#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1tkw s ASP 2 N 0.00 5.48 -0.12 9.51 1.01 -1.26 -0.49 116.67 130.80 1tkw s ASP 2 Ca 0.00 0.06 0.03 0.00 0.71 0.00 0.00 52.55 53.35 1tkw s ASP 2 Cb 0.00 -1.91 0.01 0.00 1.01 0.00 0.00 42.92 42.03 1tkw s ASP 2 CO 0.00 0.19 -0.20 -0.69 0.21 0.00 0.00 175.17 174.68 1tkw s VAL 3 N 0.25 1.85 0.05 -1.27 1.01 -0.69 -4.52 120.40 117.08 1tkw s VAL 3 Ca 0.03 -0.87 -0.25 0.00 0.00 0.00 0.00 61.98 60.89 1tkw s VAL 3 Cb -0.13 -1.64 -0.06 0.00 0.00 0.00 0.00 36.38 34.55 1tkw s VAL 3 CO 0.01 0.51 0.77 -0.76 0.00 0.00 0.00 175.10 175.63 1tkw s LEU 4 N 0.77 4.46 -0.75 3.92 1.43 0.05 -1.61 118.68 126.95 1tkw s LEU 4 Ca -0.09 1.47 -0.17 0.00 -1.03 0.00 0.00 54.13 54.31 1tkw s LEU 4 Cb -0.16 -3.25 0.15 0.00 0.03 0.00 0.00 46.19 42.96 1tkw s LEU 4 CO 0.00 0.02 0.82 -0.76 0.23 0.00 0.00 176.35 176.67 1tkw s LEU 5 N -0.12 5.80 0.00 1.79 1.43 -0.54 -1.62 118.68 125.42 1tkw s LEU 5 Ca 0.39 -2.02 0.00 0.00 -1.03 0.00 0.00 54.13 51.47 1tkw s LEU 5 Cb -0.21 -2.29 0.00 0.00 0.03 0.00 0.00 46.19 43.72 1tkw s LEU 5 CO 0.23 -0.91 0.00 0.61 0.23 0.00 0.00 176.35 176.51 1tkw n GLY 6 N 4.91 1.96 3.71 -3.19 0.00 -0.85 -1.99 105.19 109.73 1tkw n GLY 6 Ca 0.06 -1.30 -0.29 0.00 0.00 0.00 0.00 46.02 44.49 1tkw n GLY 6 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1tkw s ALA 7 N 0.00 1.27 -0.19 4.61 0.00 0.22 -3.84 121.76 123.82 1tkw s ALA 7 Ca 0.00 -0.31 0.28 0.00 0.00 0.00 0.00 51.96 51.92 1tkw s ALA 7 Cb 0.00 -3.12 1.24 0.00 0.00 0.00 0.00 23.12 21.24 1tkw s ALA 7 CO 0.00 -2.60 1.83 -0.44 0.00 0.00 0.00 175.76 174.55 1tkw h ASP 8 N -1.72 0.00 -0.51 0.00 3.32 -1.96 -1.76 116.42 113.79 1tkw h ASP 8 Ca -0.52 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.53 1tkw h ASP 8 Cb 1.32 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.87 1tkw h ASP 8 CO 0.58 0.00 0.00 -0.90 -1.72 0.00 0.00 179.24 177.20 1tkw n ASP 9 N -2.52 3.06 0.00 6.45 5.75 -1.26 -4.91 116.55 123.12 1tkw n ASP 9 Ca 0.01 -1.97 0.00 0.00 -0.01 0.00 0.00 54.79 52.82 1tkw n ASP 9 Cb 0.20 -0.34 0.00 0.00 -1.03 0.00 0.00 41.12 39.95 1tkw n ASP 9 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1tkw n GLY 10 N 1.42 0.67 3.76 6.12 0.00 -0.66 -5.04 105.19 111.46 1tkw n GLY 10 Ca 0.19 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.81 1tkw n GLY 10 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1tkw s SER 11 N -2.05 6.97 -1.09 1.61 0.01 -1.26 -4.76 113.70 113.13 1tkw s SER 11 Ca 0.00 2.41 -0.19 0.00 1.31 0.00 0.00 55.95 59.49 1tkw s SER 11 Cb 0.00 -2.63 0.10 0.00 0.21 0.00 0.00 66.02 63.70 1tkw s SER 11 CO 0.00 -0.36 1.41 -0.76 0.41 0.00 0.00 173.24 173.94 1tkw s LEU 12 N -1.76 4.36 0.06 2.44 1.43 -1.26 -0.61 118.68 123.34 1tkw s LEU 12 Ca 0.48 -2.18 -0.23 0.00 -1.03 0.00 0.00 54.13 51.18 1tkw s LEU 12 Cb -0.34 -2.49 0.05 0.00 0.03 0.00 0.00 46.19 43.45 1tkw s LEU 12 CO 0.44 -1.14 0.53 0.00 0.23 0.00 0.00 176.35 176.42 1tkw s ALA 13 N 3.40 -1.37 -0.01 4.21 0.00 -1.26 -3.90 121.76 122.84 1tkw s ALA 13 Ca 0.43 0.60 -0.26 0.00 0.00 0.00 0.00 51.96 52.74 1tkw s ALA 13 Cb -0.01 0.43 -0.04 0.00 0.00 0.00 0.00 23.12 23.50 1tkw s ALA 13 CO -0.04 -0.53 0.80 -0.06 0.00 0.00 0.00 175.76 175.93 1tkw s PHE 14 N -2.57 3.66 -0.27 0.00 