#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 -1.74 -3.83 0.03 3.00 -1.26 -5.02 117.38 108.57 1nwb n GLN 2 Ca 0.00 1.39 -0.12 0.00 -0.01 0.00 0.00 57.00 58.26 1nwb n GLN 2 Cb 0.00 -3.90 -0.10 0.00 0.00 0.00 0.00 30.24 26.24 1nwb n GLN 2 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.06 175.06 1nwb s GLU 3 N -3.39 0.52 -0.83 -1.09 2.12 -1.26 -5.10 118.70 109.66 1nwb s GLU 3 Ca 0.13 -0.26 -0.09 0.00 0.36 0.00 0.00 54.97 55.12 1nwb s GLU 3 Cb -0.02 0.22 0.21 0.00 0.26 0.00 0.00 34.13 34.81 1nwb s GLU 3 CO 0.83 -0.13 0.74 -1.14 -0.54 0.00 0.00 175.26 175.02 1nwb s GLN 4 N -1.20 3.41 -0.40 4.30 -0.44 -1.26 -5.02 119.66 119.05 1nwb s GLN 4 Ca -0.13 -2.69 -0.28 0.00 -2.50 0.00 0.00 55.36 49.76 1nwb s GLN 4 Cb -0.06 -4.23 -0.01 0.00 -1.64 0.00 0.00 33.01 27.08 1nwb s GLN 4 CO 0.02 -1.25 1.64 0.00 0.50 0.00 0.00 175.29 176.20 1nwb s ALA 5 N -0.29 2.87 -0.29 1.58 0.00 -1.26 -4.70 121.76 119.66 1nwb s ALA 5 Ca 0.21 -0.02 -0.16 0.00 0.00 0.00 0.00 51.96 51.98 1nwb s ALA 5 Cb -0.12 -4.02 0.17 0.00 0.00 0.00 0.00 23.12 19.15 1nwb s ALA 5 CO -0.08 -2.67 1.09 -1.14 0.00 0.00 0.00 175.76 172.96 1nwb s GLN 6 N 5.51 0.24 -0.31 0.00 0.74 -1.26 -5.13 119.66 119.45 1nwb s GLN 6 Ca 0.70 0.43 0.03 0.00 0.05 0.00 0.00 55.36 56.58 1nwb s GLN 6 Cb -0.18 0.07 0.08 0.00 1.10 0.00 0.00 33.01 34.08 1nwb s GLN 6 CO 0.32 -0.05 -0.01 -1.14 -0.55 0.00 0.00 175.29 173.85 1nwb s GLN 7 N 1.29 1.75 0.75 1.67 0.74 -1.26 -3.82 119.66 120.79 1nwb s GLN 7 Ca -0.08 -1.64 -0.11 0.00 0.05 0.00 0.00 55.36 53.58 1nwb s GLN 7 Cb -0.03 -3.05 0.04 0.00 1.10 0.00 0.00 33.01 31.07 1nwb s GLN 7 CO -0.13 -0.79 1.08 0.12 -0.55 0.00 0.00 175.29 175.01 1nwb s PHE 8 N 1.01 2.94 -0.48 1.67 5.36 -1.26 -4.97 117.98 122.25 1nwb s PHE 8 Ca 0.03 1.32 -0.29 0.00 -0.96 0.00 0.00 56.93 57.03 1nwb s PHE 8 Cb -0.19 -2.99 0.03 0.00 -0.34 0.00 0.00 43.02 39.52 1nwb s PHE 8 CO -0.07 -1.52 1.17 0.42 -1.46 0.00 0.00 175.22 173.76 1nwb s ILE 9 N -3.07 4.16 -0.27 3.12 -1.09 -1.26 -4.96 121.20 117.83 1nwb s ILE 9 Ca 0.59 1.17 -0.20 0.00 -2.23 0.00 0.00 60.65 59.99 1nwb s ILE 9 Cb -0.15 -4.57 0.07 0.00 -1.58 0.00 0.00 42.46 36.24 1nwb s ILE 9 CO 0.55 -1.01 0.68 0.12 -1.23 0.00 0.00 174.94 174.06 1nwb s PHE 10 N 4.60 -0.89 -0.17 3.97 5.36 -1.26 -3.77 117.98 125.82 1nwb s PHE 10 Ca 0.49 1.97 -0.03 0.00 -0.96 0.00 0.00 56.93 58.39 1nwb s PHE 10 Cb -0.08 0.43 0.06 0.00 -0.34 0.00 0.00 43.02 43.09 1nwb s PHE 10 CO 0.32 -0.44 0.05 0.15 -1.46 0.00 0.00 175.22 173.84 1nwb s LYS 11 N 0.97 0.38 -0.10 10.12 -0.14 -1.25 -5.08 119.74 124.64 1nwb s LYS 11 Ca -0.05 -0.20 -0.01 0.00 -1.36 0.00 0.00 55.97 54.35 1nwb s LYS 11 Cb -0.05 -1.81 -0.03 0.00 -1.68 0.00 0.00 37.83 34.25 1nwb s LYS 11 CO -0.09 -0.60 -0.03 0.54 -0.76 0.00 0.00 175.35 174.40 1nwb s VAL 12 N 1.99 3.98 1.16 3.17 0.11 -1.26 -4.07 120.40 125.49 1nwb s VAL 12 Ca 0.01 -0.36 -0.14 0.00 -2.93 0.00 0.00 61.98 58.56 1nwb s VAL 12 Cb -0.16 -2.67 0.24 0.00 -1.53 0.00 0.00 36.38 32.26 1nwb s VAL 12 CO -0.08 0.58 0.77 0.35 -3.33 0.00 0.00 175.10 173.39 1nwb n THR 13 N 2.50 0.00 0.15 5.04 -2.24 -1.26 -4.73 114.28 113.74 1nwb n THR 13 Ca -0.18 -0.40 0.01 0.00 -2.27 0.00 0.00 64.05 61.20 1nwb n THR 13 