#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 3.85 0.15 3.04 0.00 -1.26 -0.84 121.76 126.70 1rgw s ALA 2 Ca 0.00 -1.71 0.07 0.00 0.00 0.00 0.00 51.96 50.32 1rgw s ALA 2 Cb 0.00 -1.11 -0.04 0.00 0.00 0.00 0.00 23.12 21.97 1rgw s ALA 2 CO 0.00 -0.03 -0.16 1.52 0.00 0.00 0.00 175.76 177.09 1rgw s TYR 3 N -2.35 1.60 -0.09 0.00 1.13 -0.68 -4.86 117.35 112.11 1rgw s TYR 3 Ca 0.42 -0.53 -0.00 0.00 -1.41 0.00 0.00 57.07 55.55 1rgw s TYR 3 Cb -0.05 -0.81 0.02 0.00 -1.10 0.00 0.00 41.96 40.02 1rgw s TYR 3 CO 0.26 0.24 -0.05 0.45 -2.51 0.00 0.00 175.55 173.94 1rgw s SER 4 N -2.65 1.81 -0.03 -0.18 0.15 -1.26 -2.78 113.70 108.76 1rgw s SER 4 Ca 0.13 -0.22 0.03 0.00 0.70 0.00 0.00 55.95 56.60 1rgw s SER 4 Cb -0.05 -0.68 0.00 0.00 -1.71 0.00 0.00 66.02 63.59 1rgw s SER 4 CO 0.05 -0.12 -0.12 0.54 1.20 0.00 0.00 173.24 174.79 1rgw s VAL 5 N 1.58 1.03 -0.20 4.45 0.11 -0.59 -5.00 120.40 121.78 1rgw s VAL 5 Ca 0.01 -0.50 -0.21 0.00 -2.93 0.00 0.00 61.98 58.35 1rgw s VAL 5 Cb -0.13 -0.91 -0.02 0.00 -1.53 0.00 0.00 36.38 33.79 1rgw s VAL 5 CO -0.05 0.31 0.66 0.42 -3.33 0.00 0.00 175.10 173.11 1rgw s THR 6 N 0.16 4.99 -0.13 5.04 -4.23 -1.26 -1.39 115.64 118.82 1rgw s THR 6 Ca -0.04 1.24 -0.04 0.00 -1.18 0.00 0.00 61.69 61.67 1rgw s THR 6 Cb -0.10 -3.97 -0.03 0.00 1.34 0.00 0.00 72.50 69.74 1rgw s THR 6 CO 0.01 0.08 -0.01 -0.22 -0.54 0.00 0.00 174.62 173.95 1rgw s LEU 7 N 2.04 3.46 0.19 4.79 2.96 -0.12 -4.87 118.68 127.14 1rgw s LEU 7 Ca 0.30 0.00 0.09 0.00 -0.22 0.00 0.00 54.13 54.30 1rgw s LEU 7 Cb -0.16 -1.82 -0.04 0.00 0.50 0.00 0.00 46.19 44.66 1rgw s LEU 7 CO 0.10 0.24 -0.18 0.28 -1.32 0.00 0.00 176.35 175.47 1rgw s THR 8 N -0.08 1.96 0.00 3.68 -1.32 -1.26 -1.11 115.64 117.51 1rgw s THR 8 Ca 0.03 -2.07 0.00 0.00 -1.21 0.00 0.00 61.69 58.44 1rgw s THR 8 Cb -0.13 -1.99 0.00 0.00 -1.51 0.00 0.00 72.50 68.88 1rgw s THR 8 CO 0.02 -0.37 0.00 0.61 -2.21 0.00 0.00 174.62 172.67 1rgw n GLY 9 N 0.00 1.03 0.18 6.08 0.00 -1.24 -5.04 105.19 106.21 1rgw n GLY 9 Ca -0.11 -0.82 -0.12 0.00 0.00 0.00 0.00 46.02 44.97 1rgw n GLY 9 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 1rgw h PRO 10 N 0.00 -0.35 -6.35 1.61 0.11 -2.02 -3.47 132.00 121.53 1rgw h PRO 10 Ca 0.00 0.02 -0.45 0.00 0.11 0.00 0.00 66.00 65.69 1rgw h PRO 10 Cb 0.00 0.08 0.01 0.00 0.11 0.00 0.00 31.00 31.19 1rgw h PRO 10 CO 0.00 0.01 -0.32 0.20 -0.21 0.00 0.00 178.00 177.67 1rgw s GLY 11 N -2.92 1.50 0.76 -0.55 0.00 -1.26 -5.09 107.32 99.76 1rgw s GLY 11 Ca -0.13 -1.34 -0.11 0.00 0.00 0.00 0.00 44.72 43.14 1rgw s GLY 11 CO 0.51 -1.26 1.09 2.56 0.00 0.00 0.00 173.10 175.99 1rgw s PRO 12 N -4.19 2.43 -0.12 2.90 0.04 -1.26 -4.85 135.00 129.96 1rgw s PRO 12 Ca 0.43 0.68 -0.25 0.00 0.04 0.00 0.00 61.00 61.90 1rgw s PRO 12 