#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1nwb s GLN 2 N 0.00 1.84 0.05 3.17 0.74 -1.26 -5.13 119.66 119.06 1nwb s GLN 2 Ca 0.00 -1.47 -0.31 0.00 0.05 0.00 0.00 55.36 53.63 1nwb s GLN 2 Cb 0.00 0.50 -0.06 0.00 1.10 0.00 0.00 33.01 34.55 1nwb s GLN 2 CO 0.00 -0.79 1.28 -1.21 -0.55 0.00 0.00 175.29 174.02 1nwb s GLU 3 N -3.30 4.37 -0.99 1.67 2.02 -1.26 -4.95 118.70 116.27 1nwb s GLU 3 Ca 0.24 1.86 -0.18 0.00 0.02 0.00 0.00 54.97 56.90 1nwb s GLU 3 Cb -0.02 -3.39 0.13 0.00 0.10 0.00 0.00 34.13 30.95 1nwb s GLU 3 CO 0.14 -0.38 1.20 -1.14 0.02 0.00 0.00 175.26 175.10 1nwb s GLN 4 N 1.45 3.69 -0.85 1.61 2.00 -1.26 -4.94 119.66 121.36 1nwb s GLN 4 Ca 0.61 -1.87 -0.24 0.00 -2.00 0.00 0.00 55.36 51.86 1nwb s GLN 4 Cb -0.31 -4.97 -0.18 0.00 0.80 0.00 0.00 33.01 28.35 1nwb s GLN 4 CO 0.28 -1.80 2.28 0.00 -0.50 0.00 0.00 175.29 175.54 1nwb n ALA 5 N 6.54 0.37 -2.19 1.58 0.00 -1.26 -4.73 120.51 120.82 1nwb n ALA 5 Ca 0.27 -1.53 -0.37 0.00 0.00 0.00 0.00 53.44 51.81 1nwb n ALA 5 Cb 0.48 -3.13 0.03 0.00 0.00 0.00 0.00 19.45 16.83 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 8.21 3.36 -3.91 0.00 0.00 -1.26 -4.90 117.38 118.87 1nwb n GLN 6 Ca 0.46 -3.96 -0.33 0.00 0.00 0.00 0.00 57.00 53.17 1nwb n GLN 6 Cb 0.42 -2.30 -0.13 0.00 0.00 0.00 0.00 30.24 28.22 1nwb n GLN 6 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 177.06 175.92 1nwb s GLN 7 N -4.00 1.78 0.25 2.61 0.74 -1.26 -2.00 119.66 117.78 1nwb s GLN 7 Ca 0.49 -1.99 0.07 0.00 0.05 0.00 0.00 55.36 53.98 1nwb s GLN 7 Cb 0.38 -3.38 -0.04 0.00 1.10 0.00 0.00 33.01 31.08 1nwb s GLN 7 CO -0.32 -1.02 0.19 -0.06 -0.55 0.00 0.00 175.29 173.54 1nwb s PHE 8 N 0.78 3.10 -0.40 1.67 0.08 -1.26 -5.07 117.98 116.88 1nwb s PHE 8 Ca 0.11 -0.11 -0.28 0.00 0.12 0.00 0.00 56.93 56.77 1nwb s PHE 8 Cb -0.21 -1.39 0.02 0.00 -0.57 0.00 0.00 43.02 40.87 1nwb s PHE 8 CO -0.06 0.52 1.06 0.42 -0.10 0.00 0.00 175.22 177.07 1nwb s ILE 9 N -2.14 4.40 -0.27 0.64 -1.09 -1.26 -4.98 121.20 116.51 1nwb s ILE 9 Ca 0.33 1.36 -0.15 0.00 -2.23 0.00 0.00 60.65 59.96 1nwb s ILE 9 Cb -0.08 -4.48 0.08 0.00 -1.58 0.00 0.00 42.46 36.40 1nwb s ILE 9 CO 0.25 -0.72 0.66 0.12 -1.23 0.00 0.00 174.94 174.01 1nwb s PHE 10 N 3.94 -1.02 -0.06 3.97 5.36 -1.26 -3.72 117.98 125.20 1nwb s PHE 10 Ca 0.44 2.05 0.00 0.00 -0.96 0.00 0.00 56.93 58.46 1nwb s PHE 10 Cb -0.10 0.60 0.02 0.00 -0.34 0.00 0.00 43.02 43.20 1nwb s PHE 10 CO 0.23 -0.51 -0.03 0.15 -1.46 0.00 0.00 175.22 173.60 1nwb s LYS 11 N 1.61 0.78 0.07 10.12 1.02 -1.24 -5.09 119.74 127.01 1nwb s LYS 11 Ca -0.10 -0.04 0.03 0.00 0.02 0.00 0.00 55.97 55.88 1nwb s LYS 11 Cb -0.05 -0.91 -0.04 0.00 -0.52 0.00 0.00 37.83 36.31 1nwb s LYS 11 CO -0.19 -0.16 0.08 0.54 -0.92 0.00 0.00 175.35 174.69 1nwb s VAL 12 N 1.28 4.55 0.45 3.17 0.11 -1.26 -3.19 120.40 125.52 1nwb s VAL 12 Ca -0.05 -0.72 -0.25 0.00 -2.93 0.00 0.00 61.98 58.03 1nwb s VAL 12 Cb -0.14 -3.17 -0.08 0.00 -1.53 0.00 0.00 36.38 31.46 1nwb s VAL 12 CO -0.02 0.16 1.33 0.42 -3.33 0.00 0.00 175.10 173.66 1nwb s THR 13 N -1.36 2.41 0.46 5.04 -4.23 -1.08 -4.84 115.64 112.04 1nwb s THR 13 Ca 0.28 0.35 0.24 0.00 -1.18 0.00 0.00 61.69 61.38 1nwb s THR 13 Cb -0.12 -3.19 