#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 0.56 0.37 2.12 -2.07 -1.26 -5.15 119.66 114.24 1nwb s GLN 2 Ca 0.00 -0.08 -0.05 0.00 -1.82 0.00 0.00 55.36 53.41 1nwb s GLN 2 Cb 0.00 -0.61 -0.05 0.00 -1.09 0.00 0.00 33.01 31.26 1nwb s GLN 2 CO 0.00 -0.04 0.66 -1.21 -1.32 0.00 0.00 175.29 173.38 1nwb s GLU 3 N 0.65 3.62 -1.16 9.60 2.02 -1.26 -4.96 118.70 127.21 1nwb s GLU 3 Ca -0.08 0.11 -0.23 0.00 0.02 0.00 0.00 54.97 54.79 1nwb s GLU 3 Cb -0.11 -2.52 -0.10 0.00 0.10 0.00 0.00 34.13 31.50 1nwb s GLU 3 CO -0.00 0.04 1.94 0.94 0.02 0.00 0.00 175.26 178.20 1nwb n GLN 4 N -1.48 1.55 -2.13 1.61 7.27 -1.26 -4.91 117.38 118.04 1nwb n GLN 4 Ca -0.01 -2.42 -0.42 0.00 0.07 0.00 0.00 57.00 54.23 1nwb n GLN 4 Cb 0.55 -3.70 -0.03 0.00 2.41 0.00 0.00 30.24 29.47 1nwb n GLN 4 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1nwb s ALA 5 N 10.94 3.61 -0.30 1.69 0.00 -1.26 -4.91 121.76 131.53 1nwb s ALA 5 Ca 0.68 0.99 -0.16 0.00 0.00 0.00 0.00 51.96 53.48 1nwb s ALA 5 Cb 0.00 -3.62 0.18 0.00 0.00 0.00 0.00 23.12 19.67 1nwb s ALA 5 CO 0.14 -0.96 1.09 -1.14 0.00 0.00 0.00 175.76 174.89 1nwb s GLN 6 N 2.40 0.20 -0.42 0.00 0.74 -1.26 -5.12 119.66 116.20 1nwb s GLN 6 Ca 0.67 0.48 -0.01 0.00 0.05 0.00 0.00 55.36 56.55 1nwb s GLN 6 Cb -0.34 0.29 0.11 0.00 1.10 0.00 0.00 33.01 34.17 1nwb s GLN 6 CO 0.28 -0.09 0.19 -1.14 -0.55 0.00 0.00 175.29 173.98 1nwb s GLN 7 N 2.40 1.91 0.61 1.67 0.74 -1.26 -4.47 119.66 121.26 1nwb s GLN 7 Ca -0.01 -1.95 -0.10 0.00 0.05 0.00 0.00 55.36 53.35 1nwb s GLN 7 Cb -0.05 -3.48 -0.03 0.00 1.10 0.00 0.00 33.01 30.55 1nwb s GLN 7 CO -0.16 -1.05 0.99 -0.06 -0.55 0.00 0.00 175.29 174.46 1nwb s PHE 8 N 0.89 3.56 -0.30 1.67 0.40 -1.26 -5.02 117.98 117.91 1nwb s PHE 8 Ca 0.10 1.15 -0.24 0.00 -0.60 0.00 0.00 56.93 57.34 1nwb s PHE 8 Cb -0.22 -2.70 0.00 0.00 0.51 0.00 0.00 43.02 40.61 1nwb s PHE 8 CO -0.05 -0.70 0.80 0.42 0.70 0.00 0.00 175.22 176.39 1nwb s ILE 9 N -3.13 4.78 -0.30 0.64 -1.09 -1.26 -4.99 121.20 115.86 1nwb s ILE 9 Ca 0.54 1.23 -0.04 0.00 -2.23 0.00 0.00 60.65 60.15 1nwb s ILE 9 Cb -0.11 -4.16 0.17 0.00 -1.58 0.00 0.00 42.46 36.78 1nwb s ILE 9 CO 0.52 -0.25 0.61 0.12 -1.23 0.00 0.00 174.94 174.70 1nwb s PHE 10 N 2.98 -1.50 -0.16 3.97 5.36 -1.26 -2.55 117.98 124.82 1nwb s PHE 10 Ca 0.33 1.88 -0.06 0.00 -0.96 0.00 0.00 56.93 58.12 1nwb s PHE 10 Cb -0.14 0.62 -0.04 0.00 -0.34 0.00 0.00 43.02 43.13 1nwb s PHE 10 CO 0.12 -0.81 0.03 0.15 -1.46 0.00 0.00 175.22 173.26 1nwb s LYS 11 N 2.86 3.76 -0.07 10.12 1.02 -1.22 -5.05 119.74 131.16 1nwb s LYS 11 Ca 0.12 -0.39 0.03 0.00 0.02 0.00 0.00 55.97 55.76 1nwb s LYS 11 Cb -0.14 -3.08 0.01 0.00 -0.52 0.00 0.00 37.83 34.09 1nwb s LYS 11 CO -0.20 0.34 -0.16 0.54 -0.92 0.00 0.00 175.35 174.96 1nwb s VAL 12 N 0.15 1.39 0.57 3.17 0.11 -1.26 -2.54 120.40 121.99 1nwb s VAL 12 Ca 0.03 -0.63 -0.19 0.00 -2.93 0.00 0.00 61.98 58.26 1nwb s VAL 12 Cb -0.13 -1.24 -0.06 0.00 -1.53 0.00 0.00 36.38 33.42 1nwb s VAL 12 CO 0.01 0.41 0.85 0.35 -3.33 0.00 0.00 175.10 173.39 1nwb n THR 13 N 3.71 3.19 0.15 5.04 -2.24 -1.23 -4.71 114.28 118.19 1nwb n THR 13 Ca -0.22 -0.50 0.18 0.00 -2.27 0.00 0.00 64.05 61.24 1nwb n THR 13 Cb 0.52 -1.02 0.78 0.00 -2.10 