#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 -0.06 -0.04 -5.12 0.00 -1.26 -0.50 121.76 114.78 1rgw s ALA 2 Ca 0.00 -0.72 0.04 0.00 0.00 0.00 0.00 51.96 51.28 1rgw s ALA 2 Cb 0.00 0.40 -0.00 0.00 0.00 0.00 0.00 23.12 23.52 1rgw s ALA 2 CO 0.00 -0.45 -0.15 1.52 0.00 0.00 0.00 175.76 176.68 1rgw s TYR 3 N -3.64 1.56 0.00 0.00 1.13 -0.56 -4.89 117.35 110.95 1rgw s TYR 3 Ca 0.04 -0.45 0.05 0.00 -1.41 0.00 0.00 57.07 55.30 1rgw s TYR 3 Cb 0.04 -1.06 -0.03 0.00 -1.10 0.00 0.00 41.96 39.81 1rgw s TYR 3 CO -0.10 -0.16 -0.12 -1.54 -2.51 0.00 0.00 175.55 171.12 1rgw s SER 4 N 0.10 4.20 -0.18 -0.18 1.04 -1.26 -3.13 113.70 114.29 1rgw s SER 4 Ca -0.04 -0.25 -0.12 0.00 0.48 0.00 0.00 55.95 56.01 1rgw s SER 4 Cb -0.11 -0.86 0.06 0.00 0.10 0.00 0.00 66.02 65.20 1rgw s SER 4 CO 0.02 0.29 0.46 0.54 0.98 0.00 0.00 173.24 175.53 1rgw s VAL 5 N -0.90 -0.01 -0.25 5.02 0.11 -1.03 -5.02 120.40 118.31 1rgw s VAL 5 Ca 0.15 0.05 -0.15 0.00 -2.93 0.00 0.00 61.98 59.10 1rgw s VAL 5 Cb -0.11 -0.67 -0.04 0.00 -1.53 0.00 0.00 36.38 34.03 1rgw s VAL 5 CO 0.05 0.02 0.36 -0.89 -3.33 0.00 0.00 175.10 171.31 1rgw s THR 6 N 1.04 5.20 -0.09 5.04 2.01 -1.26 -2.39 115.64 125.18 1rgw s THR 6 Ca -0.06 0.57 -0.03 0.00 0.31 0.00 0.00 61.69 62.47 1rgw s THR 6 Cb -0.06 -3.69 -0.04 0.00 0.01 0.00 0.00 72.50 68.72 1rgw s THR 6 CO -0.09 0.19 0.04 -0.22 -0.69 0.00 0.00 174.62 173.86 1rgw s LEU 7 N 1.82 3.81 -0.05 4.42 2.96 0.02 -4.87 118.68 126.79 1rgw s LEU 7 Ca 0.15 0.23 -0.03 0.00 -0.22 0.00 0.00 54.13 54.26 1rgw s LEU 7 Cb -0.15 -1.91 -0.04 0.00 0.50 0.00 0.00 46.19 44.59 1rgw s LEU 7 CO 0.09 0.38 0.10 0.42 -1.32 0.00 0.00 176.35 176.02 1rgw s THR 8 N -0.94 4.98 -0.87 3.68 -4.23 -1.26 -1.61 115.64 115.39 1rgw s THR 8 Ca 0.14 -0.16 -0.01 0.00 -1.18 0.00 0.00 61.69 60.48 1rgw s THR 8 Cb -0.12 -3.22 0.34 0.00 1.34 0.00 0.00 72.50 70.85 1rgw s THR 8 CO 0.03 0.47 1.87 0.61 -0.54 0.00 0.00 174.62 177.07 1rgw n GLY 9 N 1.57 5.75 0.26 3.99 0.00 -0.31 -4.51 105.19 111.94 1rgw n GLY 9 Ca -0.16 -2.54 0.11 0.00 0.00 0.00 0.00 46.02 43.43 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 3.36 0.00 -4.94 1.61 0.11 -1.98 -3.45 132.00 126.70 1rgw h PRO 10 Ca 0.53 0.00 -0.31 0.00 0.11 0.00 0.00 66.00 66.33 1rgw h PRO 10 Cb 0.19 0.00 -0.15 0.00 0.11 0.00 0.00 31.00 31.15 1rgw h PRO 10 CO 1.30 0.10 -0.69 0.20 -0.21 0.00 0.00 178.00 178.70 1rgw s GLY 11 N -4.16 1.16 0.70 -0.55 0.00 -1.26 -5.12 107.32 98.08 1rgw s GLY 11 Ca -0.04 -1.55 -0.10 0.00 0.00 0.00 0.00 44.72 43.03 1rgw s GLY 11 CO 0.61 -1.57 1.06 2.56 0.00 0.00 0.00 173.10 175.76 1rgw s PRO 12 N -3.82 2.63 -0.62 2.90 0.04 -1.26 -4.64 135.00 130.23 1rgw s PRO 12 Ca 0.20 0.22 -0.17 0.00 0.04 0.00 0.00 61.00 61.29 