#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 -0.30 -4.10 0.03 7.27 -1.26 -5.09 117.38 113.94 1nwb n GLN 2 Ca 0.00 0.44 -0.14 0.00 0.07 0.00 0.00 57.00 57.37 1nwb n GLN 2 Cb 0.00 -2.24 -0.12 0.00 2.41 0.00 0.00 30.24 30.29 1nwb n GLN 2 CO 0.00 0.00 0.00 -1.21 0.07 0.00 0.00 177.06 175.92 1nwb s GLU 3 N -3.11 0.51 0.08 3.69 2.02 -1.26 -5.16 118.70 115.47 1nwb s GLU 3 Ca 0.04 -0.60 0.09 0.00 0.02 0.00 0.00 54.97 54.52 1nwb s GLU 3 Cb -0.00 -0.34 -0.03 0.00 0.10 0.00 0.00 34.13 33.85 1nwb s GLU 3 CO 0.13 0.07 -0.24 -1.14 0.02 0.00 0.00 175.26 174.10 1nwb s GLN 4 N -1.16 1.48 -0.59 1.61 -0.44 -1.26 -5.05 119.66 114.25 1nwb s GLN 4 Ca -0.06 -1.13 -0.27 0.00 -2.50 0.00 0.00 55.36 51.39 1nwb s GLN 4 Cb -0.08 -1.74 -0.10 0.00 -1.64 0.00 0.00 33.01 29.45 1nwb s GLN 4 CO 0.00 0.43 2.47 0.00 0.50 0.00 0.00 175.29 178.69 1nwb n ALA 5 N 1.47 0.71 -2.37 1.58 0.00 -1.26 -4.73 120.51 115.91 1nwb n ALA 5 Ca -0.18 -0.76 -0.14 0.00 0.00 0.00 0.00 53.44 52.36 1nwb n ALA 5 Cb 0.53 -2.98 0.03 0.00 0.00 0.00 0.00 19.45 17.03 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 8.87 2.82 -3.98 0.00 10.64 -1.26 -4.72 117.38 129.75 1nwb n GLN 6 Ca 0.43 -3.90 -0.31 0.00 -1.83 0.00 0.00 57.00 51.39 1nwb n GLN 6 Cb 0.42 -1.99 -0.15 0.00 -0.86 0.00 0.00 30.24 27.66 1nwb n GLN 6 CO 0.00 0.00 0.00 -1.14 -1.83 0.00 0.00 177.06 174.09 1nwb s GLN 7 N -3.67 1.68 -0.12 2.61 0.74 -1.26 -0.81 119.66 118.82 1nwb s GLN 7 Ca 0.41 -1.34 -0.07 0.00 0.05 0.00 0.00 55.36 54.41 1nwb s GLN 7 Cb 0.38 -2.79 -0.04 0.00 1.10 0.00 0.00 33.01 31.66 1nwb s GLN 7 CO 0.00 -0.72 0.12 -0.59 -0.55 0.00 0.00 175.29 173.56 1nwb s PHE 8 N 1.20 3.53 -0.46 1.67 -0.12 -1.26 -5.06 117.98 117.48 1nwb s PHE 8 Ca -0.01 0.47 -0.24 0.00 -0.05 0.00 0.00 56.93 57.10 1nwb s PHE 8 Cb -0.19 -1.95 0.03 0.00 -0.63 0.00 0.00 43.02 40.28 1nwb s PHE 8 CO -0.08 0.66 0.85 0.42 -0.05 0.00 0.00 175.22 177.02 1nwb s ILE 9 N -0.86 4.56 -0.27 -4.49 -1.09 -1.26 -4.99 121.20 112.80 1nwb s ILE 9 Ca 0.14 0.55 -0.23 0.00 -2.23 0.00 0.00 60.65 58.88 1nwb s ILE 9 Cb -0.12 -4.38 0.08 0.00 -1.58 0.00 0.00 42.46 36.46 1nwb s ILE 9 CO 0.03 -0.79 0.73 0.12 -1.23 0.00 0.00 174.94 173.80 1nwb s PHE 10 N 3.51 -0.84 -0.17 3.97 5.36 -1.26 -0.17 117.98 128.37 1nwb s PHE 10 Ca 0.33 1.94 -0.06 0.00 -0.96 0.00 0.00 56.93 58.17 1nwb s PHE 10 Cb -0.11 0.37 -0.04 0.00 -0.34 0.00 0.00 43.02 42.90 1nwb s PHE 10 CO 0.24 -0.41 0.03 0.15 -1.46 0.00 0.00 175.22 173.77 1nwb s LYS 11 N 0.70 3.87 -0.03 10.12 -0.14 -1.11 -5.01 119.74 128.14 1nwb s LYS 11 Ca -0.02 -0.40 0.05 0.00 -1.36 0.00 0.00 55.97 54.23 1nwb s LYS 11 Cb -0.05 -3.12 -0.01 0.00 -1.68 0.00 0.00 37.83 32.97 1nwb s LYS 11 CO -0.05 0.25 -0.19 0.54 -0.76 0.00 0.00 175.35 175.15 1nwb s VAL 12 N 0.39 1.53 1.20 3.17 0.11 -1.26 -2.62 120.40 122.92 1nwb s VAL 12 Ca 0.01 -0.80 -0.15 0.00 -2.93 0.00 0.00 61.98 58.11 1nwb s VAL 12 Cb -0.13 -1.30 0.26 0.00 -1.53 0.00 0.00 36.38 33.69 1nwb s VAL 12 CO 0.01 0.44 0.75 0.35 -3.33 0.00 0.00 175.10 173.31 1nwb n THR 13 N 2.89 0.00 0.12 5.04 -2.24 -1.22 -4.82 114.28 114.04 1nwb n THR 13 Ca -0.17 -0.42 -0.03 0.00 -2.27 0.00 0.00 64.05 61.16 1nwb n THR 13 Cb 0.53 -0.90 0.09 0.00 -2.10 0.00 