#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 0.49 -1.52 0.03 1.13 -1.26 -5.15 117.38 111.11 1nwb n GLN 2 Ca 0.00 -1.30 -0.32 0.00 -1.94 0.00 0.00 57.00 53.44 1nwb n GLN 2 Cb 0.00 0.87 0.07 0.00 0.11 0.00 0.00 30.24 31.29 1nwb n GLN 2 CO 0.00 0.00 0.00 -1.83 -1.44 0.00 0.00 177.06 173.79 1nwb s GLU 3 N -2.56 2.50 -0.87 -1.09 -1.05 -1.26 -4.91 118.70 109.47 1nwb s GLU 3 Ca 0.11 1.34 -0.25 0.00 -0.15 0.00 0.00 54.97 56.02 1nwb s GLU 3 Cb 0.01 -1.92 0.01 0.00 -0.44 0.00 0.00 34.13 31.79 1nwb s GLU 3 CO 0.08 -1.47 1.59 -1.14 0.95 0.00 0.00 175.26 175.26 1nwb s GLN 4 N -4.39 3.11 0.05 -4.83 0.74 -1.26 -4.96 119.66 108.12 1nwb s GLN 4 Ca 0.65 -0.47 -0.30 0.00 0.05 0.00 0.00 55.36 55.29 1nwb s GLN 4 Cb -0.20 -4.87 -0.05 0.00 1.10 0.00 0.00 33.01 28.99 1nwb s GLN 4 CO 0.47 -2.55 1.17 0.00 -0.55 0.00 0.00 175.29 173.84 1nwb s ALA 5 N 6.95 3.36 -0.30 1.58 0.00 -1.26 -4.71 121.76 127.39 1nwb s ALA 5 Ca 0.52 0.80 -0.19 0.00 0.00 0.00 0.00 51.96 53.09 1nwb s ALA 5 Cb -0.05 -3.43 0.20 0.00 0.00 0.00 0.00 23.12 19.83 1nwb s ALA 5 CO 0.03 -0.42 1.30 -1.14 0.00 0.00 0.00 175.76 175.52 1nwb s GLN 6 N 1.11 0.07 -0.48 0.00 0.74 -1.26 -5.12 119.66 114.72 1nwb s GLN 6 Ca 0.58 0.11 -0.06 0.00 0.05 0.00 0.00 55.36 56.04 1nwb s GLN 6 Cb -0.28 0.02 0.13 0.00 1.10 0.00 0.00 33.01 33.98 1nwb s GLN 6 CO 0.29 -0.01 0.32 -1.14 -0.55 0.00 0.00 175.29 174.20 1nwb s GLN 7 N 0.72 2.36 0.71 1.67 0.74 -1.26 -4.13 119.66 120.47 1nwb s GLN 7 Ca -0.03 -1.90 -0.11 0.00 0.05 0.00 0.00 55.36 53.37 1nwb s GLN 7 Cb -0.03 -3.80 0.02 0.00 1.10 0.00 0.00 33.01 30.29 1nwb s GLN 7 CO -0.12 -1.15 1.06 -0.06 -0.55 0.00 0.00 175.29 174.47 1nwb s PHE 8 N 1.07 3.07 -0.24 1.67 0.08 -1.26 -4.97 117.98 117.40 1nwb s PHE 8 Ca 0.08 1.40 -0.29 0.00 0.12 0.00 0.00 56.93 58.24 1nwb s PHE 8 Cb -0.24 -2.91 -0.01 0.00 -0.57 0.00 0.00 43.02 39.30 1nwb s PHE 8 CO -0.03 -1.30 1.33 0.42 -0.10 0.00 0.00 175.22 175.55 1nwb s ILE 9 N -3.05 4.12 -0.28 0.64 -1.09 -1.26 -4.97 121.20 115.32 1nwb s ILE 9 Ca 0.58 1.31 -0.15 0.00 -2.23 0.00 0.00 60.65 60.16 1nwb s ILE 9 Cb -0.14 -4.03 0.08 0.00 -1.58 0.00 0.00 42.46 36.79 1nwb s ILE 9 CO 0.55 -0.33 0.67 0.12 -1.23 0.00 0.00 174.94 174.73 1nwb s PHE 10 N 4.16 -1.06 -0.08 3.97 2.19 -1.26 -0.84 117.98 125.04 1nwb s PHE 10 Ca 0.58 2.11 -0.01 0.00 0.33 0.00 0.00 56.93 59.94 1nwb s PHE 10 Cb -0.20 0.63 0.03 0.00 -1.31 0.00 0.00 43.02 42.17 1nwb s PHE 10 CO 0.21 -0.53 -0.03 0.15 1.83 0.00 0.00 175.22 176.85 1nwb s LYS 11 N 1.71 0.98 0.00 10.12 1.02 -1.22 -5.04 119.74 127.31 1nwb s LYS 11 Ca -0.10 -0.05 0.03 0.00 0.02 0.00 0.00 55.97 55.87 1nwb s LYS 11 Cb -0.06 -1.18 -0.03 0.00 -0.52 0.00 0.00 37.83 36.04 1nwb s LYS 11 CO -0.20 -0.26 -0.07 0.54 -0.92 0.00 0.00 175.35 174.45 1nwb s VAL 12 N 1.73 3.66 0.31 3.17 0.11 -1.26 -3.53 120.40 124.58 1nwb s VAL 12 Ca 0.03 -0.78 -0.30 0.00 -2.93 0.00 0.00 61.98 58.00 1nwb s VAL 12 Cb -0.13 -2.59 -0.12 0.00 -1.53 0.00 0.00 36.38 32.01 1nwb s VAL 12 CO -0.05 0.39 1.52 0.35 -3.33 0.00 0.00 175.10 173.98 1nwb n THR 13 N 1.54 1.31 -0.41 5.04 -2.24 -1.11 -4.79 114.28 113.62 1nwb n THR 13 Ca -0.15 -0.33 0.36 0.00 -2.27 0.00 0.00 64.05 61.66 1nwb n THR 13 Cb 0.53 -1.86 0.70 0.00 -2.10 0.00 0.00 70.33 