0.08 -1.26 -2.01 117.98 115.60 1tkw s PHE 14 Ca -0.05 1.45 0.02 0.00 0.12 0.00 0.00 56.93 58.48 1tkw s PHE 14 Cb -0.01 -2.90 0.07 0.00 -0.57 0.00 0.00 43.02 39.62 1tkw s PHE 14 CO -0.03 0.12 -0.03 0.08 -0.10 0.00 0.00 175.22 175.27 1tkw s VAL 15 N 0.57 1.74 0.74 -0.44 1.01 -0.64 -1.28 120.40 122.09 1tkw s VAL 15 Ca 0.42 -1.56 -0.12 0.00 0.00 0.00 0.00 61.98 60.73 1tkw s VAL 15 Cb -0.20 -2.06 0.03 0.00 0.00 0.00 0.00 36.38 34.16 1tkw s VAL 15 CO 0.23 -0.26 1.12 -2.16 0.00 0.00 0.00 175.10 174.03 1tkw s PRO 16 N 1.26 2.58 -0.20 2.72 0.04 -1.26 -0.77 135.00 139.36 1tkw s PRO 16 Ca -0.01 0.35 0.14 0.00 0.04 0.00 0.00 61.00 61.51 1tkw s PRO 16 Cb -0.19 -2.00 -0.23 0.00 0.04 0.00 0.00 34.50 32.12 1tkw s PRO 16 CO -0.08 -1.21 0.04 -1.13 0.04 0.00 0.00 177.00 174.65 1tkw n SER 17 N -3.10 0.52 -4.09 6.66 3.41 -0.41 -4.83 113.62 111.78 1tkw n SER 17 Ca 0.07 -0.01 -0.32 0.00 -0.26 0.00 0.00 58.87 58.35 1tkw n SER 17 Cb 0.58 0.61 -0.16 0.00 -0.26 0.00 0.00 64.21 64.98 1tkw n SER 17 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 1tkw s GLU 18 N -2.50 2.72 0.19 4.33 2.02 -1.26 -1.50 118.70 122.70 1tkw s GLU 18 Ca -0.16 -0.85 -0.13 0.00 0.02 0.00 0.00 54.97 53.85 1tkw s GLU 18 Cb 0.07 -2.53 0.01 0.00 0.10 0.00 0.00 34.13 31.78 1tkw s GLU 18 CO 0.78 -0.27 0.43 -0.59 0.02 0.00 0.00 175.26 175.62 1tkw s PHE 19 N 1.31 0.15 0.03 1.61 -0.71 -1.14 -5.02 117.98 114.21 1tkw s PHE 19 Ca 0.03 -0.51 0.09 0.00 -1.04 0.00 0.00 56.93 55.49 1tkw s PHE 19 Cb -0.14 0.19 -0.03 0.00 -1.21 0.00 0.00 43.02 41.83 1tkw s PHE 19 CO -0.11 -0.86 -0.25 -1.12 -1.34 0.00 0.00 175.22 171.54 1tkw s SER 20 N -2.93 3.24 0.10 1.98 0.01 -1.26 -1.90 113.70 112.93 1tkw s SER 20 Ca 0.14 -0.55 0.01 0.00 1.31 0.00 0.00 55.95 56.86 1tkw s SER 20 Cb 0.01 -0.34 -0.04 0.00 0.21 0.00 0.00 66.02 65.85 1tkw s SER 20 CO 0.00 0.27 -0.03 0.27 0.41 0.00 0.00 173.24 174.16 1tkw s ILE 21 N -0.79 0.47 0.50 1.44 -4.36 -0.67 -4.94 121.20 112.85 1tkw s ILE 21 Ca 0.12 -1.90 -0.05 0.00 -0.26 0.00 0.00 60.65 58.56 1tkw s ILE 21 Cb -0.10 -1.75 -0.02 0.00 1.25 0.00 0.00 42.46 41.84 1tkw s ILE 21 CO 0.02 -0.80 0.79 -0.44 0.24 0.00 0.00 174.94 174.75 1tkw s SER 22 N -3.03 6.08 0.17 4.36 0.01 -1.26 -2.09 113.70 117.94 1tkw s SER 22 Ca 0.14 0.81 -0.31 0.00 1.31 0.00 0.00 55.95 57.90 1tkw s SER 22 Cb 0.06 -2.07 -0.09 0.00 0.21 0.00 0.00 66.02 64.14 1tkw s SER 22 CO -0.04 -0.68 1.43 -2.16 0.41 0.00 0.00 173.24 172.20 1tkw s PRO 23 N -4.76 4.30 0.00 12.44 0.04 -1.26 -2.10 135.00 143.65 1tkw s PRO 23 Ca 0.48 2.18 0.00 0.00 0.04 0.00 0.00 61.00 63.71 1tkw s PRO 23 Cb -0.10 -3.19 0.00 0.00 0.04 0.00 0.00 34.50 31.25 1tkw s PRO 23 CO 0.44 -0.44 0.00 0.41 0.04 0.00 0.00 177.00 177.45 1tkw n GLY 24 N 3.13 1.53 3.76 0.56 0.00 0.94 -4.95 105.19 110.17 1tkw n GLY 24 Ca 0.10 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.71 1tkw n GLY 24 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1tkw s GLU 25 N -0.59 4.37 0.12 1.61 2.12 -0.89 -4.78 118.70 120.66 1tkw s GLU 25 Ca 0.00 2.16 -0.18 0.00 0.36 0.00 0.00 54.97 57.31 1tkw s GLU 25 Cb 0.00 -3.11 -0.07 0.00 0.26 0.00 0.00 34.13 31.21 1tkw s GLU 25 CO 0.00 -0.21 0.60 0.21 -0.54 0.00 0.00 175.26 175.32 1tkw s LYS 26 N -1.19 4.17 -0.24 4.30 2.20 -1.26 -3.82 119.74 123.88 1tkw s LYS 26 Ca 0.52 0.71 -0.04 0.00 -0.36 0.00 0.00 55.97 56.80 1tkw s LYS 26 Cb -0.39 -3.10 0.01 0.00 -1.51 0.00 0.00 37.83 32.84 1tkw s LYS 26 CO 0.47 0.55 -0.02 0.42 -0.36 0.00 0.00 175.35 176.41 1tkw s ILE 27 N -1.28 3.33 -0.51 5.43 1.01 -0.03 -0.46 121.20 128.69 1tkw s ILE 27 Ca 0.34 -0.71 -0.13 0.00 0.00 0.00 0.00 60.65 60.14 1tkw s ILE 27 Cb -0.18 -2.61 0.12 0.00 0.01 0.00 0.00 42.46 39.80 1tkw s ILE 27 CO 0.20 0.28 0.43 -0.69 0.00 0.00 0.00 174.94 175.15 1tkw s VAL 28 N 1.43 4.85 -0.28 2.92 1.01 0.36 -2.15 120.40 128.54 1tkw s VAL 28 Ca 0.03 -1.54 -0.27 0.00 0.00 0.00 0.00 61.98 60.20 1tkw s VAL 28 Cb -0.16 -4.10 0.01 0.00 0.00 0.00 0.00 36.38 32.13 1tkw s VAL 28 CO -0.03 -0.79 0.97 -0.36 0.00 0.00 0.00 175.10 174.89 1tkw s PHE 29 N 1.52 3.24 -0.08 5.22 0.08 -0.63 -1.71 117.98 125.63 1tkw s PHE 29 Ca 0.04 1.18 0.05 0.00 0.12 0.00 0.00 56.93 58.32 1tkw s PHE 29 Cb -0.28 -3.38 -0.01 0.00 -0.57 0.00 0.00 43.02 38.79 1tkw s PHE 29 CO 0.02 -0.59 -0.24 -1.59 -0.10 0.00 0.00 175.22 172.73 1tkw s LYS 30 N 3.26 2.78 0.06 0.44 -2.85 -0.63 -0.77 119.74 122.03 1tkw s LYS 30 Ca 0.41 -0.87 -0.30 0.00 -1.00 0.00 0.00 55.97 54.20 1tkw s LYS 30 Cb -0.14 -2.25 -0.09 0.00 -2.06 0.00 0.00 37.83 33.29 1tkw s LYS 30 CO 0.11 0.31 1.92 -0.80 0.10 0.00 0.00 175.35 176.99 1tkw s ASN 31 N 0.03 6.44 0.02 0.03 -0.87 0.49 -1.47 114.94 119.62 1tkw s ASN 31 Ca -0.09 2.70 -0.02 0.00 -1.57 0.00 0.00 52.86 53.88 1tkw s ASN 31 Cb -0.15 -2.54 -0.01 0.00 -0.02 0.00 0.00 41.25 38.53 1tkw s ASN 31 CO 0.06 -1.04 -0.04 -3.20 -2.57 0.00 0.00 177.10 170.31 1tkw n ASN 32 N 6.95 0.73 -3.59 -1.22 5.15 -0.84 -1.83 115.26 120.61 1tkw n ASN 32 Ca 0.19 0.10 -0.16 0.00 -0.60 0.00 0.00 54.58 54.11 1tkw n ASN 32 Cb 0.40 -0.24 -0.07 0.00 -0.53 0.00 0.00 39.78 39.34 1tkw n ASN 32 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1tkw s ALA 33 N -2.08 -1.51 0.00 5.20 0.00 -0.89 -4.91 121.76 117.58 1tkw s ALA 33 Ca -0.04 1.12 0.00 0.00 0.00 0.00 0.00 51.96 53.05 1tkw s ALA 33 Cb 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 23.12 23.05 1tkw s ALA 33 CO 0.05 -0.34 0.00 0.41 0.00 0.00 0.00 175.76 175.88 1tkw n GLY 34 N 1.18 0.45 3.71 0.00 0.00 -1.26 -3.94 105.19 105.33 1tkw n GLY 34 Ca -0.19 -0.60 -0.29 0.00 0.00 0.00 0.00 46.02 44.94 1tkw n GLY 34 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1tkw s PHE 35 N -2.00 2.15 0.61 1.61 -0.12 -1.26 -4.73 117.98 114.23 1tkw s PHE 35 Ca 0.00 0.91 -0.18 0.00 -0.05 0.00 0.00 56.93 57.60 1tkw s PHE 35 Cb 0.00 -3.32 -0.03 0.00 -0.63 0.00 0.00 43.02 39.04 1tkw s PHE 35 CO 0.00 -2.81 1.21 -1.25 -0.05 0.00 0.00 175.22 172.31 1tkw s PRO 36 N -5.08 2.88 0.12 1.99 0.04 -1.26 -5.06 135.00 128.62 1tkw s PRO 36 Ca 0.65 1.81 0.00 0.00 0.04 0.00 0.00 61.00 63.50 1tkw s PRO 36 Cb -0.17 -1.92 -0.04 0.00 0.04 0.00 0.00 34.50 32.41 1tkw s PRO 36 CO 0.56 -1.27 -0.00 -1.01 0.04 0.00 0.00 177.00 175.31 1tkw s HIS 37 N -1.66 0.92 0.12 0.56 3.76 -0.58 -4.92 115.29 113.48 1tkw s HIS 37 Ca 0.77 -1.07 -0.18 0.00 -0.15 0.00 0.00 55.06 54.43 1tkw s HIS 37 Cb -0.30 -0.54 0.04 0.00 1.11 0.00 0.00 32.58 32.89 1tkw s HIS 37 CO 0.35 -0.31 0.45 0.54 -0.85 0.00 0.00 174.74 174.92 1tkw s ASN 38 N -3.06 -0.33 -0.23 