#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 2.83 0.07 3.17 0.00 -1.26 -0.89 121.76 125.68 1rgw s ALA 2 Ca 0.00 -1.50 0.01 0.00 0.00 0.00 0.00 51.96 50.47 1rgw s ALA 2 Cb 0.00 0.62 -0.04 0.00 0.00 0.00 0.00 23.12 23.70 1rgw s ALA 2 CO 0.00 -0.28 -0.06 1.52 0.00 0.00 0.00 175.76 176.94 1rgw s TYR 3 N -3.20 0.72 -0.01 0.00 1.13 -0.62 -4.74 117.35 110.63 1rgw s TYR 3 Ca 0.27 -0.87 0.03 0.00 -1.41 0.00 0.00 57.07 55.09 1rgw s TYR 3 Cb 0.05 -0.45 -0.00 0.00 -1.10 0.00 0.00 41.96 40.46 1rgw s TYR 3 CO 0.14 -0.20 -0.09 -1.12 -2.51 0.00 0.00 175.55 171.77 1rgw s SER 4 N -2.70 1.07 -0.09 -0.18 0.01 -1.26 -2.54 113.70 108.02 1rgw s SER 4 Ca 0.06 -0.16 -0.04 0.00 1.31 0.00 0.00 55.95 57.12 1rgw s SER 4 Cb 0.03 -0.17 0.05 0.00 0.21 0.00 0.00 66.02 66.13 1rgw s SER 4 CO -0.05 0.09 0.18 0.54 0.41 0.00 0.00 173.24 174.41 1rgw s VAL 5 N -0.08 -0.21 -0.32 3.43 0.11 -0.96 -5.01 120.40 117.35 1rgw s VAL 5 Ca 0.01 0.28 -0.27 0.00 -2.93 0.00 0.00 61.98 59.08 1rgw s VAL 5 Cb -0.05 -0.31 0.01 0.00 -1.53 0.00 0.00 36.38 34.50 1rgw s VAL 5 CO -0.00 0.12 0.96 -0.89 -3.33 0.00 0.00 175.10 171.96 1rgw s THR 6 N 1.94 4.62 0.12 5.04 2.01 -1.26 -2.90 115.64 125.22 1rgw s THR 6 Ca -0.01 1.49 -0.03 0.00 0.31 0.00 0.00 61.69 63.45 1rgw s THR 6 Cb -0.12 -4.32 -0.05 0.00 0.01 0.00 0.00 72.50 68.03 1rgw s THR 6 CO -0.06 -0.41 0.32 -0.22 -0.69 0.00 0.00 174.62 173.56 1rgw s LEU 7 N 3.39 4.29 0.37 4.42 2.96 -0.00 -4.87 118.68 129.24 1rgw s LEU 7 Ca 0.40 0.46 0.05 0.00 -0.22 0.00 0.00 54.13 54.83 1rgw s LEU 7 Cb -0.13 -3.18 -0.07 0.00 0.50 0.00 0.00 46.19 43.31 1rgw s LEU 7 CO 0.15 0.08 0.03 0.28 -1.32 0.00 0.00 176.35 175.57 1rgw s THR 8 N -1.63 1.61 0.09 3.68 -1.32 -1.26 -1.89 115.64 114.91 1rgw s THR 8 Ca 0.39 -2.00 -0.19 0.00 -1.21 0.00 0.00 61.69 58.68 1rgw s THR 8 Cb -0.12 -2.89 -0.05 0.00 -1.51 0.00 0.00 72.50 67.92 1rgw s THR 8 CO 0.26 0.00 1.32 1.23 -2.21 0.00 0.00 174.62 175.22 1rgw h GLY 9 N 1.92 -1.53 -6.91 6.08 0.00 -1.45 -3.44 103.07 97.75 1rgw h GLY 9 Ca -0.42 0.87 -0.57 0.00 0.00 0.00 0.00 47.33 47.21 1rgw h GLY 9 CO 0.76 -0.39 1.26 -4.14 0.00 0.00 0.00 176.54 174.02 1rgw s PRO 10 N -4.50 3.33 0.00 4.80 0.02 -1.26 -4.54 135.00 132.85 1rgw s PRO 10 Ca -0.08 1.35 0.00 0.00 0.02 0.00 0.00 61.00 62.29 1rgw s PRO 10 Cb 0.06 -4.19 0.00 0.00 0.02 0.00 0.00 34.50 30.39 1rgw s PRO 10 CO 0.36 -1.87 0.00 0.41 -0.33 0.00 0.00 177.00 175.57 1rgw n GLY 11 N 5.40 2.21 3.87 0.52 0.00 -1.26 -5.02 105.19 110.91 1rgw n GLY 11 Ca 0.22 -1.02 -0.29 0.00 0.00 0.00 0.00 46.02 44.93 1rgw n GLY 11 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1rgw s PRO 12 N -3.14 1.23 -0.32 1.61 0.04 -1.26 -4.64 135.00 128.51 1rgw s PRO 12 Ca 0.00 -0.01 -0.03 0.00 0.04 0.00 0.00 61.00 61.00 1rgw s PRO 12 Cb 0.00 -1.88 0.06 0.00 0.04 0.00 0.00 34.50 32.72 1rgw s PRO 12 CO 0.00 -2.08 0.05 1.67 0.04 0.00 0.00 177.00 176.68 1rgw s TRP 13 N -3.58 3.31 -0.82 0.56 -2.14 -1.26 -2.63 118.94 112.39 1rgw s TRP 13 Ca 0.66 -1.87 0.01 0.00 2.66 0.00 0.00 56.10 57.56 1rgw s TRP 13 Cb -0.10 -2.32 0.24 0.00 -3.10 0.00 0.00 33.47 28.20 1rgw s TRP 13 CO 0.51 -0.82 0.85 0.41 -2.66 0.00 0.00 176.95 175.25 1rgw n GLY 14 N 4.65 4.52 3.94 3.67 0.00 -1.26 -4.99 105.19 115.72 1rgw n GLY 14 Ca -0.11 -2.67 -0.25 0.00 0.00 0.00 0.00 46.02 42.99 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 -2.00 3.45 -0.24 1.61 -0.71 -1.26 -0.95 117.98 117.88 1rgw s PHE 15 Ca 0.32 0.07 -0.06 0.00 -1.04 0.00 0.00 56.93 56.22 1rgw s PHE 15 Cb 0.03 -1.63 -0.02 0.00 -1.21 0.00 0.00 43.02 40.19 1rgw s PHE 15 CO -0.06 0.50 0.03 0.50 -1.34 0.00 0.00 175.22 174.85 1rgw s ARG 16 N -3.44 3.56 -0.23 1.99 6.06 -0.01 -4.91 118.95 121.97 1rgw s ARG 16 Ca 0.34 -0.53 -0.12 0.00 -2.50 0.00 0.00 55.73 52.92 1rgw s ARG 16 Cb -0.10 -3.20 -0.05 0.00 0.06 0.00 0.00 34.95 31.66 1rgw s ARG 16 CO 0.28 -0.18 0.22 -0.51 -2.50 0.00 0.00 175.30 172.61 1rgw s LEU 17 N 1.53 4.12 0.01 -0.88 2.01 -1.26 -0.77 118.68 123.44 1rgw s LEU 17 Ca 0.06 0.20 0.00 0.00 0.01 0.00 0.00 54.13 54.41 1rgw s LEU 17 Cb -0.15 -2.21 -0.01 0.00 0.01 0.00 0.00 46.19 43.83 1rgw s LEU 17 CO 0.01 0.02 -0.03 -1.10 1.01 0.00 0.00 176.35 176.27 1rgw s GLN 18 N 1.17 0.23 2.75 1.70 -0.21 -1.20 -4.93 119.66 119.17 1rgw s GLN 18 Ca 0.10 -0.40 0.00 0.00 0.02 0.00 0.00 55.36 55.09 1rgw s GLN 18 Cb -0.14 0.01 0.00 0.00 1.00 0.00 0.00 33.01 33.88 1rgw s GLN 18 CO 0.06 -0.01 0.00 0.41 -2.12 0.00 0.00 175.29 173.62 1rgw n GLY 19 N 2.16 0.06 0.00 3.09 0.00 -1.26 -3.47 105.19 105.76 1rgw n GLY 19 Ca -0.19 -1.18 0.00 0.00 0.00 0.00 0.00 46.02 44.65 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 0.00 2.00 0.35 -0.02 0.00 -0.73 -4.35 105.19 102.44 1rgw n GLY 20 Ca 0.00 -1.98 0.18 0.00 0.00 0.00 0.00 46.02 44.22 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 -0.83 1.61 1.63 -1.67 0.93 116.57 118.24 1rgw h LYS 21 Ca 0.00 0.00 0.21 0.00 -0.85 0.00 0.00 60.65 60.01 1rgw h LYS 21 Cb 0.00 0.00 -0.13 0.00 -0.60 0.00 0.00 32.23 31.50 1rgw h LYS 21 CO 0.00 0.00 0.22 0.22 -3.45 0.00 0.00 179.45 176.44 1rgw h ASP 22 N 0.00 0.02 -0.19 4.20 3.58 -1.85 -1.77 116.42 120.41 1rgw h ASP 22 Ca 0.17 0.18 0.00 0.00 0.42 0.00 0.00 57.03 57.80 1rgw h ASP 22 Cb 0.75 0.24 0.00 0.00 1.72 0.00 0.00 39.33 42.03 1rgw h ASP 22 CO -0.00 -0.10 0.00 0.49 -2.88 0.00 0.00 179.24 176.74 1rgw n PHE 23 N -5.19 0.23 -2.98 0.28 3.01 0.28 -4.95 117.46 108.14 1rgw n PHE 23 Ca 0.19 -0.12 -0.13 0.00 1.01 0.00 0.00 57.45 58.41 1rgw n PHE 23 Cb 0.60 0.00 0.06 0.00 -0.01 0.00 0.00 39.48 40.13 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 1.02 -5.35 -4.22 4.37 3.02 -0.66 -4.98 115.26 108.45 1rgw n ASN 24 Ca 0.17 -0.58 -0.14 0.00 -0.03 0.00 0.00 54.58 54.00 1rgw n ASN 24 Cb 0.51 -4.41 -0.10 0.00 -0.61 0.00 0.00 39.78 35.17 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 -4.28 1.32 0.81 3.52 -1.94 -0.94 -4.97 119.30 112.82 1rgw s MET 25 Ca 0.33 -1.71 -0.10 0.00 -1.71 0.00 0.00 55.69 52.50 1rgw s MET 25 Cb -0.04 0.03 0.08 0.00 2.01 0.00 0.00 34.83 36.91 1rgw s MET 25 CO 0.61 -0.36 1.10 -1.25 -0.01 0.00 0.00 175.02 175.12 1rgw s PRO 26 N -4.07 1.89 -0.72 2.03 0.04 -1.26 -3.20 135.00 129.71 1rgw s PRO 26 Ca 0.38 1.23 -0.25 0.00 0.04 0.00 0.00 61.00 62.40 1rgw s PRO 26 Cb 0.07 -1.85 0.05 0.00 0.04 0.00 0.00 34.50 32.81 1rgw s PRO 26 CO 0.13 -1.92 1.15 -1.17 0.04 0.00 0.00 177.00 175.24 1rgw s LEU 27 N -6.10 3.70 0.17 -3.56 0.20 -1.26 -1.78 118.68 110.05 1rgw s LEU 27 Ca 0.63 -0.73 0.05 0.00 0.69 0.00 0.00 54.13 54.76 1rgw s LEU 27 Cb -0.18 -2.50 -0.04 0.00 -0.43 0.00 0.00 46.19 43.04 1rgw s LEU 27 CO 0.57 -1.65 0.18 0.42 -0.29 0.00 0.00 176.35 175.57 1rgw s THR 28 N 4.98 4.69 -0.00 3.68 -4.23 -1.23 -1.25 115.64 122.28 1rgw s THR 28 Ca 0.30 -1.03 0.07 0.00 -1.18 0.00 0.00 61.69 59.86 1rgw s THR 28 Cb -0.11 -3.42 -0.02 0.00 1.34 0.00 0.00 72.50 70.29 1rgw s THR 28 CO 0.12 -0.14 -0.23 -0.63 -0.54 0.00 0.00 174.62 173.20 1rgw s ILE 29 N -1.80 1.84 0.00 2.99 1.01 -0.58 -3.26 121.20 121.41 1rgw s ILE 29 Ca 0.32 -1.06 0.00 0.00 0.00 0.00 0.00 60.65 59.91 1rgw s ILE 29 Cb -0.10 -1.54 0.00 0.00 0.01 0.00 0.00 42.46 40.83 1rgw s ILE 29 CO 0.25 0.45 0.00 -0.24 0.00 0.00 0.00 174.94 175.40 1rgw n SER 30 N 2.33 0.00 -4.24 3.58 2.88 0.05 -3.08 113.62 115.14 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 1.21 0.17 -1.46 3.00 -1.26 -4.69 118.95 115.93 1rgw s ARG 31 Ca 0.00 -1.62 -0.27 0.00 0.00 0.00 0.00 55.73 53.84 1rgw s ARG 31 Cb 0.00 -0.06 -0.08 0.00 0.00 0.00 0.00 34.95 34.81 1rgw s ARG 31 CO 0.00 -0.27 0.84 0.42 0.00 0.00 0.00 175.30 176.29 1rgw s ILE 32 N -3.87 4.32 0.29 1.52 1.09 -1.26 -0.83 121.20 122.46 1rgw s ILE 32 Ca 0.32 1.84 -0.27 0.00 -1.10 0.00 0.00 60.65 61.44 1rgw s ILE 32 Cb 0.07 -4.21 -0.10 0.00 -1.06 0.00 0.00 42.46 37.17 1rgw s ILE 32 CO 0.09 0.49 0.94 -0.89 -0.10 0.00 0.00 174.94 175.46 1rgw s THR 33 N -0.98 4.18 0.97 2.92 2.01 -0.12 -4.95 115.64 119.65 1rgw s THR 33 Ca 0.38 1.89 -0.13 0.00 0.31 0.00 0.00 61.69 64.14 1rgw s THR 33 Cb -0.24 -4.10 0.03 0.00 0.01 0.00 0.00 72.50 68.20 1rgw s THR 33 CO 0.28 0.26 0.29 -2.65 -0.69 0.00 0.00 174.62 172.10 1rgw n PRO 34 N 