#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 3.73 0.14 3.04 0.00 -1.26 -0.56 121.76 126.85 1rgw s ALA 2 Ca 0.00 -0.91 0.10 0.00 0.00 0.00 0.00 51.96 51.15 1rgw s ALA 2 Cb 0.00 -1.62 -0.04 0.00 0.00 0.00 0.00 23.12 21.46 1rgw s ALA 2 CO 0.00 0.76 -0.22 1.52 0.00 0.00 0.00 175.76 177.82 1rgw s TYR 3 N -1.37 2.42 0.02 0.00 1.13 -0.20 -4.89 117.35 114.45 1rgw s TYR 3 Ca 0.29 -0.32 0.07 0.00 -1.41 0.00 0.00 57.07 55.70 1rgw s TYR 3 Cb -0.12 -1.27 -0.02 0.00 -1.10 0.00 0.00 41.96 39.44 1rgw s TYR 3 CO 0.22 0.39 -0.22 -1.54 -2.51 0.00 0.00 175.55 171.89 1rgw s SER 4 N -2.24 2.56 -0.10 -0.18 1.04 -1.26 -2.63 113.70 110.89 1rgw s SER 4 Ca 0.17 -0.46 -0.07 0.00 0.48 0.00 0.00 55.95 56.07 1rgw s SER 4 Cb -0.10 -0.25 0.04 0.00 0.10 0.00 0.00 66.02 65.81 1rgw s SER 4 CO 0.09 0.22 0.26 0.54 0.98 0.00 0.00 173.24 175.32 1rgw s VAL 5 N -0.66 -0.02 -0.26 5.02 0.11 -1.11 -5.00 120.40 118.49 1rgw s VAL 5 Ca 0.08 0.08 -0.14 0.00 -2.93 0.00 0.00 61.98 59.08 1rgw s VAL 5 Cb -0.09 -0.38 -0.04 0.00 -1.53 0.00 0.00 36.38 34.34 1rgw s VAL 5 CO 0.01 0.03 0.33 -0.89 -3.33 0.00 0.00 175.10 171.25 1rgw s THR 6 N 0.80 5.22 -0.18 5.04 2.01 -1.26 -2.45 115.64 124.82 1rgw s THR 6 Ca -0.05 0.49 -0.09 0.00 0.31 0.00 0.00 61.69 62.35 1rgw s THR 6 Cb -0.07 -3.66 -0.05 0.00 0.01 0.00 0.00 72.50 68.74 1rgw s THR 6 CO -0.05 0.21 0.12 -0.22 -0.69 0.00 0.00 174.62 173.99 1rgw s LEU 7 N 1.80 4.18 0.00 4.42 2.96 0.07 -4.90 118.68 127.21 1rgw s LEU 7 Ca 0.14 0.24 0.00 0.00 -0.22 0.00 0.00 54.13 54.29 1rgw s LEU 7 Cb -0.15 -2.07 0.00 0.00 0.50 0.00 0.00 46.19 44.47 1rgw s LEU 7 CO 0.09 0.22 0.74 1.07 -1.32 0.00 0.00 176.35 177.15 1rgw n THR 8 N 3.28 0.55 -3.09 3.68 5.66 -1.26 -1.47 114.28 121.63 1rgw n THR 8 Ca -0.17 -0.64 -0.44 0.00 -3.05 0.00 0.00 64.05 59.75 1rgw n THR 8 Cb 0.52 0.79 -0.05 0.00 -1.55 0.00 0.00 70.33 70.04 1rgw n THR 8 CO 0.00 0.00 0.00 -0.83 -3.05 0.00 0.00 175.07 171.19 1rgw s GLY 9 N -0.55 1.73 0.07 1.09 0.00 -1.26 -4.67 107.32 103.73 1rgw s GLY 9 Ca 0.00 -2.06 -0.31 0.00 0.00 0.00 0.00 44.72 42.35 1rgw s GLY 9 CO 0.00 1.61 1.58 2.56 0.00 0.00 0.00 173.10 178.85 1rgw s PRO 10 N 2.82 4.22 0.00 2.90 0.04 -1.26 -4.76 135.00 138.96 1rgw s PRO 10 Ca 0.14 2.25 0.00 0.00 0.04 0.00 0.00 61.00 63.43 1rgw s PRO 10 Cb -0.22 -3.51 0.00 0.00 0.04 0.00 0.00 34.50 30.81 1rgw s PRO 10 CO 0.08 -0.67 0.00 0.41 0.04 0.00 0.00 177.00 176.86 1rgw n GLY 11 N 3.87 0.76 3.88 0.56 0.00 -1.26 -5.11 105.19 107.89 1rgw n GLY 11 Ca 0.15 -1.77 -0.30 0.00 0.00 0.00 0.00 46.02 44.10 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 -2.00 2.65 -0.10 1.61 0.04 -1.26 -5.03 135.00 130.91 1rgw s PRO 12 Ca 0.00 0.40 -0.06 0.00 0.04 0.00 0.00 61.00 61.38 1rgw s PRO 12 