1.40 4.22 -1.26 -0.12 114.94 115.56 1tkw s ASN 38 Ca 0.18 -0.18 0.00 0.00 -2.14 0.00 0.00 52.86 50.73 1tkw s ASN 38 Cb 0.07 0.50 0.03 0.00 1.28 0.00 0.00 41.25 43.13 1tkw s ASN 38 CO -0.01 -0.85 -0.12 -0.63 -2.04 0.00 0.00 177.10 173.45 1tkw s ILE 39 N -3.54 2.43 -0.10 0.54 1.09 -1.26 -4.06 121.20 116.29 1tkw s ILE 39 Ca 0.01 -1.15 0.04 0.00 -1.10 0.00 0.00 60.65 58.45 1tkw s ILE 39 Cb 0.01 -2.21 0.00 0.00 -1.06 0.00 0.00 42.46 39.20 1tkw s ILE 39 CO -0.10 0.26 -0.22 -0.69 -0.10 0.00 0.00 174.94 174.08 1tkw s VAL 40 N 1.26 1.96 -0.07 2.92 1.01 -0.47 -1.01 120.40 126.00 1tkw s VAL 40 Ca -0.00 -0.96 -0.21 0.00 0.00 0.00 0.00 61.98 60.80 1tkw s VAL 40 Cb -0.16 -1.71 -0.04 0.00 0.00 0.00 0.00 36.38 34.47 1tkw s VAL 40 CO -0.07 0.54 0.62 -0.36 0.00 0.00 0.00 175.10 175.82 1tkw s PHE 41 N 0.45 3.57 -0.21 5.22 0.08 -1.26 -0.96 117.98 124.87 1tkw s PHE 41 Ca -0.17 1.13 -0.29 0.00 0.12 0.00 0.00 56.93 57.72 1tkw s PHE 41 Cb -0.17 -2.70 -0.04 0.00 -0.57 0.00 0.00 43.02 39.54 1tkw s PHE 41 CO 0.07 0.15 1.85 0.34 -0.10 0.00 0.00 175.22 177.53 1tkw s ASP 42 N 0.61 6.05 0.61 1.36 -1.08 0.84 -4.85 116.67 120.22 1tkw s ASP 42 Ca 0.33 1.76 0.37 0.00 -0.52 0.00 0.00 52.55 54.49 1tkw s ASP 42 Cb -0.17 -2.53 2.02 0.00 -1.46 0.00 0.00 42.92 40.79 1tkw s ASP 42 CO 0.15 -1.50 2.26 1.05 0.52 0.00 0.00 175.17 177.65 1tkw h GLU 43 N 12.24 0.00 -0.01 4.34 4.11 -1.94 -0.46 114.58 132.86 1tkw h GLU 43 Ca -0.38 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.05 1tkw h GLU 43 Cb 1.19 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.44 1tkw h GLU 43 CO 0.99 0.02 -0.29 -0.25 0.07 0.00 0.00 179.01 179.55 1tkw n ASP 44 N -3.37 1.32 -2.15 3.06 8.00 -1.26 -4.32 116.55 117.82 1tkw n ASP 44 Ca -0.02 -1.09 -0.14 0.00 0.71 0.00 0.00 54.79 54.25 1tkw n ASP 44 Cb 0.12 0.21 0.04 0.00 -0.02 0.00 0.00 41.12 41.47 1tkw n ASP 44 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61 1tkw n SER 45 N -0.43 3.60 -4.38 -2.24 7.64 -0.19 -5.05 113.62 112.57 1tkw n SER 45 Ca 0.12 -3.19 -0.19 0.00 1.01 0.00 0.00 58.87 56.61 1tkw n SER 45 Cb 0.38 -0.39 -0.10 0.00 -1.01 0.00 0.00 64.21 63.08 1tkw n SER 45 CO 0.00 0.00 0.00 0.27 -3.01 0.00 0.00 175.04 172.30 1tkw s ILE 46 N -4.13 1.05 0.39 0.44 -4.36 -1.21 -1.71 121.20 111.67 1tkw s ILE 46 Ca 0.43 -2.02 -0.27 0.00 -0.26 0.00 0.00 60.65 58.52 1tkw s ILE 46 Cb 0.38 -2.59 -0.10 0.00 1.25 0.00 0.00 42.46 41.40 1tkw s ILE 46 CO 0.00 -0.13 1.46 -2.16 0.24 0.00 0.00 174.94 174.35 1tkw s PRO 47 N -3.90 4.01 0.26 0.37 0.04 -1.25 -4.91 135.00 129.63 1tkw s PRO 47 Ca 0.34 2.51 -0.30 0.00 0.04 0.00 0.00 61.00 63.58 1tkw s PRO 47 Cb 0.07 -2.89 -0.13 0.00 0.04 0.00 0.00 34.50 31.59 1tkw s PRO 47 CO 0.13 -0.59 1.35 0.43 0.04 0.00 0.00 177.00 178.36 1tkw n SER 48 N 0.31 2.63 0.00 6.66 7.64 -1.26 -2.43 113.62 127.17 1tkw n SER 48 Ca 0.02 1.16 0.00 0.00 1.01 0.00 0.00 58.87 61.06 1tkw n SER 48 Cb 0.40 -1.43 0.00 0.00 -1.01 0.00 0.00 64.21 62.17 1tkw n SER 48 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1tkw n GLY 49 N 1.81 1.33 3.73 0.23 0.00 -1.26 -5.04 105.19 105.99 1tkw n GLY 49 Ca 0.10 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.71 1tkw n GLY 49 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1tkw s