#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rgw s ALA 2 N 0.00 2.52 0.04 -5.12 0.00 -1.26 -1.29 121.76 116.65 1rgw s ALA 2 Ca 0.00 -1.58 -0.01 0.00 0.00 0.00 0.00 51.96 50.38 1rgw s ALA 2 Cb 0.00 1.11 -0.03 0.00 0.00 0.00 0.00 23.12 24.20 1rgw s ALA 2 CO 0.00 -0.50 -0.03 1.52 0.00 0.00 0.00 175.76 176.75 1rgw s TYR 3 N -3.27 0.45 0.03 0.00 1.13 0.22 -4.79 117.35 111.12 1rgw s TYR 3 Ca 0.31 -0.92 0.09 0.00 -1.41 0.00 0.00 57.07 55.14 1rgw s TYR 3 Cb 0.02 -0.33 -0.03 0.00 -1.10 0.00 0.00 41.96 40.52 1rgw s TYR 3 CO 0.22 -0.33 -0.25 -1.54 -2.51 0.00 0.00 175.55 171.14 1rgw s SER 4 N -2.51 3.24 -0.19 -0.18 1.04 -1.26 -1.95 113.70 111.90 1rgw s SER 4 Ca 0.00 -0.54 -0.14 0.00 0.48 0.00 0.00 55.95 55.76 1rgw s SER 4 Cb 0.03 -0.35 0.05 0.00 0.10 0.00 0.00 66.02 65.85 1rgw s SER 4 CO -0.07 0.27 0.48 0.54 0.98 0.00 0.00 173.24 175.44 1rgw s VAL 5 N -0.78 -0.01 -0.19 5.02 0.11 -0.50 -5.01 120.40 119.04 1rgw s VAL 5 Ca 0.12 0.03 -0.08 0.00 -2.93 0.00 0.00 61.98 59.12 1rgw s VAL 5 Cb -0.10 -0.69 -0.04 0.00 -1.53 0.00 0.00 36.38 34.02 1rgw s VAL 5 CO 0.02 0.01 0.08 -0.89 -3.33 0.00 0.00 175.10 170.99 1rgw s THR 6 N 0.79 4.97 0.01 5.04 2.01 -1.26 -1.43 115.64 125.77 1rgw s THR 6 Ca -0.04 0.03 0.08 0.00 0.31 0.00 0.00 61.69 62.06 1rgw s THR 6 Cb -0.05 -3.25 -0.03 0.00 0.01 0.00 0.00 72.50 69.19 1rgw s THR 6 CO -0.06 0.46 -0.24 -0.22 -0.69 0.00 0.00 174.62 173.87 1rgw s LEU 7 N 0.35 2.24 -0.21 4.42 2.96 0.64 -4.92 118.68 124.17 1rgw s LEU 7 Ca 0.04 -0.47 -0.08 0.00 -0.22 0.00 0.00 54.13 53.40 1rgw s LEU 7 Cb -0.12 -1.37 -0.04 0.00 0.50 0.00 0.00 46.19 45.16 1rgw s LEU 7 CO -0.01 0.30 0.10 -0.89 -1.32 0.00 0.00 176.35 174.53 1rgw s THR 8 N -0.73 4.95 0.00 3.68 2.01 -1.26 -0.60 115.64 123.69 1rgw s THR 8 Ca 0.11 0.03 0.00 0.00 0.31 0.00 0.00 61.69 62.14 1rgw s THR 8 Cb -0.10 -3.27 0.00 0.00 0.01 0.00 0.00 72.50 69.14 1rgw s THR 8 CO 0.01 0.41 0.00 0.61 -0.69 0.00 0.00 174.62 174.96 1rgw n GLY 9 N 3.88 -0.69 3.99 4.40 0.00 -0.72 -5.03 105.19 111.02 1rgw n GLY 9 Ca -0.16 -1.13 -0.21 0.00 0.00 0.00 0.00 46.02 44.52 1rgw n GLY 9 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1rgw s PRO 10 N -2.00 2.30 0.12 1.61 0.04 -1.26 -4.61 135.00 131.20 1rgw s PRO 10 Ca 0.00 -1.00 0.03 0.00 0.04 0.00 0.00 61.00 60.06 1rgw s PRO 10 Cb 0.00 -2.48 0.34 0.00 0.04 0.00 0.00 34.50 32.40 1rgw s PRO 10 CO 0.00 -0.90 0.57 0.41 0.04 0.00 0.00 177.00 177.12 1rgw n GLY 11 N -2.43 -0.42 3.58 0.56 0.00 -1.26 -4.05 105.19 101.16 1rgw n GLY 11 Ca 0.11 0.34 -0.32 0.00 0.00 0.00 0.00 46.02 46.14 1rgw n GLY 11 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 1rgw s PRO 12 N -4.96 2.89 0.47 1.61 0.02 -1.26 -4.62 135.00 129.14 1rgw s PRO 12 Ca -0.04 -1.38 0.26 0.00 0.02 0.00 0.00 61.00 59.87 1rgw s PRO 12 Cb 0.11 -5.32 