0.00 70.33 67.96 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 -2.66 0.00 -0.38 3.42 3.32 -1.95 -2.94 116.42 115.23 1nwb h ASP 14 Ca -0.60 -0.00 -0.08 0.00 0.02 0.00 0.00 57.03 56.37 1nwb h ASP 14 Cb 1.34 -0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.87 1nwb h ASP 14 CO 0.46 0.72 -0.02 0.50 -1.72 0.00 0.00 179.24 179.18 1nwb h LYS 15 N 0.00 0.78 0.44 3.56 3.64 -1.91 0.21 116.57 123.30 1nwb h LYS 15 Ca -0.01 -0.22 -0.02 0.00 -1.27 0.00 0.00 60.65 59.13 1nwb h LYS 15 Cb 1.27 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 33.01 1nwb h LYS 15 CO 0.09 0.80 -0.21 0.00 -2.27 0.00 0.00 179.45 177.86 1nwb h ALA 16 N 1.25 -0.59 -0.47 5.00 0.00 -1.61 0.72 119.26 123.56 1nwb h ALA 16 Ca 0.14 -0.17 0.04 0.00 0.00 0.00 0.00 54.91 54.92 1nwb h ALA 16 Cb 0.47 0.23 -0.04 0.00 0.00 0.00 0.00 17.79 18.45 1nwb h ALA 16 CO 0.02 -0.75 0.24 0.28 0.00 0.00 0.00 179.25 179.04 1nwb h VAL 17 N -0.75 0.98 -0.10 0.00 2.07 -1.38 -0.42 116.25 116.63 1nwb h VAL 17 Ca -0.06 -0.16 -0.04 0.00 0.82 0.00 0.00 66.70 67.25 1nwb h VAL 17 Cb 0.53 0.46 -0.01 0.00 -1.52 0.00 0.00 31.29 30.75 1nwb h VAL 17 CO 0.10 0.09 -0.13 -0.08 0.02 0.00 0.00 177.57 177.57 1nwb h GLU 18 N 0.48 0.16 0.00 1.57 4.81 -0.45 -1.18 114.58 119.97 1nwb h GLU 18 Ca 0.20 -0.03 -0.03 0.00 -0.13 0.00 0.00 59.36 59.36 1nwb h GLU 18 Cb 0.10 -0.02 -0.00 0.00 0.63 0.00 0.00 28.75 29.45 1nwb h GLU 18 CO -0.13 0.29 -0.17 1.49 -0.73 0.00 0.00 179.01 179.76 1nwb h GLU 19 N 0.15 0.00 -0.04 1.92 4.57 0.22 -1.08 114.58 120.32 1nwb h GLU 19 Ca 0.03 0.00 -0.18 0.00 -1.18 0.00 0.00 59.36 58.03 1nwb h GLU 19 Cb 0.33 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 28.91 1nwb h GLU 19 CO 0.02 0.17 -0.77 0.82 -1.18 0.00 0.00 179.01 178.06 1nwb h ILE 20 N 0.00 1.42 -0.02 2.32 1.08 -0.60 -1.83 117.51 119.88 1nwb h ILE 20 Ca -0.00 -2.30 -0.15 0.00 -0.39 0.00 0.00 64.86 62.02 1nwb h ILE 20 Cb 0.37 2.24 -0.02 0.00 -3.07 0.00 0.00 36.82 36.34 1nwb h ILE 20 CO 0.02 0.68 -0.68 0.11 -0.69 0.00 0.00 178.15 177.60 1nwb h LYS 21 N 0.19 0.08 0.06 2.37 1.57 -1.14 -0.95 116.57 118.75 1nwb h LYS 21 Ca -0.03 -0.07 -0.00 0.00 -1.87 0.00 0.00 60.65 58.68 1nwb h LYS 21 Cb 1.35 0.01 0.00 0.00 0.08 0.00 0.00 32.23 33.68 1nwb h LYS 21 CO 0.12 0.73 -0.03 -0.22 -0.57 0.00 0.00 179.45 179.48 1nwb h LYS 22 N 0.06 -0.07 -0.86 3.15 3.64 -1.09 1.09 116.57 122.47 1nwb h LYS 22 Ca -0.01 0.01 -0.00 0.00 -1.27 0.00 0.00 60.65 59.37 1nwb h LYS 22 Cb 1.20 0.02 -0.04 0.00 -0.41 0.00 0.00 32.23 33.00 1nwb h LYS 22 CO 0.09 0.38 0.53 0.28 -2.27 0.00 0.00 179.45 178.46 1nwb h VAL 23 N -0.56 1.24 -0.00 2.00 2.07 -1.33 -1.17 116.25 118.49 1nwb h VAL 23 Ca -0.01 -0.51 -0.17 0.00 0.82 0.00 0.00 66.70 66.84 1nwb h VAL 23 Cb 0.49 0.01 -0.02 0.00 -1.52 0.00 0.00 31.29 30.25 1nwb h VAL 23 CO 0.01 0.25 -0.79 0.00 0.02 0.00 0.00 177.57 177.06 1nwb h ALA 24 N 1.39 0.69 -0.90 1.67 0.00 -1.10 -3.10 119.26 117.91 1nwb h ALA 24 Ca 0.31 -0.70 0.11 0.00 0.00 0.00 0.00 54.91 54.64 1nwb h ALA 24 Cb -0.06 -0.11 -0.07 0.00 0.00 0.00 0.00 17.79 17.55 1nwb h ALA 24 CO -0.06 0.94 0.58 1.96 0.00 0.00 0.00 179.25 182.67 1nwb h GLN 25 N 0.03 0.81 0.00 0.00 1.08 0.25 1.49 115.11 118.77 1nwb h GLN 25 