Cb -0.09 -1.95 -0.02 0.00 0.04 0.00 0.00 34.50 32.47 1rgw s PRO 12 CO 0.32 -1.39 0.80 -1.58 0.04 0.00 0.00 177.00 175.18 1rgw s TRP 13 N -3.17 3.50 -0.88 0.56 0.23 -1.26 -4.53 118.94 113.39 1rgw s TRP 13 Ca 0.60 1.29 -0.13 0.00 -2.03 0.00 0.00 56.10 55.82 1rgw s TRP 13 Cb -0.14 -2.95 0.23 0.00 0.03 0.00 0.00 33.47 30.65 1rgw s TRP 13 CO 0.54 -0.11 0.84 0.20 0.96 0.00 0.00 176.95 179.38 1rgw s GLY 14 N 1.03 2.78 0.12 0.98 0.00 -1.26 -4.97 107.32 106.00 1rgw s GLY 14 Ca 0.39 -3.43 0.06 0.00 0.00 0.00 0.00 44.72 41.74 1rgw s GLY 14 CO 0.16 1.27 -0.14 -0.11 0.00 0.00 0.00 173.10 174.29 1rgw s PHE 15 N -0.12 1.38 -0.28 1.90 -0.71 -1.26 0.02 117.98 118.90 1rgw s PHE 15 Ca 0.20 -0.57 -0.06 0.00 -1.04 0.00 0.00 56.93 55.46 1rgw s PHE 15 Cb -0.10 -0.72 0.00 0.00 -1.21 0.00 0.00 43.02 41.00 1rgw s PHE 15 CO -0.09 0.14 0.07 0.50 -1.34 0.00 0.00 175.22 174.49 1rgw s ARG 16 N -2.76 3.15 -0.35 1.99 6.06 0.00 -4.93 118.95 122.11 1rgw s ARG 16 Ca 0.09 -0.81 -0.17 0.00 -2.50 0.00 0.00 55.73 52.35 1rgw s ARG 16 Cb -0.04 -3.33 -0.01 0.00 0.06 0.00 0.00 34.95 31.63 1rgw s ARG 16 CO 0.03 -0.40 0.44 -0.51 -2.50 0.00 0.00 175.30 172.36 1rgw s LEU 17 N 1.50 4.39 -0.16 -0.88 1.02 -1.26 -1.09 118.68 122.21 1rgw s LEU 17 Ca 0.03 -0.12 -0.01 0.00 0.02 0.00 0.00 54.13 54.05 1rgw s LEU 17 Cb -0.17 -2.47 0.04 0.00 0.02 0.00 0.00 46.19 43.61 1rgw s LEU 17 CO 0.02 -0.41 -0.05 -1.10 0.02 0.00 0.00 176.35 174.82 1rgw s GLN 18 N 2.21 1.40 0.00 1.70 -0.21 -1.17 -4.95 119.66 118.65 1rgw s GLN 18 Ca 0.15 -0.46 0.00 0.00 0.02 0.00 0.00 55.36 55.07 1rgw s GLN 18 Cb -0.16 -1.93 0.00 0.00 1.00 0.00 0.00 33.01 31.92 1rgw s GLN 18 CO 0.12 -0.41 0.00 0.41 -2.12 0.00 0.00 175.29 173.29 1rgw n GLY 19 N 4.90 -2.25 1.89 3.09 0.00 -1.26 -4.07 105.19 107.48 1rgw n GLY 19 Ca -0.12 -1.09 -0.04 0.00 0.00 0.00 0.00 46.02 44.77 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 0.07 1.39 0.28 -0.02 0.00 -1.23 -1.79 105.19 103.89 1rgw n GLY 20 Ca 0.00 -1.12 0.11 0.00 0.00 0.00 0.00 46.02 45.01 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 0.00 0.00 1.61 1.63 -1.76 -2.27 116.57 115.78 1rgw h LYS 21 Ca -0.16 0.00 -0.04 0.00 -0.85 0.00 0.00 60.65 59.59 1rgw h LYS 21 Cb 0.61 0.00 -0.01 0.00 -0.60 0.00 0.00 32.23 32.24 1rgw h LYS 21 CO 0.21 0.00 -0.21 0.38 -3.45 0.00 0.00 179.45 176.38 1rgw h ASP 22 N 0.00 0.00 -0.69 4.20 2.03 -1.90 -1.60 116.42 118.46 1rgw h ASP 22 Ca 0.02 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.32 1rgw h ASP 22 Cb 0.08 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.58 1rgw h ASP 22 CO -0.00 0.21 0.00 0.49 -1.03 0.00 0.00 179.24 178.91 1rgw n PHE 23 N -3.58 1.27 -2.49 4.15 3.01 -0.89 -4.94 117.46 113.99 1rgw n PHE 23 Ca -0.01 -0.56 -0.17 0.00 1.01 0.00 0.00 57.45 57.72 