#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1nwb s GLN 2 N 0.00 1.75 0.22 2.12 -1.52 -1.26 -4.90 119.66 116.07 1nwb s GLN 2 Ca 0.00 0.39 -0.30 0.00 -1.95 0.00 0.00 55.36 53.50 1nwb s GLN 2 Cb 0.00 -4.82 -0.08 0.00 -0.22 0.00 0.00 33.01 27.88 1nwb s GLN 2 CO 0.00 -4.27 1.16 -2.00 -0.25 0.00 0.00 175.29 169.93 1nwb s GLU 3 N 8.59 4.55 -0.46 2.91 2.12 -1.26 -5.00 118.70 130.15 1nwb s GLU 3 Ca 0.89 1.84 -0.13 0.00 0.36 0.00 0.00 54.97 57.93 1nwb s GLU 3 Cb -0.12 -3.22 0.08 0.00 0.26 0.00 0.00 34.13 31.12 1nwb s GLU 3 CO 0.07 0.02 0.35 -0.65 -0.54 0.00 0.00 175.26 174.52 1nwb s GLN 4 N -0.68 2.84 -0.10 4.30 -0.21 -1.26 -5.03 119.66 119.52 1nwb s GLN 4 Ca 0.50 -1.41 -0.34 0.00 0.02 0.00 0.00 55.36 54.12 1nwb s GLN 4 Cb -0.32 -4.02 -0.12 0.00 1.00 0.00 0.00 33.01 29.55 1nwb s GLN 4 CO 0.38 -1.02 1.88 0.00 -2.12 0.00 0.00 175.29 174.42 1nwb n ALA 5 N 5.10 0.84 -2.72 6.09 0.00 -1.26 -4.87 120.51 123.70 1nwb n ALA 5 Ca -0.12 0.28 -0.18 0.00 0.00 0.00 0.00 53.44 53.43 1nwb n ALA 5 Cb 0.43 -2.49 0.00 0.00 0.00 0.00 0.00 19.45 17.39 1nwb n ALA 5 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1nwb n GLN 6 N 6.65 2.05 -3.98 0.00 10.64 -1.26 -4.83 117.38 126.65 1nwb n GLN 6 Ca 0.23 -3.84 -0.31 0.00 -1.83 0.00 0.00 57.00 51.25 1nwb n GLN 6 Cb 0.29 -1.74 -0.15 0.00 -0.86 0.00 0.00 30.24 27.78 1nwb n GLN 6 CO 0.00 0.00 0.00 1.14 -1.83 0.00 0.00 177.06 176.37 1nwb s GLN 7 N -3.18 1.43 -0.20 2.61 -2.07 -1.26 -3.99 119.66 113.00 1nwb s GLN 7 Ca 0.38 -1.72 -0.09 0.00 -1.82 0.00 0.00 55.36 52.11 1nwb s GLN 7 Cb 0.40 -3.02 -0.04 0.00 -1.09 0.00 0.00 33.01 29.26 1nwb s GLN 7 CO -0.07 -0.92 0.09 0.12 -1.32 0.00 0.00 175.29 173.20 1nwb s PHE 8 N 1.02 3.29 -0.46 9.60 2.19 -1.26 -5.06 117.98 127.30 1nwb s PHE 8 Ca 0.09 0.13 -0.25 0.00 0.33 0.00 0.00 56.93 57.23 1nwb s PHE 8 Cb -0.19 -2.14 0.03 0.00 -1.31 0.00 0.00 43.02 39.41 1nwb s PHE 8 CO -0.10 0.15 0.92 0.42 1.83 0.00 0.00 175.22 178.43 1nwb s ILE 9 N 0.54 4.49 -0.11 3.12 -1.09 -1.26 -4.94 121.20 121.94 1nwb s ILE 9 Ca 0.05 0.73 -0.28 0.00 -2.23 0.00 0.00 60.65 58.93 1nwb s ILE 9 Cb -0.12 -4.43 0.07 0.00 -1.58 0.00 0.00 42.46 36.40 1nwb s ILE 9 CO 0.01 -0.82 0.66 0.12 -1.23 0.00 0.00 174.94 173.67 1nwb s PHE 10 N 3.72 -0.66 -0.21 3.97 5.36 -1.26 -2.01 117.98 126.89 1nwb s PHE 10 Ca 0.37 1.30 0.01 0.00 -0.96 0.00 0.00 56.93 57.65 1nwb s PHE 10 Cb -0.10 0.34 0.05 0.00 -0.34 0.00 0.00 43.02 42.97 1nwb s PHE 10 CO 0.26 -0.52 -0.08 0.15 -1.46 0.00 0.00 175.22 173.57 1nwb s LYS 11 N -0.70 1.83 -0.05 10.12 -0.14 -1.24 -5.07 119.74 124.48 1nwb s LYS 11 Ca -0.08 -0.89 0.02 0.00 -1.36 0.00 0.00 55.97 53.66 1nwb s LYS 11 Cb -0.02 -2.46 -0.03 0.00 -1.68 0.00 0.00 37.83 33.64 1nwb s LYS 11 CO 0.07 -0.50 -0.07 0.54 -0.76 0.00 0.00 175.35 174.63 1nwb s VAL 12 N 1.41 3.67 1.21 3.17 0.11 -1.26 -3.67 120.40 125.04 1nwb s VAL 12 Ca -0.03 -0.57 -0.15 0.00 -2.93 0.00 0.00 61.98 58.30 1nwb s VAL 12 Cb -0.17 -2.52 0.28 0.00 -1.53 0.00 0.00 36.38 32.43 1nwb s VAL 12 CO -0.07 0.54 0.82 0.35 -3.33 0.00 0.00 175.10 173.41 1nwb n THR 13 N 2.04 0.00 0.13 5.04 -2.24 -1.26 -4.85 114.28 113.15 1nwb n THR 13 Ca -0.17 -0.44 0.00 0.00 -2.27 0.00 0.00 64.05 61.18 1nwb n THR 13 Cb 0.53 -0.93 0.10 0.00 -2.10 0.00 0.00 70.33 67.93 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 -2.72 0.00 -0.28 3.42 5.19 -1.99 -3.04 116.42 117.01 1nwb h ASP 14 Ca -0.61 0.00 -0.03 0.00 -0.62 0.00 0.00 57.03 55.77 1nwb h ASP 14 Cb 1.34 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 40.84 1nwb h ASP 14 CO 0.46 0.61 0.05 0.50 -3.12 0.00 0.00 179.24 177.74 1nwb h LYS 15 N 0.00 0.46 0.70 3.56 1.63 -1.90 0.47 116.57 121.48 1nwb h LYS 15 Ca -0.01 -0.12 -0.03 0.00 -0.85 0.00 0.00 60.65 59.65 1nwb h LYS 15 Cb 1.30 -0.05 -0.01 0.00 -0.60 0.00 0.00 32.23 32.87 1nwb h LYS 15 CO 0.08 0.56 -0.49 0.00 -3.45 0.00 0.00 179.45 176.16 1nwb h ALA 16 N 0.87 -1.20 -0.69 5.00 0.00 -1.81 0.31 119.26 121.74 1nwb h ALA 16 Ca 0.08 -0.23 0.08 0.00 0.00 0.00 0.00 54.91 54.85 1nwb h ALA 16 Cb 0.33 0.63 -0.07 0.00 0.00 0.00 0.00 17.79 18.68 1nwb h ALA 16 CO 0.00 -1.20 0.36 0.28 0.00 0.00 0.00 179.25 178.69 1nwb h VAL 17 N -1.13 0.88 0.00 0.00 2.07 -1.51 0.41 116.25 116.97 1nwb h VAL 17 Ca -0.09 -0.21 -0.00 0.00 0.82 0.00 0.00 66.70 67.21 1nwb h VAL 17 Cb 0.93 0.21 -0.00 0.00 -1.52 0.00 0.00 31.29 30.90 1nwb h VAL 17 CO 0.06 0.11 -0.02 -0.08 0.02 0.00 0.00 177.57 177.66 1nwb h GLU 18 N 0.62 0.00 0.03 1.57 4.22 0.39 -0.07 114.58 121.34 1nwb h GLU 18 Ca 0.33 0.00 -0.25 0.00 0.08 0.00 0.00 59.36 59.53 1nwb h GLU 18 Cb 0.31 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.53 1nwb h GLU 18 CO -0.24 0.02 -1.23 1.49 -2.18 0.00 0.00 179.01 176.87 1nwb h GLU 19 N 0.00 0.06 0.06 1.92 4.57 0.37 -2.06 114.58 119.50 1nwb h GLU 19 Ca -0.00 -0.11 -0.00 0.00 -1.18 0.00 0.00 59.36 58.07 1nwb h GLU 19 Cb 0.08 0.04 0.00 0.00 -0.16 0.00 0.00 28.75 28.71 1nwb h GLU 19 CO 0.00 0.94 -0.03 0.82 -1.18 0.00 0.00 179.01 179.57 1nwb h ILE 20 N 0.02 1.25 0.00 2.32 1.08 0.52 0.10 117.51 122.79 1nwb h ILE 20 Ca -0.11 -1.14 -0.02 0.00 -0.39 0.00 0.00 64.86 63.20 1nwb h ILE 20 Cb 1.87 1.98 -0.00 0.00 -3.07 0.00 0.00 36.82 37.60 1nwb h ILE 20 CO 0.13 0.28 -0.11 0.07 -0.69 0.00 0.00 178.15 177.83 1nwb h LYS 21 N -0.60 0.00 0.03 2.37 2.10 -1.34 -0.43 116.57 118.71 1nwb h LYS 21 Ca -0.01 0.00 -0.00 0.00 -2.00 0.00 0.00 60.65 58.64 1nwb h LYS 21 Cb 0.52 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.85 1nwb h LYS 21 CO 0.01 0.11 -0.01 -0.22 -2.00 0.00 0.00 179.45 177.34 1nwb h LYS 22 N 0.00 -0.04 -0.79 0.07 3.64 -1.21 0.56 116.57 118.80 1nwb h LYS 22 Ca -0.00 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.36 1nwb h LYS 22 Cb 0.51 0.01 -0.04 0.00 -0.41 0.00 0.00 32.23 32.30 1nwb h LYS 22 CO 0.01 0.63 0.42 0.28 -2.27 0.00 0.00 179.45 178.52 1nwb h VAL 23 N -0.78 1.24 0.07 2.00 2.07 -0.59 -1.25 116.25 119.01 1nwb h VAL 23 Ca -0.00 -0.62 -0.00 0.00 0.82 0.00 0.00 66.70 66.89 1nwb h VAL 23 Cb 0.69 0.18 0.00 0.00 -1.52 0.00 0.00 31.29 30.64 1nwb h VAL 23 CO 0.01 0.27 -0.04 0.00 0.02 0.00 0.00 177.57 177.84 1nwb h ALA 24 N 1.34 -0.10 -0.40 1.67 0.00 -1.12 -2.46 119.26 118.18 1nwb h ALA 24 Ca 0.28 -0.16 0.12 0.00 0.00 0.00 0.00 54.91 55.14 1nwb h ALA 24 Cb 0.06 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.87 1nwb h ALA 24 CO -0.04 -0.40 0.39 1.96 0.00 0.00 0.00 179.25 181.16 1nwb h GLN 25 N -0.42 0.00 0.00 0.00 4.20 -0.54 1.40 115.11 119.76 1nwb h GLN 25 Ca -0.01 