#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 5.97 -0.09 9.51 1.01 -1.26 -0.49 116.67 131.32 1tkw s ASP 2 Ca 0.00 0.29 0.02 0.00 0.71 0.00 0.00 52.55 53.56 1tkw s ASP 2 Cb 0.00 -1.93 0.01 0.00 1.01 0.00 0.00 42.92 42.01 1tkw s ASP 2 CO 0.00 0.32 -0.14 -0.69 0.21 0.00 0.00 175.17 174.87 1tkw s VAL 3 N -0.49 1.34 0.07 -1.27 1.01 -0.33 -4.54 120.40 116.20 1tkw s VAL 3 Ca 0.11 -0.56 -0.24 0.00 0.00 0.00 0.00 61.98 61.29 1tkw s VAL 3 Cb -0.12 -1.23 -0.06 0.00 0.00 0.00 0.00 36.38 34.97 1tkw s VAL 3 CO 0.02 0.41 0.73 -0.76 0.00 0.00 0.00 175.10 175.49 1tkw s LEU 4 N 0.93 4.49 -0.53 3.92 1.43 -0.41 -1.34 118.68 127.18 1tkw s LEU 4 Ca -0.08 1.45 -0.18 0.00 -1.03 0.00 0.00 54.13 54.28 1tkw s LEU 4 Cb -0.15 -3.18 0.08 0.00 0.03 0.00 0.00 46.19 42.97 1tkw s LEU 4 CO -0.00 0.10 0.61 -0.76 0.23 0.00 0.00 176.35 176.54 1tkw s LEU 5 N -0.46 5.26 0.00 1.79 1.43 -0.23 -1.59 118.68 124.87 1tkw s LEU 5 Ca 0.36 -1.18 0.00 0.00 -1.03 0.00 0.00 54.13 52.28 1tkw s LEU 5 Cb -0.21 -2.35 0.00 0.00 0.03 0.00 0.00 46.19 43.66 1tkw s LEU 5 CO 0.23 -0.93 0.00 0.61 0.23 0.00 0.00 176.35 176.49 1tkw n GLY 6 N 5.22 1.51 3.79 -3.19 0.00 -0.49 -1.86 105.19 110.15 1tkw n GLY 6 Ca -0.09 -1.26 -0.29 0.00 0.00 0.00 0.00 46.02 44.38 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 1.97 -0.67 4.61 0.00 -0.20 -3.92 121.76 123.55 1tkw s ALA 7 Ca 0.00 -0.32 0.16 0.00 0.00 0.00 0.00 51.96 51.80 1tkw s ALA 7 Cb 0.00 -3.09 0.72 0.00 0.00 0.00 0.00 23.12 20.75 1tkw s ALA 7 CO 0.00 -2.02 1.48 -0.25 0.00 0.00 0.00 175.76 174.97 1tkw n ASP 8 N -3.62 0.32 -1.46 0.00 8.00 -1.26 -1.04 116.55 117.49 1tkw n ASP 8 Ca 0.07 0.61 0.11 0.00 0.71 0.00 0.00 54.79 56.28 1tkw n ASP 8 Cb 0.57 -0.66 0.34 0.00 -0.02 0.00 0.00 41.12 41.35 1tkw n ASP 8 CO 0.00 0.00 0.00 -0.90 -0.39 0.00 0.00 177.20 175.91 1tkw n ASP 9 N -1.88 4.29 0.00 -2.24 5.75 -1.26 -4.91 116.55 116.29 1tkw n ASP 9 Ca 0.01 -2.20 0.00 0.00 -0.01 0.00 0.00 54.79 52.60 1tkw n ASP 9 Cb 0.12 -0.53 0.00 0.00 -1.03 0.00 0.00 41.12 39.68 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 1.44 0.64 3.77 6.12 0.00 -0.21 -5.03 105.19 111.92 1tkw n GLY 10 Ca 0.25 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.88 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 -2.20 6.13 -1.11 1.61 0.01 -1.25 -4.71 113.70 112.18 1tkw s SER 11 Ca 0.00 2.56 -0.18 0.00 1.31 0.00 0.00 55.95 59.64 1tkw s SER 11 Cb 0.00 -2.63 0.11 0.00 0.21 0.00 0.00 66.02 63.71 1tkw s SER 11 CO 0.00 -0.97 1.43 -0.76 0.41 0.00 0.00 173.24 173.35 1tkw s LEU 12 N -2.76 4.39 0.07 2.44 1.43 -1.26 -1.03 118.68 121.96 1tkw s LEU 12 Ca 0.61 -2.24 -0.19 0.00 -1.03 0.00 0.00 54.13 51.28 1tkw s LEU 12 Cb -0.35 -2.48 0.04 0.00 0.03 0.00 0.00 46.19 43.42 1tkw s LEU 12 CO 0.44 -1.12 0.44 0.00 0.23 0.00 0.00 176.35 176.35 1tkw s ALA 13 N 3.33 -1.09 0.06 4.21 0.00 -1.26 -4.03 121.76 122.98 1tkw s ALA 13 Ca 0.44 0.30 -0.22 0.00 0.00 0.00 0.00 51.96 52.47 1tkw s ALA 13 Cb -0.01 0.46 -0.06 0.00 0.00 0.00 0.00 23.12 23.51 1tkw s ALA 13 CO -0.03 -0.53 0.67 -0.06 0.00 0.00 0.00 175.76 175.81 1tkw s PHE 14 N -2.85 3.77 -0.23 0.00 0.08 -1.26 -1.40 117.98 