#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 1.30 -1.54 0.03 1.13 -1.26 -5.12 117.38 111.92 1nwb n GLN 2 Ca 0.00 -1.45 -0.32 0.00 -1.94 0.00 0.00 57.00 53.28 1nwb n GLN 2 Cb 0.00 0.26 0.07 0.00 0.11 0.00 0.00 30.24 30.67 1nwb n GLN 2 CO 0.00 0.00 0.00 -2.00 -1.44 0.00 0.00 177.06 173.62 1nwb s GLU 3 N -2.85 2.54 -0.67 -1.09 2.56 -1.26 -4.89 118.70 113.04 1nwb s GLU 3 Ca 0.07 1.33 -0.26 0.00 0.00 0.00 0.00 54.97 56.12 1nwb s GLU 3 Cb -0.01 -1.92 -0.03 0.00 2.00 0.00 0.00 34.13 34.17 1nwb s GLU 3 CO 0.05 -1.45 1.92 -1.14 -0.56 0.00 0.00 175.26 174.08 1nwb s GLN 4 N -4.38 2.56 0.80 4.30 0.74 -1.26 -4.96 119.66 117.46 1nwb s GLN 4 Ca 0.65 0.46 -0.12 0.00 0.05 0.00 0.00 55.36 56.41 1nwb s GLN 4 Cb -0.20 -4.55 0.07 0.00 1.10 0.00 0.00 33.01 29.44 1nwb s GLN 4 CO 0.47 -2.93 1.10 0.00 -0.55 0.00 0.00 175.29 173.38 1nwb s ALA 5 N 9.57 2.25 -0.30 1.58 0.00 -1.26 -4.65 121.76 128.95 1nwb s ALA 5 Ca 0.70 -0.23 -0.17 0.00 0.00 0.00 0.00 51.96 52.25 1nwb s ALA 5 Cb -0.12 -3.10 0.18 0.00 0.00 0.00 0.00 23.12 20.09 1nwb s ALA 5 CO 0.16 -1.74 1.18 1.14 0.00 0.00 0.00 175.76 176.50 1nwb s GLN 6 N -5.17 0.12 -0.35 0.00 -2.07 -1.26 -5.04 119.66 105.89 1nwb s GLN 6 Ca 0.61 0.27 0.03 0.00 -1.82 0.00 0.00 55.36 54.45 1nwb s GLN 6 Cb -0.14 0.16 0.10 0.00 -1.09 0.00 0.00 33.01 32.04 1nwb s GLN 6 CO 0.54 -0.06 0.07 -1.14 -1.32 0.00 0.00 175.29 173.37 1nwb s GLN 7 N 2.40 1.41 0.49 9.60 0.74 -1.26 -3.29 119.66 129.75 1nwb s GLN 7 Ca -0.02 -1.82 -0.05 0.00 0.05 0.00 0.00 55.36 53.53 1nwb s GLN 7 Cb -0.04 -3.06 -0.03 0.00 1.10 0.00 0.00 33.01 30.98 1nwb s GLN 7 CO -0.14 -0.96 0.79 -0.06 -0.55 0.00 0.00 175.29 174.37 1nwb s PHE 8 N 0.93 3.50 -0.42 1.67 0.08 -1.26 -5.03 117.98 117.45 1nwb s PHE 8 Ca 0.11 0.74 -0.27 0.00 0.12 0.00 0.00 56.93 57.64 1nwb s PHE 8 Cb -0.19 -2.35 0.02 0.00 -0.57 0.00 0.00 43.02 39.93 1nwb s PHE 8 CO -0.10 -0.35 0.98 0.42 -0.10 0.00 0.00 175.22 176.07 1nwb s ILE 9 N -2.76 4.46 -0.05 0.64 1.09 -1.26 -4.99 121.20 118.34 1nwb s ILE 9 Ca 0.48 1.10 -0.26 0.00 -1.10 0.00 0.00 60.65 60.87 1nwb s ILE 9 Cb -0.10 -4.43 0.06 0.00 -1.06 0.00 0.00 42.46 36.93 1nwb s ILE 9 CO 0.44 -0.73 0.58 0.12 -0.10 0.00 0.00 174.94 175.26 1nwb s PHE 10 N 3.78 -0.54 0.02 3.97 5.36 -1.26 -1.98 117.98 127.34 1nwb s PHE 10 Ca 0.40 0.94 0.01 0.00 -0.96 0.00 0.00 56.93 57.33 1nwb s PHE 10 Cb -0.10 0.32 -0.02 0.00 -0.34 0.00 0.00 43.02 42.88 1nwb s PHE 10 CO 0.24 -0.54 -0.05 0.15 -1.46 0.00 0.00 175.22 173.56 1nwb s LYS 11 N -1.13 0.39 -0.04 10.12 1.02 -1.16 -5.03 119.74 123.91 1nwb s LYS 11 Ca -0.11 -0.49 0.03 0.00 0.02 0.00 0.00 55.97 55.42 1nwb s LYS 11 Cb -0.02 -0.20 0.00 0.00 -0.52 0.00 0.00 37.83 37.10 1nwb s LYS 11 CO 0.08 0.04 -0.12 0.54 -0.92 0.00 0.00 175.35 174.97 1nwb s VAL 12 N -0.90 1.04 0.76 3.17 0.11 -1.26 -3.22 120.40 120.10 1nwb s VAL 12 Ca -0.07 -0.49 -0.15 0.00 -2.93 0.00 0.00 61.98 58.34 1nwb s VAL 12 Cb -0.07 -0.92 0.00 0.00 -1.53 0.00 0.00 36.38 33.87 1nwb s VAL 12 CO -0.00 0.32 0.76 0.35 -3.33 0.00 0.00 175.10 173.19 1nwb n THR 13 N 3.35 1.95 -0.35 5.04 -2.24 -1.17 -4.66 114.28 116.19 1nwb n THR 13 Ca -0.19 -0.34 0.03 0.00 -2.27 0.00 0.00 64.05 61.28 1nwb n THR 13 Cb 0.53 -0.91 0.20 0.00 -2.10 0.00 0.00 70.33 