#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a7b s VAL 6 N 0.00 -0.08 -0.27 2.28 -7.23 -1.26 -5.14 120.40 108.69 1a7b s VAL 6 Ca 0.00 0.21 -0.11 0.00 -1.81 0.00 0.00 61.98 60.27 1a7b s VAL 6 Cb 0.00 -0.25 -0.05 0.00 0.56 0.00 0.00 36.38 36.64 1a7b s VAL 6 CO 0.00 0.09 0.17 0.26 -0.31 0.00 0.00 175.10 175.31 1a7b s TRP 7 N 1.35 3.21 -0.07 2.82 0.52 -1.26 -5.07 118.94 120.44 1a7b s TRP 7 Ca -0.07 0.06 0.03 0.00 0.02 0.00 0.00 56.10 56.15 1a7b s TRP 7 Cb -0.12 -2.36 0.00 0.00 -1.15 0.00 0.00 33.47 29.85 1a7b s TRP 7 CO -0.06 -0.17 -0.18 0.20 0.02 0.00 0.00 176.95 176.77 1a7b s GLY 8 N 1.69 1.02 0.03 0.98 0.00 -1.26 -5.10 107.32 104.68 1a7b s GLY 8 Ca 0.07 -0.68 -0.30 0.00 0.00 0.00 0.00 44.72 43.80 1a7b s GLY 8 CO 0.10 -0.16 1.13 0.00 0.00 0.00 0.00 173.10 174.16 1a7b s ALA 9 N 0.39 3.33 0.63 3.20 0.00 -1.26 -4.97 121.76 123.07 1a7b s ALA 9 Ca -0.13 0.73 -0.17 0.00 0.00 0.00 0.00 51.96 52.38 1a7b s ALA 9 Cb -0.16 -3.42 -0.11 0.00 0.00 0.00 0.00 23.12 19.44 1a7b s ALA 9 CO 0.05 -0.40 0.12 -0.11 0.00 0.00 0.00 175.76 175.42 1a7b n LEU 10 N 4.04 -1.73 0.00 0.00 0.00 -1.26 -2.48 117.00 115.57 1a7b n LEU 10 Ca 0.08 0.61 0.00 0.00 0.00 0.00 0.00 56.01 56.70 1a7b n LEU 10 Cb 0.48 -1.01 0.00 0.00 0.00 0.00 0.00 43.42 42.89 1a7b n LEU 10 CO 0.54 -4.09 0.00 0.61 0.00 0.00 0.00 177.39 174.45 1a7b n GLY 11 N 2.23 1.20 3.91 -3.96 0.00 -1.26 -4.94 105.19 102.37 1a7b n GLY 11 Ca 0.08 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.83 1a7b n GLY 11 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1a7b s HIS 12 N 0.00 3.40 0.85 1.61 3.76 -1.04 -5.08 115.29 118.79 1a7b s HIS 12 Ca 0.00 0.72 -0.12 0.00 -0.15 0.00 0.00 55.06 55.51 1a7b s HIS 12 Cb 0.00 -2.54 0.10 0.00 1.11 0.00 0.00 32.58 31.25 1a7b s HIS 12 CO 0.00 -0.57 1.15 0.20 -0.85 0.00 0.00 174.74 174.67 1a7b s GLY 13 N -4.21 1.59 -0.10 -2.22 0.00 -1.26 -4.82 107.32 96.29 1a7b s GLY 13 Ca 0.51 -0.56 -0.30 0.00 0.00 0.00 0.00 44.72 44.37 1a7b s GLY 13 CO 0.45 -0.04 0.80 -1.50 0.00 0.00 0.00 173.10 172.81 1a7b s ILE 14 N -3.41 0.00 -0.17 0.90 2.07 -1.26 -4.85 121.20 114.48 1a7b s ILE 14 Ca 0.63 0.00 0.01 0.00 -1.41 0.00 0.00 60.65 59.88 1a7b s ILE 14 Cb -0.13 -1.00 0.01 0.00 0.13 0.00 0.00 42.46 41.48 1a7b s ILE 14 CO 0.51 0.00 -0.19 0.20 -1.91 0.00 0.00 174.94 173.55 1a7b s ASN 15 N -1.08 3.22 -0.38 4.50 0.01 -1.26 -5.09 114.94 114.86 1a7b s ASN 15 Ca -0.07 -0.61 -0.24 0.00 -0.71 0.00 0.00 52.86 51.22 1a7b s ASN 15 Cb -0.00 -1.49 0.01 0.00 0.41 0.00 0.00 41.25 40.18 1a7b s ASN 15 CO 0.06 0.03 0.85 -0.76 -1.51 0.00 0.00 177.10 175.77 1a7b s LEU 16 N 1.14 4.08 0.39 0.60 1.02 -1.26 -5.02 118.68 119.63 1a7b s LEU 16 Ca 0.01 0.39 -0.24 0.00 0.02 0.00 0.00 54.13 54.31 1a7b s LEU 16 Cb -0.14 -3.12 -0.09 0.00 0.02 0.00 0.00 46.19 42.86 1a7b s LEU 16 CO -0.09 -0.82 1.02 0.20 0.02 0.00 0.00 176.35 176.69 1a7b s ASN 17 N 1.91 6.84 -0.42 2.29 0.01 -1.26 -5.01 114.94 119.30 1a7b s ASN 17 Ca 0.34 1.97 -0.23 0.00 -0.71 0.00 0.00 52.86 54.24 1a7b s ASN 17 Cb -0.12 -2.58 0.02 0.00 0.41 0.00 0.00 41.25 38.98 1a7b s