Ca -0.02 -0.05 0.00 0.00 -1.45 0.00 0.00 58.65 57.14 1nwb h GLN 25 Cb 1.38 -0.18 0.00 0.00 -0.05 0.00 0.00 27.48 28.63 1nwb h GLN 25 CO 0.11 0.53 -0.00 -1.91 -0.95 0.00 0.00 178.83 176.61 1nwb n GLU 26 N -4.55 0.07 -0.09 1.46 2.13 -1.00 -2.76 120.64 115.91 1nwb n GLU 26 Ca 0.16 0.06 0.04 0.00 0.66 0.00 0.00 57.16 58.08 1nwb n GLU 26 Cb 0.36 -1.58 0.08 0.00 0.27 0.00 0.00 31.44 30.57 1nwb n GLU 26 CO 0.00 0.00 0.00 0.09 -0.41 0.00 0.00 177.13 176.81 1nwb n ASN 27 N -1.71 2.39 -4.32 4.31 3.02 0.19 -4.97 115.26 114.17 1nwb n ASN 27 Ca 0.07 -1.86 -0.38 0.00 -0.03 0.00 0.00 54.58 52.38 1nwb n ASN 27 Cb 0.37 -0.12 -0.04 0.00 -0.61 0.00 0.00 39.78 39.37 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 0.20 -2.71 -4.69 6.41 5.15 0.45 -4.89 115.26 115.19 1nwb n ASN 28 Ca 0.07 -1.09 -0.36 0.00 -0.60 0.00 0.00 54.58 52.60 1nwb n ASN 28 Cb 0.33 -2.38 -0.09 0.00 -0.53 0.00 0.00 39.78 37.10 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 -3.31 5.37 -2.25 -1.44 1.01 -0.11 -4.95 121.20 115.53 1nwb s ILE 29 Ca 0.74 0.22 0.23 0.00 0.00 0.00 0.00 60.65 61.84 1nwb s ILE 29 Cb -0.42 -3.50 0.53 0.00 0.01 0.00 0.00 42.46 39.08 1nwb s ILE 29 CO 0.96 0.38 1.47 -0.62 0.00 0.00 0.00 174.94 177.13 1nwb n GLU 30 N 3.98 2.57 -2.94 2.79 1.02 -1.26 -4.46 120.64 122.33 1nwb n GLU 30 Ca -0.15 -2.41 -0.14 0.00 -0.02 0.00 0.00 57.16 54.44 1nwb n GLU 30 Cb 0.52 -1.53 0.01 0.00 -0.02 0.00 0.00 31.44 30.42 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 1.52 -1.33 -4.66 1.62 2.85 -1.26 -4.75 115.26 109.25 1nwb n ASN 31 Ca 0.22 -3.18 -0.43 0.00 -0.11 0.00 0.00 54.58 51.08 1nwb n ASN 31 Cb 0.60 0.78 -0.02 0.00 1.24 0.00 0.00 39.78 42.38 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 -0.43 4.23 -0.64 1.20 0.04 -1.26 -4.78 135.00 133.36 1nwb s PRO 32 Ca 0.32 1.68 -0.14 0.00 0.04 0.00 0.00 61.00 62.90 1nwb s PRO 32 Cb 0.25 -3.77 0.16 0.00 0.04 0.00 0.00 34.50 31.18 1nwb s PRO 32 CO -0.14 -0.70 0.58 0.42 0.04 0.00 0.00 177.00 177.20 1nwb s ILE 33 N 3.48 5.23 -0.04 0.56 1.01 -1.25 -2.47 121.20 127.71 1nwb s ILE 33 Ca 0.55 -1.92 -0.12 0.00 0.00 0.00 0.00 60.65 59.16 1nwb s ILE 33 Cb -0.22 -4.31 -0.05 0.00 0.01 0.00 0.00 42.46 37.89 1nwb s ILE 33 CO 0.15 -0.92 0.33 -0.76 0.00 0.00 0.00 174.94 173.74 1nwb s LEU 34 N 1.01 4.44 0.02 2.97 2.01 -1.07 -1.85 118.68 126.21 1nwb s LEU 34 Ca 0.09 0.80 0.09 0.00 0.01 0.00 0.00 54.13 55.12 1nwb s LEU 34 Cb -0.22 -2.43 -0.03 0.00 0.01 0.00 0.00 46.19 43.52 1nwb s LEU 34 CO -0.02 0.34 -0.26 -0.60 1.01 0.00 0.00 176.35 176.83 1nwb s ARG 35 N -0.99 1.84 0.03 1.70 3.00 -1.20 0.39 118.95 123.71 1nwb s ARG 35 Ca 0.21 -1.03 -0.20 0.00 -1.00 0.00 0.00 55.73 53.71 1nwb s ARG 35 Cb -0.15 -1.94 -0.06 0.00 0.00 0.00 0.00 34.95 32.80 1nwb s ARG 35 CO 0.10 0.51 0.57 0.42 0.00 0.00 0.00 175.30 176.91 1nwb s ILE 36 N -0.74 4.83 0.14 4.11 -1.09 -0.59 -3.68 121.20 124.18 1nwb s ILE 36 Ca 0.11 1.22 -0.03 0.00 -2.23 0.00 0.00 60.65 59.71 1nwb s ILE 36 Cb -0.10 -3.91 -0.03 0.00 -1.58 0.00 0.00 42.46 36.84 1nwb s ILE 36 CO 0.01 0.49 0.12 0.00 -1.23 0.00 0.00 174.94 174.33 1nwb s ARG 37 N -0.66 1.01 -0.32 2.79 1.70 -1.22 -3.34 118.95 118.91 1nwb s ARG 37 Ca 0.30 -1.38 -0.04 0.00 -0.47 