1rgw s PRO 12 Cb 0.04 -2.08 0.14 0.00 0.04 0.00 0.00 34.50 32.64 1rgw s PRO 12 CO 0.02 -1.09 0.64 1.67 0.04 0.00 0.00 177.00 178.28 1rgw s TRP 13 N -3.31 3.24 -0.99 0.56 -2.14 -1.26 -2.00 118.94 113.04 1rgw s TRP 13 Ca 0.58 -1.30 -0.13 0.00 2.66 0.00 0.00 56.10 57.91 1rgw s TRP 13 Cb -0.11 -3.90 0.23 0.00 -3.10 0.00 0.00 33.47 26.59 1rgw s TRP 13 CO 0.49 -1.13 1.01 0.20 -2.66 0.00 0.00 176.95 174.87 1rgw s GLY 14 N 3.38 2.76 0.20 3.67 0.00 -1.26 -4.95 107.32 111.12 1rgw s GLY 14 Ca 0.10 -3.46 0.09 0.00 0.00 0.00 0.00 44.72 41.45 1rgw s GLY 14 CO 0.02 1.47 -0.06 -0.11 0.00 0.00 0.00 173.10 174.41 1rgw s PHE 15 N 0.10 2.67 -0.20 1.90 -0.71 -1.26 0.19 117.98 120.67 1rgw s PHE 15 Ca 0.27 -0.21 -0.07 0.00 -1.04 0.00 0.00 56.93 55.88 1rgw s PHE 15 Cb -0.09 -1.27 -0.03 0.00 -1.21 0.00 0.00 43.02 40.42 1rgw s PHE 15 CO -0.08 0.55 0.05 1.03 -1.34 0.00 0.00 175.22 175.43 1rgw s ARG 16 N -3.07 3.81 -0.12 1.99 3.00 0.07 -4.92 118.95 119.72 1rgw s ARG 16 Ca 0.27 -0.42 -0.07 0.00 0.00 0.00 0.00 55.73 55.51 1rgw s ARG 16 Cb -0.08 -3.21 -0.04 0.00 0.00 0.00 0.00 34.95 31.62 1rgw s ARG 16 CO 0.17 0.10 0.14 -0.51 0.00 0.00 0.00 175.30 175.20 1rgw s LEU 17 N 0.82 4.39 -0.01 2.53 2.01 -1.26 -0.26 118.68 126.90 1rgw s LEU 17 Ca 0.03 0.47 0.01 0.00 0.01 0.00 0.00 54.13 54.65 1rgw s LEU 17 Cb -0.14 -2.07 0.01 0.00 0.01 0.00 0.00 46.19 44.00 1rgw s LEU 17 CO 0.02 0.41 -0.01 -1.10 1.01 0.00 0.00 176.35 176.68 1rgw s GLN 18 N -1.03 0.18 1.70 1.70 -1.52 -1.17 -4.84 119.66 114.68 1rgw s GLN 18 Ca 0.15 -0.03 0.00 0.00 -1.95 0.00 0.00 55.36 53.53 1rgw s GLN 18 Cb -0.12 -0.23 0.00 0.00 -0.22 0.00 0.00 33.01 32.44 1rgw s GLN 18 CO 0.04 -0.00 0.00 0.41 -0.25 0.00 0.00 175.29 175.49 1rgw n GLY 19 N 3.32 -1.28 0.00 3.09 0.00 -1.26 -3.80 105.19 105.25 1rgw n GLY 19 Ca -0.16 -1.20 0.00 0.00 0.00 0.00 0.00 46.02 44.66 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 2.51 0.31 -0.02 0.00 -1.24 -4.57 105.19 102.19 1rgw n GLY 20 Ca 0.00 -1.08 0.11 0.00 0.00 0.00 0.00 46.02 45.06 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 0.41 -0.01 1.61 1.63 -1.74 -1.52 116.57 116.95 1rgw h LYS 21 Ca 0.00 -0.02 -0.00 0.00 -0.85 0.00 0.00 60.65 59.77 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 0.27 -0.01 0.22 -3.45 0.00 0.00 179.45 176.48 1rgw h ASP 22 N 0.42 0.01 -0.17 4.20 3.58 -1.92 -1.73 116.42 120.81 1rgw h ASP 22 Ca 0.52 -0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.97 1rgw h ASP 22 Cb 0.94 -0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.99 1rgw h ASP 22 CO -0.50 0.03 0.00 0.49 -2.88 0.00 0.00 179.24 176.38 1rgw n PHE 23 N -4.52 0.21 -2.52 0.28 3.72 -0.63 -4.93 117.46 109.08 1rgw n PHE 23 Ca -0.03 -0.11 -0.04 0.00 -0.05 0.00 