ASN 17 CO 0.19 -0.43 0.77 -0.63 -1.51 0.00 0.00 177.10 175.49 1a7b s ILE 18 N -1.71 4.69 -0.36 0.60 1.01 -1.26 -4.97 121.20 119.20 1a7b s ILE 18 Ca 0.57 0.56 -0.40 0.00 0.00 0.00 0.00 60.65 61.39 1a7b s ILE 18 Cb -0.20 -4.27 -0.15 0.00 0.01 0.00 0.00 42.46 37.85 1a7b s ILE 18 CO 0.25 -0.61 1.97 -2.65 0.00 0.00 0.00 174.94 173.90 1a7b n PRO 19 N 6.59 0.83 -3.34 2.79 -0.02 -1.26 -3.16 135.00 137.43 1a7b n PRO 19 Ca 0.02 0.27 -0.31 0.00 -2.02 0.00 0.00 63.50 61.46 1a7b n PRO 19 Cb 0.48 -2.07 0.03 0.00 -0.02 0.00 0.00 33.50 31.92 1a7b n PRO 19 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1a7b n ASN 20 N 7.29 -6.15 -3.81 2.55 5.15 -1.26 -5.01 115.26 114.02 1a7b n ASN 20 Ca 0.38 0.01 -0.12 0.00 -0.60 0.00 0.00 54.58 54.24 1a7b n ASN 20 Cb 0.12 -2.66 -0.09 0.00 -0.53 0.00 0.00 39.78 36.62 1a7b n ASN 20 CO 0.00 0.00 0.00 0.12 1.40 0.00 0.00 177.26 178.78 1a7b s PHE 21 N -1.81 -0.08 -0.07 1.20 5.36 -1.19 -5.14 117.98 116.25 1a7b s PHE 21 Ca 0.34 0.10 -0.02 0.00 -0.96 0.00 0.00 56.93 56.39 1a7b s PHE 21 Cb -0.05 0.03 0.04 0.00 -0.34 0.00 0.00 43.02 42.70 1a7b s PHE 21 CO 0.85 -0.34 0.06 -0.65 -1.46 0.00 0.00 175.22 173.68 1a7b s GLN 22 N -1.31 0.07 -0.35 10.12 -0.21 -1.26 -5.02 119.66 121.71 1a7b s GLN 22 Ca -0.14 0.24 -0.28 0.00 0.02 0.00 0.00 55.36 55.20 1a7b s GLN 22 Cb -0.06 -0.84 -0.02 0.00 1.00 0.00 0.00 33.01 33.09 1a7b s GLN 22 CO 0.03 -0.39 1.88 -1.64 -2.12 0.00 0.00 175.29 173.05 1a7b s MET 23 N 2.13 3.20 0.43 2.91 -1.94 -1.26 -4.96 119.30 119.80 1a7b s MET 23 Ca 0.04 1.42 0.07 0.00 -1.71 0.00 0.00 55.69 55.51 1a7b s MET 23 Cb -0.13 -4.25 -0.05 0.00 2.01 0.00 0.00 34.83 32.41 1a7b s MET 23 CO -0.04 -2.02 0.16 0.95 -0.01 0.00 0.00 175.02 174.06 1a7b s THR 24 N 7.45 2.16 0.11 2.05 -4.23 -1.26 -5.04 115.64 116.88 1a7b s THR 24 Ca 0.82 -1.74 0.22 0.00 -1.18 0.00 0.00 61.69 59.81 1a7b s THR 24 Cb -0.23 -2.90 0.21 0.00 1.34 0.00 0.00 72.50 70.92 1a7b s THR 24 CO 0.32 0.00 1.78 0.44 -0.54 0.00 0.00 174.62 176.62 1a7b h ASP 25 N 1.42 0.00 0.00 3.99 3.32 -2.05 -2.60 116.42 120.50 1a7b h ASP 25 Ca -0.43 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.62 1a7b h ASP 25 Cb 1.26 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.81 1a7b h ASP 25 CO 0.71 0.27 0.00 -0.90 -1.72 0.00 0.00 179.24 177.60 1a7b n ASP 26 N -3.40 0.00 -4.45 6.45 5.68 -1.26 -4.57 116.55 114.99 1a7b n ASP 26 Ca 0.00 -0.98 -0.43 0.00 -0.50 0.00 0.00 54.79 52.88 1a7b n ASP 26 Cb 0.47 0.00 -0.08 0.00 -1.14 0.00 0.00 41.12 40.37 1a7b n ASP 26 CO 0.00 0.00 0.00 -0.63 -1.33 0.00 0.00 177.20 175.24 1a7b s ILE 27 N -2.00 5.09 -0.17 2.12 -1.09 -0.98 -4.94 121.20 119.22 1a7b s ILE 27 Ca 0.27 -0.55 -0.17 0.00 -2.23 0.00 0.00 60.65 57.97 1a7b s ILE 27 Cb 0.12 -4.10 -0.22 0.00 -1.58 0.00 0.00 42.46 36.68 1a7b s ILE 27 CO 0.21 -0.52 0.30 -0.78 -1.23 0.00 0.00 174.94 172.91 1a7b h ASP 28 N 8.78 0.16 -4.24 3.58 3.58 -1.87 -3.45 116.42 122.96 1a7b h ASP 28 Ca -0.27 -0.68 -0.56 0.00 0.42 0.00 0.00 57.03 55.94 1a7b h ASP 28 Cb 1.11 -0.05 -0.30 0.00 1.72 0.00 0.00 39.33 41.81 1a7b h ASP 28 CO 0.84 