0.91 0.00 0.02 0.00 0.00 34.50 30.22 1rgw s PRO 12 CO 0.28 -3.53 1.81 -1.49 -0.33 0.00 0.00 177.00 173.75 1rgw h TRP 13 N 9.18 0.00 0.00 6.54 4.06 -1.95 -3.46 115.95 130.32 1rgw h TRP 13 Ca 0.28 0.00 0.00 0.00 2.06 0.00 0.00 58.89 61.23 1rgw h TRP 13 Cb 0.92 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 29.08 1rgw h TRP 13 CO 1.27 0.13 0.00 0.41 -3.56 0.00 0.00 178.44 176.69 1rgw n GLY 14 N 0.35 1.13 3.99 1.49 0.00 -1.26 -2.61 105.19 108.28 1rgw n GLY 14 Ca 0.01 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.82 1rgw n GLY 14 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1rgw s PHE 15 N -1.92 1.56 -0.14 1.61 -0.12 -1.26 -1.64 117.98 116.07 1rgw s PHE 15 Ca 0.00 -0.74 0.01 0.00 -0.05 0.00 0.00 56.93 56.16 1rgw s PHE 15 Cb 0.00 -2.13 -0.00 0.00 -0.63 0.00 0.00 43.02 40.26 1rgw s PHE 15 CO 0.00 -0.91 -0.18 1.03 -0.05 0.00 0.00 175.22 175.11 1rgw s ARG 16 N -4.53 3.17 -0.20 1.99 1.81 0.04 -4.89 118.95 116.34 1rgw s ARG 16 Ca 0.53 -0.79 -0.10 0.00 -1.72 0.00 0.00 55.73 53.66 1rgw s ARG 16 Cb -0.05 -2.52 -0.05 0.00 -0.45 0.00 0.00 34.95 31.89 1rgw s ARG 16 CO 0.33 0.08 0.12 -0.51 -0.68 0.00 0.00 175.30 174.64 1rgw s LEU 17 N 0.63 4.16 -0.16 2.53 1.02 -1.26 -0.42 118.68 125.17 1rgw s LEU 17 Ca -0.10 0.21 -0.10 0.00 0.02 0.00 0.00 54.13 54.17 1rgw s LEU 17 Cb -0.16 -2.07 0.05 0.00 0.02 0.00 0.00 46.19 44.03 1rgw s LEU 17 CO 0.03 0.18 0.40 -1.10 0.02 0.00 0.00 176.35 175.88 1rgw s GLN 18 N 0.33 0.39 0.00 1.70 -0.21 -1.21 -4.88 119.66 115.78 1rgw s GLN 18 Ca 0.07 0.74 0.00 0.00 0.02 0.00 0.00 55.36 56.19 1rgw s GLN 18 Cb -0.11 0.01 0.00 0.00 1.00 0.00 0.00 33.01 33.91 1rgw s GLN 18 CO -0.02 -0.14 0.00 0.41 -2.12 0.00 0.00 175.29 173.42 1rgw n GLY 19 N 4.03 1.43 0.00 3.09 0.00 -1.26 -4.06 105.19 108.42 1rgw n GLY 19 Ca -0.22 -1.87 0.00 0.00 0.00 0.00 0.00 46.02 43.93 1rgw n GLY 19 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1rgw n GLY 20 N 1.49 2.03 0.30 -0.02 0.00 -1.19 -4.27 105.19 103.52 1rgw n GLY 20 Ca 0.00 -1.05 0.06 0.00 0.00 0.00 0.00 46.02 45.03 1rgw n GLY 20 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1rgw h LYS 21 N 0.00 0.40 0.00 1.61 1.63 -1.68 -1.26 116.57 117.26 1rgw h LYS 21 Ca 0.00 -0.02 0.00 0.00 -0.85 0.00 0.00 60.65 59.78 1rgw h LYS 21 Cb 0.00 -0.09 0.00 0.00 -0.60 0.00 0.00 32.23 31.54 1rgw h LYS 21 CO 0.00 0.26 0.00 0.22 -3.45 0.00 0.00 179.45 176.48 1rgw h ASP 22 N 0.41 0.00 0.00 4.20 3.58 -1.92 -2.84 116.42 119.85 1rgw h ASP 22 Ca 0.13 0.00 -0.05 0.00 0.42 0.00 0.00 57.03 57.53 1rgw h ASP 22 Cb 0.04 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 41.08 1rgw h ASP 22 CO -0.03 0.00 -0.70 0.49 -2.88 0.00 0.00 179.24 176.12 1rgw n PHE 23 N -2.63 0.89 0.00 0.28 3.72 -0.50 -5.01 117.46 114.21 1rgw n PHE 23 Ca -0.01 0.39 0.00 0.00 -0.05 