0.86 -0.38 0.00 4.92 -0.02 -1.26 -4.17 135.00 134.95 1rgw n PRO 34 Ca 0.01 -0.07 0.00 0.00 -2.02 0.00 0.00 63.50 61.41 1rgw n PRO 34 Cb 0.49 -1.79 0.00 0.00 -0.02 0.00 0.00 33.50 32.19 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 1.67 2.43 3.49 -1.23 0.00 -1.26 -4.99 105.19 105.31 1rgw n GLY 35 Ca 0.06 -0.32 -0.18 0.00 0.00 0.00 0.00 46.02 45.58 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 1.06 1.91 0.17 1.61 2.88 -1.26 -4.93 113.62 115.06 1rgw n SER 36 Ca 0.00 -2.39 0.02 0.00 -1.33 0.00 0.00 58.87 55.17 1rgw n SER 36 Cb 0.00 -0.37 0.33 0.00 -0.75 0.00 0.00 64.21 63.42 1rgw n SER 36 CO 0.00 0.00 0.00 0.50 -1.23 0.00 0.00 175.04 174.31 1rgw h LYS 37 N 0.00 0.03 -0.60 -1.46 3.64 -1.77 -1.17 116.57 115.25 1rgw h LYS 37 Ca -0.24 -0.01 0.17 0.00 -1.27 0.00 0.00 60.65 59.30 1rgw h LYS 37 Cb 1.12 -0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.91 1rgw h LYS 37 CO 0.35 0.42 0.46 0.00 -2.27 0.00 0.00 179.45 178.41 1rgw h ALA 38 N 1.58 2.50 0.00 5.00 0.00 -1.89 -1.97 119.26 124.47 1rgw h ALA 38 Ca -0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 54.91 54.80 1rgw h ALA 38 Cb 0.71 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.54 1rgw h ALA 38 CO 0.05 -0.77 -0.57 0.00 0.00 0.00 0.00 179.25 177.96 1rgw h ALA 39 N 1.64 0.11 -0.78 0.00 0.00 -1.47 -3.42 119.26 115.34 1rgw h ALA 39 Ca 0.28 -0.72 0.01 0.00 0.00 0.00 0.00 54.91 54.49 1rgw h ALA 39 Cb 1.20 0.37 -0.04 0.00 0.00 0.00 0.00 17.79 19.32 1rgw h ALA 39 CO -0.00 0.35 0.51 1.96 0.00 0.00 0.00 179.25 182.08 1rgw h GLN 40 N -1.00 1.02 0.00 0.00 7.50 -1.27 -3.46 115.11 117.90 1rgw h GLN 40 Ca -0.14 -0.06 0.00 0.00 0.50 0.00 0.00 58.65 58.95 1rgw h GLN 40 Cb 0.92 -0.23 0.00 0.00 0.05 0.00 0.00 27.48 28.22 1rgw h GLN 40 CO -0.08 0.67 0.00 0.45 -1.50 0.00 0.00 178.83 178.37 1rgw n SER 41 N -4.55 0.00 0.12 1.46 2.88 -0.76 -4.96 113.62 107.81 1rgw n SER 41 Ca 0.08 0.00 0.13 0.00 -1.33 0.00 0.00 58.87 57.75 1rgw n SER 41 Cb 0.02 0.00 0.34 0.00 -0.75 0.00 0.00 64.21 63.83 1rgw n SER 41 CO 0.00 0.00 0.00 -0.61 -1.23 0.00 0.00 175.04 173.20 1rgw h GLN 42 N 0.00 0.00 -6.47 -1.46 5.75 -1.88 -3.46 115.11 107.59 1rgw h GLN 42 Ca 0.00 0.00 -0.53 0.00 -0.15 0.00 0.00 58.65 57.97 1rgw h GLN 42 Cb 0.00 0.00 0.02 0.00 1.07 0.00 0.00 27.48 28.57 1rgw h GLN 42 CO 0.00 0.00 0.97 -1.17 -2.65 0.00 0.00 178.83 175.98 1rgw s LEU 43 N -4.81 4.36 -0.49 -2.39 2.96 -1.26 -4.97 118.68 112.08 1rgw s LEU 43 Ca 0.10 2.49 0.04 0.00 -0.22 0.00 0.00 54.13 56.54 1rgw s LEU 43 Cb 0.11 -3.57 0.17 0.00 0.50 0.00 0.00 46.19 43.40 1rgw s LEU 43 CO 0.62 -0.87 0.37 -0.55 -1.32 0.00 0.00 176.35 174.60 1rgw s SER 44 N 2.18 2.66 -0.31 3.68 0.15 -1.26 -4.63 113.70 116.18 1rgw