1rgw n PHE 23 Cb 0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 39.48 39.69 1rgw n PHE 23 CO 0.00 0.00 0.00 0.09 1.01 0.00 0.00 176.76 177.86 1rgw n ASN 24 N 1.38 -4.92 -4.98 4.37 3.02 -0.60 -4.97 115.26 108.56 1rgw n ASN 24 Ca 0.25 -0.09 -0.20 0.00 -0.03 0.00 0.00 54.58 54.52 1rgw n ASN 24 Cb 0.77 -3.94 0.01 0.00 -0.61 0.00 0.00 39.78 36.02 1rgw n ASN 24 CO 0.00 0.00 0.00 -0.04 -2.62 0.00 0.00 177.26 174.60 1rgw s MET 25 N -5.02 2.88 0.81 3.52 -1.94 -1.02 -4.99 119.30 113.54 1rgw s MET 25 Ca 0.08 -0.91 -0.11 0.00 -1.71 0.00 0.00 55.69 53.05 1rgw s MET 25 Cb -0.04 -2.66 0.08 0.00 2.01 0.00 0.00 34.83 34.22 1rgw s MET 25 CO 0.10 -0.30 1.10 -1.25 -0.01 0.00 0.00 175.02 174.66 1rgw s PRO 26 N -4.45 1.95 -0.55 2.03 0.05 -1.26 -3.59 135.00 129.17 1rgw s PRO 26 Ca 0.52 1.19 -0.27 0.00 0.05 0.00 0.00 61.00 62.48 1rgw s PRO 26 Cb -0.10 -1.86 -0.00 0.00 0.05 0.00 0.00 34.50 32.59 1rgw s PRO 26 CO 0.35 -1.86 1.59 -1.17 0.05 0.00 0.00 177.00 175.96 1rgw s LEU 27 N -6.06 3.37 0.21 -3.56 0.20 -1.26 -3.53 118.68 108.05 1rgw s LEU 27 Ca 0.62 0.41 0.10 0.00 0.69 0.00 0.00 54.13 55.95 1rgw s LEU 27 Cb -0.18 -2.94 -0.04 0.00 -0.43 0.00 0.00 46.19 42.60 1rgw s LEU 27 CO 0.56 -1.91 -0.12 0.42 -0.29 0.00 0.00 176.35 175.01 1rgw s THR 28 N 7.04 2.98 0.10 3.68 -4.23 -0.74 -0.46 115.64 124.02 1rgw s THR 28 Ca 0.60 -1.88 0.10 0.00 -1.18 0.00 0.00 61.69 59.33 1rgw s THR 28 Cb -0.13 -2.50 -0.04 0.00 1.34 0.00 0.00 72.50 71.17 1rgw s THR 28 CO 0.24 -0.20 -0.25 -0.63 -0.54 0.00 0.00 174.62 173.24 1rgw s ILE 29 N -1.92 2.10 0.00 2.99 1.01 -1.02 -3.01 121.20 121.35 1rgw s ILE 29 Ca 0.26 -1.61 0.00 0.00 0.00 0.00 0.00 60.65 59.30 1rgw s ILE 29 Cb -0.08 -1.85 0.00 0.00 0.01 0.00 0.00 42.46 40.54 1rgw s ILE 29 CO 0.15 0.13 0.00 -0.24 0.00 0.00 0.00 174.94 174.98 1rgw n SER 30 N 1.18 0.00 -4.25 3.58 2.88 -0.25 -3.49 113.62 113.27 1rgw n SER 30 Ca -0.18 0.00 -0.18 0.00 -1.33 0.00 0.00 58.87 57.18 1rgw n SER 30 Cb 0.53 0.00 -0.11 0.00 -0.75 0.00 0.00 64.21 63.88 1rgw n SER 30 CO 0.00 0.00 0.00 -0.60 -1.23 0.00 0.00 175.04 173.21 1rgw s ARG 31 N 0.00 1.04 0.28 -1.46 3.52 -1.25 -4.38 118.95 116.70 1rgw s ARG 31 Ca 0.00 -1.26 -0.19 0.00 -0.13 0.00 0.00 55.73 54.15 1rgw s ARG 31 Cb 0.00 -0.93 -0.09 0.00 -1.56 0.00 0.00 34.95 32.37 1rgw s ARG 31 CO 0.00 0.18 0.77 0.42 -0.81 0.00 0.00 175.30 175.86 1rgw s ILE 32 N -2.16 4.54 -0.12 4.11 1.09 -1.26 -0.82 121.20 126.58 1rgw s ILE 32 Ca 0.10 1.28 -0.27 0.00 -1.10 0.00 0.00 60.65 60.65 1rgw s ILE 32 Cb -0.05 -3.79 -0.02 0.00 -1.06 0.00 0.00 42.46 37.55 1rgw s ILE 32 CO 0.03 0.05 0.89 -0.89 -0.10 0.00 0.00 174.94 174.92 1rgw s THR 33 N -1.71 4.86 0.81 2.92 2.01 0.10 -4.95 115.64 119.68 1rgw s THR 33 Ca 0.48 1.79 -0.11 0.00 0.31 0.00 0.00 61.69 64.17 