67.59 1nwb n THR 13 CO 0.00 0.00 0.00 -0.78 -0.57 0.00 0.00 175.07 173.72 1nwb h ASP 14 N 4.11 0.12 -0.40 3.42 3.58 -1.98 1.39 116.42 126.66 1nwb h ASP 14 Ca -0.47 0.04 -0.05 0.00 0.42 0.00 0.00 57.03 56.96 1nwb h ASP 14 Cb 1.24 0.02 -0.02 0.00 1.72 0.00 0.00 39.33 42.30 1nwb h ASP 14 CO 0.74 -0.01 0.05 0.50 -2.88 0.00 0.00 179.24 177.64 1nwb h LYS 15 N 0.09 0.68 -0.50 0.28 1.63 -1.90 0.45 116.57 117.30 1nwb h LYS 15 Ca 0.68 -0.19 0.06 0.00 -0.85 0.00 0.00 60.65 60.35 1nwb h LYS 15 Cb 2.43 -0.07 -0.05 0.00 -0.60 0.00 0.00 32.23 33.93 1nwb h LYS 15 CO -0.13 0.73 0.20 0.00 -3.45 0.00 0.00 179.45 176.80 1nwb h ALA 16 N 0.91 0.62 -0.27 5.00 0.00 0.16 0.54 119.26 126.22 1nwb h ALA 16 Ca 0.12 0.05 -0.07 0.00 0.00 0.00 0.00 54.91 55.01 1nwb h ALA 16 Cb 0.40 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 1nwb h ALA 16 CO 0.01 -0.19 -0.12 0.28 0.00 0.00 0.00 179.25 179.24 1nwb h VAL 17 N 0.39 1.29 -0.54 0.00 2.07 -1.14 -2.78 116.25 115.55 1nwb h VAL 17 Ca 0.23 -1.19 0.06 0.00 0.82 0.00 0.00 66.70 66.63 1nwb h VAL 17 Cb 0.22 1.50 -0.03 0.00 -1.52 0.00 0.00 31.29 31.46 1nwb h VAL 17 CO -0.22 0.38 0.36 -0.08 0.02 0.00 0.00 177.57 178.03 1nwb h GLU 18 N 0.30 0.46 -0.43 1.57 4.81 0.75 0.51 114.58 122.55 1nwb h GLU 18 Ca 0.06 -0.03 0.08 0.00 -0.13 0.00 0.00 59.36 59.35 1nwb h GLU 18 Cb 0.62 -0.10 -0.02 0.00 0.63 0.00 0.00 28.75 29.88 1nwb h GLU 18 CO 0.04 0.30 0.30 1.49 -0.73 0.00 0.00 179.01 180.40 1nwb h GLU 19 N 0.47 0.22 -0.15 1.92 4.57 0.34 0.24 114.58 122.18 1nwb h GLU 19 Ca 0.23 -0.01 -0.21 0.00 -1.18 0.00 0.00 59.36 58.19 1nwb h GLU 19 Cb 0.33 -0.05 0.01 0.00 -0.16 0.00 0.00 28.75 28.87 1nwb h GLU 19 CO -0.06 0.15 -0.75 0.82 -1.18 0.00 0.00 179.01 177.98 1nwb h ILE 20 N 0.23 1.30 -0.94 2.32 5.03 -0.92 -1.64 117.51 122.89 1nwb h ILE 20 Ca 0.20 -1.99 0.19 0.00 -0.12 0.00 0.00 64.86 63.14 1nwb h ILE 20 Cb 0.49 1.98 -0.11 0.00 -3.03 0.00 0.00 36.82 36.15 1nwb h ILE 20 CO -0.04 0.62 0.52 0.11 -0.68 0.00 0.00 178.15 178.69 1nwb h LYS 21 N 0.50 0.62 0.03 2.37 6.56 -0.75 1.81 116.57 127.71 1nwb h LYS 21 Ca -0.04 -0.04 -0.00 0.00 -1.06 0.00 0.00 60.65 59.51 1nwb h LYS 21 Cb 1.37 -0.14 0.00 0.00 -0.57 0.00 0.00 32.23 32.89 1nwb h LYS 21 CO 0.15 0.41 -0.02 -0.22 -2.06 0.00 0.00 179.45 177.72 1nwb h LYS 22 N 0.64 -0.04 -0.96 3.15 3.64 -1.40 0.30 116.57 121.90 1nwb h LYS 22 Ca 0.55 0.00 0.15 0.00 -1.27 0.00 0.00 60.65 60.07 1nwb h LYS 22 Cb 0.88 0.01 -0.08 0.00 -0.41 0.00 0.00 32.23 32.62 1nwb h LYS 22 CO -0.41 0.62 0.61 0.28 -2.27 0.00 0.00 179.45 178.28 1nwb h VAL 23 N -0.80 0.84 -0.00 2.00 2.07 -0.25 0.12 116.25 120.22 1nwb h VAL 23 Ca -0.00 -0.28 -0.20 0.00 0.82 0.00 0.00 66.70 67.03 1nwb h VAL 23 Cb 0.69 -0.06 0.02 0.00 -1.52 0.00 0.00 31.29 30.42 1nwb h VAL 23 CO 0.01 0.15 -0.79 0.00 0.02 0.00 0.00 177.57 176.96 1nwb h ALA 24 N 1.58 0.10 -0.77 1.67 0.00 0.27 -3.16 119.26 118.96 1nwb h ALA 24 Ca 0.50 -0.62 0.14 0.00 0.00 0.00 0.00 54.91 54.92 1nwb h ALA 24 Cb 0.68 0.04 -0.09 0.00 0.00 0.00 0.00 17.79 18.42 1nwb h ALA 24 CO -0.26 0.49 0.33 1.96 0.00 0.00 0.00 179.25 181.77 1nwb h GLN 25 N 0.11 0.48 0.00 0.00 4.20 0.14 1.45 115.11 121.48 1nwb h GLN 25 Ca -0.10 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.58 