68.05 1nwb n THR 13 CO 0.00 0.00 0.00 -0.78 -0.57 0.00 0.00 175.07 173.72 1nwb h ASP 14 N -0.54 1.00 -0.58 3.42 3.58 -1.98 0.40 116.42 121.71 1nwb h ASP 14 Ca -0.46 0.01 -0.01 0.00 0.42 0.00 0.00 57.03 56.99 1nwb h ASP 14 Cb 1.33 -0.20 -0.03 0.00 1.72 0.00 0.00 39.33 42.15 1nwb h ASP 14 CO 0.44 0.63 0.33 0.50 -2.88 0.00 0.00 179.24 178.25 1nwb h LYS 15 N 1.13 0.80 -0.31 0.28 3.64 -1.95 1.31 116.57 121.46 1nwb h LYS 15 Ca 0.42 -0.09 0.00 0.00 -1.27 0.00 0.00 60.65 59.72 1nwb h LYS 15 Cb 0.19 -0.16 -0.02 0.00 -0.41 0.00 0.00 32.23 31.84 1nwb h LYS 15 CO -0.17 0.61 0.19 0.00 -2.27 0.00 0.00 179.45 177.81 1nwb h ALA 16 N 1.15 0.39 0.46 5.00 0.00 -1.41 1.09 119.26 125.94 1nwb h ALA 16 Ca 0.20 -0.04 -0.02 0.00 0.00 0.00 0.00 54.91 55.05 1nwb h ALA 16 Cb 0.03 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.70 1nwb h ALA 16 CO -0.03 -0.12 -0.22 0.28 0.00 0.00 0.00 179.25 179.15 1nwb h VAL 17 N 0.41 0.40 -0.12 0.00 2.07 -0.52 -2.78 116.25 115.70 1nwb h VAL 17 Ca 0.11 -0.48 0.04 0.00 0.82 0.00 0.00 66.70 67.18 1nwb h VAL 17 Cb -0.01 0.57 -0.00 0.00 -1.52 0.00 0.00 31.29 30.32 1nwb h VAL 17 CO -0.02 0.07 0.16 -0.08 0.02 0.00 0.00 177.57 177.71 1nwb h GLU 18 N -0.96 0.00 0.00 1.57 4.81 0.18 0.41 114.58 120.59 1nwb h GLU 18 Ca -0.06 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.17 1nwb h GLU 18 Cb 0.58 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.96 1nwb h GLU 18 CO 0.10 0.00 0.00 1.49 -0.73 0.00 0.00 179.01 179.87 1nwb h GLU 19 N 0.00 0.00 0.18 1.92 4.57 0.15 -1.58 114.58 119.82 1nwb h GLU 19 Ca 0.06 0.00 -0.34 0.00 -1.18 0.00 0.00 59.36 57.90 1nwb h GLU 19 Cb 0.37 0.00 0.01 0.00 -0.16 0.00 0.00 28.75 28.97 1nwb h GLU 19 CO -0.00 0.00 -1.69 0.82 -1.18 0.00 0.00 179.01 176.96 1nwb h ILE 20 N 0.00 0.95 -0.64 2.32 1.08 -0.10 -3.21 117.51 117.90 1nwb h ILE 20 Ca 0.00 -2.49 -0.02 0.00 -0.39 0.00 0.00 64.86 61.96 1nwb h ILE 20 Cb 0.37 2.76 -0.03 0.00 -3.07 0.00 0.00 36.82 36.85 1nwb h ILE 20 CO 0.00 0.83 0.31 0.11 -0.69 0.00 0.00 178.15 178.71 1nwb h LYS 21 N 0.03 0.93 0.00 2.37 1.57 -1.33 1.13 116.57 121.27 1nwb h LYS 21 Ca -0.34 -0.14 -0.01 0.00 -1.87 0.00 0.00 60.65 58.30 1nwb h LYS 21 Cb 2.04 -0.17 -0.00 0.00 0.08 0.00 0.00 32.23 34.18 1nwb h LYS 21 CO 0.16 0.74 -0.03 1.57 -0.57 0.00 0.00 179.45 181.32 1nwb h LYS 22 N 0.89 0.00 0.04 3.15 5.09 -1.42 1.52 116.57 125.83 1nwb h LYS 22 Ca 0.22 0.00 -0.31 0.00 0.09 0.00 0.00 60.65 60.65 1nwb h LYS 22 Cb 0.12 0.00 -0.04 0.00 0.10 0.00 0.00 32.23 32.41 1nwb h LYS 22 CO -0.03 0.03 -1.80 0.28 -2.09 0.00 0.00 179.45 175.85 1nwb n VAL 23 N -4.00 1.67 -0.03 0.07 0.31 -0.32 -3.26 118.33 112.76 1nwb n VAL 23 Ca -0.03 -0.75 -0.14 0.00 -0.01 0.00 0.00 64.34 63.41 1nwb n VAL 23 Cb 0.12 -1.26 -0.10 0.00 -0.91 0.00 0.00 33.84 31.69 1nwb n VAL 23 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1nwb h ALA 24 N 0.71 0.06 0.00 3.52 0.00 0.25 -2.77 119.26 121.03 1nwb h ALA 24 Ca -0.33 -0.38 -0.00 0.00 0.00 0.00 0.00 54.91 54.20 1nwb h ALA 24 Cb 2.02 -0.00 -0.00 0.00 0.00 0.00 0.00 17.79 19.81 1nwb h ALA 24 CO 0.08 -0.01 -0.02 -0.56 0.00 0.00 0.00 179.25 178.74 1nwb h GLN 25 N -0.44 0.00 0.00 0.00 -0.00 0.19 0.43 115.11 115.30 1nwb h GLN 25 Ca -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.64 1nwb h GLN 25 Cb 0.80 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 28.28 1nwb h GLN 25 CO 0.03 0.02 -0.04 1.49 -0.00 0.00 0.00 178.83 180.33 1nwb h GLU 26 N 0.00 0.00 -0.13 0.06 4.81 -1.51 -3.08 114.58 114.73 1nwb h GLU 26 Ca -0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 1nwb h GLU 26 Cb 0.05 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.43 1nwb h GLU 26 CO 0.00 0.00 0.00 0.09 -0.73 0.00 0.00 179.01 178.37 1nwb n ASN 27 N -2.55 2.19 -3.22 1.04 3.02 0.82 -4.97 115.26 111.60 1nwb n ASN 27 Ca 0.05 -1.66 -0.23 0.00 -0.03 0.00 0.00 54.58 52.70 1nwb n ASN 27 Cb 0.47 -0.08 0.05 0.00 -0.61 0.00 0.00 39.78 39.60 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 0.38 -6.06 -4.76 6.41 2.85 0.12 -4.96 115.26 109.24 1nwb n ASN 28 Ca 0.07 -0.37 -0.36 0.00 -0.11 0.00 0.00 54.58 53.80 1nwb n ASN 28 Cb 0.29 -4.86 -0.07 0.00 1.24 0.00 0.00 39.78 36.38 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 -3.21 5.35 -1.16 -1.44 1.01 0.55 -4.96 121.20 117.35 1nwb s ILE 29 Ca 0.40 0.40 0.12 0.00 0.00 0.00 0.00 60.65 61.57 1nwb s ILE 29 Cb -0.18 -3.55 0.32 0.00 0.01 0.00 0.00 42.46 39.06 1nwb s ILE 29 CO 0.49 0.45 1.24 -0.62 0.00 0.00 0.00 174.94 176.50 1nwb n GLU 30 N 3.21 2.56 -2.94 2.79 1.02 -1.26 -4.34 120.64 121.68 1nwb n GLU 30 Ca -0.15 -2.02 -0.14 0.00 -0.02 0.00 0.00 57.16 54.83 1nwb n GLU 30 Cb 0.52 -1.30 0.01 0.00 -0.02 0.00 0.00 31.44 30.65 1nwb n GLU 30 CO 0.00 0.00 0.00 -1.71 1.18 0.00 0.00 177.13 176.60 1nwb n ASN 31 N 0.69 -1.37 -4.77 1.62 5.15 -1.26 -4.95 115.26 110.36 1nwb n ASN 31 Ca 0.13 -3.16 -0.39 0.00 -0.60 0.00 0.00 54.58 50.56 1nwb n ASN 31 Cb 0.44 0.79 -0.04 0.00 -0.53 0.00 0.00 39.78 40.43 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 -0.37 4.46 -0.32 1.20 0.04 -1.26 -4.86 135.00 133.88 1nwb s PRO 32 Ca 0.32 1.68 0.02 0.00 0.04 0.00 0.00 61.00 63.06 1nwb s PRO 32 Cb 0.24 -2.94 0.10 0.00 0.04 0.00 0.00 34.50 31.94 1nwb s PRO 32 CO -0.15 0.09 0.06 0.42 0.04 0.00 0.00 177.00 177.46 1nwb s ILE 33 N -1.35 1.73 -0.10 0.56 1.01 -1.24 -1.00 121.20 120.81 1nwb s ILE 33 Ca 0.49 -1.95 -0.17 0.00 0.00 0.00 0.00 60.65 59.02 1nwb s ILE 33 Cb -0.28 -2.27 -0.05 0.00 0.01 0.00 0.00 42.46 39.87 1nwb s ILE 33 CO 0.35 -0.61 0.45 -0.22 0.00 0.00 0.00 174.94 174.92 1nwb s LEU 34 N 1.19 4.31 0.04 2.97 1.98 -0.84 -2.20 118.68 126.13 1nwb s LEU 34 Ca 0.10 0.82 0.04 0.00 -2.89 0.00 0.00 54.13 52.20 1nwb s LEU 34 Cb -0.18 -2.65 -0.04 0.00 0.66 0.00 0.00 46.19 43.98 1nwb s LEU 34 CO -0.14 0.07 -0.04 0.00 -1.89 0.00 0.00 176.35 174.34 1nwb s ARG 35 N 0.29 2.53 -0.39 1.98 1.70 -1.05 0.95 118.95 124.96 1nwb s ARG 35 Ca 0.25 -0.77 -0.12 0.00 -0.47 0.00 0.00 55.73 54.61 1nwb s ARG 35 Cb -0.15 -2.51 0.03 0.00 -0.57 0.00 0.00 34.95 31.74 1nwb s ARG 35 CO 0.10 0.58 0.24 0.42 -1.08 0.00 0.00 175.30 175.56 1nwb s ILE 36 N -1.12 4.76 0.18 4.99 1.09 -0.10 -4.33 121.20 126.67 1nwb s ILE 36 Ca 0.20 -0.85 0.08 0.00 -1.10 0.00 0.00 60.65 58.98 1nwb s ILE 36 Cb -0.11 -3.68 -0.04 0.00 -1.06 0.00 0.00 42.46 37.56 1nwb s ILE 36 CO 0.12 -0.29 -0.16 -0.60 -0.10 0.00 0.00 174.94 173.90 1nwb s ARG 37 N 1.58 1.29 -0.04 2.79 3.00 -1.26 -3.70 118.95 122.61 1nwb s ARG 37 Ca 0.03 -1.48 -0.14 0.00 -1.00 0.00 0.00 55.73 53.13 1nwb s ARG 37 Cb -0.20 -1.23 -0.05 0.00 0.00 0.00 0.00 34.95 33.48 1nwb s ARG 37 CO 0.07 0.23 0.37 0.08 0.00 0.00 0.00 175.30 176.06 1nwb s VAL 38 N -2.45 5.13 -0.30 7.11 1.01 -1.26 -3.60 120.40 126.04 1nwb s VAL 38 Ca 0.18 0.75 -0.02 0.00 0.00 0.00 0.00 61.98 62.90 1nwb s VAL 38 Cb -0.04 -3.68 0.19 0.00 0.00 0.00 0.00 36.38 32.85 1nwb s VAL 38 CO 0.07 0.54 0.69 0.54 0.00 0.00 0.00 175.10 176.94 1nwb s VAL 39 N -0.73 -0.86 0.89 2.92 0.11 -1.22 -4.95 120.40 116.56 1nwb s VAL 39 Ca 0.22 0.00 -0.12 0.00 -2.93 0.00 0.00 61.98 59.15 1nwb s VAL 39 Cb -0.16 -0.96 0.13 0.00 -1.53 0.00 0.00 36.38 33.86 1nwb s VAL 39 CO 0.11 0.00 1.13 -2.16 -3.33 0.00 0.00 175.10 170.85 1nwb s PRO 40 N 2.87 1.31 0.00 1.54 0.04 -1.26 -3.98 135.00 135.52 1nwb s PRO 40 Ca 0.15 0.35 0.00 0.00 0.04 0.00 0.00 61.00 61.54 1nwb s PRO 40 Cb -0.13 -1.85 0.00 0.00 0.04 0.00 0.00 34.50 32.56 1nwb s PRO 40 CO -0.21 -2.09 0.00 0.41 0.04 0.00 0.00 177.00 175.15 1nwb n GLY 41 N -2.20 0.00 0.00 0.56 0.00 -1.20 -4.98 105.19 97.37 1nwb n GLY 41 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.09 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 1.56 2.58 0.13 -0.02 0.00 -1.26 -4.63 105.19 103.56 1nwb n GLY 42 Ca 0.00 -0.66 -0.22 0.00 0.00 0.00 0.00 46.02 45.14 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 -0.09 0.65 -5.00 0.00 0.02 -1.99 -3.51 113.55 103.63 1nwb h SER 44 Ca -0.19 -0.78 0.00 0.00 -0.84 0.00 0.00 61.79 59.98 1nwb h SER 44 Cb 1.87 -0.20 0.00 0.00 0.14 0.00 0.00 62.40 64.21 1nwb h SER 44 CO 0.21 1.36 0.00 0.61 -1.14 0.00 0.00 176.83 177.87 1nwb n GLY 45 N 1.17 0.86 3.53 -3.77 0.00 -1.25 -4.97 105.19 100.75 1nwb n GLY 45 Ca -0.11 -2.32 -0.43 0.00 0.00 0.00 0.00 46.02 43.16 1nwb n GLY 45 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1nwb s PHE 46 N -1.00 2.70 0.11 1.61 2.19 -1.26 -3.24 117.98 119.08 1nwb s PHE 46 Ca 0.00 -0.01 -0.07 0.00 0.33 0.00 0.00 56.93 57.18 1nwb s PHE 46 Cb 0.00 -4.23 -0.01 0.00 -1.31 0.00 0.00 43.02 37.47 1nwb s PHE 46 CO 0.00 -1.50 0.18 1.14 1.83 0.00 0.00 175.22 176.87 1nwb s GLN 47 N 4.30 0.90 -0.23 10.12 -2.07 -1.26 -4.43 119.66 127.00 1nwb s GLN 47 Ca 0.32 -1.08 -0.12 0.00 -1.82 0.00 0.00 55.36 52.67 1nwb s GLN 47 Cb -0.12 0.33 -0.05 0.00 -1.09 0.00 0.00 33.01 32.08 1nwb s GLN 47 CO 0.19 -0.29 0.21 0.71 -1.32 0.00 0.00 175.29 174.79 1nwb s TYR 48 N -3.91 3.33 0.50 9.60 1.51 -1.26 -3.44 117.35 123.67 1nwb s TYR 48 Ca 0.10 0.31 -0.17 0.00 -1.01 0.00 0.00 57.07 56.30 1nwb s TYR 48 Cb 0.05 -2.33 -0.08 0.00 -0.11 0.00 0.00 41.96 39.49 1nwb s TYR 48 CO -0.07 0.05 0.97 0.00 -1.11 0.00 0.00 175.55 175.39 1nwb s ALA 49 N 1.12 3.08 0.68 3.71 0.00 -1.24 -4.31 121.76 124.80 1nwb s ALA 49 Ca 0.10 0.20 -0.02 0.00 0.00 0.00 0.00 51.96 52.25 1nwb s ALA 49 Cb -0.14 -3.11 0.10 0.00 0.00 0.00 0.00 23.12 19.97 1nwb s ALA 49 CO 0.05 -0.17 0.95 -1.64 0.00 0.00 0.00 175.76 174.96 1nwb s MET 50 N -3.91 1.94 0.00 0.00 -1.94 -1.26 -4.19 119.30 109.94 1nwb s MET 50 Ca 0.59 -0.89 0.00 0.00 -1.71 0.00 0.00 55.69 53.68 1nwb s MET 50 Cb -0.10 -2.34 0.00 0.00 2.01 0.00 0.00 34.83 34.41 1nwb s MET 50 CO 0.28 -1.25 0.00 0.41 -0.01 0.00 0.00 175.02 174.45 1nwb n GLY 51 N -2.74 1.03 