 61.79 61.06 1nwb h SER 76 Cb 1.97 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 64.02 1nwb h SER 76 CO 0.09 0.03 -0.02 -0.03 -0.87 0.00 0.00 176.83 176.03 1nwb h MET 77 N 0.00 0.03 0.00 4.77 4.05 -0.98 0.29 114.93 123.10 1nwb h MET 77 Ca 0.00 -0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.42 1nwb h MET 77 Cb 0.93 -0.01 0.00 0.00 -0.80 0.00 0.00 31.60 31.73 1nwb h MET 77 CO 0.00 0.02 0.00 -0.35 0.23 0.00 0.00 176.91 176.81 1nwb n PRO 78 N -5.16 0.75 -0.01 0.39 -0.04 -1.26 -1.70 135.00 127.98 1nwb n PRO 78 Ca -0.02 0.00 0.07 0.00 -0.04 0.00 0.00 63.50 63.50 1nwb n PRO 78 Cb 0.11 -1.44 -0.11 0.00 -0.04 0.00 0.00 33.50 32.03 1nwb n PRO 78 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1nwb n TYR 79 N -0.94 0.00 -2.63 0.54 4.02 0.16 -4.61 117.16 113.70 1nwb n TYR 79 Ca 0.16 0.00 -0.11 0.00 -0.01 0.00 0.00 57.90 57.94 1nwb n TYR 79 Cb 0.07 -0.31 0.03 0.00 -0.02 0.00 0.00 39.34 39.11 1nwb n TYR 79 CO 0.00 0.00 0.00 1.33 -1.01 0.00 0.00 176.86 177.18 1nwb n VAL 80 N -1.97 1.35 -3.93 -0.72 0.24 0.78 -5.08 118.33 109.00 1nwb n VAL 80 Ca -0.02 -3.39 -0.37 0.00 -2.04 0.00 0.00 64.34 58.52 1nwb n VAL 80 Cb 0.35 0.39 -0.06 0.00 -1.47 0.00 0.00 33.84 33.05 1nwb n VAL 80 CO 0.00 0.00 0.00 0.21 -2.14 0.00 0.00 176.83 174.90 1nwb s ASN 81 N -3.35 6.27 -1.11 -1.34 3.84 -0.69 -4.52 114.94 114.04 1nwb s ASN 81 Ca 0.32 0.43 -0.20 0.00 0.21 0.00 0.00 52.86 53.62 1nwb s ASN 81 Cb 0.42 -2.01 -0.00 0.00 -0.55 0.00 0.00 41.25 39.11 1nwb s ASN 81 CO -0.01 0.40 0.78 0.61 -2.79 0.00 0.00 177.10 176.09 1nwb n GLY 82 N 1.96 -1.01 3.31 1.21 0.00 0.52 -4.99 105.19 106.19 1nwb n GLY 82 Ca -0.20 0.46 -0.11 0.00 0.00 0.00 0.00 46.02 46.17 1nwb n GLY 82 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1nwb s ALA 83 N -3.42 -0.92 -0.16 4.61 0.00 -1.26 -4.83 121.76 115.77 1nwb s ALA 83 Ca 0.44 0.04 -0.08 0.00 0.00 0.00 0.00 51.96 52.36 1nwb s ALA 83 Cb -0.16 0.57 -0.04 0.00 0.00 0.00 0.00 23.12 23.48 1nwb s ALA 83 CO 0.87 -0.58 0.12 -1.83 0.00 0.00 0.00 175.76 174.34 1nwb s GLU 84 N -3.38 3.81 -0.28 0.00 -1.05 -1.17 -1.66 118.70 114.96 1nwb s GLU 84 Ca 0.00 -0.22 0.03 0.00 -0.15 0.00 0.00 54.97 