0.00 0.00 57.45 57.77 1rgw n PHE 23 Cb 0.11 -0.82 0.00 0.00 -0.94 0.00 0.00 39.48 37.82 1rgw n PHE 23 CO 0.00 0.00 0.00 -1.71 -0.05 0.00 0.00 176.76 175.00 1rgw n ASN 24 N -4.57 0.00 -4.94 4.37 2.85 -1.07 -5.07 115.26 106.82 1rgw n ASN 24 Ca -0.13 0.00 -0.24 0.00 -0.11 0.00 0.00 54.58 54.10 1rgw n ASN 24 Cb 0.36 0.00 0.02 0.00 1.24 0.00 0.00 39.78 41.40 1rgw n ASN 24 CO 0.00 0.00 0.00 -0.32 -2.11 0.00 0.00 177.26 174.83 1rgw s MET 25 N 0.00 3.01 0.86 1.20 1.75 -1.05 -4.83 119.30 120.24 1rgw s MET 25 Ca 0.00 -0.35 -0.11 0.00 -1.25 0.00 0.00 55.69 53.98 1rgw s MET 25 Cb 0.00 -2.47 0.11 0.00 2.84 0.00 0.00 34.83 35.31 1rgw s MET 25 CO 0.00 -0.41 1.09 -1.25 -0.65 0.00 0.00 175.02 173.80 1rgw s PRO 26 N -4.69 1.55 -0.50 4.11 0.05 -1.26 -2.19 135.00 132.06 1rgw s PRO 26 Ca 0.50 0.97 -0.27 0.00 0.05 0.00 0.00 61.00 62.25 1rgw s PRO 26 Cb -0.10 -1.83 -0.03 0.00 0.05 0.00 0.00 34.50 32.59 1rgw s PRO 26 CO 0.40 -2.08 1.90 -1.17 0.05 0.00 0.00 177.00 176.11 1rgw s LEU 27 N -6.15 3.37 0.27 -3.56 0.20 -1.26 -3.19 118.68 108.36 1rgw s LEU 27 Ca 0.63 0.74 0.07 0.00 0.69 0.00 0.00 54.13 56.27 1rgw s LEU 27 Cb -0.18 -2.85 -0.06 0.00 -0.43 0.00 0.00 46.19 42.67 1rgw s LEU 27 CO 0.57 -2.22 -0.09 0.42 -0.29 0.00 0.00 176.35 174.74 1rgw s THR 28 N 8.72 1.78 0.06 3.68 -4.23 -1.26 -1.47 115.64 122.92 1rgw s THR 28 Ca 0.75 -2.17 0.07 0.00 -1.18 0.00 0.00 61.69 59.16 1rgw s THR 28 Cb -0.16 -2.38 -0.03 0.00 1.34 0.00 0.00 72.50 71.26 1rgw s THR 28 CO 0.26 -0.35 -0.15 -0.63 -0.54 0.00 0.00 174.62 173.20 1rgw s ILE 29 N -2.93 3.00 0.00 2.99 -1.09 -0.91 -3.33 121.20 118.94 1rgw s ILE 29 Ca 0.28 -1.19 0.00 0.00 -2.23 0.00 0.00 60.65 57.52 1rgw s ILE 29 Cb 0.02 -2.31 0.00 0.00 -1.58 0.00 0.00 42.46 38.59 1rgw s ILE 29 CO 0.12 0.28 0.00 -0.24 -1.23 0.00 0.00 174.94 173.86 1rgw n SER 30 N 1.31 0.00 -4.26 3.58 2.88 0.44 -3.62 113.62 113.95 1rgw n SER 30 Ca -0.16 0.00 -0.14 0.00 -1.33 0.00 0.00 58.87 57.24 1rgw n SER 30 Cb 0.52 0.00 -0.10 0.00 -0.75 0.00 0.00 64.21 63.88 1rgw n SER 30 CO 0.00 0.00 0.00 -0.13 -1.23 0.00 0.00 175.04 173.68 1rgw s ARG 31 N 0.00 1.11 0.19 -1.46 1.81 -1.24 -4.70 118.95 114.66 1rgw s ARG 31 Ca 0.00 -1.51 -0.19 0.00 -1.72 0.00 0.00 55.73 52.31 1rgw s ARG 31 Cb 0.00 -0.52 -0.08 0.00 -0.45 0.00 0.00 34.95 33.90 1rgw s ARG 31 CO 0.00 -0.01 0.68 0.42 -0.68 0.00 0.00 175.30 175.71 1rgw s ILE 32 N -3.43 4.61 0.01 1.52 1.09 -1.26 -0.78 121.20 122.96 1rgw s ILE 32 Ca 0.20 1.24 -0.22 0.00 -1.10 0.00 0.00 60.65 60.77 1rgw s ILE 32 Cb 0.04 -3.87 -0.05 0.00 -1.06 0.00 0.00 42.46 37.52 1rgw s ILE 32 CO 0.03 0.29 0.66 -0.89 -0.10 0.00 0.00 174.94 174.92 1rgw s THR 33 N -1.43 4.85 0.39 2.92 2.01 -0.65 -4.95 115.64 118.79 1rgw s THR 33 Ca 0.40 1.39 -0.25 0.00 0.31 0.00 0.00 61.69 63.55 1rgw s THR 33 Cb -0.17 -4.00 -0.12 0.00 0.01 0.00 0.00 72.50 68.22 1rgw s THR 33 CO 0.21 0.39 0.90 -2.65 -0.69 0.00 0.00 174.62 172.79 1rgw n PRO 34 N 2.80 1.16 0.00 4.92 -0.02 -1.26 -3.39 135.00 139.20 1rgw n PRO 34 Ca -0.05 0.41 0.00 0.00 -2.02 0.00 0.00 63.50 61.84 1rgw n PRO 34 Cb 0.51 -1.88 0.00 0.00 -0.02 0.00 0.00 33.50 32.11 1rgw n PRO 34 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1rgw n GLY 35 N 1.33 3.00 3.24 -1.23 0.00 -1.26 -4.98 105.19 105.29 1rgw n GLY 35 Ca 0.10 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.90 1rgw n GLY 35 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1rgw n SER 36 N 0.10 0.60 -0.23 1.61 2.88 -1.22 -4.77 113.62 112.58 1rgw n SER 36 Ca 0.00 -1.67 -0.01 0.00 -1.33 0.00 0.00 58.87 55.86 1rgw n SER 36 Cb 0.00 -0.70 0.11 0.00 -0.75 0.00 0.00 64.21 62.87 1rgw n SER 36 CO 0.00 0.00 0.00 0.11 -1.23 0.00 0.00 175.04 173.92 1rgw h LYS 37 N 0.00 0.65 -0.93 -1.46 1.57 -1.88 -0.56 116.57 113.96 1rgw h LYS 37 Ca -0.32 -0.04 0.22 0.00 -1.87 0.00 0.00 60.65 58.64 1rgw h LYS 37 Cb 1.01 -0.15 -0.07 0.00 0.08 0.00 0.00 32.23 33.10 1rgw h LYS 37 CO 0.27 0.43 0.62 0.00 -0.57 0.00 0.00 179.45 180.21 1rgw h ALA 38 N 1.36 2.31 0.07 3.86 0.00 -1.81 -2.99 119.26 122.08 1rgw h ALA 38 Ca 0.31 0.02 -0.35 0.00 0.00 0.00 0.00 54.91 54.89 1rgw h ALA 38 Cb 0.22 -0.00 -0.03 0.00 0.00 0.00 0.00 17.79 17.98 1rgw h ALA 38 CO -0.20 -0.61 -1.95 0.00 0.00 0.00 0.00 179.25 176.48 1rgw n ALA 39 N -2.54 0.96 -0.06 0.00 0.00 -0.41 -4.44 120.51 114.02 1rgw n ALA 39 Ca 0.20 -0.67 -0.09 0.00 0.00 0.00 0.00 53.44 52.88 1rgw n ALA 39 Cb 0.77 -0.52 -0.02 0.00 0.00 0.00 0.00 19.45 19.68 1rgw n ALA 39 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.50 179.46 1rgw h GLN 40 N -0.22 0.26 0.00 0.00 4.20 -1.06 -3.47 115.11 114.82 1rgw h GLN 40 Ca -0.45 -0.02 0.00 0.00 0.06 0.00 0.00 58.65 58.24 1rgw h GLN 40 Cb 1.84 -0.06 0.00 0.00 0.30 0.00 0.00 27.48 29.56 1rgw h GLN 40 CO -0.03 0.17 0.00 0.45 -0.67 0.00 0.00 178.83 178.75 1rgw n SER 41 N -4.98 0.00 0.09 1.46 2.88 -1.14 -4.93 113.62 107.01 1rgw n SER 41 Ca -0.02 0.00 0.13 0.00 -1.33 0.00 0.00 58.87 57.65 1rgw n SER 41 Cb 0.06 0.00 0.31 0.00 -0.75 0.00 0.00 64.21 63.83 1rgw n SER 41 CO 0.00 0.00 0.00 1.56 -1.23 0.00 0.00 175.04 175.37 1rgw h GLN 42 N 0.00 0.00 -6.51 -1.46 1.08 -1.90 -3.46 115.11 102.86 1rgw h GLN 42 Ca 0.00 0.00 -0.53 0.00 -1.45 0.00 0.00 58.65 56.67 1rgw h GLN 42 Cb 0.00 0.00 0.03 0.00 -0.05 0.00 0.00 27.48 27.46 1rgw h GLN 42 CO 0.00 0.00 0.96 -1.17 -0.95 0.00 0.00 178.83 177.67 1rgw s LEU 43 N -4.48 4.37 -0.53 1.46 2.96 -1.26 -4.94 118.68 116.25 1rgw s LEU 43 Ca 0.09 2.54 0.06 0.00 -0.22 0.00 0.00 54.13 56.60 1rgw s LEU 43 Cb 0.12 -3.57 0.23 0.00 0.50 0.00 0.00 46.19 43.47 1rgw s LEU 43 CO 0.65 -0.87 0.57 -1.20 -1.32 0.00 0.00 