VAL 50 N -2.55 4.60 -0.41 1.61 1.01 -1.02 -5.01 120.40 118.64 1tkw s VAL 50 Ca 0.00 1.93 -0.24 0.00 0.00 0.00 0.00 61.98 63.67 1tkw s VAL 50 Cb 0.00 -4.26 0.02 0.00 0.00 0.00 0.00 36.38 32.14 1tkw s VAL 50 CO 0.00 0.32 0.83 -0.62 0.00 0.00 0.00 175.10 175.63 1tkw s ASP 51 N 0.05 6.51 0.51 3.32 -1.08 -1.26 -4.92 116.67 119.81 1tkw s ASP 51 Ca 0.45 0.20 0.27 0.00 -0.52 0.00 0.00 52.55 52.94 1tkw s ASP 51 Cb -0.22 -2.41 1.38 0.00 -1.46 0.00 0.00 42.92 40.20 1tkw s ASP 51 CO 0.27 -0.86 2.04 0.00 0.52 0.00 0.00 175.17 177.14 1tkw h ALA 52 N 8.75 1.24 0.00 3.66 0.00 -1.95 -2.56 119.26 128.40 1tkw h ALA 52 Ca -0.24 -0.12 -0.03 0.00 0.00 0.00 0.00 54.91 54.52 1tkw h ALA 52 Cb 1.09 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.85 1tkw h ALA 52 CO 0.96 0.17 -0.13 0.66 0.00 0.00 0.00 179.25 180.91 1tkw h SER 53 N 0.00 0.00 1.51 0.00 4.64 -1.91 -2.23 113.55 115.56 1tkw h SER 53 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1tkw h SER 53 Cb 0.39 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.48 1tkw h SER 53 CO 0.02 0.13 -0.27 0.11 -0.87 0.00 0.00 176.83 175.95 1tkw h LYS 54 N 0.00 0.00 0.00 4.77 1.57 -1.87 -3.37 116.57 117.67 1tkw h LYS 54 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1tkw h LYS 54 Cb 0.51 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.82 1tkw h LYS 54 CO 0.02 0.00 0.00 0.44 -0.57 0.00 0.00 179.45 179.34 1tkw n ILE 55 N -2.65 0.35 -4.29 1.86 -5.35 -1.05 -5.02 119.36 103.21 1tkw n ILE 55 Ca 0.04 -0.60 -0.16 0.00 -0.27 0.00 0.00 62.75 61.75 1tkw n ILE 55 Cb 0.49 0.91 -0.10 0.00 -1.74 0.00 0.00 39.64 39.20 1tkw n ILE 55 CO 0.00 0.00 0.00 -0.44 -1.76 0.00 0.00 176.55 174.35 1tkw s SER 56 N -0.35 1.88 0.56 7.28 0.01 -0.87 -4.82 113.70 117.39 1tkw s SER 56 Ca 0.00 -1.10 -0.09 0.00 1.31 0.00 0.00 55.95 56.07 1tkw s SER 56 Cb 0.00 -0.01 -0.04 0.00 0.21 0.00 0.00 66.02 66.18 1tkw s SER 56 CO 0.00 -0.39 0.93 -0.04 0.41 0.00 0.00 173.24 174.14 1tkw s MET 57 N -3.79 3.58 0.44 12.44 -1.94 -0.18 -4.85 119.30 125.00 1tkw s MET 57 Ca 0.22 0.52 -0.23 0.00 -1.71 0.00 0.00 55.69 54.49 1tkw s MET 57 Cb 0.04 -2.20 -0.08 0.00 2.01 0.00 0.00 34.83 34.59 1tkw s MET 57 CO 0.04 -0.42 1.08 0.45 -0.01 0.00 0.00 175.02 176.17 1tkw s SER 58 N -4.15 6.47 0.62 3.03 0.15 -1.26 -4.66 113.70 113.90 1tkw s SER 58 Ca 0.52 2.09 0.31 0.00 0.70 0.00 0.00 55.95 59.57 1tkw s SER 58 Cb -0.11 -2.58 1.73 0.00 -1.71 0.00 0.00 66.02 63.35 1tkw s SER 58 CO 0.50 -0.70 2.06 1.05 1.20 0.00 0.00 173.24 177.36 1tkw h GLU 59 N 2.13 0.00 -0.01 5.44 4.11 -1.96 0.16 114.58 124.46 1tkw h GLU 59 Ca -0.49 0.00 0.00 0.00 0.07 0.00 0.00 59.36 58.94 1tkw h GLU 59 Cb 1.23 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.48 1tkw h GLU 59 CO 0.61 0.00 -0.50 0.39 0.07 0.00 0.00 179.01 179.57 1tkw n GLU 60 N -3.45 0.47 -3.25 1.06 4.71 -1.26 -4.92 120.64 114.00 1tkw n GLU 60 Ca 0.01 -0.32 -0.34 0.00 -0.01 0.00 0.00 57.16 56.49 1tkw n GLU 60 Cb 0.35 -1.49 -0.06 0.00 -1.01 0.00 0.00 31.44 29.23 1tkw n GLU 60 CO 0.00 0.00 0.00 -0.51 0.09 0.00 0.00 177.13 176.71 1tkw s ASP 61 N -2.75 6.84 -0.00 1.62 1.01 0.57 -5.09 116.67 118.87 1tkw s ASP 61 Ca 0.16 1.18 -0.04 0.00 0.71 0.00 0.00 52.55 54.56 1tkw s ASP 61 Cb 0.18 -2.33 -0.00 0.00 1.01 0.00 