116.08 1tkw s PHE 14 Ca -0.03 1.36 -0.01 0.00 0.12 0.00 0.00 56.93 58.37 1tkw s PHE 14 Cb -0.00 -2.67 0.07 0.00 -0.57 0.00 0.00 43.02 39.85 1tkw s PHE 14 CO -0.05 0.41 0.02 0.08 -0.10 0.00 0.00 175.22 175.58 1tkw s VAL 15 N -0.53 0.91 0.82 -0.44 1.01 -0.62 -2.07 120.40 119.48 1tkw s VAL 15 Ca 0.33 -0.94 -0.12 0.00 0.00 0.00 0.00 61.98 61.25 1tkw s VAL 15 Cb -0.20 -1.40 0.08 0.00 0.00 0.00 0.00 36.38 34.86 1tkw s VAL 15 CO 0.21 -0.27 1.13 -2.16 0.00 0.00 0.00 175.10 174.00 1tkw s PRO 16 N 1.66 1.91 -0.06 2.72 0.04 -1.26 -1.28 135.00 138.72 1tkw s PRO 16 Ca -0.00 0.37 0.16 0.00 0.04 0.00 0.00 61.00 61.57 1tkw s PRO 16 Cb -0.18 -1.92 -0.24 0.00 0.04 0.00 0.00 34.50 32.20 1tkw s PRO 16 CO -0.11 -1.68 0.28 -1.13 0.04 0.00 0.00 177.00 174.40 1tkw n SER 17 N -3.43 1.10 -3.97 6.66 3.41 -0.88 -4.82 113.62 111.69 1tkw n SER 17 Ca 0.07 0.00 -0.27 0.00 -0.26 0.00 0.00 58.87 58.41 1tkw n SER 17 Cb 0.58 1.51 -0.17 0.00 -0.26 0.00 0.00 64.21 65.88 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 -2.94 1.78 0.24 4.33 2.02 -1.26 -0.81 118.70 122.06 1tkw s GLU 18 Ca -0.07 -0.38 -0.17 0.00 0.02 0.00 0.00 54.97 54.38 1tkw s GLU 18 Cb 0.09 -1.67 0.01 0.00 0.10 0.00 0.00 34.13 32.66 1tkw s GLU 18 CO 0.69 -0.17 0.58 -0.59 0.02 0.00 0.00 175.26 175.78 1tkw s PHE 19 N 1.35 0.03 0.13 1.61 -0.71 -1.16 -5.01 117.98 114.22 1tkw s PHE 19 Ca -0.01 -0.42 0.10 0.00 -1.04 0.00 0.00 56.93 55.56 1tkw s PHE 19 Cb -0.14 0.43 -0.04 0.00 -1.21 0.00 0.00 43.02 42.06 1tkw s PHE 19 CO -0.05 -1.06 -0.25 -1.12 -1.34 0.00 0.00 175.22 171.40 1tkw s SER 20 N -2.94 3.07 0.09 1.98 0.01 -1.26 -1.68 113.70 112.96 1tkw s SER 20 Ca 0.15 -0.74 -0.03 0.00 1.31 0.00 0.00 55.95 56.64 1tkw s SER 20 Cb -0.03 -0.20 -0.03 0.00 0.21 0.00 0.00 66.02 65.98 1tkw s SER 20 CO 0.05 0.13 0.05 0.27 0.41 0.00 0.00 173.24 174.15 1tkw s ILE 21 N -1.15 0.16 0.51 1.44 -4.36 -0.51 -4.92 121.20 112.36 1tkw s ILE 21 Ca 0.12 -1.74 -0.03 0.00 -0.26 0.00 0.00 60.65 58.74 1tkw s ILE 21 Cb -0.10 -1.71 -0.00 0.00 1.25 0.00 0.00 42.46 41.89 1tkw s ILE 21 CO 0.06 -0.71 0.78 -0.44 0.24 0.00 0.00 174.94 174.87 1tkw s SER 22 N -2.96 5.80 0.30 4.36 0.01 -1.26 -1.95 113.70 118.00 1tkw s SER 22 Ca 0.14 0.56 -0.29 0.00 1.31 0.00 0.00 55.95 57.66 1tkw s SER 22 Cb 0.07 -1.72 -0.11 0.00 0.21 0.00 0.00 66.02 64.48 1tkw s SER 22 CO -0.05 -0.82 1.47 -2.16 0.41 0.00 0.00 173.24 172.09 1tkw s PRO 23 N -4.76 4.21 0.00 12.44 0.04 -1.26 -2.10 135.00 143.57 1tkw s PRO 23 Ca 0.50 2.42 0.00 0.00 0.04 0.00 0.00 61.00 63.96 1tkw s PRO 23 Cb -0.10 -3.05 0.00 0.00 0.04 0.00 0.00 34.50 31.38 1tkw s PRO 23 CO 0.42 -0.47 0.00 0.41 0.04 0.00 0.00 177.00 177.40 1tkw n GLY 24 N 1.68 2.47 3.77 0.56 0.00 0.21 -4.95 105.19 108.92 1tkw n GLY 24 Ca 0.05 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.68 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 -0.14 4.13 0.14 1.61 2.12 -0.89 -4.78 118.70 120.89 1tkw s GLU 25 Ca 0.00 1.97 -0.13 0.00 0.36 0.00 0.00 54.97 57.16 1tkw s GLU 25 Cb 0.00 -2.80 -0.07 0.00 0.26 0.00 0.00 34.13 31.52 1tkw s GLU 25 CO 0.00 -0.29 0.52 0.21 -0.54 0.00 0.00 175.26 175.16 1tkw s LYS 26 N -2.13 