0.00 0.00 70.33 68.51 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 0.52 0.00 -0.70 3.42 3.32 -1.98 0.29 116.42 121.30 1nwb h ASP 14 Ca -0.47 0.00 -0.06 0.00 0.02 0.00 0.00 57.03 56.52 1nwb h ASP 14 Cb 1.37 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 40.89 1nwb h ASP 14 CO 0.50 0.00 0.20 0.50 -1.72 0.00 0.00 179.24 178.73 1nwb h LYS 15 N 0.00 1.10 0.64 3.56 3.64 -1.87 0.68 116.57 124.32 1nwb h LYS 15 Ca 0.14 -0.25 -0.03 0.00 -1.27 0.00 0.00 60.65 59.24 1nwb h LYS 15 Cb 0.71 -0.15 0.01 0.00 -0.41 0.00 0.00 32.23 32.38 1nwb h LYS 15 CO -0.00 0.96 -0.31 0.00 -2.27 0.00 0.00 179.45 177.83 1nwb h ALA 16 N 1.09 -0.86 -0.11 5.00 0.00 -0.61 0.53 119.26 124.30 1nwb h ALA 16 Ca 0.22 -0.21 0.03 0.00 0.00 0.00 0.00 54.91 54.96 1nwb h ALA 16 Cb 0.33 0.33 -0.04 0.00 0.00 0.00 0.00 17.79 18.41 1nwb h ALA 16 CO -0.00 -0.87 -0.11 0.28 0.00 0.00 0.00 179.25 178.54 1nwb h VAL 17 N -1.08 0.68 -1.00 0.00 2.07 -1.39 -0.99 116.25 114.54 1nwb h VAL 17 Ca -0.09 0.00 0.18 0.00 0.82 0.00 0.00 66.70 67.61 1nwb h VAL 17 Cb 0.70 0.68 -0.10 0.00 -1.52 0.00 0.00 31.29 31.05 1nwb h VAL 17 CO 0.14 0.00 0.60 -0.33 0.02 0.00 0.00 177.57 178.01 1nwb h GLU 18 N -0.14 0.77 -0.05 1.57 5.08 0.39 0.77 114.58 122.96 1nwb h GLU 18 Ca 0.08 -0.05 0.02 0.00 -1.00 0.00 0.00 59.36 58.41 1nwb h GLU 18 Cb 0.26 -0.17 -0.00 0.00 0.50 0.00 0.00 28.75 29.33 1nwb h GLU 18 CO -0.19 0.51 0.06 1.49 -1.00 0.00 0.00 179.01 179.88 1nwb h GLU 19 N 0.79 0.00 0.17 2.33 4.57 0.49 0.76 114.58 123.70 1nwb h GLU 19 Ca 0.56 0.00 -0.31 0.00 -1.18 0.00 0.00 59.36 58.43 1nwb h GLU 19 Cb 0.83 0.00 0.01 0.00 -0.16 0.00 0.00 28.75 29.43 1nwb h GLU 19 CO -0.37 0.00 -1.53 0.82 -1.18 0.00 0.00 179.01 176.75 1nwb h ILE 20 N 0.00 1.07 -0.43 2.32 1.08 0.81 -2.21 117.51 120.14 1nwb h ILE 20 Ca 0.02 -2.51 -0.08 0.00 -0.39 0.00 0.00 64.86 61.90 1nwb h ILE 20 Cb 0.15 2.84 -0.01 0.00 -3.07 0.00 0.00 36.82 36.72 1nwb h ILE 20 CO -0.00 0.80 -0.04 0.11 -0.69 0.00 0.00 178.15 178.32 1nwb h LYS 21 N -0.05 0.80 -0.16 2.37 1.57 0.15 0.99 116.57 122.24 1nwb h LYS 21 Ca -0.30 -0.28 -0.02 0.00 -1.87 0.00 0.00 60.65 58.18 1nwb h LYS 21 Cb 1.97 -0.06 -0.01 0.00 0.08 0.00 0.00 32.23 34.22 1nwb h LYS 21 CO 0.16 0.89 0.02 -0.22 -0.57 0.00 0.00 179.45 179.72 1nwb h LYS 22 N 0.63 0.27 0.65 3.15 3.64 0.35 0.62 116.57 125.87 1nwb h LYS 22 Ca 0.12 -0.08 -0.02 0.00 -1.27 0.00 0.00 60.65 59.40 1nwb h LYS 22 Cb 0.56 -0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 32.34 1nwb h LYS 22 CO 0.03 0.46 -0.48 0.28 -2.27 0.00 0.00 179.45 177.47 1nwb h VAL 23 N 0.03 0.04 -0.63 2.00 2.07 -1.28 -0.74 116.25 117.75 1nwb h VAL 23 Ca 0.05 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.62 1nwb h VAL 23 Cb 0.33 0.04 -0.04 0.00 -1.52 0.00 0.00 31.29 30.10 1nwb h VAL 23 CO 0.00 0.00 0.42 0.00 0.02 0.00 0.00 177.57 178.01 1nwb h ALA 24 N -0.96 1.77 -0.07 1.67 0.00 -0.80 0.17 119.26 121.04 1nwb h ALA 24 Ca -0.08 -0.02 0.02 0.00 0.00 0.00 0.00 54.91 54.83 1nwb h ALA 24 Cb 0.91 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 18.53 1nwb h ALA 24 CO 0.03 0.14 0.05 1.96 0.00 0.00 0.00 179.25 181.43 1nwb h GLN 25 N 0.64 0.00 -0.01 0.00 1.08 0.11 0.54 115.11 117.47 1nwb h GLN 25 