0.43 0.00 1.34 0.00 0.00 72.50 70.96 1nwb s THR 13 CO 0.21 0.03 1.84 0.44 -0.54 0.00 0.00 174.62 176.60 1nwb h ASP 14 N 2.25 0.25 -0.43 3.99 5.19 -1.98 0.57 116.42 126.27 1nwb h ASP 14 Ca -0.50 0.04 -0.05 0.00 -0.62 0.00 0.00 57.03 55.90 1nwb h ASP 14 Cb 1.26 -0.01 -0.02 0.00 0.18 0.00 0.00 39.33 40.75 1nwb h ASP 14 CO 0.61 0.08 0.09 0.50 -3.12 0.00 0.00 179.24 177.39 1nwb h LYS 15 N 0.24 0.69 -0.61 3.56 1.63 -1.89 1.17 116.57 121.37 1nwb h LYS 15 Ca 0.50 -0.18 0.08 0.00 -0.85 0.00 0.00 60.65 60.21 1nwb h LYS 15 Cb 1.55 -0.09 -0.07 0.00 -0.60 0.00 0.00 32.23 33.02 1nwb h LYS 15 CO -0.14 0.72 0.26 0.00 -3.45 0.00 0.00 179.45 176.84 1nwb h ALA 16 N 0.95 0.80 -0.01 5.00 0.00 -0.06 1.49 119.26 127.42 1nwb h ALA 16 Ca 0.13 0.06 -0.02 0.00 0.00 0.00 0.00 54.91 55.08 1nwb h ALA 16 Cb 0.35 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.14 1nwb h ALA 16 CO 0.00 -0.14 -0.08 0.28 0.00 0.00 0.00 179.25 179.31 1nwb h VAL 17 N 0.47 1.52 -0.03 0.00 2.07 -1.06 -3.04 116.25 116.18 1nwb h VAL 17 Ca 0.30 -1.66 0.01 0.00 0.82 0.00 0.00 66.70 66.17 1nwb h VAL 17 Cb 0.32 2.58 -0.00 0.00 -1.52 0.00 0.00 31.29 32.67 1nwb h VAL 17 CO -0.26 0.44 0.05 -0.08 0.02 0.00 0.00 177.57 177.74 1nwb h GLU 18 N -0.56 0.00 0.00 1.57 4.22 0.19 -1.28 114.58 118.72 1nwb h GLU 18 Ca -0.01 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.43 1nwb h GLU 18 Cb 0.77 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.02 1nwb h GLU 18 CO 0.02 0.00 0.00 -1.91 -2.18 0.00 0.00 179.01 174.94 1nwb n GLU 19 N -3.52 0.00 0.09 1.92 4.07 0.50 -3.24 120.64 120.47 1nwb n GLU 19 Ca -0.02 0.18 0.19 0.00 -0.06 0.00 0.00 57.16 57.45 1nwb n GLU 19 Cb 0.14 -0.97 0.59 0.00 -0.06 0.00 0.00 31.44 31.14 1nwb n GLU 19 CO 0.00 0.00 0.00 0.82 -0.06 0.00 0.00 177.13 177.89 1nwb h ILE 20 N 0.00 0.15 -0.96 6.31 5.03 -1.48 0.73 117.51 127.29 1nwb h ILE 20 Ca 0.00 0.00 0.15 0.00 -0.12 0.00 0.00 64.86 64.89 1nwb h ILE 20 Cb 0.00 0.40 -0.08 0.00 -3.03 0.00 0.00 36.82 34.11 1nwb h ILE 20 CO 0.00 0.00 0.61 0.11 -0.68 0.00 0.00 178.15 178.19 1nwb h LYS 21 N 0.00 0.78 -0.02 2.37 1.57 -1.20 1.94 116.57 122.01 1nwb h LYS 21 Ca 0.21 -0.05 -0.19 0.00 -1.87 0.00 0.00 60.65 58.75 1nwb h LYS 21 Cb 1.60 -0.18 0.01 0.00 0.08 0.00 0.00 32.23 33.75 1nwb h LYS 21 CO -0.00 0.52 -0.74 0.87 -0.57 0.00 0.00 179.45 179.53 1nwb h LYS 22 N 0.81 0.53 -0.53 3.15 1.57 0.46 -0.45 116.57 122.12 1nwb h LYS 22 Ca 0.50 -0.55 -0.05 0.00 -1.87 0.00 0.00 60.65 58.68 1nwb h LYS 22 Cb 0.71 0.15 -0.02 0.00 0.08 0.00 0.00 32.23 33.14 1nwb h LYS 22 CO -0.27 1.18 0.12 0.28 -0.57 0.00 0.00 179.45 180.19 1nwb h VAL 23 N 0.10 1.22 -0.25 0.50 2.07 -0.97 0.29 116.25 119.21 1nwb h VAL 23 Ca -0.09 -0.81 -0.19 0.00 0.82 0.00 0.00 66.70 66.43 1nwb h VAL 23 Cb 1.42 0.69 0.00 0.00 -1.52 0.00 0.00 31.29 31.89 1nwb h VAL 23 CO 0.15 0.30 -0.60 0.00 0.02 0.00 0.00 177.57 177.44 1nwb h ALA 24 N 1.35 0.45 -0.39 1.67 0.00 0.30 -2.86 119.26 119.78 1nwb h ALA 24 Ca 0.17 -0.53 -0.09 0.00 0.00 0.00 0.00 54.91 54.45 1nwb h ALA 24 Cb 0.30 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 1nwb h ALA 24 CO -0.00 0.68 -0.14 0.37 0.00 0.00 0.00 179.25 180.16 1nwb h GLN 25 N 0.63 0.71 0.00 0.00 4.15 -0.52 0.16 115.11 120.24 1nwb h GLN 25 Ca -0.00 -0.24 0.00 0.00 0.77 0.00 0.00 58.65 59.18 1nwb h GLN 25 Cb 1.21 -0.06 0.00 0.00 0.21 0.00 0.00 27.48 28.84 1nwb h GLN 25 CO 0.13 0.82 0.00 -1.91 -1.93 0.00 0.00 178.83 175.94 1nwb n GLU 26 N -4.16 0.11 -0.17 1.69 0.00 0.97 -1.40 120.64 117.68 1nwb n GLU 26 Ca 0.01 0.17 0.05 0.00 0.00 0.00 0.00 57.16 57.39 1nwb n GLU 26 Cb 0.37 -1.50 0.14 0.00 0.00 0.00 0.00 31.44 30.45 1nwb n GLU 26 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.13 177.22 1nwb n ASN 27 N -1.40 2.87 -2.94 4.31 3.02 -0.58 -4.95 115.26 115.59 1nwb n ASN 27 Ca 0.06 -2.10 -0.20 0.00 -0.03 0.00 0.00 54.58 52.31 1nwb n ASN 27 Cb 0.17 -0.23 0.01 0.00 -0.61 0.00 0.00 39.78 39.12 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 0.27 -4.86 -4.91 6.41 5.15 -0.50 -4.95 115.26 111.87 1nwb n ASN 28 Ca 0.11 -0.19 -0.32 0.00 -0.60 0.00 0.00 54.58 53.58 1nwb n ASN 28 Cb 0.44 -4.00 -0.04 0.00 -0.53 0.00 0.00 39.78 35.65 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 -2.96 5.39 0.00 -1.44 1.01 0.45 -4.99 121.20 118.66 1nwb s ILE 29 Ca 0.24 -0.25 0.00 0.00 0.00 0.00 0.00 60.65 60.63 1nwb s ILE 29 Cb -0.11 -3.59 0.00 0.00 0.01 0.00 0.00 42.46 38.76 1nwb s ILE 29 CO 0.29 0.22 0.67 -0.62 0.00 0.00 0.00 174.94 175.49 1nwb n GLU 30 N 0.57 1.16 -2.95 2.79 1.02 -1.26 -4.29 120.64 117.68 1nwb n GLU 30 Ca -0.07 -0.89 -0.15 0.00 -0.02 0.00 0.00 57.16 56.03 1nwb n GLU 30 Cb 0.52 -0.80 0.01 0.00 -0.02 0.00 0.00 31.44 31.14 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 -0.22 -1.32 -4.77 1.62 0.23 -1.26 -4.85 115.26 104.69 1nwb n ASN 31 Ca 0.00 -3.14 -0.39 0.00 -0.53 0.00 0.00 54.58 50.52 1nwb n ASN 31 Cb 0.28 0.73 -0.04 0.00 -2.08 0.00 0.00 39.78 38.67 1nwb n ASN 31 CO 0.00 0.00 0.00 -2.16 -0.93 0.00 0.00 177.26 174.17 1nwb s PRO 32 N -0.41 4.48 -0.37 -0.53 0.04 -1.26 -4.90 135.00 132.05 1nwb s PRO 32 Ca 0.32 1.68 0.02 0.00 0.04 0.00 0.00 61.00 63.07 1nwb s PRO 32 Cb 0.24 -2.96 0.11 0.00 0.04 0.00 0.00 34.50 31.93 1nwb s PRO 32 CO -0.15 0.10 0.12 0.42 0.04 0.00 0.00 177.00 177.54 1nwb s ILE 33 N -1.34 1.80 -0.12 0.56 1.01 -1.13 -1.77 121.20 120.21 1nwb s ILE 33 Ca 0.49 -2.25 -0.18 0.00 0.00 0.00 0.00 60.65 58.71 1nwb s ILE 33 Cb -0.28 -2.32 -0.04 0.00 0.01 0.00 0.00 42.46 39.83 1nwb s ILE 33 CO 0.36 -0.69 0.49 -0.76 0.00 0.00 0.00 174.94 174.34 1nwb s LEU 34 N 0.85 4.27 -0.12 2.97 2.01 -0.94 0.13 118.68 127.86 1nwb s LEU 34 Ca 0.12 0.83 -0.02 0.00 0.01 0.00 0.00 54.13 55.07 1nwb s LEU 34 Cb -0.20 -2.71 -0.03 0.00 0.01 0.00 0.00 46.19 43.25 1nwb s LEU 34 CO -0.11 -0.02 -0.04 -0.60 1.01 0.00 0.00 176.35 176.60 1nwb s ARG 35 N 0.69 3.36 -0.48 1.70 3.52 -1.20 -1.67 118.95 124.87 1nwb s ARG 35 Ca 0.26 -0.51 -0.23 0.00 -0.13 0.00 0.00 55.73 55.13 1nwb s ARG 35 Cb -0.15 -2.82 0.03 0.00 -1.56 0.00 0.00 34.95 30.45 1nwb s ARG 35 CO 0.11 0.41 0.80 0.42 -0.81 0.00 0.00 175.30 176.23 1nwb s ILE 36 N -0.10 4.62 0.21 4.11 1.09 -1.14 -4.43 121.20 125.55 1nwb s ILE 36 Ca 0.02 0.30 0.10 0.00 -1.10 0.00 0.00 60.65 59.97 1nwb s ILE 36 Cb -0.13 -4.36 -0.05 0.00 -1.06 0.00 0.00 42.46 36.86 1nwb s ILE 36 CO 0.02 -0.81 -0.20 -0.60 -0.10 0.00 0.00 174.94 173.26 1nwb s ARG 37 N 3.36 1.45 