#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 -2.18 -3.97 0.03 7.27 -1.26 -5.04 117.38 112.23 1nwb n GLN 2 Ca 0.00 1.88 -0.09 0.00 0.07 0.00 0.00 57.00 58.86 1nwb n GLN 2 Cb 0.00 -4.69 -0.09 0.00 2.41 0.00 0.00 30.24 27.86 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 -2.66 0.59 -0.23 3.69 2.02 -1.26 -5.14 118.70 115.71 1nwb s GLU 3 Ca 0.26 -0.89 -0.11 0.00 0.02 0.00 0.00 54.97 54.25 1nwb s GLU 3 Cb -0.06 0.22 -0.05 0.00 0.10 0.00 0.00 34.13 34.35 1nwb s GLU 3 CO 0.80 -0.14 0.18 -1.14 0.02 0.00 0.00 175.26 174.98 1nwb s GLN 4 N -2.97 4.10 -0.11 1.61 -0.44 -1.26 -5.02 119.66 115.57 1nwb s GLN 4 Ca -0.02 -0.21 -0.35 0.00 -2.50 0.00 0.00 55.36 52.28 1nwb s GLN 4 Cb 0.01 -3.52 -0.12 0.00 -1.64 0.00 0.00 33.01 27.74 1nwb s GLN 4 CO -0.06 0.09 1.86 0.00 0.50 0.00 0.00 175.29 177.67 1nwb n ALA 5 N 4.19 0.75 -2.13 1.58 0.00 -1.26 -4.85 120.51 118.80 1nwb n ALA 5 Ca -0.14 0.30 -0.15 0.00 0.00 0.00 0.00 53.44 53.44 1nwb n ALA 5 Cb 0.52 -2.46 0.05 0.00 0.00 0.00 0.00 19.45 17.55 1nwb n ALA 5 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 1nwb n GLN 6 N 6.44 2.93 -3.93 0.00 -0.06 -1.26 -4.61 117.38 116.89 1nwb n GLN 6 Ca 0.23 -3.88 -0.31 0.00 -2.00 0.00 0.00 57.00 51.04 1nwb n GLN 6 Cb 0.27 -2.01 -0.15 0.00 -4.06 0.00 0.00 30.24 24.29 1nwb n GLN 6 CO 0.00 0.00 0.00 1.14 -0.20 0.00 0.00 177.06 178.00 1nwb s GLN 7 N -3.48 1.23 -0.17 3.69 -2.07 -1.26 -3.63 119.66 113.96 1nwb s GLN 7 Ca 0.45 -1.61 -0.23 0.00 -1.82 0.00 0.00 55.36 52.15 1nwb s GLN 7 Cb 0.39 -2.81 -0.02 0.00 -1.09 0.00 0.00 33.01 29.48 1nwb s GLN 7 CO 0.01 -0.96 0.70 0.12 -1.32 0.00 0.00 175.29 173.84 1nwb s PHE 8 N 1.14 3.42 -0.46 9.60 2.19 -1.26 -5.02 117.98 127.58 1nwb s PHE 8 Ca 0.11 1.08 -0.26 0.00 0.33 0.00 0.00 56.93 58.19 1nwb s PHE 8 Cb -0.18 -2.87 0.03 0.00 -1.31 0.00 0.00 43.02 38.69 1nwb s PHE 8 CO -0.14 -0.16 0.94 0.42 1.83 0.00 0.00 175.22 178.12 1nwb s ILE 9 N 1.82 4.45 -0.07 3.12 -1.09 -1.26 -4.96 121.20 123.21 1nwb s ILE 9 Ca 0.33 0.77 -0.30 0.00 -2.23 0.00 0.00 60.65 59.22 1nwb s ILE 9 Cb -0.16 -4.45 0.07 0.00 -1.58 0.00 0.00 42.46 36.33 1nwb s ILE 9 CO 0.12 -0.86 0.67 0.12 -1.23 0.00 0.00 174.94 173.76 1nwb s PHE 10 N 3.81 -0.66 -0.22 3.97 5.36 -1.26 -3.30 117.98 125.69 1nwb s PHE 10 Ca 0.38 1.19 -0.01 0.00 -0.96 0.00 0.00 56.93 57.52 1nwb s PHE 10 Cb -0.10 0.38 0.06 0.00 -0.34 0.00 0.00 43.02 43.03 1nwb s PHE 10 CO 0.27 -0.57 0.01 0.15 -1.46 0.00 0.00 175.22 173.62 1nwb s LYS 11 N -1.01 0.97 0.07 10.12 -0.14 -0.95 -5.03 119.74 123.77 1nwb s LYS 11 Ca -0.10 -0.67 0.07 0.00 -1.36 0.00 0.00 55.97 53.91 1nwb s LYS 11 Cb -0.01 -2.26 -0.04 0.00 -1.68 0.00 0.00 37.83 33.85 1nwb s LYS 11 CO 0.09 -0.66 -0.12 0.54 -0.76 0.00 0.00 175.35 174.43 1nwb s VAL 12 N 1.68 3.23 0.44 3.17 0.11 -1.26 -2.85 120.40 124.92 1nwb s VAL 12 Ca -0.01 -1.19 -0.25 0.00 -2.93 0.00 0.00 61.98 57.60 1nwb s VAL 12 Cb -0.18 -2.45 -0.08 0.00 -1.53 0.00 0.00 36.38 32.14 1nwb s VAL 12 CO -0.09 0.21 1.34 0.42 -3.33 0.00 0.00 175.10 173.65 1nwb s THR 13 N -1.10 2.41 0.58 5.04 -4.23 -1.22 -4.79 115.64 112.34 1nwb s THR 13 Ca 0.19 0.36 0.30 0.00 -1.18 0.00 0.00 61.69 61.35 1nwb s THR 13 Cb -0.11 -3.20 0.42 0.00 1.34 0.00 0.00 72.50 70.95 1nwb s THR 