#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 1.44 -2.98 2.12 6.02 -1.26 -4.91 117.38 117.82 1nwb n GLN 2 Ca 0.00 0.28 -0.41 0.00 -0.01 0.00 0.00 57.00 56.86 1nwb n GLN 2 Cb 0.00 -3.17 -0.05 0.00 1.02 0.00 0.00 30.24 28.04 1nwb n GLN 2 CO 0.00 0.00 0.00 -1.21 -1.01 0.00 0.00 177.06 174.84 1nwb s GLU 3 N 7.18 4.22 0.43 -1.09 2.02 -1.26 -5.05 118.70 125.16 1nwb s GLU 3 Ca 1.02 0.83 0.06 0.00 0.02 0.00 0.00 54.97 56.90 1nwb s GLU 3 Cb -0.37 -3.60 -0.06 0.00 0.10 0.00 0.00 34.13 30.20 1nwb s GLU 3 CO 0.34 -0.37 0.04 -0.65 0.02 0.00 0.00 175.26 174.64 1nwb s GLN 4 N 2.33 2.05 1.08 1.61 -0.21 -1.26 -5.07 119.66 120.18 1nwb s GLN 4 Ca 0.33 -2.13 -0.15 0.00 0.02 0.00 0.00 55.36 53.43 1nwb s GLN 4 Cb -0.16 -1.68 0.13 0.00 1.00 0.00 0.00 33.01 32.31 1nwb s GLN 4 CO 0.10 -0.13 0.41 0.00 -2.12 0.00 0.00 175.29 173.55 1nwb n ALA 5 N -1.08 -3.24 -2.76 6.09 0.00 -1.26 -5.00 120.51 113.27 1nwb n ALA 5 Ca -0.07 -1.04 -0.32 0.00 0.00 0.00 0.00 53.44 52.01 1nwb n ALA 5 Cb 0.67 -1.75 -0.07 0.00 0.00 0.00 0.00 19.45 18.30 1nwb n ALA 5 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 177.50 176.36 1nwb s GLN 6 N -3.79 2.93 -0.59 0.00 0.74 -1.26 -4.94 119.66 112.75 1nwb s GLN 6 Ca 0.60 -0.59 -0.20 0.00 0.05 0.00 0.00 55.36 55.22 1nwb s GLN 6 Cb -0.18 -2.76 0.08 0.00 1.10 0.00 0.00 33.01 31.25 1nwb s GLN 6 CO 0.66 0.61 0.76 1.14 -0.55 0.00 0.00 175.29 177.91 1nwb s GLN 7 N -1.94 3.09 0.72 1.67 -2.07 -1.26 -4.02 119.66 115.85 1nwb s GLN 7 Ca 0.24 -1.07 -0.11 0.00 -1.82 0.00 0.00 55.36 52.61 1nwb s GLN 7 Cb -0.12 -4.21 0.02 0.00 -1.09 0.00 0.00 33.01 27.61 1nwb s GLN 7 CO 0.16 -1.53 1.07 -0.06 -1.32 0.00 0.00 175.29 173.61 1nwb s PHE 8 N 3.05 2.93 -0.36 9.60 0.08 -1.26 -4.98 117.98 127.04 1nwb s PHE 8 Ca 0.16 1.46 -0.28 0.00 0.12 0.00 0.00 56.93 58.39 1nwb s PHE 8 Cb -0.21 -2.94 0.02 0.00 -0.57 0.00 0.00 43.02 39.32 1nwb s PHE 8 CO 0.09 -1.43 1.01 0.42 -0.10 0.00 0.00 175.22 175.22 1nwb s ILE 9 N -3.00 4.51 -0.24 0.64 -1.09 -1.26 -4.99 121.20 115.77 1nwb s ILE 9 Ca 0.59 1.43 -0.15 0.00 -2.23 0.00 0.00 60.65 60.29 1nwb s ILE 9 Cb -0.15 -4.40 0.07 0.00 -1.58 0.00 0.00 42.46 36.40 1nwb s ILE 9 CO 0.55 -0.57 0.60 0.12 -1.23 0.00 0.00 174.94 174.41 1nwb s PHE 10 N 3.67 -0.87 -0.11 3.97 5.36 -1.26 -1.65 117.98 127.09 1nwb s PHE 10 Ca 0.42 1.81 0.01 0.00 -0.96 0.00 0.00 56.93 58.21 1nwb s PHE 10 Cb -0.11 0.46 0.02 0.00 -0.34 0.00 0.00 43.02 43.04 1nwb s PHE 10 CO 0.19 -0.44 -0.14 0.15 -1.46 0.00 0.00 175.22 173.51 1nwb s LYS 11 N 1.34 2.16 -0.11 10.12 -0.14 -1.24 -5.07 119.74 126.80 1nwb s LYS 11 Ca -0.08 -0.53 -0.04 0.00 -1.36 0.00 0.00 55.97 53.96 1nwb s LYS 11 Cb -0.06 -1.88 -0.04 0.00 -1.68 0.00 0.00 37.83 34.18 1nwb s LYS 11 CO -0.14 -0.10 0.04 0.54 -0.76 0.00 0.00 175.35 174.93 1nwb s VAL 12 N 1.10 4.63 0.56 3.17 0.11 -1.26 -3.02 120.40 125.68 1nwb s VAL 12 Ca -0.04 -0.12 -0.20 0.00 -2.93 0.00 0.00 61.98 58.69 1nwb s VAL 12 Cb -0.14 -2.99 -0.06 0.00 -1.53 0.00 0.00 36.38 31.66 1nwb s VAL 12 CO -0.03 0.58 1.02 0.35 -3.33 0.00 0.00 175.10 173.69 1nwb n THR 13 N 2.41 3.42 -0.16 5.04 -2.24 -1.07 -4.64 114.28 117.03 1nwb n THR 13 Ca -0.19 -0.50 0.20 0.00 -2.27 0.00 0.00 64.05 61.30 1nwb n THR 13 Cb 