s SER 44 Ca 0.73 -3.21 -0.27 0.00 0.70 0.00 0.00 55.95 53.89 1rgw s SER 44 Cb -0.40 -0.83 -0.05 0.00 -1.71 0.00 0.00 66.02 63.03 1rgw s SER 44 CO 0.32 -0.16 2.24 -1.10 1.20 0.00 0.00 173.24 175.74 1rgw s GLN 45 N -0.30 2.84 0.00 5.44 -0.21 -1.26 -4.63 119.66 121.54 1rgw s GLN 45 Ca 0.29 1.78 0.00 0.00 0.02 0.00 0.00 55.36 57.45 1rgw s GLN 45 Cb -0.02 -4.42 0.00 0.00 1.00 0.00 0.00 33.01 29.56 1rgw s GLN 45 CO -0.16 -2.44 0.00 0.41 -2.12 0.00 0.00 175.29 170.98 1rgw n GLY 46 N 5.81 -0.49 0.00 3.09 0.00 -1.26 -4.38 105.19 107.97 1rgw n GLY 46 Ca 0.31 0.21 0.00 0.00 0.00 0.00 0.00 46.02 46.54 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 -4.55 1.61 2.03 -1.18 -4.82 116.55 109.64 1rgw n ASP 47 Ca 0.00 0.00 -0.43 0.00 0.52 0.00 0.00 54.79 54.88 1rgw n ASP 47 Cb 0.00 0.00 -0.04 0.00 -0.72 0.00 0.00 41.12 40.36 1rgw n ASP 47 CO 0.00 0.00 0.00 -0.76 -1.92 0.00 0.00 177.20 174.52 1rgw s LEU 48 N 0.00 3.97 0.08 -2.67 2.01 -1.26 -1.52 118.68 119.28 1rgw s LEU 48 Ca 0.00 -0.02 -0.30 0.00 0.01 0.00 0.00 54.13 53.82 1rgw s LEU 48 Cb 0.00 -3.09 -0.05 0.00 0.01 0.00 0.00 46.19 43.06 1rgw s LEU 48 CO 0.00 -1.16 0.95 -0.69 1.01 0.00 0.00 176.35 176.47 1rgw s VAL 49 N 3.96 4.61 -0.04 -1.59 1.01 -0.38 -1.24 120.40 126.74 1rgw s VAL 49 Ca 0.36 2.04 -0.03 0.00 0.00 0.00 0.00 61.98 64.35 1rgw s VAL 49 Cb -0.10 -4.31 -0.01 0.00 0.00 0.00 0.00 36.38 31.96 1rgw s VAL 49 CO 0.24 0.28 -0.06 0.52 0.00 0.00 0.00 175.10 176.08 1rgw n VAL 50 N 3.08 0.32 -4.88 2.92 0.31 0.14 -4.49 118.33 115.73 1rgw n VAL 50 Ca 0.03 0.43 -0.33 0.00 -0.01 0.00 0.00 64.34 64.46 1rgw n VAL 50 Cb 0.50 -1.69 -0.13 0.00 -0.91 0.00 0.00 33.84 31.61 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 -2.97 2.66 -0.20 3.52 0.00 -0.70 -1.10 121.76 122.97 1rgw s ALA 51 Ca -0.05 -0.97 0.01 0.00 0.00 0.00 0.00 51.96 50.95 1rgw s ALA 51 Cb 0.01 -0.99 0.03 0.00 0.00 0.00 0.00 23.12 22.16 1rgw s ALA 51 CO 0.07 0.52 -0.16 -1.50 0.00 0.00 0.00 175.76 174.70 1rgw s ILE 52 N -0.61 1.97 -0.84 0.00 2.07 0.75 -1.49 121.20 123.04 1rgw s ILE 52 Ca 0.09 -1.07 -0.04 0.00 -1.41 0.00 0.00 60.65 58.22 1rgw s ILE 52 Cb -0.11 -1.89 0.03 0.00 0.13 0.00 0.00 42.46 40.62 1rgw s ILE 52 CO 0.01 0.35 0.16 -0.67 -1.91 0.00 0.00 174.94 172.87 1rgw n ASP 53 N 4.60 -2.86 0.00 4.50 2.03 -0.25 -1.12 116.55 123.45 1rgw n ASP 53 Ca -0.18 0.06 0.00 0.00 0.52 0.00 0.00 54.79 55.19 1rgw n ASP 53 Cb 0.48 -2.46 0.00 0.00 -0.72 0.00 0.00 41.12 38.42 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 -0.82 0.62 3.40 0.27 0.00 -1.20 -4.81 105.19 102.66 1rgw n GLY 54 Ca -0.05 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.64 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 -2.45 