13 CO 0.10 0.04 1.80 0.44 -0.54 0.00 0.00 174.62 176.46 1nwb h ASP 14 N 2.35 0.00 -0.59 3.99 5.19 -1.98 1.16 116.42 126.53 1nwb h ASP 14 Ca -0.50 0.00 -0.08 0.00 -0.62 0.00 0.00 57.03 55.83 1nwb h ASP 14 Cb 1.26 0.00 -0.03 0.00 0.18 0.00 0.00 39.33 40.74 1nwb h ASP 14 CO 0.61 0.00 0.08 0.50 -3.12 0.00 0.00 179.24 177.32 1nwb h LYS 15 N 0.00 1.02 0.02 3.56 3.64 -1.88 1.47 116.57 124.40 1nwb h LYS 15 Ca 0.33 -0.27 -0.00 0.00 -1.27 0.00 0.00 60.65 59.44 1nwb h LYS 15 Cb 1.65 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 33.35 1nwb h LYS 15 CO -0.00 0.95 -0.01 0.00 -2.27 0.00 0.00 179.45 178.11 1nwb h ALA 16 N 1.13 -0.03 0.33 5.00 0.00 0.11 -0.10 119.26 125.70 1nwb h ALA 16 Ca 0.19 -0.19 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 1nwb h ALA 16 Cb 0.44 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.24 1nwb h ALA 16 CO 0.01 -0.32 -0.16 0.28 0.00 0.00 0.00 179.25 179.06 1nwb h VAL 17 N -0.42 0.69 -0.80 0.00 2.07 -1.24 -2.53 116.25 114.02 1nwb h VAL 17 Ca -0.00 -0.43 0.22 0.00 0.82 0.00 0.00 66.70 67.31 1nwb h VAL 17 Cb 0.40 0.91 -0.04 0.00 -1.52 0.00 0.00 31.29 31.04 1nwb h VAL 17 CO 0.00 0.09 0.57 -0.08 0.02 0.00 0.00 177.57 178.17 1nwb h GLU 18 N -0.69 0.08 -0.21 1.57 4.22 0.20 0.63 114.58 120.38 1nwb h GLU 18 Ca -0.05 -0.00 -0.08 0.00 0.08 0.00 0.00 59.36 59.31 1nwb h GLU 18 Cb 0.48 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.70 1nwb h GLU 18 CO 0.07 0.05 -0.23 1.49 -2.18 0.00 0.00 179.01 178.22 1nwb h GLU 19 N 0.08 0.38 0.00 1.92 4.57 -0.59 -0.10 114.58 120.84 1nwb h GLU 19 Ca 0.39 -0.13 -0.10 0.00 -1.18 0.00 0.00 59.36 58.33 1nwb h GLU 19 Cb 1.42 -0.03 -0.01 0.00 -0.16 0.00 0.00 28.75 29.97 1nwb h GLU 19 CO -0.04 0.59 -0.50 0.82 -1.18 0.00 0.00 179.01 178.71 1nwb h ILE 20 N 0.35 1.31 0.06 2.32 1.08 0.56 0.17 117.51 123.35 1nwb h ILE 20 Ca 0.06 -1.73 -0.24 0.00 -0.39 0.00 0.00 64.86 62.55 1nwb h ILE 20 Cb 0.60 1.95 0.00 0.00 -3.07 0.00 0.00 36.82 36.29 1nwb h ILE 20 CO 0.04 0.49 -1.07 0.11 -0.69 0.00 0.00 178.15 177.03 1nwb h LYS 21 N 0.00 0.33 0.05 2.37 1.57 -0.88 -2.37 116.57 117.64 1nwb h LYS 21 Ca -0.00 -0.43 -0.00 0.00 -1.87 0.00 0.00 60.65 58.34 1nwb h LYS 21 Cb 0.91 0.14 0.00 0.00 0.08 0.00 0.00 32.23 33.36 1nwb h LYS 21 CO 0.06 1.14 -0.02 -0.22 -0.57 0.00 0.00 179.45 179.84 1nwb h LYS 22 N 0.15 -0.06 -0.86 3.15 3.64 -0.75 0.49 116.57 122.33 1nwb h LYS 22 Ca -0.10 0.00 0.12 0.00 -1.27 0.00 0.00 60.65 59.40 1nwb h LYS 22 Cb 1.74 0.01 -0.06 0.00 -0.41 0.00 0.00 32.23 33.51 1nwb h LYS 22 CO 0.18 0.48 0.56 0.28 -2.27 0.00 0.00 179.45 178.67 1nwb h VAL 23 N -0.65 0.90 -0.02 2.00 2.07 -0.75 0.25 116.25 120.05 1nwb h VAL 23 Ca -0.01 -0.25 -0.12 0.00 0.82 0.00 0.00 66.70 67.14 1nwb h VAL 23 Cb 0.57 0.09 0.01 0.00 -1.52 0.00 0.00 31.29 30.44 1nwb h VAL 23 CO 0.01 0.13 -0.46 0.00 0.02 0.00 0.00 177.57 177.28 1nwb h ALA 24 N 1.59 0.08 -0.54 1.67 0.00 -1.36 -3.04 119.26 117.66 1nwb h ALA 24 Ca 0.41 -0.52 0.11 0.00 0.00 0.00 0.00 54.91 54.92 1nwb h ALA 24 Cb 0.57 0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.35 1nwb h ALA 24 CO -0.18 0.26 0.37 1.96 0.00 0.00 0.00 179.25 181.66 1nwb h GLN 25 N -0.20 0.23 -0.00 0.00 4.20 0.13 0.99 115.11 120.46 1nwb h GLN 25 Ca -0.05 -0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.64 1nwb h GLN 25 Cb 1.16 -0.05 0.00 0.00 0.30 0.00 0.00 27.48 28.89 1nwb h GLN 25 CO 0.09 0.15 -0.03 -1.91 -0.67 0.00 0.00 178.83 176.46 1nwb n GLU 26 N -4.45 0.69 -0.01 1.46 2.13 0.76 -2.87 120.64 118.36 1nwb n GLU 26 Ca 0.09 -0.10 0.00 0.00 0.66 0.00 0.00 57.16 57.81 1nwb n GLU 26 Cb 0.45 -1.50 0.00 0.00 0.27 0.00 0.00 31.44 30.66 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 -1.07 1.60 -3.08 4.31 3.02 0.30 -4.97 115.26 115.37 1nwb n ASN 27 Ca 0.17 -1.84 -0.22 0.00 -0.03 0.00 0.00 54.58 52.66 1nwb n ASN 27 Cb 0.22 -0.02 0.01 0.00 -0.61 0.00 0.00 39.78 39.39 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 -0.43 -4.85 -4.67 6.41 5.15 0.13 -4.93 115.26 112.07 1nwb n ASN 28 Ca 0.01 -0.27 -0.37 0.00 -0.60 0.00 0.00 54.58 53.35 1nwb n ASN 28 Cb 0.32 -3.98 -0.09 0.00 -0.53 0.00 0.00 39.78 35.50 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 -3.01 5.35 -1.61 -1.44 1.01 0.65 -4.94 121.20 117.21 1nwb s ILE 29 Ca 0.30 0.25 0.17 0.00 0.00 0.00 0.00 60.65 61.37 1nwb s ILE 29 Cb -0.15 -3.53 0.44 0.00 0.01 0.00 0.00 42.46 39.23 1nwb s ILE 29 CO 0.37 0.34 1.36 1.21 0.00 0.00 0.00 174.94 178.22 1nwb n GLU 30 N 4.22 2.60 -2.97 2.79 2.13 -1.26 -4.18 120.64 123.96 1nwb n GLU 30 Ca -0.14 -2.26 -0.15 0.00 0.66 0.00 0.00 57.16 55.26 1nwb n GLU 30 Cb 0.52 -1.42 0.00 0.00 0.27 0.00 0.00 31.44 30.81 1nwb n GLU 30 CO 0.00 0.00 0.00 -1.71 -0.41 0.00 0.00 177.13 175.01 1nwb n ASN 31 N 1.11 -1.12 -4.63 4.31 5.15 -1.26 -4.92 115.26 113.90 1nwb n ASN 31 Ca 0.17 -3.11 -0.43 0.00 -0.60 0.00 0.00 54.58 50.61 1nwb n ASN 31 Cb 0.52 0.58 -0.02 0.00 -0.53 0.00 0.00 39.78 40.33 1nwb n ASN 31 CO 0.00 0.00 0.00 -2.16 1.40 0.00 0.00 177.26 176.50 1nwb s PRO 32 N -0.56 3.89 -0.57 1.20 0.04 -1.26 -4.88 135.00 132.86 1nwb s PRO 32 Ca 0.33 1.29 -0.22 0.00 0.04 0.00 0.00 61.00 62.44 1nwb s PRO 32 Cb 0.24 -3.90 0.06 0.00 0.04 0.00 0.00 34.50 30.93 1nwb s PRO 32 CO -0.14 -1.16 0.84 0.42 0.04 0.00 0.00 177.00 177.01 1nwb s ILE 33 N 4.51 4.53 -0.40 0.56 1.01 -1.26 -3.46 121.20 126.70 1nwb s ILE 33 Ca 0.58 -0.16 -0.21 0.00 0.00 0.00 0.00 60.65 60.86 1nwb s ILE 33 Cb -0.18 -4.50 0.01 0.00 0.01 0.00 0.00 42.46 37.81 1nwb s ILE 33 CO 0.24 -1.11 0.67 -0.22 0.00 0.00 0.00 174.94 174.52 1nwb s LEU 34 N 3.53 4.34 -0.13 2.97 2.96 -0.93 -4.03 118.68 127.39 1nwb s LEU 34 Ca 0.23 -0.07 -0.03 0.00 -0.22 0.00 0.00 54.13 54.04 1nwb s LEU 34 Cb -0.16 -2.80 -0.03 0.00 0.50 0.00 0.00 46.19 43.70 1nwb s LEU 34 CO 0.14 -0.72 -0.01 -0.60 -1.32 0.00 0.00 176.35 173.84 1nwb s ARG 35 N 2.86 3.38 -0.41 1.98 3.52 -1.24 -1.52 118.95 127.52 1nwb s ARG 35 Ca 0.25 -0.45 -0.22 0.00 -0.13 0.00 0.00 55.73 55.18 1nwb s ARG 35 Cb -0.14 -2.89 0.02 0.00 -1.56 0.00 0.00 34.95 30.38 1nwb s ARG 35 CO 0.18 0.46 0.70 0.42 -0.81 0.00 0.00 175.30 176.25 1nwb s ILE 36 N -0.22 4.77 -0.09 4.11 1.09 -0.99 -4.56 121.20 125.31 1nwb s ILE 36 Ca 0.05 0.42 0.02 0.00 -1.10 0.00 0.00 60.65 60.04 1nwb s ILE 36 Cb -0.13 -4.21 0.01 0.00 -1.06 0.00 0.00 42.46 37.08 1nwb s ILE 36 CO 0.02 -0.55 -0.16 -0.60 -0.10 0.00 0.00 174.94 173.56 1nwb s ARG 37 N 2.97 2.19 -0.32 2.79 3.00 -1.26 -4.02 118.95 124.29 1nwb s ARG 37 Ca 0.26 -0.57 -0.28 0.00 -1.00 0.00 0.00 55.73 54.15 1nwb s ARG 37 Cb -0.13 -1.79 -0.03 0.00 0.00 0.00 0.00 34.95 33.00 1nwb s ARG 37 CO 0.19 0.01 1.94 0.08 0.00 0.00 0.00 175.30 177.53 1nwb s VAL 38 N 0.76 3.32 -0.31 7.11 1.01 -1.26 -4.08 120.40 126.95 1nwb s VAL 38 Ca -0.12 0.32 -0.08 0.00 0.00 0.00 0.00 61.98 62.10 1nwb s VAL 38 Cb -0.16 -3.46 0.00 0.00 0.00 0.00 0.00 36.38 32.76 1nwb s VAL 38 CO 0.02 -0.31 0.13 0.54 0.00 0.00 0.00 175.10 175.47 1nwb s VAL 39 N 7.66 4.30 -0.95 2.92 0.11 -1.25 -5.03 120.40 128.16 1nwb s VAL 39 Ca 0.85 -0.60 -0.24 0.00 -2.93 0.00 0.00 61.98 59.07 1nwb s VAL 39 Cb -0.24 -3.23 0.00 0.00 -1.53 0.00 0.00 36.38 31.38 1nwb s VAL 39 CO 0.33 0.04 1.69 -2.16 -3.33 0.00 0.00 175.10 171.66 1nwb s PRO 40 N 1.55 3.08 0.03 1.54 0.04 -1.26 -4.43 135.00 135.55 1nwb s PRO 40 Ca 0.03 -0.69 -0.03 0.00 0.04 0.00 0.00 61.00 60.36 1nwb s PRO 40 Cb -0.17 -5.19 -0.01 0.00 0.04 0.00 0.00 34.50 29.17 1nwb s PRO 40 CO 0.05 -2.77 -0.05 0.41 0.04 0.00 0.00 177.00 174.67 1nwb n GLY 41 N 6.83 -0.10 3.75 0.56 0.00 -1.26 -5.06 105.19 109.90 1nwb n GLY 41 Ca 0.36 -0.04 -0.31 0.00 0.00 0.00 0.00 46.02 46.03 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 -4.37 1.67 -0.13 -0.02 0.00 -1.26 -4.98 107.32 98.22 1nwb s GLY 42 Ca -0.05 0.24 -0.26 0.00 0.00 0.00 0.00 44.72 44.65 1nwb s GLY 42 CO 0.07 0.62 0.73 0.00 0.00 0.00 0.00 173.10 174.52 1nwb n SER 44 N -4.64 1.47 -4.52 0.00 7.64 -1.26 -4.86 113.62 107.46 1nwb n SER 44 Ca -0.09 0.05 -0.43 0.00 1.01 0.00 0.00 58.87 59.41 1nwb n SER 44 Cb 0.43 -0.19 -0.01 0.00 -1.01 0.00 0.00 64.21 63.43 1nwb n SER 44 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1nwb s GLY 45 N -4.99 1.84 -0.53 0.23 0.00 -1.26 -4.96 107.32 97.64 1nwb s GLY 45 Ca -0.10 -2.89 -0.27 0.00 0.00 0.00 0.00 44.72 41.46 1nwb s GLY 45 CO 0.14 2.40 1.09 -1.36 0.00 0.00 0.00 173.10 175.37 1nwb s PHE 46 N 3.34 2.74 0.51 1.90 0.08 -1.26 -4.18 117.98 121.11 1nwb s PHE 46 Ca 0.45 0.41 0.06 0.00 0.12 0.00 0.00 56.93 57.97 1nwb s PHE 46 Cb -0.00 -4.34 0.04 0.00 -0.57 0.00 0.00 43.02 38.15 1nwb s PHE 46 CO -0.01 -1.39 0.71 1.14 -0.10 0.00 0.00 175.22 175.57 1nwb s GLN 47 N 4.46 2.54 -0.17 0.44 0.00 -1.26 -4.90 119.66 120.77 1nwb s GLN 47 Ca 0.41 -1.19 -0.01 0.00 -0.00 0.00 0.00 55.36 54.57 1nwb s GLN 47 Cb -0.09 -2.63 -0.00 0.00 0.00 0.00 0.00 33.01 30.30 1nwb s GLN 47 CO 0.26 -0.62 -0.13 0.71 0.00 0.00 0.00 175.29 175.52 1nwb s TYR 48 N -2.60 2.83 0.59 9.60 1.51 -1.26 -3.78 117.35 124.24 1nwb s TYR 48 Ca 0.58 -1.08 -0.11 0.00 -1.01 0.00 0.00 57.07 55.45 1nwb s TYR 48 Cb -0.09 -1.95 -0.05 0.00 -0.11 0.00 0.00 41.96 39.77 1nwb s TYR 48 CO 0.37 -0.53 1.00 0.00 -1.11 0.00 0.00 175.55 175.28 1nwb s ALA 49 N 1.03 3.13 0.18 3.71 0.00 -1.26 -4.80 121.76 123.76 1nwb s ALA 49 Ca -0.01 -0.09 0.10 0.00 0.00 0.00 0.00 51.96 51.96 1nwb s ALA 49 Cb -0.15 -3.03 -0.04 0.00 0.00 0.00 0.00 23.12 19.90 1nwb s ALA 49 CO -0.03 -0.58 -0.17 -1.64 0.00 0.00 0.00 175.76 173.34 1nwb s MET 50 N -4.94 1.77 0.00 0.00 -1.94 -1.26 -4.36 119.30 108.56 1nwb s MET 50 Ca 0.55 -1.39 0.00 0.00 -1.71 0.00 0.00 55.69 53.14 1nwb s MET 50 Cb -0.11 -2.00 0.00 0.00 2.01 0.00 0.00 34.83 34.73 1nwb s MET 50 CO 0.49 0.42 0.00 0.41 -0.01 0.00 0.00 