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.70 1nwb h GLN 25 Cb 0.36 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.14 1nwb h GLN 25 CO 0.02 0.00 -0.03 -1.91 -0.67 0.00 0.00 178.83 176.24 1nwb n GLU 26 N -3.88 0.14 -0.07 1.46 0.00 -0.50 -2.89 120.64 114.89 1nwb n GLU 26 Ca 0.07 0.11 0.02 0.00 0.00 0.00 0.00 57.16 57.37 1nwb n GLU 26 Cb 0.57 -1.66 0.06 0.00 0.00 0.00 0.00 31.44 30.41 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 -1.91 2.37 -2.76 4.31 3.02 0.45 -4.96 115.26 115.79 1nwb n ASN 27 Ca 0.06 -1.98 -0.21 0.00 -0.03 0.00 0.00 54.58 52.42 1nwb n ASN 27 Cb 0.39 -0.10 0.02 0.00 -0.61 0.00 0.00 39.78 39.49 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 -0.06 -5.96 -4.82 6.41 2.85 0.47 -4.97 115.26 109.18 1nwb n ASN 28 Ca 0.05 -0.21 -0.37 0.00 -0.11 0.00 0.00 54.58 53.95 1nwb n ASN 28 Cb 0.32 -4.83 -0.07 0.00 1.24 0.00 0.00 39.78 36.44 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 -3.12 5.41 -0.64 -1.44 1.01 0.17 -4.97 121.20 117.61 1nwb s ILE 29 Ca 0.21 0.32 0.08 0.00 0.00 0.00 0.00 60.65 61.26 1nwb s ILE 29 Cb -0.09 -3.48 0.22 0.00 0.01 0.00 0.00 42.46 39.12 1nwb s ILE 29 CO 0.26 0.55 1.18 -0.62 0.00 0.00 0.00 174.94 176.32 1nwb n GLU 30 N 2.48 2.90 -2.97 2.79 1.02 -1.26 -3.97 120.64 121.64 1nwb n GLU 30 Ca -0.17 -1.90 -0.15 0.00 -0.02 0.00 0.00 57.16 54.91 1nwb n GLU 30 Cb 0.54 -1.20 0.00 0.00 -0.02 0.00 0.00 31.44 30.76 1nwb n GLU 30 CO 0.00 0.00 0.00 -1.71 1.18 0.00 0.00 177.13 176.60 1nwb n ASN 31 N 0.20 -1.13 -4.60 1.62 2.85 -1.26 -4.97 115.26 107.96 1nwb n ASN 31 Ca 0.08 -3.11 -0.43 0.00 -0.11 0.00 0.00 54.58 51.02 1nwb n ASN 31 Cb 0.38 0.58 -0.02 0.00 1.24 0.00 0.00 39.78 41.96 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 -0.54 3.57 -0.49 1.20 0.04 -1.26 -4.78 135.00 132.74 1nwb s PRO 32 Ca 0.33 0.93 -0.20 0.00 0.04 0.00 0.00 61.00 62.09 1nwb s PRO 32 Cb 0.24 -4.03 0.05 0.00 0.04 0.00 0.00 34.50 30.80 1nwb s PRO 32 CO -0.14 -1.58 0.66 0.42 0.04 0.00 0.00 177.00 176.40 1nwb s ILE 33 N 5.46 4.81 -0.14 0.56 1.01 -0.80 -2.80 121.20 129.30 1nwb s ILE 33 Ca 0.61 -0.23 -0.18 0.00 0.00 0.00 0.00 60.65 60.85 1nwb s ILE 33 Cb -0.14 -4.29 -0.04 0.00 0.01 0.00 0.00 42.46 38.00 1nwb s ILE 33 CO 0.33 -0.78 0.49 -0.22 0.00 0.00 0.00 174.94 174.76 1nwb s LEU 34 N 2.83 4.23 -0.17 2.97 2.96 -0.81 0.65 118.68 131.34 1nwb s LEU 34 Ca 0.19 0.77 -0.03 0.00 -0.22 0.00 0.00 54.13 54.84 1nwb s LEU 34 Cb -0.17 -2.70 -0.02 0.00 0.50 0.00 0.00 46.19 43.80 1nwb s LEU 34 CO 0.15 -0.06 -0.06 -0.60 -1.32 0.00 0.00 176.35 174.46 1nwb s ARG 35 N 0.94 3.52 -0.47 1.98 3.52 -1.25 0.13 118.95 127.32 1nwb s ARG 35 Ca 0.25 -0.59 -0.22 0.00 -0.13 0.00 0.00 55.73 55.04 1nwb s ARG 35 Cb -0.15 -2.89 0.03 0.00 -1.56 0.00 0.00 34.95 30.38 1nwb s ARG 35 CO 0.10 0.10 0.77 0.42 -0.81 0.00 0.00 175.30 175.87 1nwb s ILE 36 N 0.72 4.67 0.05 4.11 1.09 -0.33 -4.55 121.20 126.95 1nwb s ILE 36 Ca -0.03 0.27 0.08 0.00 -1.10 0.00 0.00 60.65 59.88 1nwb s ILE 36 Cb -0.15 -4.33 -0.03 0.00 -1.06 0.00 0.00 42.46 36.90 1nwb s ILE 36 CO 0.02 -0.76 -0.23 -0.60 -0.10 0.00 0.00 174.94 173.27 1nwb s ARG 37 N 3.23 1.57 0.60 2.79 6.06 -1.26 -3.87 118.95 128.08 1nwb s ARG 37 Ca 0.27 -1.03 -0.16 0.00 -2.50 0.00 0.00 55.73 