3.29 -0.03 0.00 -1.26 -4.97 105.19 100.50 1nwb n GLY 51 Ca 0.12 0.36 -0.39 0.00 0.00 0.00 0.00 46.02 46.12 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 3.28 0.50 1.61 -0.12 -1.26 -2.54 117.98 119.46 1nwb s PHE 52 Ca 0.00 -1.40 0.07 0.00 -0.05 0.00 0.00 56.93 55.55 1nwb s PHE 52 Cb 0.00 -2.49 0.02 0.00 -0.63 0.00 0.00 43.02 39.92 1nwb s PHE 52 CO 0.00 -0.75 0.44 -0.51 -0.05 0.00 0.00 175.22 174.35 1nwb s ASP 53 N 1.61 4.84 -0.50 1.98 1.01 -0.93 -4.91 116.67 119.77 1nwb s ASP 53 Ca 0.00 -1.00 0.08 0.00 0.71 0.00 0.00 52.55 52.34 1nwb s ASP 53 Cb -0.20 0.01 0.34 0.00 1.01 0.00 0.00 42.92 44.08 1nwb s ASP 53 CO 0.03 -0.95 0.86 0.47 0.21 0.00 0.00 175.17 175.79 1nwb n ASP 54 N -1.73 3.02 -3.62 0.27 8.00 -1.26 -3.93 116.55 117.29 1nwb n ASP 54 Ca 0.03 -3.42 -0.04 0.00 0.71 0.00 0.00 54.79 52.07 1nwb n ASP 54 Cb 0.63 -0.58 -0.04 0.00 -0.02 0.00 0.00 41.12 41.10 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 -3.66 0.00 0.24 -3.53 -1.32 -1.26 -5.17 115.64 100.94 1nwb s THR 55 Ca 0.45 0.00 -0.01 0.00 -1.21 0.00 0.00 61.69 60.93 1nwb s THR 55 Cb 0.31 -1.00 -0.04 0.00 -1.51 0.00 0.00 72.50 70.26 1nwb s THR 55 CO -0.12 0.00 0.43 -0.69 -2.21 0.00 0.00 174.62 172.04 1nwb s VAL 56 N -1.13 5.17 0.51 5.08 1.01 -1.26 -5.09 120.40 124.70 1nwb s VAL 56 Ca 0.06 -0.36 0.04 0.00 0.00 0.00 0.00 61.98 61.72 1nwb s VAL 56 Cb -0.01 -3.76 0.03 0.00 0.00 0.00 0.00 36.38 32.64 1nwb s VAL 56 CO -0.05 -0.26 0.71 -1.61 0.00 0.00 0.00 175.10 173.89 1nwb s GLU 57 N -3.55 2.60 -0.07 2.72 0.41 -1.26 -4.97 118.70 114.58 1nwb s GLU 57 Ca 0.39 -0.98 -0.02 0.00 -0.41 0.00 0.00 54.97 53.95 1nwb s GLU 57 Cb -0.11 -2.58 -0.02 0.00 -1.78 0.00 0.00 34.13 29.64 1nwb s GLU 57 CO 0.30 -0.60 2.39 -1.91 -0.49 0.00 0.00 175.26 174.95 1nwb n GLU 58 N -2.19 1.41 0.00 1.61 2.13 -1.26 -4.22 120.64 118.12 1nwb n GLU 58 Ca 0.09 -0.58 0.00 0.00 0.66 0.00 0.00 57.16 57.33 1nwb n GLU 58 Cb 0.60 -1.37 0.00 0.00 0.27 0.00 0.00 31.44 30.94 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 1.50 0.24 3.31 8.31 0.00 -1.26 -4.97 105.19 112.32 1nwb n GLY 59 Ca 0.16 -0.30 -0.30 0.00 0.00 0.00 0.00 46.02 45.59 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 0.00 2.98 -0.73 1.61 1.11 -1.26 -4.68 116.67 115.70 1nwb s ASP 60 Ca 0.00 -0.50 -0.26 0.00 0.18 0.00 0.00 52.55 51.97 1nwb s ASP 60 Cb 0.00 -0.31 -0.07 0.00 1.07 0.00 0.00 42.92 43.61 1nwb s ASP 60 CO 0.00 0.28 2.14 -2.28 1.18 0.00 0.00 175.17 176.49 1nwb s HIS 61 N -0.67 1.45 -0.48 4.23 5.65 -1.01 -4.66 115.29 119.80 1nwb s HIS 61 Ca 0.10 1.21 -0.28 0.00 0.25 0.00 0.00 55.06 56.34 1nwb s HIS 61 Cb -0.10 -3.80 0.01 0.00 -1.18 0.00 0.00 32.58 27.51 1nwb s HIS 61 CO 0.00 -1.98 1.37 0.54 -0.65 0.00 0.00 174.74 174.03 1nwb s VAL 62 N 11.53 3.90 -0.19 0.89 0.11 -1.21 -3.14 120.40 132.29 1nwb s VAL 62 Ca 0.81 0.86 -0.01 0.00 -2.93 0.00 0.00 61.98 60.71 1nwb s VAL 62 Cb -0.12 -4.36 0.01 0.00 -1.53 0.00 0.00 36.38 30.38 1nwb s VAL 62 CO 0.12 -0.97 -0.14 0.12 -3.33 0.00 0.00 175.10 170.90 1nwb s PHE 63 N 5.55 2.84 -0.08 1.54 2.19 -0.79 -4.84 117.98 124.39 1nwb s PHE 63 Ca 0.56 -1.30 -0.30 0.00 0.33 0.00 0.00 56.93 56.22 1nwb s PHE 63 Cb -0.11 -1.98 -0.02 0.00 -1.31 0.00 0.00 43.02 39.60 1nwb s PHE 63 CO 