1rgw s THR 33 Cb -0.15 -4.20 0.08 0.00 0.01 0.00 0.00 72.50 68.24 1rgw s THR 33 CO 0.20 0.06 1.09 -2.16 -0.69 0.00 0.00 174.62 173.11 1rgw s PRO 34 N 1.85 1.98 0.00 4.92 0.04 -1.26 -3.56 135.00 138.97 1rgw s PRO 34 Ca 0.43 1.02 0.00 0.00 0.04 0.00 0.00 61.00 62.49 1rgw s PRO 34 Cb -0.18 -1.88 0.00 0.00 0.04 0.00 0.00 34.50 32.49 1rgw s PRO 34 CO 0.16 -1.80 0.00 0.41 0.04 0.00 0.00 177.00 175.82 1rgw n GLY 35 N -1.27 2.85 3.96 0.56 0.00 -1.26 -5.00 105.19 105.02 1rgw n GLY 35 Ca 0.08 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.84 1rgw n GLY 35 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1rgw s SER 36 N -2.46 4.07 0.55 1.61 1.04 -1.23 -4.87 113.70 112.41 1rgw s SER 36 Ca 0.00 0.03 0.22 0.00 0.48 0.00 0.00 55.95 56.67 1rgw s SER 36 Cb 0.00 -0.37 1.49 0.00 0.10 0.00 0.00 66.02 67.24 1rgw s SER 36 CO 0.00 -2.07 2.19 0.11 0.98 0.00 0.00 173.24 174.45 1rgw h LYS 37 N -0.89 0.00 0.00 4.02 1.79 -1.89 -0.67 116.57 118.94 1rgw h LYS 37 Ca -0.41 0.00 -0.05 0.00 -2.18 0.00 0.00 60.65 58.01 1rgw h LYS 37 Cb 1.27 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 31.91 1rgw h LYS 37 CO 0.44 0.01 -0.23 0.00 -1.08 0.00 0.00 179.45 178.59 1rgw h ALA 38 N 1.99 1.34 0.07 3.86 0.00 -1.87 -3.05 119.26 121.60 1rgw h ALA 38 Ca -0.00 -0.21 -0.30 0.00 0.00 0.00 0.00 54.91 54.40 1rgw h ALA 38 Cb 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.74 1rgw h ALA 38 CO 0.00 0.29 -1.63 0.00 0.00 0.00 0.00 179.25 177.90 1rgw h ALA 39 N 1.77 0.34 -0.30 0.00 0.00 -1.53 -3.41 119.26 116.12 1rgw h ALA 39 Ca -0.00 -1.29 0.06 0.00 0.00 0.00 0.00 54.91 53.68 1rgw h ALA 39 Cb 0.50 0.71 -0.06 0.00 0.00 0.00 0.00 17.79 18.94 1rgw h ALA 39 CO 0.03 1.01 -0.07 1.96 0.00 0.00 0.00 179.25 182.18 1rgw h GLN 40 N -0.43 0.00 0.00 0.00 1.08 -1.13 -3.46 115.11 111.18 1rgw h GLN 40 Ca -0.38 -0.00 0.00 0.00 -1.45 0.00 0.00 58.65 56.82 1rgw h GLN 40 Cb 1.70 -0.00 0.00 0.00 -0.05 0.00 0.00 27.48 29.13 1rgw h GLN 40 CO -0.05 0.00 0.00 0.45 -0.95 0.00 0.00 178.83 178.29 1rgw n SER 41 N -5.25 0.00 -0.02 1.46 2.88 -1.16 -4.93 113.62 106.60 1rgw n SER 41 Ca -0.00 0.00 0.14 0.00 -1.33 0.00 0.00 58.87 57.68 1rgw n SER 41 Cb 0.17 0.00 0.67 0.00 -0.75 0.00 0.00 64.21 64.30 1rgw n SER 41 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1rgw n GLN 42 N 0.00 0.33 -2.28 -1.46 6.02 -1.26 -4.88 117.38 113.85 1rgw n GLN 42 Ca 0.00 -0.04 -0.42 0.00 -0.01 0.00 0.00 57.00 56.53 1rgw n GLN 42 Cb 0.00 -1.50 -0.03 0.00 1.02 0.00 0.00 30.24 29.73 1rgw n GLN 42 CO 0.00 0.00 0.00 -1.17 -1.01 0.00 0.00 177.06 174.88 1rgw s LEU 43 N -2.69 4.31 -0.45 1.08 2.96 -1.26 -4.96 118.68 117.66 1rgw s LEU 43 Ca 0.24 2.04 0.06 0.00 -0.22 0.00 0.00 54.13 56.25 1rgw s LEU 43 Cb 0.20 -3.56 0.22 0.00 0.50 0.00 0.00 46.19 43.55 