#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 -0.62 -4.06 0.03 -0.06 -1.26 -5.09 117.38 106.33 1nwb n GLN 2 Ca 0.00 0.95 -0.09 0.00 -2.00 0.00 0.00 57.00 55.86 1nwb n GLN 2 Cb 0.00 -3.16 -0.11 0.00 -4.06 0.00 0.00 30.24 22.91 1nwb n GLN 2 CO 0.00 0.00 0.00 -1.21 -0.20 0.00 0.00 177.06 175.65 1nwb s GLU 3 N -2.66 0.52 -0.38 3.69 0.41 -1.26 -5.13 118.70 113.89 1nwb s GLU 3 Ca 0.02 -0.93 -0.07 0.00 -0.41 0.00 0.00 54.97 53.59 1nwb s GLU 3 Cb -0.01 0.01 0.07 0.00 -1.78 0.00 0.00 34.13 32.42 1nwb s GLU 3 CO 0.30 -0.04 0.19 -0.65 -0.49 0.00 0.00 175.26 174.56 1nwb s GLN 4 N -2.55 2.54 -0.28 1.61 1.11 -1.26 -5.04 119.66 115.79 1nwb s GLN 4 Ca -0.04 -1.39 -0.32 0.00 0.01 0.00 0.00 55.36 53.62 1nwb s GLN 4 Cb -0.03 -3.62 -0.09 0.00 -1.01 0.00 0.00 33.01 28.26 1nwb s GLN 4 CO -0.04 -0.85 2.19 0.00 0.01 0.00 0.00 175.29 176.60 1nwb n ALA 5 N 4.83 1.36 -2.30 6.09 0.00 -1.26 -4.81 120.51 124.42 1nwb n ALA 5 Ca -0.10 -0.12 -0.20 0.00 0.00 0.00 0.00 53.44 53.02 1nwb n ALA 5 Cb 0.43 -2.70 0.02 0.00 0.00 0.00 0.00 19.45 17.21 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 8.34 3.10 -3.99 0.00 0.00 -1.26 -4.91 117.38 118.66 1nwb n GLN 6 Ca 0.36 -4.08 -0.31 0.00 0.00 0.00 0.00 57.00 52.96 1nwb n GLN 6 Cb 0.32 -2.09 -0.15 0.00 0.00 0.00 0.00 30.24 28.32 1nwb n GLN 6 CO 0.00 0.00 0.00 1.14 0.00 0.00 0.00 177.06 178.20 1nwb s GLN 7 N -3.58 1.65 0.27 2.61 -2.07 -1.26 -3.48 119.66 113.81 1nwb s GLN 7 Ca 0.45 -1.49 0.12 0.00 -1.82 0.00 0.00 55.36 52.62 1nwb s GLN 7 Cb 0.40 -2.89 -0.05 0.00 -1.09 0.00 0.00 33.01 29.38 1nwb s GLN 7 CO -0.03 -0.78 -0.20 -0.06 -1.32 0.00 0.00 175.29 172.91 1nwb s PHE 8 N 1.12 2.28 -0.31 9.60 0.40 -1.26 -5.10 117.98 124.70 1nwb s PHE 8 Ca 0.02 -0.34 -0.25 0.00 -0.60 0.00 0.00 56.93 55.77 1nwb s PHE 8 Cb -0.19 -0.99 0.00 0.00 0.51 0.00 0.00 43.02 42.35 1nwb s PHE 8 CO -0.08 0.70 0.85 0.42 0.70 0.00 0.00 175.22 177.81 1nwb s ILE 9 N -2.48 4.73 -0.26 0.64 -1.09 -1.26 -4.99 121.20 116.49 1nwb s ILE 9 Ca 0.29 1.30 -0.04 0.00 -2.23 0.00 0.00 60.65 59.98 1nwb s ILE 9 Cb -0.05 -4.21 0.14 0.00 -1.58 0.00 0.00 42.46 36.76 1nwb s ILE 9 CO 0.15 -0.31 0.47 0.12 -1.23 0.00 0.00 174.94 174.14 1nwb s PHE 10 N 3.12 -1.09 -0.28 3.97 5.36 -1.26 -2.32 117.98 125.48 1nwb s PHE 10 Ca 0.35 1.35 -0.08 0.00 -0.96 0.00 0.00 56.93 57.60 1nwb s PHE 10 Cb -0.14 0.30 -0.01 0.00 -0.34 0.00 0.00 43.02 42.83 1nwb s PHE 10 CO 0.13 -0.72 0.10 0.15 -1.46 0.00 0.00 175.22 173.42 1nwb s LYS 11 N 2.68 3.43 -0.07 10.12 -0.14 -1.24 -5.08 119.74 129.44 1nwb s LYS 11 Ca 0.11 -0.64 0.03 0.00 -1.36 0.00 0.00 55.97 54.11 1nwb s LYS 11 Cb -0.14 -3.41 -0.02 0.00 -1.68 0.00 0.00 37.83 32.58 1nwb s LYS 11 CO -0.17 -0.32 -0.17 0.54 -0.76 0.00 0.00 175.35 174.47 1nwb s VAL 12 N 1.59 2.77 1.23 3.17 0.11 -1.26 -3.08 120.40 124.92 1nwb s VAL 12 Ca 0.05 -0.81 -0.16 0.00 -2.93 0.00 0.00 61.98 58.13 1nwb s VAL 12 Cb -0.16 -2.08 0.29 0.00 -1.53 0.00 0.00 36.38 32.89 1nwb s VAL 12 CO 0.04 0.57 0.82 0.35 -3.33 0.00 0.00 175.10 173.55 1nwb n THR 13 N 2.77 0.00 0.13 5.04 -2.24 -1.22 -4.80 114.28 113.96 1nwb n THR 13 Ca -0.17 -0.39 0.00 0.00 -2.27 0.00 0.00 64.05 61.22 1nwb n THR 13 Cb 0.52 -0.93 0.11 0.00 -2.10 0.00 