#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 0.06 0.19 3.17 -0.21 -1.26 -5.17 119.66 116.44 1nwb s GLN 2 Ca 0.00 -0.04 0.05 0.00 0.02 0.00 0.00 55.36 55.39 1nwb s GLN 2 Cb 0.00 0.02 -0.04 0.00 1.00 0.00 0.00 33.01 33.99 1nwb s GLN 2 CO 0.00 -0.03 0.21 -1.83 -2.12 0.00 0.00 175.29 171.52 1nwb s GLU 3 N -2.02 3.09 -0.30 2.91 -1.05 -1.26 -5.10 118.70 114.97 1nwb s GLU 3 Ca 0.25 -0.84 0.02 0.00 -0.15 0.00 0.00 54.97 54.25 1nwb s GLU 3 Cb 0.03 -2.72 0.09 0.00 -0.44 0.00 0.00 34.13 31.08 1nwb s GLU 3 CO -0.04 0.47 0.03 -0.65 0.95 0.00 0.00 175.26 176.01 1nwb s GLN 4 N -3.41 1.34 0.17 -4.83 1.11 -1.26 -5.09 119.66 107.69 1nwb s GLN 4 Ca 0.33 -1.40 -0.34 0.00 0.01 0.00 0.00 55.36 53.96 1nwb s GLN 4 Cb -0.10 -2.70 -0.14 0.00 -1.01 0.00 0.00 33.01 29.07 1nwb s GLN 4 CO 0.26 -0.85 1.52 0.00 0.01 0.00 0.00 175.29 176.22 1nwb n ALA 5 N 4.53 1.05 -2.05 6.09 0.00 -1.26 -4.88 120.51 123.99 1nwb n ALA 5 Ca -0.03 0.45 -0.10 0.00 0.00 0.00 0.00 53.44 53.76 1nwb n ALA 5 Cb 0.43 -2.30 0.08 0.00 0.00 0.00 0.00 19.45 17.65 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 3.04 2.49 -3.93 0.00 -0.06 -1.26 -4.73 117.38 112.92 1nwb n GLN 6 Ca 0.16 -3.66 -0.31 0.00 -2.00 0.00 0.00 57.00 51.20 1nwb n GLN 6 Cb 0.28 -1.81 -0.15 0.00 -4.06 0.00 0.00 30.24 24.50 1nwb n GLN 6 CO 0.00 0.00 0.00 -0.65 -0.20 0.00 0.00 177.06 176.21 1nwb s GLN 7 N -3.24 1.39 -0.14 3.69 -0.21 -1.26 -3.55 119.66 116.35 1nwb s GLN 7 Ca 0.43 -1.37 0.02 0.00 0.02 0.00 0.00 55.36 54.46 1nwb s GLN 7 Cb 0.38 -2.69 0.01 0.00 1.00 0.00 0.00 33.01 31.71 1nwb s GLN 7 CO -0.02 -0.82 -0.21 -0.59 -2.12 0.00 0.00 175.29 171.53 1nwb s PHE 8 N 1.24 2.58 0.19 0.91 -0.71 -1.26 -5.06 117.98 115.87 1nwb s PHE 8 Ca 0.04 -1.31 -0.30 0.00 -1.04 0.00 0.00 56.93 54.32 1nwb s PHE 8 Cb -0.19 -1.77 -0.08 0.00 -1.21 0.00 0.00 43.02 39.78 1nwb s PHE 8 CO -0.11 -0.61 1.15 0.42 -1.34 0.00 0.00 175.22 174.73 1nwb s ILE 9 N 0.87 3.68 -0.28 -4.49 -1.09 -1.26 -4.88 121.20 113.74 1nwb s ILE 9 Ca -0.06 1.44 -0.14 0.00 -2.23 0.00 0.00 60.65 59.66 1nwb s ILE 9 Cb -0.15 -3.92 0.09 0.00 -1.58 0.00 0.00 42.46 36.90 1nwb s ILE 9 CO -0.03 0.25 0.67 0.12 -1.23 0.00 0.00 174.94 174.72 1nwb s PHE 10 N -0.21 -1.11 -0.35 3.97 5.36 -1.26 -2.09 117.98 122.28 1nwb s PHE 10 Ca 0.51 2.15 -0.19 0.00 -0.96 0.00 0.00 56.93 58.44 1nwb s PHE 10 Cb -0.31 0.66 -0.00 0.00 -0.34 0.00 0.00 43.02 43.03 1nwb s PHE 10 CO 0.36 -0.55 0.54 0.15 -1.46 0.00 0.00 175.22 174.26 1nwb s LYS 11 N 1.91 3.62 -0.07 10.12 -0.14 0.36 -4.93 119.74 130.60 1nwb s LYS 11 Ca -0.09 -0.13 0.01 0.00 -1.36 0.00 0.00 55.97 54.40 1nwb s LYS 11 Cb -0.07 -3.81 0.02 0.00 -1.68 0.00 0.00 37.83 32.29 1nwb s LYS 11 CO -0.19 -0.67 -0.07 0.54 -0.76 0.00 0.00 175.35 174.19 1nwb s VAL 12 N 2.46 0.83 0.67 3.17 0.11 -1.26 -1.40 120.40 124.99 1nwb s VAL 12 Ca 0.20 -0.24 -0.17 0.00 -2.93 0.00 0.00 61.98 58.84 1nwb s VAL 12 Cb -0.15 -0.84 -0.00 0.00 -1.53 0.00 0.00 36.38 33.85 1nwb s VAL 12 CO 0.14 0.31 1.19 0.35 -3.33 0.00 0.00 175.10 173.75 1nwb n THR 13 N 4.40 4.18 0.06 5.04 -2.24 -1.19 -4.72 114.28 119.80 1nwb n THR 13 Ca -0.18 -0.45 0.20 0.00 -2.27 0.00 0.00 64.05 61.34 1nwb n THR 13 Cb 0.51 -1.35 0.73 0.00 -2.10 