0.09 2.79 3.52 -1.26 -3.68 118.95 125.22 1nwb s ARG 37 Ca 0.28 -1.55 -0.29 0.00 -0.13 0.00 0.00 55.73 54.04 1nwb s ARG 37 Cb -0.13 -1.56 -0.06 0.00 -1.56 0.00 0.00 34.95 31.65 1nwb s ARG 37 CO 0.21 0.31 0.93 0.08 -0.81 0.00 0.00 175.30 176.02 1nwb s VAL 38 N -2.17 4.57 -0.55 7.11 1.01 -1.26 -3.95 120.40 125.17 1nwb s VAL 38 Ca 0.22 1.99 0.04 0.00 0.00 0.00 0.00 61.98 64.22 1nwb s VAL 38 Cb -0.06 -4.28 0.15 0.00 0.00 0.00 0.00 36.38 32.19 1nwb s VAL 38 CO 0.10 0.31 0.34 -0.69 0.00 0.00 0.00 175.10 175.16 1nwb s VAL 39 N 0.06 2.10 -2.00 2.92 1.01 -1.23 -4.91 120.40 118.36 1nwb s VAL 39 Ca 0.46 -3.35 0.22 0.00 0.00 0.00 0.00 61.98 59.30 1nwb s VAL 39 Cb -0.23 -2.43 0.61 0.00 0.00 0.00 0.00 36.38 34.34 1nwb s VAL 39 CO 0.28 -0.94 1.69 -0.81 0.00 0.00 0.00 175.10 175.32 1nwb n PRO 40 N 2.82 0.75 -2.65 2.72 -0.04 -1.26 -3.31 135.00 134.04 1nwb n PRO 40 Ca 0.14 0.00 -0.42 0.00 -0.04 0.00 0.00 63.50 63.18 1nwb n PRO 40 Cb 0.35 -1.45 0.01 0.00 -0.04 0.00 0.00 33.50 32.38 1nwb n PRO 40 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1nwb n GLY 41 N 0.48 5.63 2.68 0.55 0.00 -1.26 -4.85 105.19 108.42 1nwb n GLY 41 Ca 0.16 -2.50 -0.29 0.00 0.00 0.00 0.00 46.02 43.39 1nwb n GLY 41 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1nwb s GLY 42 N -1.11 1.65 0.55 -0.02 0.00 -1.26 -4.94 107.32 102.19 1nwb s GLY 42 Ca 0.38 -2.60 0.28 0.00 0.00 0.00 0.00 44.72 42.78 1nwb s GLY 42 CO -0.04 1.61 1.95 0.00 0.00 0.00 0.00 173.10 176.61 1nwb n SER 44 N -4.18 1.16 0.00 0.00 7.64 -1.26 -5.01 113.62 111.97 1nwb n SER 44 Ca 0.12 0.37 0.00 0.00 1.01 0.00 0.00 58.87 60.37 1nwb n SER 44 Cb 0.72 -0.25 0.00 0.00 -1.01 0.00 0.00 64.21 63.67 1nwb n SER 44 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1nwb n GLY 45 N 1.65 2.63 3.58 0.23 0.00 0.13 -5.12 105.19 108.29 1nwb n GLY 45 Ca -0.20 -0.02 -0.43 0.00 0.00 0.00 0.00 46.02 45.37 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 -0.77 2.96 0.13 1.61 -0.12 -1.25 -4.29 117.98 116.25 1nwb s PHE 46 Ca 0.00 0.52 0.01 0.00 -0.05 0.00 0.00 56.93 57.41 1nwb s PHE 46 Cb 0.00 -3.91 -0.04 0.00 -0.63 0.00 0.00 43.02 38.43 1nwb s PHE 46 CO 0.00 -1.03 -0.01 -0.65 -0.05 0.00 0.00 175.22 173.47 1nwb s GLN 47 N 3.72 0.93 -0.57 1.99 -1.52 -1.21 -4.92 119.66 118.09 1nwb s GLN 47 Ca 0.38 -1.42 -0.25 0.00 -1.95 0.00 0.00 55.36 52.12 1nwb s GLN 47 Cb -0.10 -0.09 0.04 0.00 -0.22 0.00 0.00 33.01 32.63 1nwb s GLN 47 CO 0.25 -0.12 1.01 0.71 -0.25 0.00 0.00 175.29 176.89 1nwb s TYR 48 N -3.75 2.72 0.58 0.91 1.51 -1.26 -3.48 117.35 114.58 1nwb s TYR 48 Ca 0.18 0.04 -0.11 0.00 -1.01 0.00 0.00 57.07 56.17 1nwb s TYR 48 Cb 0.06 -4.21 -0.05 0.00 -0.11 0.00 0.00 41.96 37.66 1nwb s TYR 48 CO -0.01 -1.46 0.98 0.00 -1.11 0.00 0.00 175.55 173.96 1nwb s ALA 49 N 4.25 3.14 0.63 3.71 0.00 -1.25 -4.87 121.76 127.37 1nwb s ALA 49 Ca 0.33 -0.11 0.02 0.00 0.00 0.00 0.00 51.96 52.20 1nwb s ALA 49 Cb -0.12 -3.01 0.09 0.00 0.00 0.00 0.00 23.12 20.08 1nwb s ALA 49 CO 0.20 -0.56 0.87 -1.64 0.00 0.00 0.00 175.76 174.63 1nwb s MET 50 N -4.93 2.09 0.00 0.00 -1.94 -1.26 -4.23 119.30 109.03 1nwb s MET 50 Ca 0.54 -1.13 0.00 0.00 -1.71 0.00 0.00 55.69 53.39 1nwb s MET 50 Cb -0.11 -2.46 0.00 0.00 