0.54 -1.22 0.58 0.00 -2.10 0.00 0.00 70.33 68.13 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 0.84 0.25 -0.64 3.42 3.32 -1.98 0.48 116.42 122.11 1nwb h ASP 14 Ca -0.48 0.02 -0.07 0.00 0.02 0.00 0.00 57.03 56.52 1nwb h ASP 14 Cb 1.35 -0.03 -0.03 0.00 0.22 0.00 0.00 39.33 40.85 1nwb h ASP 14 CO 0.53 0.11 0.12 0.50 -1.72 0.00 0.00 179.24 178.78 1nwb h LYS 15 N 0.26 1.06 -0.07 3.56 3.64 -1.88 1.43 116.57 124.57 1nwb h LYS 15 Ca 0.39 -0.28 -0.01 0.00 -1.27 0.00 0.00 60.65 59.48 1nwb h LYS 15 Cb 1.15 -0.13 -0.00 0.00 -0.41 0.00 0.00 32.23 32.84 1nwb h LYS 15 CO -0.10 0.97 0.00 0.00 -2.27 0.00 0.00 179.45 178.06 1nwb h ALA 16 N 1.04 0.09 0.22 5.00 0.00 -0.32 0.80 119.26 126.10 1nwb h ALA 16 Ca 0.20 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 1nwb h ALA 16 Cb 0.42 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.19 1nwb h ALA 16 CO 0.01 -0.24 -0.11 0.28 0.00 0.00 0.00 179.25 179.20 1nwb h VAL 17 N -0.16 0.86 -0.78 0.00 2.07 -0.85 -2.66 116.25 114.73 1nwb h VAL 17 Ca 0.02 -0.55 0.19 0.00 0.82 0.00 0.00 66.70 67.18 1nwb h VAL 17 Cb 0.33 1.17 -0.05 0.00 -1.52 0.00 0.00 31.29 31.23 1nwb h VAL 17 CO 0.00 0.12 0.54 -0.08 0.02 0.00 0.00 177.57 178.17 1nwb h GLU 18 N -0.58 0.23 -0.45 1.57 4.81 0.20 0.39 114.58 120.75 1nwb h GLU 18 Ca -0.03 -0.01 -0.06 0.00 -0.13 0.00 0.00 59.36 59.13 1nwb h GLU 18 Cb 0.42 -0.05 -0.02 0.00 0.63 0.00 0.00 28.75 29.73 1nwb h GLU 18 CO 0.05 0.15 0.04 1.49 -0.73 0.00 0.00 179.01 180.01 1nwb h GLU 19 N 0.24 0.71 -0.16 1.92 4.57 -0.50 -0.75 114.58 120.61 1nwb h GLU 19 Ca 0.39 -0.16 -0.09 0.00 -1.18 0.00 0.00 59.36 58.31 1nwb h GLU 19 Cb 1.17 -0.10 -0.01 0.00 -0.16 0.00 0.00 28.75 29.65 1nwb h GLU 19 CO -0.09 0.70 -0.31 0.82 -1.18 0.00 0.00 179.01 178.94 1nwb h ILE 20 N 0.67 1.27 -0.33 2.32 1.08 0.06 0.28 117.51 122.86 1nwb h ILE 20 Ca 0.14 -1.32 -0.17 0.00 -0.39 0.00 0.00 64.86 63.13 1nwb h ILE 20 Cb 0.36 1.50 -0.00 0.00 -3.07 0.00 0.00 36.82 35.61 1nwb h ILE 20 CO 0.01 0.40 -0.45 0.11 -0.69 0.00 0.00 178.15 177.53 1nwb h LYS 21 N 0.28 0.88 0.06 2.37 1.57 -0.83 -1.18 116.57 119.72 1nwb h LYS 21 Ca 0.04 -0.51 -0.00 0.00 -1.87 0.00 0.00 60.65 58.30 1nwb h LYS 21 Cb 0.70 0.04 0.00 0.00 0.08 0.00 0.00 32.23 33.05 1nwb h LYS 21 CO 0.05 1.15 -0.03 -0.22 -0.57 0.00 0.00 179.45 179.84 1nwb h LYS 22 N 0.67 -0.08 -0.94 3.15 3.64 -0.82 0.34 116.57 122.54 1nwb h LYS 22 Ca 0.04 0.01 0.15 0.00 -1.27 0.00 0.00 60.65 59.57 1nwb h LYS 22 Cb 1.05 0.02 -0.09 0.00 -0.41 0.00 0.00 32.23 32.79 1nwb h LYS 22 CO 0.11 0.35 0.56 0.28 -2.27 0.00 0.00 179.45 178.47 1nwb h VAL 23 N -0.53 0.79 -0.26 2.00 2.07 -0.48 0.11 116.25 119.97 1nwb h VAL 23 Ca -0.01 -0.27 -0.20 0.00 0.82 0.00 0.00 66.70 67.04 1nwb h VAL 23 Cb 0.46 -0.07 0.00 0.00 -1.52 0.00 0.00 31.29 30.17 1nwb h VAL 23 CO 0.01 0.15 -0.61 0.00 0.02 0.00 0.00 177.57 177.14 1nwb h ALA 24 N 1.57 0.42 -0.01 1.67 0.00 -1.09 -2.68 119.26 119.14 1nwb h ALA 24 Ca 0.51 -0.54 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1nwb h ALA 24 Cb 0.66 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 18.39 1nwb h ALA 24 CO -0.33 0.68 0.20 1.96 0.00 0.00 0.00 179.25 181.76 1nwb h GLN 25 N 0.64 0.00 0.00 0.00 1.08 0.23 0.91 115.11 