176.35 174.18 1rgw n SER 44 N 5.01 1.79 -4.56 3.68 7.64 -1.26 -4.58 113.62 121.34 1rgw n SER 44 Ca 0.15 -2.99 -0.40 0.00 1.01 0.00 0.00 58.87 56.64 1rgw n SER 44 Cb 0.40 -0.66 -0.03 0.00 -1.01 0.00 0.00 64.21 62.91 1rgw n SER 44 CO 0.00 0.00 0.00 -1.58 -3.01 0.00 0.00 175.04 170.45 1rgw s GLN 45 N -1.52 2.92 0.00 1.43 0.74 -1.26 -4.34 119.66 117.64 1rgw s GLN 45 Ca 0.35 0.63 0.00 0.00 0.05 0.00 0.00 55.36 56.39 1rgw s GLN 45 Cb 0.11 -4.29 0.00 0.00 1.10 0.00 0.00 33.01 29.94 1rgw s GLN 45 CO -0.10 -2.38 0.00 0.41 -0.55 0.00 0.00 175.29 172.67 1rgw n GLY 46 N 5.54 0.00 0.00 2.59 0.00 -1.26 -4.56 105.19 107.50 1rgw n GLY 46 Ca 0.18 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.20 1rgw n GLY 46 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1rgw n ASP 47 N 0.00 0.00 -4.61 1.61 -0.08 -1.24 -4.82 116.55 107.41 1rgw n ASP 47 Ca 0.00 -0.86 -0.42 0.00 -1.51 0.00 0.00 54.79 52.00 1rgw n ASP 47 Cb 0.00 0.00 -0.04 0.00 2.34 0.00 0.00 41.12 43.42 1rgw n ASP 47 CO 0.00 0.00 0.00 -0.22 0.12 0.00 0.00 177.20 177.10 1rgw s LEU 48 N 0.00 4.04 0.20 -2.67 0.20 -1.26 -2.13 118.68 117.06 1rgw s LEU 48 Ca 0.00 0.63 -0.17 0.00 0.69 0.00 0.00 54.13 55.28 1rgw s LEU 48 Cb 0.00 -3.20 -0.08 0.00 -0.43 0.00 0.00 46.19 42.48 1rgw s LEU 48 CO 0.00 -0.76 0.65 -0.69 -0.29 0.00 0.00 176.35 175.25 1rgw s VAL 49 N 3.27 4.71 -0.06 1.68 1.01 -0.54 -0.29 120.40 130.18 1rgw s VAL 49 Ca 0.36 1.04 -0.06 0.00 0.00 0.00 0.00 61.98 63.32 1rgw s VAL 49 Cb -0.13 -3.78 -0.02 0.00 0.00 0.00 0.00 36.38 32.45 1rgw s VAL 49 CO 0.16 0.18 -0.11 0.52 0.00 0.00 0.00 175.10 175.85 1rgw n VAL 50 N 0.63 0.51 -4.22 2.92 0.31 0.16 -4.71 118.33 113.93 1rgw n VAL 50 Ca -0.03 0.38 -0.20 0.00 -0.01 0.00 0.00 64.34 64.48 1rgw n VAL 50 Cb 0.52 -1.79 -0.12 0.00 -0.91 0.00 0.00 33.84 31.53 1rgw n VAL 50 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1rgw s ALA 51 N -2.96 1.40 -0.17 3.52 0.00 -0.47 -1.63 121.76 121.45 1rgw s ALA 51 Ca -0.09 -1.08 0.01 0.00 0.00 0.00 0.00 51.96 50.80 1rgw s ALA 51 Cb 0.01 -0.15 0.02 0.00 0.00 0.00 0.00 23.12 23.00 1rgw s ALA 51 CO 0.14 0.24 -0.20 -1.50 0.00 0.00 0.00 175.76 174.43 1rgw s ILE 52 N -1.23 2.02 -1.67 0.00 -1.16 0.12 -1.36 121.20 117.92 1rgw s ILE 52 Ca 0.01 -0.92 0.00 0.00 -0.51 0.00 0.00 60.65 59.23 1rgw s ILE 52 Cb -0.10 -1.82 0.00 0.00 0.61 0.00 0.00 42.46 41.15 1rgw s ILE 52 CO 0.03 0.54 0.00 -0.67 -2.81 0.00 0.00 174.94 172.02 1rgw n ASP 53 N 4.51 -4.39 0.00 4.50 2.03 0.24 -0.18 116.55 123.27 1rgw n ASP 53 Ca -0.21 0.39 0.00 0.00 0.52 0.00 0.00 54.79 55.50 1rgw n ASP 53 Cb 0.50 -3.91 0.00 0.00 -0.72 0.00 0.00 41.12 37.00 1rgw n ASP 53 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1rgw n GLY 54 N -0.25 0.75 3.30 0.27 0.00 -1.26 -4.99 105.19 103.01 1rgw n GLY 54 Ca -0.16 -0.11 -0.32 0.00 0.00 0.00 0.00 46.02 45.43 1rgw n GLY 54 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1rgw s VAL 55 N -2.00 2.59 1.36 1.61 1.01 0.75 -5.06 120.40 120.67 1rgw s VAL 55 Ca 0.00 -0.83 -0.21 0.00 0.00 0.00 0.00 61.98 60.94 1rgw s VAL 55 Cb 0.00 -2.05 0.34 0.00 0.00 0.00 0.00 36.38 34.67 1rgw s VAL 55 CO 0.00 0.54 0.97 0.54 0.00 0.00 0.00 175.10 177.15 1rgw s ASN 56 N 0.34 -0.51 -0.43 3.32 2.20 -1.26 0.15 114.94 118.75 1rgw s ASN 56 Ca -0.15 0.88 0.07 0.00 -0.94 0.00 0.00 52.86 52.72 1rgw s ASN 56 Cb -0.17 -1.26 0.42 0.00 -2.00 0.00 0.00 41.25 38.24 1rgw s ASN 56 CO 0.07 -5.03 1.07 0.35 -2.94 0.00 0.00 177.10 170.63 1rgw n THR 57 N -5.41 2.19 0.08 0.54 -2.24 -0.64 -4.65 114.28 104.15 1rgw n THR 57 Ca 0.12 -4.71 -0.12 0.00 -2.27 0.00 0.00 64.05 57.06 1rgw n THR 57 Cb 0.59 -0.99 -0.08 0.00 -2.10 0.00 0.00 70.33 67.75 1rgw n THR 57 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 1rgw h ASP 58 N 2.67 -0.19 0.08 3.42 3.32 -1.95 -3.39 116.42 120.37 1rgw h ASP 58 Ca 0.23 -0.31 -0.36 0.00 0.02 0.00 0.00 57.03 56.62 1rgw h ASP 58 Cb 0.93 0.05 -0.07 0.00 0.22 0.00 0.00 39.33 40.47 1rgw h ASP 58 CO 0.80 0.24 -2.29 1.07 -1.72 0.00 0.00 179.24 177.34 1rgw n THR 59 N -5.00 1.43 -1.62 0.35 5.66 -1.26 -4.99 114.28 108.85 1rgw n THR 59 Ca -0.09 -0.84 -0.57 0.00 -3.05 0.00 0.00 64.05 59.50 1rgw n THR 59 Cb 0.25 -0.58 -0.07 0.00 -1.55 0.00 0.00 70.33 68.38 1rgw n THR 59 CO 0.00 0.00 0.00 0.23 -3.05 0.00 0.00 175.07 172.25 1rgw n MET 60 N -2.81 0.72 -3.57 1.09 2.81 -1.26 -4.97 117.12 109.13 1rgw n MET 60 Ca -0.31 0.26 -0.23 0.00 -1.81 0.00 0.00 57.70 55.61 1rgw n MET 60 Cb 1.14 -1.86 0.01 0.00 -0.71 0.00 0.00 33.22 31.80 1rgw n MET 60 CO 0.00 0.00 0.00 0.95 1.51 0.00 0.00 175.97 178.43 1rgw s THR 61 N 1.54 1.93 0.21 2.03 -4.23 -1.26 -4.57 115.64 111.29 1rgw s THR 61 Ca 0.93 -1.31 -0.14 0.00 -1.18 0.00 0.00 61.69 59.98 1rgw s THR 61 Cb -1.14 -2.25 0.23 0.00 1.34 0.00 0.00 72.50 70.68 1rgw s THR 61 CO 0.59 0.00 1.62 -0.74 -0.54 0.00 0.00 174.62 175.55 1rgw h HIS 62 N 0.60 -0.40 0.09 3.99 2.76 -1.91 -0.43 115.15 119.83 1rgw h HIS 62 Ca -0.35 0.06 -0.00 0.00 -2.20 0.00 0.00 60.37 57.88 1rgw h HIS 62 Cb 1.29 0.28 -0.00 0.00 1.55 0.00 0.00 27.41 30.53 1rgw h HIS 62 CO 0.75 -0.29 -0.05 1.25 -1.30 0.00 0.00 177.93 178.29 1rgw h LEU 63 N -0.02 -0.12 -0.24 0.26 5.85 -1.96 -1.96 115.31 117.12 1rgw h LEU 63 Ca 0.30 0.01 -0.00 0.00 0.84 0.00 0.00 57.88 59.02 1rgw h LEU 63 Cb 0.48 0.04 -0.01 0.00 0.37 0.00 0.00 40.66 41.53 1rgw h LEU 63 CO -0.66 -0.08 0.13 -0.08 -0.34 0.00 0.00 178.44 177.41 1rgw h GLU 64 N -0.13 0.34 -0.71 1.25 4.81 -1.87 -1.59 114.58 116.67 1rgw h GLU 64 Ca -0.01 -0.04 -0.02 0.00 -0.13 0.00 0.00 59.36 59.16 1rgw h GLU 64 Cb 0.11 -0.07 -0.03 0.00 0.63 0.00 0.00 28.75 29.39 1rgw h GLU 