0.00 0.00 70.33 68.12 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 0.25 0.00 -0.69 3.42 3.32 -1.97 0.40 116.42 121.14 1nwb h ASP 14 Ca -0.50 0.00 -0.06 0.00 0.02 0.00 0.00 57.03 56.49 1nwb h ASP 14 Cb 1.34 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 40.86 1nwb h ASP 14 CO 0.51 0.00 0.19 0.50 -1.72 0.00 0.00 179.24 178.72 1nwb h LYS 15 N 0.00 1.11 0.57 3.56 3.64 -1.88 0.59 116.57 124.15 1nwb h LYS 15 Ca 0.21 -0.25 -0.03 0.00 -1.27 0.00 0.00 60.65 59.31 1nwb h LYS 15 Cb 0.93 -0.15 0.01 0.00 -0.41 0.00 0.00 32.23 32.61 1nwb h LYS 15 CO -0.00 0.96 -0.27 0.00 -2.27 0.00 0.00 179.45 177.87 1nwb h ALA 16 N 1.14 -0.76 -0.50 5.00 0.00 -0.38 0.64 119.26 124.40 1nwb h ALA 16 Ca 0.22 -0.20 0.07 0.00 0.00 0.00 0.00 54.91 55.01 1nwb h ALA 16 Cb 0.34 0.29 -0.06 0.00 0.00 0.00 0.00 17.79 18.36 1nwb h ALA 16 CO -0.00 -0.77 0.15 0.28 0.00 0.00 0.00 179.25 178.91 1nwb h VAL 17 N -1.08 0.79 -0.96 0.00 2.07 -1.34 -0.32 116.25 115.41 1nwb h VAL 17 Ca -0.08 -0.11 0.07 0.00 0.82 0.00 0.00 66.70 67.41 1nwb h VAL 17 Cb 0.64 0.45 -0.07 0.00 -1.52 0.00 0.00 31.29 30.80 1nwb h VAL 17 CO 0.13 0.06 0.62 -0.33 0.02 0.00 0.00 177.57 178.06 1nwb h GLU 18 N 0.31 1.07 -1.19 1.57 5.08 0.22 -0.34 114.58 121.29 1nwb h GLU 18 Ca 0.24 -0.06 0.34 0.00 -1.00 0.00 0.00 59.36 58.88 1nwb h GLU 18 Cb 0.29 -0.24 -0.08 0.00 0.50 0.00 0.00 28.75 29.22 1nwb h GLU 18 CO -0.28 0.71 0.82 1.49 -1.00 0.00 0.00 179.01 180.75 1nwb h GLU 19 N 1.10 0.14 0.03 2.33 4.57 0.97 0.75 114.58 124.48 1nwb h GLU 19 Ca 0.42 -0.01 -0.20 0.00 -1.18 0.00 0.00 59.36 58.39 1nwb h GLU 19 Cb 0.20 -0.03 0.02 0.00 -0.16 0.00 0.00 28.75 28.77 1nwb h GLU 19 CO -0.18 0.10 -0.82 0.82 -1.18 0.00 0.00 179.01 177.75 1nwb h ILE 20 N 0.15 1.38 -0.98 2.32 5.03 -1.00 -1.48 117.51 122.93 1nwb h ILE 20 Ca 0.63 -2.22 0.19 0.00 -0.12 0.00 0.00 64.86 63.34 1nwb h ILE 20 Cb 2.12 2.62 -0.09 0.00 -3.03 0.00 0.00 36.82 38.43 1nwb h ILE 20 CO -0.16 0.66 0.61 0.11 -0.68 0.00 0.00 178.15 178.69 1nwb h LYS 21 N 0.04 0.66 0.00 2.37 1.57 0.67 1.80 116.57 123.68 1nwb h LYS 21 Ca -0.11 -0.04 -0.05 0.00 -1.87 0.00 0.00 60.65 58.58 1nwb h LYS 21 Cb 1.52 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 33.69 1nwb h LYS 21 CO 0.16 0.43 -0.22 0.87 -0.57 0.00 0.00 179.45 180.13 1nwb h LYS 22 N 0.68 0.14 -0.98 3.15 1.57 -1.19 0.28 116.57 120.22 1nwb h LYS 22 Ca 0.55 -0.15 0.06 0.00 -1.87 0.00 0.00 60.65 59.23 1nwb h LYS 22 Cb 0.97 0.05 -0.06 0.00 0.08 0.00 0.00 32.23 33.26 1nwb h LYS 22 CO -0.32 0.92 0.63 0.28 -0.57 0.00 0.00 179.45 180.39 1nwb h VAL 23 N -0.58 1.10 -0.03 0.50 2.07 -0.01 -0.92 116.25 118.39 1nwb h VAL 23 Ca -0.03 -0.40 -0.23 0.00 0.82 0.00 0.00 66.70 66.86 1nwb h VAL 23 Cb 1.00 -0.16 0.02 0.00 -1.52 0.00 0.00 31.29 30.63 1nwb h VAL 23 CO 0.04 0.21 -0.88 0.00 0.02 0.00 0.00 177.57 176.96 1nwb h ALA 24 N 1.46 0.15 -0.65 1.67 0.00 0.27 -3.14 119.26 119.02 1nwb h ALA 24 Ca 0.41 -0.64 0.13 0.00 0.00 0.00 0.00 54.91 54.81 1nwb h ALA 24 Cb 0.13 0.04 -0.10 0.00 0.00 0.00 0.00 17.79 17.86 1nwb h ALA 24 CO -0.15 0.60 0.09 1.96 0.00 0.00 0.00 179.25 181.74 1nwb h GLN 25 N 0.31 0.19 0.00 0.00 4.20 0.54 1.94 115.11 122.29 1nwb h GLN 25 Ca -0.10 -0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.60 1nwb h GLN 25 Cb 1.54 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 29.28 1nwb h GLN 25 CO 0.18 0.13 0.00 -1.91 -0.67 0.00 0.00 178.83 176.55 1nwb n GLU 26 N -5.21 0.13 0.00 1.46 2.13 -0.44 -1.20 120.64 117.52 1nwb n GLU 26 Ca 0.11 0.40 0.06 0.00 0.66 0.00 0.00 57.16 58.39 1nwb n GLU 26 Cb 0.38 -1.77 0.05 0.00 0.27 0.00 0.00 31.44 30.37 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 -2.02 1.96 -3.93 4.31 3.02 0.42 -4.98 115.26 114.04 1nwb n ASN 27 Ca 0.02 -1.48 -0.30 0.00 -0.03 0.00 0.00 54.58 52.79 1nwb n ASN 27 Cb 0.19 0.04 0.02 0.00 -0.61 0.00 0.00 39.78 39.42 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 0.61 -4.08 -4.90 6.41 5.15 0.56 -4.94 115.26 114.06 1nwb n ASN 28 Ca 0.07 -0.82 -0.34 0.00 -0.60 0.00 0.00 54.58 52.89 1nwb n ASN 28 Cb 0.30 -3.73 -0.05 0.00 -0.53 0.00 0.00 39.78 35.76 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 -3.36 5.45 -0.80 -1.44 1.01 -0.45 -4.99 121.20 116.62 1nwb s ILE 29 Ca 0.58 -0.07 0.07 0.00 0.00 0.00 0.00 60.65 61.24 1nwb s ILE 29 Cb -0.29 -3.51 0.12 0.00 0.01 0.00 0.00 42.46 38.79 1nwb s ILE 29 CO 0.84 0.39 0.92 -0.62 0.00 0.00 0.00 174.94 176.48 1nwb n GLU 30 N 1.18 1.26 -2.93 2.79 1.02 -1.26 -4.57 120.64 118.13 1nwb n GLU 30 Ca -0.13 -1.34 -0.14 0.00 -0.02 0.00 0.00 57.16 55.53 1nwb n GLU 30 Cb 0.53 -1.16 0.02 0.00 -0.02 0.00 0.00 31.44 30.81 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 0.32 -1.39 -4.65 1.62 6.94 -1.26 -4.78 115.26 112.05 1nwb n ASN 31 Ca 0.06 -3.20 -0.43 0.00 -0.02 0.00 0.00 54.58 50.99 1nwb n ASN 31 Cb 0.26 0.84 -0.02 0.00 -2.36 0.00 0.00 39.78 38.50 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 -0.39 4.11 -0.62 -0.53 0.04 -1.26 -4.81 135.00 131.54 1nwb s PRO 32 Ca 0.32 1.55 -0.10 0.00 0.04 0.00 0.00 61.00 62.81 1nwb s PRO 32 Cb 0.25 -3.82 0.16 0.00 0.04 0.00 0.00 34.50 31.13 1nwb s PRO 32 CO -0.14 -0.86 0.51 0.42 0.04 0.00 0.00 177.00 176.97 1nwb s ILE 33 N 3.86 4.60 -0.05 0.56 1.01 -1.25 -1.88 121.20 128.06 1nwb s ILE 33 Ca 0.56 -2.26 -0.07 0.00 0.00 0.00 0.00 60.65 58.89 1nwb s ILE 33 Cb -0.20 -3.95 -0.04 0.00 0.01 0.00 0.00 42.46 38.27 1nwb s ILE 33 CO 0.18 -0.89 0.22 -0.76 0.00 0.00 0.00 174.94 173.69 1nwb s LEU 34 N 0.67 4.39 0.04 2.97 1.02 -1.13 -3.81 118.68 122.83 1nwb s LEU 34 Ca 0.12 0.53 0.03 0.00 0.02 0.00 0.00 54.13 54.82 1nwb s LEU 34 Cb -0.20 -2.41 -0.04 0.00 0.02 0.00 0.00 46.19 43.56 1nwb s LEU 34 CO -0.03 0.33 0.01 -0.60 0.02 0.00 0.00 176.35 176.07 1nwb s ARG 35 N -1.42 2.72 -0.29 1.70 3.52 -1.25 -0.17 118.95 123.76 1nwb s ARG 35 Ca 0.22 -0.69 -0.02 0.00 -0.13 0.00 0.00 55.73 55.11 1nwb s ARG 35 Cb -0.13 -2.63 0.05 0.00 -1.56 0.00 0.00 34.95 30.68 1nwb s ARG 35 CO 0.11 0.59 -0.01 0.42 -0.81 0.00 0.00 175.30 175.60 1nwb s ILE 36 N -1.18 2.95 0.41 4.11 1.09 0.10 -3.98 121.20 124.70 1nwb s ILE 36 Ca 0.22 -1.33 0.05 0.00 -1.10 0.00 0.00 60.65 58.49 1nwb s ILE 36 Cb -0.12 -2.67 -0.07 0.00 -1.06 0.00 0.00 42.46 38.55 1nwb s ILE 36 CO 0.14 -0.06 0.02 -0.60 -0.10 0.00 0.00 174.94 174.34 1nwb s ARG 37 N 1.26 1.93 -0.10 2.79 3.52 -1.25 -3.69 118.95 123.41 1nwb s ARG 37 Ca -0.05 -2.11 -0.29 0.00 -0.13 0.00 