54.64 1nwb s GLU 84 Cb 0.01 -3.27 0.07 0.00 -0.44 0.00 0.00 34.13 30.51 1nwb s GLU 84 CO -0.09 0.50 -0.05 -1.17 0.95 0.00 0.00 175.26 175.39 1nwb s LEU 85 N -0.22 3.75 -0.54 1.83 2.96 -0.87 -0.93 118.68 124.66 1nwb s LEU 85 Ca 0.10 -1.61 -0.17 0.00 -0.22 0.00 0.00 54.13 52.23 1nwb s LEU 85 Cb -0.12 -1.53 0.11 0.00 0.50 0.00 0.00 46.19 45.15 1nwb s LEU 85 CO 0.01 -0.26 0.56 -0.62 -1.32 0.00 0.00 176.35 174.72 1nwb s ASP 86 N 1.07 6.18 -0.44 3.68 -1.08 0.11 -3.06 116.67 123.14 1nwb s ASP 86 Ca -0.02 -1.53 -0.25 0.00 -0.52 0.00 0.00 52.55 50.22 1nwb s ASP 86 Cb -0.20 -2.24 0.02 0.00 -1.46 0.00 0.00 42.92 39.05 1nwb s ASP 86 CO -0.06 -0.90 0.91 -0.47 0.52 0.00 0.00 175.17 175.16 1nwb s TYR 87 N 2.02 2.96 0.45 -5.34 5.04 -1.26 -2.33 117.35 118.89 1nwb s TYR 87 Ca 0.07 0.44 -0.23 0.00 -2.44 0.00 0.00 57.07 54.91 1nwb s TYR 87 Cb -0.26 -3.87 -0.08 0.00 0.35 0.00 0.00 41.96 38.09 1nwb s TYR 87 CO 0.05 -1.03 1.10 0.08 -1.34 0.00 0.00 175.55 174.41 1nwb s VAL 88 N 3.65 3.43 -0.14 3.14 1.01 0.25 -4.15 120.40 127.59 1nwb s VAL 88 Ca 0.36 1.04 -0.00 0.00 0.00 0.00 0.00 61.98 63.38 1nwb s VAL 88 Cb -0.11 -3.51 0.03 0.00 0.00 0.00 0.00 36.38 32.79 1nwb s VAL 88 CO 0.24 -0.04 -0.09 -0.69 0.00 0.00 0.00 175.10 174.52 1nwb s VAL 89 N -1.66 1.23 0.12 2.92 1.01 -1.26 -0.91 120.40 121.85 1nwb s VAL 89 Ca 0.62 -0.51 -0.09 0.00 0.00 0.00 0.00 61.98 62.01 1nwb s VAL 89 Cb -0.24 -1.26 0.03 0.00 0.00 0.00 0.00 36.38 34.91 1nwb s VAL 89 CO 0.30 0.32 0.42 0.47 0.00 0.00 0.00 175.10 176.61 1nwb n ASP 90 N 4.87 -0.87 0.00 3.32 8.00 -0.97 -4.91 116.55 125.98 1nwb n ASP 90 Ca -0.14 -1.52 0.00 0.00 0.71 0.00 0.00 54.79 53.84 1nwb n ASP 90 Cb 0.49 1.43 0.00 0.00 -0.02 0.00 0.00 41.12 43.02 1nwb n ASP 90 CO 0.00 0.00 0.00 0.33 -0.39 0.00 0.00 177.20 177.14 1nwb n PHE 91 N -0.30 0.00 0.15 1.24 7.35 -1.26 -0.49 117.46 124.16 1nwb n PHE 91 Ca -0.02 0.00 0.04 0.00 -0.76 0.00 0.00 57.45 56.71 1nwb n PHE 91 Cb 0.26 0.00 0.21 0.00 0.35 0.00 0.00 39.48 40.30 1nwb n PHE 91 CO 0.00 0.00 0.00 -1.33 -0.76 0.00 0.00 176.76 174.67 1nwb n MET 92 N 9.72 2.83 0.00 -4.13 2.81 -1.26 -4.81 117.12 122.29 1nwb n MET 92 Ca 0.00 -1.64 0.00 