#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 5.82 -0.12 9.51 1.11 -1.26 -0.44 116.67 131.28 1tkw s ASP 2 Ca 0.00 0.15 0.02 0.00 0.18 0.00 0.00 52.55 52.90 1tkw s ASP 2 Cb 0.00 -1.98 0.01 0.00 1.07 0.00 0.00 42.92 42.02 1tkw s ASP 2 CO 0.00 0.20 -0.18 -0.69 1.18 0.00 0.00 175.17 175.68 1tkw s VAL 3 N 0.19 1.74 0.06 -1.27 1.01 -0.59 -4.53 120.40 117.02 1tkw s VAL 3 Ca 0.06 -0.79 -0.26 0.00 0.00 0.00 0.00 61.98 60.99 1tkw s VAL 3 Cb -0.12 -1.57 -0.06 0.00 0.00 0.00 0.00 36.38 34.64 1tkw s VAL 3 CO -0.00 0.49 0.80 -0.76 0.00 0.00 0.00 175.10 175.63 1tkw s LEU 4 N 0.93 4.47 -0.69 3.92 1.43 -0.05 -1.48 118.68 127.21 1tkw s LEU 4 Ca -0.06 1.52 -0.18 0.00 -1.03 0.00 0.00 54.13 54.38 1tkw s LEU 4 Cb -0.15 -3.30 0.13 0.00 0.03 0.00 0.00 46.19 42.90 1tkw s LEU 4 CO -0.02 0.01 0.77 -0.76 0.23 0.00 0.00 176.35 176.58 1tkw s LEU 5 N -0.11 5.67 0.00 1.79 1.43 -0.43 -1.58 118.68 125.45 1tkw s LEU 5 Ca 0.40 -1.81 0.00 0.00 -1.03 0.00 0.00 54.13 51.69 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 0.24 -0.98 0.00 0.61 0.23 0.00 0.00 176.35 176.45 1tkw n GLY 6 N 5.05 1.81 3.72 -3.19 0.00 -0.78 -1.89 105.19 109.90 1tkw n GLY 6 Ca 0.00 -1.28 -0.29 0.00 0.00 0.00 0.00 46.02 44.45 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 1.36 -0.26 4.61 0.00 0.21 -3.85 121.76 123.83 1tkw s ALA 7 Ca 0.00 -0.29 0.26 0.00 0.00 0.00 0.00 51.96 51.93 1tkw s ALA 7 Cb 0.00 -3.12 1.17 0.00 0.00 0.00 0.00 23.12 21.17 1tkw s ALA 7 CO 0.00 -2.52 1.78 -0.44 0.00 0.00 0.00 175.76 174.58 1tkw h ASP 8 N -1.67 0.00 -0.63 0.00 5.19 -1.96 -1.57 116.42 115.78 1tkw h ASP 8 Ca -0.52 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 55.89 1tkw h ASP 8 Cb 1.31 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.82 1tkw h ASP 8 CO 0.58 0.00 0.00 -0.90 -3.12 0.00 0.00 179.24 175.80 1tkw n ASP 9 N -2.42 3.39 0.00 6.45 5.75 -1.26 -4.91 116.55 123.55 1tkw n ASP 9 Ca 0.01 -2.00 0.00 0.00 -0.01 0.00 0.00 54.79 52.79 1tkw n ASP 9 Cb 0.19 -0.42 0.00 0.00 -1.03 0.00 0.00 41.12 39.86 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 1.51 0.64 3.77 6.12 0.00 -0.59 -5.04 105.19 111.59 1tkw n GLY 10 Ca 0.21 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.83 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 -2.04 6.88 -1.11 1.61 0.01 -1.26 -4.75 113.70 113.04 1tkw s SER 11 Ca 0.00 2.45 -0.19 0.00 1.31 0.00 0.00 55.95 59.52 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 -0.44 1.43 -0.76 0.41 0.00 0.00 173.24 173.88 1tkw s LEU 12 N -1.87 4.34 0.06 2.44 1.43 -1.26 -0.62 118.68 123.20 1tkw s LEU 12 Ca 0.50 -2.19 -0.22 0.00 -1.03 0.00 0.00 54.13 51.19 1tkw s LEU 12 Cb -0.34 -2.49 0.05 0.00 0.03 0.00 0.00 46.19 43.44 1tkw s LEU 12 CO 0.45 -1.14 0.51 0.00 0.23 0.00 0.00 176.35 176.40 1tkw s ALA 13 N 3.42 -1.28 -0.01 4.21 0.00 -1.26 -3.93 121.76 122.91 1tkw s ALA 13 Ca 0.44 0.52 -0.24 0.00 0.00 0.00 0.00 51.96 52.67 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 -0.03 -0.53 0.75 -0.06 0.00 0.00 0.00 175.76 175.89 1tkw s PHE 14 N -2.62 3.65 -0.26 0.00 0.08 -1.26 -1.87 117.98 115.69 