0.00 55.73 53.15 1nwb s ARG 37 Cb -0.19 -1.42 -0.01 0.00 -1.56 0.00 0.00 34.95 31.76 1nwb s ARG 37 CO -0.02 -0.14 0.98 0.08 -0.81 0.00 0.00 175.30 175.39 1nwb s VAL 38 N -2.88 4.81 -0.10 7.11 1.01 -1.26 -3.78 120.40 125.31 1nwb s VAL 38 Ca 0.31 1.99 0.01 0.00 0.00 0.00 0.00 61.98 64.29 1nwb s VAL 38 Cb 0.08 -4.29 0.02 0.00 0.00 0.00 0.00 36.38 32.19 1nwb s VAL 38 CO 0.15 0.02 -0.13 -0.69 0.00 0.00 0.00 175.10 174.45 1nwb s VAL 39 N 1.93 1.36 -0.64 2.92 1.01 -0.78 -4.98 120.40 121.22 1nwb s VAL 39 Ca 0.47 -0.55 -0.27 0.00 0.00 0.00 0.00 61.98 61.63 1nwb s VAL 39 Cb -0.18 -1.27 0.01 0.00 0.00 0.00 0.00 36.38 34.94 1nwb s VAL 39 CO 0.18 0.41 1.54 -2.16 0.00 0.00 0.00 175.10 175.08 1nwb s PRO 40 N 1.09 3.01 0.00 2.72 0.04 -1.26 -3.27 135.00 137.33 1nwb s PRO 40 Ca -0.05 0.29 0.00 0.00 0.04 0.00 0.00 61.00 61.27 1nwb s PRO 40 Cb -0.14 -4.25 0.00 0.00 0.04 0.00 0.00 34.50 30.15 1nwb s PRO 40 CO -0.02 -2.31 0.00 0.41 0.04 0.00 0.00 177.00 175.11 1nwb n GLY 41 N 5.47 -0.68 0.00 0.56 0.00 -1.26 -4.97 105.19 104.31 1nwb n GLY 41 Ca 0.12 -1.30 0.00 0.00 0.00 0.00 0.00 46.02 44.85 1nwb n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1nwb n GLY 42 N -0.96 -0.41 0.06 -0.02 0.00 -1.26 -1.79 105.19 100.81 1nwb n GLY 42 Ca 0.00 -2.22 -0.13 0.00 0.00 0.00 0.00 46.02 43.68 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 -4.96 1.97 0.00 0.00 2.88 -1.26 -5.03 113.62 107.21 1nwb n SER 44 Ca -0.08 0.34 0.00 0.00 -1.33 0.00 0.00 58.87 57.80 1nwb n SER 44 Cb 0.16 -0.93 0.00 0.00 -0.75 0.00 0.00 64.21 62.70 1nwb n SER 44 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1nwb n GLY 45 N 1.65 0.67 1.82 0.46 0.00 -1.21 -4.98 105.19 103.59 1nwb n GLY 45 Ca -0.32 -0.48 -0.01 0.00 0.00 0.00 0.00 46.02 45.21 1nwb n GLY 45 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 1nwb n PHE 46 N 0.00 -0.58 -3.63 1.61 -0.00 -0.74 -4.38 117.46 109.74 1nwb n PHE 46 Ca 0.00 -0.48 -0.24 0.00 -0.00 0.00 0.00 57.45 56.73 1nwb n PHE 46 Cb 0.00 0.83 -0.02 0.00 -0.00 0.00 0.00 39.48 40.29 1nwb n PHE 46 CO 0.00 0.00 0.00 1.14 -0.00 0.00 0.00 176.76 177.90 1nwb s GLN 47 N 0.04 3.48 -0.24 -4.13 1.03 -1.17 -4.85 119.66 113.82 1nwb s GLN 47 Ca 0.02 -0.45 -0.02 0.00 0.04 0.00 0.00 55.36 54.95 1nwb s GLN 47 Cb 0.12 -2.77 0.02 0.00 0.03 0.00 0.00 33.01 30.41 1nwb s GLN 47 CO -0.04 0.30 -0.06 0.71 -2.54 0.00 0.00 175.29 173.66 1nwb s TYR 48 N -2.10 3.04 0.43 9.60 1.51 -1.26 -1.86 117.35 126.71 1nwb s TYR 48 Ca 0.38 -1.45 -0.04 0.00 -1.01 0.00 0.00 57.07 54.95 1nwb s TYR 48 Cb -0.10 -2.06 -0.04 0.00 -0.11 0.00 0.00 41.96 39.65 1nwb s TYR 48 CO 0.32 -0.70 0.72 0.00 -1.11 0.00 0.00 175.55 174.77 1nwb s ALA 49 N 1.35 3.48 0.24 3.71 0.00 -1.25 -4.85 121.76 124.44 1nwb s ALA 49 Ca 0.01 -0.57 0.08 0.00 0.00 0.00 0.00 51.96 51.48 1nwb s ALA 49 Cb -0.16 -2.47 -0.05 0.00 0.00 0.00 0.00 23.12 20.43 1nwb s ALA 49 CO -0.05 -0.21 -0.12 0.00 0.00 0.00 0.00 175.76 175.39 1nwb s MET 50 N -4.50 1.45 -0.30 0.00 0.23 -1.26 -3.76 119.30 111.17 1nwb s MET 50 Ca 0.46 -1.68 -0.20 0.00 -1.03 0.00 0.00 55.69 53.23 1nwb s MET 50 Cb -0.10 -1.21 0.19 0.00 -1.53 0.00 0.00 34.83 32.18 1nwb s MET 50 CO 0.41 0.15 1.30 0.20 -2.03 0.00 0.00 175.02 