3.93 -0.21 4.30 2.20 -1.26 -3.89 119.74 122.68 1tkw s LYS 26 Ca 0.55 0.42 -0.03 0.00 -0.36 0.00 0.00 55.97 56.55 1tkw s LYS 26 Cb -0.34 -2.92 -0.00 0.00 -1.51 0.00 0.00 37.83 33.06 1tkw s LYS 26 CO 0.43 0.48 -0.08 0.42 -0.36 0.00 0.00 175.35 176.24 1tkw s ILE 27 N -1.48 3.10 -0.39 5.43 1.01 0.04 -0.17 121.20 128.74 1tkw s ILE 27 Ca 0.38 -0.59 -0.10 0.00 0.00 0.00 0.00 60.65 60.34 1tkw s ILE 27 Cb -0.15 -2.39 0.05 0.00 0.01 0.00 0.00 42.46 39.99 1tkw s ILE 27 CO 0.19 0.45 0.22 -0.69 0.00 0.00 0.00 174.94 175.11 1tkw s VAL 28 N 1.35 4.30 -0.18 2.92 1.01 0.36 -2.07 120.40 128.09 1tkw s VAL 28 Ca 0.04 -1.15 -0.23 0.00 0.00 0.00 0.00 61.98 60.65 1tkw s VAL 28 Cb -0.14 -3.51 -0.02 0.00 0.00 0.00 0.00 36.38 32.70 1tkw s VAL 28 CO -0.04 -0.35 0.71 -0.36 0.00 0.00 0.00 175.10 175.05 1tkw s PHE 29 N 1.47 3.41 -0.08 5.22 0.08 -0.23 -1.19 117.98 126.66 1tkw s PHE 29 Ca 0.02 1.07 0.04 0.00 0.12 0.00 0.00 56.93 58.18 1tkw s PHE 29 Cb -0.21 -2.87 0.00 0.00 -0.57 0.00 0.00 43.02 39.37 1tkw s PHE 29 CO 0.04 -0.17 -0.21 -1.59 -0.10 0.00 0.00 175.22 173.19 1tkw s LYS 30 N 1.89 2.56 0.08 0.44 -2.85 -0.45 -1.17 119.74 120.24 1tkw s LYS 30 Ca 0.33 -0.75 -0.30 0.00 -1.00 0.00 0.00 55.97 54.24 1tkw s LYS 30 Cb -0.16 -2.01 -0.10 0.00 -2.06 0.00 0.00 37.83 33.50 1tkw s LYS 30 CO 0.12 0.18 1.91 -0.80 0.10 0.00 0.00 175.35 176.85 1tkw s ASN 31 N 0.31 6.43 0.03 0.03 -0.87 0.52 -1.07 114.94 120.32 1tkw s ASN 31 Ca -0.14 2.72 -0.00 0.00 -1.57 0.00 0.00 52.86 53.86 1tkw s ASN 31 Cb -0.16 -2.55 -0.00 0.00 -0.02 0.00 0.00 41.25 38.52 1tkw s ASN 31 CO 0.06 -1.03 -0.01 -3.20 -2.57 0.00 0.00 177.10 170.35 1tkw n ASN 32 N 6.66 0.41 -3.57 -1.22 5.15 -0.80 -1.12 115.26 120.78 1tkw n ASN 32 Ca 0.19 0.05 -0.16 0.00 -0.60 0.00 0.00 54.58 54.06 1tkw n ASN 32 Cb 0.40 -0.13 -0.06 0.00 -0.53 0.00 0.00 39.78 39.45 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 -2.02 -1.52 -0.19 5.20 0.00 -0.78 -4.90 121.76 117.55 1tkw s ALA 33 Ca -0.01 1.02 0.00 0.00 0.00 0.00 0.00 51.96 52.97 1tkw s ALA 33 Cb 0.00 0.09 0.00 0.00 0.00 0.00 0.00 23.12 23.21 1tkw s ALA 33 CO 0.01 -0.38 0.00 0.41 0.00 0.00 0.00 175.76 175.80 1tkw n GLY 34 N 0.87 0.54 3.64 0.00 0.00 -1.26 -3.99 105.19 104.99 1tkw n GLY 34 Ca -0.19 -0.46 -0.29 0.00 0.00 0.00 0.00 46.02 45.08 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 -1.98 1.82 0.71 1.61 -0.12 -1.26 -4.73 117.98 114.02 1tkw s PHE 35 Ca 0.00 0.92 -0.15 0.00 -0.05 0.00 0.00 56.93 57.66 1tkw s PHE 35 Cb 0.00 -3.27 0.03 0.00 -0.63 0.00 0.00 43.02 39.14 1tkw s PHE 35 CO 0.00 -3.17 1.16 -1.25 -0.05 0.00 0.00 175.22 171.91 1tkw s PRO 36 N -4.97 2.35 0.13 1.99 0.04 -1.26 -5.07 135.00 128.21 1tkw s PRO 36 Ca 0.66 1.58 -0.07 0.00 0.04 0.00 0.00 61.00 63.21 1tkw s PRO 36 Cb -0.18 -1.88 -0.01 0.00 0.04 0.00 0.00 34.50 32.47 1tkw s PRO 36 CO 0.58 -1.63 0.19 -1.01 0.04 0.00 0.00 177.00 175.17 1tkw s HIS 37 N -2.20 0.40 0.27 0.56 3.76 -0.82 -4.95 115.29 112.32 1tkw s HIS 37 Ca 0.70 -0.81 -0.11 0.00 -0.15 0.00 0.00 55.06 54.70 1tkw s HIS 37 Cb -0.25 -0.15 -0.00 0.00 1.11 0.00 0.00 32.58 33.29 1tkw s HIS 37 CO 0.45 -0.60 0.48 0.54 -0.85 0.00 0.00 