1rgw s LEU 43 CO 0.49 -0.68 0.49 -1.54 -1.32 0.00 0.00 176.35 173.79 1rgw n SER 44 N 5.32 0.65 -4.47 3.68 3.41 -1.26 -4.62 113.62 116.34 1rgw n SER 44 Ca 0.13 -2.73 -0.49 0.00 -0.26 0.00 0.00 58.87 55.51 1rgw n SER 44 Cb 0.44 -0.63 -0.06 0.00 -0.26 0.00 0.00 64.21 63.70 1rgw n SER 44 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1rgw n GLN 45 N 1.81 1.20 0.00 4.33 6.02 -1.26 -4.62 117.38 124.85 1rgw n GLN 45 Ca 0.25 0.32 0.00 0.00 -0.01 0.00 0.00 57.00 57.56 1rgw n GLN 45 Cb 0.49 -2.58 0.00 0.00 1.02 0.00 0.00 30.24 29.17 1rgw n GLN 45 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1rgw n GLY 46 N 6.44 0.00 0.00 1.08 0.00 -1.26 -4.44 105.19 107.01 1rgw n GLY 46 Ca 0.40 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.42 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 -4.58 1.61 -0.08 -1.23 -4.78 116.55 107.49 1rgw n ASP 47 Ca 0.00 -0.35 -0.43 0.00 -1.51 0.00 0.00 54.79 52.50 1rgw n ASP 47 Cb 0.00 0.00 -0.05 0.00 2.34 0.00 0.00 41.12 43.41 1rgw n ASP 47 CO 0.00 0.00 0.00 -0.76 0.12 0.00 0.00 177.20 176.56 1rgw s LEU 48 N 0.00 4.10 -0.26 -2.67 2.01 -1.26 -2.42 118.68 118.18 1rgw s LEU 48 Ca 0.00 0.29 -0.24 0.00 0.01 0.00 0.00 54.13 54.19 1rgw s LEU 48 Cb 0.00 -3.09 -0.01 0.00 0.01 0.00 0.00 46.19 43.10 1rgw s LEU 48 CO 0.00 -0.84 0.79 -0.69 1.01 0.00 0.00 176.35 176.62 1rgw s VAL 49 N 3.31 4.85 -0.06 -1.59 1.01 0.40 -1.02 120.40 127.29 1rgw s VAL 49 Ca 0.33 1.39 -0.04 0.00 0.00 0.00 0.00 61.98 63.67 1rgw s VAL 49 Cb -0.12 -4.10 -0.01 0.00 0.00 0.00 0.00 36.38 32.15 1rgw s VAL 49 CO 0.20 -0.11 -0.08 0.52 0.00 0.00 0.00 175.10 175.63 1rgw n VAL 50 N 5.33 0.64 -4.76 2.92 0.31 0.10 -4.57 118.33 118.31 1rgw n VAL 50 Ca 0.04 0.37 -0.28 0.00 -0.01 0.00 0.00 64.34 64.46 1rgw n VAL 50 Cb 0.48 -1.90 -0.14 0.00 -0.91 0.00 0.00 33.84 31.36 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 -2.88 2.10 -0.13 3.52 0.00 -0.70 -1.00 121.76 122.67 1rgw s ALA 51 Ca -0.07 -1.22 0.00 0.00 0.00 0.00 0.00 51.96 50.67 1rgw s ALA 51 Cb 0.01 -0.42 0.02 0.00 0.00 0.00 0.00 23.12 22.73 1rgw s ALA 51 CO 0.10 0.49 -0.12 0.42 0.00 0.00 0.00 175.76 176.64 1rgw s ILE 52 N -0.84 1.40 -2.08 0.00 1.01 0.47 -1.46 121.20 119.71 1rgw s ILE 52 Ca 0.10 -0.53 0.00 0.00 0.00 0.00 0.00 60.65 60.22 1rgw s ILE 52 Cb -0.10 -1.34 0.00 0.00 0.01 0.00 0.00 42.46 41.04 1rgw s ILE 52 CO 0.02 0.43 0.00 0.47 0.00 0.00 0.00 174.94 175.86 1rgw n ASP 53 N 4.76 -5.43 0.00 3.58 8.00 0.13 -1.05 116.55 126.55 1rgw n ASP 53 Ca -0.16 0.48 0.00 0.00 0.71 0.00 0.00 54.79 55.83 1rgw n ASP 53 Cb 0.50 -4.72 0.00 0.00 -0.02 0.00 0.00 41.12 36.88 1rgw n ASP 53 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1rgw n GLY 54 N -0.32 0.74 3.34 0.44 0.00 -1.26 -4.99 105.19 103.15 1rgw n GLY 54 Ca -0.20 