1.62 -0.84 -0.70 -2.88 0.00 0.00 179.24 177.28 1a7b s GLU 29 N -2.43 1.53 -0.17 0.28 2.12 -1.26 -1.27 118.70 117.50 1a7b s GLU 29 Ca -0.26 -0.63 -0.00 0.00 0.36 0.00 0.00 54.97 54.43 1a7b s GLU 29 Cb 0.06 -1.44 0.04 0.00 0.26 0.00 0.00 34.13 33.05 1a7b s GLU 29 CO 0.66 0.35 -0.07 0.08 -0.54 0.00 0.00 175.26 175.75 1a7b s VAL 30 N -0.32 1.23 -0.27 3.70 1.01 -0.31 -4.97 120.40 120.48 1a7b s VAL 30 Ca 0.04 -0.69 0.02 0.00 0.00 0.00 0.00 61.98 61.36 1a7b s VAL 30 Cb -0.08 -1.37 0.06 0.00 0.00 0.00 0.00 36.38 34.99 1a7b s VAL 30 CO -0.00 0.16 -0.09 -0.60 0.00 0.00 0.00 175.10 174.57 1a7b s ARG 31 N 1.58 2.24 -0.16 2.72 3.52 -1.26 0.23 118.95 127.82 1a7b s ARG 31 Ca 0.01 -1.36 -0.13 0.00 -0.13 0.00 0.00 55.73 54.12 1a7b s ARG 31 Cb -0.15 -2.94 -0.05 0.00 -1.56 0.00 0.00 34.95 30.25 1a7b s ARG 31 CO -0.08 -0.59 0.25 -1.58 -0.81 0.00 0.00 175.30 172.49 1a7b s TRP 32 N 1.11 3.47 -0.04 5.12 0.52 0.15 -4.98 118.94 124.28 1a7b s TRP 32 Ca -0.08 0.55 -0.01 0.00 0.02 0.00 0.00 56.10 56.58 1a7b s TRP 32 Cb -0.20 -2.28 0.03 0.00 -1.15 0.00 0.00 33.47 29.88 1a7b s TRP 32 CO -0.05 0.29 0.08 -1.21 0.02 0.00 0.00 176.95 176.09 1a7b s GLU 33 N 0.30 0.02 -0.50 4.98 2.02 -1.26 -1.47 118.70 122.79 1a7b s GLU 33 Ca 0.15 0.26 -0.16 0.00 0.02 0.00 0.00 54.97 55.24 1a7b s GLU 33 Cb -0.13 -0.21 0.08 0.00 0.10 0.00 0.00 34.13 33.98 1a7b s GLU 33 CO 0.03 -0.16 0.47 0.50 0.02 0.00 0.00 175.26 176.12 1a7b s ARG 34 N 1.07 3.01 5.59 1.61 3.52 -0.71 -4.92 118.95 128.12 1a7b s ARG 34 Ca -0.09 -1.34 0.00 0.00 -0.13 0.00 0.00 55.73 54.17 1a7b s ARG 34 Cb -0.12 -4.17 0.00 0.00 -1.56 0.00 0.00 34.95 29.10 1a7b s ARG 34 CO -0.04 -1.15 0.00 0.41 -0.81 0.00 0.00 175.30 173.71 1a7b n GLY 35 N 5.21 2.20 0.15 8.12 0.00 -1.26 -2.11 105.19 117.50 1a7b n GLY 35 Ca -0.12 -0.52 0.02 0.00 0.00 0.00 0.00 46.02 45.41 1a7b n GLY 35 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1a7b h SER 36 N 8.54 0.00 -3.50 1.61 4.64 -2.03 -3.45 113.55 119.37 1a7b h SER 36 Ca 0.00 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.79 1a7b h SER 36 Cb 0.00 0.00 0.07 0.00 -0.31 0.00 0.00 62.40 62.16 1a7b h SER 36 CO 0.00 0.51 0.77 -0.89 -0.87 0.00 0.00 176.83 176.35 1a7b s THR 37 N -3.34 2.48 -0.28 2.95 2.01 -0.90 -4.99 115.64 113.57 1a7b s THR 37 Ca 0.01 0.42 -0.21 0.00 0.31 0.00 0.00 61.69 62.23 1a7b s THR 37 Cb 0.10 -3.27 -0.01 0.00 0.01 0.00 0.00 72.50 69.33 1a7b s THR 37 CO 0.73 0.08 0.64 -0.22 -0.69 0.00 0.00 174.62 175.15 1a7b s LEU 38 N -0.77 4.11 -0.18 4.42 0.20 -1.26 -1.74 118.68 123.46 1a7b s LEU 38 Ca 0.58 0.56 -0.15 0.00 0.69 0.00 0.00 54.13 55.80 1a7b s LEU 38 Cb -0.43 -2.85 -0.06 0.00 -0.43 0.00 0.00 46.19 42.42 1a7b s LEU 38 CO 0.48 -0.45 -0.28 0.52 -0.29 0.00 0.00 176.35 176.33 1a7b n VAL 39 N 5.33 1.48 -4.51 1.68 0.31 -0.54 -4.93 118.33 117.15 1a7b n VAL 39 Ca -0.00 0.11 -0.24 0.00 -0.01 0.00 0.00 64.34 64.20 1a7b n VAL 39 Cb 0.49 -2.31 -0.14 0.00 -0.91 0.00 0.00 33.84 30.97 1a7b n VAL 39 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1a7b s ALA 40 N -2.81 1.59 -0.12 3.52 0.00 -0.78 -4.99 