0.00 42.92 41.78 1tkw s ASP 61 CO 0.65 -0.02 0.08 -0.76 0.21 0.00 0.00 175.17 175.34 1tkw s LEU 62 N -2.34 1.75 -0.46 1.23 1.43 -1.26 -4.74 118.68 114.28 1tkw s LEU 62 Ca 0.44 -0.18 -0.17 0.00 -1.03 0.00 0.00 54.13 53.20 1tkw s LEU 62 Cb -0.14 0.44 0.05 0.00 0.03 0.00 0.00 46.19 46.57 1tkw s LEU 62 CO 0.20 -0.26 0.47 -0.76 0.23 0.00 0.00 176.35 176.22 1tkw s LEU 63 N -1.03 5.16 -0.02 1.79 1.43 0.83 -4.92 118.68 121.92 1tkw s LEU 63 Ca -0.11 -0.97 0.12 0.00 -1.03 0.00 0.00 54.13 52.13 1tkw s LEU 63 Cb -0.06 -2.33 0.36 0.00 0.03 0.00 0.00 46.19 44.19 1tkw s LEU 63 CO 0.01 -0.69 1.30 -0.46 0.23 0.00 0.00 176.35 176.73 1tkw n ASN 64 N 5.62 3.12 -4.19 2.29 6.94 -1.26 -1.53 115.26 126.24 1tkw n ASN 64 Ca -0.09 -2.08 -0.23 0.00 -0.02 0.00 0.00 54.58 52.15 1tkw n ASN 64 Cb 0.46 -0.28 -0.14 0.00 -2.36 0.00 0.00 39.78 37.45 1tkw n ASN 64 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1tkw s ALA 65 N -1.15 1.46 0.14 -2.53 0.00 -1.26 -4.74 121.76 113.68 1tkw s ALA 65 Ca 0.27 -0.90 -0.31 0.00 0.00 0.00 0.00 51.96 51.01 1tkw s ALA 65 Cb 0.15 -0.28 -0.10 0.00 0.00 0.00 0.00 23.12 22.89 1tkw s ALA 65 CO 0.17 0.32 1.74 0.21 0.00 0.00 0.00 175.76 178.20 1tkw s LYS 66 N -1.01 4.16 0.00 0.00 2.20 -1.26 -2.24 119.74 121.58 1tkw s LYS 66 Ca 0.05 2.52 0.00 0.00 -0.36 0.00 0.00 55.97 58.18 1tkw s LYS 66 Cb -0.08 -3.43 0.00 0.00 -1.51 0.00 0.00 37.83 32.81 1tkw s LYS 66 CO 0.01 -0.77 0.00 0.41 -0.36 0.00 0.00 175.35 174.64 1tkw n GLY 67 N 4.07 1.95 3.77 5.54 0.00 -0.76 -5.00 105.19 114.77 1tkw n GLY 67 Ca 0.16 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.77 1tkw n GLY 67 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1tkw s GLU 68 N -0.89 4.12 0.12 1.61 2.02 -0.95 -4.59 118.70 120.14 1tkw s GLU 68 Ca 0.00 2.56 0.07 0.00 0.02 0.00 0.00 54.97 57.62 1tkw s GLU 68 Cb 0.00 -2.98 -0.04 0.00 0.10 0.00 0.00 34.13 31.21 1tkw s GLU 68 CO 0.00 -0.54 -0.16 0.95 0.02 0.00 0.00 175.26 175.53 1tkw s THR 69 N -0.89 1.45 -0.18 3.63 -4.23 -1.26 -0.38 115.64 113.77 1tkw s THR 69 Ca 0.55 -1.69 -0.01 0.00 -1.18 0.00 0.00 61.69 59.36 1tkw s THR 69 Cb -0.47 -1.55 0.05 0.00 1.34 0.00 0.00 72.50 71.87 1tkw s THR 69 CO 0.60 -0.34 -0.04 0.12 -0.54 0.00 0.00 174.62 174.42 1tkw s PHE 70 N -1.92 1.74 -0.03 3.99 5.36 0.05 -4.97 117.98 122.20 1tkw s PHE 70 Ca 0.09 -1.17 -0.01 0.00 -0.96 0.00 0.00 56.93 54.87 1tkw s PHE 70 Cb -0.06 -1.33 -0.04 0.00 -0.34 0.00 0.00 43.02 41.25 1tkw s PHE 70 CO 0.04 -0.64 0.06 -1.21 -1.46 0.00 0.00 175.22 172.01 1tkw s GLU 71 N 1.62 3.05 -0.09 10.12 2.02 -1.26 -1.60 118.70 132.56 1tkw s GLU 71 Ca -0.01 -0.45 -0.14 0.00 0.02 0.00 0.00 54.97 54.39 1tkw s GLU 71 Cb -0.16 -2.85 0.03 0.00 0.10 0.00 0.00 34.13 31.25 1tkw s GLU 71 CO -0.07 0.67 0.36 0.54 0.02 0.00 0.00 175.26 176.77 1tkw s VAL 72 N -1.11 0.02 -0.17 2.63 0.11 -0.92 -4.96 120.40 116.01 1tkw s VAL 72 Ca 0.20 -0.16 0.01 0.00 -2.93 0.00 0.00 61.98 59.09 1tkw s VAL 72 Cb -0.12 -0.57 0.01 0.00 -1.53 0.00 0.00 36.38 34.17 1tkw s VAL 72 CO 0.10 -0.09 -0.18 0.00 -3.33 0.00 0.00 175.10 171.60 1tkw s ALA 73 N -0.38 2.38 -0.09 1.54 0.00 -1.26 -0.85 121.76 123.10 1tkw s ALA 73 Ca -0.05 -1.14 -0.08 0.00 0.00 0.00 0.00 51.96 50.69 1tkw s ALA 73 Cb -0.03 -1.18 -0.04 0.00 0.00 