Cb 0.53 -0.90 0.30 0.00 -2.10 0.00 0.00 70.33 68.16 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 -2.53 0.08 -0.35 3.42 3.32 -1.98 -2.10 116.42 116.27 1nwb h ASP 14 Ca -0.59 -0.03 -0.02 0.00 0.02 0.00 0.00 57.03 56.41 1nwb h ASP 14 Cb 1.34 -0.02 -0.02 0.00 0.22 0.00 0.00 39.33 40.85 1nwb h ASP 14 CO 0.46 0.48 0.14 0.50 -1.72 0.00 0.00 179.24 179.10 1nwb h LYS 15 N 0.06 0.52 0.19 3.56 1.63 -1.96 1.26 116.57 121.84 1nwb h LYS 15 Ca 0.00 -0.09 -0.01 0.00 -0.85 0.00 0.00 60.65 59.70 1nwb h LYS 15 Cb 0.74 -0.09 0.00 0.00 -0.60 0.00 0.00 32.23 32.29 1nwb h LYS 15 CO 0.06 0.51 -0.09 0.00 -3.45 0.00 0.00 179.45 176.47 1nwb h ALA 16 N 0.99 -0.25 0.53 5.00 0.00 -1.80 0.11 119.26 123.84 1nwb h ALA 16 Ca 0.12 -0.09 -0.03 0.00 0.00 0.00 0.00 54.91 54.92 1nwb h ALA 16 Cb 0.18 0.10 0.01 0.00 0.00 0.00 0.00 17.79 18.07 1nwb h ALA 16 CO -0.01 -0.60 -0.25 0.28 0.00 0.00 0.00 179.25 178.66 1nwb h VAL 17 N -0.33 0.47 -0.56 0.00 2.07 -1.23 -1.74 116.25 114.94 1nwb h VAL 17 Ca -0.03 -0.08 0.16 0.00 0.82 0.00 0.00 66.70 67.58 1nwb h VAL 17 Cb 0.25 0.51 -0.02 0.00 -1.52 0.00 0.00 31.29 30.51 1nwb h VAL 17 CO 0.04 0.01 0.55 -0.08 0.02 0.00 0.00 177.57 178.11 1nwb h GLU 18 N -0.76 0.00 -0.80 1.57 4.81 0.17 0.42 114.58 119.99 1nwb h GLU 18 Ca -0.07 0.00 0.03 0.00 -0.13 0.00 0.00 59.36 59.19 1nwb h GLU 18 Cb 0.57 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 29.90 1nwb h GLU 18 CO 0.12 0.00 0.53 1.49 -0.73 0.00 0.00 179.01 180.42 1nwb h GLU 19 N 0.00 0.97 -0.07 1.92 4.57 0.17 -0.76 114.58 121.39 1nwb h GLU 19 Ca 0.27 -0.06 -0.20 0.00 -1.18 0.00 0.00 59.36 58.19 1nwb h GLU 19 Cb 1.36 -0.22 -0.00 0.00 -0.16 0.00 0.00 28.75 29.72 1nwb h GLU 19 CO -0.00 0.64 -0.78 0.82 -1.18 0.00 0.00 179.01 178.51 1nwb h ILE 20 N 1.00 1.37 -0.63 2.32 5.03 -0.15 -0.15 117.51 126.30 1nwb h ILE 20 Ca 0.31 -2.20 0.03 0.00 -0.12 0.00 0.00 64.86 62.89 1nwb h ILE 20 Cb 0.02 2.17 -0.04 0.00 -3.03 0.00 0.00 36.82 35.93 1nwb h ILE 20 CO -0.09 0.66 0.38 0.11 -0.68 0.00 0.00 178.15 178.53 1nwb h LYS 21 N 0.29 0.72 -0.02 2.37 1.57 -0.98 1.44 116.57 121.95 1nwb h LYS 21 Ca -0.04 -0.04 -0.02 0.00 -1.87 0.00 0.00 60.65 58.67 1nwb h LYS 21 Cb 1.38 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 33.53 1nwb h LYS 21 CO 0.14 0.47 -0.08 -0.22 -0.57 0.00 0.00 179.45 179.20 1nwb h LYS 22 N 0.74 0.09 -0.97 3.15 3.64 -1.14 0.34 116.57 122.41 1nwb h LYS 22 Ca 0.26 -0.07 0.08 0.00 -1.27 0.00 0.00 60.65 59.64 1nwb h LYS 22 Cb 0.05 0.01 -0.07 0.00 -0.41 0.00 0.00 32.23 31.81 1nwb h LYS 22 CO -0.12 0.70 0.62 0.28 -2.27 0.00 0.00 179.45 178.67 1nwb h VAL 23 N -0.51 1.05 -0.17 2.00 2.07 -0.70 0.11 116.25 120.10 1nwb h VAL 23 Ca -0.00 -0.38 -0.22 0.00 0.82 0.00 0.00 66.70 66.92 1nwb h VAL 23 Cb 0.71 -0.15 0.01 0.00 -1.52 0.00 0.00 31.29 30.34 1nwb h VAL 23 CO 0.02 0.20 -0.74 0.00 0.02 0.00 0.00 177.57 177.07 1nwb h ALA 24 N 1.46 0.36 -0.97 1.67 0.00 0.20 -3.02 119.26 118.95 1nwb h ALA 24 Ca 0.43 -0.59 0.07 0.00 0.00 0.00 0.00 54.91 54.83 1nwb h ALA 24 Cb 0.23 -0.03 -0.07 0.00 0.00 0.00 0.00 17.79 17.92 1nwb h ALA 24 CO -0.19 0.69 0.63 1.96 0.00 0.00 0.00 179.25 182.34 1nwb h GLN 25 N 0.55 1.07 0.00 0.00 4.20 0.10 0.54 115.11 121.57 1nwb