0.00 57.45 57.22 1rgw n PHE 23 Cb 0.10 0.00 0.01 0.00 -0.94 0.00 0.00 39.48 38.65 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 0.81 -2.52 -4.64 4.37 5.15 -0.65 -4.95 115.26 112.82 1rgw n ASN 24 Ca 0.17 -0.07 -0.28 0.00 -0.60 0.00 0.00 54.58 53.80 1rgw n ASN 24 Cb 0.46 -1.29 -0.10 0.00 -0.53 0.00 0.00 39.78 38.32 1rgw n ASN 24 CO 0.00 0.00 0.00 -0.04 1.40 0.00 0.00 177.26 178.62 1rgw s MET 25 N -4.94 2.01 0.83 1.20 -1.94 -0.85 -4.99 119.30 110.62 1rgw s MET 25 Ca 0.07 -2.09 -0.11 0.00 -1.71 0.00 0.00 55.69 51.85 1rgw s MET 25 Cb -0.03 -1.68 0.09 0.00 2.01 0.00 0.00 34.83 35.22 1rgw s MET 25 CO 0.09 -0.08 1.09 -1.25 -0.01 0.00 0.00 175.02 174.86 1rgw s PRO 26 N -3.75 1.80 -0.44 2.03 0.05 -1.26 -3.22 135.00 130.22 1rgw s PRO 26 Ca 0.34 0.96 -0.27 0.00 0.05 0.00 0.00 61.00 62.08 1rgw s PRO 26 Cb 0.09 -1.86 -0.04 0.00 0.05 0.00 0.00 34.50 32.74 1rgw s PRO 26 CO 0.18 -1.90 2.05 -1.17 0.05 0.00 0.00 177.00 176.20 1rgw s LEU 27 N -6.04 3.40 0.14 -3.56 0.20 -1.26 -3.59 118.68 107.98 1rgw s LEU 27 Ca 0.62 1.05 0.11 0.00 0.69 0.00 0.00 54.13 56.60 1rgw s LEU 27 Cb -0.17 -2.95 -0.04 0.00 -0.43 0.00 0.00 46.19 42.59 1rgw s LEU 27 CO 0.56 -2.26 -0.26 0.42 -0.29 0.00 0.00 176.35 174.52 1rgw s THR 28 N 9.19 2.24 0.15 3.68 -4.23 -1.25 -0.54 115.64 124.88 1rgw s THR 28 Ca 0.84 -1.80 0.09 0.00 -1.18 0.00 0.00 61.69 59.64 1rgw s THR 28 Cb -0.20 -1.99 -0.04 0.00 1.34 0.00 0.00 72.50 71.61 1rgw s THR 28 CO 0.28 0.04 -0.20 -0.63 -0.54 0.00 0.00 174.62 173.57 1rgw s ILE 29 N -1.19 1.87 0.00 2.99 1.01 -1.04 -3.06 121.20 121.78 1rgw s ILE 29 Ca 0.15 -1.82 0.00 0.00 0.00 0.00 0.00 60.65 58.98 1rgw s ILE 29 Cb -0.10 -1.80 0.00 0.00 0.01 0.00 0.00 42.46 40.57 1rgw s ILE 29 CO 0.07 -0.20 0.00 -0.24 0.00 0.00 0.00 174.94 174.56 1rgw n SER 30 N 0.54 0.00 -4.03 3.58 2.88 0.64 -3.15 113.62 114.08 1rgw n SER 30 Ca -0.15 0.00 -0.11 0.00 -1.33 0.00 0.00 58.87 57.28 1rgw n SER 30 Cb 0.56 0.00 -0.11 0.00 -0.75 0.00 0.00 64.21 63.91 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 0.44 0.30 -1.46 3.00 -1.24 -4.42 118.95 115.57 1rgw s ARG 31 Ca 0.00 -0.72 -0.25 0.00 -1.00 0.00 0.00 55.73 53.76 1rgw s ARG 31 Cb 0.00 -0.09 -0.09 0.00 0.00 0.00 0.00 34.95 34.77 1rgw s ARG 31 CO 0.00 -0.00 0.90 0.42 0.00 0.00 0.00 175.30 176.62 1rgw s ILE 32 N -1.57 4.27 0.17 4.11 1.09 -1.26 -0.75 121.20 127.25 1rgw s ILE 32 Ca -0.12 1.74 -0.27 0.00 -1.10 0.00 0.00 60.65 60.90 1rgw s ILE 32 Cb -0.09 -4.00 -0.08 0.00 -1.06 0.00 0.00 42.46 37.23 1rgw s ILE 32 CO -0.01 0.18 0.85 -0.89 -0.10 0.00 0.00 174.94 174.98 1rgw s THR 33 N -1.57 4.34 0.71 2.92 2.01 0.13 -4.95 115.64 119.23 1rgw s THR 33 Ca 0.48 1.87 -0.12 0.00 0.31 0.00 0.00 61.69 64.23 1rgw s THR 33 Cb -0.19 -4.22 