117.97 1nwb h GLN 25 Ca -0.00 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 1nwb h GLN 25 Cb 1.23 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.66 1nwb h GLN 25 CO 0.13 0.00 -1.20 -1.91 -0.95 0.00 0.00 178.83 174.91 1nwb n GLU 26 N -2.99 0.54 -0.33 1.46 2.13 -0.58 -3.83 120.64 117.04 1nwb n GLU 26 Ca -0.02 0.03 0.07 0.00 0.66 0.00 0.00 57.16 57.90 1nwb n GLU 26 Cb 0.25 -1.71 0.23 0.00 0.27 0.00 0.00 31.44 30.48 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 -2.42 3.56 -2.75 4.31 3.02 0.27 -4.93 115.26 116.32 1nwb n ASN 27 Ca -0.00 -2.32 -0.19 0.00 -0.03 0.00 0.00 54.58 52.04 1nwb n ASN 27 Cb 0.53 -0.39 0.00 0.00 -0.61 0.00 0.00 39.78 39.31 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 0.47 -4.92 -4.91 6.41 2.85 0.13 -4.95 115.26 110.33 1nwb n ASN 28 Ca 0.17 -0.09 -0.32 0.00 -0.11 0.00 0.00 54.58 54.24 1nwb n ASN 28 Cb 0.64 -4.08 -0.04 0.00 1.24 0.00 0.00 39.78 37.53 1nwb n ASN 28 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1nwb s ILE 29 N -2.92 5.38 0.00 -1.44 1.01 0.58 -4.99 121.20 118.82 1nwb s ILE 29 Ca 0.15 -0.24 0.00 0.00 0.00 0.00 0.00 60.65 60.56 1nwb s ILE 29 Cb -0.07 -3.60 0.00 0.00 0.01 0.00 0.00 42.46 38.80 1nwb s ILE 29 CO 0.19 0.20 0.68 -0.62 0.00 0.00 0.00 174.94 175.38 1nwb n GLU 30 N 0.53 1.21 -2.93 2.79 1.02 -1.26 -4.06 120.64 117.92 1nwb n GLU 30 Ca -0.07 -0.90 -0.14 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 31.15 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 -0.23 -1.36 -4.76 1.62 6.94 -1.26 -4.90 115.26 111.32 1nwb n ASN 31 Ca 0.00 -3.19 -0.40 0.00 -0.02 0.00 0.00 54.58 50.97 1nwb n ASN 31 Cb 0.29 0.81 -0.04 0.00 -2.36 0.00 0.00 39.78 38.47 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 -0.41 4.66 -0.34 -0.53 0.04 -1.26 -4.81 135.00 132.34 1nwb s PRO 32 Ca 0.32 1.76 -0.10 0.00 0.04 0.00 0.00 61.00 63.02 1nwb s PRO 32 Cb 0.25 -3.21 0.01 0.00 0.04 0.00 0.00 34.50 31.59 1nwb s PRO 32 CO -0.14 0.23 0.18 0.42 0.04 0.00 0.00 177.00 177.73 1nwb s ILE 33 N -1.07 4.57 -0.40 0.56 1.01 -1.21 -2.77 121.20 121.90 1nwb s ILE 33 Ca 0.45 -0.64 -0.19 0.00 0.00 0.00 0.00 60.65 60.26 1nwb s ILE 33 Cb -0.31 -3.44 0.01 0.00 0.01 0.00 0.00 42.46 38.73 1nwb s ILE 33 CO 0.39 -0.08 0.57 -0.22 0.00 0.00 0.00 174.94 175.61 1nwb s LEU 34 N 1.58 4.46 -0.21 2.97 2.96 -0.70 -2.09 118.68 127.65 1nwb s LEU 34 Ca 0.03 -0.21 -0.08 0.00 -0.22 0.00 0.00 54.13 53.65 1nwb s LEU 34 Cb -0.18 -2.65 -0.04 0.00 0.50 0.00 0.00 46.19 43.82 1nwb s LEU 34 CO 0.06 -0.63 0.09 -0.60 -1.32 0.00 0.00 176.35 173.95 1nwb s ARG 35 N 2.58 3.93 -0.33 1.98 3.52 -1.26 -0.52 118.95 128.85 1nwb s ARG 35 Ca 0.20 -0.36 -0.20 0.00 -0.13 0.00 0.00 55.73 55.24 1nwb s ARG 35 Cb -0.15 -3.32 -0.00 0.00 -1.56 0.00 0.00 34.95 29.92 1nwb s ARG 35 CO 0.16 0.12 0.63 0.42 -0.81 0.00 0.00 175.30 175.82 1nwb s ILE 36 N 0.82 4.91 0.13 4.11 1.09 -0.67 -4.54 121.20 127.05 1nwb s ILE 36 Ca 0.05 0.72 0.06 0.00 -1.10 0.00 0.00 60.65 60.38 1nwb s ILE 36 Cb -0.13 -4.04 -0.04 0.00 -1.06 0.00 0.00 42.46 37.19 1nwb s ILE 36 CO 0.02 -0.22 -0.15 -0.60 -0.10 0.00 0.00 174.94 173.89 1nwb s ARG 37 N 2.66 1.08 -0.27 2.79 3.52 -1.26 -4.02 118.95 123.45 1nwb s ARG 37 Ca 0.25 -1.28 -0.14 0.00 -0.13 0.00 0.00 55.73 54.43 1nwb s ARG 37 Cb -0.15 -1.00 -0.04 0.00 -1.56 0.00 0.00 34.95 32.20 1nwb s ARG 37 CO 0.13 0.20 0.32 0.08 -0.81 0.00 0.00 175.30 175.22 1nwb s VAL 38 N -2.12 5.21 -0.04 7.11 1.01 -1.26 -4.05 120.40 126.26 1nwb s VAL 38 Ca 0.10 0.47 -0.05 0.00 0.00 0.00 0.00 61.98 62.50 1nwb s VAL 38 Cb -0.05 -3.65 0.01 0.00 0.00 0.00 0.00 36.38 32.69 1nwb s VAL 38 CO 0.04 0.19 0.13 0.54 0.00 0.00 0.00 175.10 176.00 1nwb s VAL 39 N 1.93 0.01 -0.93 2.92 0.11 -1.26 -5.07 120.40 118.12 1nwb s VAL 39 Ca 0.13 -0.10 -0.24 0.00 -2.93 0.00 0.00 61.98 58.84 1nwb s VAL 39 Cb -0.16 -0.23 0.00 0.00 -1.53 0.00 0.00 36.38 34.47 1nwb s VAL 39 CO 0.10 -0.06 1.68 -2.16 -3.33 0.00 0.00 175.10 171.33 1nwb s PRO 40 N -0.13 3.07 0.13 1.54 0.04 -1.26 -4.07 135.00 134.32 1nwb s PRO 40 Ca -0.02 -0.61 -0.27 0.00 0.04 0.00 0.00 61.00 60.14 1nwb s PRO 40 Cb -0.02 -5.10 -0.07 0.00 0.04 0.00 0.00 34.50 29.35 1nwb s PRO 40 CO 0.00 -2.74 1.46 0.78 0.04 0.00 0.00 177.00 176.55 1nwb h GLY 41 N 15.19 -1.12 0.00 0.56 0.00 -1.76 -3.48 103.07 112.46 1nwb h GLY 41 Ca 0.10 0.84 0.00 0.00 0.00 0.00 0.00 47.33 48.27 1nwb h GLY 41 CO 1.31 -0.12 0.00 0.61 0.00 0.00 0.00 176.54 178.34 1nwb n GLY 42 N -1.23 0.48 0.22 4.60 0.00 -1.23 -4.78 105.19 103.24 1nwb n GLY 42 Ca 0.01 -1.20 -0.01 0.00 0.00 0.00 0.00 46.02 44.82 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 0.23 0.92 -4.19 0.00 0.02 -1.99 -3.47 113.55 105.07 1nwb h SER 44 Ca 0.03 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.99 1nwb h SER 44 Cb 0.65 -0.19 0.00 0.00 0.14 0.00 0.00 62.40 62.99 1nwb h SER 44 CO 0.05 0.60 0.00 0.61 -1.14 0.00 0.00 176.83 176.94 1nwb n GLY 45 N -1.40 4.32 3.55 -3.77 0.00 -0.90 -5.02 105.19 101.98 1nwb n GLY 45 Ca 0.13 -1.46 -0.41 0.00 0.00 0.00 0.00 46.02 44.29 1nwb n GLY 45 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1nwb s PHE 46 N -2.10 2.37 0.06 1.61 0.08 -1.26 -3.58 117.98 115.16 1nwb s PHE 46 Ca 0.00 -0.32 0.02 0.00 0.12 0.00 0.00 56.93 56.74 1nwb s PHE 46 Cb 0.00 -4.64 -0.03 0.00 -0.57 0.00 0.00 43.02 37.78 1nwb s PHE 46 CO 0.00 -2.02 -0.07 -0.65 -0.10 0.00 0.00 175.22 172.38 1nwb s GLN 47 N 5.44 0.60 -0.25 0.44 -0.21 -1.26 -4.91 119.66 119.51 1nwb s GLN 47 Ca 0.38 -0.94 -0.29 0.00 0.02 0.00 0.00 55.36 54.54 1nwb s GLN 47 Cb -0.06 -0.21 0.01 0.00 1.00 0.00 0.00 33.01 33.76 1nwb s GLN 47 CO 0.07 0.01 1.11 0.71 -2.12 0.00 0.00 175.29 175.07 1nwb s TYR 48 N -2.17 3.14 0.59 0.91 2.02 -1.26 -4.39 117.35 116.18 1nwb s TYR 48 Ca -0.03 1.25 -0.11 0.00 -0.37 0.00 0.00 57.07 57.81 1nwb s TYR 48 Cb -0.05 -3.50 -0.05 0.00 -0.40 0.00 0.00 41.96 37.97 1nwb s TYR 48 CO -0.02 -0.89 0.99 0.00 -1.57 0.00 0.00 175.55 174.07 1nwb s ALA 49 N 3.49 3.13 0.49 3.71 0.00 -1.26 -4.73 121.76 126.61 1nwb s ALA 49 Ca 0.47 -0.09 0.07 0.00 0.00 0.00 0.00 51.96 52.41 1nwb s ALA 49 Cb -0.15 -3.03 0.02 0.00 0.00 0.00 0.00 23.12 19.96 1nwb s ALA 49 CO 0.12 -0.57 0.45 -1.64 0.00 0.00 0.00 175.76 174.12 1nwb s MET 50 N -4.94 2.38 0.00 0.00 -1.94 -1.26 -4.33 119.30 109.20 1nwb s MET 50 Ca 0.55 -1.76 -0.05 0.00 -1.71 0.00 0.00 55.69 52.72 1nwb s MET 50 Cb -0.11 -2.30 0.02 0.00 2.01 0.00 0.00 34.83 34.45 1nwb s MET 50 CO 0.49 -0.48 0.23 0.41 -0.01 0.00 0.00 175.02 175.67 1nwb n GLY 51 N -1.74 0.64 2.76 -0.03 0.00 -1.26 -5.04 105.19 100.51 1nwb n GLY 51 Ca 0.03 -0.88 -0.17 0.00 0.00 0.00 0.00 46.02 45.00 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 -3.18 0.12 0.42 1.61 -0.71 -1.26 -4.25 117.98 110.73 1nwb s PHE 52 Ca 0.05 0.11 0.04 0.00 -1.04 0.00 0.00 56.93 56.09 1nwb s PHE 52 Cb -0.00 -0.34 -0.04 0.00 -1.21 0.00 0.00 43.02 41.43 1nwb s PHE 52 CO 0.00 -0.13 0.06 -0.51 -1.34 0.00 0.00 175.22 173.30 1nwb s ASP 53 N 1.29 3.26 -0.42 1.98 1.11 -0.89 -4.92 116.67 118.08 1nwb s ASP 53 Ca -0.06 -1.55 0.09 0.00 0.18 0.00 0.00 52.55 51.21 1nwb s ASP 53 Cb -0.13 0.23 0.30 0.00 1.07 0.00 0.00 42.92 44.39 1nwb s ASP 53 CO -0.03 -0.76 0.66 0.47 1.18 0.00 0.00 175.17 176.70 1nwb n ASP 54 N -1.10 1.17 -3.57 0.27 8.00 -1.26 -3.29 116.55 116.77 1nwb n ASP 54 Ca -0.09 -2.98 0.03 0.00 0.71 0.00 0.00 54.79 52.46 1nwb n ASP 54 Cb 0.66 -0.63 -0.00 0.00 -0.02 0.00 0.00 41.12 41.13 1nwb n ASP 54 CO 0.00 0.00 0.00 0.28 -0.39 0.00 0.00 177.20 177.09 1nwb s THR 55 N -2.08 0.00 0.09 -3.53 -1.32 -1.26 -5.16 115.64 102.38 1nwb s THR 55 Ca 0.39 -0.01 0.03 0.00 -1.21 0.00 0.00 61.69 60.88 1nwb s THR 55 Cb 0.25 -1.86 -0.04 0.00 -1.51 0.00 0.00 72.50 69.34 1nwb s THR 55 CO -0.09 0.00 -0.08 -0.69 -2.21 0.00 0.00 174.62 171.54 1nwb s VAL 56 N -2.03 0.78 0.48 5.08 1.01 -1.26 -5.02 120.40 119.44 1nwb s VAL 56 Ca 0.14 -1.64 0.06 0.00 0.00 0.00 0.00 61.98 60.54 1nwb s VAL 56 Cb 0.07 -1.33 0.02 0.00 0.00 0.00 0.00 36.38 35.14 1nwb s VAL 56 CO -0.06 -0.63 0.66 -1.61 0.00 0.00 0.00 175.10 173.46 1nwb s GLU 57 N -2.92 2.68 -0.10 2.72 2.02 -1.26 -4.98 118.70 116.87 1nwb s GLU 57 Ca 0.05 -1.10 0.03 0.00 0.02 0.00 0.00 54.97 53.97 1nwb s GLU 57 Cb -0.01 -2.65 0.22 0.00 0.10 0.00 0.00 34.13 31.79 1nwb s GLU 57 CO -0.01 -0.48 1.03 -1.91 0.02 0.00 0.00 175.26 173.91 1nwb n GLU 58 N -2.06 1.83 0.00 1.61 2.13 -1.26 -4.21 120.64 118.68 1nwb n GLU 58 Ca 0.08 -0.91 0.00 0.00 0.66 0.00 0.00 57.16 56.99 1nwb n GLU 58 Cb 0.59 -1.57 0.00 0.00 0.27 0.00 0.00 31.44 30.73 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 0.12 -1.83 3.28 8.31 0.00 -1.26 -4.67 105.19 109.13 1nwb n GLY 59 Ca 0.12 0.79 -0.27 0.00 0.00 0.00 0.00 46.02 46.66 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 2.69 -0.74 1.61 -1.08 -1.26 -4.82 116.67 113.06 1nwb s ASP 60 Ca 0.00 -0.55 -0.25 0.00 -0.52 0.00 0.00 52.55 51.22 1nwb s ASP 60 Cb 0.00 -0.23 -0.21 0.00 -1.46 0.00 0.00 42.92 41.02 1nwb s ASP 60 CO 0.00 0.18 1.88 1.57 0.52 0.00 0.00 175.17 179.32 1nwb n HIS 61 N 1.77 1.45 -2.36 -5.34 -0.00 -0.03 -4.59 115.22 106.13 1nwb n HIS 61 Ca -0.17 -1.09 -0.42 0.00 -0.00 0.00 0.00 57.72 56.03 1nwb n HIS 61 Cb 0.53 -1.87 -0.02 0.00 -0.00 0.00 0.00 29.99 28.62 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 9.35 3.84 0.03 3.57 0.11 -1.26 -2.85 120.40 133.19 1nwb s VAL 62 Ca 0.68 0.80 0.07 0.00 -2.93 0.00 0.00 61.98 60.59 1nwb s VAL 62 Cb 0.07 -4.30 -0.03 0.00 -1.53 0.00 0.00 36.38 30.59 1nwb s VAL 62 CO 0.19 -0.93 -0.18 0.12 -3.33 0.00 0.00 175.10 170.97 1nwb s PHE 63 N 5.79 2.57 0.11 1.54 5.36 -0.35 -4.81 117.98 128.18 1nwb s PHE 63 Ca 0.58 -0.25 -0.21 0.00 -0.96 0.00 0.00 56.93 56.09 1nwb