64 CO 0.01 0.30 0.35 0.00 -0.73 0.00 0.00 179.01 178.95 1rgw h ALA 65 N 1.01 0.92 -0.41 2.92 0.00 -1.08 0.20 119.26 122.82 1rgw h ALA 65 Ca 0.08 -0.14 0.08 0.00 0.00 0.00 0.00 54.91 54.94 1rgw h ALA 65 Cb 0.07 -0.28 -0.08 0.00 0.00 0.00 0.00 17.79 17.49 1rgw h ALA 65 CO -0.01 0.47 -0.12 0.37 0.00 0.00 0.00 179.25 179.96 1rgw h GLN 66 N 0.99 -0.02 -0.20 0.00 5.75 -1.29 -0.41 115.11 119.93 1rgw h GLN 66 Ca 0.25 0.00 -0.08 0.00 -0.15 0.00 0.00 58.65 58.66 1rgw h GLN 66 Cb 0.10 0.01 -0.01 0.00 1.07 0.00 0.00 27.48 28.65 1rgw h GLN 66 CO -0.03 -0.02 -0.24 -0.91 -2.65 0.00 0.00 178.83 174.98 1rgw h ASN 67 N -0.02 0.36 0.04 -0.69 2.35 -0.63 -1.70 115.58 115.28 1rgw h ASN 67 Ca 0.20 -0.11 -0.00 0.00 -0.55 0.00 0.00 56.30 55.84 1rgw h ASN 67 Cb 0.33 -0.10 0.00 0.00 0.05 0.00 0.00 38.32 38.60 1rgw h ASN 67 CO -0.44 0.60 -0.02 0.11 -1.65 0.00 0.00 177.43 176.04 1rgw h LYS 68 N 0.32 -0.05 -0.43 0.81 1.57 -0.24 -2.93 116.57 115.62 1rgw h LYS 68 Ca 0.05 0.00 0.05 0.00 -1.87 0.00 0.00 60.65 58.89 1rgw h LYS 68 Cb 0.60 0.01 -0.08 0.00 0.08 0.00 0.00 32.23 32.84 1rgw h LYS 68 CO 0.04 0.57 -0.54 0.82 -0.57 0.00 0.00 179.45 179.77 1rgw h ILE 69 N -0.72 0.01 0.00 1.86 2.04 -1.13 -2.88 117.51 116.69 1rgw h ILE 69 Ca -0.00 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.86 1rgw h ILE 69 Cb 0.63 0.01 0.00 0.00 -0.74 0.00 0.00 36.82 36.73 1rgw h ILE 69 CO 0.01 0.00 0.00 0.11 0.00 0.00 0.00 178.15 178.27 1rgw h LYS 70 N -0.38 0.00 0.00 2.37 6.56 -1.39 -2.80 116.57 120.93 1rgw h LYS 70 Ca 0.09 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.68 1rgw h LYS 70 Cb 0.59 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.25 1rgw h LYS 70 CO -0.61 0.00 -0.95 0.45 -2.06 0.00 0.00 179.45 176.28 1rgw n SER 71 N -2.70 0.65 -4.60 0.86 2.88 -1.10 -4.45 113.62 105.16 1rgw n SER 71 Ca 0.00 -0.35 -0.43 0.00 -1.33 0.00 0.00 58.87 56.77 1rgw n SER 71 Cb 0.21 0.76 -0.03 0.00 -0.75 0.00 0.00 64.21 64.40 1rgw n SER 71 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1rgw s ALA 72 N -3.14 2.90 0.00 -1.46 0.00 -1.06 -4.99 121.76 114.02 1rgw s ALA 72 Ca 0.05 0.19 0.00 0.00 0.00 0.00 0.00 51.96 52.20 1rgw s ALA 72 Cb 0.15 -4.00 0.00 0.00 0.00 0.00 0.00 23.12 19.27 1rgw s ALA 72 CO 0.80 -2.58 0.00 0.45 0.00 0.00 0.00 175.76 174.43 1rgw n SER 73 N 10.00 0.00 -0.08 0.00 2.88 -1.26 -4.39 113.62 120.77 1rgw n SER 73 Ca 0.22 0.00 -0.08 0.00 -1.33 0.00 0.00 58.87 57.68 1rgw n SER 73 Cb 0.47 0.00 -0.13 0.00 -0.75 0.00 0.00 64.21 63.79 1rgw n SER 73 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1rgw n TYR 74 N 5.08 0.00 -4.95 0.66 0.18 -1.26 -4.93 117.16 111.94 1rgw n TYR 74 Ca 0.00 0.00 -0.30 0.00 1.88 0.00 0.00 57.90 59.48 1rgw n TYR 74 Cb 0.00 -0.82 -0.15 0.00 -0.38 0.00 0.00 39.34 37.99 1rgw n TYR 74 CO 0.00 0.00 