0.29 -0.66 1.12 -1.21 1.83 0.00 0.00 175.22 176.60 1nwb s GLU 64 N 1.27 4.37 0.00 10.12 2.02 -1.26 -1.55 118.70 133.67 1nwb s GLU 64 Ca 0.03 1.56 0.00 0.00 0.02 0.00 0.00 54.97 56.58 1nwb s GLU 64 Cb -0.14 -3.56 0.00 0.00 0.10 0.00 0.00 34.13 30.53 1nwb s GLU 64 CO -0.07 -0.41 0.00 0.66 0.02 0.00 0.00 175.26 175.46 1nwb n TYR 65 N 5.19 -1.92 -0.98 1.61 4.02 0.25 -4.95 117.16 120.38 1nwb n TYR 65 Ca 0.10 0.00 -0.43 0.00 -0.01 0.00 0.00 57.90 57.56 1nwb n TYR 65 Cb 0.47 0.00 -0.08 0.00 -0.02 0.00 0.00 39.34 39.71 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 -2.16 2.02 -0.62 7.72 -0.08 -1.26 -3.14 116.55 119.03 1nwb n ASP 66 Ca 0.00 -2.62 -0.03 0.00 -1.51 0.00 0.00 54.79 50.63 1nwb n ASP 66 Cb 0.00 -0.95 0.00 0.00 2.34 0.00 0.00 41.12 42.52 1nwb n ASP 66 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1nwb n GLY 67 N 4.75 0.48 3.29 0.27 0.00 -1.26 -5.05 105.19 107.68 1nwb n GLY 67 Ca 0.48 -0.66 -0.11 0.00 0.00 0.00 0.00 46.02 45.73 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 -2.57 0.08 0.06 1.61 1.01 -1.19 -4.84 120.40 114.56 1nwb s VAL 68 Ca 0.04 -0.62 0.02 0.00 0.00 0.00 0.00 61.98 61.41 1nwb s VAL 68 Cb -0.02 -1.06 -0.04 0.00 0.00 0.00 0.00 36.38 35.26 1nwb s VAL 68 CO 0.05 -0.34 0.10 -0.75 0.00 0.00 0.00 175.10 174.16 1nwb s LYS 69 N -3.07 3.02 0.08 2.72 2.20 -0.17 0.87 119.74 125.39 1nwb s LYS 69 Ca -0.01 -0.61 -0.00 0.00 -0.36 0.00 0.00 55.97 54.99 1nwb s LYS 69 Cb 0.01 -2.81 -0.04 0.00 -1.51 0.00 0.00 37.83 33.48 1nwb s LYS 69 CO -0.07 0.59 -0.03 0.08 -0.36 0.00 0.00 175.35 175.57 1nwb s VAL 70 N -1.38 0.37 0.08 4.02 1.01 -0.60 -1.99 120.40 121.92 1nwb s VAL 70 Ca 0.29 -1.87 -0.07 0.00 0.00 0.00 0.00 61.98 60.33 1nwb s VAL 70 Cb -0.12 -1.68 -0.01 0.00 0.00 0.00 0.00 36.38 34.56 1nwb s VAL 70 CO 0.22 -0.85 0.14 0.68 0.00 0.00 0.00 175.10 175.29 1nwb s VAL 71 N -3.84 0.16 0.17 2.92 -7.23 0.27 -1.88 120.40 110.97 1nwb s VAL 71 Ca 0.12 -1.33 -0.11 0.00 -1.81 0.00 0.00 61.98 58.86 1nwb s VAL 71 Cb 0.07 -1.40 -0.00 0.00 0.56 0.00 0.00 36.38 35.61 1nwb s VAL 71 CO -0.06 -0.71 0.33 -0.63 -0.31 0.00 0.00 175.10 173.72 1nwb s ILE 72 N -3.88 0.06 0.27 -0.62 1.01 -1.19 -0.92 121.20 115.94 1nwb s ILE 72 Ca 0.06 -1.26 0.02 0.00 0.00 0.00 0.00 60.65 59.46 1nwb s ILE 72 Cb 0.06 -1.78 -0.03 0.00 0.01 0.00 0.00 42.46 40.71 1nwb s ILE 72 CO -0.10 -0.27 0.44 -1.81 0.00 0.00 0.00 174.94 173.20 1nwb s ASP 73 N -2.95 6.33 0.40 3.58 1.11 -1.24 -2.40 116.67 121.49 1nwb s ASP 73 Ca 0.15 0.30 0.22 0.00 0.18 0.00 0.00 52.55 53.40 1nwb s ASP 73 Cb 0.02 -1.96 0.62 0.00 1.07 0.00 0.00 42.92 42.67 1nwb s ASP 73 CO -0.01 -0.15 1.69 1.55 1.18 0.00 0.00 175.17 179.44 1nwb h PRO 74 N 1.22 0.00 0.00 8.23 0.13 -1.96 -2.68 132.00 136.94 1nwb h PRO 74 Ca -0.50 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.63 1nwb h PRO 74 Cb 1.22 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.35 1nwb h PRO 74 CO 0.63 0.27 -0.73 0.34 -0.23 0.00 0.00 178.00 178.28 1nwb n PHE 75 N -3.29 0.42 0.10 1.56 7.35 -1.26 -3.71 117.46 118.63 1nwb n PHE 75 Ca 0.01 0.12 0.11 0.00 -0.76 0.00 0.00 57.45 56.93 1nwb n PHE 75 Cb 0.53 -0.56 0.00 0.00 0.35 0.00 0.00 39.48 39.80 1nwb n PHE 75 CO 0.00 0.00 0.00 0.77 -0.76 0.00 0.00 176.76 