0.00 70.33 67.94 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 -2.81 0.00 -0.48 3.42 3.32 -1.97 -2.71 116.42 115.19 1nwb h ASP 14 Ca -0.58 0.00 -0.06 0.00 0.02 0.00 0.00 57.03 56.41 1nwb h ASP 14 Cb 1.33 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.86 1nwb h ASP 14 CO 0.44 0.62 0.06 0.50 -1.72 0.00 0.00 179.24 179.14 1nwb h LYS 15 N 0.00 0.81 0.02 3.56 3.64 -1.91 0.16 116.57 122.86 1nwb h LYS 15 Ca -0.01 -0.23 -0.00 0.00 -1.27 0.00 0.00 60.65 59.15 1nwb h LYS 15 Cb 1.27 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 33.00 1nwb h LYS 15 CO 0.08 0.82 -0.01 0.00 -2.27 0.00 0.00 179.45 178.07 1nwb h ALA 16 N 0.96 -0.03 -0.30 5.00 0.00 -1.69 0.37 119.26 123.57 1nwb h ALA 16 Ca 0.15 -0.11 0.05 0.00 0.00 0.00 0.00 54.91 54.99 1nwb h ALA 16 Cb 0.42 0.01 -0.05 0.00 0.00 0.00 0.00 17.79 18.17 1nwb h ALA 16 CO 0.01 -0.41 0.02 0.28 0.00 0.00 0.00 179.25 179.16 1nwb h VAL 17 N -0.25 0.81 -0.88 0.00 2.07 -1.36 -1.25 116.25 115.39 1nwb h VAL 17 Ca -0.00 -0.04 -0.02 0.00 0.82 0.00 0.00 66.70 67.46 1nwb h VAL 17 Cb 0.24 0.68 -0.04 0.00 -1.52 0.00 0.00 31.29 30.65 1nwb h VAL 17 CO 0.00 0.02 0.48 -0.33 0.02 0.00 0.00 177.57 177.76 1nwb h GLU 18 N 0.12 1.23 -0.59 1.57 5.08 -0.53 -1.43 114.58 120.02 1nwb h GLU 18 Ca 0.14 -0.15 0.17 0.00 -1.00 0.00 0.00 59.36 58.52 1nwb h GLU 18 Cb 0.18 -0.24 -0.03 0.00 0.50 0.00 0.00 28.75 29.17 1nwb h GLU 18 CO -0.22 0.90 0.42 1.49 -1.00 0.00 0.00 179.01 180.60 1nwb h GLU 19 N 1.23 0.04 -0.33 2.33 4.57 0.90 0.45 114.58 123.77 1nwb h GLU 19 Ca 0.31 -0.00 -0.11 0.00 -1.18 0.00 0.00 59.36 58.38 1nwb h GLU 19 Cb 0.04 -0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 28.60 1nwb h GLU 19 CO -0.05 0.02 -0.23 0.82 -1.18 0.00 0.00 179.01 178.39 1nwb h ILE 20 N 0.04 1.27 0.00 2.32 1.08 -0.60 -2.19 117.51 119.43 1nwb h ILE 20 Ca 0.28 -1.31 -0.10 0.00 -0.39 0.00 0.00 64.86 63.34 1nwb h ILE 20 Cb 1.08 1.27 -0.01 0.00 -3.07 0.00 0.00 36.82 36.08 1nwb h ILE 20 CO -0.01 0.43 -0.49 0.11 -0.69 0.00 0.00 178.15 177.49 1nwb h LYS 21 N 0.57 0.00 -0.04 2.37 1.57 -0.12 0.80 116.57 121.72 1nwb h LYS 21 Ca 0.08 0.00 -0.08 0.00 -1.87 0.00 0.00 60.65 58.78 1nwb h LYS 21 Cb 0.71 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.01 1nwb h LYS 21 CO 0.05 0.49 -0.35 0.87 -0.57 0.00 0.00 179.45 179.95 1nwb h LYS 22 N 0.00 0.07 0.04 3.15 1.57 -0.54 1.54 116.57 122.40 1nwb h LYS 22 Ca -0.00 -0.03 -0.31 0.00 -1.87 0.00 0.00 60.65 58.44 1nwb h LYS 22 Cb 1.07 -0.00 -0.04 0.00 0.08 0.00 0.00 32.23 33.33 1nwb h LYS 22 CO 0.06 0.41 -1.76 0.28 -0.57 0.00 0.00 179.45 177.88 1nwb h VAL 23 N 0.06 0.82 -0.04 0.50 2.07 -1.15 -3.33 116.25 115.19 1nwb h VAL 23 Ca 0.01 -2.63 -0.19 0.00 0.82 0.00 0.00 66.70 64.70 1nwb h VAL 23 Cb 0.65 2.46 0.01 0.00 -1.52 0.00 0.00 31.29 32.89 1nwb h VAL 23 CO 0.05 0.61 -0.72 0.00 0.02 0.00 0.00 177.57 177.53 1nwb h ALA 24 N 0.75 0.13 -0.28 1.67 0.00 -0.56 -3.03 119.26 117.94 1nwb h ALA 24 Ca -0.31 -0.59 0.08 0.00 0.00 0.00 0.00 54.91 54.09 1nwb h ALA 24 Cb 2.01 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 19.82 1nwb h ALA 24 CO 0.09 0.48 0.34 -0.56 0.00 0.00 0.00 179.25 179.59 1nwb h GLN 25 N 0.13 0.00 -0.01 0.00 3.07 0.21 1.73 115.11 