#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 3.68 0.07 -5.12 0.00 -1.26 -0.88 121.76 118.24 1rgw s ALA 2 Ca 0.00 -1.82 0.04 0.00 0.00 0.00 0.00 51.96 50.19 1rgw s ALA 2 Cb 0.00 -0.26 -0.03 0.00 0.00 0.00 0.00 23.12 22.83 1rgw s ALA 2 CO 0.00 -0.17 -0.12 1.52 0.00 0.00 0.00 175.76 176.99 1rgw s TYR 3 N -2.68 1.04 -0.08 0.00 1.13 -0.48 -4.86 117.35 111.42 1rgw s TYR 3 Ca 0.34 -0.51 0.02 0.00 -1.41 0.00 0.00 57.07 55.51 1rgw s TYR 3 Cb 0.04 -0.59 0.02 0.00 -1.10 0.00 0.00 41.96 40.33 1rgw s TYR 3 CO 0.19 0.01 -0.12 0.45 -2.51 0.00 0.00 175.55 173.57 1rgw s SER 4 N -1.84 2.02 -0.01 -0.18 0.15 -1.26 -2.74 113.70 109.84 1rgw s SER 4 Ca -0.03 -0.33 0.02 0.00 0.70 0.00 0.00 55.95 56.31 1rgw s SER 4 Cb -0.09 -0.90 0.00 0.00 -1.71 0.00 0.00 66.02 63.33 1rgw s SER 4 CO 0.01 0.00 -0.06 0.54 1.20 0.00 0.00 173.24 174.94 1rgw s VAL 5 N 0.92 0.51 -0.30 4.45 0.11 -1.05 -4.99 120.40 120.06 1rgw s VAL 5 Ca -0.09 -0.24 -0.09 0.00 -2.93 0.00 0.00 61.98 58.63 1rgw s VAL 5 Cb -0.15 -0.45 -0.01 0.00 -1.53 0.00 0.00 36.38 34.24 1rgw s VAL 5 CO 0.00 0.16 0.13 -0.89 -3.33 0.00 0.00 175.10 171.17 1rgw s THR 6 N 0.07 4.46 0.08 5.04 2.01 -1.26 -2.06 115.64 123.99 1rgw s THR 6 Ca -0.00 -0.42 -0.04 0.00 0.31 0.00 0.00 61.69 61.54 1rgw s THR 6 Cb -0.05 -3.25 -0.05 0.00 0.01 0.00 0.00 72.50 69.16 1rgw s THR 6 CO -0.00 0.11 0.30 -0.22 -0.69 0.00 0.00 174.62 174.12 1rgw s LEU 7 N 1.60 4.32 0.34 4.42 2.96 0.82 -4.84 118.68 128.29 1rgw s LEU 7 Ca 0.05 0.47 0.09 0.00 -0.22 0.00 0.00 54.13 54.52 1rgw s LEU 7 Cb -0.17 -3.05 -0.05 0.00 0.50 0.00 0.00 46.19 43.42 1rgw s LEU 7 CO 0.05 0.14 0.04 0.28 -1.32 0.00 0.00 176.35 175.55 1rgw s THR 8 N -1.53 2.77 0.09 3.68 -1.32 -1.26 -1.01 115.64 117.06 1rgw s THR 8 Ca 0.36 -1.90 -0.23 0.00 -1.21 0.00 0.00 61.69 58.71 1rgw s THR 8 Cb -0.13 -2.84 -0.08 0.00 -1.51 0.00 0.00 72.50 67.94 1rgw s THR 8 CO 0.24 -0.20 1.38 1.23 -2.21 0.00 0.00 174.62 175.06 1rgw h GLY 9 N 1.74 -1.28 -7.28 6.08 0.00 -1.77 -3.45 103.07 97.13 1rgw h GLY 9 Ca -0.43 0.74 -0.52 0.00 0.00 0.00 0.00 47.33 47.11 1rgw h GLY 9 CO 0.66 -0.31 1.33 -4.14 0.00 0.00 0.00 176.54 174.08 1rgw s PRO 10 N -4.86 2.86 0.00 4.80 0.02 -1.26 -4.34 135.00 132.21 1rgw s PRO 10 Ca -0.10 0.92 0.00 0.00 0.02 0.00 0.00 61.00 61.84 1rgw s PRO 10 Cb 0.06 -4.32 0.00 0.00 0.02 0.00 0.00 34.50 30.25 1rgw s PRO 10 CO 0.43 -2.44 0.00 0.41 -0.33 0.00 0.00 177.00 175.07 1rgw n GLY 11 N 5.60 1.46 2.73 0.52 0.00 -1.26 -4.63 105.19 109.60 1rgw n GLY 11 Ca 0.22 -0.62 -0.41 0.00 0.00 0.00 0.00 46.02 45.21 1rgw n GLY 11 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1rgw n PRO 12 N 0.00 2.74 -3.37 1.61 -0.04 -1.26 -3.65 135.00 131.03 1rgw n PRO 12 Ca 0.00 -2.40 -0.23 0.00 -0.04 0.00 0.00 63.50 60.83 1rgw n PRO 12 Cb 0.00 -3.14 0.02 0.00 -0.04 0.00 0.00 33.50 30.34 1rgw n PRO 12 CO 0.00 0.00 0.00 -2.67 -0.04 0.00 0.00 175.50 172.79 1rgw n TRP 13 N 5.91 -1.65 -2.66 0.54 2.14 -1.26 -4.91 117.44 115.55 1rgw n TRP 13 Ca 0.55 0.69 -0.43 0.00 2.07 