2.01 0.00 0.00 34.83 34.27 1nwb s MET 50 CO 0.49 -1.07 0.00 0.41 -0.01 0.00 0.00 175.02 174.84 1nwb n GLY 51 N -2.53 0.13 3.69 -0.03 0.00 -1.26 -4.96 105.19 100.23 1nwb n GLY 51 Ca 0.13 0.72 -0.42 0.00 0.00 0.00 0.00 46.02 46.45 1nwb n GLY 51 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1nwb s PHE 52 N 0.00 2.73 0.45 1.61 -0.12 -1.26 -3.24 117.98 118.15 1nwb s PHE 52 Ca 0.00 0.67 0.03 0.00 -0.05 0.00 0.00 56.93 57.58 1nwb s PHE 52 Cb 0.00 -3.75 -0.04 0.00 -0.63 0.00 0.00 43.02 38.60 1nwb s PHE 52 CO 0.00 -2.87 0.03 -0.51 -0.05 0.00 0.00 175.22 171.82 1nwb s ASP 53 N 2.03 3.74 -0.42 1.98 1.11 0.35 -4.84 116.67 120.63 1nwb s ASP 53 Ca 0.67 -1.56 0.09 0.00 0.18 0.00 0.00 52.55 51.93 1nwb s ASP 53 Cb -0.34 0.22 0.30 0.00 1.07 0.00 0.00 42.92 44.17 1nwb s ASP 53 CO 0.28 -0.73 0.80 -0.90 1.18 0.00 0.00 175.17 175.80 1nwb n ASP 54 N -1.14 -0.72 -3.62 0.27 5.68 -1.26 -2.85 116.55 112.90 1nwb n ASP 54 Ca -0.12 -3.15 -0.05 0.00 -0.50 0.00 0.00 54.79 50.98 1nwb n ASP 54 Cb 0.67 0.40 -0.05 0.00 -1.14 0.00 0.00 41.12 41.00 1nwb n ASP 54 CO 0.00 0.00 0.00 0.28 -1.33 0.00 0.00 177.20 176.15 1nwb s THR 55 N -0.95 0.00 0.24 2.12 -1.32 -1.26 -5.16 115.64 109.32 1nwb s THR 55 Ca 0.33 0.00 -0.01 0.00 -1.21 0.00 0.00 61.69 60.80 1nwb s THR 55 Cb 0.27 -1.00 -0.04 0.00 -1.51 0.00 0.00 72.50 70.22 1nwb s THR 55 CO -0.11 0.00 0.44 -0.69 -2.21 0.00 0.00 174.62 172.05 1nwb s VAL 56 N -0.96 5.16 0.42 5.08 1.01 -1.26 -5.11 120.40 124.74 1nwb s VAL 56 Ca 0.05 -0.36 0.08 0.00 0.00 0.00 0.00 61.98 61.75 1nwb s VAL 56 Cb -0.01 -3.76 -0.03 0.00 0.00 0.00 0.00 36.38 32.58 1nwb s VAL 56 CO -0.05 -0.27 0.33 -1.61 0.00 0.00 0.00 175.10 173.50 1nwb s GLU 57 N -3.57 2.45 -0.15 2.72 0.41 -1.26 -5.00 118.70 114.31 1nwb s GLU 57 Ca 0.39 -1.62 -0.00 0.00 -0.41 0.00 0.00 54.97 53.33 1nwb s GLU 57 Cb -0.11 -2.28 0.11 0.00 -1.78 0.00 0.00 34.13 30.08 1nwb s GLU 57 CO 0.30 -0.19 1.92 -1.91 -0.49 0.00 0.00 175.26 174.90 1nwb n GLU 58 N -1.48 1.39 0.00 1.61 2.13 -1.26 -4.06 120.64 118.96 1nwb n GLU 58 Ca 0.02 -0.77 0.00 0.00 0.66 0.00 0.00 57.16 57.08 1nwb n GLU 58 Cb 0.62 -1.30 0.00 0.00 0.27 0.00 0.00 31.44 31.03 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 0.84 -0.73 3.40 8.31 0.00 -1.26 -5.16 105.19 110.58 1nwb n GLY 59 Ca 0.15 0.06 -0.32 0.00 0.00 0.00 0.00 46.02 45.90 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 3.69 -0.01 1.61 2.15 -1.26 -4.50 116.67 118.36 1nwb s ASP 60 Ca 0.00 -0.32 -0.30 0.00 0.43 0.00 0.00 52.55 52.36 1nwb s ASP 60 Cb 0.00 -0.87 -0.07 0.00 -0.30 0.00 0.00 42.92 41.68 1nwb s ASP 60 CO 0.00 0.30 1.72 -2.28 -0.17 0.00 0.00 175.17 174.74 1nwb s HIS 61 N -0.46 1.93 -0.53 -5.34 5.65 -1.19 -4.84 115.29 110.52 1nwb s HIS 61 Ca 0.05 0.08 -0.18 0.00 0.25 0.00 0.00 55.06 55.26 1nwb s HIS 61 Cb -0.12 -4.00 0.08 0.00 -1.18 0.00 0.00 32.58 27.36 1nwb s HIS 61 CO 0.02 -4.22 0.61 0.08 -0.65 0.00 0.00 174.74 170.58 1nwb s VAL 62 N 3.80 4.92 -0.26 0.89 1.01 -0.85 -3.80 120.40 126.12 1nwb s VAL 62 Ca 0.77 -0.75 0.01 0.00 0.00 0.00 0.00 61.98 62.01 1nwb s VAL 62 Cb -0.37 -4.33 0.05 0.00 0.00 0.00 0.00 36.38 31.73 1nwb s VAL 62 CO 0.33 -0.87 -0.09 0.12 0.00 0.00 0.00 175.10 174.58 1nwb s