175.02 176.33 1nwb n GLY 51 N 0.22 -0.85 3.16 -0.03 0.00 -1.26 -5.07 105.19 101.36 1nwb n GLY 51 Ca -0.12 -1.00 -0.39 0.00 0.00 0.00 0.00 46.02 44.51 1nwb n GLY 51 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1nwb s PHE 52 N -2.00 3.50 -0.03 1.61 0.08 -1.26 -3.71 117.98 116.17 1nwb s PHE 52 Ca 0.00 -2.28 -0.29 0.00 0.12 0.00 0.00 56.93 54.48 1nwb s PHE 52 Cb 0.00 -3.36 0.09 0.00 -0.57 0.00 0.00 43.02 39.18 1nwb s PHE 52 CO 0.00 -0.94 0.79 -0.51 -0.10 0.00 0.00 175.22 174.46 1nwb s ASP 53 N 1.81 -0.51 -0.15 1.36 1.01 -1.26 -5.02 116.67 113.92 1nwb s ASP 53 Ca 0.11 0.36 -0.00 0.00 0.71 0.00 0.00 52.55 53.72 1nwb s ASP 53 Cb -0.22 0.46 0.00 0.00 1.01 0.00 0.00 42.92 44.16 1nwb s ASP 53 CO -0.03 -0.61 0.01 0.47 0.21 0.00 0.00 175.17 175.22 1nwb n ASP 54 N 0.39 -4.92 -3.12 0.27 9.92 -1.26 -4.67 116.55 113.16 1nwb n ASP 54 Ca -0.14 0.68 -0.06 0.00 -0.53 0.00 0.00 54.79 54.74 1nwb n ASP 54 Cb 0.60 -3.11 0.06 0.00 -0.64 0.00 0.00 41.12 38.03 1nwb n ASP 54 CO 0.00 0.00 0.00 1.07 0.13 0.00 0.00 177.20 178.40 1nwb n THR 55 N 0.31 0.00 -2.25 -3.53 5.66 -1.26 -4.92 114.28 108.29 1nwb n THR 55 Ca 0.00 0.00 -0.33 0.00 -3.05 0.00 0.00 64.05 60.68 1nwb n THR 55 Cb 0.01 -0.19 -0.01 0.00 -1.55 0.00 0.00 70.33 68.58 1nwb n THR 55 CO 0.00 0.00 0.00 -0.69 -3.05 0.00 0.00 175.07 171.33 1nwb s VAL 56 N -1.07 4.03 0.43 1.08 1.01 -1.26 -5.07 120.40 119.54 1nwb s VAL 56 Ca 0.13 1.02 0.07 0.00 0.00 0.00 0.00 61.98 63.20 1nwb s VAL 56 Cb -0.02 -3.50 -0.05 0.00 0.00 0.00 0.00 36.38 32.81 1nwb s VAL 56 CO 0.11 -0.51 0.13 -1.61 0.00 0.00 0.00 175.10 173.22 1nwb s GLU 57 N -3.91 2.15 -0.05 2.72 2.02 -1.26 -5.00 118.70 115.36 1nwb s GLU 57 Ca 0.63 -1.97 0.03 0.00 0.02 0.00 0.00 54.97 53.68 1nwb s GLU 57 Cb -0.14 -1.86 0.16 0.00 0.10 0.00 0.00 34.13 32.39 1nwb s GLU 57 CO 0.32 -0.14 0.80 -1.91 0.02 0.00 0.00 175.26 174.35 1nwb n GLU 58 N -1.19 1.74 -2.37 1.61 2.13 -1.26 -3.67 120.64 117.62 1nwb n GLU 58 Ca -0.03 -0.64 -0.03 0.00 0.66 0.00 0.00 57.16 57.11 1nwb n GLU 58 Cb 0.65 -1.61 0.05 0.00 0.27 0.00 0.00 31.44 30.80 1nwb n GLU 58 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1nwb n GLY 59 N 0.13 0.20 3.30 8.31 0.00 -1.26 -5.08 105.19 110.80 1nwb n GLY 59 Ca 0.06 -0.07 -0.32 0.00 0.00 0.00 0.00 46.02 45.69 1nwb n GLY 59 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1nwb s ASP 60 N -0.54 3.51 -1.09 1.61 1.01 -1.24 -4.77 116.67 115.16 1nwb s ASP 60 Ca 0.07 -0.44 -0.25 0.00 0.71 0.00 0.00 52.55 52.64 1nwb s ASP 60 Cb 0.20 -1.40 -0.15 0.00 1.01 0.00 0.00 42.92 42.58 1nwb s ASP 60 CO -0.05 0.18 2.05 -1.00 0.21 0.00 0.00 175.17 176.56 1nwb s HIS 61 N 0.23 1.56 -0.11 4.23 3.76 -1.23 -4.84 115.29 118.88 1nwb s HIS 61 Ca -0.12 1.41 -0.30 0.00 -0.15 0.00 0.00 55.06 55.90 1nwb s HIS 61 Cb -0.16 -3.66 -0.02 0.00 1.11 0.00 0.00 32.58 29.85 1nwb s HIS 61 CO 0.07 -1.02 1.18 0.54 -0.85 0.00 0.00 174.74 174.65 1nwb s VAL 62 N 13.93 4.38 -0.05 -0.90 0.11 -1.24 -3.39 120.40 133.24 1nwb s VAL 62 Ca 0.76 1.68 0.06 0.00 -2.93 0.00 0.00 61.98 61.55 1nwb s VAL 62 Cb -0.04 -4.08 -0.02 0.00 -1.53 0.00 0.00 36.38 30.71 1nwb s VAL 62 CO 0.14 -0.06 -0.23 0.12 -3.33 0.00 0.00 175.10 171.75 1nwb s PHE 63 N 2.66 2.47 0.24 1.54 5.36 0.51 -4.44 