121.76 118.17 1a7b s ALA 40 Ca -0.26 -1.01 -0.06 0.00 0.00 0.00 0.00 51.96 50.63 1a7b s ALA 40 Cb 0.04 -0.28 0.05 0.00 0.00 0.00 0.00 23.12 22.93 1a7b s ALA 40 CO 0.38 0.34 0.29 -2.00 0.00 0.00 0.00 175.76 174.77 1a7b s GLU 41 N -1.26 0.25 0.02 0.00 2.56 -1.26 0.30 118.70 119.30 1a7b s GLU 41 Ca 0.05 0.60 0.06 0.00 0.00 0.00 0.00 54.97 55.69 1a7b s GLU 41 Cb -0.09 -0.09 -0.02 0.00 2.00 0.00 0.00 34.13 35.93 1a7b s GLU 41 CO 0.02 -0.17 -0.18 0.12 -0.56 0.00 0.00 175.26 174.49 1a7b s PHE 42 N 1.36 1.63 -0.29 5.30 5.36 0.14 -4.97 117.98 126.51 1a7b s PHE 42 Ca -0.09 -0.34 -0.13 0.00 -0.96 0.00 0.00 56.93 55.41 1a7b s PHE 42 Cb -0.10 -1.01 0.12 0.00 -0.34 0.00 0.00 43.02 41.69 1a7b s PHE 42 CO -0.10 0.03 0.74 0.21 -1.46 0.00 0.00 175.22 174.64 1a7b s LYS 43 N -0.81 0.55 -0.02 10.12 2.20 -1.24 -1.16 119.74 129.38 1a7b s LYS 43 Ca 0.06 1.21 -0.01 0.00 -0.36 0.00 0.00 55.97 56.87 1a7b s LYS 43 Cb -0.08 0.54 -0.01 0.00 -1.51 0.00 0.00 37.83 36.77 1a7b s LYS 43 CO 0.01 -0.16 0.13 0.00 -0.36 0.00 0.00 175.35 174.96 1a7b h ARG 44 N 7.47 -0.04 -6.67 4.03 3.08 -1.50 -3.46 114.38 117.30 1a7b h ARG 44 Ca -0.22 0.00 -0.52 0.00 0.07 0.00 0.00 59.98 59.31 1a7b h ARG 44 Cb 1.15 0.01 0.05 0.00 0.08 0.00 0.00 29.97 31.26 1a7b h ARG 44 CO 0.12 -0.02 0.87 0.15 -1.07 0.00 0.00 179.97 180.02 1a7b s LYS 45 N -1.42 4.21 0.84 0.04 -0.14 -1.26 -4.99 119.74 117.01 1a7b s LYS 45 Ca -0.01 2.40 -0.10 0.00 -1.36 0.00 0.00 55.97 56.90 1a7b s LYS 45 Cb 0.00 -3.12 0.10 0.00 -1.68 0.00 0.00 37.83 33.13 1a7b s LYS 45 CO 0.02 -0.58 1.11 -1.25 -0.76 0.00 0.00 175.35 173.89 1a7b s PRO 48 N 0.58 1.68 -0.12 -1.68 0.04 -1.26 -4.98 135.00 129.26 1a7b s PRO 48 Ca 0.67 1.32 -0.24 0.00 0.04 0.00 0.00 61.00 62.80 1a7b s PRO 48 Cb -0.44 -1.82 -0.03 0.00 0.04 0.00 0.00 34.50 32.25 1a7b s PRO 48 CO 0.36 -2.09 0.74 0.12 0.04 0.00 0.00 177.00 176.17 1a7b s PHE 49 N -2.79 3.50 -0.08 0.56 5.36 -1.26 -5.04 117.98 118.22 1a7b s PHE 49 Ca 0.64 1.21 0.01 0.00 -0.96 0.00 0.00 56.93 57.83 1a7b s PHE 49 Cb -0.20 -2.88 0.02 0.00 -0.34 0.00 0.00 43.02 39.62 1a7b s PHE 49 CO 0.57 -0.07 -0.10 -0.51 -1.46 0.00 0.00 175.22 173.66 1a7b s LEU 50 N 1.43 1.45 0.32 6.12 1.43 -1.26 -4.96 118.68 123.20 1a7b s LEU 50 Ca 0.37 -0.28 0.06 0.00 -1.03 0.00 0.00 54.13 53.24 1a7b s LEU 50 Cb -0.17 -0.79 0.70 0.00 0.03 0.00 0.00 46.19 45.96 1a7b s LEU 50 CO 0.15 -0.03 1.83 0.50 0.23 0.00 0.00 176.35 179.04 1a7b h LYS 51 N 7.41 0.80 -2.95 1.70 3.64 -1.96 -3.45 116.57 121.75 1a7b h LYS 51 Ca -0.31 -0.05 0.06 0.00 -1.27 0.00 0.00 60.65 59.08 1a7b h LYS 51 Cb 1.16 -0.18 -0.04 0.00 -0.41 0.00 0.00 32.23 32.77 1a7b h LYS 51 CO 0.45 0.53 0.27 -1.54 -2.27 0.00 0.00 179.45 176.88 1a7b s SER 52 N -5.65 -0.18 0.30 4.20 1.04 -1.26 -5.01 113.70 107.14 1a7b s SER 52 Ca -0.11 -0.73 0.23 0.00 0.48 0.00 0.00 55.95 55.82 1a7b s SER 52 Cb 0.23 0.74 1.09 0.00 0.10 0.00 0.00 66.02 68.18 1a7b s SER 52 CO 0.80 -1.40 1.70 0.61 0.98 0.00 0.00 173.24 175.93 1a7b n GLY 53 N -0.48 -1.08 0.24 7.32 0.00 -1.26 -1.35 105.19 108.58 1a7b n GLY 53 Ca -0.05 0.15 0.11 