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.50 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 -2.16 2.64 0.49 1.61 1.01 -0.22 -5.06 120.40 118.72 1rgw s VAL 55 Ca 0.00 -0.84 -0.21 0.00 0.00 0.00 0.00 61.98 60.93 1rgw s VAL 55 Cb 0.00 -2.05 -0.07 0.00 0.00 0.00 0.00 36.38 34.27 1rgw s VAL 55 CO 0.00 0.56 1.14 0.20 0.00 0.00 0.00 175.10 177.00 1rgw s ASN 56 N -0.02 6.01 0.00 3.32 -0.87 -1.26 -0.39 114.94 121.72 1rgw s ASN 56 Ca -0.06 2.23 0.05 0.00 -1.57 0.00 0.00 52.86 53.51 1rgw s ASN 56 Cb -0.15 -2.59 0.26 0.00 -0.02 0.00 0.00 41.25 38.75 1rgw s ASN 56 CO 0.05 -1.03 1.17 0.35 -2.57 0.00 0.00 177.10 175.07 1rgw n THR 57 N -0.83 0.02 -0.29 1.60 -2.24 -0.17 -3.91 114.28 108.46 1rgw n THR 57 Ca 0.09 -0.02 0.29 0.00 -2.27 0.00 0.00 64.05 62.14 1rgw n THR 57 Cb 0.49 -0.05 0.65 0.00 -2.10 0.00 0.00 70.33 69.33 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 0.10 0.17 -0.49 3.42 3.32 -1.92 -0.59 116.42 120.43 1rgw h ASP 58 Ca 0.00 0.03 -0.25 0.00 0.02 0.00 0.00 57.03 56.83 1rgw h ASP 58 Cb 0.02 0.00 -0.15 0.00 0.22 0.00 0.00 39.33 39.43 1rgw h ASP 58 CO 0.00 0.04 0.08 1.07 -1.72 0.00 0.00 179.24 178.70 1rgw n THR 59 N -4.36 2.69 -4.33 0.35 5.66 -1.25 -4.96 114.28 108.08 1rgw n THR 59 Ca 0.24 -2.54 -0.21 0.00 -3.05 0.00 0.00 64.05 58.49 1rgw n THR 59 Cb 1.04 -0.35 -0.16 0.00 -1.55 0.00 0.00 70.33 69.31 1rgw n THR 59 CO 0.00 0.00 0.00 -0.04 -3.05 0.00 0.00 175.07 171.98 1rgw s MET 60 N -3.25 1.01 0.70 1.09 -1.94 -0.23 -5.00 119.30 111.68 1rgw s MET 60 Ca 0.47 -0.24 0.01 0.00 -1.71 0.00 0.00 55.69 54.22 1rgw s MET 60 Cb 0.42 -0.94 0.12 0.00 2.01 0.00 0.00 34.83 36.45 1rgw s MET 60 CO 0.02 0.03 0.97 0.95 -0.01 0.00 0.00 175.02 176.98 1rgw s THR 61 N 0.52 2.13 0.15 2.05 -4.23 -1.26 -4.35 115.64 110.66 1rgw s THR 61 Ca -0.08 -0.65 -0.28 0.00 -1.18 0.00 0.00 61.69 59.51 1rgw s THR 61 Cb -0.12 -2.49 -0.01 0.00 1.34 0.00 0.00 72.50 71.22 1rgw s THR 61 CO 0.01 0.00 1.57 1.12 -0.54 0.00 0.00 174.62 176.78 1rgw h HIS 62 N -0.44 -1.31 -0.15 3.99 2.07 -1.91 -0.19 115.15 117.20 1rgw h HIS 62 Ca -0.35 0.07 0.05 0.00 -2.85 0.00 0.00 60.37 57.28 1rgw h HIS 62 Cb 1.27 0.63 -0.05 0.00 2.57 0.00 0.00 27.41 31.83 1rgw h HIS 62 CO -0.13 -0.45 -0.15 1.25 -3.07 0.00 0.00 177.93 175.38 1rgw h LEU 63 N -0.33 -0.49 -0.39 6.12 5.85 -1.98 -0.93 115.31 123.16 1rgw h LEU 63 Ca 0.13 0.09 -0.01 0.00 0.84 0.00 0.00 57.88 58.93 1rgw h LEU 63 Cb 0.59 0.24 -0.02 0.00 0.37 0.00 0.00 40.66 41.83 1rgw h LEU 63 CO -0.58 -0.20 0.20 -0.08 -0.34 0.00 0.00 178.44 177.44 1rgw h GLU 64 N -0.18 0.55 -0.43 1.25 4.81 -1.86 -0.43 114.58 118.29 1rgw h GLU 64 Ca 0.10 -0.07 -0.08 0.00 -0.13 0.00 0.00 59.36 59.18 1rgw h GLU 64 Cb 0.33 -0.10 -0.02 0.00 0.63 0.00 0.00 28.75 29.59 1rgw h GLU 64 CO -0.26 