0.00 0.00 55.73 54.13 1nwb s ARG 37 Cb -0.19 0.28 0.05 0.00 -0.57 0.00 0.00 34.95 34.52 1nwb s ARG 37 CO 0.18 -0.31 0.06 0.08 -1.08 0.00 0.00 175.30 174.23 1nwb s VAL 38 N -4.03 3.41 -0.16 4.99 1.01 -1.26 -3.58 120.40 120.78 1nwb s VAL 38 Ca 0.23 -1.28 -0.07 0.00 0.00 0.00 0.00 61.98 60.86 1nwb s VAL 38 Cb 0.06 -2.96 -0.04 0.00 0.00 0.00 0.00 36.38 33.44 1nwb s VAL 38 CO 0.02 -0.16 0.10 0.68 0.00 0.00 0.00 175.10 175.74 1nwb s VAL 39 N 1.33 5.14 -1.18 2.92 -7.23 -1.26 -5.01 120.40 115.11 1nwb s VAL 39 Ca -0.03 0.08 -0.21 0.00 -1.81 0.00 0.00 61.98 60.01 1nwb s VAL 39 Cb -0.20 -3.29 -0.01 0.00 0.56 0.00 0.00 36.38 33.45 1nwb s VAL 39 CO 0.01 0.52 1.80 -2.16 -0.31 0.00 0.00 175.10 174.96 1nwb s PRO 40 N -0.19 3.22 0.00 4.82 0.04 -1.26 -4.57 135.00 137.05 1nwb s PRO 40 Ca 0.09 -1.39 0.00 0.00 0.04 0.00 0.00 61.00 59.74 1nwb s PRO 40 Cb -0.12 -5.35 0.00 0.00 0.04 0.00 0.00 34.50 29.07 1nwb s PRO 40 CO 0.01 -3.03 0.00 0.41 0.04 0.00 0.00 177.00 174.43 1nwb n GLY 41 N 5.90 3.41 0.00 0.56 0.00 -1.26 -5.09 105.19 108.71 1nwb n GLY 41 Ca 0.44 -1.45 0.00 0.00 0.00 0.00 0.00 46.02 45.02 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 -1.71 2.06 0.17 -0.02 0.00 -1.26 -3.75 105.19 100.67 1nwb n GLY 42 Ca 0.00 -0.36 -0.16 0.00 0.00 0.00 0.00 46.02 45.50 1nwb n GLY 42 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1nwb h SER 44 N 0.15 0.47 0.00 0.00 0.02 -1.96 -3.46 113.55 108.77 1nwb h SER 44 Ca -0.04 -0.56 0.00 0.00 -0.84 0.00 0.00 61.79 60.35 1nwb h SER 44 Cb 1.20 -0.13 0.00 0.00 0.14 0.00 0.00 62.40 63.60 1nwb h SER 44 CO 0.11 0.94 0.00 0.61 -1.14 0.00 0.00 176.83 177.35 1nwb n GLY 45 N 0.43 -1.15 2.55 -3.77 0.00 -1.24 -5.07 105.19 96.94 1nwb n GLY 45 Ca -0.07 0.24 -0.06 0.00 0.00 0.00 0.00 46.02 46.14 1nwb n GLY 45 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1nwb n PHE 46 N 0.00 -4.40 -4.18 1.61 3.72 -1.25 -4.90 117.46 108.06 1nwb n PHE 46 Ca 0.00 2.56 -0.11 0.00 -0.05 0.00 0.00 57.45 59.85 1nwb n PHE 46 Cb 0.00 -3.86 -0.10 0.00 -0.94 0.00 0.00 39.48 34.58 1nwb n PHE 46 CO 0.00 0.00 0.00 -0.65 -0.05 0.00 0.00 176.76 176.06 1nwb s GLN 47 N -0.68 0.90 -0.09 -1.08 1.11 -1.25 -4.94 119.66 113.63 1nwb s GLN 47 Ca -0.28 -1.39 -0.28 0.00 0.01 0.00 0.00 55.36 53.42 1nwb s GLN 47 Cb 0.02 -0.15 -0.02 0.00 -1.01 0.00 0.00 33.01 31.85 1nwb s GLN 47 CO 0.75 -0.08 0.93 0.71 0.01 0.00 0.00 175.29 177.61 1nwb s TYR 48 N -3.70 3.53 0.23 0.91 2.02 -1.26 -4.35 117.35 114.74 1nwb s TYR 48 Ca 0.16 1.51 0.06 0.00 -0.37 0.00 0.00 57.07 58.43 1nwb s TYR 48 Cb 0.06 -3.09 -0.04 0.00 -0.40 0.00 0.00 41.96 38.49 1nwb s TYR 48 CO -0.02 -0.14 0.22 0.00 -1.57 0.00 0.00 175.55 174.03 1nwb s ALA 49 N 1.67 3.65 0.49 3.71 0.00 -1.23 -4.87 121.76 125.17 1nwb s ALA 49 Ca 0.46 -1.34 0.09 0.00 0.00 0.00 0.00 51.96 51.16 1nwb s ALA 49 Cb -0.18 -1.40 0.04 0.00 0.00 0.00 0.00 23.12 21.58 1nwb s ALA 49 CO 0.19 0.30 0.65 0.00 0.00 0.00 0.00 175.76 176.90 1nwb s MET 50 N -3.73 2.58 -0.30 0.00 0.23 -1.26 -3.38 119.30 113.45 1nwb s MET 50 Ca 0.33 -1.44 -0.18 0.00 -1.03 0.00 0.00 55.69 53.37 1nwb s MET 50 Cb -0.08 -2.68 0.18 0.00 -1.53 0.00 0.00 34.83 30.72 1nwb s MET 50 CO 0.25 -0.52 1.23 0.20 -2.03 0.00 0.00 