0.00 0.00 0.00 0.00 46.02 46.22 1a7b n GLY 53 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a7b h ALA 54 N 2.13 1.24 -2.11 4.61 0.00 -1.94 -3.44 119.26 119.74 1a7b h ALA 54 Ca 0.00 -0.16 -0.51 0.00 0.00 0.00 0.00 54.91 54.24 1a7b h ALA 54 Cb 0.19 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 17.90 1a7b h ALA 54 CO 0.00 0.22 -0.52 -0.06 0.00 0.00 0.00 179.25 178.88 1a7b s PHE 55 N -4.08 3.01 -0.30 0.00 0.08 -0.46 0.20 117.98 116.43 1a7b s PHE 55 Ca -0.02 -0.17 -0.12 0.00 0.12 0.00 0.00 56.93 56.74 1a7b s PHE 55 Cb 0.13 -1.47 0.13 0.00 -0.57 0.00 0.00 43.02 41.24 1a7b s PHE 55 CO 0.61 0.46 0.74 -2.00 -0.10 0.00 0.00 175.22 174.93 1a7b s GLU 56 N -3.86 0.53 -0.12 0.44 2.12 -0.49 -4.82 118.70 112.50 1a7b s GLU 56 Ca 0.34 1.23 -0.24 0.00 0.36 0.00 0.00 54.97 56.67 1a7b s GLU 56 Cb -0.07 0.64 -0.03 0.00 0.26 0.00 0.00 34.13 34.93 1a7b s GLU 56 CO 0.25 -0.17 0.73 -1.50 -0.54 0.00 0.00 175.26 174.03 1a7b s ILE 57 N 2.53 4.99 0.66 -3.70 1.10 -1.26 -0.52 121.20 125.00 1a7b s ILE 57 Ca -0.06 1.47 -0.05 0.00 -0.51 0.00 0.00 60.65 61.50 1a7b s ILE 57 Cb -0.09 -4.06 0.05 0.00 0.15 0.00 0.00 42.46 38.51 1a7b s ILE 57 CO -0.19 0.16 0.96 -0.76 -2.11 0.00 0.00 174.94 173.00 1a7b s LEU 58 N 1.37 2.95 0.15 8.50 1.43 0.33 -4.98 118.68 128.42 1a7b s LEU 58 Ca 0.37 0.40 0.19 0.00 -1.03 0.00 0.00 54.13 54.05 1a7b s LEU 58 Cb -0.17 -3.11 0.80 0.00 0.03 0.00 0.00 46.19 43.74 1a7b s LEU 58 CO 0.15 -1.45 1.58 0.00 0.23 0.00 0.00 176.35 176.86 1a7b n ALA 59 N -2.77 1.60 -0.41 4.21 0.00 -1.26 -2.11 120.51 119.76 1a7b n ALA 59 Ca 0.08 0.03 0.07 0.00 0.00 0.00 0.00 53.44 53.62 1a7b n ALA 59 Cb 0.60 -1.31 0.21 0.00 0.00 0.00 0.00 19.45 18.95 1a7b n ALA 59 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 1a7b n ASN 60 N -1.91 3.39 0.00 0.00 6.94 -1.26 -4.96 115.26 117.46 1a7b n ASN 60 Ca 0.02 -2.26 0.00 0.00 -0.02 0.00 0.00 54.58 52.32 1a7b n ASN 60 Cb 0.18 -0.35 0.00 0.00 -2.36 0.00 0.00 39.78 37.25 1a7b n ASN 60 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1a7b n GLY 61 N 0.43 2.07 3.75 4.83 0.00 -0.90 -5.05 105.19 110.33 1a7b n GLY 61 Ca 0.16 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.83 1a7b n GLY 61 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1a7b s ASP 62 N -2.35 4.89 -0.14 1.61 1.11 -1.26 -4.67 116.67 115.85 1a7b s ASP 62 Ca 0.00 2.28 -0.05 0.00 0.18 0.00 0.00 52.55 54.95 1a7b s ASP 62 Cb 0.00 -2.58 -0.04 0.00 1.07 0.00 0.00 42.92 41.37 1a7b s ASP 62 CO 0.00 -1.79 0.05 -0.22 1.18 0.00 0.00 175.17 174.39 1a7b s LEU 63 N -4.58 3.83 -0.27 1.23 2.96 -1.26 -0.51 118.68 120.08 1a7b s LEU 63 Ca 0.74 0.17 0.03 0.00 -0.22 0.00 0.00 54.13 54.85 1a7b s LEU 63 Cb -0.27 -1.93 0.07 0.00 0.50 0.00 0.00 46.19 44.55 1a7b s LEU 63 CO 0.38 0.29 -0.07 -0.75 -1.32 0.00 0.00 176.35 174.88 1a7b s LYS 64 N -0.31 1.99 -0.15 1.98 2.20 0.32 -4.98 119.74 120.79 1a7b s LYS 64 Ca 0.08 -1.37 -0.22 0.00 -0.36 0.00 0.00 55.97 54.11 1a7b s LYS 64 Cb -0.12 -2.87 -0.03 0.00 -1.51 0.00 0.00 37.83 33.30 1a7b s LYS 64 CO 0.02 -0.64 0.66 0.42 -0.36 0.00 0.00 175.35 175.44 