1tkw s PHE 14 Ca -0.04 1.37 0.01 0.00 0.12 0.00 0.00 56.93 58.39 1tkw s PHE 14 Cb -0.00 -2.83 0.07 0.00 -0.57 0.00 0.00 43.02 39.69 1tkw s PHE 14 CO -0.03 0.16 -0.03 0.08 -0.10 0.00 0.00 175.22 175.30 1tkw s VAL 15 N 0.44 1.68 0.76 -0.44 1.01 -0.61 -1.46 120.40 121.78 1tkw s VAL 15 Ca 0.39 -1.49 -0.12 0.00 0.00 0.00 0.00 61.98 60.76 1tkw s VAL 15 Cb -0.19 -2.00 0.05 0.00 0.00 0.00 0.00 36.38 34.23 1tkw s VAL 15 CO 0.21 -0.24 1.13 -2.16 0.00 0.00 0.00 175.10 174.04 1tkw s PRO 16 N 1.29 2.42 -0.20 2.72 0.04 -1.26 -0.87 135.00 139.14 1tkw s PRO 16 Ca -0.02 0.34 0.16 0.00 0.04 0.00 0.00 61.00 61.52 1tkw s PRO 16 Cb -0.19 -1.98 -0.23 0.00 0.04 0.00 0.00 34.50 32.14 1tkw s PRO 16 CO -0.08 -1.32 0.04 -1.13 0.04 0.00 0.00 177.00 174.55 1tkw n SER 17 N -3.18 0.36 -4.08 6.66 3.41 -0.53 -4.83 113.62 111.43 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 0.59 0.86 -0.16 0.00 -0.26 0.00 0.00 64.21 65.23 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 -2.47 2.71 0.21 4.33 2.02 -1.26 -1.41 118.70 122.83 1tkw s GLU 18 Ca -0.12 -0.72 -0.14 0.00 0.02 0.00 0.00 54.97 54.01 1tkw s GLU 18 Cb 0.06 -2.38 0.01 0.00 0.10 0.00 0.00 34.13 31.92 1tkw s GLU 18 CO 0.78 -0.22 0.47 -0.59 0.02 0.00 0.00 175.26 175.72 1tkw s PHE 19 N 1.37 0.13 0.07 1.61 -0.71 -1.15 -5.02 117.98 114.28 1tkw s PHE 19 Ca 0.05 -0.49 0.09 0.00 -1.04 0.00 0.00 56.93 55.54 1tkw s PHE 19 Cb -0.13 0.26 -0.03 0.00 -1.21 0.00 0.00 43.02 41.91 1tkw s PHE 19 CO -0.12 -0.92 -0.25 -1.12 -1.34 0.00 0.00 175.22 171.47 1tkw s SER 20 N -2.94 2.99 0.07 1.98 0.01 -1.26 -1.85 113.70 112.70 1tkw s SER 20 Ca 0.15 -0.61 -0.01 0.00 1.31 0.00 0.00 55.95 56.79 1tkw s SER 20 Cb -0.00 -0.24 -0.04 0.00 0.21 0.00 0.00 66.02 65.94 1tkw s SER 20 CO 0.02 0.21 -0.01 0.27 0.41 0.00 0.00 173.24 174.14 1tkw s ILE 21 N -0.88 0.19 0.51 1.44 -4.36 -0.60 -4.94 121.20 112.56 1tkw s ILE 21 Ca 0.11 -1.83 -0.05 0.00 -0.26 0.00 0.00 60.65 58.62 1tkw s ILE 21 Cb -0.10 -1.64 -0.02 0.00 1.25 0.00 0.00 42.46 41.96 1tkw s ILE 21 CO 0.03 -0.88 0.80 -0.44 0.24 0.00 0.00 174.94 174.69 1tkw s SER 22 N -2.95 6.01 0.18 4.36 0.01 -1.26 -2.08 113.70 117.97 1tkw s SER 22 Ca 0.11 0.78 -0.31 0.00 1.31 0.00 0.00 55.95 57.84 1tkw s SER 22 Cb 0.08 -2.00 -0.09 0.00 0.21 0.00 0.00 66.02 64.22 1tkw s SER 22 CO -0.07 -0.73 1.43 -2.16 0.41 0.00 0.00 173.24 172.11 1tkw s PRO 23 N -4.79 4.30 0.00 12.44 0.04 -1.26 -2.14 135.00 143.59 1tkw s PRO 23 Ca 0.49 2.20 0.00 0.00 0.04 0.00 0.00 61.00 63.73 1tkw s PRO 23 Cb -0.10 -3.18 0.00 0.00 0.04 0.00 0.00 34.50 31.26 1tkw s PRO 23 CO 0.44 -0.43 0.00 0.41 0.04 0.00 0.00 177.00 177.46 1tkw n GLY 24 N 2.95 1.53 3.76 0.56 0.00 0.10 -4.95 105.19 109.15 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 -0.50 4.43 0.12 1.61 2.12 -0.91 -4.79 118.70 120.79 1tkw s GLU 25 Ca 0.00 2.10 -0.17 0.00 0.36 0.00 0.00 54.97 57.26 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 -0.10 0.57 0.21 -0.54 0.00 0.00 175.26 175.41 1tkw s LYS 26 N -1.53 4.10 -0.24 4.30 2.20 -1.26 -3.86 119.74 123.45 1tkw s LYS 26 Ca 0.49 0.63 -0.03 0.00 -0.36 