175.02 174.15 1nwb s GLY 51 N -4.47 0.01 -0.06 3.16 0.00 -1.24 -4.95 107.32 99.77 1nwb s GLY 51 Ca 0.57 3.27 -0.30 0.00 0.00 0.00 0.00 44.72 48.26 1nwb s GLY 51 CO 0.35 3.77 1.54 -0.11 0.00 0.00 0.00 173.10 178.65 1nwb s PHE 52 N 2.70 2.31 0.69 1.90 -0.12 -1.26 -3.28 117.98 120.92 1nwb s PHE 52 Ca -0.06 0.45 -0.01 0.00 -0.05 0.00 0.00 56.93 57.26 1nwb s PHE 52 Cb -0.06 -3.80 0.10 0.00 -0.63 0.00 0.00 43.02 38.63 1nwb s PHE 52 CO -0.10 -3.23 0.95 0.34 -0.05 0.00 0.00 175.22 173.13 1nwb s ASP 53 N 2.78 4.57 0.34 1.98 2.15 -0.77 -4.99 116.67 122.72 1nwb s ASP 53 Ca 0.68 -0.19 0.24 0.00 0.43 0.00 0.00 52.55 53.71 1nwb s ASP 53 Cb -0.31 -0.32 0.44 0.00 -0.30 0.00 0.00 42.92 42.42 1nwb s ASP 53 CO 0.27 -1.69 1.59 0.44 -0.17 0.00 0.00 175.17 175.60 1nwb h ASP 54 N -0.42 0.00 -5.57 -0.34 5.19 -1.94 -3.43 116.42 109.91 1nwb h ASP 54 Ca -0.39 -0.01 0.23 0.00 -0.62 0.00 0.00 57.03 56.24 1nwb h ASP 54 Cb 1.28 0.00 -0.06 0.00 0.18 0.00 0.00 39.33 40.73 1nwb h ASP 54 CO 0.45 0.01 0.69 0.28 -3.12 0.00 0.00 179.24 177.55 1nwb s THR 55 N -3.19 0.00 0.23 0.35 -1.32 -1.26 -5.11 115.64 105.34 1nwb s THR 55 Ca 0.07 -0.43 -0.02 0.00 -1.21 0.00 0.00 61.69 60.10 1nwb s THR 55 Cb 0.08 -2.74 -0.04 0.00 -1.51 0.00 0.00 72.50 68.28 1nwb s THR 55 CO 0.66 0.00 0.44 0.54 -2.21 0.00 0.00 174.62 174.06 1nwb s VAL 56 N -2.24 5.15 0.93 5.08 0.11 -1.26 -5.07 120.40 123.09 1nwb s VAL 56 Ca 0.22 -0.27 -0.13 0.00 -2.93 0.00 0.00 61.98 58.88 1nwb s VAL 56 Cb -0.01 -3.74 0.15 0.00 -1.53 0.00 0.00 36.38 31.24 1nwb s VAL 56 CO 0.02 -0.23 1.14 -1.61 -3.33 0.00 0.00 175.10 171.09 1nwb s GLU 57 N -3.44 1.02 -0.08 1.54 2.02 -1.26 -4.91 118.70 113.58 1nwb s GLU 57 Ca 0.40 0.26 0.03 0.00 0.02 0.00 0.00 54.97 55.68 1nwb s GLU 57 Cb -0.11 -1.83 0.19 0.00 0.10 0.00 0.00 34.13 32.49 1nwb s GLU 57 CO 0.30 -2.28 0.95 -1.91 0.02 0.00 0.00 175.26 172.34 1nwb n GLU 58 N -3.81 1.76 0.00 1.61 2.13 -1.26 -4.07 120.64 117.00 1nwb n GLU 58 Ca 0.07 -0.77 0.00 0.00 0.66 0.00 0.00 57.16 57.12 1nwb n GLU 58 Cb 0.59 -1.56 0.00 0.00 0.27 0.00 0.00 31.44 30.74 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 0.14 -1.81 3.09 8.31 0.00 -1.26 -5.12 105.19 108.54 1nwb n GLY 59 Ca 0.10 0.84 -0.25 0.00 0.00 0.00 0.00 46.02 46.71 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 1.93 -0.75 1.61 2.15 -1.26 -4.85 116.67 115.51 1nwb s ASP 60 Ca 0.00 -0.32 -0.26 0.00 0.43 0.00 0.00 52.55 52.41 1nwb s ASP 60 Cb 0.00 -0.61 -0.08 0.00 -0.30 0.00 0.00 42.92 41.93 1nwb s ASP 60 CO 0.00 0.12 2.20 -1.00 -0.17 0.00 0.00 175.17 176.32 1nwb s HIS 61 N 0.18 1.39 0.07 -5.34 3.76 -1.26 -4.76 115.29 109.34 1nwb s HIS 61 Ca -0.06 1.36 -0.28 0.00 -0.15 0.00 0.00 55.06 55.93 1nwb s HIS 61 Cb -0.12 -3.73 -0.05 0.00 1.11 0.00 0.00 32.58 29.79 1nwb s HIS 61 CO 0.02 -1.89 0.89 0.54 -0.85 0.00 0.00 174.74 173.45 1nwb s VAL 62 N 12.20 4.62 -0.09 -0.90 0.11 0.01 -3.07 120.40 133.28 1nwb s VAL 62 Ca 0.83 1.91 0.03 0.00 -2.93 0.00 0.00 61.98 61.82 1nwb s VAL 62 Cb -0.12 -4.25 -0.01 0.00 -1.53 0.00 0.00 36.38 30.47 1nwb s VAL 62 CO 0.10 0.32 -0.18 0.12 -3.33 0.00 0.00 175.10 172.13 1nwb s PHE 63 N 0.09 2.65 -0.21 1.54 5.36 0.53 -4.50 117.98 123.43 1nwb s PHE 63 Ca 0.44 -0.62 -0.20 0.00 -0.96 0.00 0.00 56.93 55.60 1nwb s PHE 63 Cb -0.22 -1.71 -0.03 0.00 -0.34 0.00 0.00 43.02 40.72 1nwb s PHE 63 CO 0.27 -0.16 0.59 -1.21 -1.46 0.00 0.00 175.22 173.25 1nwb s GLU 64 N -0.03 4.17 0.00 10.12 2.02 -1.26 -1.56 118.70 132.16 1nwb s GLU 64 Ca -0.05 0.52 0.00 0.00 0.02 0.00 0.00 54.97 55.45 1nwb s GLU 64 Cb -0.14 -3.59 0.00 0.00 0.10 0.00 0.00 34.13 30.49 1nwb s GLU 64 CO 0.04 -0.26 0.00 0.66 0.02 0.00 0.00 175.26 175.73 1nwb n TYR 65 N 5.14 -0.42 -1.12 1.61 4.01 0.83 -4.98 117.16 122.23 1nwb n TYR 65 Ca -0.02 0.00 -0.39 0.00 -0.16 0.00 0.00 57.90 57.33 1nwb n TYR 65 Cb 0.50 0.00 -0.08 0.00 -0.31 0.00 0.00 39.34 39.44 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 -0.95 2.00 -0.68 7.72 -0.08 -1.26 -3.17 116.55 120.13 1nwb n ASP 66 Ca 0.00 -2.61 -0.08 0.00 -1.51 0.00 0.00 54.79 50.59 1nwb n ASP 66 Cb 0.00 -1.07 -0.03 0.00 2.34 0.00 0.00 41.12 42.36 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 5.03 0.81 3.21 0.27 0.00 -1.26 -5.01 105.19 108.23 1nwb n GLY 67 Ca 0.47 -0.65 -0.16 0.00 0.00 0.00 0.00 46.02 45.68 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 -2.32 1.12 0.02 1.61 1.01 -1.19 -4.58 120.40 116.07 1nwb s VAL 68 Ca 0.00 -1.70 0.06 0.00 0.00 0.00 0.00 61.98 60.33 1nwb s VAL 68 Cb 0.00 -1.46 -0.03 0.00 0.00 0.00 0.00 36.38 34.88 1nwb s VAL 68 CO 0.00 -0.51 -0.15 -0.75 0.00 0.00 0.00 175.10 173.69 1nwb s LYS 69 N -2.81 2.25 0.05 2.72 2.20 -1.03 -0.12 119.74 123.00 1nwb s LYS 69 Ca 0.08 -0.88 -0.08 0.00 -0.36 0.00 0.00 55.97 54.73 1nwb s LYS 69 Cb -0.03 -2.29 -0.00 0.00 -1.51 0.00 0.00 37.83 33.99 1nwb s LYS 69 CO 0.01 0.57 0.16 0.08 -0.36 0.00 0.00 175.35 175.81 1nwb s VAL 70 N -0.92 0.12 0.15 4.02 1.01 -0.60 -2.61 120.40 121.57 1nwb s VAL 70 Ca 0.15 -1.02 -0.06 0.00 0.00 0.00 0.00 61.98 61.05 1nwb s VAL 70 Cb -0.11 -1.00 -0.02 0.00 0.00 0.00 0.00 36.38 35.25 1nwb s VAL 70 CO 0.05 -0.56 0.19 0.68 0.00 0.00 0.00 175.10 175.46 1nwb s VAL 71 N -2.85 0.08 -0.15 2.92 -7.23 0.16 0.20 120.40 113.54 1nwb s VAL 71 Ca -0.03 -1.57 -0.04 0.00 -1.81 0.00 0.00 61.98 58.53 1nwb s VAL 71 Cb 0.00 -1.89 0.08 0.00 0.56 0.00 0.00 36.38 35.13 1nwb s VAL 71 CO -0.06 -0.38 0.26 -0.63 -0.31 0.00 0.00 175.10 173.98 1nwb s ILE 72 N -3.99 -0.40 0.71 -0.62 1.01 -1.18 -1.55 121.20 115.18 1nwb s ILE 72 Ca 0.19 0.17 -0.17 0.00 0.00 0.00 0.00 60.65 60.84 1nwb s ILE 72 Cb 0.05 -0.52 -0.14 0.00 0.01 0.00 0.00 42.46 41.86 1nwb s ILE 72 CO -0.00 0.03 -0.43 0.47 0.00 0.00 0.00 174.94 175.01 1nwb n ASP 73 N 5.34 -4.61 0.22 3.58 8.00 -1.21 -4.19 116.55 123.69 1nwb n ASP 73 Ca -0.06 0.41 0.11 0.00 0.71 0.00 0.00 54.79 55.97 1nwb n ASP 73 Cb 0.50 -0.77 0.36 0.00 -0.02 0.00 0.00 41.12 41.18 1nwb n ASP 73 CO 0.00 0.00 0.00 1.55 -0.39 0.00 0.00 177.20 178.36 1nwb h PRO 74 N -0.46 0.00 0.00 -0.24 0.13 -1.94 -0.18 132.00 129.31 1nwb h PRO 74 Ca -0.41 0.00 -0.21 0.00 -0.87 0.00 0.00 66.00 64.51 1nwb h PRO 74 Cb 1.32 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.42 1nwb h PRO 74 CO 0.32 0.15 -1.40 0.74 -0.23 0.00 0.00 178.00 177.58 1nwb h PHE 75 N 0.00 0.00 0.00 1.56 -1.00 -1.98 -3.33 116.94 112.19 1nwb h PHE 75 Ca -0.00 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.78 