h GLN 25 Ca -0.04 -0.06 0.00 0.00 0.06 0.00 0.00 58.65 58.61 1nwb h GLN 25 Cb 1.36 -0.24 0.00 0.00 0.30 0.00 0.00 27.48 28.90 1nwb h GLN 25 CO 0.15 0.71 0.00 -1.91 -0.67 0.00 0.00 178.83 177.11 1nwb n GLU 26 N -4.51 0.43 -0.03 1.46 2.13 0.24 -2.06 120.64 118.30 1nwb n GLU 26 Ca 0.15 0.05 0.02 0.00 0.66 0.00 0.00 57.16 58.04 1nwb n GLU 26 Cb 0.21 -1.50 0.03 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 -1.23 1.82 -3.14 4.31 3.02 0.15 -4.97 115.26 115.22 1nwb n ASN 27 Ca 0.13 -1.58 -0.22 0.00 -0.03 0.00 0.00 54.58 52.87 1nwb n ASN 27 Cb 0.17 -0.04 0.01 0.00 -0.61 0.00 0.00 39.78 39.32 1nwb n ASN 27 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1nwb n ASN 28 N 0.03 -4.86 -4.88 6.41 5.15 0.76 -4.94 115.26 112.92 1nwb n ASN 28 Ca 0.03 -0.30 -0.36 0.00 -0.60 0.00 0.00 54.58 53.35 1nwb n ASN 28 Cb 0.20 -3.98 -0.06 0.00 -0.53 0.00 0.00 39.78 35.42 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 -3.03 5.43 -0.15 -1.44 1.01 0.12 -4.98 121.20 118.17 1nwb s ILE 29 Ca 0.33 0.17 0.01 0.00 0.00 0.00 0.00 60.65 61.16 1nwb s ILE 29 Cb -0.16 -3.47 0.03 0.00 0.01 0.00 0.00 42.46 38.86 1nwb s ILE 29 CO 0.40 0.52 0.86 1.21 0.00 0.00 0.00 174.94 177.94 1nwb n GLU 30 N 1.63 1.63 -2.94 2.79 2.13 -1.26 -4.39 120.64 120.23 1nwb n GLU 30 Ca -0.16 -1.22 -0.14 0.00 0.66 0.00 0.00 57.16 56.29 1nwb n GLU 30 Cb 0.54 -1.03 0.01 0.00 0.27 0.00 0.00 31.44 31.23 1nwb n GLU 30 CO 0.00 0.00 0.00 0.09 -0.41 0.00 0.00 177.13 176.81 1nwb n ASN 31 N -0.20 -1.36 -4.82 4.31 3.02 -1.26 -4.94 115.26 110.01 1nwb n ASN 31 Ca 0.01 -3.17 -0.31 0.00 -0.03 0.00 0.00 54.58 51.08 1nwb n ASN 31 Cb 0.19 0.79 0.06 0.00 -0.61 0.00 0.00 39.78 40.21 1nwb n ASN 31 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 1nwb s PRO 32 N -0.40 2.71 -0.13 3.52 0.04 -1.26 -4.96 135.00 134.52 1nwb s PRO 32 Ca 0.32 0.87 -0.03 0.00 0.04 0.00 0.00 61.00 62.21 1nwb s PRO 32 Cb 0.24 -1.97 0.05 0.00 0.04 0.00 0.00 34.50 32.86 1nwb s PRO 32 CO -0.14 -1.24 0.04 0.42 0.04 0.00 0.00 177.00 176.12 1nwb s ILE 33 N -3.07 0.26 -0.11 0.56 1.01 -1.26 -3.41 121.20 115.18 1nwb s ILE 33 Ca 0.59 -0.12 -0.17 0.00 0.00 0.00 0.00 60.65 60.94 1nwb s ILE 33 Cb -0.14 -0.65 -0.04 0.00 0.01 0.00 0.00 42.46 41.63 1nwb s ILE 33 CO 0.55 -0.02 0.45 -0.22 0.00 0.00 0.00 174.94 175.70 1nwb s LEU 34 N 2.00 4.29 -0.02 2.97 2.96 -1.14 -1.25 118.68 128.48 1nwb s LEU 34 Ca 0.02 0.80 0.08 0.00 -0.22 0.00 0.00 54.13 54.81 1nwb s LEU 34 Cb -0.15 -2.65 -0.02 0.00 0.50 0.00 0.00 46.19 43.87 1nwb s LEU 34 CO -0.07 0.04 -0.26 -0.60 -1.32 0.00 0.00 176.35 174.14 1nwb s ARG 35 N 0.46 2.14 -0.41 1.98 3.00 -1.22 0.14 118.95 125.05 1nwb s ARG 35 Ca 0.25 -0.93 -0.20 0.00 -1.00 0.00 0.00 55.73 53.85 1nwb s ARG 35 Cb -0.15 -2.05 0.02 0.00 0.00 0.00 0.00 34.95 32.77 1nwb s ARG 35 CO 0.10 0.55 0.60 0.42 0.00 0.00 0.00 175.30 176.97 1nwb s ILE 36 N -0.58 4.90 -0.04 4.11 -1.09 -0.56 -4.41 121.20 123.52 1nwb s ILE 36 Ca 0.09 0.19 0.03 0.00 -2.23 0.00 0.00 60.65 58.73 1nwb s ILE 36 Cb -0.10 -4.12 0.00 0.00 -1.58 0.00 0.00 42.46 36.65 1nwb s ILE 36 CO -0.01 -0.46 -0.14 -0.60 -1.23 0.00 0.00 174.94 172.50 1nwb s ARG 37 N 2.66 1.47 0.37 2.79 3.52 -1.25 -3.68 118.95 124.82 1nwb s ARG 37 