120.23 1nwb h GLN 25 Ca -0.08 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.66 1nwb h GLN 25 Cb 1.39 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.95 1nwb h GLN 25 CO 0.14 0.00 -0.13 0.39 0.09 0.00 0.00 178.83 179.32 1nwb n GLU 26 N -3.64 1.28 0.00 0.06 -0.58 -1.15 -3.60 120.64 113.00 1nwb n GLU 26 Ca 0.04 -0.77 0.00 0.00 -0.42 0.00 0.00 57.16 56.01 1nwb n GLU 26 Cb 0.48 -1.48 0.00 0.00 -0.57 0.00 0.00 31.44 29.87 1nwb n GLU 26 CO 0.00 0.00 0.00 0.09 -0.48 0.00 0.00 177.13 176.74 1nwb n ASN 27 N -0.19 0.92 -3.63 1.62 3.02 0.50 -4.99 115.26 112.52 1nwb n ASN 27 Ca 0.15 -1.17 -0.27 0.00 -0.03 0.00 0.00 54.58 53.26 1nwb n ASN 27 Cb 0.36 0.00 0.03 0.00 -0.61 0.00 0.00 39.78 39.56 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 -0.09 -5.01 -4.69 6.41 5.15 0.33 -4.94 115.26 112.42 1nwb n ASN 28 Ca 0.00 -0.59 -0.36 0.00 -0.60 0.00 0.00 54.58 53.03 1nwb n ASN 28 Cb 0.12 -4.02 -0.09 0.00 -0.53 0.00 0.00 39.78 35.26 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 -3.21 5.38 -2.22 -1.44 1.01 -0.78 -4.95 121.20 114.99 1nwb s ILE 29 Ca 0.55 0.21 0.22 0.00 0.00 0.00 0.00 60.65 61.63 1nwb s ILE 29 Cb -0.27 -3.50 0.53 0.00 0.01 0.00 0.00 42.46 39.23 1nwb s ILE 29 CO 0.68 0.39 1.47 -0.62 0.00 0.00 0.00 174.94 176.85 1nwb n GLU 30 N 3.93 2.53 -2.94 2.79 1.02 -1.26 -4.45 120.64 122.25 1nwb n GLU 30 Ca -0.15 -2.35 -0.14 0.00 -0.02 0.00 0.00 57.16 54.50 1nwb n GLU 30 Cb 0.52 -1.52 0.01 0.00 -0.02 0.00 0.00 31.44 30.43 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 1.46 -1.35 -4.63 1.62 6.94 -1.26 -4.74 115.26 113.30 1nwb n ASN 31 Ca 0.21 -3.15 -0.43 0.00 -0.02 0.00 0.00 54.58 51.19 1nwb n ASN 31 Cb 0.58 0.76 -0.02 0.00 -2.36 0.00 0.00 39.78 38.74 1nwb n ASN 31 CO 0.00 0.00 0.00 -2.16 -1.03 0.00 0.00 177.26 174.07 1nwb s PRO 32 N -0.39 3.91 -0.60 -0.53 0.04 -1.26 -4.83 135.00 131.33 1nwb s PRO 32 Ca 0.32 1.31 -0.15 0.00 0.04 0.00 0.00 61.00 62.53 1nwb s PRO 32 Cb 0.24 -3.90 0.15 0.00 0.04 0.00 0.00 34.50 31.03 1nwb s PRO 32 CO -0.15 -1.13 0.54 0.42 0.04 0.00 0.00 177.00 176.72 1nwb s ILE 33 N 4.46 5.18 -0.01 0.56 1.01 -1.25 -2.27 121.20 128.88 1nwb s ILE 33 Ca 0.58 -1.76 -0.17 0.00 0.00 0.00 0.00 60.65 59.30 1nwb s ILE 33 Cb -0.18 -4.30 -0.06 0.00 0.01 0.00 0.00 42.46 37.93 1nwb s ILE 33 CO 0.24 -0.90 0.48 -0.76 0.00 0.00 0.00 174.94 174.00 1nwb s LEU 34 N 1.24 4.44 -0.03 2.97 2.01 -0.87 0.17 118.68 128.62 1nwb s LEU 34 Ca 0.07 1.02 0.06 0.00 0.01 0.00 0.00 54.13 55.29 1nwb s LEU 34 Cb -0.25 -2.72 -0.02 0.00 0.01 0.00 0.00 46.19 43.21 1nwb s LEU 34 CO -0.00 0.22 -0.21 0.00 1.01 0.00 0.00 176.35 177.37 1nwb s ARG 35 N -0.63 2.23 0.06 1.70 1.70 -0.83 0.54 118.95 123.72 1nwb s ARG 35 Ca 0.26 -0.86 -0.19 0.00 -0.47 0.00 0.00 55.73 54.47 1nwb s ARG 35 Cb -0.17 -2.16 -0.06 0.00 -0.57 0.00 0.00 34.95 31.98 1nwb s ARG 35 CO 0.14 0.58 0.56 0.42 -1.08 0.00 0.00 175.30 175.93 1nwb s ILE 36 N -0.68 4.77 -0.05 4.99 -1.09 0.71 -3.85 121.20 126.01 1nwb s ILE 36 Ca 0.11 1.20 -0.09 0.00 -2.23 0.00 0.00 60.65 59.63 1nwb s ILE 36 Cb -0.10 -3.89 0.02 0.00 -1.58 0.00 0.00 42.46 36.90 1nwb s ILE 36 CO -0.00 0.54 0.23 -0.60 -1.23 0.00 0.00 174.94 173.88 1nwb s ARG 37 N -1.01 0.42 -0.35 2.79 