0.00 0.00 23.12 21.86 1tkw s ALA 73 CO 0.02 -0.20 0.18 -0.51 0.00 0.00 0.00 175.76 175.25 1tkw s LEU 74 N 1.07 4.40 -0.04 0.00 1.43 -1.25 -4.85 118.68 119.44 1tkw s LEU 74 Ca -0.01 0.52 0.00 0.00 -1.03 0.00 0.00 54.13 53.62 1tkw s LEU 74 Cb -0.14 -2.19 -0.02 0.00 0.03 0.00 0.00 46.19 43.86 1tkw s LEU 74 CO -0.06 0.38 -0.03 -1.54 0.23 0.00 0.00 176.35 175.33 1tkw n SER 75 N 1.85 3.63 -4.74 2.29 3.41 -1.26 -0.04 113.62 118.76 1tkw n SER 75 Ca -0.18 -0.02 -0.41 0.00 -0.26 0.00 0.00 58.87 57.99 1tkw n SER 75 Cb 0.54 -0.06 -0.03 0.00 -0.26 0.00 0.00 64.21 64.41 1tkw n SER 75 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 1tkw s ASN 76 N -4.39 6.81 0.51 4.04 0.01 -1.26 -4.74 114.94 115.92 1tkw s ASN 76 Ca -0.05 2.49 -0.17 0.00 -0.71 0.00 0.00 52.86 54.42 1tkw s ASN 76 Cb 0.01 -2.61 -0.08 0.00 0.41 0.00 0.00 41.25 38.98 1tkw s ASN 76 CO 0.09 -0.59 0.99 -0.54 -1.51 0.00 0.00 177.10 175.54 1tkw s LYS 77 N -0.18 3.88 0.00 -0.60 -0.14 -1.26 -4.74 119.74 116.71 1tkw s LYS 77 Ca 0.58 1.03 0.00 0.00 -1.36 0.00 0.00 55.97 56.22 1tkw s LYS 77 Cb -0.38 -2.12 0.00 0.00 -1.68 0.00 0.00 37.83 33.64 1tkw s LYS 77 CO 0.40 -0.33 0.00 0.41 -0.76 0.00 0.00 175.35 175.07 1tkw n GLY 78 N -1.30 0.83 3.74 -3.33 0.00 -0.88 -4.82 105.19 99.42 1tkw n GLY 78 Ca 0.07 -2.00 -0.35 0.00 0.00 0.00 0.00 46.02 43.74 1tkw n GLY 78 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1tkw s GLU 79 N -1.53 3.49 -0.18 1.61 2.02 -1.26 -1.27 118.70 121.57 1tkw s GLU 79 Ca 0.00 -0.29 0.00 0.00 0.02 0.00 0.00 54.97 54.71 1tkw s GLU 79 Cb 0.00 -3.08 0.01 0.00 0.10 0.00 0.00 34.13 31.17 1tkw s GLU 79 CO 0.00 0.58 -0.17 0.71 0.02 0.00 0.00 175.26 176.40 1tkw s TYR 80 N -0.50 2.80 -0.23 1.61 1.51 0.48 -3.96 117.35 119.07 1tkw s TYR 80 Ca 0.10 -1.50 -0.12 0.00 -1.01 0.00 0.00 57.07 54.55 1tkw s TYR 80 Cb -0.12 -1.94 -0.05 0.00 -0.11 0.00 0.00 41.96 39.74 1tkw s TYR 80 CO 0.02 -0.75 0.22 -1.12 -1.11 0.00 0.00 175.55 172.81 1tkw s SER 81 N 1.28 6.19 0.31 2.29 0.01 -0.69 -1.38 113.70 121.71 1tkw s SER 81 Ca 0.04 0.21 0.04 0.00 1.31 0.00 0.00 55.95 57.55 1tkw s SER 81 Cb -0.13 -2.14 -0.06 0.00 0.21 0.00 0.00 66.02 63.90 1tkw s SER 81 CO -0.10 0.03 0.03 0.72 0.41 0.00 0.00 173.24 174.33 1tkw s PHE 82 N 1.12 1.97 0.18 2.43 -0.12 -0.50 -0.11 117.98 122.94 1tkw s PHE 82 Ca 0.10 -0.89 -0.24 0.00 -0.05 0.00 0.00 56.93 55.86 1tkw s PHE 82 Cb -0.14 -1.26 0.05 0.00 -0.63 0.00 0.00 43.02 41.05 1tkw s PHE 82 CO 0.05 0.08 0.78 1.52 -0.05 0.00 0.00 175.22 177.61 1tkw s TYR 83 N -3.22 -0.27 -0.29 3.49 -0.85 -0.14 -1.74 117.35 114.33 1tkw s TYR 83 Ca 0.35 -0.05 -0.15 0.00 -0.52 0.00 0.00 57.07 56.70 1tkw s TYR 83 Cb 0.08 0.63 -0.03 0.00 0.38 0.00 0.00 41.96 43.02 1tkw s TYR 83 CO 0.14 -0.95 0.35 0.00 -1.52 0.00 0.00 175.55 173.58 1tkw h SER 85 N 8.29 -0.41 0.73 0.00 4.64 -1.91 0.44 113.55 125.33 1tkw h SER 85 Ca -0.31 0.09 0.00 0.00 -0.47 0.00 0.00 61.79 61.09 1tkw h SER 85 Cb 1.16 0.21 0.00 0.00 -0.31 0.00 0.00 62.40 63.46 1tkw h SER 85 CO 0.65 -0.17 0.00 -0.81 -0.87 0.00 0.00 176.83 175.63 1tkw n PRO 86 N -5.28 0.05 -0.35 4.77 -0.04 -1.26 -3.55 135.00 129.35 1tkw n PRO 86 Ca -0.02 0.22 0.04 0.00 -0.04 0.00 0.00 63.50 63.70 1tkw n PRO 86 Cb 0.20 -1.58 0.06 0.00 -0.04 0.00 0.00 