Ca 0.21 -0.48 -0.24 0.00 -0.13 0.00 0.00 55.73 55.09 1nwb s ARG 37 Cb -0.15 -1.29 -0.10 0.00 -1.56 0.00 0.00 34.95 31.85 1nwb s ARG 37 CO 0.17 0.17 0.97 0.08 -0.81 0.00 0.00 175.30 175.89 1nwb s VAL 38 N 0.16 4.11 -0.18 7.11 1.01 -1.26 -3.09 120.40 128.26 1nwb s VAL 38 Ca -0.05 1.62 -0.08 0.00 0.00 0.00 0.00 61.98 63.47 1nwb s VAL 38 Cb -0.11 -3.84 0.07 0.00 0.00 0.00 0.00 36.38 32.51 1nwb s VAL 38 CO 0.02 0.01 0.42 0.54 0.00 0.00 0.00 175.10 176.09 1nwb s VAL 39 N -1.74 -0.28 -0.38 2.92 0.11 -1.26 -4.93 120.40 114.84 1nwb s VAL 39 Ca 0.55 0.12 -0.29 0.00 -2.93 0.00 0.00 61.98 59.43 1nwb s VAL 39 Cb -0.18 -0.64 0.01 0.00 -1.53 0.00 0.00 36.38 34.04 1nwb s VAL 39 CO 0.23 0.05 1.40 -2.16 -3.33 0.00 0.00 175.10 171.28 1nwb s PRO 40 N 1.91 3.65 0.00 1.54 0.04 -1.26 -4.53 135.00 136.35 1nwb s PRO 40 Ca -0.06 1.03 0.00 0.00 0.04 0.00 0.00 61.00 62.00 1nwb s PRO 40 Cb -0.10 -4.00 0.00 0.00 0.04 0.00 0.00 34.50 30.45 1nwb s PRO 40 CO -0.13 -1.47 0.00 0.41 0.04 0.00 0.00 177.00 175.86 1nwb n GLY 41 N 4.90 2.21 0.00 0.56 0.00 -1.26 -5.13 105.19 106.48 1nwb n GLY 41 Ca 0.16 -1.42 0.00 0.00 0.00 0.00 0.00 46.02 44.76 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 -1.45 3.57 0.21 -0.02 0.00 -1.26 -3.91 105.19 102.33 1nwb n GLY 42 Ca 0.00 -1.06 -0.13 0.00 0.00 0.00 0.00 46.02 44.84 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 0.45 0.81 -1.88 0.00 0.02 -1.95 -3.48 113.55 107.52 1nwb h SER 44 Ca 0.06 -0.17 0.00 0.00 -0.84 0.00 0.00 61.79 60.84 1nwb h SER 44 Cb 0.79 -0.21 0.00 0.00 0.14 0.00 0.00 62.40 63.12 1nwb h SER 44 CO 0.06 0.75 0.00 0.61 -1.14 0.00 0.00 176.83 177.11 1nwb n GLY 45 N -0.83 3.37 3.12 -3.77 0.00 -1.15 -5.07 105.19 100.86 1nwb n GLY 45 Ca 0.03 -1.25 -0.52 0.00 0.00 0.00 0.00 46.02 44.29 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 -1.47 0.95 -3.85 1.61 3.72 -1.26 -4.67 117.46 112.50 1nwb n PHE 46 Ca 0.00 0.63 -0.15 0.00 -0.05 0.00 0.00 57.45 57.88 1nwb n PHE 46 Cb 0.00 -2.18 -0.16 0.00 -0.94 0.00 0.00 39.48 36.20 1nwb n PHE 46 CO 0.00 0.00 0.00 1.14 -0.05 0.00 0.00 176.76 177.85 1nwb s GLN 47 N 6.37 0.10 0.18 -1.08 -2.07 -1.25 -4.64 119.66 117.27 1nwb s GLN 47 Ca 1.17 0.12 -0.30 0.00 -1.82 0.00 0.00 55.36 54.53 1nwb s GLN 47 Cb -1.36 -0.32 -0.08 0.00 -1.09 0.00 0.00 33.01 30.17 1nwb s GLN 47 CO 0.58 -0.13 0.99 0.71 -1.32 0.00 0.00 175.29 176.12 1nwb s TYR 48 N 0.93 3.81 0.58 9.60 2.02 -1.26 -4.57 117.35 128.46 1nwb s TYR 48 Ca -0.08 1.79 -0.12 0.00 -0.37 0.00 0.00 57.07 58.29 1nwb s TYR 48 Cb -0.12 -3.09 -0.05 0.00 -0.40 0.00 0.00 41.96 38.30 1nwb s TYR 48 CO -0.02 0.07 0.99 0.00 -1.57 0.00 0.00 175.55 175.02 1nwb s ALA 49 N -0.55 3.12 0.02 3.71 0.00 -1.18 -4.71 121.76 122.17 1nwb s ALA 49 Ca 0.45 -0.06 0.02 0.00 0.00 0.00 0.00 51.96 52.37 1nwb s ALA 49 Cb -0.26 -3.04 -0.01 0.00 0.00 0.00 0.00 23.12 19.80 1nwb s ALA 49 CO 0.33 -0.53 -0.06 0.00 0.00 0.00 0.00 175.76 175.49 1nwb s MET 50 N -4.84 0.42 0.06 0.00 0.23 -1.26 -3.87 119.30 110.05 1nwb s MET 50 Ca 0.55 -0.46 -0.27 0.00 -1.03 0.00 0.00 55.69 54.48 1nwb s MET 50 Cb -0.11 -0.28 0.09 0.00 -1.53 0.00 0.00 34.83 33.01 1nwb s MET 50 CO 0.47 0.06 1.16 0.20 -2.03 0.00 0.00 175.02 174.88 1nwb s GLY 51 