0.00 0.00 55.97 56.69 1tkw s LYS 26 Cb -0.37 -3.06 0.01 0.00 -1.51 0.00 0.00 37.83 32.90 1tkw s LYS 26 CO 0.48 0.54 -0.03 0.42 -0.36 0.00 0.00 175.35 176.40 1tkw s ILE 27 N -1.32 3.25 -0.48 5.43 1.01 -0.18 -0.30 121.20 128.60 1tkw s ILE 27 Ca 0.34 -0.75 -0.13 0.00 0.00 0.00 0.00 60.65 60.11 1tkw s ILE 27 Cb -0.17 -2.58 0.10 0.00 0.01 0.00 0.00 42.46 39.82 1tkw s ILE 27 CO 0.19 0.27 0.39 -0.69 0.00 0.00 0.00 174.94 175.11 1tkw s VAL 28 N 1.42 4.82 -0.27 2.92 1.01 0.42 -2.18 120.40 128.54 1tkw s VAL 28 Ca 0.03 -1.42 -0.26 0.00 0.00 0.00 0.00 61.98 60.33 1tkw s VAL 28 Cb -0.16 -4.02 0.00 0.00 0.00 0.00 0.00 36.38 32.20 1tkw s VAL 28 CO -0.03 -0.70 0.90 -0.36 0.00 0.00 0.00 175.10 174.91 1tkw s PHE 29 N 1.53 3.26 -0.09 5.22 0.08 -0.52 -1.54 117.98 125.92 1tkw s PHE 29 Ca 0.04 1.14 0.04 0.00 0.12 0.00 0.00 56.93 58.27 1tkw s PHE 29 Cb -0.26 -3.24 -0.01 0.00 -0.57 0.00 0.00 43.02 38.94 1tkw s PHE 29 CO 0.03 -0.52 -0.22 -1.59 -0.10 0.00 0.00 175.22 172.82 1tkw s LYS 30 N 3.08 2.88 0.06 0.44 -2.85 -0.55 -0.94 119.74 121.86 1tkw s LYS 30 Ca 0.38 -0.85 -0.30 0.00 -1.00 0.00 0.00 55.97 54.20 1tkw s LYS 30 Cb -0.14 -2.30 -0.09 0.00 -2.06 0.00 0.00 37.83 33.23 1tkw s LYS 30 CO 0.10 0.29 1.89 -0.80 0.10 0.00 0.00 175.35 176.92 1tkw s ASN 31 N 0.09 6.46 0.03 0.03 -0.87 0.42 -1.31 114.94 119.79 1tkw s ASN 31 Ca -0.10 2.67 -0.01 0.00 -1.57 0.00 0.00 52.86 53.85 1tkw s ASN 31 Cb -0.16 -2.54 -0.01 0.00 -0.02 0.00 0.00 41.25 38.52 1tkw s ASN 31 CO 0.06 -1.02 -0.03 -3.20 -2.57 0.00 0.00 177.10 170.34 1tkw n ASN 32 N 6.82 0.68 -3.60 -1.22 5.15 -0.79 -1.74 115.26 120.56 1tkw n ASN 32 Ca 0.19 0.09 -0.16 0.00 -0.60 0.00 0.00 54.58 54.10 1tkw n ASN 32 Cb 0.40 -0.22 -0.07 0.00 -0.53 0.00 0.00 39.78 39.36 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 -2.05 -1.49 0.00 5.20 0.00 -0.87 -4.91 121.76 117.63 1tkw s ALA 33 Ca -0.03 1.09 0.00 0.00 0.00 0.00 0.00 51.96 53.02 1tkw s ALA 33 Cb 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 23.12 23.07 1tkw s ALA 33 CO 0.04 -0.33 0.00 0.41 0.00 0.00 0.00 175.76 175.87 1tkw n GLY 34 N 1.15 0.47 3.63 0.00 0.00 -1.26 -3.96 105.19 105.23 1tkw n GLY 34 Ca -0.19 -0.43 -0.29 0.00 0.00 0.00 0.00 46.02 45.11 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 1.81 0.63 1.61 -0.12 -1.26 -4.75 117.98 113.91 1tkw s PHE 35 Ca 0.00 0.95 -0.17 0.00 -0.05 0.00 0.00 56.93 57.66 1tkw s PHE 35 Cb 0.00 -3.25 -0.02 0.00 -0.63 0.00 0.00 43.02 39.12 1tkw s PHE 35 CO 0.00 -3.21 1.17 -1.25 -0.05 0.00 0.00 175.22 171.88 1tkw s PRO 36 N -4.92 2.82 0.13 1.99 0.04 -1.26 -5.07 135.00 128.73 1tkw s PRO 36 Ca 0.66 1.67 -0.00 0.00 0.04 0.00 0.00 61.00 63.38 1tkw s PRO 36 Cb -0.19 -1.93 -0.04 0.00 0.04 0.00 0.00 34.50 32.38 1tkw s PRO 36 CO 0.59 -1.29 0.02 -1.01 0.04 0.00 0.00 177.00 175.35 1tkw s HIS 37 N -1.88 0.90 0.17 0.56 3.76 -0.64 -4.92 115.29 113.22 1tkw s HIS 37 Ca 0.73 -1.14 -0.15 0.00 -0.15 0.00 0.00 55.06 54.35 1tkw s HIS 37 Cb -0.27 -0.52 0.02 0.00 1.11 0.00 0.00 32.58 32.93 1tkw s HIS 37 CO 0.36 -0.41 0.43 0.54 -0.85 0.00 0.00 174.74 174.82 1tkw s ASN 