0.02 0.00 0.01 0.00 0.00 72.50 68.12 1rgw s THR 33 CO 0.24 0.47 1.09 -2.16 -0.69 0.00 0.00 174.62 173.56 1rgw s PRO 34 N -0.86 2.62 -0.51 4.92 0.04 -1.26 -3.77 135.00 136.18 1rgw s PRO 34 Ca 0.39 1.21 0.00 0.00 0.04 0.00 0.00 61.00 62.64 1rgw s PRO 34 Cb -0.24 -1.94 0.00 0.00 0.04 0.00 0.00 34.50 32.36 1rgw s PRO 34 CO 0.28 -1.36 0.00 0.41 0.04 0.00 0.00 177.00 176.37 1rgw n GLY 35 N -1.10 0.73 3.69 0.56 0.00 -1.26 -5.03 105.19 102.77 1rgw n GLY 35 Ca 0.09 -0.84 -0.24 0.00 0.00 0.00 0.00 46.02 45.03 1rgw n GLY 35 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1rgw s SER 36 N -2.94 4.40 0.33 1.61 0.15 -1.25 -4.97 113.70 111.03 1rgw s SER 36 Ca 0.00 -0.93 0.14 0.00 0.70 0.00 0.00 55.95 55.86 1rgw s SER 36 Cb 0.00 -0.59 0.54 0.00 -1.71 0.00 0.00 66.02 64.26 1rgw s SER 36 CO 0.00 -0.32 1.69 0.11 1.20 0.00 0.00 173.24 175.92 1rgw h LYS 37 N 1.65 0.00 -0.42 5.44 1.79 -1.66 -2.05 116.57 121.31 1rgw h LYS 37 Ca -0.43 0.00 0.09 0.00 -2.18 0.00 0.00 60.65 58.13 1rgw h LYS 37 Cb 1.25 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 31.88 1rgw h LYS 37 CO 0.66 0.49 0.29 0.00 -1.08 0.00 0.00 179.45 179.81 1rgw h ALA 38 N 1.51 2.20 0.00 3.86 0.00 -1.89 -2.90 119.26 122.04 1rgw h ALA 38 Ca -0.00 -0.01 -0.18 0.00 0.00 0.00 0.00 54.91 54.71 1rgw h ALA 38 Cb 0.96 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.70 1rgw h ALA 38 CO 0.06 -0.31 -1.09 0.00 0.00 0.00 0.00 179.25 177.91 1rgw h ALA 39 N 1.79 0.21 -0.61 0.00 0.00 -1.68 -3.41 119.26 115.56 1rgw h ALA 39 Ca 0.20 -1.06 0.04 0.00 0.00 0.00 0.00 54.91 54.09 1rgw h ALA 39 Cb 0.59 0.69 -0.04 0.00 0.00 0.00 0.00 17.79 19.02 1rgw h ALA 39 CO -0.03 0.66 0.36 1.96 0.00 0.00 0.00 179.25 182.20 1rgw h GLN 40 N -1.00 0.67 0.00 0.00 1.08 -1.40 -3.46 115.11 111.00 1rgw h GLN 40 Ca -0.27 -0.04 0.00 0.00 -1.45 0.00 0.00 58.65 56.89 1rgw h GLN 40 Cb 1.13 -0.15 0.00 0.00 -0.05 0.00 0.00 27.48 28.41 1rgw h GLN 40 CO -0.17 0.44 0.00 0.45 -0.95 0.00 0.00 178.83 178.61 1rgw n SER 41 N -4.77 0.00 -0.14 1.46 2.88 -1.10 -4.92 113.62 107.04 1rgw n SER 41 Ca 0.06 0.00 0.09 0.00 -1.33 0.00 0.00 58.87 57.69 1rgw n SER 41 Cb 0.11 0.00 0.45 0.00 -0.75 0.00 0.00 64.21 64.03 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 1.18 -2.80 -1.46 1.13 -1.26 -4.90 117.38 109.27 1rgw n GLN 42 Ca 0.00 -0.27 -0.41 0.00 -1.94 0.00 0.00 57.00 54.38 1rgw n GLN 42 Cb 0.00 -1.29 -0.05 0.00 0.11 0.00 0.00 30.24 29.02 1rgw n GLN 42 CO 0.00 0.00 0.00 -1.17 -1.44 0.00 0.00 177.06 174.45 1rgw s LEU 43 N -1.51 4.49 -0.40 1.08 2.96 -1.26 -4.98 118.68 119.06 1rgw s LEU 43 Ca 0.26 1.71 0.06 0.00 -0.22 0.00 0.00 54.13 55.94 1rgw s LEU 43 Cb 0.13 -3.49 0.21 0.00 0.50 0.00 0.00 46.19 43.54 1rgw s LEU 43 CO 0.20 -0.04 