Cb 0.00 -2.00 -0.04 0.00 0.04 0.00 0.00 34.50 32.49 1rgw s PRO 12 CO 0.00 -1.17 -0.14 0.91 0.04 0.00 0.00 177.00 176.64 1rgw n TRP 13 N -3.09 0.00 0.00 0.56 7.02 -1.26 -4.67 117.44 116.01 1rgw n TRP 13 Ca 0.07 0.00 0.00 0.00 -1.02 0.00 0.00 57.50 56.55 1rgw n TRP 13 Cb 0.58 -0.36 0.00 0.00 -2.42 0.00 0.00 31.31 29.11 1rgw n TRP 13 CO 0.00 0.00 0.00 0.41 -2.02 0.00 0.00 177.69 176.08 1rgw n GLY 14 N 2.37 1.74 3.66 6.99 0.00 -1.26 -0.93 105.19 117.76 1rgw n GLY 14 Ca -0.19 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.60 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 2.69 -0.11 1.61 -0.71 -1.26 -0.42 117.98 117.78 1rgw s PHE 15 Ca 0.00 -0.25 0.02 0.00 -1.04 0.00 0.00 56.93 55.65 1rgw s PHE 15 Cb 0.00 -1.27 -0.02 0.00 -1.21 0.00 0.00 43.02 40.53 1rgw s PHE 15 CO 0.00 0.58 -0.15 1.03 -1.34 0.00 0.00 175.22 175.33 1rgw s ARG 16 N -3.70 3.11 -0.17 1.99 1.81 0.10 -4.90 118.95 117.19 1rgw s ARG 16 Ca 0.32 -0.73 -0.04 0.00 -1.72 0.00 0.00 55.73 53.57 1rgw s ARG 16 Cb -0.06 -2.51 -0.02 0.00 -0.45 0.00 0.00 34.95 31.91 1rgw s ARG 16 CO 0.20 0.30 -0.03 -0.51 -0.68 0.00 0.00 175.30 174.59 1rgw s LEU 17 N 0.10 3.20 -0.16 2.53 1.02 -1.26 -0.11 118.68 124.00 1rgw s LEU 17 Ca -0.07 -0.18 -0.05 0.00 0.02 0.00 0.00 54.13 53.85 1rgw s LEU 17 Cb -0.15 -1.79 0.08 0.00 0.02 0.00 0.00 46.19 44.35 1rgw s LEU 17 CO 0.05 0.12 0.31 -1.10 0.02 0.00 0.00 176.35 175.75 1rgw s GLN 18 N 0.65 0.21 0.00 1.70 -0.21 -1.20 -4.87 119.66 115.94 1rgw s GLN 18 Ca -0.02 0.78 0.00 0.00 0.02 0.00 0.00 55.36 56.14 1rgw s GLN 18 Cb -0.14 -0.04 0.00 0.00 1.00 0.00 0.00 33.01 33.83 1rgw s GLN 18 CO 0.02 -0.32 0.00 0.41 -2.12 0.00 0.00 175.29 173.28 1rgw n GLY 19 N 5.36 0.71 3.89 3.09 0.00 -1.26 -4.25 105.19 112.73 1rgw n GLY 19 Ca -0.07 -1.46 -0.02 0.00 0.00 0.00 0.00 46.02 44.48 1rgw n GLY 19 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1rgw s GLY 20 N -0.54 0.07 0.55 -0.02 0.00 -1.22 -2.90 107.32 103.25 1rgw s GLY 20 Ca 0.00 -0.27 0.30 0.00 0.00 0.00 0.00 44.72 44.76 1rgw s GLY 20 CO 0.00 2.74 1.89 1.70 0.00 0.00 0.00 173.10 179.43 1rgw h LYS 21 N 2.00 0.00 -0.68 2.90 1.63 -1.61 -0.86 116.57 119.95 1rgw h LYS 21 Ca -0.27 0.00 0.06 0.00 -0.85 0.00 0.00 60.65 59.59 1rgw h LYS 21 Cb 1.21 0.00 -0.04 0.00 -0.60 0.00 0.00 32.23 32.80 1rgw h LYS 21 CO 0.35 0.00 0.45 0.22 -3.45 0.00 0.00 179.45 177.02 1rgw h ASP 22 N 0.00 0.63 0.01 4.20 3.58 -1.88 -1.52 116.42 121.43 1rgw h ASP 22 Ca 0.36 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.81 1rgw h ASP 22 Cb 1.56 -0.13 0.00 0.00 1.72 0.00 0.00 39.33 42.48 1rgw h ASP 22 CO -0.00 0.41 -0.04 0.49 -2.88 0.00 0.00 179.24 177.22 1rgw n PHE 23 N -4.47 0.00 -1.78 0.28 3.01 -0.36 -4.90 117.46 109.23 1rgw n