1a7b s ILE 65 N 1.13 5.03 0.02 5.43 1.01 -1.26 -1.40 121.20 131.16 1a7b s ILE 65 Ca -0.05 1.28 -0.20 0.00 0.00 0.00 0.00 60.65 61.68 1a7b s ILE 65 Cb -0.20 -3.98 -0.11 0.00 0.01 0.00 0.00 42.46 38.18 1a7b s ILE 65 CO -0.06 0.16 1.15 0.50 0.00 0.00 0.00 174.94 176.69 1a7b h LYS 66 N 7.19 -0.71 -5.14 2.79 1.63 -0.55 -3.44 116.57 118.34 1a7b h LYS 66 Ca -0.35 0.05 -0.63 0.00 -0.85 0.00 0.00 60.65 58.87 1a7b h LYS 66 Cb 1.16 0.16 -0.33 0.00 -0.60 0.00 0.00 32.23 32.62 1a7b h LYS 66 CO 0.77 -0.47 -0.86 -0.80 -3.45 0.00 0.00 179.45 174.64 1a7b s ASN 67 N -3.47 2.70 0.78 4.20 0.02 -1.26 -5.13 114.94 112.79 1a7b s ASN 67 Ca -0.11 -0.48 -0.11 0.00 -1.02 0.00 0.00 52.86 51.15 1a7b s ASN 67 Cb 0.01 -1.21 0.06 0.00 0.02 0.00 0.00 41.25 40.14 1a7b s ASN 67 CO 0.32 0.13 1.09 -0.76 0.02 0.00 0.00 177.10 177.90 1a7b s LEU 68 N 0.41 3.00 -0.05 0.60 2.01 -1.26 -5.03 118.68 118.35 1a7b s LEU 68 Ca -0.17 1.83 -0.21 0.00 0.01 0.00 0.00 54.13 55.59 1a7b s LEU 68 Cb -0.17 -4.50 0.04 0.00 0.01 0.00 0.00 46.19 41.57 1a7b s LEU 68 CO 0.07 -2.10 0.46 -0.89 1.01 0.00 0.00 176.35 174.91 1a7b s THR 69 N -2.90 0.03 0.49 5.49 2.01 -1.26 -5.00 115.64 114.50 1a7b s THR 69 Ca 0.61 -0.24 0.17 0.00 0.31 0.00 0.00 61.69 62.55 1a7b s THR 69 Cb -0.17 -0.75 0.33 0.00 0.01 0.00 0.00 72.50 71.91 1a7b s THR 69 CO 0.56 -0.13 2.04 0.03 -0.69 0.00 0.00 174.62 176.43 1a7b h ARG 70 N 3.81 0.18 -0.44 4.92 -0.00 -1.99 -0.58 114.38 120.27 1a7b h ARG 70 Ca -0.28 -0.01 -0.14 0.00 -0.50 0.00 0.00 59.98 59.05 1a7b h ARG 70 Cb 1.16 -0.04 -0.01 0.00 0.00 0.00 0.00 29.97 31.08 1a7b h ARG 70 CO 0.36 0.12 -0.27 -0.44 0.00 0.00 0.00 179.97 179.74 1a7b h ASP 71 N 0.18 0.98 0.00 7.04 5.19 -2.01 -2.94 116.42 124.86 1a7b h ASP 71 Ca 0.18 -0.39 0.00 0.00 -0.62 0.00 0.00 57.03 56.20 1a7b h ASP 71 Cb 0.49 -0.27 0.00 0.00 0.18 0.00 0.00 39.33 39.73 1a7b h ASP 71 CO -0.03 1.18 0.00 0.47 -3.12 0.00 0.00 179.24 177.74 1a7b n ASP 72 N -4.09 0.00 -4.91 6.45 8.00 -0.23 -4.72 116.55 117.05 1a7b n ASP 72 Ca -0.01 -0.10 -0.28 0.00 0.71 0.00 0.00 54.79 55.11 1a7b n ASP 72 Cb 0.48 0.00 0.07 0.00 -0.02 0.00 0.00 41.12 41.66 1a7b n ASP 72 CO 0.00 0.00 0.00 -0.94 -0.39 0.00 0.00 177.20 175.87 1a7b s SER 73 N -1.99 4.78 0.00 -2.24 1.04 -1.11 -4.92 113.70 109.26 1a7b s SER 73 Ca 0.04 0.71 0.00 0.00 0.48 0.00 0.00 55.95 57.18 1a7b s SER 73 Cb 0.02 -1.32 0.00 0.00 0.10 0.00 0.00 66.02 64.82 1a7b s SER 73 CO 0.03 -1.69 0.00 0.61 0.98 0.00 0.00 173.24 173.17 1a7b n GLY 74 N -3.11 0.11 3.75 7.32 0.00 -0.50 -4.97 105.19 107.78 1a7b n GLY 74 Ca 0.08 -2.29 -0.37 0.00 0.00 0.00 0.00 46.02 43.43 1a7b n GLY 74 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1a7b s THR 75 N -0.34 5.19 0.16 2.61 2.01 -1.26 -0.89 115.64 123.13 1a7b s THR 75 Ca 0.00 0.80 0.07 0.00 0.31 0.00 0.00 61.69 62.86 1a7b s THR 75 Cb 0.00 -3.73 -0.04 0.00 0.01 0.00 0.00 72.50 68.74 1a7b s THR 75 CO 0.00 0.40 0.02 -0.31 -0.69 0.00 0.00 174.62 174.05 1a7b s TYR 76 N 0.19 2.91 -0.17 4.92 1.51 0.09 -4.94 117.35 121.86 1a7b s TYR 76 Ca 0.22 -0.10 -0.00 0.00 -1.01 0.00 0.00 