s PHE 63 Cb -0.12 -1.49 -0.07 0.00 -0.34 0.00 0.00 43.02 41.00 1nwb s PHE 63 CO 0.29 0.23 0.63 -1.21 -1.46 0.00 0.00 175.22 173.71 1nwb s GLU 64 N -1.31 4.30 0.00 10.12 2.02 -1.26 -2.24 118.70 130.33 1nwb s GLU 64 Ca 0.14 0.85 0.00 0.00 0.02 0.00 0.00 54.97 55.98 1nwb s GLU 64 Cb -0.10 -3.22 0.00 0.00 0.10 0.00 0.00 34.13 30.90 1nwb s GLU 64 CO 0.04 0.61 0.00 0.66 0.02 0.00 0.00 175.26 176.59 1nwb n TYR 65 N 1.62 0.00 -0.99 1.61 4.01 -0.30 -4.99 117.16 118.12 1nwb n TYR 65 Ca -0.09 0.00 -0.42 0.00 -0.16 0.00 0.00 57.90 57.23 1nwb n TYR 65 Cb 0.50 0.00 -0.08 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 -1.44 1.98 -2.09 7.72 2.03 -1.26 -3.39 116.55 120.10 1nwb n ASP 66 Ca 0.00 -2.61 -0.13 0.00 0.52 0.00 0.00 54.79 52.57 1nwb n ASP 66 Cb 0.00 -0.96 0.04 0.00 -0.72 0.00 0.00 41.12 39.48 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 4.82 0.14 3.26 0.27 0.00 -1.26 -5.03 105.19 107.39 1nwb n GLY 67 Ca 0.48 -0.20 -0.13 0.00 0.00 0.00 0.00 46.02 46.18 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 -3.13 0.06 -0.04 1.61 1.01 -1.22 -4.83 120.40 113.86 1nwb s VAL 68 Ca 0.29 -0.53 -0.01 0.00 0.00 0.00 0.00 61.98 61.73 1nwb s VAL 68 Cb -0.13 -0.76 -0.04 0.00 0.00 0.00 0.00 36.38 35.45 1nwb s VAL 68 CO 0.36 -0.29 0.05 -0.54 0.00 0.00 0.00 175.10 174.68 1nwb s LYS 69 N -1.84 3.05 0.05 2.72 1.02 -1.12 -1.15 119.74 122.48 1nwb s LYS 69 Ca -0.10 -0.44 0.01 0.00 0.02 0.00 0.00 55.97 55.46 1nwb s LYS 69 Cb -0.03 -2.85 -0.03 0.00 -0.52 0.00 0.00 37.83 34.39 1nwb s LYS 69 CO 0.01 0.68 -0.05 0.08 -0.92 0.00 0.00 175.35 175.15 1nwb s VAL 70 N -1.07 0.36 0.01 3.17 1.01 -0.95 -1.72 120.40 121.20 1nwb s VAL 70 Ca 0.19 -1.42 -0.07 0.00 0.00 0.00 0.00 61.98 60.68 1nwb s VAL 70 Cb -0.12 -1.00 -0.00 0.00 0.00 0.00 0.00 36.38 35.27 1nwb s VAL 70 CO 0.09 -0.70 0.13 0.68 0.00 0.00 0.00 175.10 175.30 1nwb s VAL 71 N -2.60 0.09 -0.02 2.92 -7.23 0.33 -1.22 120.40 112.67 1nwb s VAL 71 Ca -0.02 -0.75 -0.06 0.00 -1.81 0.00 0.00 61.98 59.33 1nwb s VAL 71 Cb -0.02 -0.50 0.01 0.00 0.56 0.00 0.00 36.38 36.43 1nwb s VAL 71 CO -0.04 -0.41 0.13 -0.63 -0.31 0.00 0.00 175.10 173.84 1nwb s ILE 72 N -1.57 0.05 0.69 -0.62 1.01 -1.13 -1.67 121.20 117.95 1nwb s ILE 72 Ca -0.13 -0.43 -0.11 0.00 0.00 0.00 0.00 60.65 59.98 1nwb s ILE 72 Cb -0.07 -0.34 0.01 0.00 0.01 0.00 0.00 42.46 42.08 1nwb s ILE 72 CO 0.01 -0.23 1.07 -0.62 0.00 0.00 0.00 174.94 175.16 1nwb s ASP 73 N -0.80 5.51 0.43 3.58 2.15 -1.26 -0.85 116.67 125.43 1nwb s ASP 73 Ca -0.09 1.10 0.24 0.00 0.43 0.00 0.00 52.55 54.23 1nwb s ASP 73 Cb -0.05 -1.93 0.70 0.00 -0.30 0.00 0.00 42.92 41.34 1nwb s ASP 73 CO 0.01 -1.28 1.73 1.55 -0.17 0.00 0.00 175.17 177.01 1nwb h PRO 74 N -0.58 0.00 0.00 4.34 0.13 -1.97 -2.80 132.00 131.12 1nwb h PRO 74 Ca -0.45 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.68 1nwb h PRO 74 Cb 1.25 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.38 1nwb h PRO 74 CO 0.63 0.18 -0.07 0.34 -0.23 0.00 0.00 178.00 178.85 1nwb n PHE 75 N -3.23 0.80 0.15 1.56 -0.00 -1.26 -3.04 117.46 112.45 1nwb n PHE 75 Ca 0.02 0.23 0.12 0.00 -0.00 0.00 0.00 57.45 57.81 1nwb n PHE 75 Cb 0.49 -0.87 0.03 0.00 -0.00 0.00 0.00 39.48 39.13 1nwb n PHE 75 