175.05 1nwb s GLY 51 N -3.39 0.44 0.02 3.16 0.00 -1.26 -4.98 107.32 101.32 1nwb s GLY 51 Ca 0.26 3.61 -0.30 0.00 0.00 0.00 0.00 44.72 48.29 1nwb s GLY 51 CO 0.10 2.38 1.48 -0.11 0.00 0.00 0.00 173.10 176.95 1nwb s PHE 52 N 0.62 2.71 0.50 1.90 -0.12 -1.26 -3.82 117.98 118.51 1nwb s PHE 52 Ca -0.01 0.66 0.07 0.00 -0.05 0.00 0.00 56.93 57.59 1nwb s PHE 52 Cb -0.04 -3.76 0.02 0.00 -0.63 0.00 0.00 43.02 38.62 1nwb s PHE 52 CO -0.12 -2.91 0.47 0.34 -0.05 0.00 0.00 175.22 172.95 1nwb s ASP 53 N 2.05 4.89 0.25 1.98 2.15 -1.25 -5.00 116.67 121.74 1nwb s ASP 53 Ca 0.67 -0.97 -0.13 0.00 0.43 0.00 0.00 52.55 52.55 1nwb s ASP 53 Cb -0.34 -0.00 0.33 0.00 -0.30 0.00 0.00 42.92 42.61 1nwb s ASP 53 CO 0.28 -0.97 1.53 -0.90 -0.17 0.00 0.00 175.17 174.94 1nwb n ASP 54 N -1.77 -0.51 -2.80 -0.34 5.75 -1.26 -4.82 116.55 110.79 1nwb n ASP 54 Ca 0.04 1.71 0.01 0.00 -0.01 0.00 0.00 54.79 56.53 1nwb n ASP 54 Cb 0.63 -0.45 0.01 0.00 -1.03 0.00 0.00 41.12 40.28 1nwb n ASP 54 CO 0.00 0.00 0.00 1.07 -0.11 0.00 0.00 177.20 178.16 1nwb n THR 55 N -5.52 0.00 -2.09 2.12 5.66 -1.26 -5.10 114.28 108.09 1nwb n THR 55 Ca 0.13 -0.19 -0.32 0.00 -3.05 0.00 0.00 64.05 60.62 1nwb n THR 55 Cb 0.44 0.43 -0.00 0.00 -1.55 0.00 0.00 70.33 69.64 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 -2.11 4.16 0.81 1.08 0.11 -1.26 -5.05 120.40 118.14 1nwb s VAL 56 Ca 0.19 0.96 -0.11 0.00 -2.93 0.00 0.00 61.98 60.09 1nwb s VAL 56 Cb -0.01 -3.54 0.09 0.00 -1.53 0.00 0.00 36.38 31.39 1nwb s VAL 56 CO 0.01 -0.67 1.16 -1.61 -3.33 0.00 0.00 175.10 170.66 1nwb s GLU 57 N -4.29 1.85 -0.06 1.54 2.02 -1.26 -4.93 118.70 113.57 1nwb s GLU 57 Ca 0.61 -0.04 0.02 0.00 0.02 0.00 0.00 54.97 55.57 1nwb s GLU 57 Cb -0.13 -1.99 0.15 0.00 0.10 0.00 0.00 34.13 32.26 1nwb s GLU 57 CO 0.39 -1.62 0.89 -1.91 0.02 0.00 0.00 175.26 173.02 1nwb n GLU 58 N -3.28 1.61 0.00 1.61 4.07 -1.26 -3.93 120.64 119.45 1nwb n GLU 58 Ca 0.09 -0.62 0.00 0.00 -0.06 0.00 0.00 57.16 56.57 1nwb n GLU 58 Cb 0.61 -1.52 0.00 0.00 -0.06 0.00 0.00 31.44 30.47 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 0.14 -1.07 3.25 8.31 0.00 -1.26 -5.10 105.19 109.46 1nwb n GLY 59 Ca 0.08 0.51 -0.31 0.00 0.00 0.00 0.00 46.02 46.30 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 3.01 -0.97 1.61 -1.08 -1.25 -4.89 116.67 113.10 1nwb s ASP 60 Ca 0.00 -0.51 -0.26 0.00 -0.52 0.00 0.00 52.55 51.27 1nwb s ASP 60 Cb 0.00 -0.89 -0.15 0.00 -1.46 0.00 0.00 42.92 40.42 1nwb s ASP 60 CO 0.00 0.23 2.18 -1.00 0.52 0.00 0.00 175.17 177.10 1nwb s HIS 61 N -0.10 1.37 -0.01 -5.34 3.76 -1.25 -4.85 115.29 108.87 1nwb s HIS 61 Ca -0.05 1.73 -0.20 0.00 -0.15 0.00 0.00 55.06 56.38 1nwb s HIS 61 Cb -0.14 -3.55 -0.05 0.00 1.11 0.00 0.00 32.58 29.94 1nwb s HIS 61 CO 0.04 -1.21 0.58 0.54 -0.85 0.00 0.00 174.74 173.84 1nwb s VAL 62 N 14.50 4.92 0.17 -0.90 0.11 -1.23 -2.68 120.40 135.28 1nwb s VAL 62 Ca 0.82 1.22 0.11 0.00 -2.93 0.00 0.00 61.98 61.20 1nwb s VAL 62 Cb -0.08 -3.92 -0.04 0.00 -1.53 0.00 0.00 36.38 30.81 1nwb s VAL 62 CO 0.11 0.42 -0.21 0.12 -3.33 0.00 0.00 175.10 172.21 1nwb s PHE 63 N -0.19 2.39 -0.30 1.54 5.36 0.96 -4.34 117.98 123.41 1nwb s PHE 63 Ca 0.31 -0.33 -0.13 0.00 -0.96 