3.00 -1.25 -2.66 118.95 119.88 1nwb s ARG 37 Ca 0.29 0.03 -0.27 0.00 -1.00 0.00 0.00 55.73 54.78 1nwb s ARG 37 Cb -0.19 0.19 0.02 0.00 0.00 0.00 0.00 34.95 34.96 1nwb s ARG 37 CO 0.18 -0.09 1.00 0.08 0.00 0.00 0.00 175.30 176.48 1nwb s VAL 38 N -0.58 4.54 -0.51 7.11 1.01 -1.26 -3.73 120.40 126.97 1nwb s VAL 38 Ca -0.07 1.43 0.04 0.00 0.00 0.00 0.00 61.98 63.38 1nwb s VAL 38 Cb -0.04 -4.38 0.16 0.00 0.00 0.00 0.00 36.38 32.12 1nwb s VAL 38 CO 0.01 -0.53 0.35 0.54 0.00 0.00 0.00 175.10 175.48 1nwb s VAL 39 N 3.59 1.52 -1.24 2.92 0.11 -1.26 -5.04 120.40 121.01 1nwb s VAL 39 Ca 0.42 -3.13 -0.20 0.00 -2.93 0.00 0.00 61.98 56.13 1nwb s VAL 39 Cb -0.12 -2.03 -0.01 0.00 -1.53 0.00 0.00 36.38 32.69 1nwb s VAL 39 CO 0.18 -1.04 1.83 -2.16 -3.33 0.00 0.00 175.10 170.57 1nwb s PRO 40 N -0.32 3.25 0.48 1.54 0.04 -1.26 -4.59 135.00 134.15 1nwb s PRO 40 Ca 0.25 -1.57 0.44 0.00 0.04 0.00 0.00 61.00 60.15 1nwb s PRO 40 Cb -0.09 -5.39 1.52 0.00 0.04 0.00 0.00 34.50 30.58 1nwb s PRO 40 CO -0.12 -3.10 1.38 0.41 0.04 0.00 0.00 177.00 175.62 1nwb n GLY 41 N 5.63 -0.87 0.00 0.56 0.00 -1.26 -4.75 105.19 104.51 1nwb n GLY 41 Ca 0.47 0.62 0.00 0.00 0.00 0.00 0.00 46.02 47.11 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 -1.79 -0.60 0.10 -0.02 0.00 -1.26 -4.93 105.19 96.69 1nwb n GLY 42 Ca 0.39 -0.64 0.11 0.00 0.00 0.00 0.00 46.02 45.88 1nwb n GLY 42 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1nwb n SER 44 N -2.09 0.49 0.00 0.00 7.64 -1.26 -4.87 113.62 113.53 1nwb n SER 44 Ca 0.02 0.72 0.00 0.00 1.01 0.00 0.00 58.87 60.62 1nwb n SER 44 Cb 0.22 -0.79 0.00 0.00 -1.01 0.00 0.00 64.21 62.64 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 -1.15 2.13 1.97 0.23 0.00 -0.88 -4.98 105.19 102.50 1nwb n GLY 45 Ca -0.01 -0.64 0.00 0.00 0.00 0.00 0.00 46.02 45.37 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 -4.75 -2.53 1.61 3.01 -1.26 -4.40 117.46 109.14 1nwb n PHE 46 Ca 0.00 2.57 -0.25 0.00 1.01 0.00 0.00 57.45 60.79 1nwb n PHE 46 Cb 0.00 -3.57 0.14 0.00 -0.01 0.00 0.00 39.48 36.04 1nwb n PHE 46 CO 0.00 0.00 0.00 -0.65 1.01 0.00 0.00 176.76 177.12 1nwb s GLN 47 N -1.60 1.33 -0.26 -1.08 -1.52 -1.26 -4.62 119.66 110.65 1nwb s GLN 47 Ca 0.00 -1.16 -0.29 0.00 -1.95 0.00 0.00 55.36 51.96 1nwb s GLN 47 Cb 0.00 -2.25 0.01 0.00 -0.22 0.00 0.00 33.01 30.54 1nwb s GLN 47 CO 0.00 -1.73 1.15 0.71 -0.25 0.00 0.00 175.29 175.17 1nwb s TYR 48 N -3.30 3.04 0.53 0.91 2.02 -1.26 -4.42 117.35 114.87 1nwb s TYR 48 Ca 0.69 1.16 -0.08 0.00 -0.37 0.00 0.00 57.07 58.47 1nwb s TYR 48 Cb -0.04 -3.59 -0.04 0.00 -0.40 0.00 0.00 41.96 37.89 1nwb s TYR 48 CO 0.47 -1.09 0.89 0.00 -1.57 0.00 0.00 175.55 174.25 1nwb s ALA 49 N 3.65 3.26 0.44 3.71 0.00 -1.24 -4.57 121.76 127.01 1nwb s ALA 49 Ca 0.49 -0.28 0.04 0.00 0.00 0.00 0.00 51.96 52.21 1nwb s ALA 49 Cb -0.16 -2.82 0.01 0.00 0.00 0.00 0.00 23.12 20.15 1nwb s ALA 49 CO 0.14 -0.46 0.63 1.41 0.00 0.00 0.00 175.76 177.48 1nwb s MET 50 N -4.83 2.90 0.00 0.00 1.75 -1.26 -3.96 119.30 113.90 1nwb s MET 50 Ca 0.51 -0.83 0.00 0.00 -1.25 0.00 0.00 55.69 54.12 1nwb s MET 50 Cb -0.11 -2.64 0.00 0.00 2.84 0.00 0.00 34.83 34.92 1nwb s MET 50 CO 0.47 -0.30 0.00 0.41 -0.65 0.00 