Ca 0.27 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.47 1nwb h GLN 25 Cb 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.67 1nwb h GLN 25 CO -0.08 0.00 -0.12 -1.91 -0.95 0.00 0.00 178.83 175.76 1nwb n GLU 26 N -4.37 0.87 -0.06 1.46 2.13 0.56 -3.27 120.64 117.95 1nwb n GLU 26 Ca -0.01 -0.37 0.06 0.00 0.66 0.00 0.00 57.16 57.50 1nwb n GLU 26 Cb 0.16 -1.49 0.09 0.00 0.27 0.00 0.00 31.44 30.46 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 -0.74 2.10 -2.56 4.31 3.02 0.15 -4.95 115.26 116.59 1nwb n ASN 27 Ca 0.15 -2.67 -0.13 0.00 -0.03 0.00 0.00 54.58 51.90 1nwb n ASN 27 Cb 0.29 -0.28 -0.00 0.00 -0.61 0.00 0.00 39.78 39.18 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 -1.06 -3.80 -4.83 6.41 2.85 -0.10 -4.91 115.26 109.81 1nwb n ASN 28 Ca 0.10 0.14 -0.38 0.00 -0.11 0.00 0.00 54.58 54.33 1nwb n ASN 28 Cb 0.52 -3.23 -0.06 0.00 1.24 0.00 0.00 39.78 38.25 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 -2.63 4.92 0.00 -1.44 1.01 0.10 -4.96 121.20 118.19 1nwb s ILE 29 Ca 0.05 0.96 0.00 0.00 0.00 0.00 0.00 60.65 61.66 1nwb s ILE 29 Cb -0.03 -3.78 0.00 0.00 0.01 0.00 0.00 42.46 38.67 1nwb s ILE 29 CO 0.06 0.53 0.88 -0.62 0.00 0.00 0.00 174.94 175.80 1nwb n GLU 30 N 1.67 2.10 -2.94 2.79 1.02 -1.26 -4.25 120.64 119.76 1nwb n GLU 30 Ca -0.12 -1.27 -0.14 0.00 -0.02 0.00 0.00 57.16 55.61 1nwb n GLU 30 Cb 0.52 -0.99 0.01 0.00 -0.02 0.00 0.00 31.44 30.96 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 -0.39 -1.34 -4.72 1.62 6.94 -1.26 -4.91 115.26 111.21 1nwb n ASN 31 Ca 0.00 -3.18 -0.42 0.00 -0.02 0.00 0.00 54.58 50.96 1nwb n ASN 31 Cb 0.20 0.79 -0.03 0.00 -2.36 0.00 0.00 39.78 38.37 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 -0.42 4.47 -0.46 -0.53 0.04 -1.26 -4.87 135.00 131.97 1nwb s PRO 32 Ca 0.32 1.72 -0.13 0.00 0.04 0.00 0.00 61.00 62.95 1nwb s PRO 32 Cb 0.25 -3.35 0.08 0.00 0.04 0.00 0.00 34.50 31.52 1nwb s PRO 32 CO -0.14 -0.18 0.36 0.42 0.04 0.00 0.00 177.00 177.51 1nwb s ILE 33 N 0.81 4.90 -0.23 0.56 1.01 -1.25 -2.79 121.20 124.22 1nwb s ILE 33 Ca 0.56 -1.23 -0.18 0.00 0.00 0.00 0.00 60.65 59.81 1nwb s ILE 33 Cb -0.29 -3.98 -0.03 0.00 0.01 0.00 0.00 42.46 38.18 1nwb s ILE 33 CO 0.30 -0.59 0.50 -0.22 0.00 0.00 0.00 174.94 174.93 1nwb s LEU 34 N 1.56 4.10 -0.14 2.97 2.96 -0.41 -2.32 118.68 127.41 1nwb s LEU 34 Ca 0.04 0.58 0.00 0.00 -0.22 0.00 0.00 54.13 54.53 1nwb s LEU 34 Cb -0.25 -2.66 -0.01 0.00 0.50 0.00 0.00 46.19 43.78 1nwb s LEU 34 CO 0.05 -0.21 -0.14 0.00 -1.32 0.00 0.00 176.35 174.72 1nwb s ARG 35 N 1.89 3.31 -0.42 1.98 1.70 -1.24 -0.37 118.95 125.80 1nwb s ARG 35 Ca 0.22 -0.72 -0.16 0.00 -0.47 0.00 0.00 55.73 54.60 1nwb s ARG 35 Cb -0.15 -2.62 0.02 0.00 -0.57 0.00 0.00 34.95 31.63 1nwb s ARG 35 CO 0.09 0.14 0.37 0.42 -1.08 0.00 0.00 175.30 175.24 1nwb s ILE 36 N 0.53 5.17 0.20 4.99 1.09 -1.00 -4.28 121.20 127.91 1nwb s ILE 36 Ca -0.09 -0.51 0.09 0.00 -1.10 0.00 0.00 60.65 59.04 1nwb s ILE 36 Cb -0.16 -3.99 -0.05 0.00 -1.06 0.00 0.00 42.46 37.21 1nwb s ILE 36 CO 0.04 -0.37 -0.18 -0.60 -0.10 0.00 0.00 174.94 173.73 1nwb s ARG 37 N 1.91 1.40 -0.27 2.79 3.00 -1.26 -3.32 118.95 123.21 1nwb s ARG 37 Ca 0.08 -1.55 -0.26 0.00 -1.00 0.00 0.00 