N -0.87 -0.23 -0.04 3.16 0.00 -1.26 -5.03 107.32 103.05 1nwb s GLY 51 Ca -0.05 0.27 -0.30 0.00 0.00 0.00 0.00 44.72 44.64 1nwb s GLY 51 CO 0.00 1.29 1.08 -0.11 0.00 0.00 0.00 173.10 175.36 1nwb s PHE 52 N -2.54 3.46 0.68 1.90 -0.12 -1.25 -3.39 117.98 116.71 1nwb s PHE 52 Ca 0.17 1.48 -0.03 0.00 -0.05 0.00 0.00 56.93 58.51 1nwb s PHE 52 Cb 0.01 -3.27 0.09 0.00 -0.63 0.00 0.00 43.02 39.23 1nwb s PHE 52 CO -0.00 -0.61 0.96 0.34 -0.05 0.00 0.00 175.22 175.86 1nwb s ASP 53 N 1.16 4.65 0.04 1.98 2.15 -0.38 -4.95 116.67 121.32 1nwb s ASP 53 Ca 0.53 -0.02 -0.02 0.00 0.43 0.00 0.00 52.55 53.47 1nwb s ASP 53 Cb -0.22 -0.55 -0.27 0.00 -0.30 0.00 0.00 42.92 41.58 1nwb s ASP 53 CO 0.23 -1.65 1.01 0.44 -0.17 0.00 0.00 175.17 175.04 1nwb h ASP 54 N -0.44 0.35 -5.30 -0.34 3.32 -1.96 -3.43 116.42 108.61 1nwb h ASP 54 Ca -0.40 -0.43 0.15 0.00 0.02 0.00 0.00 57.03 56.37 1nwb h ASP 54 Cb 1.29 -0.11 -0.06 0.00 0.22 0.00 0.00 39.33 40.66 1nwb h ASP 54 CO 0.48 1.35 0.48 0.28 -1.72 0.00 0.00 179.24 180.11 1nwb s THR 55 N -2.64 0.00 0.33 0.35 -1.32 -1.26 -5.12 115.64 105.98 1nwb s THR 55 Ca -0.06 -0.70 -0.05 0.00 -1.21 0.00 0.00 61.69 59.67 1nwb s THR 55 Cb 0.07 -2.31 -0.05 0.00 -1.51 0.00 0.00 72.50 68.70 1nwb s THR 55 CO 0.86 0.00 0.61 0.54 -2.21 0.00 0.00 174.62 174.42 1nwb s VAL 56 N -2.93 4.99 0.75 5.08 0.11 -1.26 -5.09 120.40 122.04 1nwb s VAL 56 Ca 0.15 0.11 -0.09 0.00 -2.93 0.00 0.00 61.98 59.22 1nwb s VAL 56 Cb -0.02 -3.76 0.07 0.00 -1.53 0.00 0.00 36.38 31.14 1nwb s VAL 56 CO 0.04 -0.42 1.08 -1.61 -3.33 0.00 0.00 175.10 170.87 1nwb s GLU 57 N -3.76 2.08 -0.10 1.54 2.02 -1.26 -4.95 118.70 114.27 1nwb s GLU 57 Ca 0.45 -0.13 0.04 0.00 0.02 0.00 0.00 54.97 55.36 1nwb s GLU 57 Cb -0.10 -2.08 0.29 0.00 0.10 0.00 0.00 34.13 32.34 1nwb s GLU 57 CO 0.32 -1.39 1.03 -1.91 0.02 0.00 0.00 175.26 173.32 1nwb n GLU 58 N -3.08 2.27 -2.66 1.61 4.07 -1.26 -3.99 120.64 117.60 1nwb n GLU 58 Ca 0.08 -1.15 -0.04 0.00 -0.06 0.00 0.00 57.16 55.99 1nwb n GLU 58 Cb 0.61 -1.72 0.01 0.00 -0.06 0.00 0.00 31.44 30.28 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 0.17 -0.84 3.76 8.31 0.00 -1.26 -4.90 105.19 110.43 1nwb n GLY 59 Ca 0.12 0.16 -0.23 0.00 0.00 0.00 0.00 46.02 46.07 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 -0.21 4.62 -0.72 1.61 -1.08 -1.26 -4.57 116.67 115.07 1nwb s ASP 60 Ca 0.07 -0.92 -0.18 0.00 -0.52 0.00 0.00 52.55 51.00 1nwb s ASP 60 Cb 0.12 -0.57 0.13 0.00 -1.46 0.00 0.00 42.92 41.13 1nwb s ASP 60 CO -0.05 -0.49 0.84 -1.00 0.52 0.00 0.00 175.17 174.98 1nwb s HIS 61 N -2.52 3.13 -0.27 -5.34 3.76 -1.26 -4.87 115.29 107.92 1nwb s HIS 61 Ca 0.42 -1.21 -0.29 0.00 -0.15 0.00 0.00 55.06 53.82 1nwb s HIS 61 Cb 0.01 -4.07 -0.00 0.00 1.11 0.00 0.00 32.58 29.63 1nwb s HIS 61 CO 0.24 -1.32 1.27 0.54 -0.85 0.00 0.00 174.74 174.62 1nwb s VAL 62 N 2.36 4.20 -0.27 -0.90 0.11 -1.24 -3.50 120.40 121.16 1nwb s VAL 62 Ca 0.18 1.38 -0.01 0.00 -2.93 0.00 0.00 61.98 60.60 1nwb s VAL 62 Cb -0.17 -4.14 0.04 0.00 -1.53 0.00 0.00 36.38 30.58 1nwb s VAL 62 CO 0.00 -0.40 -0.04 0.12 -3.33 0.00 0.00 175.10 171.45 1nwb s PHE 63 N 4.13 3.16 0.17 1.54 2.19 -0.26 -4.70 117.98 124.21 1nwb s PHE 63 Ca 0.55 -1.73 -0.30 0.00 