3.13 0.28 1.61 1.01 -0.27 -5.01 120.40 118.69 1rgw s VAL 55 Ca 0.00 -0.65 -0.29 0.00 0.00 0.00 0.00 61.98 61.04 1rgw s VAL 55 Cb 0.00 -2.30 -0.10 0.00 0.00 0.00 0.00 36.38 33.98 1rgw s VAL 55 CO 0.00 0.54 1.18 0.54 0.00 0.00 0.00 175.10 177.35 1rgw s ASN 56 N 0.14 7.10 -0.03 3.32 4.22 -1.26 -0.18 114.94 128.25 1rgw s ASN 56 Ca -0.06 2.38 -0.02 0.00 -2.14 0.00 0.00 52.86 53.02 1rgw s ASN 56 Cb -0.15 -2.63 -0.06 0.00 1.28 0.00 0.00 41.25 39.70 1rgw s ASN 56 CO 0.05 -0.29 2.43 0.35 -2.04 0.00 0.00 177.10 177.59 1rgw n THR 57 N 1.33 2.32 0.02 0.54 -2.24 -0.26 -4.54 114.28 111.44 1rgw n THR 57 Ca 0.00 -0.86 -0.13 0.00 -2.27 0.00 0.00 64.05 60.79 1rgw n THR 57 Cb 0.44 -1.62 -0.09 0.00 -2.10 0.00 0.00 70.33 66.96 1rgw n THR 57 CO 0.00 0.00 0.00 -0.78 -0.57 0.00 0.00 175.07 173.72 1rgw h ASP 58 N 1.57 -0.05 -0.09 3.42 1.82 -1.92 -3.35 116.42 117.83 1rgw h ASP 58 Ca 0.07 -0.38 0.00 0.00 -0.39 0.00 0.00 57.03 56.33 1rgw h ASP 58 Cb 1.12 0.01 0.00 0.00 0.68 0.00 0.00 39.33 41.15 1rgw h ASP 58 CO 0.12 0.36 0.00 1.07 -1.61 0.00 0.00 179.24 179.17 1rgw n THR 59 N -4.92 0.40 -2.47 2.25 5.66 -1.26 -4.98 114.28 108.96 1rgw n THR 59 Ca -0.08 -0.70 -0.38 0.00 -3.05 0.00 0.00 64.05 59.84 1rgw n THR 59 Cb 0.22 0.88 -0.04 0.00 -1.55 0.00 0.00 70.33 69.85 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 -0.75 4.24 0.46 1.09 -1.94 -1.26 -5.01 119.30 116.13 1rgw s MET 60 Ca 0.11 1.66 0.07 0.00 -1.71 0.00 0.00 55.69 55.81 1rgw s MET 60 Cb 0.06 -2.71 -0.01 0.00 2.01 0.00 0.00 34.83 34.18 1rgw s MET 60 CO 0.09 -0.11 0.30 0.95 -0.01 0.00 0.00 175.02 176.24 1rgw s THR 61 N -1.49 2.14 0.24 2.05 -4.23 -1.26 -3.98 115.64 109.12 1rgw s THR 61 Ca 0.55 -1.55 -0.04 0.00 -1.18 0.00 0.00 61.69 59.47 1rgw s THR 61 Cb -0.26 -2.69 0.22 0.00 1.34 0.00 0.00 72.50 71.11 1rgw s THR 61 CO 0.33 0.00 1.72 1.12 -0.54 0.00 0.00 174.62 177.25 1rgw h HIS 62 N 1.10 0.46 -0.10 3.99 2.07 -1.89 0.14 115.15 120.91 1rgw h HIS 62 Ca -0.40 0.04 -0.00 0.00 -2.85 0.00 0.00 60.37 57.15 1rgw h HIS 62 Cb 1.27 -0.09 -0.00 0.00 2.57 0.00 0.00 27.41 31.16 1rgw h HIS 62 CO 0.75 0.02 0.05 1.25 -3.07 0.00 0.00 177.93 176.94 1rgw h LEU 63 N 0.40 0.13 -0.32 6.12 5.85 -1.96 -2.90 115.31 122.63 1rgw h LEU 63 Ca 0.42 -0.11 -0.01 0.00 0.84 0.00 0.00 57.88 59.03 1rgw h LEU 63 Cb 0.66 -0.03 -0.02 0.00 0.37 0.00 0.00 40.66 41.64 1rgw h LEU 63 CO -0.43 0.20 0.18 -0.08 -0.34 0.00 0.00 178.44 177.97 1rgw h GLU 64 N 0.06 0.44 -0.87 1.25 4.81 -1.78 -1.71 114.58 116.78 1rgw h GLU 64 Ca 0.04 -0.05 0.04 0.00 -0.13 0.00 0.00 59.36 59.26 1rgw h GLU 64 Cb 0.10 -0.09 -0.05 0.00 0.63 0.00 0.00 28.75 29.34 1rgw h GLU 64 CO -0.01 0.37 0.56 0.00 -0.73 0.00 0.00 179.01 179.20 1rgw h ALA 65 