0.00 175.02 174.95 1nwb n GLY 51 N -2.00 0.44 3.71 2.11 0.00 -1.25 -4.98 105.19 103.22 1nwb n GLY 51 Ca 0.04 0.67 -0.42 0.00 0.00 0.00 0.00 46.02 46.30 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 3.18 0.66 1.61 -0.12 -1.26 -1.97 117.98 120.08 1nwb s PHE 52 Ca 0.00 0.96 0.00 0.00 -0.05 0.00 0.00 56.93 57.85 1nwb s PHE 52 Cb 0.00 -3.65 0.10 0.00 -0.63 0.00 0.00 43.02 38.84 1nwb s PHE 52 CO 0.00 -2.27 0.92 0.34 -0.05 0.00 0.00 175.22 174.16 1nwb s ASP 53 N 1.28 4.67 0.00 1.98 2.15 0.13 -4.96 116.67 121.92 1nwb s ASP 53 Ca 0.64 -0.27 0.21 0.00 0.43 0.00 0.00 52.55 53.55 1nwb s ASP 53 Cb -0.35 -0.27 -0.19 0.00 -0.30 0.00 0.00 42.92 41.81 1nwb s ASP 53 CO 0.29 -1.62 0.92 0.47 -0.17 0.00 0.00 175.17 175.06 1nwb n ASP 54 N -2.66 1.16 -3.72 -0.34 8.00 -1.26 -4.63 116.55 113.10 1nwb n ASP 54 Ca 0.13 -1.08 -0.05 0.00 0.71 0.00 0.00 54.79 54.50 1nwb n ASP 54 Cb 0.60 0.91 -0.02 0.00 -0.02 0.00 0.00 41.12 42.60 1nwb n ASP 54 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 1nwb s THR 55 N -2.88 0.00 0.26 -3.53 2.01 -1.26 -5.14 115.64 105.09 1nwb s THR 55 Ca 0.10 -0.59 -0.02 0.00 0.31 0.00 0.00 61.69 61.49 1nwb s THR 55 Cb 0.16 -1.83 -0.04 0.00 0.01 0.00 0.00 72.50 70.80 1nwb s THR 55 CO 0.81 0.00 0.47 -0.69 -0.69 0.00 0.00 174.62 174.52 1nwb s VAL 56 N -3.36 5.13 0.72 3.82 1.01 -1.26 -5.10 120.40 121.37 1nwb s VAL 56 Ca 0.11 -0.27 -0.07 0.00 0.00 0.00 0.00 61.98 61.75 1nwb s VAL 56 Cb -0.02 -3.76 0.07 0.00 0.00 0.00 0.00 36.38 32.67 1nwb s VAL 56 CO 0.01 -0.29 1.04 -1.61 0.00 0.00 0.00 175.10 174.24 1nwb s GLU 57 N -3.59 2.09 -0.09 2.72 2.02 -1.26 -4.95 118.70 115.64 1nwb s GLU 57 Ca 0.40 -0.28 0.02 0.00 0.02 0.00 0.00 54.97 55.14 1nwb s GLU 57 Cb -0.11 -2.15 0.20 0.00 0.10 0.00 0.00 34.13 32.17 1nwb s GLU 57 CO 0.31 -1.32 1.01 -1.91 0.02 0.00 0.00 175.26 173.37 1nwb n GLU 58 N -2.98 1.72 0.00 1.61 4.07 -1.26 -4.06 120.64 119.74 1nwb n GLU 58 Ca 0.09 -0.81 0.00 0.00 -0.06 0.00 0.00 57.16 56.37 1nwb n GLU 58 Cb 0.60 -1.53 0.00 0.00 -0.06 0.00 0.00 31.44 30.46 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 0.12 -1.68 3.33 8.31 0.00 -1.26 -5.02 105.19 108.99 1nwb n GLY 59 Ca 0.11 0.75 -0.27 0.00 0.00 0.00 0.00 46.02 46.61 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 2.90 -0.66 1.61 -1.08 -1.26 -4.43 116.67 113.76 1nwb s ASP 60 Ca 0.00 -0.68 -0.25 0.00 -0.52 0.00 0.00 52.55 51.10 1nwb s ASP 60 Cb 0.00 -0.19 -0.22 0.00 -1.46 0.00 0.00 42.92 41.05 1nwb s ASP 60 CO 0.00 0.14 1.85 1.57 0.52 0.00 0.00 175.17 179.25 1nwb n HIS 61 N 1.18 1.37 -2.37 -5.34 -0.00 -1.25 -4.76 115.22 104.06 1nwb n HIS 61 Ca -0.18 -1.18 -0.39 0.00 -0.00 0.00 0.00 57.72 55.97 1nwb n HIS 61 Cb 0.53 -1.70 -0.03 0.00 -0.00 0.00 0.00 29.99 28.79 1nwb n HIS 61 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.34 176.88 1nwb s VAL 62 N 8.10 3.62 0.02 3.57 0.11 -1.23 -3.67 120.40 130.92 1nwb s VAL 62 Ca 0.66 0.15 0.07 0.00 -2.93 0.00 0.00 61.98 59.92 1nwb s VAL 62 Cb 0.10 -4.59 -0.03 0.00 -1.53 0.00 0.00 36.38 30.33 1nwb s VAL 62 CO 0.20 -1.53 -0.18 0.12 -3.33 0.00 0.00 175.10 170.38 1nwb s PHE 63 N 6.93 2.57 0.08 1.54 5.36 -0.91 -4.89 117.98 128.66 1nwb s PHE 63 Ca 0.48 -0.25 -0.21 0.00 -0.96 0.00 