52.32 1nwb s ARG 37 Cb -0.13 -1.73 -0.03 0.00 0.06 0.00 0.00 34.95 33.12 1nwb s ARG 37 CO 0.21 0.44 1.07 0.08 -2.50 0.00 0.00 175.30 174.60 1nwb s VAL 38 N -0.81 3.69 -0.40 7.11 1.01 -1.26 -3.74 120.40 126.00 1nwb s VAL 38 Ca 0.10 0.81 0.01 0.00 0.00 0.00 0.00 61.98 62.90 1nwb s VAL 38 Cb -0.09 -3.33 0.13 0.00 0.00 0.00 0.00 36.38 33.08 1nwb s VAL 38 CO 0.02 -0.47 0.20 -0.69 0.00 0.00 0.00 175.10 174.16 1nwb s VAL 39 N -2.41 1.26 -1.19 2.92 1.01 -1.26 -4.92 120.40 115.82 1nwb s VAL 39 Ca 0.64 -2.26 -0.21 0.00 0.00 0.00 0.00 61.98 60.15 1nwb s VAL 39 Cb -0.17 -1.90 -0.01 0.00 0.00 0.00 0.00 36.38 34.30 1nwb s VAL 39 CO 0.37 -0.84 1.81 -2.16 0.00 0.00 0.00 175.10 174.28 1nwb s PRO 40 N 0.68 3.22 -0.16 2.72 0.04 -1.26 -4.50 135.00 135.75 1nwb s PRO 40 Ca 0.16 -1.43 -0.08 0.00 0.04 0.00 0.00 61.00 59.68 1nwb s PRO 40 Cb -0.23 -5.36 0.06 0.00 0.04 0.00 0.00 34.50 29.01 1nwb s PRO 40 CO -0.05 -3.05 0.38 0.20 0.04 0.00 0.00 177.00 174.52 1nwb s GLY 41 N 5.54 -0.29 0.00 0.56 0.00 -1.26 -5.13 107.32 106.75 1nwb s GLY 41 Ca 0.60 1.42 0.00 0.00 0.00 0.00 0.00 44.72 46.74 1nwb s GLY 41 CO 0.08 1.59 0.00 0.61 0.00 0.00 0.00 173.10 175.37 1nwb n GLY 42 N 4.24 2.22 0.07 0.20 0.00 -1.26 -4.31 105.19 106.35 1nwb n GLY 42 Ca -0.24 -1.88 -0.13 0.00 0.00 0.00 0.00 46.02 43.78 1nwb n GLY 42 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1nwb n SER 44 N -4.64 2.50 -4.71 0.00 3.41 -1.26 -4.98 113.62 103.93 1nwb n SER 44 Ca -0.09 -0.07 -0.43 0.00 -0.26 0.00 0.00 58.87 58.02 1nwb n SER 44 Cb 0.43 -0.31 -0.02 0.00 -0.26 0.00 0.00 64.21 64.04 1nwb n SER 44 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1nwb n GLY 45 N 2.57 1.23 3.14 5.00 0.00 -1.26 -4.96 105.19 110.91 1nwb n GLY 45 Ca -0.33 0.53 0.05 0.00 0.00 0.00 0.00 46.02 46.27 1nwb n GLY 45 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1nwb s PHE 46 N 0.37 -1.00 0.07 1.61 2.19 -1.26 -4.19 117.98 115.77 1nwb s PHE 46 Ca 0.69 0.57 0.02 0.00 0.33 0.00 0.00 56.93 58.54 1nwb s PHE 46 Cb -0.56 0.17 -0.04 0.00 -1.31 0.00 0.00 43.02 41.29 1nwb s PHE 46 CO 0.44 -0.58 -0.07 -0.65 1.83 0.00 0.00 175.22 176.19 1nwb s GLN 47 N 2.88 0.71 -0.22 10.12 1.11 -1.26 -4.77 119.66 128.22 1nwb s GLN 47 Ca 0.21 -1.12 -0.19 0.00 0.01 0.00 0.00 55.36 54.27 1nwb s GLN 47 Cb -0.05 -0.20 -0.03 0.00 -1.01 0.00 0.00 33.01 31.73 1nwb s GLN 47 CO -0.24 -0.00 0.54 0.71 0.01 0.00 0.00 175.29 176.31 1nwb s TYR 48 N -2.86 3.33 0.60 0.91 1.51 -1.26 -3.98 117.35 115.60 1nwb s TYR 48 Ca 0.04 0.75 -0.12 0.00 -1.01 0.00 0.00 57.07 56.73 1nwb s TYR 48 Cb 0.00 -2.71 -0.05 0.00 -0.11 0.00 0.00 41.96 39.09 1nwb s TYR 48 CO -0.03 -0.18 1.02 0.00 -1.11 0.00 0.00 175.55 175.24 1nwb s ALA 49 N 1.93 3.10 0.49 3.71 0.00 -1.25 -4.63 121.76 125.12 1nwb s ALA 49 Ca 0.24 -0.06 0.06 0.00 0.00 0.00 0.00 51.96 52.20 1nwb s ALA 49 Cb -0.15 -3.08 0.01 0.00 0.00 0.00 0.00 23.12 19.90 1nwb s ALA 49 CO 0.09 -0.62 0.36 -1.64 0.00 0.00 0.00 175.76 173.95 1nwb s MET 50 N -5.01 2.32 -0.00 0.00 -1.94 -1.26 -4.23 119.30 109.17 1nwb s MET 50 Ca 0.55 -1.87 -0.03 0.00 -1.71 0.00 0.00 55.69 52.63 1nwb s MET 50 Cb -0.11 -2.14 0.01 0.00 2.01 0.00 0.00 34.83 34.60 1nwb s MET 50 CO 0.50 -0.42 0.12 0.41 -0.01 0.00 0.00 175.02 175.62 1nwb