N 1.05 1.16 -0.01 2.92 0.00 -1.05 0.32 119.26 123.65 1rgw h ALA 65 Ca 0.11 -0.03 0.03 0.00 0.00 0.00 0.00 54.91 55.02 1rgw h ALA 65 Cb 0.05 -0.29 -0.04 0.00 0.00 0.00 0.00 17.79 17.51 1rgw h ALA 65 CO -0.02 0.39 -0.23 0.37 0.00 0.00 0.00 179.25 179.76 1rgw h GLN 66 N 1.07 -0.34 -0.74 0.00 5.75 -1.39 -2.32 115.11 117.14 1rgw h GLN 66 Ca 0.35 0.02 -0.05 0.00 -0.15 0.00 0.00 58.65 58.83 1rgw h GLN 66 Cb 0.04 0.08 -0.03 0.00 1.07 0.00 0.00 27.48 28.63 1rgw h GLN 66 CO -0.13 -0.22 0.28 -0.91 -2.65 0.00 0.00 178.83 175.19 1rgw h ASN 67 N -0.35 1.02 0.35 -0.69 2.35 -0.54 -1.61 115.58 116.11 1rgw h ASN 67 Ca 0.06 -0.16 -0.02 0.00 -0.55 0.00 0.00 56.30 55.63 1rgw h ASN 67 Cb 0.44 -0.27 0.00 0.00 0.05 0.00 0.00 38.32 38.54 1rgw h ASN 67 CO -0.21 0.92 -0.17 0.11 -1.65 0.00 0.00 177.43 176.43 1rgw h LYS 68 N 1.08 -0.45 -0.54 0.81 1.79 -0.30 -1.83 116.57 117.13 1rgw h LYS 68 Ca 0.25 0.03 0.10 0.00 -2.18 0.00 0.00 60.65 58.84 1rgw h LYS 68 Cb 0.23 0.10 -0.08 0.00 -1.58 0.00 0.00 32.23 30.90 1rgw h LYS 68 CO -0.02 -0.26 0.10 0.82 -1.08 0.00 0.00 179.45 179.01 1rgw h ILE 69 N -0.53 0.67 0.00 1.86 2.04 -1.42 -2.72 117.51 117.41 1rgw h ILE 69 Ca -0.05 -0.08 0.00 0.00 1.00 0.00 0.00 64.86 65.73 1rgw h ILE 69 Cb 0.40 0.42 0.00 0.00 -0.74 0.00 0.00 36.82 36.90 1rgw h ILE 69 CO 0.08 0.04 0.00 0.29 0.00 0.00 0.00 178.15 178.56 1rgw n LYS 70 N -5.13 0.79 -0.19 2.37 4.01 -0.61 -2.10 118.16 117.29 1rgw n LYS 70 Ca 0.07 0.00 0.07 0.00 -0.51 0.00 0.00 58.31 57.94 1rgw n LYS 70 Cb 0.28 -1.43 0.18 0.00 -0.51 0.00 0.00 35.03 33.55 1rgw n LYS 70 CO 0.00 0.00 0.00 0.45 -1.11 0.00 0.00 177.40 176.74 1rgw n SER 71 N -0.93 3.06 -4.87 4.39 2.88 -0.71 -4.99 113.62 112.45 1rgw n SER 71 Ca 0.16 -1.93 -0.22 0.00 -1.33 0.00 0.00 58.87 55.56 1rgw n SER 71 Cb 0.07 -0.26 -0.03 0.00 -0.75 0.00 0.00 64.21 63.25 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 -1.04 4.08 0.06 -1.46 0.00 -0.89 -5.04 121.76 117.46 1rgw s ALA 72 Ca 0.29 -1.85 0.00 0.00 0.00 0.00 0.00 51.96 50.39 1rgw s ALA 72 Cb 0.15 -0.95 0.00 0.00 0.00 0.00 0.00 23.12 22.32 1rgw s ALA 72 CO 0.21 -0.26 0.00 -1.13 0.00 0.00 0.00 175.76 174.57 1rgw n SER 73 N -1.57 -0.50 -0.09 0.00 3.41 -1.26 -4.99 113.62 108.62 1rgw n SER 73 Ca 0.03 0.18 -0.11 0.00 -0.26 0.00 0.00 58.87 58.71 1rgw n SER 73 Cb 0.62 0.69 -0.03 0.00 -0.26 0.00 0.00 64.21 65.23 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 0.50 -4.55 7.33 0.05 -1.94 -1.19 116.97 117.17 1rgw h TYR 74 Ca 0.00 -0.07 -0.70 0.00 0.05 0.00 0.00 58.73 58.01 1rgw h TYR 74 Cb 0.00 -0.14 -0.29 0.00 1.01 0.00 0.00 36.73 37.31 1rgw h TYR 74 CO 0.00 0.57 -0.89 1.21 -1.05 0.00 0.00 178.16 178.00 1rgw s ASN 75 N -5.89 3.05 -0.31 3.88 2.47 -1.26 -4.47 114.94 112.41 1rgw s ASN 75 Ca -0.13 -0.49 -0.01 0.00 0.42 0.00 0.00 52.86 52.65 1rgw s ASN 75 Cb 0.08 -0.33 0.13 0.00 -1.45 0.00 0.00 41.25 39.68 1rgw s ASN 75 CO 0.75 0.31 0.25 -0.22 -3.72 0.00 0.00 177.10 174.47 1rgw s LEU 76 N -0.71 0.13 -0.40 3.21 2.96 -0.79 -4.77 118.68 118.31 1rgw s LEU 76 Ca 0.10 -1.19 -0.11 0.00 -0.22 0.00 0.00 54.13 52.71 1rgw s LEU 76 Cb -0.10 0.19 0.05 0.00 0.50 0.00 0.00 46.19 46.83 1rgw s LEU 76 CO -0.00 -0.37 0.24 -0.55 -1.32 0.00 0.00 176.35 174.35 1rgw s SER 77 N 2.00 5.75 0.09 3.68 0.15 -1.26 -0.82 113.70 123.29 1rgw s SER 77 Ca 0.11 -1.19 -0.03 0.00 0.70 0.00 0.00 55.95 55.54 1rgw s SER 77 Cb -0.16 -2.03 -0.05 0.00 -1.71 0.00 0.00 66.02 62.08 1rgw s SER 77 CO -0.25 -0.46 0.30 -0.76 1.20 0.00 0.00 173.24 173.26 1rgw s LEU 78 N 1.52 4.32 -0.15 3.45 2.01 -1.14 -1.10 118.68 127.59 1rgw s LEU 78 Ca 0.02 0.47 -0.02 0.00 0.01 0.00 0.00 54.13 54.61 1rgw s LEU 78 Cb -0.21 -3.09 0.05 0.00 0.01 0.00 0.00 46.19 42.95 1rgw s LEU 78 CO 0.05 0.13 0.03 -0.89 1.01 0.00 0.00 176.35 176.68 1rgw s THR 79 N -1.55 0.43 0.22 5.49 2.01 -0.56 -2.27 115.64 119.41 1rgw s THR 79 Ca 0.37 -0.29 0.02 0.00 0.31 0.00 0.00 61.69 62.10 1rgw s THR 79 Cb -0.13 -0.83 -0.05 0.00 0.01 0.00 0.00 72.50 71.51 1rgw s THR 79 CO 0.25 -0.05 0.03 -1.48 -0.69 0.00 0.00 174.62 172.68 1rgw s LEU 80 N 1.92 1.99 0.68 4.42 2.34 -1.05 0.29 118.68 129.26 1rgw s LEU 80 Ca 0.01 -1.26 -0.13 0.00 0.06 0.00 0.00 54.13 52.82 1rgw s LEU 80 Cb -0.15 -0.10 0.00 0.00 -0.56 0.00 0.00 46.19 45.38 1rgw s LEU 80 CO -0.07 -0.60 1.08 -1.10 -1.06 0.00 0.00 176.35 174.59 1rgw s GLN 81 N -3.94 2.86 -0.00 1.48 1.11 -0.37 -1.59 119.66 119.22 1rgw s GLN 81 Ca 0.30 1.17 0.01 0.00 0.01 0.00 0.00 55.36 56.84 1rgw s GLN 81 Cb 0.07 -1.97 0.02 0.00 -1.01 0.00 0.00 33.01 30.11 1rgw s GLN 81 CO 0.09 -1.17 0.93 1.17 0.01 0.00 0.00 175.29 176.32 1rgw n LYS 82 N -2.75 1.06 0.00 2.91 3.00 -0.07 -4.63 118.16 117.68 1rgw n LYS 82 Ca 0.09 -0.08 0.00 0.00 -0.00 0.00 0.00 58.31 58.32 1rgw n LYS 82 Cb 0.53 -1.11 0.00 0.00 0.00 0.00 0.00 35.03 34.45 1rgw n LYS 82 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.40 176.27 1rgw n SER 83 N -0.35 -0.59 -4.31 3.14 3.41 -1.26 -4.91 113.62 108.75 1rgw n SER 83 Ca 0.01 0.00 -0.31 0.00 -0.26 0.00 0.00 58.87 58.30 1rgw n SER 83 Cb 0.06 0.00 -0.16 0.00 -0.26 0.00 0.00 64.21 63.86 1rgw n SER 83 CO 0.00 0.00 0.00 -0.75 -0.16 0.00 0.00 175.04 174.13 1rgw s LYS 84 N 0.00 2.26 0.00 4.33 2.20 -1.26 -5.04 119.74 122.23 1rgw s LYS 84 Ca 0.00 -0.90 0.00 0.00 -0.36 0.00 0.00 55.97 54.71 1rgw s LYS 84 Cb 0.00 -2.10 0.00 0.00 -1.51 0.00 0.00 37.83 34.22 1rgw s LYS 84 CO 0.00 0.52 0.12 -2.13 -0.36 0.00 0.00 175.35 173.50