1nwb h GLN 25 Cb 1.47 -0.11 0.00 0.00 0.30 0.00 0.00 27.48 29.14 1nwb h GLN 25 CO 0.15 0.32 0.00 -1.91 -0.67 0.00 0.00 178.83 176.72 1nwb n GLU 26 N -4.96 0.18 -0.00 1.46 0.00 0.25 -1.56 120.64 116.00 1nwb n GLU 26 Ca 0.14 0.15 0.00 0.00 0.00 0.00 0.00 57.16 57.46 1nwb n GLU 26 Cb 0.40 -1.50 0.01 0.00 0.00 0.00 0.00 31.44 30.35 1nwb n GLU 26 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.13 177.22 1nwb n ASN 27 N -1.35 1.49 -4.01 4.31 3.02 0.38 -4.99 115.26 114.11 1nwb n ASN 27 Ca 0.07 -1.44 -0.31 0.00 -0.03 0.00 0.00 54.58 52.87 1nwb n ASN 27 Cb 0.15 -0.01 0.00 0.00 -0.61 0.00 0.00 39.78 39.32 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 -0.16 -3.38 -4.87 6.41 5.15 0.40 -4.93 115.26 113.88 1nwb n ASN 28 Ca 0.01 -0.90 -0.37 0.00 -0.60 0.00 0.00 54.58 52.72 1nwb n ASN 28 Cb 0.12 -3.39 -0.06 0.00 -0.53 0.00 0.00 39.78 35.92 1nwb n ASN 28 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 1nwb s ILE 29 N -3.42 5.46 -0.94 -1.44 1.01 -0.20 -4.97 121.20 116.71 1nwb s ILE 29 Ca 0.55 0.27 0.09 0.00 0.00 0.00 0.00 60.65 61.55 1nwb s ILE 29 Cb -0.29 -3.43 0.14 0.00 0.01 0.00 0.00 42.46 38.89 1nwb s ILE 29 CO 0.87 0.60 0.96 1.21 0.00 0.00 0.00 174.94 178.58 1nwb n GLU 30 N 2.07 1.35 -2.94 2.79 2.13 -1.26 -4.53 120.64 120.26 1nwb n GLU 30 Ca -0.19 -1.41 -0.14 0.00 0.66 0.00 0.00 57.16 56.08 1nwb n GLU 30 Cb 0.55 -1.19 0.02 0.00 0.27 0.00 0.00 31.44 31.09 1nwb n GLU 30 CO 0.00 0.00 0.00 -1.71 -0.41 0.00 0.00 177.13 175.01 1nwb n ASN 31 N 0.41 -1.28 -4.64 4.31 2.85 -1.26 -4.92 115.26 110.73 1nwb n ASN 31 Ca 0.07 -3.21 -0.43 0.00 -0.11 0.00 0.00 54.58 50.90 1nwb n ASN 31 Cb 0.29 0.79 -0.02 0.00 1.24 0.00 0.00 39.78 42.07 1nwb n ASN 31 CO 0.00 0.00 0.00 -2.16 -2.11 0.00 0.00 177.26 172.99 1nwb s PRO 32 N -0.49 3.98 -0.60 1.20 0.04 -1.26 -4.95 135.00 132.92 1nwb s PRO 32 Ca 0.32 1.40 -0.10 0.00 0.04 0.00 0.00 61.00 62.66 1nwb s PRO 32 Cb 0.26 -3.87 0.15 0.00 0.04 0.00 0.00 34.50 31.08 1nwb s PRO 32 CO -0.13 -1.03 0.49 0.42 0.04 0.00 0.00 177.00 176.78 1nwb s ILE 33 N 4.24 4.53 0.05 0.56 1.01 -1.26 -3.35 121.20 126.99 1nwb s ILE 33 Ca 0.57 -2.20 -0.15 0.00 0.00 0.00 0.00 60.65 58.88 1nwb s ILE 33 Cb -0.19 -3.92 -0.06 0.00 0.01 0.00 0.00 42.46 38.30 1nwb s ILE 33 CO 0.22 -0.87 0.46 -0.76 0.00 0.00 0.00 174.94 173.99 1nwb s LEU 34 N 0.76 4.45 -0.00 2.97 2.01 -1.07 -3.88 118.68 123.93 1nwb s LEU 34 Ca 0.11 1.02 0.02 0.00 0.01 0.00 0.00 54.13 55.29 1nwb s LEU 34 Cb -0.21 -2.79 -0.04 0.00 0.01 0.00 0.00 46.19 43.16 1nwb s LEU 34 CO -0.03 0.27 -0.00 0.00 1.01 0.00 0.00 176.35 177.59 1nwb s ARG 35 N -1.31 2.77 -0.29 1.70 1.70 -1.26 -1.22 118.95 121.05 1nwb s ARG 35 Ca 0.28 -0.62 -0.09 0.00 -0.47 0.00 0.00 55.73 54.83 1nwb s ARG 35 Cb -0.17 -2.66 -0.02 0.00 -0.57 0.00 0.00 34.95 31.54 1nwb s ARG 35 CO 0.16 0.62 0.13 0.42 -1.08 0.00 0.00 175.30 175.56 1nwb s ILE 36 N -1.08 4.59 0.21 4.99 1.09 -0.15 -4.24 121.20 126.61 1nwb s ILE 36 Ca 0.19 -0.30 -0.05 0.00 -1.10 0.00 0.00 60.65 59.40 1nwb s ILE 36 Cb -0.11 -3.28 -0.03 0.00 -1.06 0.00 0.00 42.46 37.98 1nwb s ILE 36 CO 0.10 0.16 0.23 -0.60 -0.10 0.00 0.00 174.94 174.73 1nwb s ARG 37 N 1.63 1.29 0.39 2.79 3.52 -1.26 -2.44 118.95 124.87 1nwb s ARG 37 Ca 0.05 -1.50 -0.23 