n GLY 51 N -1.61 0.64 2.77 -0.03 0.00 -1.26 -5.01 105.19 100.68 1nwb n GLY 51 Ca -0.00 -0.86 -0.18 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 -3.14 0.23 0.38 1.61 -0.71 -1.26 -4.14 117.98 110.96 1nwb s PHE 52 Ca 0.03 0.07 0.04 0.00 -1.04 0.00 0.00 56.93 56.03 1nwb s PHE 52 Cb -0.00 -0.43 -0.05 0.00 -1.21 0.00 0.00 43.02 41.33 1nwb s PHE 52 CO -0.00 -0.16 0.06 -0.51 -1.34 0.00 0.00 175.22 173.27 1nwb s ASP 53 N 1.38 2.97 0.00 1.98 1.01 0.21 -4.88 116.67 119.34 1nwb s ASP 53 Ca -0.05 -1.47 0.00 0.00 0.71 0.00 0.00 52.55 51.74 1nwb s ASP 53 Cb -0.13 0.05 0.00 0.00 1.01 0.00 0.00 42.92 43.85 1nwb s ASP 53 CO -0.03 -0.67 0.00 0.47 0.21 0.00 0.00 175.17 175.15 1nwb n ASP 54 N -0.94 1.40 -3.57 0.27 8.00 -1.26 -1.90 116.55 118.54 1nwb n ASP 54 Ca -0.06 0.00 -0.30 0.00 0.71 0.00 0.00 54.79 55.14 1nwb n ASP 54 Cb 0.66 0.00 0.26 0.00 -0.02 0.00 0.00 41.12 42.03 1nwb n ASP 54 CO 0.00 0.00 0.00 0.28 -0.39 0.00 0.00 177.20 177.09 1nwb s THR 55 N -1.86 1.42 0.04 -3.53 -1.32 -1.26 -4.97 115.64 104.16 1nwb s THR 55 Ca 0.00 0.00 -0.02 0.00 -1.21 0.00 0.00 61.69 60.46 1nwb s THR 55 Cb 0.00 -2.38 -0.02 0.00 -1.51 0.00 0.00 72.50 68.58 1nwb s THR 55 CO 0.00 0.00 0.01 -0.69 -2.21 0.00 0.00 174.62 171.73 1nwb s VAL 56 N -2.83 0.16 0.67 5.08 1.01 -1.26 -5.03 120.40 118.21 1nwb s VAL 56 Ca 0.71 -1.30 -0.04 0.00 0.00 0.00 0.00 61.98 61.35 1nwb s VAL 56 Cb -0.09 -0.94 0.06 0.00 0.00 0.00 0.00 36.38 35.42 1nwb s VAL 56 CO 0.56 -0.72 0.96 -1.61 0.00 0.00 0.00 175.10 174.29 1nwb s GLU 57 N -2.76 2.20 -0.11 2.72 0.41 -1.26 -4.95 118.70 114.95 1nwb s GLU 57 Ca -0.04 -0.47 -0.01 0.00 -0.41 0.00 0.00 54.97 54.04 1nwb s GLU 57 Cb -0.00 -2.26 0.06 0.00 -1.78 0.00 0.00 34.13 30.15 1nwb s GLU 57 CO -0.06 -1.15 2.06 -1.91 -0.49 0.00 0.00 175.26 173.72 1nwb n GLU 58 N -2.78 1.31 0.00 1.61 2.13 -1.26 -4.18 120.64 117.47 1nwb n GLU 58 Ca 0.09 -0.58 0.00 0.00 0.66 0.00 0.00 57.16 57.33 1nwb n GLU 58 Cb 0.60 -1.25 0.00 0.00 0.27 0.00 0.00 31.44 31.06 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 1.14 -0.05 3.66 8.31 0.00 -1.26 -5.16 105.19 111.82 1nwb n GLY 59 Ca 0.12 -0.23 -0.34 0.00 0.00 0.00 0.00 46.02 45.57 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 5.04 -1.09 1.61 -1.08 -1.26 -4.86 116.67 115.02 1nwb s ASP 60 Ca 0.00 0.04 -0.25 0.00 -0.52 0.00 0.00 52.55 51.82 1nwb s ASP 60 Cb 0.00 -1.34 -0.15 0.00 -1.46 0.00 0.00 42.92 39.97 1nwb s ASP 60 CO 0.00 0.33 2.05 -1.00 0.52 0.00 0.00 175.17 177.07 1nwb s HIS 61 N -0.95 1.56 -0.32 -5.34 3.76 -1.21 -4.83 115.29 107.96 1nwb s HIS 61 Ca 0.16 1.42 -0.29 0.00 -0.15 0.00 0.00 55.06 56.19 1nwb s HIS 61 Cb -0.11 -3.66 0.01 0.00 1.11 0.00 0.00 32.58 29.92 1nwb s HIS 61 CO 0.05 -1.02 1.26 0.54 -0.85 0.00 0.00 174.74 174.72 1nwb s VAL 62 N 13.95 4.19 -0.19 -0.90 0.11 -1.26 -2.35 120.40 133.95 1nwb s VAL 62 Ca 0.76 1.33 -0.00 0.00 -2.93 0.00 0.00 61.98 61.14 1nwb s VAL 62 Cb -0.04 -4.23 0.01 0.00 -1.53 0.00 0.00 36.38 30.59 1nwb s VAL 62 CO 0.14 -0.53 -0.15 0.12 -3.33 0.00 0.00 175.10 171.35 1nwb s PHE 63 N 4.32 2.83 0.23 1.54 5.36 -0.05 -4.48 117.98 127.73 1nwb s PHE 63 Ca 0.54 -1.39 -0.30 0.00 -0.96 0.00 0.00 56.93 54.82 1nwb s PHE 63 Cb -0.15 -1.97 -0.10 0.00 -0.34 0.00 0.00 43.02 