0.45 -1.20 -1.32 0.00 0.00 176.35 174.45 1rgw n SER 44 N 2.74 -0.20 -4.61 3.68 7.64 -1.26 -4.70 113.62 116.91 1rgw n SER 44 Ca 0.01 -2.56 -0.43 0.00 1.01 0.00 0.00 58.87 56.90 1rgw n SER 44 Cb 0.49 -0.54 -0.03 0.00 -1.01 0.00 0.00 64.21 63.13 1rgw n SER 44 CO 0.00 0.00 0.00 -1.10 -3.01 0.00 0.00 175.04 170.93 1rgw s GLN 45 N -0.60 3.45 0.00 1.43 -0.21 -1.26 -4.65 119.66 117.82 1rgw s GLN 45 Ca 0.34 1.71 0.00 0.00 0.02 0.00 0.00 55.36 57.43 1rgw s GLN 45 Cb 0.11 -4.20 0.00 0.00 1.00 0.00 0.00 33.01 29.92 1rgw s GLN 45 CO -0.15 -1.72 0.00 0.41 -2.12 0.00 0.00 175.29 171.71 1rgw n GLY 46 N 5.27 0.00 0.00 3.09 0.00 -1.26 -4.34 105.19 107.95 1rgw n GLY 46 Ca 0.23 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.25 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 -4.57 1.61 -0.08 -1.19 -4.69 116.55 107.63 1rgw n ASP 47 Ca 0.00 -0.55 -0.43 0.00 -1.51 0.00 0.00 54.79 52.30 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 4.13 0.05 -2.67 2.01 -1.26 -2.49 118.68 118.44 1rgw s LEU 48 Ca 0.00 0.24 -0.28 0.00 0.01 0.00 0.00 54.13 54.10 1rgw s LEU 48 Cb 0.00 -3.06 -0.05 0.00 0.01 0.00 0.00 46.19 43.09 1rgw s LEU 48 CO 0.00 -0.83 0.88 -0.69 1.01 0.00 0.00 176.35 176.72 1rgw s VAL 49 N 3.27 4.72 0.00 -1.59 1.01 0.30 -0.53 120.40 127.57 1rgw s VAL 49 Ca 0.32 1.87 0.00 0.00 0.00 0.00 0.00 61.98 64.18 1rgw s VAL 49 Cb -0.12 -4.23 0.00 0.00 0.00 0.00 0.00 36.38 32.02 1rgw s VAL 49 CO 0.20 0.28 0.00 0.52 0.00 0.00 0.00 175.10 176.10 1rgw n VAL 50 N 3.17 0.00 -4.70 2.92 0.31 0.88 -4.62 118.33 116.30 1rgw n VAL 50 Ca 0.01 0.40 -0.32 0.00 -0.01 0.00 0.00 64.34 64.42 1rgw n VAL 50 Cb 0.50 -1.39 -0.12 0.00 -0.91 0.00 0.00 33.84 31.92 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 -3.10 2.73 -0.27 3.52 0.00 -0.70 -1.03 121.76 122.92 1rgw s ALA 51 Ca 0.00 -1.07 0.01 0.00 0.00 0.00 0.00 51.96 50.91 1rgw s ALA 51 Cb 0.00 -0.93 0.05 0.00 0.00 0.00 0.00 23.12 22.25 1rgw s ALA 51 CO 0.00 0.58 -0.08 -1.50 0.00 0.00 0.00 175.76 174.76 1rgw s ILE 52 N -0.87 2.47 -1.31 0.00 2.07 0.99 -1.81 121.20 122.73 1rgw s ILE 52 Ca 0.14 -1.48 -0.10 0.00 -1.41 0.00 0.00 60.65 57.79 1rgw s ILE 52 Cb -0.11 -2.41 0.08 0.00 0.13 0.00 0.00 42.46 40.16 1rgw s ILE 52 CO 0.04 -0.01 0.52 -0.67 -1.91 0.00 0.00 174.94 172.91 1rgw n ASP 53 N 4.52 -3.58 0.00 4.50 2.03 0.41 -0.77 116.55 123.65 1rgw n ASP 53 Ca -0.14 -0.46 0.00 0.00 0.52 0.00 0.00 54.79 54.71 1rgw n ASP 53 Cb 0.43 -2.97 0.00 0.00 -0.72 0.00 0.00 41.12 37.86 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 -1.18 1.35 3.61 0.27 0.00 -1.26 -4.93 105.19 103.05 1rgw n GLY 54 Ca -0.00 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 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 -2.39 4.97 0.41 1.61 1.01 0.05 -4.99 120.40 121.07 1rgw s VAL 55 Ca 0.00 0.04 -0.26 0.00 0.00 0.00 0.00 61.98 61.76 1rgw s VAL 55 Cb 0.00 -3.29 -0.09 0.00 0.00 0.00 0.00 36.38 33.00 1rgw s VAL 55 CO 0.00 0.38 1.30 0.54 0.00 0.00 0.00 175.10 177.31 1rgw s ASN 56 N 0.97 6.27 -0.74 3.32 6.03 -1.26 -0.01 114.94 129.53 1rgw s ASN 56 Ca 0.06 2.64 -0.02 0.00 -1.03 0.00 0.00 52.86 54.50 1rgw s ASN 56 Cb -0.14 -2.64 0.32 0.00 -3.03 0.00 0.00 41.25 35.77 1rgw s ASN 56 CO 0.03 -0.87 2.14 0.35 -2.03 0.00 0.00 177.10 176.72 1rgw n THR 57 N 0.06 3.53 0.21 0.54 -2.24 -0.19 -4.75 114.28 111.44 1rgw n THR 57 Ca 0.04 -3.75 -0.15 0.00 -2.27 0.00 0.00 64.05 57.93 1rgw n THR 57 Cb 0.44 -1.28 -0.08 0.00 -2.10 0.00 0.00 70.33 67.31 1rgw n THR 57 CO 0.00 0.00 0.00 -2.24 -0.57 0.00 0.00 175.07 172.26 1rgw h ASP 58 N 2.75 -0.40 -0.35 3.42 2.03 -1.91 -3.14 116.42 118.83 1rgw h ASP 58 Ca 0.54 -0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.84 1rgw h ASP 58 Cb 0.31 0.10 0.00 0.00 -0.83 0.00 0.00 39.33 38.91 1rgw h ASP 58 CO 1.36 -0.26 0.00 1.07 -1.03 0.00 0.00 179.24 180.38 1rgw n THR 59 N -5.28 1.86 -2.74 1.15 5.66 -1.26 -4.96 114.28 108.71 1rgw n THR 59 Ca -0.10 -1.50 -0.42 0.00 -3.05 0.00 0.00 64.05 58.97 1rgw n THR 59 Cb 0.21 0.03 -0.03 0.00 -1.55 0.00 0.00 70.33 68.99 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 -2.14 4.32 0.38 1.09 -1.94 -1.19 -5.01 119.30 114.81 1rgw s MET 60 Ca 0.38 1.26 0.01 0.00 -1.71 0.00 0.00 55.69 55.63 1rgw s MET 60 Cb 0.28 -3.59 0.07 0.00 2.01 0.00 0.00 34.83 33.59 1rgw s MET 60 CO 0.13 -0.45 0.52 0.25 -0.01 0.00 0.00 175.02 175.46 1rgw n THR 61 N 4.92 0.00 0.01 2.05 -2.24 -1.26 -4.56 114.28 113.20 1rgw n THR 61 Ca 0.09 -0.90 -0.10 0.00 -2.27 0.00 0.00 64.05 60.87 1rgw n THR 61 Cb 0.48 -1.02 -0.03 0.00 -2.10 0.00 0.00 70.33 67.65 1rgw n THR 61 CO 0.00 0.00 0.00 -0.74 -0.57 0.00 0.00 175.07 173.76 1rgw h HIS 62 N -0.37 -0.58 -0.09 4.78 2.76 -1.93 -0.99 115.15 118.74 1rgw h HIS 62 Ca -0.17 0.03 0.00 0.00 -2.20 0.00 0.00 60.37 58.03 1rgw h HIS 62 Cb 0.67 0.27 -0.00 0.00 1.55 0.00 0.00 27.41 29.90 1rgw h HIS 62 CO 0.00 -0.30 0.06 1.25 -1.30 0.00 0.00 177.93 177.64 1rgw h LEU 63 N -0.29 0.10 -0.04 0.26 5.85 -1.95 -1.49 115.31 117.76 1rgw h LEU 63 Ca 0.10 -0.01 -0.00 0.00 0.84 0.00 0.00 57.88 58.81 1rgw h LEU 63 Cb 0.43 -0.03 -0.00 0.00 0.37 0.00 0.00 40.66 41.43 1rgw h LEU 63 CO -0.28 0.08 0.02 -0.08 -0.34 0.00 0.00 178.44 177.84 1rgw h GLU 64 N 0.11 0.06 -0.34 1.25 4.81 -1.91 -1.93 114.58 116.64 1rgw h GLU 64 Ca 0.03 -0.01 -0.04 0.00 -0.13 0.00 0.00 59.36 59.22 1rgw h GLU 64 Cb -0.01 -0.01 -0.02 0.00 0.63 0.00 0.00 28.75 29.34 1rgw h GLU 64 CO -0.01 0.10 0.05 0.00 -0.73 0.00 0.00 179.01 178.42 1rgw h ALA 