0.00 0.00 56.93 55.82 1nwb s PHE 63 Cb -0.18 -1.22 -0.03 0.00 -0.34 0.00 0.00 43.02 41.25 1nwb s PHE 63 CO 0.17 0.45 0.29 -1.21 -1.46 0.00 0.00 175.22 173.45 1nwb s GLU 64 N -2.48 3.83 0.00 10.12 2.02 -1.26 -2.62 118.70 128.30 1nwb s GLU 64 Ca 0.20 -0.28 0.00 0.00 0.02 0.00 0.00 54.97 54.91 1nwb s GLU 64 Cb -0.09 -3.71 0.00 0.00 0.10 0.00 0.00 34.13 30.43 1nwb s GLU 64 CO 0.10 -0.31 0.00 0.66 0.02 0.00 0.00 175.26 175.72 1nwb n TYR 65 N 5.21 -0.82 -0.94 1.61 4.01 0.79 -4.95 117.16 122.07 1nwb n TYR 65 Ca -0.11 0.00 -0.43 0.00 -0.16 0.00 0.00 57.90 57.19 1nwb n TYR 65 Cb 0.51 0.00 -0.08 0.00 -0.31 0.00 0.00 39.34 39.46 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 -1.00 1.98 0.00 7.72 -0.08 -1.26 -3.46 116.55 120.46 1nwb n ASP 66 Ca 0.00 -2.62 0.00 0.00 -1.51 0.00 0.00 54.79 50.66 1nwb n ASP 66 Cb 0.00 -0.92 0.00 0.00 2.34 0.00 0.00 41.12 42.54 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 4.73 1.80 3.83 0.27 0.00 -1.26 -4.99 105.19 109.57 1nwb n GLY 67 Ca 0.49 0.00 -0.22 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 -3.39 3.70 0.09 1.61 1.01 -1.22 -4.57 120.40 117.62 1nwb s VAL 68 Ca 0.00 -1.43 0.08 0.00 0.00 0.00 0.00 61.98 60.63 1nwb s VAL 68 Cb 0.00 -3.21 -0.03 0.00 0.00 0.00 0.00 36.38 33.14 1nwb s VAL 68 CO 0.00 -0.22 -0.21 -0.54 0.00 0.00 0.00 175.10 174.13 1nwb s LYS 69 N -3.93 1.19 0.08 2.72 1.02 -0.79 -0.15 119.74 119.88 1nwb s LYS 69 Ca 0.38 -1.12 -0.08 0.00 0.02 0.00 0.00 55.97 55.17 1nwb s LYS 69 Cb -0.06 -1.43 -0.00 0.00 -0.52 0.00 0.00 37.83 35.82 1nwb s LYS 69 CO 0.26 0.34 0.18 0.08 -0.92 0.00 0.00 175.35 175.29 1nwb s VAL 70 N -1.07 0.14 0.07 3.17 1.01 -1.08 -2.84 120.40 119.81 1nwb s VAL 70 Ca 0.07 -1.18 -0.06 0.00 0.00 0.00 0.00 61.98 60.81 1nwb s VAL 70 Cb -0.10 -1.30 -0.02 0.00 0.00 0.00 0.00 36.38 34.97 1nwb s VAL 70 CO 0.04 -0.65 0.11 0.68 0.00 0.00 0.00 175.10 175.28 1nwb s VAL 71 N -3.71 0.17 -0.12 2.92 -7.23 0.76 -0.03 120.40 113.17 1nwb s VAL 71 Ca 0.04 -1.40 -0.06 0.00 -1.81 0.00 0.00 61.98 58.75 1nwb s VAL 71 Cb 0.04 -1.39 0.05 0.00 0.56 0.00 0.00 36.38 35.64 1nwb s VAL 71 CO -0.10 -0.77 0.28 -0.63 -0.31 0.00 0.00 175.10 173.56 1nwb s ILE 72 N -3.85 -0.08 0.70 -0.62 1.01 -1.09 -0.72 121.20 116.54 1nwb s ILE 72 Ca 0.05 0.15 -0.17 0.00 0.00 0.00 0.00 60.65 60.68 1nwb s ILE 72 Cb 0.06 -0.43 -0.10 0.00 0.01 0.00 0.00 42.46 42.00 1nwb s ILE 72 CO -0.11 0.06 0.04 0.47 0.00 0.00 0.00 174.94 175.41 1nwb n ASP 73 N 4.35 -2.99 0.20 3.58 9.92 -1.24 -3.82 116.55 126.56 1nwb n ASP 73 Ca -0.23 0.54 0.09 0.00 -0.53 0.00 0.00 54.79 54.65 1nwb n ASP 73 Cb 0.53 -1.00 0.31 0.00 -0.64 0.00 0.00 41.12 40.32 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 -0.35 0.00 0.00 -0.24 0.13 -1.97 0.31 132.00 129.88 1nwb h PRO 74 Ca -0.44 0.00 -0.28 0.00 -0.87 0.00 0.00 66.00 64.42 1nwb h PRO 74 Cb 1.38 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.46 1nwb h PRO 74 CO 0.39 0.25 -1.69 0.34 -0.23 0.00 0.00 178.00 177.06 1nwb n PHE 75 N -3.28 0.98 0.16 1.56 7.35 -1.26 -3.99 117.46 118.98 1nwb n PHE 75 Ca 0.01 0.35 0.12 0.00 -0.76 0.00 0.00 57.45 57.17 1nwb n PHE 75 Cb 0.52 -1.17 0.02 0.00 0.35 0.00 0.00 39.48 39.20 1nwb n PHE 75 CO 0.00 