40.46 1nwb s PHE 63 CO 0.23 -0.71 1.47 -1.21 -1.46 0.00 0.00 175.22 173.54 1nwb s GLU 64 N 1.31 4.25 0.00 10.12 2.02 -1.26 -2.64 118.70 132.50 1nwb s GLU 64 Ca 0.04 2.32 0.00 0.00 0.02 0.00 0.00 54.97 57.36 1nwb s GLU 64 Cb -0.14 -3.12 0.00 0.00 0.10 0.00 0.00 34.13 30.98 1nwb s GLU 64 CO -0.09 -0.47 0.00 0.66 0.02 0.00 0.00 175.26 175.38 1nwb n TYR 65 N 2.64 -0.68 -1.06 1.61 4.02 0.70 -4.97 117.16 119.43 1nwb n TYR 65 Ca 0.08 0.00 -0.43 0.00 -0.01 0.00 0.00 57.90 57.54 1nwb n TYR 65 Cb 0.40 0.00 -0.07 0.00 -0.02 0.00 0.00 39.34 39.65 1nwb n TYR 65 CO 0.00 0.00 0.00 -3.47 -1.01 0.00 0.00 176.86 172.38 1nwb n ASP 66 N -1.17 2.26 -1.09 7.72 2.03 -1.26 -3.39 116.55 121.65 1nwb n ASP 66 Ca 0.00 -2.65 -0.06 0.00 0.52 0.00 0.00 54.79 52.60 1nwb n ASP 66 Cb 0.00 -1.02 0.01 0.00 -0.72 0.00 0.00 41.12 39.39 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 4.65 0.40 3.35 0.27 0.00 -1.26 -5.04 105.19 107.55 1nwb n GLY 67 Ca 0.49 -0.51 -0.10 0.00 0.00 0.00 0.00 46.02 45.90 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 -2.79 0.07 0.03 1.61 1.01 -1.22 -4.94 120.40 114.17 1nwb s VAL 68 Ca 0.10 -0.74 0.00 0.00 0.00 0.00 0.00 61.98 61.34 1nwb s VAL 68 Cb -0.04 -1.32 -0.04 0.00 0.00 0.00 0.00 36.38 34.98 1nwb s VAL 68 CO 0.13 -0.31 0.14 -0.54 0.00 0.00 0.00 175.10 174.51 1nwb s LYS 69 N -3.84 3.20 0.07 2.72 1.02 -1.12 -0.21 119.74 121.58 1nwb s LYS 69 Ca 0.06 -0.49 -0.08 0.00 0.02 0.00 0.00 55.97 55.47 1nwb s LYS 69 Cb 0.02 -2.92 -0.00 0.00 -0.52 0.00 0.00 37.83 34.40 1nwb s LYS 69 CO -0.09 0.62 0.17 0.08 -0.92 0.00 0.00 175.35 175.21 1nwb s VAL 70 N -1.35 0.14 0.04 3.17 1.01 -1.08 -1.92 120.40 120.41 1nwb s VAL 70 Ca 0.29 -1.18 -0.09 0.00 0.00 0.00 0.00 61.98 61.00 1nwb s VAL 70 Cb -0.12 -1.26 0.00 0.00 0.00 0.00 0.00 36.38 35.00 1nwb s VAL 70 CO 0.21 -0.65 0.19 0.68 0.00 0.00 0.00 175.10 175.53 1nwb s VAL 71 N -3.59 0.11 -0.15 2.92 -7.23 0.34 -0.88 120.40 111.92 1nwb s VAL 71 Ca 0.03 -0.90 -0.04 0.00 -1.81 0.00 0.00 61.98 59.26 1nwb s VAL 71 Cb 0.04 -0.91 0.07 0.00 0.56 0.00 0.00 36.38 36.14 1nwb s VAL 71 CO -0.09 -0.50 0.20 -0.63 -0.31 0.00 0.00 175.10 173.77 1nwb s ILE 72 N -2.57 -0.31 0.99 -0.62 1.01 -0.99 -1.18 121.20 117.53 1nwb s ILE 72 Ca -0.05 0.11 -0.17 0.00 0.00 0.00 0.00 60.65 60.54 1nwb s ILE 72 Cb -0.01 -0.50 -0.08 0.00 0.01 0.00 0.00 42.46 41.88 1nwb s ILE 72 CO -0.04 -0.03 -0.44 0.47 0.00 0.00 0.00 174.94 174.90 1nwb n ASP 73 N 5.32 -4.14 0.19 3.58 9.92 -1.25 -3.28 116.55 126.89 1nwb n ASP 73 Ca -0.05 0.18 0.07 0.00 -0.53 0.00 0.00 54.79 54.46 1nwb n ASP 73 Cb 0.50 -0.89 0.28 0.00 -0.64 0.00 0.00 41.12 40.37 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 -1.27 0.00 0.00 -0.24 0.13 -1.96 -2.86 132.00 125.80 1nwb h PRO 74 Ca -0.44 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.69 1nwb h PRO 74 Cb 1.31 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.44 1nwb h PRO 74 CO 0.28 0.32 -0.07 0.74 -0.23 0.00 0.00 178.00 179.03 1nwb h PHE 75 N 0.00 0.00 0.00 1.56 0.04 -1.98 -3.13 116.94 113.43 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 0.99 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.14 1nwb h PHE 75 CO 0.00 0.00 -0.73 0.77 -0.60 0.00 0.00 178.31 177.75 1nwb h SER 76 