CO 0.00 0.00 0.00 0.77 -0.00 0.00 0.00 176.76 177.53 1nwb h SER 76 N 0.00 0.00 -0.03 -2.13 0.02 -1.85 -3.36 113.55 106.21 1nwb h SER 76 Ca 0.00 -0.01 0.02 0.00 -0.84 0.00 0.00 61.79 60.95 1nwb h SER 76 Cb 0.72 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.23 1nwb h SER 76 CO 0.00 0.01 -0.09 -0.03 -1.14 0.00 0.00 176.83 175.58 1nwb h MET 77 N 0.00 -0.14 0.00 3.45 4.05 -1.51 1.23 114.93 122.02 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 0.98 0.03 0.00 0.00 -0.80 0.00 0.00 31.60 31.81 1nwb h MET 77 CO 0.00 -0.09 0.00 -0.35 0.23 0.00 0.00 176.91 176.70 1nwb n PRO 78 N -5.22 0.75 -0.03 0.39 -0.04 -1.26 -0.84 135.00 128.76 1nwb n PRO 78 Ca -0.05 0.00 -0.02 0.00 -0.04 0.00 0.00 63.50 63.39 1nwb n PRO 78 Cb 0.14 -1.33 -0.06 0.00 -0.04 0.00 0.00 33.50 32.21 1nwb n PRO 78 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1nwb n TYR 79 N -0.83 0.00 -2.55 0.54 4.02 -0.09 -4.70 117.16 113.54 1nwb n TYR 79 Ca 0.12 0.00 -0.14 0.00 -0.01 0.00 0.00 57.90 57.87 1nwb n TYR 79 Cb 0.06 -0.30 0.03 0.00 -0.02 0.00 0.00 39.34 39.10 1nwb n TYR 79 CO 0.00 0.00 0.00 1.33 -1.01 0.00 0.00 176.86 177.18 1nwb n VAL 80 N -2.15 1.65 -1.61 -0.72 0.24 0.41 -4.96 118.33 111.19 1nwb n VAL 80 Ca -0.09 -3.68 -0.37 0.00 -2.04 0.00 0.00 64.34 58.15 1nwb n VAL 80 Cb 0.61 0.04 -0.03 0.00 -1.47 0.00 0.00 33.84 32.99 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 -3.46 4.64 -0.25 -1.34 4.22 -0.02 -1.52 114.94 117.22 1nwb s ASN 81 Ca 0.36 1.13 0.00 0.00 -2.14 0.00 0.00 52.86 52.21 1nwb s ASN 81 Cb 0.41 -2.50 0.00 0.00 1.28 0.00 0.00 41.25 40.43 1nwb s ASN 81 CO -0.04 -2.72 0.00 0.61 -2.04 0.00 0.00 177.10 172.92 1nwb n GLY 82 N 5.94 0.28 3.81 0.45 0.00 -0.66 -4.94 105.19 110.08 1nwb n GLY 82 Ca 0.34 -0.02 -0.32 0.00 0.00 0.00 0.00 46.02 46.02 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 -1.31 2.81 0.02 4.61 0.00 -0.57 -4.72 121.76 122.59 1nwb s ALA 83 Ca 0.00 0.32 0.05 0.00 0.00 0.00 0.00 51.96 52.33 1nwb s ALA 83 Cb 0.00 -3.20 -0.03 0.00 0.00 0.00 0.00 23.12 19.89 1nwb s ALA 83 CO 0.00 -0.72 -0.12 -1.21 0.00 0.00 0.00 175.76 173.72 1nwb s GLU 84 N -4.16 2.36 -0.40 0.00 8.01 -1.26 -3.71 118.70 119.53 1nwb s GLU 84 Ca 0.62 -0.82 -0.11 0.00 0.01 0.00 0.00 54.97 54.66 1nwb s GLU 84 Cb -0.14 -2.37 0.05 0.00 -4.31 0.00 0.00 34.13 27.36 1nwb s GLU 84 CO 0.37 0.58 0.26 -1.17 0.01 0.00 0.00 175.26 175.31 1nwb s LEU 85 N -1.38 5.01 -0.60 1.80 2.96 -1.17 -3.81 118.68 121.49 1nwb s LEU 85 Ca 0.16 -1.20 -0.18 0.00 -0.22 0.00 0.00 54.13 52.69 1nwb s LEU 85 Cb -0.11 -2.04 0.12 0.00 0.50 0.00 0.00 46.19 44.66 1nwb s LEU 85 CO 0.06 -0.48 0.66 -0.62 -1.32 0.00 0.00 176.35 174.66 1nwb s ASP 86 N 1.89 6.24 -0.34 3.68 -1.08 0.31 -2.60 116.67 124.76 1nwb s ASP 86 Ca 0.03 -1.64 -0.25 0.00 -0.52 0.00 0.00 52.55 50.16 1nwb s ASP 86 Cb -0.21 -2.27 0.01 0.00 -1.46 0.00 0.00 42.92 38.99 1nwb s ASP 86 CO 0.05 -1.00 0.86 -0.47 0.52 0.00 0.00 175.17 175.13 1nwb s TYR 87 N 2.20 3.14 0.50 -5.34 5.04 -1.25 -0.46 117.35 121.17 1nwb s TYR 87 Ca 0.10 0.78 -0.19 0.00 -2.44 0.00 0.00 57.07 55.32 1nwb s TYR 87 Cb -0.24 -3.45 -0.08 0.00 0.35 0.00 0.00 41.96 38.53 1nwb s TYR 87 CO 0.04 -0.71 1.02 0.08 -1.34 0.00 0.00 175.55 174.64 