1nwb h PHE 75 Cb 0.87 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.43 1nwb h PHE 75 CO 0.00 0.77 -0.83 0.77 -1.61 0.00 0.00 178.31 177.41 1nwb h SER 76 N 0.00 0.00 -0.05 2.17 0.02 -1.87 -3.36 113.55 110.47 1nwb h SER 76 Ca -0.18 -0.05 0.02 0.00 -0.84 0.00 0.00 61.79 60.75 1nwb h SER 76 Cb 1.75 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 64.26 1nwb h SER 76 CO 0.07 0.02 -0.09 -0.03 -1.14 0.00 0.00 176.83 175.66 1nwb h MET 77 N 0.00 -0.13 0.00 3.45 -1.53 -1.13 0.16 114.93 115.75 1nwb h MET 77 Ca 0.00 0.01 0.00 0.00 -3.44 0.00 0.00 59.70 56.27 1nwb h MET 77 Cb 0.95 0.03 0.00 0.00 -0.55 0.00 0.00 31.60 32.03 1nwb h MET 77 CO 0.00 -0.09 0.00 -0.35 0.14 0.00 0.00 176.91 176.61 1nwb n PRO 78 N -5.22 0.75 -0.05 0.39 -0.04 -1.26 -0.50 135.00 129.07 1nwb n PRO 78 Ca -0.05 0.00 -0.01 0.00 -0.04 0.00 0.00 63.50 63.40 1nwb n PRO 78 Cb 0.14 -1.41 -0.15 0.00 -0.04 0.00 0.00 33.50 32.04 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 0.18 -2.78 0.54 4.19 -0.06 -4.51 117.16 113.81 1nwb n TYR 79 Ca 0.15 0.06 -0.00 0.00 3.31 0.00 0.00 57.90 61.42 1nwb n TYR 79 Cb 0.07 -0.85 0.05 0.00 0.49 0.00 0.00 39.34 39.10 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 -2.61 1.15 -2.61 2.97 0.24 -0.56 -5.01 118.33 111.90 1nwb n VAL 80 Ca -0.19 -2.72 -0.43 0.00 -2.04 0.00 0.00 64.34 58.96 1nwb n VAL 80 Cb 0.90 1.21 -0.02 0.00 -1.47 0.00 0.00 33.84 34.46 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 -3.58 7.08 0.00 -1.34 2.20 0.34 -3.33 114.94 116.31 1nwb s ASN 81 Ca 0.28 1.47 0.00 0.00 -0.94 0.00 0.00 52.86 53.67 1nwb s ASN 81 Cb 0.33 -2.54 0.00 0.00 -2.00 0.00 0.00 41.25 37.04 1nwb s ASN 81 CO -0.05 -0.67 0.00 0.61 -2.94 0.00 0.00 177.10 174.05 1nwb n GLY 82 N 3.36 2.39 3.23 0.45 0.00 0.76 -4.99 105.19 110.39 1nwb n GLY 82 Ca 0.12 -0.07 -0.28 0.00 0.00 0.00 0.00 46.02 45.79 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 0.00 -4.00 -3.40 4.61 0.00 -1.21 -4.41 120.51 112.09 1nwb n ALA 83 Ca 0.00 -1.64 -0.19 0.00 0.00 0.00 0.00 53.44 51.61 1nwb n ALA 83 Cb 0.00 -1.54 -0.16 0.00 0.00 0.00 0.00 19.45 17.75 1nwb n ALA 83 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 1nwb s GLU 84 N -4.59 0.78 -0.29 0.00 2.12 -1.25 -2.76 118.70 112.71 1nwb s GLU 84 Ca 0.62 -0.15 -0.05 0.00 0.36 0.00 0.00 54.97 55.74 1nwb s GLU 84 Cb -0.14 -0.78 0.02 0.00 0.26 0.00 0.00 34.13 33.50 1nwb s GLU 84 CO 0.55 -0.02 0.05 -1.17 -0.54 0.00 0.00 175.26 174.13 1nwb s LEU 85 N 0.62 3.78 -0.56 2.70 2.96 -1.08 -1.18 118.68 125.93 1nwb s LEU 85 Ca -0.08 -0.84 -0.18 0.00 -0.22 0.00 0.00 54.13 52.81 1nwb s LEU 85 Cb -0.12 -1.82 0.11 0.00 0.50 0.00 0.00 46.19 44.86 1nwb s LEU 85 CO 0.00 -0.20 0.60 -1.81 -1.32 0.00 0.00 176.35 173.62 1nwb s ASP 86 N 1.43 6.19 -0.20 3.68 1.11 0.28 -3.46 116.67 125.71 1nwb s ASP 86 Ca 0.01 -1.53 -0.24 0.00 0.18 0.00 0.00 52.55 50.97 1nwb s ASP 86 Cb -0.18 -2.26 -0.01 0.00 1.07 0.00 0.00 42.92 41.54 1nwb s ASP 86 CO 0.01 -0.97 0.79 -0.47 1.18 0.00 0.00 175.17 175.70 1nwb s TYR 87 N 2.21 3.38 0.04 4.23 6.14 -1.26 -2.64 117.35 129.45 1nwb s TYR 87 Ca 0.08 1.15 -0.03 0.00 0.64 0.00 0.00 57.07 58.91 1nwb s TYR 87 Cb -0.26 -2.98 -0.04 0.00 0.42 0.00 0.00 41.96 39.09 