0.00 -0.13 0.00 0.00 55.73 53.92 1nwb s ARG 37 Cb -0.16 0.33 -0.11 0.00 -1.56 0.00 0.00 34.95 33.45 1nwb s ARG 37 CO 0.06 -0.46 0.95 0.08 -0.81 0.00 0.00 175.30 175.12 1nwb s VAL 38 N -4.11 4.30 -0.44 7.11 1.01 -1.26 -3.42 120.40 123.59 1nwb s VAL 38 Ca 0.33 1.61 -0.06 0.00 0.00 0.00 0.00 61.98 63.86 1nwb s VAL 38 Cb 0.05 -3.76 0.11 0.00 0.00 0.00 0.00 36.38 32.78 1nwb s VAL 38 CO 0.10 -0.14 0.27 -0.69 0.00 0.00 0.00 175.10 174.65 1nwb s VAL 39 N -1.96 3.80 -1.22 2.92 1.01 -1.25 -4.86 120.40 118.84 1nwb s VAL 39 Ca 0.58 -1.85 -0.08 0.00 0.00 0.00 0.00 61.98 60.63 1nwb s VAL 39 Cb -0.13 -3.52 -0.07 0.00 0.00 0.00 0.00 36.38 32.66 1nwb s VAL 39 CO 0.17 -0.70 2.49 -0.81 0.00 0.00 0.00 175.10 176.25 1nwb n PRO 40 N 4.77 2.79 -2.89 2.72 -0.04 -1.26 -4.27 135.00 136.82 1nwb n PRO 40 Ca -0.06 -1.77 -0.12 0.00 -0.04 0.00 0.00 63.50 61.50 1nwb n PRO 40 Cb 0.41 -2.60 0.04 0.00 -0.04 0.00 0.00 33.50 31.31 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 3.68 1.38 3.09 0.55 0.00 -1.26 -5.06 105.19 107.57 1nwb n GLY 41 Ca 0.59 -0.51 0.04 0.00 0.00 0.00 0.00 46.02 46.15 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 -1.61 -1.11 0.12 -0.02 0.00 -1.26 -4.95 107.32 98.49 1nwb s GLY 42 Ca 0.30 1.70 -0.18 0.00 0.00 0.00 0.00 44.72 46.54 1nwb s GLY 42 CO -0.11 4.05 1.68 0.00 0.00 0.00 0.00 173.10 178.72 1nwb n SER 44 N -4.77 1.95 -4.88 0.00 7.64 -1.26 -5.00 113.62 107.30 1nwb n SER 44 Ca -0.02 0.13 -0.30 0.00 1.01 0.00 0.00 58.87 59.69 1nwb n SER 44 Cb 0.11 -0.61 0.04 0.00 -1.01 0.00 0.00 64.21 62.74 1nwb n SER 44 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1nwb s GLY 45 N -5.86 1.63 -0.30 0.23 0.00 -1.26 -5.08 107.32 96.69 1nwb s GLY 45 Ca -0.35 -0.29 -0.06 0.00 0.00 0.00 0.00 44.72 44.02 1nwb s GLY 45 CO 0.51 0.07 0.80 -0.11 0.00 0.00 0.00 173.10 174.37 1nwb s PHE 46 N -3.32 -1.13 -0.07 1.90 -0.71 -1.26 -4.21 117.98 109.18 1nwb s PHE 46 Ca 0.58 1.16 -0.20 0.00 -1.04 0.00 0.00 56.93 57.43 1nwb s PHE 46 Cb -0.11 0.38 0.04 0.00 -1.21 0.00 0.00 43.02 42.13 1nwb s PHE 46 CO 0.52 -0.62 0.47 1.14 -1.34 0.00 0.00 175.22 175.40 1nwb s GLN 47 N 2.90 0.76 0.41 1.99 0.00 -1.26 -4.59 119.66 119.87 1nwb s GLN 47 Ca 0.11 0.19 -0.22 0.00 -0.00 0.00 0.00 55.36 55.44 1nwb s GLN 47 Cb -0.12 0.35 -0.10 0.00 0.00 0.00 0.00 33.01 33.14 1nwb s GLN 47 CO -0.17 -0.20 0.97 0.71 0.00 0.00 0.00 175.29 176.60 1nwb s TYR 48 N -0.84 3.35 0.09 9.60 1.51 -1.26 -3.89 117.35 125.91 1nwb s TYR 48 Ca -0.09 1.65 0.08 0.00 -1.01 0.00 0.00 57.07 57.70 1nwb s TYR 48 Cb -0.03 -2.91 -0.03 0.00 -0.11 0.00 0.00 41.96 38.87 1nwb s TYR 48 CO 0.05 -0.17 -0.21 0.00 -1.11 0.00 0.00 175.55 174.11 1nwb s ALA 49 N -1.99 1.83 0.41 3.71 0.00 -1.22 -4.63 121.76 119.87 1nwb s ALA 49 Ca 0.60 -1.22 0.08 0.00 0.00 0.00 0.00 51.96 51.41 1nwb s ALA 49 Cb -0.13 -0.28 -0.00 0.00 0.00 0.00 0.00 23.12 22.71 1nwb s ALA 49 CO 0.17 0.38 0.48 0.00 0.00 0.00 0.00 175.76 176.79 1nwb s MET 50 N -1.75 2.74 0.00 0.00 0.23 -1.26 -4.13 119.30 115.14 1nwb s MET 50 Ca 0.07 -1.33 0.00 0.00 -1.03 0.00 0.00 55.69 53.40 1nwb s MET 50 Cb -0.10 -2.61 0.00 0.00 -1.53 0.00 0.00 34.83 30.59 1nwb s MET 50 CO 0.04 -0.19 0.00 0.41 -2.03 0.00 0.00 175.02 173.25 1nwb n GLY 51 N -1.69 0.68 3.65 