38 N -3.06 -0.18 -0.22 1.40 4.22 -1.26 -0.39 114.94 115.46 1tkw s ASN 38 Ca 0.21 -0.51 0.02 0.00 -2.14 0.00 0.00 52.86 50.43 1tkw s ASN 38 Cb 0.07 0.51 0.04 0.00 1.28 0.00 0.00 41.25 43.16 1tkw s ASN 38 CO 0.00 -0.95 -0.14 -0.63 -2.04 0.00 0.00 177.10 173.34 1tkw s ILE 39 N -3.87 1.99 -0.12 0.54 1.09 -1.26 -4.06 121.20 115.51 1tkw s ILE 39 Ca 0.09 -1.25 0.03 0.00 -1.10 0.00 0.00 60.65 58.42 1tkw s ILE 39 Cb 0.01 -1.99 0.01 0.00 -1.06 0.00 0.00 42.46 39.42 1tkw s ILE 39 CO -0.05 0.21 -0.22 -0.69 -0.10 0.00 0.00 174.94 174.09 1tkw s VAL 40 N 1.24 1.98 -0.00 2.92 1.01 -0.36 -1.21 120.40 125.98 1tkw s VAL 40 Ca -0.02 -0.95 -0.22 0.00 0.00 0.00 0.00 61.98 60.78 1tkw s VAL 40 Cb -0.17 -1.74 -0.05 0.00 0.00 0.00 0.00 36.38 34.42 1tkw s VAL 40 CO -0.08 0.54 0.66 -0.36 0.00 0.00 0.00 175.10 175.86 1tkw s PHE 41 N 0.66 3.67 -0.28 5.22 0.40 -1.26 -0.95 117.98 125.44 1tkw s PHE 41 Ca -0.11 1.28 -0.29 0.00 -0.60 0.00 0.00 56.93 57.21 1tkw s PHE 41 Cb -0.16 -2.71 -0.02 0.00 0.51 0.00 0.00 43.02 40.64 1tkw s PHE 41 CO 0.02 0.27 1.70 0.34 0.70 0.00 0.00 175.22 178.25 1tkw s ASP 42 N 0.06 6.14 0.55 1.36 2.15 0.77 -4.86 116.67 122.84 1tkw s ASP 42 Ca 0.34 1.43 0.24 0.00 0.43 0.00 0.00 52.55 54.99 1tkw s ASP 42 Cb -0.19 -2.53 1.45 0.00 -0.30 0.00 0.00 42.92 41.35 1tkw s ASP 42 CO 0.19 -1.48 2.08 1.05 -0.17 0.00 0.00 175.17 176.84 1tkw h GLU 43 N 11.75 0.00 -0.22 4.34 4.11 -1.94 0.20 114.58 132.81 1tkw h GLU 43 Ca -0.34 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.09 1tkw h GLU 43 Cb 1.16 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.41 1tkw h GLU 43 CO 1.02 0.00 0.00 -0.25 0.07 0.00 0.00 179.01 179.85 1tkw n ASP 44 N -4.25 2.42 -2.23 3.06 8.00 -1.26 -4.31 116.55 117.99 1tkw n ASP 44 Ca 0.03 -1.83 -0.07 0.00 0.71 0.00 0.00 54.79 53.64 1tkw n ASP 44 Cb 0.35 -0.14 0.05 0.00 -0.02 0.00 0.00 41.12 41.36 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 0.83 2.65 -4.38 -2.24 7.64 0.05 -5.07 113.62 113.10 1tkw n SER 45 Ca 0.17 -2.75 -0.19 0.00 1.01 0.00 0.00 58.87 57.11 1tkw n SER 45 Cb 0.46 -0.42 -0.10 0.00 -1.01 0.00 0.00 64.21 63.14 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 -3.60 1.00 0.40 0.44 -4.36 -1.20 -1.77 121.20 112.11 1tkw s ILE 46 Ca 0.37 -2.01 -0.27 0.00 -0.26 0.00 0.00 60.65 58.47 1tkw s ILE 46 Cb 0.36 -2.62 -0.10 0.00 1.25 0.00 0.00 42.46 41.35 1tkw s ILE 46 CO -0.03 -0.10 1.46 -2.16 0.24 0.00 0.00 174.94 174.35 1tkw s PRO 47 N -3.92 3.96 0.26 0.37 0.04 -1.25 -4.91 135.00 129.56 1tkw s PRO 47 Ca 0.34 2.50 -0.30 0.00 0.04 0.00 0.00 61.00 63.59 1tkw s PRO 47 Cb 0.08 -2.86 -0.13 0.00 0.04 0.00 0.00 34.50 31.62 1tkw s PRO 47 CO 0.13 -0.62 1.34 0.43 0.04 0.00 0.00 177.00 178.31 1tkw n SER 48 N 0.23 2.57 0.00 6.66 7.64 -1.26 -2.47 113.62 127.00 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 -1.42 0.00 0.00 -1.01 0.00 0.00 64.21 62.18 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 1.74 1.42 3.73 0.23 0.00 -1.26 -5.04 105.19 106.01 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 -2.58 4.59 -0.43 1.61 1.01 -1.03 -5.01 120.40 