55.73 53.00 1nwb s ARG 37 Cb -0.18 -1.41 0.00 0.00 0.00 0.00 0.00 34.95 33.37 1nwb s ARG 37 CO 0.12 0.27 0.89 0.08 0.00 0.00 0.00 175.30 176.65 1nwb s VAL 38 N -2.40 4.75 -0.40 7.11 1.01 -1.26 -3.53 120.40 125.67 1nwb s VAL 38 Ca 0.21 1.56 0.01 0.00 0.00 0.00 0.00 61.98 63.77 1nwb s VAL 38 Cb -0.04 -4.20 0.14 0.00 0.00 0.00 0.00 36.38 32.28 1nwb s VAL 38 CO 0.09 -0.20 0.24 0.68 0.00 0.00 0.00 175.10 175.91 1nwb s VAL 39 N 3.05 0.71 -0.85 2.92 -7.23 -1.18 -5.01 120.40 112.81 1nwb s VAL 39 Ca 0.37 -2.20 -0.07 0.00 -1.81 0.00 0.00 61.98 58.27 1nwb s VAL 39 Cb -0.14 -1.50 -0.11 0.00 0.56 0.00 0.00 36.38 35.18 1nwb s VAL 39 CO 0.10 -0.98 2.59 -0.81 -0.31 0.00 0.00 175.10 175.68 1nwb n PRO 40 N 3.66 2.39 0.21 4.82 -0.04 -1.26 -3.62 135.00 141.15 1nwb n PRO 40 Ca 0.13 -1.46 -0.08 0.00 -0.04 0.00 0.00 63.50 62.05 1nwb n PRO 40 Cb 0.37 -2.38 -0.04 0.00 -0.04 0.00 0.00 33.50 31.41 1nwb n PRO 40 CO 0.00 0.00 0.00 0.78 -0.04 0.00 0.00 175.50 176.24 1nwb h GLY 41 N 6.98 -0.64 -4.11 0.55 0.00 -1.86 -3.43 103.07 100.57 1nwb h GLY 41 Ca 0.50 0.25 -0.52 0.00 0.00 0.00 0.00 47.33 47.56 1nwb h GLY 41 CO 1.19 -0.23 0.59 -0.32 0.00 0.00 0.00 176.54 177.78 1nwb s GLY 42 N -1.41 2.69 0.17 4.60 0.00 -1.21 -4.92 107.32 107.23 1nwb s GLY 42 Ca -0.08 1.03 -0.15 0.00 0.00 0.00 0.00 44.72 45.52 1nwb s GLY 42 CO 0.25 1.89 1.72 0.00 0.00 0.00 0.00 173.10 176.96 1nwb n SER 44 N -5.11 3.16 -2.63 0.00 2.88 -1.26 -4.60 113.62 106.06 1nwb n SER 44 Ca 0.03 -2.47 -0.18 0.00 -1.33 0.00 0.00 58.87 54.92 1nwb n SER 44 Cb 0.19 -0.34 0.01 0.00 -0.75 0.00 0.00 64.21 63.32 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 -0.12 3.73 3.57 0.46 0.00 -0.84 -5.05 105.19 106.94 1nwb n GLY 45 Ca 0.14 -2.01 -0.43 0.00 0.00 0.00 0.00 46.02 43.73 1nwb n GLY 45 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1nwb s PHE 46 N -3.27 2.96 0.28 1.61 -0.12 -1.10 -3.32 117.98 115.02 1nwb s PHE 46 Ca 0.38 0.48 -0.05 0.00 -0.05 0.00 0.00 56.93 57.69 1nwb s PHE 46 Cb 0.42 -3.88 -0.01 0.00 -0.63 0.00 0.00 43.02 38.92 1nwb s PHE 46 CO -0.07 -1.03 0.39 -0.65 -0.05 0.00 0.00 175.22 173.82 1nwb s GLN 47 N 3.67 1.65 -0.26 1.99 1.11 -1.24 -4.94 119.66 121.64 1nwb s GLN 47 Ca 0.37 -1.60 -0.21 0.00 0.01 0.00 0.00 55.36 53.94 1nwb s GLN 47 Cb -0.11 0.41 -0.02 0.00 -1.01 0.00 0.00 33.01 32.29 1nwb s GLN 47 CO 0.24 -0.66 0.65 0.71 0.01 0.00 0.00 175.29 176.25 1nwb s TYR 48 N -3.59 3.27 0.50 0.91 1.51 -1.26 -3.13 117.35 115.56 1nwb s TYR 48 Ca 0.30 0.82 -0.07 0.00 -1.01 0.00 0.00 57.07 57.11 1nwb s TYR 48 Cb 0.01 -2.89 -0.04 0.00 -0.11 0.00 0.00 41.96 38.93 1nwb s TYR 48 CO 0.16 -0.36 0.83 0.00 -1.11 0.00 0.00 175.55 175.07 1nwb s ALA 49 N 2.57 3.34 0.54 3.71 0.00 -1.23 -4.77 121.76 125.92 1nwb s ALA 49 Ca 0.27 -0.38 0.07 0.00 0.00 0.00 0.00 51.96 51.92 1nwb s ALA 49 Cb -0.15 -2.70 0.06 0.00 0.00 0.00 0.00 23.12 20.33 1nwb s ALA 49 CO 0.09 -0.37 0.75 -1.64 0.00 0.00 0.00 175.76 174.59 1nwb s MET 50 N -4.70 2.41 -0.10 0.00 -1.94 -1.26 -4.06 119.30 109.65 1nwb s MET 50 Ca 0.49 -1.40 -0.33 0.00 -1.71 0.00 0.00 55.69 52.74 1nwb s MET 50 Cb -0.10 -2.64 0.14 0.00 2.01 0.00 0.00 34.83 34.24 1nwb s MET 50 CO 0.45 -0.74 1.39 0.20 -0.01 0.00 0.00 175.02 176.30 