3.16 0.00 -1.26 -4.98 105.19 104.74 1nwb n GLY 51 Ca 0.05 0.60 -0.43 0.00 0.00 0.00 0.00 46.02 46.24 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 0.00 2.07 0.51 1.61 -0.12 -1.26 -4.02 117.98 116.77 1nwb s PHE 52 Ca 0.00 0.41 0.08 0.00 -0.05 0.00 0.00 56.93 57.38 1nwb s PHE 52 Cb 0.00 -3.92 0.04 0.00 -0.63 0.00 0.00 43.02 38.52 1nwb s PHE 52 CO 0.00 -3.31 0.62 0.34 -0.05 0.00 0.00 175.22 172.82 1nwb s ASP 53 N 3.78 5.17 0.20 1.98 -1.08 -1.25 -5.00 116.67 120.46 1nwb s ASP 53 Ca 0.72 -0.78 -0.17 0.00 -0.52 0.00 0.00 52.55 51.80 1nwb s ASP 53 Cb -0.29 -0.06 0.18 0.00 -1.46 0.00 0.00 42.92 41.29 1nwb s ASP 53 CO 0.28 -1.06 1.60 0.44 0.52 0.00 0.00 175.17 176.96 1nwb h ASP 54 N 0.50 -0.89 -2.28 -0.34 3.32 -1.94 -3.46 116.42 111.33 1nwb h ASP 54 Ca -0.35 0.21 0.06 0.00 0.02 0.00 0.00 57.03 56.97 1nwb h ASP 54 Cb 1.29 0.49 -0.01 0.00 0.22 0.00 0.00 39.33 41.31 1nwb h ASP 54 CO 0.47 -0.27 0.36 1.07 -1.72 0.00 0.00 179.24 179.15 1nwb n THR 55 N -5.44 0.00 -2.05 0.35 5.66 -1.26 -5.09 114.28 106.45 1nwb n THR 55 Ca 0.06 -0.57 -0.32 0.00 -3.05 0.00 0.00 64.05 60.17 1nwb n THR 55 Cb 0.35 0.67 0.00 0.00 -1.55 0.00 0.00 70.33 69.80 1nwb n THR 55 CO 0.00 0.00 0.00 0.54 -3.05 0.00 0.00 175.07 172.56 1nwb s VAL 56 N -2.23 4.24 0.99 1.08 0.11 -1.26 -5.04 120.40 118.28 1nwb s VAL 56 Ca 0.16 0.95 -0.13 0.00 -2.93 0.00 0.00 61.98 60.02 1nwb s VAL 56 Cb -0.03 -3.58 0.18 0.00 -1.53 0.00 0.00 36.38 31.42 1nwb s VAL 56 CO 0.06 -0.74 1.12 -1.61 -3.33 0.00 0.00 175.10 170.61 1nwb s GLU 57 N -4.42 0.53 -0.03 1.54 2.02 -1.26 -4.90 118.70 112.18 1nwb s GLU 57 Ca 0.60 0.32 0.02 0.00 0.02 0.00 0.00 54.97 55.92 1nwb s GLU 57 Cb -0.13 -1.77 0.12 0.00 0.10 0.00 0.00 34.13 32.46 1nwb s GLU 57 CO 0.41 -2.61 0.73 -1.91 0.02 0.00 0.00 175.26 171.89 1nwb n GLU 58 N -4.06 1.55 -2.66 1.61 2.13 -1.26 -3.91 120.64 114.03 1nwb n GLU 58 Ca 0.07 -0.46 -0.03 0.00 0.66 0.00 0.00 57.16 57.40 1nwb n GLU 58 Cb 0.58 -1.56 0.08 0.00 0.27 0.00 0.00 31.44 30.81 1nwb n GLU 58 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1nwb n GLY 59 N 0.15 -1.33 3.66 8.31 0.00 -1.26 -4.31 105.19 110.42 1nwb n GLY 59 Ca 0.04 0.62 -0.24 0.00 0.00 0.00 0.00 46.02 46.44 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 -0.15 4.32 -0.74 1.61 -1.08 -1.25 -4.76 116.67 114.62 1nwb s ASP 60 Ca 0.15 -0.94 -0.26 0.00 -0.52 0.00 0.00 52.55 50.98 1nwb s ASP 60 Cb 0.23 -0.58 0.01 0.00 -1.46 0.00 0.00 42.92 41.12 1nwb s ASP 60 CO -0.15 -0.27 1.49 -2.28 0.52 0.00 0.00 175.17 174.47 1nwb s HIS 61 N -2.50 2.12 -0.68 -5.34 5.65 -1.16 -4.84 115.29 108.53 1nwb s HIS 61 Ca 0.36 0.12 -0.27 0.00 0.25 0.00 0.00 55.06 55.52 1nwb s HIS 61 Cb -0.00 -4.46 0.01 0.00 -1.18 0.00 0.00 32.58 26.95 1nwb s HIS 61 CO 0.20 -2.11 1.47 0.08 -0.65 0.00 0.00 174.74 173.73 1nwb s VAL 62 N 6.77 3.62 -0.27 0.89 1.01 -1.26 -3.76 120.40 127.40 1nwb s VAL 62 Ca 0.47 0.38 0.00 0.00 0.00 0.00 0.00 61.98 62.83 1nwb s VAL 62 Cb -0.08 -4.58 0.05 0.00 0.00 0.00 0.00 36.38 31.77 1nwb s VAL 62 CO 0.13 -1.50 -0.07 0.12 0.00 0.00 0.00 175.10 173.78 1nwb s PHE 63 N 6.76 3.19 -0.07 5.22 2.19 -0.93 -4.77 117.98 129.57 1nwb s PHE 63 Ca 0.46 -1.96 -0.30 0.00 0.33 0.00 0.00 56.93 55.46 1nwb s PHE 63 Cb -0.10 -2.02 -0.02 0.00 -1.31 0.00 0.00 43.02 39.58 1nwb s PHE 63 CO 0.18 -0.82 1.03 -1.21 1.83 0.00 0.00 175.22 176.23 1nwb s GLU 64 N 1.21 4.44 0.00 10.12 2.02 -1.26 -1.39 118.70 133.85 1nwb s GLU 64 Ca -0.05 1.44 0.00 0.00 0.02 0.00 0.00 54.97 56.38 1nwb s GLU 64 Cb -0.19 -3.52 0.00 0.00 0.10 0.00 0.00 34.13 30.52 1nwb s GLU 64 CO -0.04 -0.27 0.00 0.66 0.02 0.00 0.00 175.26 175.63 1nwb n TYR 65 N 4.77 -0.43 -0.81 1.61 4.01 0.48 -4.95 117.16 121.84 1nwb n TYR 65 Ca 0.08 0.00 -0.43 0.00 -0.16 0.00 0.00 57.90 57.39 1nwb n TYR 65 Cb 0.49 0.00 -0.09 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 -0.66 1.64 0.00 7.72 -0.08 -1.26 -3.54 116.55 120.37 1nwb n ASP 66 Ca 0.00 -2.57 0.00 0.00 -1.51 0.00 0.00 54.79 50.71 1nwb n ASP 66 Cb 0.00 -0.80 0.00 0.00 2.34 0.00 0.00 41.12 42.66 1nwb n ASP 66 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1nwb n GLY 67 N 4.86 2.76 4.00 0.27 0.00 -1.26 -4.99 105.19 110.83 1nwb n GLY 67 Ca 0.48 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 46.29 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 -1.37 2.52 0.01 1.61 1.01 -1.23 -4.85 120.40 118.09 1nwb s VAL 68 Ca 0.00 -0.77 -0.03 0.00 0.00 0.00 0.00 61.98 61.18 1nwb s VAL 68 Cb 0.00 -2.75 -0.01 0.00 0.00 0.00 0.00 36.38 33.63 1nwb s VAL 68 CO 0.00 0.00 0.04 -0.75 0.00 0.00 0.00 175.10 174.39 1nwb s LYS 69 N -4.76 0.31 0.24 2.72 2.20 -1.21 0.18 119.74 119.42 1nwb s LYS 69 Ca 0.60 -0.39 0.09 0.00 -0.36 0.00 0.00 55.97 55.90 1nwb s LYS 69 Cb -0.08 0.12 -0.05 0.00 -1.51 0.00 0.00 37.83 36.31 1nwb s LYS 69 CO 0.39 -0.06 -0.15 0.08 -0.36 0.00 0.00 175.35 175.25 1nwb s VAL 70 N -1.10 1.95 -0.20 4.02 1.01 -0.48 -2.59 120.40 123.01 1nwb s VAL 70 Ca -0.12 -2.26 -0.04 0.00 0.00 0.00 0.00 61.98 59.56 1nwb s VAL 70 Cb -0.07 -2.19 0.09 0.00 0.00 0.00 0.00 36.38 34.21 1nwb s VAL 70 CO -0.00 -0.49 0.24 0.68 0.00 0.00 0.00 175.10 175.53 1nwb s VAL 71 N -2.83 -0.36 0.21 2.92 -7.23 -0.35 -2.19 120.40 110.56 1nwb s VAL 71 Ca 0.26 -0.08 -0.03 0.00 -1.81 0.00 0.00 61.98 60.31 1nwb s VAL 71 Cb -0.01 -0.67 -0.05 0.00 0.56 0.00 0.00 36.38 36.21 1nwb s VAL 71 CO 0.10 -0.17 0.44 -0.63 -0.31 0.00 0.00 175.10 174.53 1nwb s ILE 72 N 2.35 5.13 0.63 -0.62 1.09 -1.25 -0.98 121.20 127.56 1nwb s ILE 72 Ca 0.07 -0.09 -0.14 0.00 -1.10 0.00 0.00 60.65 59.39 1nwb s ILE 72 Cb -0.15 -3.69 -0.02 0.00 -1.06 0.00 0.00 42.46 37.53 1nwb s ILE 72 CO -0.12 -0.14 1.06 -1.81 -0.10 0.00 0.00 174.94 173.82 1nwb s ASP 73 N -2.90 5.62 0.37 3.58 1.11 -1.02 -3.01 116.67 120.42 1nwb s ASP 73 Ca 0.41 1.74 0.20 0.00 0.18 0.00 0.00 52.55 55.08 1nwb s ASP 73 Cb -0.11 -2.52 0.55 0.00 1.07 0.00 0.00 42.92 41.91 1nwb s ASP 73 CO 0.27 -1.28 1.67 1.55 1.18 0.00 0.00 175.17 178.56 1nwb h PRO 74 N -0.01 0.00 0.01 8.23 0.13 -1.94 0.40 132.00 138.81 1nwb h PRO 74 Ca -0.46 0.00 -0.30 0.00 -0.87 0.00 0.00 66.00 64.37 1nwb h PRO 74 Cb 1.22 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.30 1nwb h PRO 74 CO 0.57 0.34 -1.76 0.34 -0.23 0.00 0.00 178.00 177.26 1nwb n PHE 75 N -3.35 0.95 0.13 1.56 -0.00 -1.26 -4.02 117.46 111.47 1nwb n PHE 75 Ca 0.01 0.34 0.12 0.00 -0.00 0.00 0.00 57.45 57.91 1nwb n PHE 75 Cb 0.55 -1.17 0.02 0.00 -0.00 0.00 0.00 39.48 38.88 1nwb n PHE 75 CO 0.00 0.00 0.00 0.66 -0.00 