PHE 23 Ca 0.10 0.00 -0.10 0.00 1.01 0.00 0.00 57.45 58.46 1rgw n PHE 23 Cb 0.21 -0.01 -0.02 0.00 -0.01 0.00 0.00 39.48 39.65 1rgw n PHE 23 CO 0.00 0.00 0.00 -1.71 1.01 0.00 0.00 176.76 176.06 1rgw n ASN 24 N 0.33 -3.73 -4.98 4.37 5.15 -0.57 -5.02 115.26 110.82 1rgw n ASN 24 Ca 0.17 0.11 -0.20 0.00 -0.60 0.00 0.00 54.58 54.05 1rgw n ASN 24 Cb 0.41 -2.59 0.03 0.00 -0.53 0.00 0.00 39.78 37.10 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 -3.75 2.68 0.71 1.20 -1.94 -1.00 -4.96 119.30 112.25 1rgw s MET 25 Ca 0.00 -0.88 -0.13 0.00 -1.71 0.00 0.00 55.69 52.96 1rgw s MET 25 Cb 0.00 -2.58 0.03 0.00 2.01 0.00 0.00 34.83 34.29 1rgw s MET 25 CO 0.00 -0.53 1.11 -1.25 -0.01 0.00 0.00 175.02 174.34 1rgw s PRO 26 N -4.62 2.49 -0.56 2.03 0.04 -1.26 -3.43 135.00 129.69 1rgw s PRO 26 Ca 0.55 1.36 -0.28 0.00 0.04 0.00 0.00 61.00 62.67 1rgw s PRO 26 Cb -0.10 -1.91 0.02 0.00 0.04 0.00 0.00 34.50 32.55 1rgw s PRO 26 CO 0.37 -1.49 1.33 -1.17 0.04 0.00 0.00 177.00 176.07 1rgw s LEU 27 N -5.30 3.43 0.05 -3.56 0.20 -1.26 -3.42 118.68 108.82 1rgw s LEU 27 Ca 0.66 0.26 0.08 0.00 0.69 0.00 0.00 54.13 55.82 1rgw s LEU 27 Cb -0.20 -3.13 -0.03 0.00 -0.43 0.00 0.00 46.19 42.39 1rgw s LEU 27 CO 0.47 -1.60 -0.21 0.42 -0.29 0.00 0.00 176.35 175.14 1rgw s THR 28 N 5.58 2.56 -0.04 3.68 -4.23 -1.14 -1.10 115.64 120.94 1rgw s THR 28 Ca 0.49 -1.31 -0.03 0.00 -1.18 0.00 0.00 61.69 59.66 1rgw s THR 28 Cb -0.10 -2.07 -0.04 0.00 1.34 0.00 0.00 72.50 71.64 1rgw s THR 28 CO 0.26 0.31 0.12 -0.63 -0.54 0.00 0.00 174.62 174.14 1rgw s ILE 29 N -0.91 5.08 0.00 2.99 -1.09 -0.75 -3.23 121.20 123.28 1rgw s ILE 29 Ca 0.14 -0.16 0.00 0.00 -2.23 0.00 0.00 60.65 58.40 1rgw s ILE 29 Cb -0.10 -3.29 0.00 0.00 -1.58 0.00 0.00 42.46 37.49 1rgw s ILE 29 CO 0.05 0.44 0.00 -0.24 -1.23 0.00 0.00 174.94 173.96 1rgw n SER 30 N 1.42 0.00 -3.97 3.58 2.88 0.84 -3.11 113.62 115.26 1rgw n SER 30 Ca -0.15 0.13 -0.08 0.00 -1.33 0.00 0.00 58.87 57.44 1rgw n SER 30 Cb 0.53 -0.28 -0.09 0.00 -0.75 0.00 0.00 64.21 63.62 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 -0.56 0.63 0.21 -1.46 3.52 -1.22 -4.70 118.95 115.38 1rgw s ARG 31 Ca 0.00 -0.94 -0.22 0.00 -0.13 0.00 0.00 55.73 54.44 1rgw s ARG 31 Cb 0.00 0.24 -0.08 0.00 -1.56 0.00 0.00 34.95 33.55 1rgw s ARG 31 CO 0.00 -0.16 0.76 0.42 -0.81 0.00 0.00 175.30 175.51 1rgw s ILE 32 N -3.25 4.48 0.04 4.11 1.09 -1.26 -0.73 121.20 125.68 1rgw s ILE 32 Ca 0.01 1.46 -0.20 0.00 -1.10 0.00 0.00 60.65 60.82 1rgw s ILE 32 Cb 0.03 -3.96 -0.06 0.00 -1.06 0.00 0.00 42.46 37.41 1rgw s ILE 32 CO -0.08 0.31 0.58 -0.89 -0.10 0.00 0.00 174.94 174.76 1rgw s THR 33 N -1.41 4.81 0.88 2.92 2.01 0.44 -4.95 115.64 120.35 1rgw s THR 33 Ca 0.41 1.23 -0.11 0.00 0.31 