65 N 0.96 1.45 -0.19 2.92 0.00 -1.16 0.12 119.26 123.37 1rgw h ALA 65 Ca 0.01 -0.16 0.02 0.00 0.00 0.00 0.00 54.91 54.78 1rgw h ALA 65 Cb 0.06 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 1rgw h ALA 65 CO -0.00 0.39 0.07 0.37 0.00 0.00 0.00 179.25 180.08 1rgw h GLN 66 N 0.49 0.15 -0.47 0.00 5.75 -1.20 -2.55 115.11 117.28 1rgw h GLN 66 Ca 0.11 -0.01 -0.07 0.00 -0.15 0.00 0.00 58.65 58.53 1rgw h GLN 66 Cb 0.25 -0.03 -0.02 0.00 1.07 0.00 0.00 27.48 28.74 1rgw h GLN 66 CO 0.00 0.10 0.01 -0.91 -2.65 0.00 0.00 178.83 175.38 1rgw h ASN 67 N 0.16 0.75 0.71 -0.69 2.35 -0.47 -2.08 115.58 116.30 1rgw h ASN 67 Ca 0.08 -0.17 -0.03 0.00 -0.55 0.00 0.00 56.30 55.62 1rgw h ASN 67 Cb 0.04 -0.20 0.01 0.00 0.05 0.00 0.00 38.32 38.22 1rgw h ASN 67 CO -0.08 0.81 -0.34 0.11 -1.65 0.00 0.00 177.43 176.28 1rgw h LYS 68 N 0.73 -0.92 -0.61 0.81 1.79 -0.74 -2.64 116.57 115.00 1rgw h LYS 68 Ca 0.14 0.06 0.13 0.00 -2.18 0.00 0.00 60.65 58.80 1rgw h LYS 68 Cb 0.44 0.21 -0.11 0.00 -1.58 0.00 0.00 32.23 31.18 1rgw h LYS 68 CO 0.02 -0.60 -0.08 0.82 -1.08 0.00 0.00 179.45 178.52 1rgw h ILE 69 N -0.98 0.43 0.00 1.86 2.04 -1.47 -2.20 117.51 117.20 1rgw h ILE 69 Ca -0.10 -0.02 0.00 0.00 1.00 0.00 0.00 64.86 65.75 1rgw h ILE 69 Cb 0.74 0.38 0.00 0.00 -0.74 0.00 0.00 36.82 37.20 1rgw h ILE 69 CO 0.16 0.01 0.00 0.29 0.00 0.00 0.00 178.15 178.61 1rgw n LYS 70 N -5.36 0.81 0.03 2.37 4.01 -0.78 -2.89 118.16 116.35 1rgw n LYS 70 Ca 0.08 0.00 0.02 0.00 -0.51 0.00 0.00 58.31 57.90 1rgw n LYS 70 Cb 0.34 -1.29 -0.08 0.00 -0.51 0.00 0.00 35.03 33.49 1rgw n LYS 70 CO 0.00 0.00 0.00 -1.13 -1.11 0.00 0.00 177.40 175.16 1rgw n SER 71 N -0.79 0.72 -4.98 4.39 3.41 -0.83 -4.98 113.62 110.56 1rgw n SER 71 Ca 0.11 0.31 -0.21 0.00 -0.26 0.00 0.00 58.87 58.82 1rgw n SER 71 Cb 0.05 0.44 0.03 0.00 -0.26 0.00 0.00 64.21 64.47 1rgw n SER 71 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1rgw s ALA 72 N -3.03 4.00 0.33 7.33 0.00 -1.14 -5.04 121.76 124.21 1rgw s ALA 72 Ca -0.03 -1.36 0.00 0.00 0.00 0.00 0.00 51.96 50.57 1rgw s ALA 72 Cb 0.09 -2.00 0.00 0.00 0.00 0.00 0.00 23.12 21.21 1rgw s ALA 72 CO 0.82 -0.62 0.00 -1.13 0.00 0.00 0.00 175.76 174.83 1rgw n SER 73 N -2.22 -2.61 0.21 0.00 3.41 -1.26 -4.98 113.62 106.16 1rgw n SER 73 Ca 0.07 0.62 -0.15 0.00 -0.26 0.00 0.00 58.87 59.16 1rgw n SER 73 Cb 0.59 2.56 -0.08 0.00 -0.26 0.00 0.00 64.21 67.02 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 -0.43 -3.42 7.33 0.05 -1.93 -0.81 116.97 117.76 1rgw h TYR 74 Ca 0.00 -0.01 -0.47 0.00 0.05 0.00 0.00 58.73 58.30 1rgw h TYR 74 Cb 0.00 0.14 -0.34 0.00 1.01 0.00 0.00 36.73 37.54 1rgw h TYR 74 CO 0.00 -0.26 -0.80 0.54 -1.05 0.00 0.00 178.16 176.59 1rgw s ASN 75 N -4.79 