174.74 174.76 1tkw s ASN 38 N -2.94 0.08 -0.14 1.40 4.22 -1.26 -1.16 114.94 115.14 1tkw s ASN 38 Ca 0.14 -1.05 -0.00 0.00 -2.14 0.00 0.00 52.86 49.81 1tkw s ASN 38 Cb 0.05 0.61 0.03 0.00 1.28 0.00 0.00 41.25 43.21 1tkw s ASN 38 CO -0.04 -1.19 -0.09 -0.63 -2.04 0.00 0.00 177.10 173.11 1tkw s ILE 39 N -3.77 1.23 -0.07 0.54 1.09 -1.26 -4.17 121.20 114.78 1tkw s ILE 39 Ca 0.24 -0.48 0.04 0.00 -1.10 0.00 0.00 60.65 59.35 1tkw s ILE 39 Cb -0.01 -1.24 0.00 0.00 -1.06 0.00 0.00 42.46 40.15 1tkw s ILE 39 CO 0.11 0.35 -0.19 -0.69 -0.10 0.00 0.00 174.94 174.42 1tkw s VAL 40 N 1.62 1.65 0.03 2.92 1.01 -0.30 -1.45 120.40 125.88 1tkw s VAL 40 Ca 0.04 -0.80 -0.20 0.00 0.00 0.00 0.00 61.98 61.03 1tkw s VAL 40 Cb -0.13 -1.44 -0.06 0.00 0.00 0.00 0.00 36.38 34.75 1tkw s VAL 40 CO -0.09 0.47 0.57 -0.36 0.00 0.00 0.00 175.10 175.69 1tkw s PHE 41 N 0.33 3.75 -0.24 5.22 0.40 -1.26 -0.96 117.98 125.22 1tkw s PHE 41 Ca -0.13 1.22 -0.29 0.00 -0.60 0.00 0.00 56.93 57.13 1tkw s PHE 41 Cb -0.16 -2.53 -0.02 0.00 0.51 0.00 0.00 43.02 40.82 1tkw s PHE 41 CO 0.06 0.49 1.48 0.34 0.70 0.00 0.00 175.22 178.28 1tkw s ASP 42 N -0.70 6.54 0.54 1.36 -1.08 0.47 -4.85 116.67 118.95 1tkw s ASP 42 Ca 0.29 1.50 0.21 0.00 -0.52 0.00 0.00 52.55 54.03 1tkw s ASP 42 Cb -0.19 -2.54 1.46 0.00 -1.46 0.00 0.00 42.92 40.20 1tkw s ASP 42 CO 0.18 -1.15 2.17 -0.33 0.52 0.00 0.00 175.17 176.57 1tkw h GLU 43 N 9.99 0.00 -0.23 4.34 4.39 -1.94 -1.01 114.58 130.11 1tkw h GLU 43 Ca -0.31 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.39 1tkw h GLU 43 Cb 1.13 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.78 1tkw h GLU 43 CO 1.01 0.00 0.00 -0.25 -1.16 0.00 0.00 179.01 178.61 1tkw n ASP 44 N -4.29 2.41 -2.58 1.42 8.00 -1.26 -4.30 116.55 115.94 1tkw n ASP 44 Ca -0.02 -1.83 -0.09 0.00 0.71 0.00 0.00 54.79 53.56 1tkw n ASP 44 Cb 0.12 -0.15 0.04 0.00 -0.02 0.00 0.00 41.12 41.11 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 0.82 2.62 -4.26 -2.24 7.64 -0.39 -5.07 113.62 112.74 1tkw n SER 45 Ca 0.17 -2.67 -0.14 0.00 1.01 0.00 0.00 58.87 57.24 1tkw n SER 45 Cb 0.45 -0.45 -0.10 0.00 -1.01 0.00 0.00 64.21 63.10 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 -4.03 0.68 0.42 0.44 -4.36 -1.21 -1.56 121.20 111.59 1tkw s ILE 46 Ca 0.35 -1.99 -0.25 0.00 -0.26 0.00 0.00 60.65 58.49 1tkw s ILE 46 Cb 0.37 -2.24 -0.10 0.00 1.25 0.00 0.00 42.46 41.74 1tkw s ILE 46 CO -0.02 -0.36 1.28 -0.81 0.24 0.00 0.00 174.94 175.27 1tkw n PRO 47 N -0.30 1.95 -1.69 0.37 -0.04 -1.25 -4.90 135.00 129.14 1tkw n PRO 47 Ca -0.05 0.69 -0.44 0.00 -0.04 0.00 0.00 63.50 63.67 1tkw n PRO 47 Cb 0.64 -2.40 -0.02 0.00 -0.04 0.00 0.00 33.50 31.68 1tkw n PRO 47 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1tkw n SER 48 N 0.17 2.90 0.00 3.54 7.64 -1.26 -2.43 113.62 124.18 1tkw n SER 48 Ca 0.06 1.16 0.00 0.00 1.01 0.00 0.00 58.87 61.10 1tkw n SER 48 Cb 0.40 -1.46 0.00 0.00 -1.01 0.00 0.00 64.21 62.13 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 1.82 1.61 3.72 0.23 0.00 -1.26 -5.04 105.19 106.27 1tkw n GLY 49 Ca 0.09 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.70 