0.00 56.93 55.99 1nwb s PHE 63 Cb -0.08 -1.49 -0.07 0.00 -0.34 0.00 0.00 43.02 41.04 1nwb s PHE 63 CO 0.12 0.22 0.63 -1.21 -1.46 0.00 0.00 175.22 173.52 1nwb s GLU 64 N -1.25 4.31 0.00 10.12 2.02 -1.26 -2.56 118.70 130.07 1nwb s GLU 64 Ca 0.14 0.85 0.00 0.00 0.02 0.00 0.00 54.97 55.97 1nwb s GLU 64 Cb -0.10 -3.26 0.00 0.00 0.10 0.00 0.00 34.13 30.86 1nwb s GLU 64 CO 0.04 0.58 0.00 0.66 0.02 0.00 0.00 175.26 176.56 1nwb n TYR 65 N 1.85 0.00 -0.93 1.61 4.02 0.24 -4.99 117.16 118.96 1nwb n TYR 65 Ca -0.09 0.00 -0.41 0.00 -0.01 0.00 0.00 57.90 57.39 1nwb n TYR 65 Cb 0.50 0.00 -0.09 0.00 -0.02 0.00 0.00 39.34 39.73 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 -0.10 1.78 -0.48 7.72 2.03 -1.26 -3.28 116.55 122.96 1nwb n ASP 66 Ca 0.00 -2.59 -0.06 0.00 0.52 0.00 0.00 54.79 52.66 1nwb n ASP 66 Cb 0.00 -0.91 -0.03 0.00 -0.72 0.00 0.00 41.12 39.47 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 4.92 0.81 3.29 0.27 0.00 -1.26 -4.98 105.19 108.24 1nwb n GLY 67 Ca 0.48 -0.35 -0.15 0.00 0.00 0.00 0.00 46.02 45.99 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 -2.04 1.02 0.02 1.61 1.01 -1.20 -4.42 120.40 116.39 1nwb s VAL 68 Ca 0.00 -2.03 0.05 0.00 0.00 0.00 0.00 61.98 60.00 1nwb s VAL 68 Cb 0.00 -2.14 -0.02 0.00 0.00 0.00 0.00 36.38 34.23 1nwb s VAL 68 CO 0.00 -0.50 -0.16 -0.54 0.00 0.00 0.00 175.10 173.90 1nwb s LYS 69 N -3.83 1.18 0.08 2.72 -0.14 -0.96 0.82 119.74 119.60 1nwb s LYS 69 Ca 0.24 -0.70 0.04 0.00 -1.36 0.00 0.00 55.97 54.18 1nwb s LYS 69 Cb 0.05 -1.19 -0.03 0.00 -1.68 0.00 0.00 37.83 34.98 1nwb s LYS 69 CO 0.05 0.31 -0.11 0.08 -0.76 0.00 0.00 175.35 174.92 1nwb s VAL 70 N -0.61 0.92 0.07 3.17 1.01 -1.06 -2.05 120.40 121.84 1nwb s VAL 70 Ca 0.05 -1.40 -0.07 0.00 0.00 0.00 0.00 61.98 60.56 1nwb s VAL 70 Cb -0.07 -1.10 -0.01 0.00 0.00 0.00 0.00 36.38 35.20 1nwb s VAL 70 CO 0.00 -0.40 0.14 0.68 0.00 0.00 0.00 175.10 175.52 1nwb s VAL 71 N -1.80 0.15 -0.05 2.92 -7.23 0.19 -2.15 120.40 112.44 1nwb s VAL 71 Ca -0.00 -1.25 -0.02 0.00 -1.81 0.00 0.00 61.98 58.89 1nwb s VAL 71 Cb -0.07 -1.26 0.03 0.00 0.56 0.00 0.00 36.38 35.64 1nwb s VAL 71 CO 0.01 -0.69 0.08 -0.63 -0.31 0.00 0.00 175.10 173.55 1nwb s ILE 72 N -3.54 -0.12 0.87 -0.62 1.09 -1.26 -0.20 121.20 117.41 1nwb s ILE 72 Ca 0.03 0.36 -0.17 0.00 -1.10 0.00 0.00 60.65 59.77 1nwb s ILE 72 Cb 0.04 -0.17 -0.15 0.00 -1.06 0.00 0.00 42.46 41.13 1nwb s ILE 72 CO -0.09 0.15 -0.65 0.47 -0.10 0.00 0.00 174.94 174.72 1nwb n ASP 73 N 5.04 -5.40 0.22 3.58 9.92 -1.09 -3.75 116.55 125.07 1nwb n ASP 73 Ca -0.09 0.27 0.11 0.00 -0.53 0.00 0.00 54.79 54.55 1nwb n ASP 73 Cb 0.50 -0.76 0.36 0.00 -0.64 0.00 0.00 41.12 40.59 1nwb n ASP 73 CO 0.00 0.00 0.00 1.55 0.13 0.00 0.00 177.20 178.88 1nwb h PRO 74 N -0.77 0.00 0.00 -0.24 0.13 -1.94 -1.48 132.00 127.71 1nwb h PRO 74 Ca -0.42 0.00 -0.13 0.00 -0.87 0.00 0.00 66.00 64.57 1nwb h PRO 74 Cb 1.30 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.40 1nwb h PRO 74 CO 0.26 0.15 -1.05 0.74 -0.23 0.00 0.00 178.00 177.86 1nwb h PHE 75 N 0.00 0.00 0.00 1.56 0.04 -1.96 -3.30 116.94 113.28 1nwb h PHE 75 Ca -0.00 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.77 1nwb h PHE 75 Cb 