PHE 63 N 2.48 3.18 -0.12 5.22 2.19 -1.11 -4.86 117.98 124.95 1nwb s PHE 63 Ca 0.12 -2.05 -0.29 0.00 0.33 0.00 0.00 56.93 55.04 1nwb s PHE 63 Cb -0.22 -1.98 -0.01 0.00 -1.31 0.00 0.00 43.02 39.50 1nwb s PHE 63 CO 0.09 -0.84 1.06 -1.21 1.83 0.00 0.00 175.22 176.16 1nwb s GLU 64 N 1.18 4.37 0.00 10.12 2.02 -1.26 -2.34 118.70 132.79 1nwb s GLU 64 Ca -0.05 1.45 0.00 0.00 0.02 0.00 0.00 54.97 56.39 1nwb s GLU 64 Cb -0.19 -3.57 0.00 0.00 0.10 0.00 0.00 34.13 30.47 1nwb s GLU 64 CO -0.05 -0.41 0.00 0.66 0.02 0.00 0.00 175.26 175.48 1nwb n TYR 65 N 5.35 -0.71 -0.94 1.61 4.02 0.97 -4.96 117.16 122.50 1nwb n TYR 65 Ca 0.10 0.00 -0.44 0.00 -0.01 0.00 0.00 57.90 57.55 1nwb n TYR 65 Cb 0.48 0.00 -0.08 0.00 -0.02 0.00 0.00 39.34 39.72 1nwb n TYR 65 CO 0.00 0.00 0.00 -3.47 -1.01 0.00 0.00 176.86 172.38 1nwb n ASP 66 N -1.04 2.05 0.00 7.72 -0.08 -1.26 -3.61 116.55 120.33 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 4.67 3.14 4.00 0.27 0.00 -1.26 -4.99 105.19 111.01 1nwb n GLY 67 Ca 0.49 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 46.31 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 -1.58 2.74 0.03 1.61 1.01 -1.24 -4.67 120.40 118.30 1nwb s VAL 68 Ca 0.00 -0.84 0.01 0.00 0.00 0.00 0.00 61.98 61.15 1nwb s VAL 68 Cb 0.00 -2.89 -0.02 0.00 0.00 0.00 0.00 36.38 33.47 1nwb s VAL 68 CO 0.00 0.00 -0.05 -0.75 0.00 0.00 0.00 175.10 174.30 1nwb s LYS 69 N -4.59 0.43 0.09 2.72 2.20 -0.73 -0.02 119.74 119.84 1nwb s LYS 69 Ca 0.57 -0.70 0.05 0.00 -0.36 0.00 0.00 55.97 55.53 1nwb s LYS 69 Cb -0.09 -0.10 -0.03 0.00 -1.51 0.00 0.00 37.83 36.10 1nwb s LYS 69 CO 0.36 0.00 -0.13 0.08 -0.36 0.00 0.00 175.35 175.31 1nwb s VAL 70 N -1.48 1.06 -0.19 4.02 1.01 -0.99 -2.20 120.40 121.63 1nwb s VAL 70 Ca -0.12 -1.46 -0.04 0.00 0.00 0.00 0.00 61.98 60.36 1nwb s VAL 70 Cb -0.10 -1.20 0.08 0.00 0.00 0.00 0.00 36.38 35.17 1nwb s VAL 70 CO -0.00 -0.37 0.20 0.68 0.00 0.00 0.00 175.10 175.61 1nwb s VAL 71 N -1.77 -0.29 0.34 2.92 -7.23 -0.67 -2.76 120.40 110.94 1nwb s VAL 71 Ca 0.02 -0.08 -0.01 0.00 -1.81 0.00 0.00 61.98 60.09 1nwb s VAL 71 Cb -0.07 -0.63 -0.04 0.00 0.56 0.00 0.00 36.38 36.20 1nwb s VAL 71 CO 0.02 -0.18 0.56 -0.63 -0.31 0.00 0.00 175.10 174.56 1nwb s ILE 72 N 2.30 5.07 0.47 -0.62 1.01 -1.25 -2.89 121.20 125.30 1nwb s ILE 72 Ca 0.06 -0.29 -0.05 0.00 0.00 0.00 0.00 60.65 60.37 1nwb s ILE 72 Cb -0.15 -3.83 -0.04 0.00 0.01 0.00 0.00 42.46 38.45 1nwb s ILE 72 CO -0.11 -0.52 0.78 -1.81 0.00 0.00 0.00 174.94 173.28 1nwb s ASP 73 N -3.82 6.29 0.41 3.58 1.11 -1.24 -3.18 116.67 119.81 1nwb s ASP 73 Ca 0.41 0.93 0.22 0.00 0.18 0.00 0.00 52.55 54.30 1nwb s ASP 73 Cb -0.10 -2.25 0.63 0.00 1.07 0.00 0.00 42.92 42.27 1nwb s ASP 73 CO 0.35 -0.55 1.70 1.55 1.18 0.00 0.00 175.17 179.40 1nwb h PRO 74 N 0.34 0.00 0.00 8.23 0.13 -1.96 -1.27 132.00 137.46 1nwb h PRO 74 Ca -0.47 0.00 -0.10 0.00 -0.87 0.00 0.00 66.00 64.56 1nwb h PRO 74 Cb 1.20 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.32 1nwb h PRO 74 CO 0.62 0.25 -1.14 0.74 -0.23 0.00 0.00 178.00 178.23 1nwb h PHE 75 N 0.00 0.00 0.00 1.56 -1.00 -1.97 -3.32 116.94 112.22 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 0.94 