0.00 0.00 61.69 63.53 1rgw s THR 33 Cb -0.19 -3.91 0.12 0.00 0.01 0.00 0.00 72.50 68.53 1rgw s THR 33 CO 0.23 0.50 1.10 -2.16 -0.69 0.00 0.00 174.62 173.59 1rgw s PRO 34 N -0.71 1.33 0.00 4.92 0.04 -1.26 -3.91 135.00 135.41 1rgw s PRO 34 Ca 0.30 1.08 0.00 0.00 0.04 0.00 0.00 61.00 62.41 1rgw s PRO 34 Cb -0.19 -1.80 0.00 0.00 0.04 0.00 0.00 34.50 32.55 1rgw s PRO 34 CO 0.18 -2.26 0.00 0.41 0.04 0.00 0.00 177.00 175.37 1rgw n GLY 35 N -0.72 2.93 3.80 0.56 0.00 -1.26 -4.99 105.19 105.51 1rgw n GLY 35 Ca 0.08 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.87 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 -1.68 4.69 0.30 1.61 0.15 -1.25 -5.01 113.70 112.50 1rgw s SER 36 Ca 0.00 -0.94 0.05 0.00 0.70 0.00 0.00 55.95 55.76 1rgw s SER 36 Cb 0.00 -0.52 0.79 0.00 -1.71 0.00 0.00 66.02 64.58 1rgw s SER 36 CO 0.00 -0.59 1.67 0.11 1.20 0.00 0.00 173.24 175.63 1rgw h LYS 37 N 1.26 0.31 -0.85 5.44 6.56 -1.78 -0.28 116.57 127.22 1rgw h LYS 37 Ca -0.42 -0.02 0.35 0.00 -1.06 0.00 0.00 60.65 59.50 1rgw h LYS 37 Cb 1.26 -0.07 -0.15 0.00 -0.57 0.00 0.00 32.23 32.69 1rgw h LYS 37 CO 0.65 0.21 0.43 0.00 -2.06 0.00 0.00 179.45 178.67 1rgw n ALA 38 N -2.53 0.85 1.01 3.86 0.00 -0.11 -1.69 120.51 121.90 1rgw n ALA 38 Ca 0.24 0.87 0.11 0.00 0.00 0.00 0.00 53.44 54.65 1rgw n ALA 38 Cb 0.72 -0.85 -0.02 0.00 0.00 0.00 0.00 19.45 19.30 1rgw n ALA 38 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1rgw n ALA 39 N -2.42 4.23 -0.08 0.00 0.00 -0.12 -4.53 120.51 117.59 1rgw n ALA 39 Ca 0.32 -0.57 -0.15 0.00 0.00 0.00 0.00 53.44 53.03 1rgw n ALA 39 Cb 1.07 -0.83 -0.12 0.00 0.00 0.00 0.00 19.45 19.57 1rgw n ALA 39 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 1rgw h GLN 40 N 0.71 0.00 0.00 0.00 4.15 -1.34 -3.50 115.11 115.13 1rgw h GLN 40 Ca 0.00 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.42 1rgw h GLN 40 Cb 0.57 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.26 1rgw h GLN 40 CO 0.00 0.96 0.00 -1.13 -1.93 0.00 0.00 178.83 176.73 1rgw n SER 41 N -4.58 0.00 -0.11 -0.69 3.41 -1.24 -4.95 113.62 105.46 1rgw n SER 41 Ca -0.14 0.00 0.14 0.00 -0.26 0.00 0.00 58.87 58.60 1rgw n SER 41 Cb 0.50 0.00 0.52 0.00 -0.26 0.00 0.00 64.21 64.97 1rgw n SER 41 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1rgw n GLN 42 N 0.00 0.53 -2.07 4.33 1.13 -1.26 -4.89 117.38 115.15 1rgw n GLN 42 Ca 0.00 -0.22 -0.42 0.00 -1.94 0.00 0.00 57.00 54.43 1rgw n GLN 42 Cb 0.00 -1.50 -0.03 0.00 0.11 0.00 0.00 30.24 28.83 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 -2.62 4.38 -0.39 1.08 2.96 -1.26 -4.99 118.68 117.83 1rgw s LEU 43 Ca 0.24 2.48 0.03 0.00 -0.22 0.00 0.00 54.13 56.65 1rgw s LEU 43 Cb 0.19 -3.60 0.16 0.00 0.50 0.00 0.00 46.19 