0.00 0.00 176.76 177.42 1nwb h SER 76 N 0.00 0.00 -0.09 -2.13 4.64 -1.90 -3.36 113.55 110.71 1nwb h SER 76 Ca -0.31 -0.01 0.02 0.00 -0.47 0.00 0.00 61.79 61.03 1nwb h SER 76 Cb 2.03 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 64.10 1nwb h SER 76 CO 0.08 0.00 -0.03 0.24 -0.87 0.00 0.00 176.83 176.25 1nwb h MET 77 N 0.00 -0.01 0.00 4.77 2.86 -0.34 -0.19 114.93 122.02 1nwb h MET 77 Ca 0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 1nwb h MET 77 Cb 0.99 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.66 1nwb h MET 77 CO 0.00 -0.01 0.00 -0.35 1.06 0.00 0.00 176.91 177.61 1nwb n PRO 78 N -5.15 0.75 -0.00 -0.22 -0.04 -1.26 -1.75 135.00 127.33 1nwb n PRO 78 Ca -0.05 0.00 0.11 0.00 -0.04 0.00 0.00 63.50 63.52 1nwb n PRO 78 Cb 0.08 -1.41 -0.14 0.00 -0.04 0.00 0.00 33.50 31.98 1nwb n PRO 78 CO 0.00 0.00 0.00 0.98 -0.04 0.00 0.00 175.50 176.44 1nwb n TYR 79 N -0.91 0.06 -2.45 0.54 4.19 -0.15 -4.39 117.16 114.05 1nwb n TYR 79 Ca 0.15 0.02 0.00 0.00 3.31 0.00 0.00 57.90 61.38 1nwb n TYR 79 Cb 0.07 -0.42 0.05 0.00 0.49 0.00 0.00 39.34 39.53 1nwb n TYR 79 CO 0.00 0.00 0.00 1.33 0.91 0.00 0.00 176.86 179.10 1nwb n VAL 80 N -2.12 0.92 -1.58 2.97 0.24 -0.81 -5.03 118.33 112.91 1nwb n VAL 80 Ca -0.02 -2.19 -0.55 0.00 -2.04 0.00 0.00 64.34 59.54 1nwb n VAL 80 Cb 0.52 0.75 -0.07 0.00 -1.47 0.00 0.00 33.84 33.57 1nwb n VAL 80 CO 0.00 0.00 0.00 -3.20 -2.14 0.00 0.00 176.83 171.49 1nwb n ASN 81 N -0.17 1.22 -1.98 -1.34 2.85 -0.72 0.14 115.26 115.26 1nwb n ASN 81 Ca 0.11 1.13 -0.03 0.00 -0.11 0.00 0.00 54.58 55.69 1nwb n ASN 81 Cb 0.96 -1.10 -0.00 0.00 1.24 0.00 0.00 39.78 40.88 1nwb n ASN 81 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1nwb n GLY 82 N 2.39 -0.23 3.81 8.20 0.00 -0.02 -4.85 105.19 114.49 1nwb n GLY 82 Ca 0.20 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.89 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 -1.81 2.80 -0.34 4.61 0.00 0.36 -4.75 121.76 122.64 1nwb s ALA 83 Ca 0.00 0.31 -0.03 0.00 0.00 0.00 0.00 51.96 52.24 1nwb s ALA 83 Cb 0.00 -3.20 0.07 0.00 0.00 0.00 0.00 23.12 19.99 1nwb s ALA 83 CO 0.00 -0.74 0.08 -1.21 0.00 0.00 0.00 175.76 173.88 1nwb s GLU 84 N -4.20 2.32 -0.54 0.00 2.02 -1.26 -3.41 118.70 113.63 1nwb s GLU 84 Ca 0.62 -1.42 -0.25 0.00 0.02 0.00 0.00 54.97 53.94 1nwb s GLU 84 Cb -0.15 -3.34 0.04 0.00 0.10 0.00 0.00 34.13 30.78 1nwb s GLU 84 CO 0.38 -0.76 0.98 -1.17 0.02 0.00 0.00 175.26 174.71 1nwb s LEU 85 N 1.24 3.98 -0.47 1.80 2.96 -1.23 -3.66 118.68 123.29 1nwb s LEU 85 Ca -0.00 -0.20 -0.16 0.00 -0.22 0.00 0.00 54.13 53.54 1nwb s LEU 85 Cb -0.21 -2.94 0.06 0.00 0.50 0.00 0.00 46.19 43.60 1nwb s LEU 85 CO -0.01 -1.24 0.45 -0.62 -1.32 0.00 0.00 176.35 173.61 1nwb s ASP 86 N 2.77 6.17 -0.42 3.68 -1.08 0.11 -2.75 116.67 125.15 1nwb s ASP 86 Ca 0.33 -1.17 -0.24 0.00 -0.52 0.00 0.00 52.55 50.96 1nwb s ASP 86 Cb -0.11 -2.21 0.02 0.00 -1.46 0.00 0.00 42.92 39.16 1nwb s ASP 86 CO 0.21 -0.69 0.86 -0.47 0.52 0.00 0.00 175.17 175.60 1nwb s TYR 87 N 1.92 3.01 0.53 -5.34 6.14 -1.26 -2.46 117.35 119.89 1nwb s TYR 87 Ca 0.07 0.45 -0.20 0.00 0.64 0.00 0.00 57.07 58.03 1nwb s TYR 87 Cb -0.22 -3.71 -0.06 0.00 0.42 0.00 0.00 41.96 38.40 1nwb s TYR 87 CO 0.08 -0.93 1.19 