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 -2.44 4.55 -0.39 1.61 1.01 -1.02 -5.00 120.40 118.73 1tkw s VAL 50 Ca 0.00 1.99 -0.25 0.00 0.00 0.00 0.00 61.98 63.71 1tkw s VAL 50 Cb 0.00 -4.27 0.02 0.00 0.00 0.00 0.00 36.38 32.13 1tkw s VAL 50 CO 0.00 0.24 0.91 -0.62 0.00 0.00 0.00 175.10 175.63 1tkw s ASP 51 N 0.44 6.63 0.50 3.32 2.15 -1.26 -4.90 116.67 123.55 1tkw s ASP 51 Ca 0.50 0.46 0.27 0.00 0.43 0.00 0.00 52.55 54.21 1tkw s ASP 51 Cb -0.23 -2.45 1.31 0.00 -0.30 0.00 0.00 42.92 41.24 1tkw s ASP 51 CO 0.30 -0.88 2.00 0.00 -0.17 0.00 0.00 175.17 176.41 1tkw h ALA 52 N 8.60 1.17 0.00 3.66 0.00 -1.94 -2.68 119.26 128.07 1tkw h ALA 52 Ca -0.23 -0.13 -0.04 0.00 0.00 0.00 0.00 54.91 54.50 1tkw h ALA 52 Cb 1.08 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.84 1tkw h ALA 52 CO 0.98 0.18 -0.21 0.66 0.00 0.00 0.00 179.25 180.87 1tkw h SER 53 N 0.00 0.00 1.79 0.00 4.64 -1.90 -2.09 113.55 115.99 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 0.47 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.56 1tkw h SER 53 CO 0.02 0.21 0.00 0.11 -0.87 0.00 0.00 176.83 176.30 1tkw h LYS 54 N 0.00 0.00 0.00 4.77 1.57 -1.89 -3.35 116.57 117.67 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 0.03 0.00 0.00 0.44 -0.57 0.00 0.00 179.45 179.35 1tkw n ILE 55 N -2.80 0.29 -4.36 1.86 -5.35 -1.09 -5.02 119.36 102.89 1tkw n ILE 55 Ca 0.04 -0.59 -0.18 0.00 -0.27 0.00 0.00 62.75 61.75 1tkw n ILE 55 Cb 0.49 0.92 -0.10 0.00 -1.74 0.00 0.00 39.64 39.21 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 -0.29 2.18 0.54 7.28 0.01 -0.81 -4.82 113.70 117.80 1tkw s SER 56 Ca 0.00 -1.18 -0.06 0.00 1.31 0.00 0.00 55.95 56.02 1tkw s SER 56 Cb 0.00 -0.06 -0.02 0.00 0.21 0.00 0.00 66.02 66.15 1tkw s SER 56 CO 0.00 -0.42 0.85 -0.04 0.41 0.00 0.00 173.24 174.05 1tkw s MET 57 N -3.79 3.32 0.59 12.44 -1.94 -0.53 -4.86 119.30 124.53 1tkw s MET 57 Ca 0.27 0.18 -0.17 0.00 -1.71 0.00 0.00 55.69 54.27 1tkw s MET 57 Cb 0.04 -2.30 -0.04 0.00 2.01 0.00 0.00 34.83 34.54 1tkw s MET 57 CO 0.09 -0.43 1.08 0.45 -0.01 0.00 0.00 175.02 176.20 1tkw s SER 58 N -4.19 5.69 0.53 3.03 0.15 -1.26 -4.71 113.70 112.94 1tkw s SER 58 Ca 0.51 1.91 0.19 0.00 0.70 0.00 0.00 55.95 59.25 1tkw s SER 58 Cb -0.10 -2.55 1.35 0.00 -1.71 0.00 0.00 66.02 63.01 1tkw s SER 58 CO 0.46 -1.23 2.16 -0.33 1.20 0.00 0.00 173.24 175.50 1tkw h GLU 59 N 0.57 0.00 -0.00 5.44 5.08 -1.96 -1.20 114.58 122.51 1tkw h GLU 59 Ca -0.48 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.88 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 0.57 0.02 -0.15 0.39 -1.00 0.00 0.00 179.01 178.83 1tkw n GLU 60 N -4.38 0.72 -3.48 2.33 4.71 -1.26 -4.88 120.64 114.39 1tkw n GLU 60 Ca -0.03 -0.31 -0.34 0.00 -0.01 0.00 0.00 57.16 56.47 1tkw n GLU 60 Cb 0.10 -1.49 -0.05 0.00 -1.01 0.00 0.00 31.44 28.98 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 -2.49 6.69 0.01 1.62 1.01 -0.46 -5.09 116.67 117.97 1tkw s ASP 61 Ca 0.27 0.90 -0.02 0.00 0.71 0.00 0.00 52.55 54.41 1tkw s ASP 61 Cb 0.20 -2.22 -0.01 0.00 1.01 0.00 0.00 42.92 41.90 1tkw s ASP 61 CO 0.49 0.10 0.02 -0.76 0.21 0.00 0.00 175.17 175.23 