118.56 1tkw s VAL 50 Ca 0.00 1.94 -0.24 0.00 0.00 0.00 0.00 61.98 63.68 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 6.48 0.54 3.32 2.15 -1.26 -4.92 116.67 123.03 1tkw s ASP 51 Ca 0.45 0.10 0.30 0.00 0.43 0.00 0.00 52.55 53.82 1tkw s ASP 51 Cb -0.22 -2.41 1.53 0.00 -0.30 0.00 0.00 42.92 41.52 1tkw s ASP 51 CO 0.28 -0.91 2.09 0.00 -0.17 0.00 0.00 175.17 176.45 1tkw h ALA 52 N 8.87 1.22 0.00 3.66 0.00 -1.94 -2.47 119.26 128.59 1tkw h ALA 52 Ca -0.24 -0.09 -0.03 0.00 0.00 0.00 0.00 54.91 54.55 1tkw h ALA 52 Cb 1.08 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.85 1tkw h ALA 52 CO 0.97 0.12 -0.14 0.66 0.00 0.00 0.00 179.25 180.86 1tkw h SER 53 N 0.00 0.00 1.48 0.00 4.64 -1.91 -2.22 113.55 115.54 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 0.33 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.42 1tkw h SER 53 CO 0.01 0.14 -0.25 0.11 -0.87 0.00 0.00 176.83 175.97 1tkw h LYS 54 N 0.00 0.00 0.00 4.77 1.57 -1.86 -3.36 116.57 117.69 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 0.58 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.89 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 -2.58 0.45 -4.29 1.86 -5.35 -1.08 -5.02 119.36 103.34 1tkw n ILE 55 Ca 0.04 -0.64 -0.16 0.00 -0.27 0.00 0.00 62.75 61.72 1tkw n ILE 55 Cb 0.48 0.85 -0.10 0.00 -1.74 0.00 0.00 39.64 39.14 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 -0.45 1.90 0.56 7.28 0.01 -0.86 -4.81 113.70 117.33 1tkw s SER 56 Ca 0.00 -1.09 -0.08 0.00 1.31 0.00 0.00 55.95 56.08 1tkw s SER 56 Cb 0.00 -0.02 -0.04 0.00 0.21 0.00 0.00 66.02 66.17 1tkw s SER 56 CO 0.00 -0.38 0.92 -0.04 0.41 0.00 0.00 173.24 174.15 1tkw s MET 57 N -3.78 3.57 0.44 12.44 -1.94 -0.35 -4.85 119.30 124.82 1tkw s MET 57 Ca 0.22 0.50 -0.23 0.00 -1.71 0.00 0.00 55.69 54.47 1tkw s MET 57 Cb 0.03 -2.21 -0.08 0.00 2.01 0.00 0.00 34.83 34.58 1tkw s MET 57 CO 0.04 -0.41 1.08 0.45 -0.01 0.00 0.00 175.02 176.17 1tkw s SER 58 N -4.15 6.47 0.57 3.03 0.15 -1.26 -4.69 113.70 113.82 1tkw s SER 58 Ca 0.52 2.09 0.27 0.00 0.70 0.00 0.00 55.95 59.53 1tkw s SER 58 Cb -0.11 -2.58 1.55 0.00 -1.71 0.00 0.00 66.02 63.17 1tkw s SER 58 CO 0.50 -0.70 2.03 1.05 1.20 0.00 0.00 173.24 177.32 1tkw h GLU 59 N 2.12 0.00 -0.00 5.44 4.11 -1.96 0.18 114.58 124.47 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 -0.36 0.39 0.07 0.00 0.00 179.01 179.71 1tkw n GLU 60 N -3.93 0.54 -3.29 1.06 4.71 -1.26 -4.90 120.64 113.57 1tkw n GLU 60 Ca 0.05 -0.32 -0.35 0.00 -0.01 0.00 0.00 57.16 56.53 1tkw n GLU 60 Cb 0.45 -1.49 -0.06 0.00 -1.01 0.00 0.00 31.44 29.33 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 -2.69 6.85 0.00 1.62 1.01 0.62 -5.09 116.67 119.00 1tkw s ASP 61 Ca 0.19 1.15 -0.03 0.00 0.71 0.00 0.00 52.55 54.57 1tkw s ASP 61 Cb 0.19 -2.32 -0.01 0.00 1.01 0.00 0.00 42.92 41.79 1tkw s ASP 61 CO 0.59 0.04 0.06 -0.76 0.21 0.00 0.00 175.17 175.30 1tkw s LEU 62 N -2.16 1.87 -0.46 1.23 1.43 -1.26 -4.74 118.68 114.59 1tkw s LEU 62 Ca 0.42 -0.26 -0.16 0.00 -1.03 0.00 0.00 54.13 53.09 1tkw s LEU 62 Cb -0.14 0.35 0.05 0.00 0.03 