1nwb s GLY 51 N -4.56 -0.44 -0.33 -0.03 0.00 -1.26 -4.97 107.32 95.72 1nwb s GLY 51 Ca 0.60 1.00 -0.00 0.00 0.00 0.00 0.00 44.72 46.32 1nwb s GLY 51 CO 0.38 0.22 0.12 -0.11 0.00 0.00 0.00 173.10 173.71 1nwb s PHE 52 N -2.15 1.73 -0.08 1.90 -0.71 -1.24 -3.68 117.98 113.75 1nwb s PHE 52 Ca 0.14 -1.85 0.01 0.00 -1.04 0.00 0.00 56.93 54.19 1nwb s PHE 52 Cb 0.06 -1.72 0.02 0.00 -1.21 0.00 0.00 43.02 40.17 1nwb s PHE 52 CO -0.06 -0.86 -0.08 -0.51 -1.34 0.00 0.00 175.22 172.37 1nwb s ASP 53 N 1.40 1.69 0.09 1.98 1.11 -0.98 -4.87 116.67 117.09 1nwb s ASP 53 Ca 0.11 -0.24 -0.19 0.00 0.18 0.00 0.00 52.55 52.41 1nwb s ASP 53 Cb -0.19 -0.71 -0.08 0.00 1.07 0.00 0.00 42.92 43.01 1nwb s ASP 53 CO -0.20 -0.05 1.55 -0.78 1.18 0.00 0.00 175.17 176.86 1nwb h ASP 54 N 7.51 0.39 -2.26 0.27 3.58 -1.92 -3.40 116.42 120.59 1nwb h ASP 54 Ca -0.31 -0.27 -0.54 0.00 0.42 0.00 0.00 57.03 56.32 1nwb h ASP 54 Cb 1.16 -0.11 0.24 0.00 1.72 0.00 0.00 39.33 42.34 1nwb h ASP 54 CO 0.43 0.57 -1.63 1.07 -2.88 0.00 0.00 179.24 176.81 1nwb n THR 55 N -4.68 0.00 -4.00 2.25 5.66 -1.26 -5.01 114.28 107.24 1nwb n THR 55 Ca -0.03 -0.42 -0.08 0.00 -3.05 0.00 0.00 64.05 60.46 1nwb n THR 55 Cb 0.21 -0.13 -0.10 0.00 -1.55 0.00 0.00 70.33 68.76 1nwb n THR 55 CO 0.00 0.00 0.00 -0.69 -3.05 0.00 0.00 175.07 171.33 1nwb s VAL 56 N -2.08 0.16 0.69 1.08 1.01 -1.26 -5.09 120.40 114.91 1nwb s VAL 56 Ca 0.43 -1.29 -0.06 0.00 0.00 0.00 0.00 61.98 61.07 1nwb s VAL 56 Cb -0.18 -0.94 0.07 0.00 0.00 0.00 0.00 36.38 35.33 1nwb s VAL 56 CO 0.79 -0.71 0.99 -1.61 0.00 0.00 0.00 175.10 174.57 1nwb s GLU 57 N -2.76 2.15 -0.08 2.72 0.41 -1.26 -4.95 118.70 114.94 1nwb s GLU 57 Ca -0.04 -0.37 0.02 0.00 -0.41 0.00 0.00 54.97 54.17 1nwb s GLU 57 Cb -0.00 -2.21 0.18 0.00 -1.78 0.00 0.00 34.13 30.32 1nwb s GLU 57 CO -0.06 -1.23 0.97 -1.91 -0.49 0.00 0.00 175.26 172.55 1nwb n GLU 58 N -2.87 1.66 0.00 1.61 2.13 -1.26 -3.99 120.64 117.92 1nwb n GLU 58 Ca 0.09 -0.73 0.00 0.00 0.66 0.00 0.00 57.16 57.18 1nwb n GLU 58 Cb 0.60 -1.51 0.00 0.00 0.27 0.00 0.00 31.44 30.80 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 0.13 -0.64 3.88 8.31 0.00 -1.26 -5.10 105.19 110.51 1nwb n GLY 59 Ca 0.10 0.27 -0.35 0.00 0.00 0.00 0.00 46.02 46.03 1nwb n GLY 59 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1nwb s ASP 60 N 0.00 6.51 -0.60 1.61 1.01 -1.26 -4.68 116.67 119.26 1nwb s ASP 60 Ca 0.00 0.59 -0.27 0.00 0.71 0.00 0.00 52.55 53.58 1nwb s ASP 60 Cb 0.00 -2.10 0.00 0.00 1.01 0.00 0.00 42.92 41.83 1nwb s ASP 60 CO 0.00 0.28 1.58 -1.00 0.21 0.00 0.00 175.17 176.24 1nwb s HIS 61 N -1.24 2.02 -0.30 4.23 3.76 -0.94 -4.80 115.29 118.02 1nwb s HIS 61 Ca 0.25 0.49 -0.29 0.00 -0.15 0.00 0.00 55.06 55.37 1nwb s HIS 61 Cb -0.13 -4.31 0.00 0.00 1.11 0.00 0.00 32.58 29.25 1nwb s HIS 61 CO 0.14 -2.19 1.29 0.08 -0.85 0.00 0.00 174.74 173.21 1nwb s VAL 62 N 7.16 4.16 -0.26 -0.90 1.01 -1.25 -1.90 120.40 128.42 1nwb s VAL 62 Ca 0.56 1.31 -0.01 0.00 0.00 0.00 0.00 61.98 63.85 1nwb s VAL 62 Cb -0.12 -4.17 0.04 0.00 0.00 0.00 0.00 36.38 32.13 1nwb s VAL 62 CO 0.22 -0.48 -0.06 -0.36 0.00 0.00 0.00 175.10 174.43 1nwb s PHE 63 N 4.33 3.15 -0.00 5.22 0.40 -0.73 -4.82 117.98 125.52 1nwb s PHE 