176.77 1nwb h SER 76 N 0.00 0.00 -0.20 -2.13 0.02 -1.86 -3.36 113.55 106.02 1nwb h SER 76 Ca 0.00 0.00 0.03 0.00 -0.84 0.00 0.00 61.79 60.98 1nwb h SER 76 Cb 0.72 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.23 1nwb h SER 76 CO 0.00 0.05 0.04 -0.03 -1.14 0.00 0.00 176.83 175.75 1nwb h MET 77 N 0.00 0.12 0.00 3.45 -1.53 -1.56 0.18 114.93 115.59 1nwb h MET 77 Ca -0.01 -0.01 0.00 0.00 -3.44 0.00 0.00 59.70 56.24 1nwb h MET 77 Cb 1.05 -0.03 0.00 0.00 -0.55 0.00 0.00 31.60 32.07 1nwb h MET 77 CO 0.00 0.08 0.00 -0.35 0.14 0.00 0.00 176.91 176.78 1nwb n PRO 78 N -5.08 0.75 0.00 0.39 -0.04 -1.26 -1.29 135.00 128.47 1nwb n PRO 78 Ca -0.02 0.00 0.03 0.00 -0.04 0.00 0.00 63.50 63.47 1nwb n PRO 78 Cb 0.09 -1.42 -0.01 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 -0.92 0.00 -2.60 0.54 4.19 -0.04 -4.60 117.16 113.73 1nwb n TYR 79 Ca 0.15 0.00 0.01 0.00 3.31 0.00 0.00 57.90 61.37 1nwb n TYR 79 Cb 0.07 0.00 0.03 0.00 0.49 0.00 0.00 39.34 39.93 1nwb n TYR 79 CO 0.00 0.00 0.00 1.33 0.91 0.00 0.00 176.86 179.10 1nwb n VAL 80 N -0.47 0.50 -1.68 2.97 0.24 0.44 -5.01 118.33 115.32 1nwb n VAL 80 Ca 0.02 -1.67 -0.49 0.00 -2.04 0.00 0.00 64.34 60.17 1nwb n VAL 80 Cb 0.13 1.08 -0.05 0.00 -1.47 0.00 0.00 33.84 33.53 1nwb n VAL 80 CO 0.00 0.00 0.00 -0.46 -2.14 0.00 0.00 176.83 174.23 1nwb n ASN 81 N -0.12 3.23 -2.16 -1.34 0.23 -0.41 -1.05 115.26 113.64 1nwb n ASN 81 Ca 0.02 1.01 0.00 0.00 -0.53 0.00 0.00 54.58 55.08 1nwb n ASN 81 Cb 0.96 -1.35 0.00 0.00 -2.08 0.00 0.00 39.78 37.30 1nwb n ASN 81 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1nwb n GLY 82 N 4.15 -0.40 3.80 4.83 0.00 -0.84 -4.85 105.19 111.89 1nwb n GLY 82 Ca 0.22 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.94 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 -1.74 1.58 -0.22 4.61 0.00 -0.22 -4.81 121.76 120.97 1nwb s ALA 83 Ca 0.00 -1.15 -0.04 0.00 0.00 0.00 0.00 51.96 50.77 1nwb s ALA 83 Cb 0.00 -2.80 0.08 0.00 0.00 0.00 0.00 23.12 20.40 1nwb s ALA 83 CO 0.00 -2.94 0.14 -1.21 0.00 0.00 0.00 175.76 171.75 1nwb s GLU 84 N -5.73 0.14 -0.46 0.00 2.02 -1.26 -2.98 118.70 110.43 1nwb s GLU 84 Ca 0.73 -0.18 -0.28 0.00 0.02 0.00 0.00 54.97 55.26 1nwb s GLU 84 Cb -0.05 -1.45 0.00 0.00 0.10 0.00 0.00 34.13 32.72 1nwb s GLU 84 CO 0.54 -0.80 1.56 -1.17 0.02 0.00 0.00 175.26 175.41 1nwb s LEU 85 N 2.17 3.48 -0.08 1.80 2.96 -1.20 -3.02 118.68 124.78 1nwb s LEU 85 Ca 0.05 0.72 -0.10 0.00 -0.22 0.00 0.00 54.13 54.58 1nwb s LEU 85 Cb -0.16 -3.27 -0.05 0.00 0.50 0.00 0.00 46.19 43.22 1nwb s LEU 85 CO -0.20 -1.70 0.25 -0.62 -1.32 0.00 0.00 176.35 172.76 1nwb s ASP 86 N 5.10 6.54 -0.19 3.68 -1.08 0.25 -3.06 116.67 127.90 1nwb s ASP 86 Ca 0.64 0.64 -0.24 0.00 -0.52 0.00 0.00 52.55 53.07 1nwb s ASP 86 Cb -0.15 -2.14 -0.02 0.00 -1.46 0.00 0.00 42.92 39.16 1nwb s ASP 86 CO 0.29 0.35 0.77 -0.47 0.52 0.00 0.00 175.17 176.64 1nwb s TYR 87 N -0.90 3.38 0.24 -5.34 6.14 -1.26 -0.79 117.35 118.82 1nwb s TYR 87 Ca 0.18 1.13 0.08 0.00 0.64 0.00 0.00 57.07 59.10 1nwb s TYR 87 Cb -0.14 -2.96 -0.05 0.00 0.42 0.00 0.00 41.96 39.23 1nwb s TYR 87 CO 0.07 -0.26 -0.13 0.08 0.64 0.00 0.00 175.55 175.96 1nwb s VAL 88 N 2.23 1.86 -0.13 3.14 1.01 -1.26 -4.91 120.40 122.34 1nwb