0.46 -0.06 0.00 -0.73 0.00 0.00 179.01 178.42 1rgw h ALA 65 N 1.06 1.10 -0.67 2.92 0.00 -0.98 0.11 119.26 122.81 1rgw h ALA 65 Ca 0.14 -0.28 0.05 0.00 0.00 0.00 0.00 54.91 54.81 1rgw h ALA 65 Cb 0.08 -0.18 -0.05 0.00 0.00 0.00 0.00 17.79 17.64 1rgw h ALA 65 CO -0.02 0.56 0.39 0.37 0.00 0.00 0.00 179.25 180.55 1rgw h GLN 66 N 0.67 0.71 -0.55 0.00 4.15 -0.95 0.27 115.11 119.43 1rgw h GLN 66 Ca 0.13 -0.04 -0.10 0.00 0.77 0.00 0.00 58.65 59.40 1rgw h GLN 66 Cb 0.50 -0.16 -0.02 0.00 0.21 0.00 0.00 27.48 28.01 1rgw h GLN 66 CO 0.03 0.47 -0.05 -0.91 -1.93 0.00 0.00 178.83 176.44 1rgw h ASN 67 N 0.73 0.99 -0.36 -0.69 2.35 -0.40 -1.43 115.58 116.78 1rgw h ASN 67 Ca 0.29 -0.33 0.03 0.00 -0.55 0.00 0.00 56.30 55.74 1rgw h ASN 67 Cb 0.12 -0.27 -0.03 0.00 0.05 0.00 0.00 38.32 38.19 1rgw h ASN 67 CO -0.15 1.08 0.17 0.11 -1.65 0.00 0.00 177.43 176.99 1rgw h LYS 68 N 0.88 0.34 -0.41 0.81 1.79 -0.60 -2.91 116.57 116.47 1rgw h LYS 68 Ca 0.15 -0.02 0.09 0.00 -2.18 0.00 0.00 60.65 58.68 1rgw h LYS 68 Cb 0.61 -0.08 -0.09 0.00 -1.58 0.00 0.00 32.23 31.09 1rgw h LYS 68 CO 0.04 0.22 -0.17 0.82 -1.08 0.00 0.00 179.45 179.28 1rgw h ILE 69 N 0.35 0.45 0.00 1.86 2.04 -0.72 -2.75 117.51 118.75 1rgw h ILE 69 Ca 0.15 0.00 0.00 0.00 1.00 0.00 0.00 64.86 66.01 1rgw h ILE 69 Cb 0.08 0.45 0.00 0.00 -0.74 0.00 0.00 36.82 36.61 1rgw h ILE 69 CO -0.12 0.00 0.00 0.29 0.00 0.00 0.00 178.15 178.32 1rgw n LYS 70 N -5.36 0.14 0.14 2.37 4.01 -0.56 -2.87 118.16 116.04 1rgw n LYS 70 Ca 0.03 0.18 0.12 0.00 -0.51 0.00 0.00 58.31 58.12 1rgw n LYS 70 Cb 0.27 -1.50 0.17 0.00 -0.51 0.00 0.00 35.03 33.46 1rgw n LYS 70 CO 0.00 0.00 0.00 1.03 -1.11 0.00 0.00 177.40 177.32 1rgw h SER 71 N 0.00 0.00 -2.84 4.39 0.87 -1.42 -3.47 113.55 111.09 1rgw h SER 71 Ca 0.00 -0.04 -0.60 0.00 -1.23 0.00 0.00 61.79 59.93 1rgw h SER 71 Cb 0.19 0.00 -0.04 0.00 -0.44 0.00 0.00 62.40 62.11 1rgw h SER 71 CO 0.00 0.02 -0.48 0.00 -0.53 0.00 0.00 176.83 175.84 1rgw s ALA 72 N -3.22 3.99 0.00 6.23 0.00 -1.14 -4.99 121.76 122.63 1rgw s ALA 72 Ca 0.06 -0.87 0.00 0.00 0.00 0.00 0.00 51.96 51.15 1rgw s ALA 72 Cb 0.09 -1.84 0.00 0.00 0.00 0.00 0.00 23.12 21.37 1rgw s ALA 72 CO 0.70 0.75 0.00 -1.13 0.00 0.00 0.00 175.76 176.08 1rgw n SER 73 N 0.08 0.00 -0.02 0.00 3.41 -1.26 -4.89 113.62 110.94 1rgw n SER 73 Ca -0.05 0.00 -0.12 0.00 -0.26 0.00 0.00 58.87 58.43 1rgw n SER 73 Cb 0.52 0.02 -0.08 0.00 -0.26 0.00 0.00 64.21 64.41 1rgw n SER 73 CO 0.00 0.00 0.00 1.88 -0.16 0.00 0.00 175.04 176.76 1rgw h TYR 74 N 0.00 0.10 -2.68 7.33 -1.99 -1.91 -3.29 116.97 114.53 1rgw h TYR 74 Ca 0.00 -0.02 -0.12 0.00 2.00 0.00 0.00 58.73 60.59 1rgw h TYR 74 Cb 0.00 -0.02 -0.26 0.00 2.00 0.00 0.00 36.73 38.45 1rgw h TYR 74 CO 0.00 0.42 -0.29 0.54 -0.00 0.00 0.00 178.16 