117.98 126.33 1nwb s PHE 63 Ca 0.53 -0.50 -0.18 0.00 -0.96 0.00 0.00 56.93 55.82 1nwb s PHE 63 Cb -0.22 -1.58 -0.08 0.00 -0.34 0.00 0.00 43.02 40.80 1nwb s PHE 63 CO 0.18 -0.07 0.71 -1.21 -1.46 0.00 0.00 175.22 173.37 1nwb s GLU 64 N -0.42 4.17 0.00 10.12 2.02 -1.26 -1.38 118.70 131.94 1nwb s GLU 64 Ca 0.04 0.79 0.00 0.00 0.02 0.00 0.00 54.97 55.82 1nwb s GLU 64 Cb -0.12 -2.77 0.00 0.00 0.10 0.00 0.00 34.13 31.34 1nwb s GLU 64 CO 0.01 0.34 0.00 0.66 0.02 0.00 0.00 175.26 176.29 1nwb n TYR 65 N 0.45 0.00 -1.16 1.61 4.01 -0.64 -4.97 117.16 116.45 1nwb n TYR 65 Ca -0.01 0.00 -0.35 0.00 -0.16 0.00 0.00 57.90 57.38 1nwb n TYR 65 Cb 0.52 0.00 -0.09 0.00 -0.31 0.00 0.00 39.34 39.45 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 0.00 1.83 -3.56 7.72 -0.08 -1.26 -3.52 116.55 117.69 1nwb n ASP 66 Ca 0.00 -2.58 -0.21 0.00 -1.51 0.00 0.00 54.79 50.49 1nwb n ASP 66 Cb 0.00 -1.13 0.08 0.00 2.34 0.00 0.00 41.12 42.41 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 5.24 -0.44 3.28 0.27 0.00 -1.26 -5.00 105.19 107.28 1nwb n GLY 67 Ca 0.46 0.18 -0.14 0.00 0.00 0.00 0.00 46.02 46.52 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 -3.36 0.05 -0.08 1.61 1.01 -1.23 -4.87 120.40 113.52 1nwb s VAL 68 Ca 0.30 -0.41 -0.10 0.00 0.00 0.00 0.00 61.98 61.77 1nwb s VAL 68 Cb -0.13 -0.70 -0.05 0.00 0.00 0.00 0.00 36.38 35.50 1nwb s VAL 68 CO 0.74 -0.23 0.23 -0.54 0.00 0.00 0.00 175.10 175.31 1nwb s LYS 69 N -1.41 3.63 0.01 2.72 1.02 -1.22 -1.62 119.74 122.86 1nwb s LYS 69 Ca -0.13 0.05 0.00 0.00 0.02 0.00 0.00 55.97 55.91 1nwb s LYS 69 Cb -0.04 -3.21 -0.01 0.00 -0.52 0.00 0.00 37.83 34.05 1nwb s LYS 69 CO 0.05 0.73 -0.01 0.08 -0.92 0.00 0.00 175.35 175.27 1nwb s VAL 70 N -0.98 0.06 0.05 3.17 1.01 -0.48 -2.20 120.40 121.04 1nwb s VAL 70 Ca 0.18 -0.24 -0.07 0.00 0.00 0.00 0.00 61.98 61.84 1nwb s VAL 70 Cb -0.13 -0.10 -0.01 0.00 0.00 0.00 0.00 36.38 36.14 1nwb s VAL 70 CO 0.07 -0.11 0.15 0.68 0.00 0.00 0.00 175.10 175.88 1nwb s VAL 71 N -0.37 0.13 -0.03 2.92 -7.23 -0.57 0.19 120.40 115.45 1nwb s VAL 71 Ca -0.04 -1.10 -0.02 0.00 -1.81 0.00 0.00 61.98 59.00 1nwb s VAL 71 Cb -0.03 -1.08 0.01 0.00 0.56 0.00 0.00 36.38 35.84 1nwb s VAL 71 CO -0.00 -0.61 0.08 -0.63 -0.31 0.00 0.00 175.10 173.63 1nwb s ILE 72 N -3.07 -0.01 0.93 -0.62 1.09 -1.22 -2.35 121.20 115.95 1nwb s ILE 72 Ca -0.01 0.03 -0.10 0.00 -1.10 0.00 0.00 60.65 59.47 1nwb s ILE 72 Cb 0.01 -0.12 0.15 0.00 -1.06 0.00 0.00 42.46 41.45 1nwb s ILE 72 CO -0.07 0.01 1.14 -1.81 -0.10 0.00 0.00 174.94 174.12 1nwb s ASP 73 N 0.19 2.78 0.43 3.58 1.01 -1.26 -3.50 116.67 119.90 1nwb s ASP 73 Ca -0.01 2.17 0.24 0.00 0.71 0.00 0.00 52.55 55.65 1nwb s ASP 73 Cb -0.02 -2.56 0.69 0.00 1.01 0.00 0.00 42.92 42.04 1nwb s ASP 73 CO -0.01 -3.19 1.72 1.55 0.21 0.00 0.00 175.17 175.46 1nwb h PRO 74 N -1.93 0.00 0.00 8.23 0.13 -1.97 -2.35 132.00 134.11 1nwb h PRO 74 Ca -0.44 0.00 -0.06 0.00 -0.87 0.00 0.00 66.00 64.63 1nwb h PRO 74 Cb 1.27 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.39 1nwb h PRO 74 CO 0.42 0.19 -0.60 0.74 -0.23 0.00 0.00 178.00 178.52 1nwb h PHE 75 N 0.00 0.00 0.00 1.56 0.04 -1.99 -3.24 116.94 113.31 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 