0.33 0.00 0.00 56.93 55.78 1nwb s PHE 63 Cb -0.17 -2.07 -0.08 0.00 -1.31 0.00 0.00 43.02 39.39 1nwb s PHE 63 CO 0.20 -0.77 1.19 -1.21 1.83 0.00 0.00 175.22 176.47 1nwb s GLU 64 N 1.28 4.49 0.00 10.12 2.02 -1.26 -1.01 118.70 134.34 1nwb s GLU 64 Ca -0.03 1.85 0.00 0.00 0.02 0.00 0.00 54.97 56.82 1nwb s GLU 64 Cb -0.18 -3.25 0.00 0.00 0.10 0.00 0.00 34.13 30.80 1nwb s GLU 64 CO -0.03 -0.09 0.00 0.98 0.02 0.00 0.00 175.26 176.14 1nwb n TYR 65 N 2.65 0.00 -1.04 1.61 4.19 0.92 -4.98 117.16 120.51 1nwb n TYR 65 Ca 0.05 0.00 -0.41 0.00 3.31 0.00 0.00 57.90 60.85 1nwb n TYR 65 Cb 0.45 0.00 -0.08 0.00 0.49 0.00 0.00 39.34 40.20 1nwb n TYR 65 CO 0.00 0.00 0.00 -3.47 0.91 0.00 0.00 176.86 174.30 1nwb n ASP 66 N 0.00 1.96 -2.76 2.98 -0.08 -1.26 -3.49 116.55 113.91 1nwb n ASP 66 Ca 0.00 -2.61 -0.18 0.00 -1.51 0.00 0.00 54.79 50.49 1nwb n ASP 66 Cb 0.00 -1.00 0.05 0.00 2.34 0.00 0.00 41.12 42.52 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 4.91 -0.19 3.33 0.27 0.00 -1.26 -5.01 105.19 107.24 1nwb n GLY 67 Ca 0.48 0.01 -0.14 0.00 0.00 0.00 0.00 46.02 46.37 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 -3.20 0.02 -0.14 1.61 1.01 -1.23 -4.71 120.40 113.76 1nwb s VAL 68 Ca 0.41 -0.16 -0.01 0.00 0.00 0.00 0.00 61.98 62.22 1nwb s VAL 68 Cb -0.18 -0.67 -0.01 0.00 0.00 0.00 0.00 36.38 35.52 1nwb s VAL 68 CO 0.50 -0.09 -0.12 -0.54 0.00 0.00 0.00 175.10 174.86 1nwb s LYS 69 N -0.47 3.41 0.27 2.72 3.01 -1.22 -0.05 119.74 127.40 1nwb s LYS 69 Ca -0.06 -0.67 0.06 0.00 -1.01 0.00 0.00 55.97 54.29 1nwb s LYS 69 Cb -0.03 -2.68 -0.03 0.00 -1.01 0.00 0.00 37.83 34.07 1nwb s LYS 69 CO 0.03 0.18 0.30 0.08 0.51 0.00 0.00 175.35 176.46 1nwb s VAL 70 N 0.44 4.62 0.05 3.17 1.01 -0.18 -2.90 120.40 126.62 1nwb s VAL 70 Ca -0.09 -1.19 -0.07 0.00 0.00 0.00 0.00 61.98 60.63 1nwb s VAL 70 Cb -0.16 -3.56 -0.01 0.00 0.00 0.00 0.00 36.38 32.65 1nwb s VAL 70 CO 0.05 -0.30 0.12 0.68 0.00 0.00 0.00 175.10 175.65 1nwb s VAL 71 N -2.10 0.14 -0.23 2.92 -7.23 0.37 -1.11 120.40 113.17 1nwb s VAL 71 Ca 0.36 -1.17 -0.03 0.00 -1.81 0.00 0.00 61.98 59.32 1nwb s VAL 71 Cb -0.08 -1.10 0.10 0.00 0.56 0.00 0.00 36.38 35.86 1nwb s VAL 71 CO 0.27 -0.65 0.21 -0.63 -0.31 0.00 0.00 175.10 173.99 1nwb s ILE 72 N -3.12 -0.27 0.86 -0.62 1.01 -1.25 -1.50 121.20 116.31 1nwb s ILE 72 Ca -0.01 -0.32 -0.17 0.00 0.00 0.00 0.00 60.65 60.16 1nwb s ILE 72 Cb 0.02 -0.79 -0.14 0.00 0.01 0.00 0.00 42.46 41.55 1nwb s ILE 72 CO -0.07 -0.37 -0.64 0.47 0.00 0.00 0.00 174.94 174.34 1nwb n ASP 73 N 5.30 -5.33 0.24 3.58 8.00 -1.24 -4.00 116.55 123.09 1nwb n ASP 73 Ca -0.05 0.27 0.13 0.00 0.71 0.00 0.00 54.79 55.85 1nwb n ASP 73 Cb 0.47 -0.75 0.40 0.00 -0.02 0.00 0.00 41.12 41.23 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 -0.76 0.00 0.00 -0.24 0.13 -1.94 -1.29 132.00 127.90 1nwb h PRO 74 Ca -0.42 0.00 -0.21 0.00 -0.87 0.00 0.00 66.00 64.50 1nwb h PRO 74 Cb 1.28 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.38 1nwb h PRO 74 CO 0.26 0.07 -1.22 0.35 -0.23 0.00 0.00 178.00 177.23 1nwb h PHE 75 N 0.00 0.00 0.00 1.56 3.04 -1.96 -3.29 116.94 116.29 1nwb h PHE 75 Ca -0.00 0.00 0.00 0.00 3.98 0.00 0.00 57.97 61.95 1nwb h PHE 75 Cb 0.80 0.00 