1tkw s LEU 62 N -2.12 2.03 -0.40 1.23 1.43 -1.26 -4.73 118.68 114.86 1tkw s LEU 62 Ca 0.37 -0.37 -0.14 0.00 -1.03 0.00 0.00 54.13 52.96 1tkw s LEU 62 Cb -0.14 0.25 0.02 0.00 0.03 0.00 0.00 46.19 46.35 1tkw s LEU 62 CO 0.19 -0.29 0.28 -0.76 0.23 0.00 0.00 176.35 176.00 1tkw s LEU 63 N -1.30 4.99 -0.06 1.79 1.43 -0.31 -4.94 118.68 120.29 1tkw s LEU 63 Ca -0.14 -0.88 0.10 0.00 -1.03 0.00 0.00 54.13 52.18 1tkw s LEU 63 Cb -0.08 -2.13 0.26 0.00 0.03 0.00 0.00 46.19 44.26 1tkw s LEU 63 CO -0.00 -0.42 1.19 -0.46 0.23 0.00 0.00 176.35 176.89 1tkw n ASN 64 N 5.13 2.74 -4.17 2.29 6.94 -1.26 -1.94 115.26 124.98 1tkw n ASN 64 Ca -0.11 -2.39 -0.21 0.00 -0.02 0.00 0.00 54.58 51.85 1tkw n ASN 64 Cb 0.47 -0.26 -0.13 0.00 -2.36 0.00 0.00 39.78 37.50 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 -1.68 1.32 0.26 -2.53 0.00 -1.26 -4.71 121.76 113.15 1tkw s ALA 65 Ca 0.22 -0.91 -0.31 0.00 0.00 0.00 0.00 51.96 50.96 1tkw s ALA 65 Cb 0.16 -0.21 -0.12 0.00 0.00 0.00 0.00 23.12 22.95 1tkw s ALA 65 CO 0.07 0.26 1.63 1.17 0.00 0.00 0.00 175.76 178.89 1tkw n LYS 66 N 1.79 2.67 0.00 0.00 4.81 -1.26 -2.20 118.16 123.97 1tkw n LYS 66 Ca -0.18 0.95 0.00 0.00 -0.87 0.00 0.00 58.31 58.21 1tkw n LYS 66 Cb 0.54 -2.75 0.00 0.00 0.02 0.00 0.00 35.03 32.84 1tkw n LYS 66 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1tkw n GLY 67 N 2.80 2.51 3.77 3.14 0.00 -0.27 -4.99 105.19 112.15 1tkw n GLY 67 Ca 0.12 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.74 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 -0.82 3.83 0.14 1.61 2.02 -0.93 -4.60 118.70 119.95 1tkw s GLU 68 Ca 0.00 2.31 0.06 0.00 0.02 0.00 0.00 54.97 57.36 1tkw s GLU 68 Cb 0.00 -2.72 -0.04 0.00 0.10 0.00 0.00 34.13 31.47 1tkw s GLU 68 CO 0.00 -0.66 -0.13 0.95 0.02 0.00 0.00 175.26 175.44 1tkw s THR 69 N -1.22 1.39 -0.09 3.63 -4.23 -1.26 -0.36 115.64 113.50 1tkw s THR 69 Ca 0.59 -1.89 -0.00 0.00 -1.18 0.00 0.00 61.69 59.20 1tkw s THR 69 Cb -0.41 -1.71 0.02 0.00 1.34 0.00 0.00 72.50 71.75 1tkw s THR 69 CO 0.53 -0.52 -0.06 0.12 -0.54 0.00 0.00 174.62 174.16 1tkw s PHE 70 N -2.55 1.17 0.01 3.99 5.36 -0.31 -4.97 117.98 120.68 1tkw s PHE 70 Ca 0.13 -0.50 0.05 0.00 -0.96 0.00 0.00 56.93 55.66 1tkw s PHE 70 Cb -0.03 -1.03 -0.03 0.00 -0.34 0.00 0.00 43.02 41.59 1tkw s PHE 70 CO 0.03 -0.40 -0.14 -1.21 -1.46 0.00 0.00 175.22 172.04 1tkw s GLU 71 N 1.59 2.32 -0.08 10.12 2.02 -1.26 -1.07 118.70 132.34 1tkw s GLU 71 Ca 0.01 -0.84 -0.13 0.00 0.02 0.00 0.00 54.97 54.03 1tkw s GLU 71 Cb -0.13 -2.33 0.03 0.00 0.10 0.00 0.00 34.13 31.80 1tkw s GLU 71 CO -0.05 0.58 0.34 0.54 0.02 0.00 0.00 175.26 176.68 1tkw s VAL 72 N -0.91 0.02 -0.11 2.63 0.11 -0.88 -4.96 120.40 116.30 1tkw s VAL 72 Ca 0.15 -0.20 0.03 0.00 -2.93 0.00 0.00 61.98 59.02 1tkw s VAL 72 Cb -0.11 -0.55 -0.01 0.00 -1.53 0.00 0.00 36.38 34.19 1tkw s VAL 72 CO 0.05 -0.11 -0.19 0.00 -3.33 0.00 0.00 175.10 171.52 1tkw s ALA 73 N -0.46 2.36 -0.04 1.54 0.00 -1.26 -0.78 121.76 123.11 1tkw s ALA 73 Ca -0.06 -0.95 -0.00 0.00 0.00 0.00 0.00 51.96 50.95 1tkw s ALA 73 Cb -0.04 -0.96 -0.03 0.00 0.00 0.00 0.00 23.12 22.09 1tkw s ALA 73 CO 