43.45 1rgw s LEU 43 CO 0.52 -0.71 0.33 -0.55 -1.32 0.00 0.00 176.35 174.63 1rgw s SER 44 N 0.95 1.64 -0.41 3.68 0.15 -1.26 -4.69 113.70 113.76 1rgw s SER 44 Ca 0.65 -2.48 -0.27 0.00 0.70 0.00 0.00 55.95 54.56 1rgw s SER 44 Cb -0.40 -0.10 -0.05 0.00 -1.71 0.00 0.00 66.02 63.76 1rgw s SER 44 CO 0.33 -0.22 2.20 -1.10 1.20 0.00 0.00 173.24 175.65 1rgw s GLN 45 N 0.64 2.62 0.00 5.44 -0.21 -1.26 -4.61 119.66 122.28 1rgw s GLN 45 Ca 0.26 1.47 0.00 0.00 0.02 0.00 0.00 55.36 57.11 1rgw s GLN 45 Cb -0.08 -4.45 0.00 0.00 1.00 0.00 0.00 33.01 29.49 1rgw s GLN 45 CO -0.10 -2.69 0.00 0.41 -2.12 0.00 0.00 175.29 170.79 1rgw n GLY 46 N 5.82 0.00 0.00 3.09 0.00 -1.26 -4.27 105.19 108.57 1rgw n GLY 46 Ca 0.31 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.33 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 -4.53 1.61 2.03 -1.18 -4.81 116.55 109.67 1rgw n ASP 47 Ca 0.00 -0.22 -0.42 0.00 0.52 0.00 0.00 54.79 54.66 1rgw n ASP 47 Cb 0.00 0.00 -0.03 0.00 -0.72 0.00 0.00 41.12 40.37 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 3.77 -0.09 -2.67 2.01 -1.26 -1.81 118.68 118.63 1rgw s LEU 48 Ca 0.00 -0.35 -0.30 0.00 0.01 0.00 0.00 54.13 53.49 1rgw s LEU 48 Cb 0.00 -2.79 -0.02 0.00 0.01 0.00 0.00 46.19 43.39 1rgw s LEU 48 CO 0.00 -1.46 1.05 -0.69 1.01 0.00 0.00 176.35 176.26 1rgw s VAL 49 N 4.63 4.65 -0.05 -1.59 1.01 -0.26 -2.18 120.40 126.61 1rgw s VAL 49 Ca 0.33 1.93 -0.02 0.00 0.00 0.00 0.00 61.98 64.23 1rgw s VAL 49 Cb -0.11 -4.24 -0.01 0.00 0.00 0.00 0.00 36.38 32.02 1rgw s VAL 49 CO 0.18 0.01 -0.03 0.58 0.00 0.00 0.00 175.10 175.84 1rgw h VAL 50 N 5.07 0.00 -4.23 2.92 2.07 -0.26 -3.42 116.25 118.39 1rgw h VAL 50 Ca -0.32 -0.40 -0.69 0.00 0.82 0.00 0.00 66.70 66.11 1rgw h VAL 50 Cb 1.15 0.00 -0.25 0.00 -1.52 0.00 0.00 31.29 30.67 1rgw h VAL 50 CO 0.86 0.00 -0.85 0.00 0.02 0.00 0.00 177.57 177.60 1rgw s ALA 51 N -2.85 2.37 -0.10 1.67 0.00 -0.54 -1.13 121.76 121.18 1rgw s ALA 51 Ca -0.03 -1.21 -0.00 0.00 0.00 0.00 0.00 51.96 50.72 1rgw s ALA 51 Cb 0.00 -0.60 0.02 0.00 0.00 0.00 0.00 23.12 22.55 1rgw s ALA 51 CO 0.04 0.55 -0.07 -1.50 0.00 0.00 0.00 175.76 174.78 1rgw s ILE 52 N -0.81 0.95 -0.63 0.00 2.07 0.99 -1.15 121.20 122.62 1rgw s ILE 52 Ca 0.12 -0.26 -0.03 0.00 -1.41 0.00 0.00 60.65 59.07 1rgw s ILE 52 Cb -0.10 -0.97 0.03 0.00 0.13 0.00 0.00 42.46 41.54 1rgw s ILE 52 CO 0.02 0.35 0.11 -0.67 -1.91 0.00 0.00 174.94 172.84 1rgw n ASP 53 N 4.80 -2.33 0.00 4.50 2.03 -0.27 -0.83 116.55 124.46 1rgw n ASP 53 Ca -0.14 0.17 0.00 0.00 0.52 0.00 0.00 54.79 55.34 1rgw n ASP 53 Cb 0.50 -2.04 0.00 0.00 -0.72 0.00 0.00 41.12 38.86 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 -0.72 0.47 3.31 0.27 0.00 -1.24 -4.84 105.19 102.43 