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.50 1nwb h PHE 75 CO 0.00 0.35 -0.85 1.03 -1.61 0.00 0.00 178.31 177.23 1nwb h SER 76 N 0.00 0.00 -0.24 2.17 0.87 -1.86 -3.36 113.55 111.13 1nwb h SER 76 Ca -0.09 -0.08 0.04 0.00 -1.23 0.00 0.00 61.79 60.44 1nwb h SER 76 Cb 1.34 0.00 -0.04 0.00 -0.44 0.00 0.00 62.40 63.26 1nwb h SER 76 CO 0.03 0.04 -0.02 -0.03 -0.53 0.00 0.00 176.83 176.32 1nwb h MET 77 N 0.00 0.05 0.00 2.24 -1.53 -1.32 0.27 114.93 114.64 1nwb h MET 77 Ca 0.00 -0.00 0.00 0.00 -3.44 0.00 0.00 59.70 56.26 1nwb h MET 77 Cb 0.92 -0.01 0.00 0.00 -0.55 0.00 0.00 31.60 31.96 1nwb h MET 77 CO 0.00 0.03 0.00 -0.35 0.14 0.00 0.00 176.91 176.73 1nwb n PRO 78 N -5.17 0.75 -0.03 0.39 -0.04 -1.26 -1.05 135.00 128.60 1nwb n PRO 78 Ca -0.01 0.00 0.03 0.00 -0.04 0.00 0.00 63.50 63.47 1nwb n PRO 78 Cb 0.13 -1.43 -0.11 0.00 -0.04 0.00 0.00 33.50 32.05 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 -0.93 0.00 -2.63 0.54 4.19 0.30 -4.60 117.16 114.04 1nwb n TYR 79 Ca 0.15 0.00 -0.08 0.00 3.31 0.00 0.00 57.90 61.28 1nwb n TYR 79 Cb 0.07 -0.44 0.04 0.00 0.49 0.00 0.00 39.34 39.49 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 -2.17 1.49 -2.91 2.97 0.24 0.68 -5.09 118.33 113.55 1nwb n VAL 80 Ca -0.09 -3.33 -0.38 0.00 -2.04 0.00 0.00 64.34 58.50 1nwb n VAL 80 Cb 0.56 0.54 -0.06 0.00 -1.47 0.00 0.00 33.84 33.41 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 7.32 -1.30 -1.34 4.22 -0.22 -4.00 114.94 116.03 1nwb s ASN 81 Ca 0.33 1.69 -0.16 0.00 -2.14 0.00 0.00 52.86 52.58 1nwb s ASN 81 Cb 0.38 -2.52 0.01 0.00 1.28 0.00 0.00 41.25 40.40 1nwb s ASN 81 CO -0.02 0.06 0.52 0.61 -2.04 0.00 0.00 177.10 176.23 1nwb n GLY 82 N 0.97 -0.59 3.67 0.45 0.00 -1.24 -4.95 105.19 103.50 1nwb n GLY 82 Ca -0.02 0.29 -0.08 0.00 0.00 0.00 0.00 46.02 46.21 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 -3.78 -0.59 0.10 4.61 0.00 -1.26 -5.00 121.76 115.85 1nwb s ALA 83 Ca 0.27 -0.66 0.08 0.00 0.00 0.00 0.00 51.96 51.65 1nwb s ALA 83 Cb -0.12 0.99 -0.03 0.00 0.00 0.00 0.00 23.12 23.95 1nwb s ALA 83 CO 0.92 -0.91 -0.20 -1.83 0.00 0.00 0.00 175.76 173.74 1nwb s GLU 84 N -3.98 1.11 -0.37 0.00 -1.05 -1.26 -3.61 118.70 109.55 1nwb s GLU 84 Ca 0.18 -1.16 -0.08 0.00 -0.15 0.00 0.00 54.97 53.75 1nwb s GLU 84 Cb -0.02 -1.36 0.04 0.00 -0.44 0.00 0.00 34.13 32.36 1nwb s GLU 84 CO 0.08 0.31 0.17 -1.17 0.95 0.00 0.00 175.26 175.59 1nwb s LEU 85 N -1.94 4.62 -0.51 1.83 2.96 -1.19 -3.17 118.68 121.27 1nwb s LEU 85 Ca 0.06 -1.18 -0.19 0.00 -0.22 0.00 0.00 54.13 52.61 1nwb s LEU 85 Cb -0.10 -1.94 0.07 0.00 0.50 0.00 0.00 46.19 44.72 1nwb s LEU 85 CO 0.04 -0.39 0.60 -0.62 -1.32 0.00 0.00 176.35 174.66 1nwb s ASP 86 N 1.58 6.21 -0.27 3.68 -1.08 0.21 -2.64 116.67 124.35 1nwb s ASP 86 Ca 0.00 -1.04 -0.24 0.00 -0.52 0.00 0.00 52.55 50.75 1nwb s ASP 86 Cb -0.20 -2.28 -0.00 0.00 -1.46 0.00 0.00 42.92 38.98 1nwb s ASP 86 CO 0.04 -0.88 0.82 -0.47 0.52 0.00 0.00 175.17 175.20 1nwb s TYR 87 N 2.48 3.26 0.44 -5.34 5.04 -1.26 -1.00 117.35 120.97 1nwb s TYR 87 Ca 0.13 1.00 -0.22 0.00 -2.44 0.00 0.00 57.07 55.54 1nwb s TYR 87 Cb -0.21 -3.15 -0.09 0.00 0.35 0.00 0.00 41.96 38.87 1nwb s TYR 87 CO 0.10 -0.48 1.05 0.08 -1.34 0.00 