1nwb s TYR 87 CO 0.05 -0.27 0.24 0.08 0.64 0.00 0.00 175.55 176.30 1nwb s VAL 88 N 2.29 5.34 -0.20 3.14 1.01 0.48 -3.75 120.40 128.71 1nwb s VAL 88 Ca 0.35 -0.09 -0.00 0.00 0.00 0.00 0.00 61.98 62.24 1nwb s VAL 88 Cb -0.16 -3.58 0.05 0.00 0.00 0.00 0.00 36.38 32.69 1nwb s VAL 88 CO 0.11 0.24 -0.04 -0.69 0.00 0.00 0.00 175.10 174.72 1nwb s VAL 89 N -1.42 1.18 0.00 2.92 1.01 -1.26 0.20 120.40 123.04 1nwb s VAL 89 Ca 0.31 -0.88 0.00 0.00 0.00 0.00 0.00 61.98 61.41 1nwb s VAL 89 Cb -0.13 -1.47 0.00 0.00 0.00 0.00 0.00 36.38 34.79 1nwb s VAL 89 CO 0.21 -0.04 0.00 -0.67 0.00 0.00 0.00 175.10 174.60 1nwb n ASP 90 N 4.82 0.00 0.17 3.32 -0.08 -1.26 -4.94 116.55 118.58 1nwb n ASP 90 Ca -0.11 0.00 0.10 0.00 -1.51 0.00 0.00 54.79 53.26 1nwb n ASP 90 Cb 0.46 0.00 0.51 0.00 2.34 0.00 0.00 41.12 44.43 1nwb n ASP 90 CO 0.00 0.00 0.00 0.33 0.12 0.00 0.00 177.20 177.65 1nwb n PHE 91 N 0.00 0.64 1.95 -0.67 7.35 -1.26 0.10 117.46 125.57 1nwb n PHE 91 Ca 0.00 0.33 0.12 0.00 -0.76 0.00 0.00 57.45 57.14 1nwb n PHE 91 Cb 0.00 -0.96 0.69 0.00 0.35 0.00 0.00 39.48 39.55 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 -2.19 0.98 -1.24 -4.13 2.81 -1.26 -4.84 117.12 107.23 1nwb n MET 92 Ca -0.01 0.00 -0.09 0.00 -1.81 0.00 0.00 57.70 55.79 1nwb n MET 92 Cb 0.14 -1.37 -0.04 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 0.83 0.83 0.00 3.03 0.00 0.11 -4.20 105.19 105.80 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 0.40 0.70 3.63 -0.02 0.00 -1.25 -4.90 105.19 103.76 1nwb n GLY 94 Ca -0.09 -0.39 -0.43 0.00 0.00 0.00 0.00 46.02 45.12 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 1.27 -0.36 -0.02 0.00 0.54 -4.81 107.32 103.94 1nwb s GLY 95 Ca 0.00 0.54 -0.19 0.00 0.00 0.00 0.00 44.72 45.06 1nwb s GLY 95 CO 0.00 3.00 0.57 -1.36 0.00 0.00 0.00 173.10 175.31 1nwb s PHE 96 N 5.03 3.16 -0.08 1.90 0.40 -1.26 0.18 117.98 127.31 1nwb s PHE 96 Ca 0.71 0.24 -0.07 0.00 -0.60 0.00 0.00 56.93 57.21 1nwb s PHE 96 Cb -0.26 -3.03 0.02 0.00 0.51 0.00 0.00 43.02 40.27 1nwb s PHE 96 CO 0.29 -0.59 0.21 -0.08 0.70 0.00 0.00 175.22 175.75 1nwb s THR 97 N 2.54 -0.01 -0.03 0.64 -1.32 -1.08 -4.72 115.64 111.65 1nwb s THR 97 Ca 0.21 0.03 0.07 0.00 -1.21 0.00 0.00 61.69 60.79 1nwb s THR 97 Cb -0.15 -0.30 -0.02 0.00 -1.51 0.00 0.00 72.50 70.52 1nwb s THR 97 CO 0.14 0.01 -0.24 -0.63 -2.21 0.00 0.00 174.62 171.69 1nwb s ILE 98 N 0.31 1.96 -0.45 5.08 1.09 -1.26 0.10 121.20 128.03 1nwb s ILE 98 Ca -0.02 -1.04 -0.12 0.00 -1.10 0.00 0.00 60.65 58.37 1nwb s ILE 98 Cb -0.03 -1.64 0.08 0.00 -1.06 0.00 0.00 42.46 39.81 1nwb s ILE 98 CO -0.01 0.55 0.33 -0.60 -0.10 0.00 0.00 174.94 175.12 1nwb s ARG 99 N -0.39 2.78 0.73 2.79 3.00 -0.33 -4.90 118.95 122.64 1nwb s ARG 99 Ca 0.04 -1.44 -0.16 0.00 -1.00 0.00 0.00 55.73 53.17 1nwb s ARG 99 Cb -0.11 -3.97 -0.02 0.00 0.00 0.00 0.00 34.95 30.85 1nwb s ARG 99 CO 0.01 -1.02 0.68 0.09 0.00 0.00 0.00 175.30 175.06 1nwb n ASN 100 N 5.06 -0.66 0.00 -2.12 3.02 -1.26 -3.93 115.26 115.37 1nwb n ASN 100 Ca -0.11 0.60 0.12 0.00 -0.03 0.00 0.00 54.58 55.16 1nwb n ASN 100 Cb 0.43 -1.28 0.71 0.00 -0.61 0.00 0.00 39.78 39.03 1nwb n ASN 100 CO 0.00 0.00 0.00 -0.81 -2.62 0.00 0.00 177.26 173.83