1rgw n GLY 54 Ca -0.04 0.00 -0.32 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 -2.16 2.59 0.47 1.61 1.01 -0.01 -5.00 120.40 118.92 1rgw s VAL 55 Ca 0.00 -0.83 -0.24 0.00 0.00 0.00 0.00 61.98 60.91 1rgw s VAL 55 Cb 0.00 -2.04 -0.07 0.00 0.00 0.00 0.00 36.38 34.26 1rgw s VAL 55 CO 0.00 0.54 1.34 0.54 0.00 0.00 0.00 175.10 177.52 1rgw s ASN 56 N 0.30 5.82 0.00 3.32 2.20 -1.26 -0.01 114.94 125.31 1rgw s ASN 56 Ca -0.14 2.71 -0.04 0.00 -0.94 0.00 0.00 52.86 54.46 1rgw s ASN 56 Cb -0.17 -2.64 -0.17 0.00 -2.00 0.00 0.00 41.25 36.28 1rgw s ASN 56 CO 0.07 -1.19 2.62 0.35 -2.94 0.00 0.00 177.10 176.01 1rgw n THR 57 N -0.43 2.09 0.10 0.54 -2.24 -0.28 -4.65 114.28 109.41 1rgw n THR 57 Ca 0.07 -1.00 -0.12 0.00 -2.27 0.00 0.00 64.05 60.72 1rgw n THR 57 Cb 0.44 -1.80 -0.05 0.00 -2.10 0.00 0.00 70.33 66.82 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 3.57 -0.65 0.00 3.42 3.58 -1.90 -3.33 116.42 121.11 1rgw h ASP 58 Ca 0.12 0.08 0.00 0.00 0.42 0.00 0.00 57.03 57.65 1rgw h ASP 58 Cb 1.06 0.25 0.00 0.00 1.72 0.00 0.00 39.33 42.36 1rgw h ASP 58 CO 0.27 -0.31 -0.25 1.07 -2.88 0.00 0.00 179.24 177.14 1rgw n THR 59 N -5.35 0.46 -2.90 2.25 5.66 -1.26 -5.05 114.28 108.08 1rgw n THR 59 Ca -0.06 -0.53 -0.40 0.00 -3.05 0.00 0.00 64.05 60.00 1rgw n THR 59 Cb 0.27 0.47 -0.05 0.00 -1.55 0.00 0.00 70.33 69.46 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 -0.65 4.55 0.55 1.09 -1.94 -1.25 -4.93 119.30 116.72 1rgw s MET 60 Ca 0.06 1.18 0.09 0.00 -1.71 0.00 0.00 55.69 55.31 1rgw s MET 60 Cb 0.05 -3.38 0.07 0.00 2.01 0.00 0.00 34.83 33.59 1rgw s MET 60 CO 0.01 0.24 0.70 0.95 -0.01 0.00 0.00 175.02 176.90 1rgw s THR 61 N 0.05 2.17 0.18 2.05 -4.23 -1.26 -3.58 115.64 111.02 1rgw s THR 61 Ca 0.41 -1.09 -0.14 0.00 -1.18 0.00 0.00 61.69 59.69 1rgw s THR 61 Cb -0.21 -2.25 0.09 0.00 1.34 0.00 0.00 72.50 71.47 1rgw s THR 61 CO 0.25 0.00 1.71 1.12 -0.54 0.00 0.00 174.62 177.16 1rgw h HIS 62 N 0.34 0.07 -0.40 3.99 2.07 -1.92 0.07 115.15 119.37 1rgw h HIS 62 Ca -0.32 0.03 0.01 0.00 -2.85 0.00 0.00 60.37 57.24 1rgw h HIS 62 Cb 1.29 0.04 -0.02 0.00 2.57 0.00 0.00 27.41 31.28 1rgw h HIS 62 CO 0.52 -0.04 0.25 1.25 -3.07 0.00 0.00 177.93 176.84 1rgw h LEU 63 N 0.17 0.43 -0.41 6.12 5.85 -1.96 -0.33 115.31 125.17 1rgw h LEU 63 Ca 0.22 -0.01 -0.02 0.00 0.84 0.00 0.00 57.88 58.91 1rgw h LEU 63 Cb 0.30 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.21 1rgw h LEU 63 CO -0.32 0.31 0.18 -0.08 -0.34 0.00 0.00 178.44 178.18 1rgw h GLU 64 N 0.51 0.61 -0.81 1.25 4.81 -1.86 -1.56 114.58 117.53 1rgw h GLU 64 Ca 0.15 -0.10 -0.03 0.00 -0.13 0.00 0.00 59.36 59.25 1rgw h GLU 64 Cb -0.04 -0.10 -0.04 0.00 0.63 0.00 0.00 28.75 29.20 1rgw h GLU 64 CO -0.05 0.55 