0.00 0.54 -2.08 0.00 0.00 176.86 175.32 1rgw s ASN 75 N -5.04 3.15 -0.19 9.48 6.03 -1.26 -1.75 114.94 125.35 1rgw s ASN 75 Ca -0.08 -0.58 0.01 0.00 -1.03 0.00 0.00 52.86 51.18 1rgw s ASN 75 Cb 0.05 -0.29 0.04 0.00 -3.03 0.00 0.00 41.25 38.02 1rgw s ASN 75 CO 0.70 0.26 -0.12 -0.22 -2.03 0.00 0.00 177.10 175.70 1rgw s LEU 76 N -1.17 2.23 -0.28 3.54 2.96 0.23 -4.92 118.68 121.26 1rgw s LEU 76 Ca 0.12 -0.83 -0.02 0.00 -0.22 0.00 0.00 54.13 53.18 1rgw s LEU 76 Cb -0.10 -1.26 0.04 0.00 0.50 0.00 0.00 46.19 45.37 1rgw s LEU 76 CO 0.02 -0.12 -0.02 -0.55 -1.32 0.00 0.00 176.35 174.35 1rgw s SER 77 N 1.39 4.67 0.17 3.68 0.15 -1.26 -0.26 113.70 122.24 1rgw s SER 77 Ca -0.00 -1.10 0.08 0.00 0.70 0.00 0.00 55.95 55.63 1rgw s SER 77 Cb -0.16 -1.70 -0.04 0.00 -1.71 0.00 0.00 66.02 62.42 1rgw s SER 77 CO -0.09 -0.21 -0.07 -0.76 1.20 0.00 0.00 173.24 173.31 1rgw s LEU 78 N 1.29 3.06 -0.15 3.45 2.01 -0.51 -0.59 118.68 127.23 1rgw s LEU 78 Ca -0.03 -0.52 -0.01 0.00 0.01 0.00 0.00 54.13 53.58 1rgw s LEU 78 Cb -0.18 -1.74 0.04 0.00 0.01 0.00 0.00 46.19 44.32 1rgw s LEU 78 CO -0.02 0.11 -0.03 -0.89 1.01 0.00 0.00 176.35 176.53 1rgw s THR 79 N -1.67 0.83 0.21 5.49 2.01 -0.47 -1.42 115.64 120.63 1rgw s THR 79 Ca 0.25 -0.43 0.02 0.00 0.31 0.00 0.00 61.69 61.83 1rgw s THR 79 Cb -0.09 -1.06 -0.05 0.00 0.01 0.00 0.00 72.50 71.31 1rgw s THR 79 CO 0.16 0.10 0.03 -1.48 -0.69 0.00 0.00 174.62 172.75 1rgw s LEU 80 N 1.75 1.96 0.81 4.42 2.34 -0.82 0.38 118.68 129.52 1rgw s LEU 80 Ca 0.02 -1.25 -0.12 0.00 0.06 0.00 0.00 54.13 52.84 1rgw s LEU 80 Cb -0.15 -0.05 0.08 0.00 -0.56 0.00 0.00 46.19 45.51 1rgw s LEU 80 CO -0.07 -0.62 1.11 -1.10 -1.06 0.00 0.00 176.35 174.61 1rgw s GLN 81 N -3.95 1.98 -0.74 1.48 -0.21 0.61 -0.61 119.66 118.22 1rgw s GLN 81 Ca 0.29 0.54 -0.04 0.00 0.02 0.00 0.00 55.36 56.17 1rgw s GLN 81 Cb 0.07 -1.91 0.12 0.00 1.00 0.00 0.00 33.01 32.28 1rgw s GLN 81 CO 0.08 -1.67 2.55 1.63 -2.12 0.00 0.00 175.29 175.76 1rgw n LYS 82 N -3.45 3.14 -0.00 2.91 4.76 -0.41 -4.66 118.16 120.45 1rgw n LYS 82 Ca 0.07 -2.86 0.00 0.00 -2.87 0.00 0.00 58.31 52.65 1rgw n LYS 82 Cb 0.57 -2.29 -0.00 0.00 -1.84 0.00 0.00 35.03 31.47 1rgw n LYS 82 CO 0.00 0.00 0.00 0.45 -1.37 0.00 0.00 177.40 176.48 1rgw n SER 83 N 0.89 -4.98 -4.20 4.39 2.88 -1.26 -4.75 113.62 106.59 1rgw n SER 83 Ca 0.53 0.00 -0.30 0.00 -1.33 0.00 0.00 58.87 57.77 1rgw n SER 83 Cb 0.43 -0.01 -0.17 0.00 -0.75 0.00 0.00 64.21 63.72 1rgw n SER 83 CO 0.00 0.00 0.00 -0.75 -1.23 0.00 0.00 175.04 173.06 1rgw s LYS 84 N -0.00 2.56 0.00 -1.46 2.20 -1.26 -5.07 119.74 116.70 1rgw s LYS 84 Ca 0.00 -0.80 0.00 0.00 -0.36 0.00 0.00 55.97 54.81 1rgw s LYS 84 Cb 0.00 -2.05 0.00 0.00 -1.51 0.00 0.00 37.83 34.27 1rgw s LYS 84 CO 0.00 0.23 0.13 0.54 -0.36 0.00 0.00 175.35 175.89