1nwb s VAL 88 N 3.23 3.98 -0.11 3.14 1.01 0.21 -4.27 120.40 127.59 1nwb s VAL 88 Ca 0.35 1.14 0.01 0.00 0.00 0.00 0.00 61.98 63.48 1nwb s VAL 88 Cb -0.13 -3.49 0.02 0.00 0.00 0.00 0.00 36.38 32.78 1nwb s VAL 88 CO 0.16 -0.36 -0.11 -0.69 0.00 0.00 0.00 175.10 174.10 1nwb s VAL 89 N -2.18 1.25 0.10 2.92 1.01 -1.26 -1.14 120.40 121.10 1nwb s VAL 89 Ca 0.65 -0.46 -0.08 0.00 0.00 0.00 0.00 61.98 62.10 1nwb s VAL 89 Cb -0.14 -1.20 0.03 0.00 0.00 0.00 0.00 36.38 35.07 1nwb s VAL 89 CO 0.23 0.40 0.37 0.47 0.00 0.00 0.00 175.10 176.57 1nwb n ASP 90 N 4.61 -0.77 0.00 3.32 8.00 -0.76 -4.93 116.55 126.02 1nwb n ASP 90 Ca -0.16 -1.46 0.00 0.00 0.71 0.00 0.00 54.79 53.88 1nwb n ASP 90 Cb 0.50 1.26 0.00 0.00 -0.02 0.00 0.00 41.12 42.87 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 -0.26 0.00 -0.32 1.24 7.35 -1.26 -0.42 117.46 123.79 1nwb n PHE 91 Ca -0.02 0.00 -0.10 0.00 -0.76 0.00 0.00 57.45 56.57 1nwb n PHE 91 Cb 0.23 0.00 0.15 0.00 0.35 0.00 0.00 39.48 40.21 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 10.12 2.18 0.00 -4.13 2.81 -1.26 -4.83 117.12 122.01 1nwb n MET 92 Ca 0.00 -1.88 0.00 0.00 -1.81 0.00 0.00 57.70 54.01 1nwb n MET 92 Cb 0.00 -1.79 0.00 0.00 -0.71 0.00 0.00 33.22 30.72 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 -0.29 -1.00 0.00 3.03 0.00 0.44 -5.19 105.19 102.18 1nwb n GLY 93 Ca 0.32 0.68 0.00 0.00 0.00 0.00 0.00 46.02 47.02 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 -1.47 2.74 -0.02 0.00 -1.19 -1.83 105.19 103.42 1nwb n GLY 94 Ca 0.00 -1.06 -0.19 0.00 0.00 0.00 0.00 46.02 44.77 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 0.26 -0.19 -0.02 0.00 -0.29 -4.87 107.32 102.20 1nwb s GLY 95 Ca 0.00 0.13 -0.29 0.00 0.00 0.00 0.00 44.72 44.56 1nwb s GLY 95 CO 0.00 1.06 1.41 -0.11 0.00 0.00 0.00 173.10 175.46 1nwb s PHE 96 N 1.72 2.51 0.08 1.90 -0.12 -1.26 0.63 117.98 123.44 1nwb s PHE 96 Ca -0.00 0.74 0.08 0.00 -0.05 0.00 0.00 56.93 57.70 1nwb s PHE 96 Cb -0.13 -3.77 -0.03 0.00 -0.63 0.00 0.00 43.02 38.46 1nwb s PHE 96 CO -0.03 -2.31 -0.21 0.99 -0.05 0.00 0.00 175.22 173.60 1nwb s THR 97 N 4.18 1.74 0.01 -4.49 2.01 0.39 -4.65 115.64 114.84 1nwb s THR 97 Ca 0.62 -1.43 0.00 0.00 0.31 0.00 0.00 61.69 61.19 1nwb s THR 97 Cb -0.23 -1.55 -0.01 0.00 0.01 0.00 0.00 72.50 70.71 1nwb s THR 97 CO 0.22 0.06 -0.03 -0.63 -0.69 0.00 0.00 174.62 173.55 1nwb s ILE 98 N -1.02 0.16 0.14 1.82 1.09 -1.26 0.11 121.20 122.25 1nwb s ILE 98 Ca 0.07 -0.58 0.10 0.00 -1.10 0.00 0.00 60.65 59.14 1nwb s ILE 98 Cb -0.10 -0.24 -0.04 0.00 -1.06 0.00 0.00 42.46 41.03 1nwb s ILE 98 CO 0.03 -0.27 -0.22 -0.60 -0.10 0.00 0.00 174.94 173.78 1nwb s ARG 99 N -0.89 1.30 -0.06 2.79 3.52 -1.25 -4.98 118.95 119.38 1nwb s ARG 99 Ca -0.09 -1.33 0.01 0.00 -0.13 0.00 0.00 55.73 54.19 1nwb s ARG 99 Cb -0.06 -1.59 0.02 0.00 -1.56 0.00 0.00 34.95 31.76 1nwb s ARG 99 CO -0.00 0.36 -0.07 -0.80 -0.81 0.00 0.00 175.30 173.98 1nwb s ASN 100 N -2.27 1.33 0.00 -2.12 -0.87 -1.26 -4.40 114.94 105.36 1nwb s ASN 100 Ca 0.13 -0.19 0.24 0.00 -1.57 0.00 0.00 52.86 51.47 1nwb s ASN 100 Cb -0.09 -0.59 1.43 0.00 -0.02 0.00 0.00 41.25 41.99 1nwb s ASN 100 CO 0.06 -0.05 1.80 -0.81 -2.57 0.00 0.00 177.10 175.53