0.02 0.30 0.01 -0.51 0.00 0.00 0.00 175.76 175.58 1tkw s LEU 74 N 0.26 3.61 -0.03 0.00 1.43 -1.25 -4.86 118.68 117.83 1tkw s LEU 74 Ca -0.13 0.09 0.00 0.00 -1.03 0.00 0.00 54.13 53.06 1tkw s LEU 74 Cb -0.17 -1.95 -0.02 0.00 0.03 0.00 0.00 46.19 44.08 1tkw s LEU 74 CO 0.07 0.33 -0.03 -1.54 0.23 0.00 0.00 176.35 175.41 1tkw n SER 75 N 1.73 3.78 -4.74 2.29 3.41 -1.26 0.64 113.62 119.47 1tkw n SER 75 Ca -0.16 -0.02 -0.41 0.00 -0.26 0.00 0.00 58.87 58.02 1tkw n SER 75 Cb 0.53 -0.04 -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 -4.27 6.75 0.54 4.04 0.01 -1.26 -4.72 114.94 116.02 1tkw s ASN 76 Ca -0.04 2.54 -0.16 0.00 -0.71 0.00 0.00 52.86 54.49 1tkw s ASN 76 Cb 0.01 -2.61 -0.06 0.00 0.41 0.00 0.00 41.25 38.99 1tkw s ASN 76 CO 0.07 -0.65 1.01 -0.54 -1.51 0.00 0.00 177.10 175.48 1tkw s LYS 77 N -0.02 3.73 0.00 -0.60 -0.14 -1.26 -4.73 119.74 116.71 1tkw s LYS 77 Ca 0.60 1.05 0.00 0.00 -1.36 0.00 0.00 55.97 56.26 1tkw s LYS 77 Cb -0.40 -2.10 0.00 0.00 -1.68 0.00 0.00 37.83 33.65 1tkw s LYS 77 CO 0.39 -0.46 0.00 0.41 -0.76 0.00 0.00 175.35 174.93 1tkw n GLY 78 N -1.33 0.89 3.88 -3.33 0.00 -0.85 -4.82 105.19 99.62 1tkw n GLY 78 Ca 0.07 -2.01 -0.36 0.00 0.00 0.00 0.00 46.02 43.73 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 -1.39 3.47 -0.14 1.61 2.02 -1.26 -1.22 118.70 121.78 1tkw s GLU 79 Ca 0.00 -0.14 0.01 0.00 0.02 0.00 0.00 54.97 54.86 1tkw s GLU 79 Cb 0.00 -3.16 0.02 0.00 0.10 0.00 0.00 34.13 31.08 1tkw s GLU 79 CO 0.00 0.74 -0.17 0.71 0.02 0.00 0.00 175.26 176.56 1tkw s TYR 80 N -1.11 2.38 -0.14 1.61 1.51 0.25 -3.79 117.35 118.05 1tkw s TYR 80 Ca 0.19 -1.28 -0.11 0.00 -1.01 0.00 0.00 57.07 54.86 1tkw s TYR 80 Cb -0.12 -1.68 -0.05 0.00 -0.11 0.00 0.00 41.96 40.00 1tkw s TYR 80 CO 0.08 -0.65 0.21 -1.12 -1.11 0.00 0.00 175.55 172.97 1tkw s SER 81 N 1.18 6.40 0.23 2.29 0.01 -0.60 -1.10 113.70 122.11 1tkw s SER 81 Ca -0.00 0.47 0.01 0.00 1.31 0.00 0.00 55.95 57.74 1tkw s SER 81 Cb -0.14 -2.13 -0.05 0.00 0.21 0.00 0.00 66.02 63.91 1tkw s SER 81 CO -0.07 0.25 0.07 0.72 0.41 0.00 0.00 173.24 174.61 1tkw s PHE 82 N -0.22 1.43 0.23 2.43 -0.12 -0.70 -0.39 117.98 120.64 1tkw s PHE 82 Ca 0.14 -1.13 -0.22 0.00 -0.05 0.00 0.00 56.93 55.67 1tkw s PHE 82 Cb -0.13 -0.83 0.04 0.00 -0.63 0.00 0.00 43.02 41.48 1tkw s PHE 82 CO 0.03 -0.30 0.67 1.52 -0.05 0.00 0.00 175.22 177.09 1tkw s TYR 83 N -3.73 -0.32 -0.19 3.49 1.13 -0.13 -1.74 117.35 115.85 1tkw s TYR 83 Ca 0.34 -0.03 -0.15 0.00 -1.41 0.00 0.00 57.07 55.81 1tkw s TYR 83 Cb 0.07 0.64 -0.04 0.00 -1.10 0.00 0.00 41.96 41.53 1tkw s TYR 83 CO 0.11 -1.08 0.36 0.00 -2.51 0.00 0.00 175.55 172.43 1tkw h SER 85 N 7.25 0.24 1.16 0.00 4.64 -1.91 0.38 113.55 125.30 1tkw h SER 85 Ca -0.37 -0.11 0.00 0.00 -0.47 0.00 0.00 61.79 60.84 1tkw h SER 85 Cb 1.16 -0.06 0.00 0.00 -0.31 0.00 0.00 62.40 63.19 1tkw h SER 85 CO 0.72 0.28 0.00 1.55 -0.87 0.00 0.00 176.83 178.51 1tkw h PRO 86 N 0.18 0.00 0.00 4.77 0.13 -1.94 -3.26 132.00 131.88 1tkw h PRO 86 Ca 0.07 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.20 1tkw h PRO 86 Cb 0.10 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.23 