33.50 32.14 1tkw n PRO 86 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 1tkw n HIS 87 N -1.68 0.00 -0.18 0.54 8.25 -0.85 -4.79 115.22 116.51 1tkw n HIS 87 Ca 0.04 -0.47 -0.03 0.00 -0.26 0.00 0.00 57.72 57.00 1tkw n HIS 87 Cb 0.24 -0.10 0.17 0.00 1.12 0.00 0.00 29.99 31.42 1tkw n HIS 87 CO 0.00 0.00 0.00 0.37 0.64 0.00 0.00 176.34 177.35 1tkw h GLN 88 N 0.05 0.94 0.00 -0.41 4.15 -0.18 -1.70 115.11 117.95 1tkw h GLN 88 Ca -0.01 -0.16 -0.07 0.00 0.77 0.00 0.00 58.65 59.18 1tkw h GLN 88 Cb 1.24 -0.16 -0.01 0.00 0.21 0.00 0.00 27.48 28.76 1tkw h GLN 88 CO 0.00 0.78 -0.33 0.78 -1.93 0.00 0.00 178.83 178.14 1tkw h GLY 89 N 1.02 0.00 2.00 2.39 0.00 -1.85 -2.01 103.07 104.62 1tkw h GLY 89 Ca 0.21 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.54 1tkw h GLY 89 CO -0.02 0.00 0.00 0.00 0.00 0.00 0.00 176.54 176.52 1tkw n ALA 90 N -2.45 1.74 0.00 3.60 0.00 -0.69 -4.84 120.51 117.87 1tkw n ALA 90 Ca -0.02 0.03 0.00 0.00 0.00 0.00 0.00 53.44 53.45 1tkw n ALA 90 Cb 0.38 -1.35 0.00 0.00 0.00 0.00 0.00 19.45 18.47 1tkw n ALA 90 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1tkw n GLY 91 N 0.18 0.92 3.51 0.00 0.00 -0.76 -4.99 105.19 104.05 1tkw n GLY 91 Ca 0.03 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.66 1tkw n GLY 91 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 173.32 173.19 1tkw n MET 92 N -1.75 2.66 -4.29 1.61 0.00 -0.90 -4.86 117.12 109.59 1tkw n MET 92 Ca 0.00 -2.96 -0.15 0.00 -0.00 0.00 0.00 57.70 54.59 1tkw n MET 92 Cb 0.00 -3.53 -0.10 0.00 0.00 0.00 0.00 33.22 29.58 1tkw n MET 92 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 175.97 176.11 1tkw s VAL 93 N 6.15 0.89 0.26 1.12 -7.23 -1.26 -2.23 120.40 118.11 1tkw s VAL 93 Ca 0.58 -2.01 -0.21 0.00 -1.81 0.00 0.00 61.98 58.52 1tkw s VAL 93 Cb 0.04 -2.22 0.03 0.00 0.56 0.00 0.00 36.38 34.78 1tkw s VAL 93 CO 0.09 -0.41 0.73 -0.83 -0.31 0.00 0.00 175.10 174.36 1tkw s GLY 94 N -3.24 -0.13 -0.10 2.32 0.00 -0.71 -4.60 107.32 100.85 1tkw s GLY 94 Ca 0.26 -0.23 -0.05 0.00 0.00 0.00 0.00 44.72 44.70 1tkw s GLY 94 CO 0.06 -0.07 0.23 1.25 0.00 0.00 0.00 173.10 174.58 1tkw s LYS 95 N -3.87 0.17 -0.06 2.90 2.20 -0.56 -1.42 119.74 119.11 1tkw s LYS 95 Ca 0.10 0.55 0.03 0.00 -0.36 0.00 0.00 55.97 56.30 1tkw s LYS 95 Cb -0.05 -0.12 -0.02 0.00 -1.51 0.00 0.00 37.83 36.12 1tkw s LYS 95 CO 0.05 -0.19 -0.15 0.54 -0.36 0.00 0.00 175.35 175.24 1tkw s VAL 96 N 1.52 2.97 -0.21 4.02 0.11 -0.48 -2.88 120.40 125.45 1tkw s VAL 96 Ca -0.07 -0.75 -0.03 0.00 -2.93 0.00 0.00 61.98 58.21 1tkw s VAL 96 Cb -0.11 -2.17 -0.00 0.00 -1.53 0.00 0.00 36.38 32.57 1tkw s VAL 96 CO -0.08 0.58 -0.08 -0.89 -3.33 0.00 0.00 175.10 171.30 1tkw s THR 97 N -0.58 3.09 -0.45 5.04 2.01 -0.80 -0.38 115.64 123.58 1tkw s THR 97 Ca 0.08 -0.59 -0.20 0.00 0.31 0.00 0.00 61.69 61.29 1tkw s THR 97 Cb -0.11 -2.39 0.03 0.00 0.01 0.00 0.00 72.50 70.04 1tkw s THR 97 CO 0.01 0.45 0.63 -0.69 -0.69 0.00 0.00 174.62 174.33 1tkw s VAL 98 N 1.37 4.85 0.00 3.82 1.01 -0.39 -1.67 120.40 129.38 1tkw s VAL 98 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 61.98 62.03 1tkw s VAL 98 Cb -0.14 -4.21 0.00 0.00 0.00 0.00 0.00 36.38 32.03 1tkw s VAL 98 CO -0.05 -0.62 0.39 -0.46 0.00 0.00 0.00 175.10 174.37