0.00 0.00 1.03 -0.76 0.00 0.00 176.76 177.03 1nwb h SER 76 N 0.00 0.00 -0.23 -2.13 0.87 -1.89 -3.36 113.55 106.80 1nwb h SER 76 Ca -0.28 -0.03 0.03 0.00 -1.23 0.00 0.00 61.79 60.28 1nwb h SER 76 Cb 1.97 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 63.90 1nwb h SER 76 CO 0.07 0.02 0.05 0.24 -0.53 0.00 0.00 176.83 176.68 1nwb h MET 77 N 0.00 0.14 0.00 2.24 2.86 -0.52 0.22 114.93 119.87 1nwb h MET 77 Ca 0.00 -0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.63 1nwb h MET 77 Cb 0.97 -0.03 0.00 0.00 0.06 0.00 0.00 31.60 32.60 1nwb h MET 77 CO 0.00 0.09 0.00 -0.35 1.06 0.00 0.00 176.91 177.71 1nwb n PRO 78 N -5.08 0.75 0.00 -0.22 -0.04 -1.26 -1.17 135.00 127.98 1nwb n PRO 78 Ca -0.02 0.00 0.11 0.00 -0.04 0.00 0.00 63.50 63.55 1nwb n PRO 78 Cb 0.10 -1.42 0.07 0.00 -0.04 0.00 0.00 33.50 32.21 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 -0.92 0.00 -2.06 0.54 4.19 0.04 -4.36 117.16 114.59 1nwb n TYR 79 Ca 0.15 0.00 -0.01 0.00 3.31 0.00 0.00 57.90 61.35 1nwb n TYR 79 Cb 0.07 0.00 -0.01 0.00 0.49 0.00 0.00 39.34 39.89 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 0.95 0.00 -1.65 2.97 0.24 -0.89 -5.03 118.33 114.92 1nwb n VAL 80 Ca 0.12 -0.12 -0.59 0.00 -2.04 0.00 0.00 64.34 61.71 1nwb n VAL 80 Cb 0.51 0.35 -0.08 0.00 -1.47 0.00 0.00 33.84 33.15 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 0.06 1.46 -2.31 -1.34 5.15 -0.32 0.15 115.26 118.12 1nwb n ASN 81 Ca -0.04 1.13 -0.03 0.00 -0.60 0.00 0.00 54.58 55.03 1nwb n ASN 81 Cb 0.67 -1.05 -0.00 0.00 -0.53 0.00 0.00 39.78 38.86 1nwb n ASN 81 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1nwb n GLY 82 N 3.18 -0.39 3.82 8.20 0.00 -0.89 -4.87 105.19 114.24 1nwb n GLY 82 Ca 0.24 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.96 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 -2.05 2.49 -0.39 4.61 0.00 0.40 -4.34 121.76 122.48 1nwb s ALA 83 Ca 0.00 -0.09 -0.06 0.00 0.00 0.00 0.00 51.96 51.81 1nwb s ALA 83 Cb 0.00 -3.13 0.08 0.00 0.00 0.00 0.00 23.12 20.07 1nwb s ALA 83 CO 0.00 -1.46 0.19 -1.21 0.00 0.00 0.00 175.76 173.28 1nwb s GLU 84 N -5.12 2.41 -0.40 0.00 2.02 -1.11 -0.49 118.70 116.00 1nwb s GLU 84 Ca 0.59 -1.50 -0.11 0.00 0.02 0.00 0.00 54.97 53.97 1nwb s GLU 84 Cb -0.14 -3.59 0.05 0.00 0.10 0.00 0.00 34.13 30.54 1nwb s GLU 84 CO 0.54 -0.91 0.25 -1.17 0.02 0.00 0.00 175.26 174.00 1nwb s LEU 85 N 1.31 4.96 -0.56 1.80 2.96 -0.49 0.14 118.68 128.81 1nwb s LEU 85 Ca 0.03 -1.18 -0.18 0.00 -0.22 0.00 0.00 54.13 52.58 1nwb s LEU 85 Cb -0.22 -2.04 0.11 0.00 0.50 0.00 0.00 46.19 44.54 1nwb s LEU 85 CO -0.00 -0.46 0.61 -1.81 -1.32 0.00 0.00 176.35 173.36 1nwb s ASP 86 N 1.84 6.19 -0.11 3.68 1.11 0.47 -3.18 116.67 126.66 1nwb s ASP 86 Ca 0.02 -1.51 -0.25 0.00 0.18 0.00 0.00 52.55 51.00 1nwb s ASP 86 Cb -0.21 -2.26 -0.03 0.00 1.07 0.00 0.00 42.92 41.49 1nwb s ASP 86 CO 0.05 -0.98 0.77 -0.47 1.18 0.00 0.00 175.17 175.73 1nwb s TYR 87 N 2.25 3.51 0.41 4.23 5.04 -1.26 -2.33 117.35 129.20 1nwb s TYR 87 Ca 0.08 1.28 -0.12 0.00 -2.44 0.00 0.00 57.07 55.87 1nwb s TYR 87 Cb -0.26 -2.92 -0.07 0.00 0.35 0.00 0.00 41.96 39.07 1nwb s TYR 87 CO 0.06 -0.06 0.80 0.08 -1.34 0.00 0.00 175.55 175.08 1nwb s