0.00 0.00 2.56 0.00 0.00 35.95 39.31 1nwb h PHE 75 CO 0.00 0.85 -0.74 0.66 -2.02 0.00 0.00 178.31 177.06 1nwb h SER 76 N 0.00 0.00 -0.10 0.41 4.64 -1.81 -3.36 113.55 113.33 1nwb h SER 76 Ca -0.12 -0.10 0.03 0.00 -0.47 0.00 0.00 61.79 61.13 1nwb h SER 76 Cb 1.76 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 63.81 1nwb h SER 76 CO 0.09 0.05 -0.12 -0.03 -0.87 0.00 0.00 176.83 175.95 1nwb h MET 77 N 0.00 -0.15 0.00 4.77 4.05 -1.30 0.52 114.93 122.82 1nwb h MET 77 Ca 0.00 0.01 0.00 0.00 -0.28 0.00 0.00 59.70 59.43 1nwb h MET 77 Cb 0.88 0.03 0.00 0.00 -0.80 0.00 0.00 31.60 31.71 1nwb h MET 77 CO 0.00 -0.10 0.00 -0.35 0.23 0.00 0.00 176.91 176.69 1nwb n PRO 78 N -5.26 0.75 -0.00 0.39 -0.04 -1.26 -1.72 135.00 127.86 1nwb n PRO 78 Ca -0.04 0.00 0.04 0.00 -0.04 0.00 0.00 63.50 63.46 1nwb n PRO 78 Cb 0.18 -1.42 -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 -0.92 0.00 -2.69 0.54 4.19 0.18 -4.65 117.16 113.80 1nwb n TYR 79 Ca 0.15 0.00 -0.07 0.00 3.31 0.00 0.00 57.90 61.29 1nwb n TYR 79 Cb 0.07 -0.02 0.05 0.00 0.49 0.00 0.00 39.34 39.93 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 -1.26 0.86 -3.41 2.97 0.24 0.16 -5.07 118.33 112.82 1nwb n VAL 80 Ca 0.01 -2.73 -0.38 0.00 -2.04 0.00 0.00 64.34 59.20 1nwb n VAL 80 Cb 0.14 0.83 -0.06 0.00 -1.47 0.00 0.00 33.84 33.28 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 -2.88 6.89 -1.21 -1.34 4.22 -0.70 -4.29 114.94 115.63 1nwb s ASN 81 Ca 0.26 1.06 -0.16 0.00 -2.14 0.00 0.00 52.86 51.87 1nwb s ASN 81 Cb 0.43 -2.29 -0.00 0.00 1.28 0.00 0.00 41.25 40.66 1nwb s ASN 81 CO 0.00 0.28 0.70 0.61 -2.04 0.00 0.00 177.10 176.66 1nwb n GLY 82 N 1.89 -0.78 3.67 0.45 0.00 -1.25 -4.97 105.19 104.21 1nwb n GLY 82 Ca -0.12 0.37 -0.10 0.00 0.00 0.00 0.00 46.02 46.16 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 -3.59 -0.23 0.33 4.61 0.00 -1.26 -4.96 121.76 116.66 1nwb s ALA 83 Ca 0.35 -0.96 0.03 0.00 0.00 0.00 0.00 51.96 51.38 1nwb s ALA 83 Cb -0.13 0.92 -0.04 0.00 0.00 0.00 0.00 23.12 23.87 1nwb s ALA 83 CO 0.87 -0.91 0.12 -1.83 0.00 0.00 0.00 175.76 174.01 1nwb s GLU 84 N -3.05 1.67 -0.22 0.00 -1.05 -1.26 -3.94 118.70 110.84 1nwb s GLU 84 Ca 0.21 -1.96 -0.02 0.00 -0.15 0.00 0.00 54.97 53.05 1nwb s GLU 84 Cb -0.03 -0.44 0.07 0.00 -0.44 0.00 0.00 34.13 33.29 1nwb s GLU 84 CO 0.13 -0.37 0.05 -1.17 0.95 0.00 0.00 175.26 174.85 1nwb s LEU 85 N -3.45 1.42 -0.12 1.83 2.96 -1.26 -4.16 118.68 115.89 1nwb s LEU 85 Ca 0.33 -1.01 -0.12 0.00 -0.22 0.00 0.00 54.13 53.10 1nwb s LEU 85 Cb 0.06 -0.66 -0.05 0.00 0.50 0.00 0.00 46.19 46.03 1nwb s LEU 85 CO 0.16 -0.33 0.27 -0.62 -1.32 0.00 0.00 176.35 174.51 1nwb s ASP 86 N 1.80 6.48 -0.69 3.68 2.15 0.39 -4.19 116.67 126.30 1nwb s ASP 86 Ca 0.01 0.57 -0.24 0.00 0.43 0.00 0.00 52.55 53.32 1nwb s ASP 86 Cb -0.17 -2.17 0.06 0.00 -0.30 0.00 0.00 42.92 40.34 1nwb s ASP 86 CO -0.12 0.21 1.06 -0.47 -0.17 0.00 0.00 175.17 175.68 1nwb s TYR 87 N -0.13 2.56 0.14 -5.34 6.14 -1.26 -0.67 117.35 118.79 1nwb s TYR 87 Ca 0.17 -0.41 0.02 0.00 0.64 0.00 0.00 57.07 57.49 1nwb s TYR 87 Cb -0.13 -4.40 -0.04 0.00 0.42 0.00 0.00 41.96 37.81 1nwb s TYR 87 CO 0.05 -1.78 0.29 0.08 0.64 0.00 0.00 175.55 174.83 1nwb s VAL 