0.41 0.00 -0.73 0.00 0.00 179.01 179.20 1rgw h ALA 65 N 1.02 1.05 -0.52 2.92 0.00 -0.91 0.10 119.26 122.92 1rgw h ALA 65 Ca 0.14 -0.15 0.08 0.00 0.00 0.00 0.00 54.91 54.98 1rgw h ALA 65 Cb 0.16 -0.32 -0.06 0.00 0.00 0.00 0.00 17.79 17.57 1rgw h ALA 65 CO -0.01 0.59 0.16 0.37 0.00 0.00 0.00 179.25 180.36 1rgw h GLN 66 N 1.15 0.31 -0.34 0.00 5.75 -0.96 -1.18 115.11 119.84 1rgw h GLN 66 Ca 0.28 -0.02 -0.08 0.00 -0.15 0.00 0.00 58.65 58.68 1rgw h GLN 66 Cb 0.09 -0.07 -0.02 0.00 1.07 0.00 0.00 27.48 28.55 1rgw h GLN 66 CO -0.04 0.21 -0.14 -0.91 -2.65 0.00 0.00 178.83 175.30 1rgw h ASN 67 N 0.32 0.58 0.17 -0.69 2.35 -0.53 -0.03 115.58 117.74 1rgw h ASN 67 Ca 0.26 -0.16 -0.01 0.00 -0.55 0.00 0.00 56.30 55.83 1rgw h ASN 67 Cb 0.31 -0.16 0.00 0.00 0.05 0.00 0.00 38.32 38.53 1rgw h ASN 67 CO -0.29 0.74 -0.08 0.11 -1.65 0.00 0.00 177.43 176.27 1rgw h LYS 68 N 0.54 -0.22 -0.39 0.81 1.79 -0.41 -2.72 116.57 115.97 1rgw h LYS 68 Ca 0.09 0.01 0.08 0.00 -2.18 0.00 0.00 60.65 58.66 1rgw h LYS 68 Cb 0.55 0.05 -0.09 0.00 -1.58 0.00 0.00 32.23 31.16 1rgw h LYS 68 CO 0.03 -0.05 -0.27 0.82 -1.08 0.00 0.00 179.45 178.90 1rgw h ILE 69 N -0.34 0.30 0.00 1.86 2.04 -1.18 -2.80 117.51 117.38 1rgw h ILE 69 Ca -0.02 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.84 1rgw h ILE 69 Cb 0.27 0.30 0.00 0.00 -0.74 0.00 0.00 36.82 36.65 1rgw h ILE 69 CO 0.04 0.00 0.00 0.29 0.00 0.00 0.00 178.15 178.48 1rgw n LYS 70 N -5.40 0.24 0.00 2.37 4.01 -0.03 -2.63 118.16 116.71 1rgw n LYS 70 Ca 0.01 0.13 0.11 0.00 -0.51 0.00 0.00 58.31 58.05 1rgw n LYS 70 Cb 0.32 -1.50 0.11 0.00 -0.51 0.00 0.00 35.03 33.45 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 -1.26 0.72 -4.77 4.39 2.88 -1.03 -4.94 113.62 109.61 1rgw n SER 71 Ca 0.08 -0.57 -0.23 0.00 -1.33 0.00 0.00 58.87 56.82 1rgw n SER 71 Cb 0.12 0.54 -0.05 0.00 -0.75 0.00 0.00 64.21 64.07 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 -2.99 3.46 0.00 -1.46 0.00 -1.08 -4.99 121.76 114.70 1rgw s ALA 72 Ca 0.10 -1.44 0.00 0.00 0.00 0.00 0.00 51.96 50.62 1rgw s ALA 72 Cb 0.17 -1.17 0.00 0.00 0.00 0.00 0.00 23.12 22.12 1rgw s ALA 72 CO 0.76 0.31 0.00 -1.13 0.00 0.00 0.00 175.76 175.70 1rgw n SER 73 N -0.91 0.00 -0.04 0.00 3.41 -1.26 -4.85 113.62 109.97 1rgw n SER 73 Ca -0.08 0.00 -0.18 0.00 -0.26 0.00 0.00 58.87 58.35 1rgw n SER 73 Cb 0.57 0.00 -0.13 0.00 -0.26 0.00 0.00 64.21 64.39 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 0.18 -3.45 7.33 -1.99 -1.85 -3.36 116.97 113.83 1rgw h TYR 74 Ca 0.00 -0.13 -0.36 0.00 2.00 0.00 0.00 58.73 60.24 1rgw h TYR 74 Cb 0.00 -0.01 -0.35 0.00 2.00 0.00 0.00 36.73 38.38 1rgw h TYR 74 CO 0.00 1.27 -0.75 1.21 -0.00 0.00 0.00 178.16 179.89 1rgw s ASN 75 N -6.64 0.66 -0.31 3.88 2.47 -1.26 -4.50 114.94 109.24 1rgw s ASN 75 Ca -0.20 -0.03 0.02 0.00 0.42 0.00 0.00 52.86 53.06 1rgw s ASN 75 Cb 0.01 -0.26 0.09 0.00 -1.45 0.00 0.00 41.25 39.64 1rgw s ASN 75 CO 0.71 -0.12 0.03 -0.22 -3.72 0.00 0.00 177.10 173.78 1rgw s LEU 76 N 1.20 3.59 -0.30 3.21 2.96 -0.54 -4.81 118.68 123.98 1rgw s LEU 76 Ca -0.07 -1.78 -0.10 0.00 -0.22 0.00 0.00 54.13 51.96 1rgw s LEU 76 Cb -0.13 -1.34 -0.02 0.00 0.50 0.00 0.00 46.19 45.20 1rgw s LEU 76 CO -0.02 -0.35 0.16 -0.55 -1.32 0.00 0.00 176.35 174.27 1rgw s SER 77 N 1.20 5.63 -0.13 3.68 0.15 -1.26 -0.75 113.70 122.22 1rgw s SER 77 Ca 0.06 -0.34 -0.02 0.00 0.70 0.00 0.00 55.95 56.35 1rgw s SER 77 Cb -0.19 -2.03 -0.02 0.00 -1.71 0.00 0.00 66.02 62.07 1rgw s SER 77 CO -0.12 -0.14 -0.07 -0.76 1.20 0.00 0.00 173.24 173.35 1rgw s LEU 78 N 1.66 3.05 -0.27 3.45 2.01 -1.02 -1.12 118.68 126.44 1rgw s LEU 78 Ca 0.06 -0.18 0.02 0.00 0.01 0.00 0.00 54.13 54.04 1rgw s LEU 78 Cb -0.16 -1.71 0.07 0.00 0.01 0.00 0.00 46.19 44.39 1rgw s LEU 78 CO 0.07 0.19 -0.06 -0.89 1.01 0.00 0.00 176.35 176.67 1rgw s THR 79 N 0.19 1.98 0.26 5.49 2.01 -0.30 -2.74 115.64 122.54 1rgw s THR 79 Ca -0.04 -1.63 0.01 0.00 0.31 0.00 0.00 61.69 60.34 1rgw s THR 79 Cb -0.14 -2.20 -0.05 0.00 0.01 0.00 0.00 72.50 70.12 1rgw s THR 79 CO 0.04 -0.16 0.11 -1.48 -0.69 0.00 0.00 174.62 172.44 1rgw s LEU 80 N 1.16 1.60 0.79 4.42 2.34 -1.08 0.50 118.68 128.42 1rgw s LEU 80 Ca -0.05 -1.42 -0.11 0.00 0.06 0.00 0.00 54.13 52.61 1rgw s LEU 80 Cb -0.19 0.09 0.07 0.00 -0.56 0.00 0.00 46.19 45.59 1rgw s LEU 80 CO -0.06 -0.78 1.09 -1.10 -1.06 0.00 0.00 176.35 174.44 1rgw s GLN 81 N -4.00 2.12 -0.05 1.48 -1.52 -0.93 -1.03 119.66 115.73 1rgw s GLN 81 Ca 0.37 0.96 -0.30 0.00 -1.95 0.00 0.00 55.36 54.44 1rgw s GLN 81 Cb 0.07 -1.90 -0.04 0.00 -0.22 0.00 0.00 33.01 30.92 1rgw s GLN 81 CO 0.14 -1.68 1.33 0.21 -0.25 0.00 0.00 175.29 175.04 1rgw s LYS 82 N -4.98 4.29 -1.01 2.91 2.47 0.28 -4.72 119.74 118.98 1rgw s LYS 82 Ca 0.61 1.84 -0.23 0.00 -1.56 0.00 0.00 55.97 56.62 1rgw s LYS 82 Cb -0.16 -3.63 -0.01 0.00 -1.46 0.00 0.00 37.83 32.56 1rgw s LYS 82 CO 0.56 -0.58 1.78 0.45 0.16 0.00 0.00 175.35 177.72 1rgw s SER 83 N 1.88 5.68 -0.16 1.43 0.15 -1.26 -4.72 113.70 116.69 1rgw s SER 83 Ca 0.60 -1.21 0.01 0.00 0.70 0.00 0.00 55.95 56.05 1rgw s SER 83 Cb -0.28 -2.57 0.02 0.00 -1.71 0.00 0.00 66.02 61.48 1rgw s SER 83 CO 0.23 -2.29 -0.18 -0.54 1.20 0.00 0.00 173.24 171.66 1rgw s LYS 84 N 6.08 2.72 0.00 5.44 1.02 -1.26 -5.17 119.74 128.57 1rgw s LYS 84 Ca 0.61 -0.73 0.00 0.00 0.02 0.00 0.00 55.97 55.88 1rgw s LYS 84 Cb -0.03 -2.37 0.00 0.00 -0.52 0.00 0.00 37.83 34.91 1rgw s LYS 84 CO -0.01 -0.20 0.21 0.54 -0.92 0.00 0.00 175.35 174.97