0.00 0.00 46.19 46.48 1tkw s LEU 62 CO 0.20 -0.27 0.42 -0.76 0.23 0.00 0.00 176.35 176.17 1tkw s LEU 63 N -1.14 5.32 -0.05 1.79 1.43 0.48 -4.93 118.68 121.59 1tkw s LEU 63 Ca -0.12 -1.10 0.12 0.00 -1.03 0.00 0.00 54.13 52.01 1tkw s LEU 63 Cb -0.07 -2.25 0.38 0.00 0.03 0.00 0.00 46.19 44.27 1tkw s LEU 63 CO 0.00 -0.65 1.31 -0.46 0.23 0.00 0.00 176.35 176.78 1tkw n ASN 64 N 5.42 3.22 -4.17 2.29 6.94 -1.26 -1.62 115.26 126.08 1tkw n ASN 64 Ca -0.10 -2.26 -0.22 0.00 -0.02 0.00 0.00 54.58 51.97 1tkw n ASN 64 Cb 0.45 -0.32 -0.14 0.00 -2.36 0.00 0.00 39.78 37.41 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 -1.47 1.34 0.20 -2.53 0.00 -1.26 -4.74 121.76 113.30 1tkw s ALA 65 Ca 0.29 -0.87 -0.32 0.00 0.00 0.00 0.00 51.96 51.06 1tkw s ALA 65 Cb 0.18 -0.24 -0.11 0.00 0.00 0.00 0.00 23.12 22.95 1tkw s ALA 65 CO 0.14 0.28 1.69 0.21 0.00 0.00 0.00 175.76 178.08 1tkw s LYS 66 N -1.06 4.14 0.00 0.00 2.20 -1.26 -2.29 119.74 121.48 1tkw s LYS 66 Ca 0.04 2.55 0.00 0.00 -0.36 0.00 0.00 55.97 58.20 1tkw s LYS 66 Cb -0.08 -3.09 0.00 0.00 -1.51 0.00 0.00 37.83 33.15 1tkw s LYS 66 CO 0.01 -0.72 0.00 0.41 -0.36 0.00 0.00 175.35 174.69 1tkw n GLY 67 N 3.92 1.99 3.77 5.54 0.00 -0.71 -5.00 105.19 114.71 1tkw n GLY 67 Ca 0.15 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.76 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 -0.94 4.14 0.13 1.61 2.02 -0.97 -4.59 118.70 120.09 1tkw s GLU 68 Ca 0.00 2.52 0.06 0.00 0.02 0.00 0.00 54.97 57.58 1tkw s GLU 68 Cb 0.00 -2.99 -0.04 0.00 0.10 0.00 0.00 34.13 31.20 1tkw s GLU 68 CO 0.00 -0.50 -0.15 0.95 0.02 0.00 0.00 175.26 175.59 1tkw s THR 69 N -0.99 1.38 -0.14 3.63 -4.23 -1.26 -0.44 115.64 113.60 1tkw s THR 69 Ca 0.53 -1.73 -0.00 0.00 -1.18 0.00 0.00 61.69 59.31 1tkw s THR 69 Cb -0.46 -1.56 0.03 0.00 1.34 0.00 0.00 72.50 71.85 1tkw s THR 69 CO 0.60 -0.40 -0.07 0.12 -0.54 0.00 0.00 174.62 174.33 1tkw s PHE 70 N -2.11 1.60 -0.04 3.99 5.36 -0.12 -4.97 117.98 121.69 1tkw s PHE 70 Ca 0.09 -0.91 0.00 0.00 -0.96 0.00 0.00 56.93 55.16 1tkw s PHE 70 Cb -0.05 -1.28 -0.03 0.00 -0.34 0.00 0.00 43.02 41.31 1tkw s PHE 70 CO 0.03 -0.56 -0.01 -1.21 -1.46 0.00 0.00 175.22 172.01 1tkw s GLU 71 N 1.67 2.85 -0.09 10.12 2.02 -1.26 -1.44 118.70 132.56 1tkw s GLU 71 Ca 0.03 -0.53 -0.13 0.00 0.02 0.00 0.00 54.97 54.37 1tkw s GLU 71 Cb -0.14 -2.70 0.03 0.00 0.10 0.00 0.00 34.13 31.42 1tkw s GLU 71 CO -0.08 0.66 0.33 0.54 0.02 0.00 0.00 175.26 176.73 1tkw s VAL 72 N -0.98 0.02 -0.16 2.63 0.11 -0.93 -4.96 120.40 116.13 1tkw s VAL 72 Ca 0.16 -0.14 0.01 0.00 -2.93 0.00 0.00 61.98 59.08 1tkw s VAL 72 Cb -0.11 -0.52 0.00 0.00 -1.53 0.00 0.00 36.38 34.22 1tkw s VAL 72 CO 0.06 -0.08 -0.17 0.00 -3.33 0.00 0.00 175.10 171.59 1tkw s ALA 73 N -0.27 2.43 -0.12 1.54 0.00 -1.26 -1.01 121.76 123.07 1tkw s ALA 73 Ca -0.04 -1.08 -0.07 0.00 0.00 0.00 0.00 51.96 50.77 1tkw s ALA 73 Cb -0.03 -1.19 -0.04 0.00 0.00 0.00 0.00 23.12 21.86 1tkw s ALA 73 CO 0.02 -0.08 0.13 -0.51 0.00 0.00 0.00 175.76 175.31 1tkw s LEU 74 N 0.89 4.32 -0.05 0.00 1.43 -1.25 -4.86 118.68 119.16 1tkw