0.86 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.01 1nwb h PHE 75 CO 0.00 0.51 -0.85 0.77 -0.60 0.00 0.00 178.31 178.14 1nwb h SER 76 N 0.00 0.00 -0.23 2.17 0.02 -1.85 -3.36 113.55 110.30 1nwb h SER 76 Ca -0.09 -0.06 0.04 0.00 -0.84 0.00 0.00 61.79 60.83 1nwb h SER 76 Cb 1.47 0.00 -0.04 0.00 0.14 0.00 0.00 62.40 63.97 1nwb h SER 76 CO 0.05 0.03 -0.01 -0.03 -1.14 0.00 0.00 176.83 175.73 1nwb h MET 77 N 0.00 0.06 0.00 3.45 -1.53 -1.34 0.21 114.93 115.78 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 0.93 -0.01 0.00 0.00 -0.55 0.00 0.00 31.60 31.97 1nwb h MET 77 CO 0.00 0.04 0.00 -0.35 0.14 0.00 0.00 176.91 176.74 1nwb n PRO 78 N -5.15 0.75 -0.00 0.39 -0.04 -1.26 -0.37 135.00 129.31 1nwb n PRO 78 Ca -0.02 0.00 0.06 0.00 -0.04 0.00 0.00 63.50 63.50 1nwb n PRO 78 Cb 0.12 -1.37 -0.09 0.00 -0.04 0.00 0.00 33.50 32.13 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 -0.87 0.00 -2.55 0.54 4.19 0.27 -4.59 117.16 114.15 1nwb n TYR 79 Ca 0.13 0.00 0.01 0.00 3.31 0.00 0.00 57.90 61.35 1nwb n TYR 79 Cb 0.06 -0.23 0.04 0.00 0.49 0.00 0.00 39.34 39.71 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 -1.81 0.78 -2.25 2.97 0.24 0.49 -4.98 118.33 113.77 1nwb n VAL 80 Ca -0.01 -2.07 -0.43 0.00 -2.04 0.00 0.00 64.34 59.79 1nwb n VAL 80 Cb 0.29 0.93 -0.02 0.00 -1.47 0.00 0.00 33.84 33.56 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 6.39 0.00 -1.34 4.22 0.50 -2.19 114.94 119.65 1nwb s ASN 81 Ca 0.32 1.24 0.00 0.00 -2.14 0.00 0.00 52.86 52.29 1nwb s ASN 81 Cb 0.36 -2.54 0.00 0.00 1.28 0.00 0.00 41.25 40.36 1nwb s ASN 81 CO -0.10 -1.31 0.00 0.61 -2.04 0.00 0.00 177.10 174.26 1nwb n GLY 82 N 4.77 2.38 3.77 0.45 0.00 -0.98 -5.00 105.19 110.58 1nwb n GLY 82 Ca 0.17 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.88 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 -3.15 2.35 -0.19 4.61 0.00 -0.93 -4.73 121.76 119.72 1nwb s ALA 83 Ca 0.00 0.34 -0.02 0.00 0.00 0.00 0.00 51.96 52.29 1nwb s ALA 83 Cb 0.00 -3.28 0.00 0.00 0.00 0.00 0.00 23.12 19.84 1nwb s ALA 83 CO 0.00 -1.58 -0.11 -1.21 0.00 0.00 0.00 175.76 172.86 1nwb s GLU 84 N -4.66 3.24 -0.51 0.00 2.02 -1.26 -3.63 118.70 113.89 1nwb s GLU 84 Ca 0.63 -0.71 -0.22 0.00 0.02 0.00 0.00 54.97 54.68 1nwb s GLU 84 Cb -0.18 -2.79 0.04 0.00 0.10 0.00 0.00 34.13 31.30 1nwb s GLU 84 CO 0.51 -0.14 0.81 -1.17 0.02 0.00 0.00 175.26 175.29 1nwb s LEU 85 N 1.24 4.37 -0.60 1.80 2.96 -1.18 -2.13 118.68 125.15 1nwb s LEU 85 Ca 0.03 -0.44 -0.17 0.00 -0.22 0.00 0.00 54.13 53.34 1nwb s LEU 85 Cb -0.14 -2.76 0.13 0.00 0.50 0.00 0.00 46.19 43.92 1nwb s LEU 85 CO -0.05 -1.05 0.61 -0.62 -1.32 0.00 0.00 176.35 173.92 1nwb s ASP 86 N 2.59 6.27 -0.07 3.68 -1.08 0.34 -3.42 116.67 124.98 1nwb s ASP 86 Ca 0.26 -1.80 -0.24 0.00 -0.52 0.00 0.00 52.55 50.25 1nwb s ASP 86 Cb -0.14 -2.24 -0.03 0.00 -1.46 0.00 0.00 42.92 39.04 1nwb s ASP 86 CO 0.18 -0.90 0.73 -0.47 0.52 0.00 0.00 175.17 175.22 1nwb s TYR 87 N 1.77 3.56 0.13 -5.34 6.14 -1.24 -2.46 117.35 119.91 1nwb s TYR 87 Ca 0.08 1.27 -0.14 0.00 0.64 0.00 0.00 57.07 58.92 1nwb s TYR 87 Cb -0.25 -2.84 -0.07 0.00 0.42 0.00 0.00 41.96 39.22 1nwb s TYR 87 CO 0.02 0.05 0.54 0.08 0.64 0.00 0.00 175.55 