57.07 56.18 1a7b s TYR 76 Cb -0.15 -1.42 0.04 0.00 -0.11 0.00 0.00 41.96 40.32 1a7b s TYR 76 CO 0.09 0.51 -0.07 -0.80 -1.11 0.00 0.00 175.55 174.18 1a7b s ASN 77 N -2.88 2.98 -0.09 2.29 -0.87 -1.26 -1.24 114.94 113.87 1a7b s ASN 77 Ca 0.28 -0.72 -0.19 0.00 -1.57 0.00 0.00 52.86 50.66 1a7b s ASN 77 Cb -0.10 -0.99 -0.04 0.00 -0.02 0.00 0.00 41.25 40.09 1a7b s ASN 77 CO 0.19 -0.17 0.50 -0.69 -2.57 0.00 0.00 177.10 174.36 1a7b s VAL 78 N 1.57 5.12 -0.05 1.60 1.01 -0.21 -4.97 120.40 124.47 1a7b s VAL 78 Ca 0.00 1.02 -0.02 0.00 0.00 0.00 0.00 61.98 62.98 1a7b s VAL 78 Cb -0.15 -3.84 0.03 0.00 0.00 0.00 0.00 36.38 32.42 1a7b s VAL 78 CO -0.08 0.36 0.07 -0.89 0.00 0.00 0.00 175.10 174.56 1a7b s THR 79 N 0.34 -0.12 0.12 3.92 2.01 -1.26 -0.95 115.64 119.70 1a7b s THR 79 Ca 0.27 0.41 0.04 0.00 0.31 0.00 0.00 61.69 62.72 1a7b s THR 79 Cb -0.16 -0.17 -0.04 0.00 0.01 0.00 0.00 72.50 72.14 1a7b s THR 79 CO 0.12 0.16 0.10 -0.69 -0.69 0.00 0.00 174.62 173.62 1a7b s VAL 80 N 2.18 4.47 -0.03 3.82 1.01 -0.98 -5.02 120.40 125.85 1a7b s VAL 80 Ca 0.05 -0.93 0.00 0.00 0.00 0.00 0.00 61.98 61.10 1a7b s VAL 80 Cb -0.12 -3.21 0.03 0.00 0.00 0.00 0.00 36.38 33.07 1a7b s VAL 80 CO -0.03 0.02 0.00 -0.31 0.00 0.00 0.00 175.10 174.78 1a7b s TYR 81 N -1.55 0.26 0.86 5.22 2.02 -1.26 -2.98 117.35 119.92 1a7b s TYR 81 Ca 0.30 0.02 -0.11 0.00 -0.37 0.00 0.00 57.07 56.90 1a7b s TYR 81 Cb -0.11 -0.37 0.11 0.00 -0.40 0.00 0.00 41.96 41.19 1a7b s TYR 81 CO 0.22 -0.12 1.09 -1.54 -1.57 0.00 0.00 175.55 173.64 1a7b s SER 82 N 0.98 3.85 0.50 2.29 1.04 -0.14 -4.87 113.70 117.35 1a7b s SER 82 Ca -0.10 1.42 0.25 0.00 0.48 0.00 0.00 55.95 58.01 1a7b s SER 82 Cb -0.13 -2.12 1.33 0.00 0.10 0.00 0.00 66.02 65.20 1a7b s SER 82 CO -0.02 -2.39 1.93 0.00 0.98 0.00 0.00 173.24 173.74 1a7b h THR 83 N -1.38 0.68 0.00 2.02 1.03 -2.02 0.12 112.91 113.36 1a7b h THR 83 Ca -0.48 -0.04 0.00 0.00 -0.01 0.00 0.00 66.41 65.87 1a7b h THR 83 Cb 1.28 0.55 0.00 0.00 -1.07 0.00 0.00 68.15 68.90 1a7b h THR 83 CO 0.56 0.02 -0.55 -0.55 -0.01 0.00 0.00 175.52 175.00 1a7b h ASN 84 N 0.12 0.00 0.00 0.00 -1.07 -2.06 -3.47 115.58 109.09 1a7b h ASN 84 Ca 0.36 -0.11 0.00 0.00 0.07 0.00 0.00 56.30 56.62 1a7b h ASN 84 Cb 1.24 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 37.49 1a7b h ASN 84 CO -0.05 0.05 0.00 0.61 0.07 0.00 0.00 177.43 178.12 1a7b n GLY 85 N 1.27 1.37 3.74 9.14 0.00 0.40 -5.10 105.19 116.01 1a7b n GLY 85 Ca 0.03 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.63 1a7b n GLY 85 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1a7b s THR 86 N -2.00 2.71 -1.33 2.61 2.01 -1.26 -4.68 115.64 113.71 1a7b s THR 86 Ca 0.00 0.57 -0.16 0.00 0.31 0.00 0.00 61.69 62.41 1a7b s THR 86 Cb 0.00 -3.36 0.08 0.00 0.01 0.00 0.00 72.50 69.22 1a7b s THR 86 CO 0.00 0.08 1.83 -1.14 -0.69 0.00 0.00 174.62 174.69 1a7b n ARG 87 N 2.78 3.15 -2.83 4.92 0.63 -1.26 -0.96 116.66 123.09 1a7b n ARG 87 Ca 0.08 -3.19 -0.42 0.00 -0.92 0.00 0.00 57.85 53.41 1a7b n ARG 87 Cb 0.40 -3.39 -0.04 0.00 0.45 0.00 0.00 32.46 29.88 1a7b n ARG 87 CO 