0.00 -1.81 0.00 0.00 57.70 54.25 1nwb n MET 92 Cb 0.00 -1.77 0.00 0.00 -0.71 0.00 0.00 33.22 30.74 1nwb n MET 92 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1nwb n GLY 93 N 0.53 -0.66 0.00 3.03 0.00 0.36 -5.19 105.19 103.25 1nwb n GLY 93 Ca 0.15 0.56 0.00 0.00 0.00 0.00 0.00 46.02 46.73 1nwb n GLY 93 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1nwb n GLY 94 N 0.00 -0.53 2.74 -0.02 0.00 -1.11 -2.29 105.19 103.98 1nwb n GLY 94 Ca 0.00 -0.84 -0.20 0.00 0.00 0.00 0.00 46.02 44.99 1nwb n GLY 94 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1nwb s GLY 95 N 0.00 0.13 -0.17 -0.02 0.00 -0.09 -4.81 107.32 102.36 1nwb s GLY 95 Ca 0.00 0.22 -0.29 0.00 0.00 0.00 0.00 44.72 44.65 1nwb s GLY 95 CO 0.00 1.77 1.19 -1.36 0.00 0.00 0.00 173.10 174.70 1nwb s PHE 96 N 2.25 3.03 -0.07 1.90 0.08 -1.26 0.87 117.98 124.78 1nwb s PHE 96 Ca 0.04 1.17 0.01 0.00 0.12 0.00 0.00 56.93 58.27 1nwb s PHE 96 Cb -0.14 -3.42 0.02 0.00 -0.57 0.00 0.00 43.02 38.90 1nwb s PHE 96 CO -0.08 -1.29 -0.10 0.99 -0.10 0.00 0.00 175.22 174.64 1nwb s THR 97 N 3.24 1.03 -0.12 0.64 2.01 -0.98 -4.73 115.64 116.73 1nwb s THR 97 Ca 0.52 -0.38 0.01 0.00 0.31 0.00 0.00 61.69 62.14 1nwb s THR 97 Cb -0.20 -0.97 0.02 0.00 0.01 0.00 0.00 72.50 71.35 1nwb s THR 97 CO 0.13 0.34 -0.13 -0.51 -0.69 0.00 0.00 174.62 173.76 1nwb s ILE 98 N 0.94 1.37 -0.19 1.82 2.07 -1.26 0.07 121.20 126.02 1nwb s ILE 98 Ca -0.10 -0.54 -0.08 0.00 -1.41 0.00 0.00 60.65 58.52 1nwb s ILE 98 Cb -0.15 -1.29 -0.04 0.00 0.13 0.00 0.00 42.46 41.11 1nwb s ILE 98 CO 0.00 0.42 0.08 -0.60 -1.91 0.00 0.00 174.94 172.93 1nwb s ARG 99 N 1.25 4.03 0.07 3.50 3.00 -0.11 -5.01 118.95 125.68 1nwb s ARG 99 Ca -0.02 -0.31 0.08 0.00 -1.00 0.00 0.00 55.73 54.48 1nwb s ARG 99 Cb -0.14 -3.27 -0.03 0.00 0.00 0.00 0.00 34.95 31.51 1nwb s ARG 99 CO -0.05 0.27 -0.22 -0.80 0.00 0.00 0.00 175.30 174.51 1nwb s ASN 100 N 0.39 2.62 0.00 -2.12 -0.87 -1.26 -3.07 114.94 110.63 1nwb s ASN 100 Ca 0.04 -0.60 0.24 0.00 -1.57 0.00 0.00 52.86 50.98 1nwb s ASN 100 Cb -0.12 -0.19 1.43 0.00 -0.02 0.00 0.00 41.25 42.35 1nwb s ASN 100 CO -0.00 0.14 1.80 -0.81 -2.57 0.00 0.00 177.10 175.65