63 Ca 0.55 -1.79 -0.30 0.00 -0.60 0.00 0.00 56.93 54.79 1nwb s PHE 63 Cb -0.16 -2.05 -0.04 0.00 0.51 0.00 0.00 43.02 41.28 1nwb s PHE 63 CO 0.23 -0.78 1.13 -1.21 0.70 0.00 0.00 175.22 175.29 1nwb s GLU 64 N 1.26 4.43 0.00 0.44 2.02 -1.26 -1.97 118.70 123.62 1nwb s GLU 64 Ca -0.03 1.63 0.00 0.00 0.02 0.00 0.00 54.97 56.59 1nwb s GLU 64 Cb -0.18 -3.46 0.00 0.00 0.10 0.00 0.00 34.13 30.59 1nwb s GLU 64 CO -0.04 -0.28 0.00 0.66 0.02 0.00 0.00 175.26 175.62 1nwb n TYR 65 N 4.43 0.00 -1.03 1.61 4.01 0.27 -4.99 117.16 121.46 1nwb n TYR 65 Ca 0.09 0.00 -0.42 0.00 -0.16 0.00 0.00 57.90 57.41 1nwb n TYR 65 Cb 0.48 0.00 -0.08 0.00 -0.31 0.00 0.00 39.34 39.43 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 -0.83 2.08 -1.35 7.72 2.03 -1.26 -3.32 116.55 121.61 1nwb n ASP 66 Ca 0.00 -2.62 -0.09 0.00 0.52 0.00 0.00 54.79 52.60 1nwb n ASP 66 Cb 0.00 -0.99 0.02 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 4.78 0.24 3.11 0.27 0.00 -1.26 -5.04 105.19 107.30 1nwb n GLY 67 Ca 0.48 -0.42 -0.12 0.00 0.00 0.00 0.00 46.02 45.96 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 -2.82 0.05 0.01 1.61 1.01 -1.21 -4.74 120.40 114.31 1nwb s VAL 68 Ca 0.13 -0.38 0.00 0.00 0.00 0.00 0.00 61.98 61.74 1nwb s VAL 68 Cb -0.06 -0.39 -0.04 0.00 0.00 0.00 0.00 36.38 35.89 1nwb s VAL 68 CO 0.16 -0.21 0.07 -0.75 0.00 0.00 0.00 175.10 174.37 1nwb s LYS 69 N -0.75 3.00 0.12 2.72 2.20 -1.12 -0.56 119.74 125.34 1nwb s LYS 69 Ca -0.08 -0.54 0.04 0.00 -0.36 0.00 0.00 55.97 55.03 1nwb s LYS 69 Cb -0.05 -2.81 -0.04 0.00 -1.51 0.00 0.00 37.83 33.42 1nwb s LYS 69 CO 0.01 0.63 -0.10 0.08 -0.36 0.00 0.00 175.35 175.62 1nwb s VAL 70 N -1.21 1.02 -0.20 4.02 1.01 -0.83 -1.29 120.40 122.91 1nwb s VAL 70 Ca 0.23 -1.89 -0.04 0.00 0.00 0.00 0.00 61.98 60.28 1nwb s VAL 70 Cb -0.12 -1.65 0.09 0.00 0.00 0.00 0.00 36.38 34.70 1nwb s VAL 70 CO 0.15 -0.70 0.21 0.68 0.00 0.00 0.00 175.10 175.45 1nwb s VAL 71 N -3.04 -0.31 0.55 2.92 -7.23 0.50 -1.78 120.40 112.01 1nwb s VAL 71 Ca 0.12 -0.11 0.03 0.00 -1.81 0.00 0.00 61.98 60.20 1nwb s VAL 71 Cb 0.01 -0.67 0.04 0.00 0.56 0.00 0.00 36.38 36.33 1nwb s VAL 71 CO -0.00 -0.20 0.77 -0.63 -0.31 0.00 0.00 175.10 174.72 1nwb s ILE 72 N 2.32 2.62 0.25 -0.62 1.01 -0.80 -2.36 121.20 123.63 1nwb s ILE 72 Ca 0.07 -0.74 0.06 0.00 0.00 0.00 0.00 60.65 60.04 1nwb s ILE 72 Cb -0.16 -2.89 -0.03 0.00 0.01 0.00 0.00 42.46 39.39 1nwb s ILE 72 CO -0.12 0.00 0.32 -1.81 0.00 0.00 0.00 174.94 173.33 1nwb s ASP 73 N -4.47 6.03 0.44 3.58 1.11 -1.21 -2.20 116.67 119.95 1nwb s ASP 73 Ca 0.58 -0.06 0.24 0.00 0.18 0.00 0.00 52.55 53.49 1nwb s ASP 73 Cb -0.09 -1.65 0.72 0.00 1.07 0.00 0.00 42.92 42.96 1nwb s ASP 73 CO 0.38 -0.10 1.74 1.55 1.18 0.00 0.00 175.17 179.92 1nwb h PRO 74 N 1.25 0.00 -0.00 8.23 0.13 -1.95 -2.79 132.00 136.87 1nwb h PRO 74 Ca -0.50 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.63 1nwb h PRO 74 Cb 1.24 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.37 1nwb h PRO 74 CO 0.60 0.16 -0.45 1.19 -0.23 0.00 0.00 178.00 179.28 1nwb n PHE 75 N -3.22 0.00 0.04 1.56 3.72 -1.26 -3.73 117.46 114.57 1nwb n PHE 75 Ca 0.02 0.00 -0.00 0.00 -0.05 0.00 0.00 57.45 57.42 1nwb n PHE 75 Cb 0.48 -0.20 -0.07 0.00 -0.94 0.00 0.00 39.48 38.75 1nwb n PHE 75 CO 0.00 0.00 0.00 1.03 -0.05 0.00 0.00 176.76 177.74 1nwb h SER 76 N 0.37 0.00 -0.00 4.37 0.87 -1.84 -3.34 113.55 113.98 1nwb h SER 76 Ca 0.00 0.00 0.02 0.00 -1.23 0.00 0.00 61.79 60.58 1nwb h SER 76 Cb 0.50 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.44 1nwb h SER 76 CO 0.00 0.58 -0.10 -0.03 -0.53 0.00 0.00 176.83 176.75 1nwb h MET 77 N 0.00 -0.17 0.00 2.24 -1.53 -1.62 1.43 114.93 115.28 1nwb h MET 77 Ca -0.15 0.01 0.00 0.00 -3.44 0.00 0.00 59.70 56.12 1nwb h MET 77 Cb 1.57 0.04 0.00 0.00 -0.55 0.00 0.00 31.60 32.66 1nwb h MET 77 CO 0.05 -0.11 0.00 -0.35 0.14 0.00 0.00 176.91 176.64 1nwb n PRO 78 N -5.23 0.75 -0.01 0.39 -0.04 -1.26 0.55 135.00 130.15 1nwb n PRO 78 Ca -0.06 0.00 0.01 0.00 -0.04 0.00 0.00 63.50 63.42 1nwb n PRO 78 Cb 0.15 -1.39 -0.05 0.00 -0.04 0.00 0.00 33.50 32.17 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 -0.89 0.00 -2.79 0.54 4.19 -0.12 -4.70 117.16 113.40 1nwb n TYR 79 Ca 0.14 0.00 -0.02 0.00 3.31 0.00 0.00 57.90 61.33 1nwb n TYR 79 Cb 0.06 -0.21 0.05 0.00 0.49 0.00 0.00 39.34 39.73 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 -1.91 1.35 -2.06 2.97 0.24 0.47 -4.96 118.33 114.43 1nwb n VAL 80 Ca -0.04 -3.01 -0.41 0.00 -2.04 0.00 0.00 64.34 58.84 1nwb n VAL 80 Cb 0.36 1.15 -0.03 0.00 -1.47 0.00 0.00 33.84 33.85 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 -3.79 5.65 0.00 -1.34 2.47 0.19 -2.01 114.94 116.10 1nwb s ASN 81 Ca 0.29 0.78 0.00 0.00 0.42 0.00 0.00 52.86 54.35 1nwb s ASN 81 Cb 0.33 -2.53 0.00 0.00 -1.45 0.00 0.00 41.25 37.60 1nwb s ASN 81 CO -0.03 -2.00 0.00 0.61 -3.72 0.00 0.00 177.10 171.96 1nwb n GLY 82 N 5.51 1.87 3.79 1.21 0.00 -1.06 -5.00 105.19 111.52 1nwb n GLY 82 Ca 0.21 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.94 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 1.84 -0.02 4.61 0.00 -0.85 -4.73 121.76 119.19 1nwb s ALA 83 Ca 0.00 -0.52 0.05 0.00 0.00 0.00 0.00 51.96 51.49 1nwb s ALA 83 Cb 0.00 -3.03 -0.01 0.00 0.00 0.00 0.00 23.12 20.08 1nwb s ALA 83 CO 0.00 -2.23 -0.17 -1.83 0.00 0.00 0.00 175.76 171.54 1nwb s GLU 84 N -5.29 1.40 -0.42 0.00 -1.05 -1.26 -3.41 118.70 108.66 1nwb s GLU 84 Ca 0.64 -0.60 -0.13 0.00 -0.15 0.00 0.00 54.97 54.72 1nwb s GLU 84 Cb -0.15 -1.34 0.05 0.00 -0.44 0.00 0.00 34.13 32.26 1nwb s GLU 84 CO 0.53 0.35 0.30 -1.17 0.95 0.00 0.00 175.26 176.22 1nwb s LEU 85 N -0.36 5.18 -0.50 1.83 2.96 -1.05 -3.35 118.68 123.39 1nwb s LEU 85 Ca 0.06 -1.19 -0.17 0.00 -0.22 0.00 0.00 54.13 52.61 1nwb s LEU 85 Cb -0.07 -2.10 0.07 0.00 0.50 0.00 0.00 46.19 44.60 1nwb s LEU 85 CO -0.00 -0.51 0.52 -0.62 -1.32 0.00 0.00 176.35 174.41 1nwb s ASP 86 N 2.03 6.18 -0.01 3.68 -1.08 0.23 -3.54 116.67 124.15 1nwb s ASP 86 Ca 0.03 -1.17 -0.24 0.00 -0.52 0.00 0.00 52.55 50.65 1nwb s ASP 86 Cb -0.22 -2.24 -0.04 0.00 -1.46 0.00 0.00 42.92 38.96 1nwb s ASP 86 CO 0.06 -0.79 0.74 -0.47 0.52 0.00 0.00 175.17 175.23 1nwb s TYR 87 N 2.13 3.66 0.41 -5.34 5.04 -1.26 -1.88 117.35 120.11 1nwb s TYR 87 Ca 0.09 1.36 -0.11 0.00 -2.44 0.00 0.00 57.07 55.98 1nwb s TYR 87 Cb -0.22 -2.81 -0.06 0.00 0.35 0.00 0.00 41.96 39.21 1nwb s TYR 87 CO 0.09 0.18 0.77 0.08 -1.34 