1tkw h PRO 86 CO -0.01 0.00 -0.02 0.72 -0.23 0.00 0.00 178.00 178.46 1tkw n HIS 87 N -2.91 0.00 -0.25 1.56 8.25 -1.18 -4.77 115.22 115.93 1tkw n HIS 87 Ca 0.02 -0.86 -0.05 0.00 -0.26 0.00 0.00 57.72 56.56 1tkw n HIS 87 Cb 0.34 -0.13 0.05 0.00 1.12 0.00 0.00 29.99 31.37 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 0.00 0.92 0.00 -0.41 4.15 -0.96 -0.83 115.11 117.97 1tkw h GLN 88 Ca 0.00 -0.07 -0.04 0.00 0.77 0.00 0.00 58.65 59.31 1tkw h GLN 88 Cb 0.93 -0.20 -0.01 0.00 0.21 0.00 0.00 27.48 28.41 1tkw h GLN 88 CO 0.00 0.63 -0.20 0.78 -1.93 0.00 0.00 178.83 178.11 1tkw h GLY 89 N 0.94 0.00 1.89 2.39 0.00 -1.86 -1.56 103.07 104.87 1tkw h GLY 89 Ca 0.25 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.58 1tkw h GLY 89 CO -0.05 0.00 0.00 0.00 0.00 0.00 0.00 176.54 176.49 1tkw n ALA 90 N -2.43 1.90 0.00 3.60 0.00 -0.38 -4.82 120.51 118.37 1tkw n ALA 90 Ca -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.35 1tkw n ALA 90 Cb 0.27 -1.31 0.00 0.00 0.00 0.00 0.00 19.45 18.41 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 0.42 0.97 3.57 0.00 0.00 -0.59 -4.99 105.19 104.58 1tkw n GLY 91 Ca 0.06 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.69 1tkw n GLY 91 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 1tkw s MET 92 N -0.92 3.54 0.16 1.61 -2.45 -0.80 -4.88 119.30 115.57 1tkw s MET 92 Ca 0.00 -1.39 0.00 0.00 -1.25 0.00 0.00 55.69 53.05 1tkw s MET 92 Cb 0.00 -5.39 -0.04 0.00 1.25 0.00 0.00 34.83 30.65 1tkw s MET 92 CO 0.00 -2.51 0.04 0.14 1.05 0.00 0.00 175.02 173.74 1tkw s VAL 93 N 5.75 0.39 0.33 10.11 -7.23 -1.26 -2.28 120.40 126.22 1tkw s VAL 93 Ca 0.54 -1.95 -0.18 0.00 -1.81 0.00 0.00 61.98 58.58 1tkw s VAL 93 Cb 0.01 -2.14 0.04 0.00 0.56 0.00 0.00 36.38 34.85 1tkw s VAL 93 CO 0.00 -0.42 0.74 -0.83 -0.31 0.00 0.00 175.10 174.28 1tkw s GLY 94 N -3.13 0.19 -0.14 2.32 0.00 -0.71 -4.63 107.32 101.23 1tkw s GLY 94 Ca 0.25 -0.58 -0.07 0.00 0.00 0.00 0.00 44.72 44.33 1tkw s GLY 94 CO 0.04 -0.24 0.32 1.25 0.00 0.00 0.00 173.10 174.48 1tkw s LYS 95 N -3.09 0.29 -0.00 2.90 2.20 0.01 -1.73 119.74 120.32 1tkw s LYS 95 Ca 0.14 0.66 0.06 0.00 -0.36 0.00 0.00 55.97 56.47 1tkw s LYS 95 Cb -0.05 -0.07 -0.03 0.00 -1.51 0.00 0.00 37.83 36.17 1tkw s LYS 95 CO 0.10 -0.16 -0.19 0.54 -0.36 0.00 0.00 175.35 175.28 1tkw s VAL 96 N 1.35 2.71 -0.16 4.02 0.11 -0.26 -2.98 120.40 125.19 1tkw s VAL 96 Ca -0.09 -1.01 -0.01 0.00 -2.93 0.00 0.00 61.98 57.93 1tkw s VAL 96 Cb -0.10 -2.07 -0.01 0.00 -1.53 0.00 0.00 36.38 32.67 1tkw s VAL 96 CO -0.11 0.48 -0.10 -0.89 -3.33 0.00 0.00 175.10 171.15 1tkw s THR 97 N -0.78 3.16 -0.34 5.04 2.01 -0.68 -0.59 115.64 123.46 1tkw s THR 97 Ca 0.12 -0.61 -0.16 0.00 0.31 0.00 0.00 61.69 61.36 1tkw s THR 97 Cb -0.10 -2.36 -0.01 0.00 0.01 0.00 0.00 72.50 70.03 1tkw s THR 97 CO 0.02 0.50 0.39 -0.69 -0.69 0.00 0.00 174.62 174.14 1tkw s VAL 98 N 0.70 5.14 0.00 3.82 1.01 -0.36 -1.42 120.40 129.29 1tkw s VAL 98 Ca -0.05 0.11 0.00 0.00 0.00 0.00 0.00 61.98 62.04 1tkw s VAL 98 Cb -0.15 -3.84 0.00 0.00 0.00 0.00 0.00 36.38 32.39 1tkw s VAL 98 CO 0.02 -0.10 0.33 -0.46 0.00 0.00 0.00 175.10 174.89