0.00 0.00 0.00 0.96 -2.51 0.00 0.00 177.63 176.08 1a7b s ILE 88 N 3.62 4.88 0.17 5.15 -4.36 -1.16 -4.78 121.20 124.72 1a7b s ILE 88 Ca 0.51 1.79 0.00 0.00 -0.26 0.00 0.00 60.65 62.68 1a7b s ILE 88 Cb 0.06 -4.20 0.00 0.00 1.25 0.00 0.00 42.46 39.57 1a7b s ILE 88 CO 0.03 0.08 0.00 -0.11 0.24 0.00 0.00 174.94 175.18 1a7b n LEU 89 N 4.72 -3.96 -3.22 0.37 0.00 -1.26 -3.62 117.00 110.03 1a7b n LEU 89 Ca 0.05 1.45 -0.03 0.00 0.00 0.00 0.00 56.01 57.48 1a7b n LEU 89 Cb 0.50 -0.84 -0.02 0.00 0.00 0.00 0.00 43.42 43.05 1a7b n LEU 89 CO 0.50 -0.28 0.04 -0.62 0.00 0.00 0.00 177.39 177.03 1a7b s ASP 90 N -1.46 -0.98 0.33 1.96 2.15 -1.26 -2.31 116.67 115.10 1a7b s ASP 90 Ca 0.00 -1.02 0.09 0.00 0.43 0.00 0.00 52.55 52.05 1a7b s ASP 90 Cb 0.00 1.67 -0.04 0.00 -0.30 0.00 0.00 42.92 44.24 1a7b s ASP 90 CO 0.00 -0.18 0.10 -0.54 -0.17 0.00 0.00 175.17 174.38 1a7b s LYS 91 N 1.69 2.32 0.01 4.34 3.01 -0.13 -4.98 119.74 126.00 1a7b s LYS 91 Ca 0.17 -1.55 0.06 0.00 -1.01 0.00 0.00 55.97 53.64 1a7b s LYS 91 Cb -0.06 -2.14 -0.02 0.00 -1.01 0.00 0.00 37.83 34.60 1a7b s LYS 91 CO -0.06 0.16 -0.17 0.00 0.51 0.00 0.00 175.35 175.79 1a7b s ALA 92 N -2.42 1.43 -0.01 5.17 0.00 -1.26 -1.05 121.76 123.62 1a7b s ALA 92 Ca 0.36 -0.81 0.05 0.00 0.00 0.00 0.00 51.96 51.56 1a7b s ALA 92 Cb -0.03 -0.32 -0.01 0.00 0.00 0.00 0.00 23.12 22.76 1a7b s ALA 92 CO 0.22 0.33 -0.16 -0.51 0.00 0.00 0.00 175.76 175.64 1a7b s LEU 93 N -0.68 2.04 -0.61 0.00 1.02 -0.37 -4.97 118.68 115.11 1a7b s LEU 93 Ca 0.06 -0.30 -0.09 0.00 0.02 0.00 0.00 54.13 53.82 1a7b s LEU 93 Cb -0.07 -0.80 0.16 0.00 0.02 0.00 0.00 46.19 45.50 1a7b s LEU 93 CO 0.00 0.18 0.48 -1.81 0.02 0.00 0.00 176.35 175.23 1a7b s ASP 94 N -0.43 5.84 -0.30 2.29 1.11 -1.26 -0.73 116.67 123.19 1a7b s ASP 94 Ca 0.06 -2.39 -0.29 0.00 0.18 0.00 0.00 52.55 50.11 1a7b s ASP 94 Cb -0.06 -2.02 -0.01 0.00 1.07 0.00 0.00 42.92 41.90 1a7b s ASP 94 CO -0.00 -0.57 1.43 -0.22 1.18 0.00 0.00 175.17 176.99 1a7b s LEU 95 N 0.63 3.81 -0.08 1.23 0.20 -0.06 -4.93 118.68 119.48 1a7b s LEU 95 Ca 0.12 1.26 0.05 0.00 0.69 0.00 0.00 54.13 56.25 1a7b s LEU 95 Cb -0.20 -3.54 -0.00 0.00 -0.43 0.00 0.00 46.19 42.01 1a7b s LEU 95 CO -0.04 -1.22 -0.24 -0.13 -0.29 0.00 0.00 176.35 174.43 1a7b s ARG 96 N 4.51 2.81 0.09 1.98 1.81 -1.26 -1.42 118.95 127.48 1a7b s ARG 96 Ca 0.62 -0.89 -0.30 0.00 -1.72 0.00 0.00 55.73 53.44 1a7b s ARG 96 Cb -0.19 -2.23 -0.05 0.00 -0.45 0.00 0.00 34.95 32.03 1a7b s ARG 96 CO 0.27 0.27 1.00 0.96 -0.68 0.00 0.00 175.30 177.13 1a7b s ILE 97 N 0.10 4.46 0.02 1.52 -5.25 -1.26 -5.02 121.20 115.78 1a7b s ILE 97 Ca -0.12 1.96 -0.27 0.00 -0.99 0.00 0.00 60.65 61.23 1a7b s ILE 97 Cb -0.16 -4.26 -0.04 0.00 2.95 0.00 0.00 42.46 40.95 1a7b s ILE 97 CO 0.06 0.26 0.87 -0.22 -1.79 0.00 0.00 174.94 174.13 1a7b s LEU 98 N 0.24 4.40 0.00 0.37 2.96 -1.26 -5.17 118.68 120.22 1a7b s LEU 98 Ca 0.49 1.54 0.24 0.00 -0.22 0.00 0.00 54.13 56.18 1a7b s LEU 98 Cb -0.24 -3.39 0.19 0.00 0.50 0.00 0.00 46.19 43.25 1a7b s LEU 98 CO 0.30 -0.12 1.26 -0.62 -1.32 0.00 0.00 176.35 175.85