0.00 0.00 175.55 175.33 1nwb s VAL 88 N 0.37 4.78 -0.11 3.14 1.01 -0.91 -4.30 120.40 124.39 1nwb s VAL 88 Ca 0.38 0.63 0.01 0.00 0.00 0.00 0.00 61.98 63.00 1nwb s VAL 88 Cb -0.19 -3.73 0.02 0.00 0.00 0.00 0.00 36.38 32.48 1nwb s VAL 88 CO 0.21 -0.52 -0.12 -0.69 0.00 0.00 0.00 175.10 173.98 1nwb s VAL 89 N -2.38 1.27 0.11 2.92 1.01 -1.26 -1.10 120.40 120.98 1nwb s VAL 89 Ca 0.51 -0.48 -0.08 0.00 0.00 0.00 0.00 61.98 61.93 1nwb s VAL 89 Cb -0.10 -1.21 0.03 0.00 0.00 0.00 0.00 36.38 35.10 1nwb s VAL 89 CO 0.31 0.40 0.40 0.47 0.00 0.00 0.00 175.10 176.68 1nwb n ASP 90 N 4.50 -0.82 0.00 3.32 8.00 -1.04 -4.94 116.55 125.57 1nwb n ASP 90 Ca -0.17 -1.49 0.00 0.00 0.71 0.00 0.00 54.79 53.84 1nwb n ASP 90 Cb 0.51 1.35 0.00 0.00 -0.02 0.00 0.00 41.12 42.95 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 -0.28 0.00 -0.66 1.24 7.35 -1.26 -0.81 117.46 123.05 1nwb n PHE 91 Ca -0.02 0.00 -0.13 0.00 -0.76 0.00 0.00 57.45 56.54 1nwb n PHE 91 Cb 0.25 0.00 0.18 0.00 0.35 0.00 0.00 39.48 40.26 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 10.09 2.46 0.00 -4.13 2.81 -1.26 -4.85 117.12 122.23 1nwb n MET 92 Ca 0.00 -2.35 0.00 0.00 -1.81 0.00 0.00 57.70 53.54 1nwb n MET 92 Cb 0.00 -1.95 0.00 0.00 -0.71 0.00 0.00 33.22 30.56 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 -0.47 -0.09 0.00 3.03 0.00 0.01 -5.19 105.19 102.48 1nwb n GLY 93 Ca 0.40 0.54 0.00 0.00 0.00 0.00 0.00 46.02 46.97 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 -1.04 0.30 -0.02 0.00 -1.22 -2.49 105.19 100.73 1nwb n GLY 94 Ca 0.00 -0.75 -0.02 0.00 0.00 0.00 0.00 46.02 45.25 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 0.00 3.96 3.30 -0.02 0.00 -0.26 -4.85 105.19 107.33 1nwb n GLY 95 Ca 0.00 -1.78 -0.31 0.00 0.00 0.00 0.00 46.02 43.94 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 -1.96 2.29 -0.16 1.61 -0.12 -1.26 -2.14 117.98 116.23 1nwb s PHE 96 Ca 0.03 -0.45 -0.24 0.00 -0.05 0.00 0.00 56.93 56.22 1nwb s PHE 96 Cb 0.00 -1.48 0.06 0.00 -0.63 0.00 0.00 43.02 40.98 1nwb s PHE 96 CO 0.02 -0.05 0.62 0.99 -0.05 0.00 0.00 175.22 176.75 1nwb s THR 97 N -0.56 0.00 0.02 -4.49 2.01 -0.79 -4.84 115.64 106.99 1nwb s THR 97 Ca 0.09 -0.04 0.01 0.00 0.31 0.00 0.00 61.69 62.06 1nwb s THR 97 Cb -0.10 -0.89 -0.01 0.00 0.01 0.00 0.00 72.50 71.51 1nwb s THR 97 CO -0.01 -0.02 -0.05 -0.51 -0.69 0.00 0.00 174.62 173.35 1nwb s ILE 98 N -0.24 0.32 -0.35 1.82 2.07 -1.26 0.73 121.20 124.29 1nwb s ILE 98 Ca -0.04 -0.58 0.03 0.00 -1.41 0.00 0.00 60.65 58.65 1nwb s ILE 98 Cb -0.03 -0.35 0.10 0.00 0.13 0.00 0.00 42.46 42.31 1nwb s ILE 98 CO 0.04 -0.18 0.06 -0.60 -1.91 0.00 0.00 174.94 172.36 1nwb s ARG 99 N -0.80 1.63 0.11 3.50 3.52 -1.21 -4.95 118.95 120.74 1nwb s ARG 99 Ca -0.06 -1.83 -0.30 0.00 -0.13 0.00 0.00 55.73 53.41 1nwb s ARG 99 Cb -0.06 -3.25 -0.07 0.00 -1.56 0.00 0.00 34.95 30.02 1nwb s ARG 99 CO -0.00 -0.93 1.21 -0.80 -0.81 0.00 0.00 175.30 173.97 1nwb s ASN 100 N 1.07 7.06 0.00 -2.12 -0.87 -1.26 -4.45 114.94 114.37 1nwb s ASN 100 Ca 0.09 2.11 0.24 0.00 -1.57 0.00 0.00 52.86 53.73 1nwb s ASN 100 Cb -0.20 -2.59 1.43 0.00 -0.02 0.00 0.00 41.25 39.87 1nwb s ASN 100 CO -0.07 -0.45 1.79 -0.81 -2.57 0.00 0.00 177.10 174.99