0.00 175.55 174.96 1nwb s VAL 88 N 2.93 3.72 -0.18 3.14 1.01 -1.08 -4.30 120.40 125.64 1nwb s VAL 88 Ca 0.34 1.20 -0.00 0.00 0.00 0.00 0.00 61.98 63.52 1nwb s VAL 88 Cb -0.15 -3.57 0.04 0.00 0.00 0.00 0.00 36.38 32.71 1nwb s VAL 88 CO 0.10 -0.10 -0.05 -0.69 0.00 0.00 0.00 175.10 174.36 1nwb s VAL 89 N -1.79 1.16 0.00 2.92 1.01 -1.26 0.19 120.40 122.62 1nwb s VAL 89 Ca 0.62 -0.71 0.00 0.00 0.00 0.00 0.00 61.98 61.89 1nwb s VAL 89 Cb -0.20 -1.35 0.00 0.00 0.00 0.00 0.00 36.38 34.83 1nwb s VAL 89 CO 0.25 0.09 0.00 -0.67 0.00 0.00 0.00 175.10 174.77 1nwb n ASP 90 N 4.85 0.00 0.14 3.32 -0.08 -1.26 -4.93 116.55 118.59 1nwb n ASP 90 Ca -0.12 0.00 0.08 0.00 -1.51 0.00 0.00 54.79 53.25 1nwb n ASP 90 Cb 0.47 0.00 0.45 0.00 2.34 0.00 0.00 41.12 44.39 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 0.56 1.76 -0.67 7.35 -1.26 0.00 117.46 125.20 1nwb n PHE 91 Ca 0.00 0.30 0.06 0.00 -0.76 0.00 0.00 57.45 57.05 1nwb n PHE 91 Cb 0.00 -0.91 0.32 0.00 0.35 0.00 0.00 39.48 39.24 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 -2.10 1.20 -1.39 -4.13 2.81 -1.26 -4.85 117.12 107.40 1nwb n MET 92 Ca -0.01 -0.31 -0.14 0.00 -1.81 0.00 0.00 57.70 55.43 1nwb n MET 92 Cb 0.11 -1.22 -0.06 0.00 -0.71 0.00 0.00 33.22 31.34 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 0.79 1.32 0.00 3.03 0.00 0.10 -4.20 105.19 106.23 1nwb n GLY 93 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.12 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 -0.24 1.72 0.00 -0.02 0.00 -1.25 -4.91 105.19 100.49 1nwb n GLY 94 Ca -0.14 -0.61 0.00 0.00 0.00 0.00 0.00 46.02 45.27 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 -0.44 3.08 -0.02 0.00 0.50 -4.87 105.19 103.44 1nwb n GLY 95 Ca 0.00 -1.77 -0.22 0.00 0.00 0.00 0.00 46.02 44.03 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 -0.48 1.26 -0.24 1.61 0.08 -1.26 -2.63 117.98 116.32 1nwb s PHE 96 Ca 0.00 -0.28 -0.17 0.00 0.12 0.00 0.00 56.93 56.60 1nwb s PHE 96 Cb 0.00 -0.84 0.07 0.00 -0.57 0.00 0.00 43.02 41.68 1nwb s PHE 96 CO 0.00 -0.07 0.61 0.99 -0.10 0.00 0.00 175.22 176.65 1nwb s THR 97 N -0.13 -0.00 -0.14 0.64 2.01 -0.17 -4.75 115.64 113.10 1nwb s THR 97 Ca 0.01 0.02 -0.02 0.00 0.31 0.00 0.00 61.69 62.01 1nwb s THR 97 Cb -0.07 -0.87 -0.02 0.00 0.01 0.00 0.00 72.50 71.54 1nwb s THR 97 CO 0.00 0.01 -0.09 -0.63 -0.69 0.00 0.00 174.62 173.22 1nwb s ILE 98 N 1.05 3.44 -0.27 1.82 -1.09 -1.26 0.63 121.20 125.53 1nwb s ILE 98 Ca -0.06 -0.52 -0.06 0.00 -2.23 0.00 0.00 60.65 57.78 1nwb s ILE 98 Cb -0.05 -2.48 0.00 0.00 -1.58 0.00 0.00 42.46 38.35 1nwb s ILE 98 CO -0.10 0.51 0.05 -0.13 -1.23 0.00 0.00 174.94 174.04 1nwb s ARG 99 N 0.39 3.23 -0.19 2.79 0.52 -1.19 -4.92 118.95 119.57 1nwb s ARG 99 Ca -0.07 -0.76 0.01 0.00 -0.52 0.00 0.00 55.73 54.39 1nwb s ARG 99 Cb -0.15 -3.28 0.02 0.00 0.52 0.00 0.00 34.95 32.06 1nwb s ARG 99 CO 0.04 -0.35 -0.18 -0.80 0.02 0.00 0.00 175.30 174.03 1nwb s ASN 100 N 1.51 3.34 0.00 0.23 -0.87 -1.26 -4.01 114.94 113.88 1nwb s ASN 100 Ca 0.04 -0.70 0.24 0.00 -1.57 0.00 0.00 52.86 50.87 1nwb s ASN 100 Cb -0.16 -1.51 1.43 0.00 -0.02 0.00 0.00 41.25 40.99 1nwb s ASN 100 CO 0.01 -0.02 1.80 -0.81 -2.57 0.00 0.00 177.10 175.51