0.08 0.64 0.00 0.00 175.55 176.61 1nwb s VAL 88 N 3.44 2.88 -0.13 3.14 1.01 0.34 -4.43 120.40 126.65 1nwb s VAL 88 Ca 0.34 0.59 -0.00 0.00 0.00 0.00 0.00 61.98 62.91 1nwb s VAL 88 Cb -0.12 -3.26 0.03 0.00 0.00 0.00 0.00 36.38 33.03 1nwb s VAL 88 CO 0.22 -0.08 -0.10 -0.69 0.00 0.00 0.00 175.10 174.46 1nwb s VAL 89 N -1.60 1.22 0.19 2.92 1.01 -1.26 -1.41 120.40 121.47 1nwb s VAL 89 Ca 0.71 -0.45 -0.14 0.00 0.00 0.00 0.00 61.98 62.10 1nwb s VAL 89 Cb -0.29 -1.23 0.05 0.00 0.00 0.00 0.00 36.38 34.92 1nwb s VAL 89 CO 0.33 0.37 0.68 0.47 0.00 0.00 0.00 175.10 176.95 1nwb n ASP 90 N 4.88 -1.40 0.00 3.32 8.00 -1.02 -4.90 116.55 125.43 1nwb n ASP 90 Ca -0.14 -1.83 0.00 0.00 0.71 0.00 0.00 54.79 53.53 1nwb n ASP 90 Cb 0.50 2.30 0.00 0.00 -0.02 0.00 0.00 41.12 43.90 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 -0.47 0.00 -0.13 1.24 7.35 -1.26 -0.35 117.46 123.84 1nwb n PHE 91 Ca -0.03 0.00 -0.02 0.00 -0.76 0.00 0.00 57.45 56.63 1nwb n PHE 91 Cb 0.42 0.00 0.18 0.00 0.35 0.00 0.00 39.48 40.43 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 9.38 2.65 0.00 -4.13 2.81 -1.26 -4.78 117.12 121.79 1nwb n MET 92 Ca 0.00 -1.73 0.00 0.00 -1.81 0.00 0.00 57.70 54.16 1nwb n MET 92 Cb 0.00 -1.83 0.00 0.00 -0.71 0.00 0.00 33.22 30.68 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 0.07 -1.27 0.00 3.03 0.00 0.52 -5.17 105.19 102.37 1nwb n GLY 93 Ca 0.22 0.66 0.00 0.00 0.00 0.00 0.00 46.02 46.90 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 -0.54 3.64 -0.02 0.00 -1.03 -2.44 105.19 104.79 1nwb n GLY 94 Ca 0.00 -0.15 -0.07 0.00 0.00 0.00 0.00 46.02 45.81 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 0.03 0.27 -0.02 0.00 -0.50 -4.73 107.32 102.37 1nwb s GLY 95 Ca 0.00 2.95 -0.27 0.00 0.00 0.00 0.00 44.72 47.40 1nwb s GLY 95 CO 0.00 1.80 0.91 -1.36 0.00 0.00 0.00 173.10 174.46 1nwb s PHE 96 N 0.04 3.84 -0.15 1.90 0.08 -1.26 0.13 117.98 122.55 1nwb s PHE 96 Ca 0.05 1.80 -0.08 0.00 0.12 0.00 0.00 56.93 58.82 1nwb s PHE 96 Cb -0.05 -2.91 0.06 0.00 -0.57 0.00 0.00 43.02 39.55 1nwb s PHE 96 CO -0.09 0.35 0.36 0.99 -0.10 0.00 0.00 175.22 176.73 1nwb s THR 97 N -1.38 -0.07 -0.07 0.64 2.01 -1.03 -4.84 115.64 110.89 1nwb s THR 97 Ca 0.44 0.12 0.01 0.00 0.31 0.00 0.00 61.69 62.57 1nwb s THR 97 Cb -0.22 -0.55 0.02 0.00 0.01 0.00 0.00 72.50 71.76 1nwb s THR 97 CO 0.27 0.05 -0.07 -0.51 -0.69 0.00 0.00 174.62 173.67 1nwb s ILE 98 N 1.46 0.79 -0.13 1.82 1.10 -1.26 -0.71 121.20 124.28 1nwb s ILE 98 Ca -0.09 -0.22 0.00 0.00 -0.51 0.00 0.00 60.65 59.83 1nwb s ILE 98 Cb -0.09 -0.80 -0.01 0.00 0.15 0.00 0.00 42.46 41.70 1nwb s ILE 98 CO -0.12 0.30 -0.14 -0.13 -2.11 0.00 0.00 174.94 172.75 1nwb s ARG 99 N 1.19 3.36 -0.00 3.50 0.52 -1.24 -4.96 118.95 121.32 1nwb s ARG 99 Ca -0.06 -0.70 0.01 0.00 -0.52 0.00 0.00 55.73 54.46 1nwb s ARG 99 Cb -0.14 -2.62 -0.00 0.00 0.52 0.00 0.00 34.95 32.71 1nwb s ARG 99 CO -0.02 0.20 -0.03 0.54 0.02 0.00 0.00 175.30 176.02 1nwb s ASN 100 N 0.38 0.30 0.00 0.23 2.20 -1.26 -4.03 114.94 112.76 1nwb s ASN 100 Ca -0.11 -0.06 0.24 0.00 -0.94 0.00 0.00 52.86 51.99 1nwb s ASN 100 Cb -0.16 -0.03 1.44 0.00 -2.00 0.00 0.00 41.25 40.50 1nwb s ASN 100 CO 0.06 0.02 1.80 -0.81 -2.94 0.00 0.00 177.10 175.23