0.90 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.05 1nwb h PHE 75 CO 0.00 0.25 -0.83 0.66 -0.60 0.00 0.00 178.31 177.79 1nwb h SER 76 N 0.00 0.00 -0.26 2.17 4.64 -1.86 -3.36 113.55 114.88 1nwb h SER 76 Ca -0.03 -0.09 0.04 0.00 -0.47 0.00 0.00 61.79 61.24 1nwb h SER 76 Cb 1.21 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 63.26 1nwb h SER 76 CO 0.03 0.05 -0.01 -0.03 -0.87 0.00 0.00 176.83 176.00 1nwb h MET 77 N 0.00 0.07 0.00 4.77 -1.53 -1.45 0.17 114.93 116.96 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 0.90 -0.02 0.00 0.00 -0.55 0.00 0.00 31.60 31.93 1nwb h MET 77 CO 0.00 0.05 0.00 -0.35 0.14 0.00 0.00 176.91 176.75 1nwb n PRO 78 N -5.16 0.75 -0.12 0.39 -0.04 -1.26 -1.61 135.00 127.94 1nwb n PRO 78 Ca -0.01 0.00 -0.19 0.00 -0.04 0.00 0.00 63.50 63.26 1nwb n PRO 78 Cb 0.14 -1.34 -0.11 0.00 -0.04 0.00 0.00 33.50 32.14 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 -0.84 0.00 -2.53 0.54 4.19 0.38 -4.63 117.16 114.26 1nwb n TYR 79 Ca 0.12 0.00 -0.24 0.00 3.31 0.00 0.00 57.90 61.10 1nwb n TYR 79 Cb 0.06 -0.94 0.00 0.00 0.49 0.00 0.00 39.34 38.95 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 -3.36 2.11 -3.35 2.97 0.24 0.02 -5.05 118.33 111.91 1nwb n VAL 80 Ca -0.45 -4.60 -0.38 0.00 -2.04 0.00 0.00 64.34 56.88 1nwb n VAL 80 Cb 0.95 -0.90 -0.06 0.00 -1.47 0.00 0.00 33.84 32.36 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 -3.45 6.71 -1.06 -1.34 4.22 -0.63 -4.34 114.94 115.04 1nwb s ASN 81 Ca 0.44 0.84 -0.17 0.00 -2.14 0.00 0.00 52.86 51.84 1nwb s ASN 81 Cb 0.41 -2.28 -0.01 0.00 1.28 0.00 0.00 41.25 40.65 1nwb s ASN 81 CO -0.14 0.06 0.76 0.61 -2.04 0.00 0.00 177.10 176.35 1nwb n GLY 82 N 3.00 -1.06 3.31 0.45 0.00 -1.21 -4.98 105.19 104.70 1nwb n GLY 82 Ca -0.08 0.48 -0.12 0.00 0.00 0.00 0.00 46.02 46.30 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 -3.75 -0.87 -2.64 4.61 0.00 -1.26 -4.92 120.51 111.67 1nwb n ALA 83 Ca -0.11 -1.39 -0.12 0.00 0.00 0.00 0.00 53.44 51.82 1nwb n ALA 83 Cb 0.59 1.11 -0.11 0.00 0.00 0.00 0.00 19.45 21.05 1nwb n ALA 83 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 1nwb s GLU 84 N -2.48 0.61 -0.08 0.00 -1.05 -1.20 -2.24 118.70 112.25 1nwb s GLU 84 Ca 0.22 -0.93 -0.02 0.00 -0.15 0.00 0.00 54.97 54.09 1nwb s GLU 84 Cb -0.02 -0.23 0.03 0.00 -0.44 0.00 0.00 34.13 33.47 1nwb s GLU 84 CO 0.16 0.02 0.02 -1.17 0.95 0.00 0.00 175.26 175.24 1nwb s LEU 85 N -2.04 0.56 -0.39 1.83 2.96 -1.13 -0.32 118.68 120.15 1nwb s LEU 85 Ca -0.03 -0.14 -0.17 0.00 -0.22 0.00 0.00 54.13 53.56 1nwb s LEU 85 Cb -0.05 -0.40 0.01 0.00 0.50 0.00 0.00 46.19 46.25 1nwb s LEU 85 CO -0.02 -0.22 0.45 -1.81 -1.32 0.00 0.00 176.35 173.43 1nwb s ASP 86 N 2.00 6.22 -0.16 3.68 1.11 0.17 -3.36 116.67 126.33 1nwb s ASP 86 Ca 0.04 -0.40 -0.24 0.00 0.18 0.00 0.00 52.55 52.13 1nwb s ASP 86 Cb -0.13 -2.23 -0.02 0.00 1.07 0.00 0.00 42.92 41.61 1nwb s ASP 86 CO -0.05 -0.51 0.78 -0.47 1.18 0.00 0.00 175.17 176.09 1nwb s TYR 87 N 2.21 3.43 0.06 4.23 6.14 -1.26 -2.42 117.35 129.74 1nwb s TYR 87 Ca 0.14 1.20 -0.07 0.00 0.64 0.00 0.00 57.07 58.99 1nwb s TYR 87 Cb -0.16 -2.95 -0.05 0.00 0.42 0.00 0.00 41.96 39.22 1nwb s TYR 87 CO 0.13 -0.18 0.33 0.08 0.64 0.00 0.00 175.55 