s LEU 74 Ca -0.04 0.44 0.00 0.00 -1.03 0.00 0.00 54.13 53.50 1tkw s LEU 74 Cb -0.15 -2.05 -0.03 0.00 0.03 0.00 0.00 46.19 43.99 1tkw s LEU 74 CO -0.02 0.40 -0.05 -1.54 0.23 0.00 0.00 176.35 175.37 1tkw n SER 75 N 2.03 3.22 -4.75 2.29 3.41 -1.26 0.01 113.62 118.57 1tkw n SER 75 Ca -0.20 -0.02 -0.41 0.00 -0.26 0.00 0.00 58.87 57.98 1tkw n SER 75 Cb 0.55 -0.09 -0.02 0.00 -0.26 0.00 0.00 64.21 64.38 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 -4.63 6.77 0.50 4.04 0.01 -1.26 -4.72 114.94 115.65 1tkw s ASN 76 Ca -0.07 2.59 -0.17 0.00 -0.71 0.00 0.00 52.86 54.50 1tkw s ASN 76 Cb 0.02 -2.63 -0.08 0.00 0.41 0.00 0.00 41.25 38.97 1tkw s ASN 76 CO 0.12 -0.58 0.97 -0.54 -1.51 0.00 0.00 177.10 175.55 1tkw s LYS 77 N -0.82 3.98 0.00 -0.60 -0.14 -1.26 -4.74 119.74 116.16 1tkw s LYS 77 Ca 0.55 0.95 0.00 0.00 -1.36 0.00 0.00 55.97 56.11 1tkw s LYS 77 Cb -0.39 -2.16 0.00 0.00 -1.68 0.00 0.00 37.83 33.60 1tkw s LYS 77 CO 0.45 -0.22 0.00 0.41 -0.76 0.00 0.00 175.35 175.23 1tkw n GLY 78 N -1.42 0.86 3.77 -3.33 0.00 -0.88 -4.83 105.19 99.36 1tkw n GLY 78 Ca 0.06 -1.99 -0.36 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 -1.58 3.45 -0.18 1.61 2.02 -1.26 -1.31 118.70 121.45 1tkw s GLU 79 Ca 0.00 -0.25 0.01 0.00 0.02 0.00 0.00 54.97 54.75 1tkw s GLU 79 Cb 0.00 -3.09 0.02 0.00 0.10 0.00 0.00 34.13 31.16 1tkw s GLU 79 CO 0.00 0.64 -0.19 0.71 0.02 0.00 0.00 175.26 176.43 1tkw s TYR 80 N -0.65 2.73 -0.19 1.61 1.51 0.54 -3.91 117.35 118.98 1tkw s TYR 80 Ca 0.12 -1.62 -0.13 0.00 -1.01 0.00 0.00 57.07 54.43 1tkw s TYR 80 Cb -0.12 -1.89 -0.05 0.00 -0.11 0.00 0.00 41.96 39.80 1tkw s TYR 80 CO 0.02 -0.80 0.27 -1.12 -1.11 0.00 0.00 175.55 172.82 1tkw s SER 81 N 1.31 6.33 0.28 2.29 0.01 -0.73 -1.30 113.70 121.90 1tkw s SER 81 Ca 0.05 0.38 0.04 0.00 1.31 0.00 0.00 55.95 57.73 1tkw s SER 81 Cb -0.13 -2.17 -0.06 0.00 0.21 0.00 0.00 66.02 63.88 1tkw s SER 81 CO -0.13 0.05 0.03 0.72 0.41 0.00 0.00 173.24 174.33 1tkw s PHE 82 N 0.82 1.80 0.14 2.43 -0.12 -0.61 -0.16 117.98 122.27 1tkw s PHE 82 Ca 0.14 -0.94 -0.24 0.00 -0.05 0.00 0.00 56.93 55.84 1tkw s PHE 82 Cb -0.13 -1.11 0.07 0.00 -0.63 0.00 0.00 43.02 41.21 1tkw s PHE 82 CO 0.04 -0.01 0.77 1.52 -0.05 0.00 0.00 175.22 177.49 1tkw s TYR 83 N -3.35 -0.34 -0.27 3.49 1.13 -0.12 -1.85 117.35 116.03 1tkw s TYR 83 Ca 0.33 0.08 -0.16 0.00 -1.41 0.00 0.00 57.07 55.91 1tkw s TYR 83 Cb 0.07 0.60 -0.03 0.00 -1.10 0.00 0.00 41.96 41.50 1tkw s TYR 83 CO 0.13 -0.85 0.44 0.00 -2.51 0.00 0.00 175.55 172.76 1tkw h SER 85 N 8.12 -0.12 0.53 0.00 4.64 -1.91 0.25 113.55 125.07 1tkw h SER 85 Ca -0.30 0.06 -0.12 0.00 -0.47 0.00 0.00 61.79 60.96 1tkw h SER 85 Cb 1.15 0.11 -0.02 0.00 -0.31 0.00 0.00 62.40 63.33 1tkw h SER 85 CO 0.68 -0.03 -0.56 1.55 -0.87 0.00 0.00 176.83 177.60 1tkw h PRO 86 N 0.06 0.02 -0.31 4.77 0.13 -1.94 -3.27 132.00 131.48 1tkw h PRO 86 Ca 0.12 -0.01 -0.05 0.00 -0.87 0.00 0.00 66.00 65.18 1tkw h PRO 86 Cb 0.16 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.26 1tkw h PRO 86 CO -0.21 0.57 0.01 0.72 -0.23 0.00 0.00 178.00 178.86 