176.87 1nwb s VAL 88 N 0.96 4.87 -0.22 3.14 1.01 0.53 -4.10 120.40 126.59 1nwb s VAL 88 Ca 0.38 0.82 -0.00 0.00 0.00 0.00 0.00 61.98 63.18 1nwb s VAL 88 Cb -0.18 -3.74 0.06 0.00 0.00 0.00 0.00 36.38 32.53 1nwb s VAL 88 CO 0.18 0.27 -0.03 -0.69 0.00 0.00 0.00 175.10 174.83 1nwb s VAL 89 N -1.43 1.24 0.00 2.92 1.01 -1.26 0.12 120.40 122.99 1nwb s VAL 89 Ca 0.37 -1.03 0.00 0.00 0.00 0.00 0.00 61.98 61.32 1nwb s VAL 89 Cb -0.15 -1.57 0.00 0.00 0.00 0.00 0.00 36.38 34.66 1nwb s VAL 89 CO 0.19 -0.13 0.00 -0.67 0.00 0.00 0.00 175.10 174.49 1nwb n ASP 90 N 4.78 0.39 0.14 3.32 -0.08 -1.26 -4.94 116.55 118.90 1nwb n ASP 90 Ca -0.11 0.00 0.09 0.00 -1.51 0.00 0.00 54.79 53.26 1nwb n ASP 90 Cb 0.45 0.00 0.46 0.00 2.34 0.00 0.00 41.12 44.37 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 0.57 1.88 -0.67 7.35 -1.26 -0.01 117.46 125.33 1nwb n PHE 91 Ca 0.00 0.30 0.14 0.00 -0.76 0.00 0.00 57.45 57.13 1nwb n PHE 91 Cb 0.00 -0.92 0.83 0.00 0.35 0.00 0.00 39.48 39.73 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 -2.11 0.94 -1.16 -4.13 2.81 -1.26 -4.84 117.12 107.37 1nwb n MET 92 Ca -0.01 0.00 -0.06 0.00 -1.81 0.00 0.00 57.70 55.82 1nwb n MET 92 Cb 0.11 -1.46 -0.02 0.00 -0.71 0.00 0.00 33.22 31.13 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 0.85 0.56 0.00 3.03 0.00 0.99 -4.20 105.19 106.43 1nwb n GLY 93 Ca 0.21 -0.02 0.00 0.00 0.00 0.00 0.00 46.02 46.21 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 0.37 1.32 3.55 -0.02 0.00 -1.25 -4.91 105.19 104.25 1nwb n GLY 94 Ca -0.06 -0.61 -0.43 0.00 0.00 0.00 0.00 46.02 44.93 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 1.65 0.25 -0.02 0.00 0.32 -4.87 107.32 104.65 1nwb s GLY 95 Ca 0.00 -0.93 -0.30 0.00 0.00 0.00 0.00 44.72 43.49 1nwb s GLY 95 CO 0.00 1.69 1.16 -0.11 0.00 0.00 0.00 173.10 175.84 1nwb s PHE 96 N 3.08 3.45 0.04 1.90 -0.12 -1.26 0.20 117.98 125.26 1nwb s PHE 96 Ca 0.28 1.56 -0.27 0.00 -0.05 0.00 0.00 56.93 58.45 1nwb s PHE 96 Cb -0.13 -3.39 0.07 0.00 -0.63 0.00 0.00 43.02 38.94 1nwb s PHE 96 CO 0.19 -0.96 0.62 0.99 -0.05 0.00 0.00 175.22 176.02 1nwb s THR 97 N -0.74 0.01 -0.02 -4.49 2.01 -1.03 -4.70 115.64 106.68 1nwb s THR 97 Ca 0.48 -0.05 0.01 0.00 0.31 0.00 0.00 61.69 62.45 1nwb s THR 97 Cb -0.33 -0.99 0.01 0.00 0.01 0.00 0.00 72.50 71.20 1nwb s THR 97 CO 0.41 -0.02 -0.03 -0.51 -0.69 0.00 0.00 174.62 173.77 1nwb s ILE 98 N -2.25 0.33 -0.32 1.82 2.07 -1.26 0.13 121.20 121.72 1nwb s ILE 98 Ca -0.06 -0.08 -0.08 0.00 -1.41 0.00 0.00 60.65 59.02 1nwb s ILE 98 Cb -0.00 -0.35 0.01 0.00 0.13 0.00 0.00 42.46 42.25 1nwb s ILE 98 CO 0.00 0.14 0.12 -0.13 -1.91 0.00 0.00 174.94 173.17 1nwb s ARG 99 N 0.51 3.00 -0.01 3.50 0.52 -0.90 -4.89 118.95 120.68 1nwb s ARG 99 Ca -0.06 -0.93 0.01 0.00 -0.52 0.00 0.00 55.73 54.24 1nwb s ARG 99 Cb -0.09 -3.48 -0.04 0.00 0.52 0.00 0.00 34.95 31.86 1nwb s ARG 99 CO -0.01 -0.52 0.00 -0.80 0.02 0.00 0.00 175.30 173.99 1nwb s ASN 100 N 1.51 5.13 0.00 0.23 0.01 -1.26 -4.11 114.94 116.44 1nwb s ASN 100 Ca 0.02 0.00 0.24 0.00 -0.71 0.00 0.00 52.86 52.42 1nwb s ASN 100 Cb -0.18 -1.35 1.44 0.00 0.41 0.00 0.00 41.25 41.57 1nwb s ASN 100 CO 0.04 0.29 1.80 -0.81 -1.51 0.00 0.00 177.10 176.91