88 N 4.56 5.32 -0.08 3.14 1.01 -1.26 -4.82 120.40 128.27 1nwb s VAL 88 Ca 0.26 -0.60 0.02 0.00 0.00 0.00 0.00 61.98 61.66 1nwb s VAL 88 Cb -0.14 -3.72 0.01 0.00 0.00 0.00 0.00 36.38 32.53 1nwb s VAL 88 CO 0.11 -0.07 -0.13 -0.69 0.00 0.00 0.00 175.10 174.32 1nwb s VAL 89 N -1.72 1.28 0.00 2.92 1.01 -1.26 0.29 120.40 122.92 1nwb s VAL 89 Ca 0.35 -0.54 0.00 0.00 0.00 0.00 0.00 61.98 61.79 1nwb s VAL 89 Cb -0.11 -1.17 0.00 0.00 0.00 0.00 0.00 36.38 35.09 1nwb s VAL 89 CO 0.28 0.39 0.00 0.47 0.00 0.00 0.00 175.10 176.25 1nwb n ASP 90 N 3.98 0.00 0.00 3.32 8.00 -1.26 -4.77 116.55 125.82 1nwb n ASP 90 Ca -0.21 -0.61 0.00 0.00 0.71 0.00 0.00 54.79 54.68 1nwb n ASP 90 Cb 0.52 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.62 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 0.00 0.00 0.31 1.24 7.35 -1.26 0.52 117.46 125.62 1nwb n PHE 91 Ca 0.00 0.00 0.13 0.00 -0.76 0.00 0.00 57.45 56.82 1nwb n PHE 91 Cb 0.00 0.00 0.60 0.00 0.35 0.00 0.00 39.48 40.43 1nwb n PHE 91 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 1nwb h MET 92 N 0.00 0.00 0.00 -4.13 -0.00 -2.05 -3.44 114.93 105.31 1nwb h MET 92 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.70 1nwb h MET 92 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 31.60 1nwb h MET 92 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.91 177.32 1nwb n GLY 93 N -0.45 2.87 0.00 -3.00 0.00 0.18 -5.18 105.19 99.61 1nwb n GLY 93 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 1.30 0.00 -0.02 0.00 -1.02 -4.74 105.19 100.71 1nwb n GLY 94 Ca 0.00 -1.90 0.00 0.00 0.00 0.00 0.00 46.02 44.12 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 5.00 0.54 2.80 -0.02 0.00 0.84 -4.81 105.19 109.55 1nwb n GLY 95 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 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 0.00 1.73 -0.06 1.61 0.08 -1.25 -4.43 117.98 115.65 1nwb s PHE 96 Ca 0.00 -1.46 -0.05 0.00 0.12 0.00 0.00 56.93 55.54 1nwb s PHE 96 Cb 0.00 -1.46 0.02 0.00 -0.57 0.00 0.00 43.02 41.00 1nwb s PHE 96 CO 0.00 -0.75 0.15 0.99 -0.10 0.00 0.00 175.22 175.51 1nwb s THR 97 N 1.62 -0.00 0.01 0.64 2.01 0.16 -4.71 115.64 115.36 1nwb s THR 97 Ca 0.01 0.01 0.04 0.00 0.31 0.00 0.00 61.69 62.06 1nwb s THR 97 Cb -0.18 -0.22 -0.01 0.00 0.01 0.00 0.00 72.50 72.10 1nwb s THR 97 CO -0.13 0.00 -0.11 -0.63 -0.69 0.00 0.00 174.62 173.06 1nwb s ILE 98 N 0.13 0.90 -0.10 1.82 1.09 -1.26 0.15 121.20 123.93 1nwb s ILE 98 Ca -0.00 -0.69 0.01 0.00 -1.10 0.00 0.00 60.65 58.86 1nwb s ILE 98 Cb -0.02 -0.79 0.02 0.00 -1.06 0.00 0.00 42.46 40.61 1nwb s ILE 98 CO -0.00 0.10 -0.13 0.00 -0.10 0.00 0.00 174.94 174.81 1nwb s ARG 99 N -0.68 1.94 -0.10 2.79 1.04 -1.26 -4.96 118.95 117.72 1nwb s ARG 99 Ca 0.02 -0.45 -0.07 0.00 -1.04 0.00 0.00 55.73 54.18 1nwb s ARG 99 Cb -0.06 -1.71 -0.04 0.00 -2.04 0.00 0.00 34.95 31.10 1nwb s ARG 99 CO 0.00 -0.10 0.16 0.54 -0.04 0.00 0.00 175.30 175.87 1nwb s ASN 100 N 1.11 6.42 0.00 -2.89 2.20 -1.26 -4.52 114.94 115.99 1nwb s ASN 100 Ca -0.05 0.49 0.24 0.00 -0.94 0.00 0.00 52.86 52.60 1nwb s ASN 100 Cb -0.14 -2.08 1.43 0.00 -2.00 0.00 0.00 41.25 38.46 1nwb s ASN 100 CO -0.02 0.39 1.80 -0.81 -2.94 0.00 0.00 177.10 175.51