1tkw n HIS 87 N -3.88 1.06 -0.34 1.56 8.25 -1.05 -4.68 115.22 116.14 1tkw n HIS 87 Ca -0.01 -1.04 -0.03 0.00 -0.26 0.00 0.00 57.72 56.37 1tkw n HIS 87 Cb 0.56 -0.37 0.09 0.00 1.12 0.00 0.00 29.99 31.39 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 1.66 1.20 0.00 -0.41 4.15 -0.55 -1.65 115.11 119.51 1tkw h GLN 88 Ca 0.06 -0.09 -0.05 0.00 0.77 0.00 0.00 58.65 59.35 1tkw h GLN 88 Cb 1.54 -0.26 -0.01 0.00 0.21 0.00 0.00 27.48 28.96 1tkw h GLN 88 CO 0.29 0.81 -0.22 0.78 -1.93 0.00 0.00 178.83 178.56 1tkw h GLY 89 N 1.23 0.00 2.00 2.39 0.00 -1.86 -2.12 103.07 104.71 1tkw h GLY 89 Ca 0.33 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.66 1tkw h GLY 89 CO -0.07 0.00 -0.00 0.00 0.00 0.00 0.00 176.54 176.47 1tkw h ALA 90 N 1.78 1.00 0.00 3.60 0.00 -1.64 -3.45 119.26 120.55 1tkw h ALA 90 Ca -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1tkw h ALA 90 Cb 0.56 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.35 1tkw h ALA 90 CO 0.03 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.69 1tkw n GLY 91 N -0.27 1.08 3.48 0.00 0.00 -0.80 -5.00 105.19 103.68 1tkw n GLY 91 Ca -0.00 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.63 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 -1.59 2.66 -4.27 1.61 0.00 -0.99 -4.85 117.12 109.69 1tkw n MET 92 Ca 0.00 -2.94 -0.15 0.00 -0.00 0.00 0.00 57.70 54.62 1tkw n MET 92 Cb 0.00 -3.52 -0.10 0.00 0.00 0.00 0.00 33.22 29.60 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 6.03 0.74 0.27 1.12 -7.23 -1.26 -2.32 120.40 117.75 1tkw s VAL 93 Ca 0.57 -2.00 -0.21 0.00 -1.81 0.00 0.00 61.98 58.54 1tkw s VAL 93 Cb 0.04 -2.24 0.03 0.00 0.56 0.00 0.00 36.38 34.77 1tkw s VAL 93 CO 0.08 -0.37 0.78 -0.83 -0.31 0.00 0.00 175.10 174.45 1tkw s GLY 94 N -3.22 -0.03 -0.12 2.32 0.00 -0.77 -4.61 107.32 100.87 1tkw s GLY 94 Ca 0.27 -0.31 -0.06 0.00 0.00 0.00 0.00 44.72 44.62 1tkw s GLY 94 CO 0.06 -0.03 0.29 1.25 0.00 0.00 0.00 173.10 174.67 1tkw s LYS 95 N -3.50 0.24 -0.04 2.90 2.20 -0.50 -1.57 119.74 119.47 1tkw s LYS 95 Ca 0.12 0.62 0.05 0.00 -0.36 0.00 0.00 55.97 56.40 1tkw s LYS 95 Cb -0.05 -0.08 -0.02 0.00 -1.51 0.00 0.00 37.83 36.16 1tkw s LYS 95 CO 0.07 -0.18 -0.17 0.54 -0.36 0.00 0.00 175.35 175.25 1tkw s VAL 96 N 1.46 2.85 -0.20 4.02 0.11 -0.42 -2.91 120.40 125.31 1tkw s VAL 96 Ca -0.08 -0.80 -0.02 0.00 -2.93 0.00 0.00 61.98 58.15 1tkw s VAL 96 Cb -0.10 -2.09 -0.00 0.00 -1.53 0.00 0.00 36.38 32.65 1tkw s VAL 96 CO -0.10 0.59 -0.10 -0.89 -3.33 0.00 0.00 175.10 171.28 1tkw s THR 97 N -0.70 2.98 -0.43 5.04 2.01 -0.77 -0.34 115.64 123.43 1tkw s THR 97 Ca 0.11 -0.63 -0.20 0.00 0.31 0.00 0.00 61.69 61.28 1tkw s THR 97 Cb -0.10 -2.32 0.02 0.00 0.01 0.00 0.00 72.50 70.11 1tkw s THR 97 CO 0.00 0.47 0.58 -0.69 -0.69 0.00 0.00 174.62 174.29 1tkw s VAL 98 N 1.25 4.91 0.00 3.82 1.01 -0.43 -1.56 120.40 129.40 1tkw s VAL 98 Ca 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 61.98 61.98 1tkw s VAL 98 Cb -0.14 -4.16 0.00 0.00 0.00 0.00 0.00 36.38 32.08 1tkw s VAL 98 CO -0.04 -0.54 0.42 -0.46 0.00 0.00 0.00 175.10 174.47