176.55 1nwb s VAL 88 N 1.92 5.22 -0.21 3.14 1.01 0.51 -4.40 120.40 127.59 1nwb s VAL 88 Ca 0.37 0.18 -0.00 0.00 0.00 0.00 0.00 61.98 62.52 1nwb s VAL 88 Cb -0.17 -3.61 0.05 0.00 0.00 0.00 0.00 36.38 32.66 1nwb s VAL 88 CO 0.13 0.25 -0.04 -0.69 0.00 0.00 0.00 175.10 174.75 1nwb s VAL 89 N -1.43 1.21 0.00 2.92 1.01 -1.26 0.19 120.40 123.04 1nwb s VAL 89 Ca 0.33 -0.92 0.00 0.00 0.00 0.00 0.00 61.98 61.39 1nwb s VAL 89 Cb -0.13 -1.50 0.00 0.00 0.00 0.00 0.00 36.38 34.75 1nwb s VAL 89 CO 0.20 -0.05 0.00 -0.67 0.00 0.00 0.00 175.10 174.57 1nwb n ASP 90 N 4.81 0.32 0.16 3.32 2.03 -1.26 -4.93 116.55 120.99 1nwb n ASP 90 Ca -0.11 0.00 0.09 0.00 0.52 0.00 0.00 54.79 55.29 1nwb n ASP 90 Cb 0.46 0.00 0.50 0.00 -0.72 0.00 0.00 41.12 41.36 1nwb n ASP 90 CO 0.00 0.00 0.00 0.33 -1.92 0.00 0.00 177.20 175.61 1nwb n PHE 91 N 0.00 0.62 1.96 -0.67 7.35 -1.26 0.18 117.46 125.64 1nwb n PHE 91 Ca 0.00 0.33 0.11 0.00 -0.76 0.00 0.00 57.45 57.13 1nwb n PHE 91 Cb 0.00 -0.95 0.66 0.00 0.35 0.00 0.00 39.48 39.54 1nwb n PHE 91 CO 0.00 0.00 0.00 -0.12 -0.76 0.00 0.00 176.76 175.88 1nwb n MET 92 N -2.17 1.04 -1.26 -4.13 1.56 -1.26 -4.85 117.12 106.04 1nwb n MET 92 Ca -0.01 -0.06 -0.11 0.00 -0.27 0.00 0.00 57.70 57.25 1nwb n MET 92 Cb 0.14 -1.36 -0.05 0.00 2.15 0.00 0.00 33.22 34.10 1nwb n MET 92 CO 0.00 0.00 0.00 0.41 -0.73 0.00 0.00 175.97 175.65 1nwb n GLY 93 N 0.87 1.02 0.00 -5.12 0.00 0.13 -4.19 105.19 97.89 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 0.18 1.27 3.67 -0.02 0.00 -1.25 -4.91 105.19 104.14 1nwb n GLY 94 Ca -0.11 -0.54 -0.42 0.00 0.00 0.00 0.00 46.02 44.95 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 2.06 -0.36 -0.02 0.00 0.50 -4.86 107.32 104.64 1nwb s GLY 95 Ca 0.00 0.23 -0.19 0.00 0.00 0.00 0.00 44.72 44.76 1nwb s GLY 95 CO 0.00 1.97 0.54 -1.36 0.00 0.00 0.00 173.10 174.25 1nwb s PHE 96 N 2.48 3.16 -0.12 1.90 0.08 -1.26 0.19 117.98 124.42 1nwb s PHE 96 Ca 0.45 0.15 0.02 0.00 0.12 0.00 0.00 56.93 57.67 1nwb s PHE 96 Cb -0.17 -3.01 0.01 0.00 -0.57 0.00 0.00 43.02 39.29 1nwb s PHE 96 CO 0.12 -0.60 -0.19 0.99 -0.10 0.00 0.00 175.22 175.44 1nwb s THR 97 N 2.48 1.76 -0.15 0.64 2.01 -1.02 -4.64 115.64 116.72 1nwb s THR 97 Ca 0.20 -0.81 -0.03 0.00 0.31 0.00 0.00 61.69 61.36 1nwb s THR 97 Cb -0.15 -1.57 -0.02 0.00 0.01 0.00 0.00 72.50 70.76 1nwb s THR 97 CO 0.14 0.49 -0.06 -0.51 -0.69 0.00 0.00 174.62 174.00 1nwb s ILE 98 N 0.81 3.69 -0.13 1.82 1.10 -1.26 0.45 121.20 127.68 1nwb s ILE 98 Ca -0.09 -0.43 -0.04 0.00 -0.51 0.00 0.00 60.65 59.58 1nwb s ILE 98 Cb -0.16 -2.61 -0.04 0.00 0.15 0.00 0.00 42.46 39.81 1nwb s ILE 98 CO 0.00 0.49 0.04 -0.13 -2.11 0.00 0.00 174.94 173.23 1nwb s ARG 99 N 0.44 3.41 -0.07 3.50 0.52 0.57 -4.95 118.95 122.36 1nwb s ARG 99 Ca -0.05 -0.35 0.02 0.00 -0.52 0.00 0.00 55.73 54.83 1nwb s ARG 99 Cb -0.15 -2.99 0.02 0.00 0.52 0.00 0.00 34.95 32.35 1nwb s ARG 99 CO 0.03 0.55 -0.11 1.21 0.02 0.00 0.00 175.30 177.01 1nwb s ASN 100 N -0.45 1.78 0.00 0.23 3.84 -1.26 -3.28 114.94 115.81 1nwb s ASN 100 Ca 0.09 -0.29 0.24 0.00 0.21 0.00 0.00 52.86 53.11 1nwb s ASN 100 Cb -0.12 -0.80 1.44 0.00 -0.55 0.00 0.00 41.25 41.21 1nwb s ASN 100 CO 0.02 0.00 1.80 -0.81 -2.79 0.00 0.00 177.10 175.32