1.47 -0.34 3.88 4.22 -1.26 -4.39 114.94 113.73 1rgw s ASN 75 Ca -0.15 -0.23 0.01 0.00 -2.14 0.00 0.00 52.86 50.35 1rgw s ASN 75 Cb 0.05 -0.68 0.10 0.00 1.28 0.00 0.00 41.25 42.00 1rgw s ASN 75 CO 0.64 -0.01 0.09 -0.22 -2.04 0.00 0.00 177.10 175.56 1rgw s LEU 76 N 0.81 3.31 -0.44 3.54 2.96 -0.63 -4.87 118.68 123.35 1rgw s LEU 76 Ca -0.12 -1.95 -0.12 0.00 -0.22 0.00 0.00 54.13 51.72 1rgw s LEU 76 Cb -0.15 -1.19 0.08 0.00 0.50 0.00 0.00 46.19 45.42 1rgw s LEU 76 CO 0.02 -0.39 0.32 -0.55 -1.32 0.00 0.00 176.35 174.43 1rgw s SER 77 N 1.19 5.84 -0.01 3.68 0.15 -1.26 -0.80 113.70 122.49 1rgw s SER 77 Ca 0.11 -1.45 -0.01 0.00 0.70 0.00 0.00 55.95 55.31 1rgw s SER 77 Cb -0.19 -2.07 -0.04 0.00 -1.71 0.00 0.00 66.02 62.02 1rgw s SER 77 CO -0.16 -0.59 0.09 -0.76 1.20 0.00 0.00 173.24 173.03 1rgw s LEU 78 N 1.51 3.97 -0.19 3.45 2.01 -1.01 -0.44 118.68 127.98 1rgw s LEU 78 Ca 0.03 0.18 -0.01 0.00 0.01 0.00 0.00 54.13 54.35 1rgw s LEU 78 Cb -0.24 -2.30 0.05 0.00 0.01 0.00 0.00 46.19 43.72 1rgw s LEU 78 CO 0.04 0.28 -0.01 -0.89 1.01 0.00 0.00 176.35 176.77 1rgw s THR 79 N -1.20 0.95 0.22 5.49 2.01 -0.75 -2.46 115.64 119.89 1rgw s THR 79 Ca 0.23 -0.73 0.03 0.00 0.31 0.00 0.00 61.69 61.53 1rgw s THR 79 Cb -0.12 -1.29 -0.05 0.00 0.01 0.00 0.00 72.50 71.05 1rgw s THR 79 CO 0.14 -0.07 0.00 -1.48 -0.69 0.00 0.00 174.62 172.52 1rgw s LEU 80 N 1.68 2.13 0.97 4.42 2.34 -1.18 -0.08 118.68 128.95 1rgw s LEU 80 Ca -0.02 -1.22 -0.13 0.00 0.06 0.00 0.00 54.13 52.83 1rgw s LEU 80 Cb -0.17 -0.20 0.17 0.00 -0.56 0.00 0.00 46.19 45.44 1rgw s LEU 80 CO -0.07 -0.54 1.12 -1.10 -1.06 0.00 0.00 176.35 174.70 1rgw s GLN 81 N -3.89 0.67 -0.01 1.48 -1.52 0.31 -1.50 119.66 115.20 1rgw s GLN 81 Ca 0.28 0.35 0.02 0.00 -1.95 0.00 0.00 55.36 54.06 1rgw s GLN 81 Cb 0.06 -1.78 -0.03 0.00 -0.22 0.00 0.00 33.01 31.04 1rgw s GLN 81 CO 0.08 -2.53 -0.05 0.15 -0.25 0.00 0.00 175.29 172.69 1rgw s LYS 82 N -5.16 2.63 0.00 2.91 3.01 0.34 -4.49 119.74 118.99 1rgw s LYS 82 Ca 0.65 -0.67 0.00 0.00 -1.01 0.00 0.00 55.97 54.94 1rgw s LYS 82 Cb -0.16 -2.55 0.00 0.00 -1.01 0.00 0.00 37.83 34.10 1rgw s LYS 82 CO 0.55 0.62 0.00 0.45 0.51 0.00 0.00 175.35 177.48 1rgw n SER 83 N 1.59 0.00 -4.83 2.83 2.88 -1.26 -4.79 113.62 110.04 1rgw n SER 83 Ca -0.16 0.00 -0.32 0.00 -1.33 0.00 0.00 58.87 57.06 1rgw n SER 83 Cb 0.53 0.00 -0.02 0.00 -0.75 0.00 0.00 64.21 63.96 1rgw n SER 83 CO 0.00 0.00 0.00 -0.54 -1.23 0.00 0.00 175.04 173.27 1rgw s LYS 84 N -0.40 3.77 0.00 -1.46 1.02 -1.26 -5.15 119.74 116.26 1rgw s LYS 84 Ca 0.00 1.07 0.00 0.00 0.02 0.00 0.00 55.97 57.06 1rgw s LYS 84 Cb 0.00 -2.10 0.00 0.00 -0.52 0.00 0.00 37.83 35.21 1rgw s LYS 84 CO 0.00 -0.43 0.00 2.89 -0.92 0.00 0.00 175.35 176.89