N 0.00 0.00 0.11 2.17 0.02 -1.84 -3.36 113.55 110.66 1nwb h SER 76 Ca 0.00 -0.06 0.01 0.00 -0.84 0.00 0.00 61.79 60.90 1nwb h SER 76 Cb 0.99 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.51 1nwb h SER 76 CO 0.00 0.03 -0.18 -0.03 -1.14 0.00 0.00 176.83 175.51 1nwb h MET 77 N 0.00 -0.34 0.00 3.45 -1.53 -1.45 0.42 114.93 115.48 1nwb h MET 77 Ca 0.00 0.02 0.00 0.00 -3.44 0.00 0.00 59.70 56.28 1nwb h MET 77 Cb 0.92 0.08 0.00 0.00 -0.55 0.00 0.00 31.60 32.05 1nwb h MET 77 CO 0.00 -0.22 0.00 -0.35 0.14 0.00 0.00 176.91 176.48 1nwb n PRO 78 N -5.30 0.75 -0.10 0.39 -0.04 -1.26 -1.31 135.00 128.12 1nwb n PRO 78 Ca -0.07 0.00 -0.17 0.00 -0.04 0.00 0.00 63.50 63.22 1nwb n PRO 78 Cb 0.22 -1.28 -0.09 0.00 -0.04 0.00 0.00 33.50 32.31 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 -0.78 0.00 -2.47 0.54 4.19 -0.15 -4.67 117.16 113.81 1nwb n TYR 79 Ca 0.10 0.00 -0.24 0.00 3.31 0.00 0.00 57.90 61.07 1nwb n TYR 79 Cb 0.05 -0.77 0.01 0.00 0.49 0.00 0.00 39.34 39.11 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 -3.42 2.20 -2.53 2.97 0.24 0.13 -4.92 118.33 112.99 1nwb n VAL 80 Ca -0.38 -4.62 -0.41 0.00 -2.04 0.00 0.00 64.34 56.89 1nwb n VAL 80 Cb 0.85 -0.99 -0.03 0.00 -1.47 0.00 0.00 33.84 32.20 1nwb n VAL 80 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23 1nwb s ASN 81 N -3.50 6.15 0.00 -1.34 4.22 -0.43 -3.44 114.94 116.61 1nwb s ASN 81 Ca 0.45 -0.35 0.00 0.00 -2.14 0.00 0.00 52.86 50.82 1nwb s ASN 81 Cb 0.41 -2.56 0.00 0.00 1.28 0.00 0.00 41.25 40.38 1nwb s ASN 81 CO -0.14 -1.83 0.00 0.61 -2.04 0.00 0.00 177.10 173.70 1nwb n GLY 82 N 5.36 2.98 3.19 0.45 0.00 -0.85 -5.01 105.19 111.31 1nwb n GLY 82 Ca 0.04 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.80 1nwb n GLY 82 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1nwb n ALA 83 N -0.45 -3.27 -2.43 4.61 0.00 -1.22 -4.55 120.51 113.20 1nwb n ALA 83 Ca 0.00 -1.46 -0.15 0.00 0.00 0.00 0.00 53.44 51.84 1nwb n ALA 83 Cb 0.00 -1.40 -0.11 0.00 0.00 0.00 0.00 19.45 17.94 1nwb n ALA 83 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 1nwb s GLU 84 N -4.21 0.91 -0.21 0.00 -1.05 -1.26 -3.71 118.70 109.17 1nwb s GLU 84 Ca 0.56 -1.23 -0.03 0.00 -0.15 0.00 0.00 54.97 54.12 1nwb s GLU 84 Cb -0.12 -0.59 0.07 0.00 -0.44 0.00 0.00 34.13 33.05 1nwb s GLU 84 CO 0.52 0.09 0.06 -1.17 0.95 0.00 0.00 175.26 175.71 1nwb s LEU 85 N -2.61 1.12 -0.23 1.83 2.96 -1.24 -2.96 118.68 117.55 1nwb s LEU 85 Ca 0.08 -0.94 -0.13 0.00 -0.22 0.00 0.00 54.13 52.92 1nwb s LEU 85 Cb -0.02 -0.55 -0.04 0.00 0.50 0.00 0.00 46.19 46.08 1nwb s LEU 85 CO 0.00 -0.34 0.29 -0.62 -1.32 0.00 0.00 176.35 174.36 1nwb s ASP 86 N 1.90 6.25 0.11 3.68 -1.08 0.82 -4.04 116.67 124.31 1nwb s ASP 86 Ca 0.02 0.28 -0.24 0.00 -0.52 0.00 0.00 52.55 52.09 1nwb s ASP 86 Cb -0.17 -2.17 -0.07 0.00 -1.46 0.00 0.00 42.92 39.05 1nwb s ASP 86 CO -0.13 -0.05 0.73 -0.47 0.52 0.00 0.00 175.17 175.77 1nwb s TYR 87 N 1.41 3.83 0.04 -5.34 5.04 -1.26 -1.17 117.35 119.91 1nwb s TYR 87 Ca 0.13 1.51 -0.12 0.00 -2.44 0.00 0.00 57.07 56.15 1nwb s TYR 87 Cb -0.15 -2.73 -0.06 0.00 0.35 0.00 0.00 41.96 39.38 1nwb s TYR 87 CO 0.07 0.46 0.40 0.08 -1.34 0.00 0.00 175.55 175.22 1nwb s VAL 88 N -0.80 5.08 -0.21 3.14 1.01 -0.84 -4.62 120.40 123.16 1nwb s VAL 88 Ca 0.35 0.59 -0.00 0.00 0.00 0.00 0.00 61.98 62.92 1nwb s VAL 88 Cb -0.22 -3.66 0.06 0.00 0.00 0.00 0.00 36.38 32.56 1nwb s VAL 88 CO 0.24 0.41 -0.03 -0.69 0.00 0.00 0.00 175.10 175.02 1nwb s VAL 89 N -1.27 1.21 0.00 2.92 1.01 -1.26 0.14 120.40 123.15 1nwb s VAL 89 Ca 0.29 -0.97 0.00 0.00 0.00 0.00 0.00 61.98 61.30 1nwb s VAL 89 Cb -0.15 -1.53 0.00 0.00 0.00 0.00 0.00 36.38 34.70 1nwb s VAL 89 CO 0.16 -0.10 0.00 0.47 0.00 0.00 0.00 175.10 175.63 1nwb n ASP 90 N 4.80 0.32 0.16 3.32 9.92 -1.26 -4.92 116.55 128.88 1nwb n ASP 90 Ca -0.11 0.00 0.09 0.00 -0.53 0.00 0.00 54.79 54.24 1nwb n ASP 90 Cb 0.45 0.00 0.48 0.00 -0.64 0.00 0.00 41.12 41.42 1nwb n ASP 90 CO 0.00 0.00 0.00 0.33 0.13 0.00 0.00 177.20 177.66 1nwb n PHE 91 N 0.00 0.60 1.85 1.24 7.35 -1.26 0.01 117.46 127.25 1nwb n PHE 91 Ca 0.00 0.32 0.11 0.00 -0.76 0.00 0.00 57.45 57.12 1nwb n PHE 91 Cb 0.00 -0.93 0.66 0.00 0.35 0.00 0.00 39.48 39.56 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 -2.15 0.92 -2.14 -4.13 2.81 -1.26 -4.85 117.12 106.32 1nwb n MET 92 Ca -0.01 0.00 -0.19 0.00 -1.81 0.00 0.00 57.70 55.69 1nwb n MET 92 Cb 0.14 -1.38 -0.03 0.00 -0.71 0.00 0.00 33.22 31.24 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 0.74 0.20 0.05 3.03 0.00 0.10 -4.21 105.19 105.11 1nwb n GLY 93 Ca 0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.19 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 -0.77 -0.18 0.00 -0.02 0.00 -1.25 -4.94 105.19 98.03 1nwb n GLY 94 Ca -0.21 -0.75 0.00 0.00 0.00 0.00 0.00 46.02 45.06 1nwb n GLY 94 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1nwb n GLY 95 N 0.33 2.07 3.19 -0.02 0.00 0.36 -4.92 105.19 106.21 1nwb n GLY 95 Ca 0.00 -2.10 -0.21 0.00 0.00 0.00 0.00 46.02 43.71 1nwb n GLY 95 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1nwb s PHE 96 N 1.24 1.41 -0.11 1.61 -0.12 -1.26 -1.98 117.98 118.75 1nwb s PHE 96 Ca 0.00 -0.40 -0.19 0.00 -0.05 0.00 0.00 56.93 56.29 1nwb s PHE 96 Cb 0.00 -0.81 0.04 0.00 -0.63 0.00 0.00 43.02 41.63 1nwb s PHE 96 CO 0.00 0.08 0.47 0.99 -0.05 0.00 0.00 175.22 176.71 1nwb s THR 97 N -1.04 0.02 -0.08 -4.49 2.01 -0.31 -4.72 115.64 107.03 1nwb s THR 97 Ca 0.02 -0.13 -0.00 0.00 0.31 0.00 0.00 61.69 61.89 1nwb s THR 97 Cb -0.09 -0.71 -0.03 0.00 0.01 0.00 0.00 72.50 71.67 1nwb s THR 97 CO 0.02 -0.07 -0.04 -0.63 -0.69 0.00 0.00 174.62 173.21 1nwb s ILE 98 N -0.41 3.92 -0.36 1.82 -1.09 -1.26 -0.13 121.20 123.69 1nwb s ILE 98 Ca -0.05 -0.39 0.02 0.00 -2.23 0.00 0.00 60.65 57.99 1nwb s ILE 98 Cb -0.03 -2.62 0.11 0.00 -1.58 0.00 0.00 42.46 38.34 1nwb s ILE 98 CO 0.03 0.60 0.13 -0.13 -1.23 0.00 0.00 174.94 174.34 1nwb s ARG 99 N -0.81 1.15 -0.04 2.79 0.52 -1.16 -4.88 118.95 116.51 1nwb s ARG 99 Ca 0.12 -1.62 -0.29 0.00 -0.52 0.00 0.00 55.73 53.42 1nwb s ARG 99 Cb -0.11 -2.50 -0.08 0.00 0.52 0.00 0.00 34.95 32.78 1nwb s ARG 99 CO 0.02 -1.02 2.00 -0.80 0.02 0.00 0.00 175.30 175.52 1nwb s ASN 100 N 0.99 6.21 0.00 0.23 -0.87 -1.26 -4.12 114.94 116.11 1nwb s ASN 100 Ca 0.12 2.42 0.24 0.00 -1.57 0.00 0.00 52.86 54.07 1nwb s ASN 100 Cb -0.20 -2.53 1.43 0.00 -0.02 0.00 0.00 41.25 39.93 1nwb s ASN 100 CO -0.13 -1.28 1.79 -0.81 -2.57 0.00 0.00 177.10 174.10