s VAL 88 Ca 0.35 -2.22 0.02 0.00 0.00 0.00 0.00 61.98 60.12 1nwb s VAL 88 Cb -0.16 -2.22 -0.00 0.00 0.00 0.00 0.00 36.38 33.99 1nwb s VAL 88 CO 0.11 -0.47 -0.19 -0.69 0.00 0.00 0.00 175.10 173.86 1nwb s VAL 89 N -2.89 2.44 0.00 2.92 1.01 -1.26 0.26 120.40 122.88 1nwb s VAL 89 Ca 0.26 -0.87 0.00 0.00 0.00 0.00 0.00 61.98 61.37 1nwb s VAL 89 Cb -0.00 -1.98 0.00 0.00 0.00 0.00 0.00 36.38 34.39 1nwb s VAL 89 CO 0.10 0.54 0.00 0.47 0.00 0.00 0.00 175.10 176.21 1nwb n ASP 90 N 3.73 0.00 0.00 3.32 8.00 0.10 -4.95 116.55 126.75 1nwb n ASP 90 Ca -0.19 -0.15 0.00 0.00 0.71 0.00 0.00 54.79 55.16 1nwb n ASP 90 Cb 0.52 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.62 1nwb n ASP 90 CO 0.00 0.00 0.00 0.33 -0.39 0.00 0.00 177.20 177.14 1nwb n PHE 91 N 0.00 0.00 0.84 1.24 7.35 -1.26 -0.37 117.46 125.26 1nwb n PHE 91 Ca 0.00 0.00 0.12 0.00 -0.76 0.00 0.00 57.45 56.81 1nwb n PHE 91 Cb 0.00 0.00 0.52 0.00 0.35 0.00 0.00 39.48 40.35 1nwb n PHE 91 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 1nwb n MET 92 N 10.70 0.01 0.00 -4.13 0.00 -1.26 -4.84 117.12 117.60 1nwb n MET 92 Ca 0.00 0.08 0.00 0.00 0.00 0.00 0.00 57.70 57.78 1nwb n MET 92 Cb 0.00 -1.52 0.00 0.00 0.00 0.00 0.00 33.22 31.70 1nwb n MET 92 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 1nwb n GLY 93 N 1.06 -0.40 0.00 3.17 0.00 0.50 -5.19 105.19 104.33 1nwb n GLY 93 Ca 0.06 0.50 0.00 0.00 0.00 0.00 0.00 46.02 46.58 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 0.65 0.00 -0.02 0.00 -1.20 0.02 105.19 104.64 1nwb n GLY 94 Ca 0.00 -2.31 0.00 0.00 0.00 0.00 0.00 46.02 43.71 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 -0.66 0.25 2.83 -0.02 0.00 0.73 -4.89 105.19 103.42 1nwb n GLY 95 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 1nwb n GLY 95 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1nwb s PHE 96 N -1.17 1.86 0.02 1.61 -0.71 -1.25 -4.44 117.98 113.90 1nwb s PHE 96 Ca 0.00 -1.53 -0.13 0.00 -1.04 0.00 0.00 56.93 54.23 1nwb s PHE 96 Cb 0.00 -1.51 0.02 0.00 -1.21 0.00 0.00 43.02 40.32 1nwb s PHE 96 CO 0.00 -0.76 0.28 0.99 -1.34 0.00 0.00 175.22 174.40 1nwb s THR 97 N 1.57 0.08 -0.09 -4.49 2.01 0.03 -4.63 115.64 110.12 1nwb s THR 97 Ca 0.00 -0.62 0.01 0.00 0.31 0.00 0.00 61.69 61.39 1nwb s THR 97 Cb -0.18 -0.78 0.02 0.00 0.01 0.00 0.00 72.50 71.57 1nwb s THR 97 CO -0.11 -0.34 -0.09 -0.51 -0.69 0.00 0.00 174.62 172.88 1nwb s ILE 98 N -1.99 1.00 -0.44 1.82 1.10 -1.25 0.84 121.20 122.27 1nwb s ILE 98 Ca -0.09 -0.32 -0.00 0.00 -0.51 0.00 0.00 60.65 59.72 1nwb s ILE 98 Cb -0.03 -0.98 0.12 0.00 0.15 0.00 0.00 42.46 41.72 1nwb s ILE 98 CO -0.00 0.35 0.21 -0.13 -2.11 0.00 0.00 174.94 173.25 1nwb s ARG 99 N 1.28 1.95 0.43 3.50 1.81 -1.17 -4.89 118.95 121.86 1nwb s ARG 99 Ca -0.03 -2.06 -0.12 0.00 -1.72 0.00 0.00 55.73 51.80 1nwb s ARG 99 Cb -0.14 -3.47 -0.07 0.00 -0.45 0.00 0.00 34.95 30.83 1nwb s ARG 99 CO -0.03 -1.06 0.82 -0.80 -0.68 0.00 0.00 175.30 173.55 1nwb s ASN 100 N 1.11 6.53 0.00 0.23 -0.87 -1.26 -4.47 114.94 116.21 1nwb s ASN 100 Ca 0.12 1.23 0.24 0.00 -1.57 0.00 0.00 52.86 52.87 1nwb s ASN 100 Cb -0.22 -2.36 1.43 0.00 -0.02 0.00 0.00 41.25 40.08 1nwb s ASN 100 CO -0.05 -0.45 1.80 -0.81 -2.57 0.00 0.00 177.10 175.02