VAL 88 N 1.40 4.73 -0.12 3.14 1.01 -0.91 -4.09 120.40 125.56 1nwb s VAL 88 Ca 0.39 0.75 0.00 0.00 0.00 0.00 0.00 61.98 63.12 1nwb s VAL 88 Cb -0.18 -3.71 0.02 0.00 0.00 0.00 0.00 36.38 32.51 1nwb s VAL 88 CO 0.17 -0.50 -0.11 -0.69 0.00 0.00 0.00 175.10 173.97 1nwb s VAL 89 N -2.35 1.28 0.15 2.92 1.01 -1.26 -0.89 120.40 121.26 1nwb s VAL 89 Ca 0.53 -0.47 -0.11 0.00 0.00 0.00 0.00 61.98 61.93 1nwb s VAL 89 Cb -0.10 -1.23 0.04 0.00 0.00 0.00 0.00 36.38 35.09 1nwb s VAL 89 CO 0.29 0.41 0.55 0.47 0.00 0.00 0.00 175.10 176.82 1nwb n ASP 90 N 4.66 -1.14 0.00 3.32 8.00 -1.07 -4.92 116.55 125.40 1nwb n ASP 90 Ca -0.16 -1.68 0.00 0.00 0.71 0.00 0.00 54.79 53.66 1nwb n ASP 90 Cb 0.50 1.87 0.00 0.00 -0.02 0.00 0.00 41.12 43.48 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 -0.39 0.00 -0.30 1.24 7.35 -1.26 -0.74 117.46 123.36 1nwb n PHE 91 Ca -0.03 0.00 0.03 0.00 -0.76 0.00 0.00 57.45 56.70 1nwb n PHE 91 Cb 0.34 0.00 0.27 0.00 0.35 0.00 0.00 39.48 40.44 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 9.79 3.54 0.00 -4.13 2.81 -1.26 -4.84 117.12 123.04 1nwb n MET 92 Ca 0.00 -2.14 0.00 0.00 -1.81 0.00 0.00 57.70 53.75 1nwb n MET 92 Cb 0.00 -2.01 0.00 0.00 -0.71 0.00 0.00 33.22 30.50 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 0.35 0.51 0.00 3.03 0.00 0.08 -5.18 105.19 103.99 1nwb n GLY 93 Ca 0.20 0.43 0.00 0.00 0.00 0.00 0.00 46.02 46.65 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 -1.46 3.29 -0.02 0.00 -1.18 -2.60 105.19 103.21 1nwb n GLY 94 Ca 0.00 -1.01 -0.24 0.00 0.00 0.00 0.00 46.02 44.76 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 -0.15 3.00 3.00 -0.02 0.00 -0.07 -4.83 105.19 106.13 1nwb n GLY 95 Ca 0.00 -2.30 -0.25 0.00 0.00 0.00 0.00 46.02 43.47 1nwb n GLY 95 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1nwb s PHE 96 N -2.44 1.44 -0.17 1.61 0.40 -1.26 -2.15 117.98 115.40 1nwb s PHE 96 Ca 0.20 -0.56 -0.06 0.00 -0.60 0.00 0.00 56.93 55.92 1nwb s PHE 96 Cb -0.02 -1.08 0.08 0.00 0.51 0.00 0.00 43.02 42.52 1nwb s PHE 96 CO 0.13 -0.31 0.35 0.99 0.70 0.00 0.00 175.22 177.07 1nwb s THR 97 N 0.84 -0.55 0.02 0.64 2.01 -0.99 -4.65 115.64 112.97 1nwb s THR 97 Ca -0.11 0.20 0.08 0.00 0.31 0.00 0.00 61.69 62.17 1nwb s THR 97 Cb -0.15 -0.58 -0.02 0.00 0.01 0.00 0.00 72.50 71.75 1nwb s THR 97 CO 0.02 0.07 -0.25 -0.51 -0.69 0.00 0.00 174.62 173.26 1nwb s ILE 98 N 2.53 2.00 -0.09 1.82 2.07 -1.26 0.18 121.20 128.44 1nwb s ILE 98 Ca 0.00 -1.25 0.02 0.00 -1.41 0.00 0.00 60.65 58.02 1nwb s ILE 98 Cb -0.12 -1.70 0.01 0.00 0.13 0.00 0.00 42.46 40.78 1nwb s ILE 98 CO -0.11 0.40 -0.14 -0.60 -1.91 0.00 0.00 174.94 172.58 1nwb s ARG 99 N -1.02 2.02 -0.06 3.50 3.52 0.12 -4.94 118.95 122.09 1nwb s ARG 99 Ca 0.10 -0.50 -0.08 0.00 -0.13 0.00 0.00 55.73 55.12 1nwb s ARG 99 Cb -0.10 -1.69 -0.04 0.00 -1.56 0.00 0.00 34.95 31.56 1nwb s ARG 99 CO 0.01 -0.01 0.22 0.54 -0.81 0.00 0.00 175.30 175.25 1nwb s ASN 100 N 0.82 6.49 0.00 -2.12 2.20 -1.26 -2.77 114.94 118.30 1nwb s ASN 100 Ca -0.11 0.57 0.24 0.00 -0.94 0.00 0.00 52.86 52.62 1nwb s ASN 100 Cb -0.15 -2.10 1.44 0.00 -2.00 0.00 0.00 41.25 38.43 1nwb s ASN 100 CO 0.02 0.34 1.80 -0.81 -2.94 0.00 0.00 177.10 175.51