178.83 1rgw s ASN 75 N -5.65 -0.49 -0.22 3.88 6.03 -1.26 -4.55 114.94 112.68 1rgw s ASN 75 Ca -0.15 0.86 -0.06 0.00 -1.03 0.00 0.00 52.86 52.49 1rgw s ASN 75 Cb 0.04 0.78 -0.02 0.00 -3.03 0.00 0.00 41.25 39.01 1rgw s ASN 75 CO 0.69 -0.18 0.01 -0.22 -2.03 0.00 0.00 177.10 175.37 1rgw s LEU 76 N 1.07 3.25 -0.48 3.54 2.96 -0.26 -4.89 118.68 123.87 1rgw s LEU 76 Ca -0.07 -0.24 -0.12 0.00 -0.22 0.00 0.00 54.13 53.48 1rgw s LEU 76 Cb -0.07 -1.84 0.10 0.00 0.50 0.00 0.00 46.19 44.88 1rgw s LEU 76 CO -0.09 0.01 0.37 -0.55 -1.32 0.00 0.00 176.35 174.78 1rgw s SER 77 N 1.30 5.90 -0.14 3.68 0.15 -1.26 -0.94 113.70 122.39 1rgw s SER 77 Ca 0.04 -1.66 -0.06 0.00 0.70 0.00 0.00 55.95 54.98 1rgw s SER 77 Cb -0.15 -2.09 -0.04 0.00 -1.71 0.00 0.00 66.02 62.03 1rgw s SER 77 CO 0.01 -0.69 0.06 -0.76 1.20 0.00 0.00 173.24 173.07 1rgw s LEU 78 N 1.50 3.87 -0.23 3.45 2.01 -0.49 -0.69 118.68 128.10 1rgw s LEU 78 Ca 0.04 0.18 -0.01 0.00 0.01 0.00 0.00 54.13 54.36 1rgw s LEU 78 Cb -0.26 -1.94 0.07 0.00 0.01 0.00 0.00 46.19 44.06 1rgw s LEU 78 CO 0.02 0.29 -0.00 -0.89 1.01 0.00 0.00 176.35 176.78 1rgw s THR 79 N -0.30 1.12 0.21 5.49 2.01 -0.54 -1.54 115.64 122.08 1rgw s THR 79 Ca 0.08 -1.03 0.03 0.00 0.31 0.00 0.00 61.69 61.09 1rgw s THR 79 Cb -0.12 -1.53 -0.05 0.00 0.01 0.00 0.00 72.50 70.81 1rgw s THR 79 CO 0.02 -0.21 -0.02 -1.48 -0.69 0.00 0.00 174.62 172.23 1rgw s LEU 80 N 1.57 2.24 0.89 4.42 2.34 -1.12 0.03 118.68 129.06 1rgw s LEU 80 Ca -0.02 -1.17 -0.12 0.00 0.06 0.00 0.00 54.13 52.88 1rgw s LEU 80 Cb -0.18 -0.25 0.13 0.00 -0.56 0.00 0.00 46.19 45.33 1rgw s LEU 80 CO -0.09 -0.49 1.13 -1.10 -1.06 0.00 0.00 176.35 174.74 1rgw s GLN 81 N -3.85 1.28 -0.13 1.48 -1.52 -0.19 -1.69 119.66 115.05 1rgw s GLN 81 Ca 0.26 0.37 -0.00 0.00 -1.95 0.00 0.00 55.36 54.03 1rgw s GLN 81 Cb 0.05 -1.85 -0.02 0.00 -0.22 0.00 0.00 33.01 30.98 1rgw s GLN 81 CO 0.06 -2.12 -0.12 0.15 -0.25 0.00 0.00 175.29 173.01 1rgw s LYS 82 N -5.24 3.39 -0.68 2.91 3.01 -0.02 -4.51 119.74 118.61 1rgw s LYS 82 Ca 0.63 -0.67 -0.27 0.00 -1.01 0.00 0.00 55.97 54.65 1rgw s LYS 82 Cb -0.15 -2.65 0.01 0.00 -1.01 0.00 0.00 37.83 34.03 1rgw s LYS 82 CO 0.54 0.23 1.51 -1.12 0.51 0.00 0.00 175.35 177.02 1rgw s SER 83 N 0.32 5.82 0.20 2.83 0.01 -1.26 -4.78 113.70 116.84 1rgw s SER 83 Ca -0.10 -0.08 -0.00 0.00 1.31 0.00 0.00 55.95 57.07 1rgw s SER 83 Cb -0.16 -2.55 -0.04 0.00 0.21 0.00 0.00 66.02 63.49 1rgw s SER 83 CO 0.05 -2.03 0.38 -0.54 0.41 0.00 0.00 173.24 171.51 1rgw s LYS 84 N 6.21 3.51 0.00 12.44 -0.14 -1.26 -5.20 119.74 135.29 1rgw s LYS 84 Ca 0.49 -0.38 0.00 0.00 -1.36 0.00 0.00 55.97 54.72 1rgw s LYS 84 Cb -0.10 -2.85 0.00 0.00 -1.68 0.00 0.00 37.83 33.20 1rgw s LYS 84 CO 0.18 0.41 0.10 -2.13 -0.76 0.00 0.00 175.35 173.16