0.00 0.00 57.50 60.39 1rgw n TRP 13 Cb 0.36 -1.50 0.01 0.00 -0.81 0.00 0.00 31.31 29.37 1rgw n TRP 13 CO 0.00 0.00 0.00 0.41 2.07 0.00 0.00 177.69 180.17 1rgw n GLY 14 N 0.41 5.06 4.01 -1.67 0.00 -1.26 -4.96 105.19 106.78 1rgw n GLY 14 Ca -0.05 -2.40 -0.18 0.00 0.00 0.00 0.00 46.02 43.39 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 -1.47 2.48 -0.18 1.61 -0.71 -1.26 -0.78 117.98 117.66 1rgw s PHE 15 Ca 0.36 -0.43 0.01 0.00 -1.04 0.00 0.00 56.93 55.83 1rgw s PHE 15 Cb 0.08 -2.40 0.02 0.00 -1.21 0.00 0.00 43.02 39.51 1rgw s PHE 15 CO 0.05 -0.66 -0.19 1.03 -1.34 0.00 0.00 175.22 174.11 1rgw s ARG 16 N -4.48 3.04 -0.24 1.99 3.00 0.40 -4.88 118.95 117.77 1rgw s ARG 16 Ca 0.57 -0.81 -0.09 0.00 0.00 0.00 0.00 55.73 55.40 1rgw s ARG 16 Cb -0.09 -2.59 -0.04 0.00 0.00 0.00 0.00 34.95 32.23 1rgw s ARG 16 CO 0.35 -0.17 0.11 -0.51 0.00 0.00 0.00 175.30 175.08 1rgw s LEU 17 N 1.22 3.75 -0.08 2.53 1.02 -1.26 -0.50 118.68 125.37 1rgw s LEU 17 Ca 0.03 -0.06 -0.02 0.00 0.02 0.00 0.00 54.13 54.10 1rgw s LEU 17 Cb -0.14 -2.01 0.04 0.00 0.02 0.00 0.00 46.19 44.10 1rgw s LEU 17 CO -0.10 0.02 0.04 -1.10 0.02 0.00 0.00 176.35 175.23 1rgw s GLN 18 N 1.33 0.19 0.00 1.70 -0.21 -1.19 -4.92 119.66 116.56 1rgw s GLN 18 Ca 0.06 0.19 0.00 0.00 0.02 0.00 0.00 55.36 55.62 1rgw s GLN 18 Cb -0.15 -0.93 0.00 0.00 1.00 0.00 0.00 33.01 32.93 1rgw s GLN 18 CO 0.05 -0.39 0.00 0.41 -2.12 0.00 0.00 175.29 173.24 1rgw n GLY 19 N 5.24 -0.17 0.00 3.09 0.00 -1.26 -3.83 105.19 108.25 1rgw n GLY 19 Ca -0.05 -1.69 0.00 0.00 0.00 0.00 0.00 46.02 44.28 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 -1.27 0.32 -0.02 0.00 -1.22 -3.78 105.19 99.23 1rgw n GLY 20 Ca 0.00 -0.95 0.16 0.00 0.00 0.00 0.00 46.02 45.22 1rgw n GLY 20 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1rgw h LYS 21 N 0.00 0.00 -0.51 1.61 6.56 -1.79 -0.80 116.57 121.64 1rgw h LYS 21 Ca 0.00 0.00 0.09 0.00 -1.06 0.00 0.00 60.65 59.68 1rgw h LYS 21 Cb 0.00 0.00 -0.03 0.00 -0.57 0.00 0.00 32.23 31.63 1rgw h LYS 21 CO 0.00 0.00 0.35 0.22 -2.06 0.00 0.00 179.45 177.96 1rgw h ASP 22 N 0.00 0.26 -0.44 0.86 3.58 -1.93 -1.49 116.42 117.26 1rgw h ASP 22 Ca 0.07 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.53 1rgw h ASP 22 Cb 0.36 -0.05 0.00 0.00 1.72 0.00 0.00 39.33 41.36 1rgw h ASP 22 CO -0.00 0.16 0.00 0.49 -2.88 0.00 0.00 179.24 177.01 1rgw n PHE 23 N -4.46 1.28 -3.47 0.28 3.72 -0.36 -4.95 117.46 109.50 1rgw n PHE 23 Ca 0.08 -0.73 -0.20 0.00 -0.05 0.00 0.00 57.45 56.55 1rgw n PHE 23 Cb 0.37 -0.31 0.08 0.00 -0.94 0.00 0.00 39.48 38.69 1rgw n PHE 23 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 176.76 176.80 1rgw n ASN 24 N 0.27 -4.75 -4.66 4.37 3.02 -0.56 -4.90 115.26 108.05 1rgw n ASN 24 Ca 0.23 -0.53 -0.29 0.00 -0.03 0.00 0.00 54.58 53.95 1rgw n ASN 24 Cb 0.90 -4.81 -0.10 0.00 -0.61 0.00 0.00 39.78 35.16 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 -5.92 2.02 0.83 3.52 -1.94 -0.90 -4.98 119.30 111.93 1rgw s MET 25 Ca 0.37 -2.18 -0.11 0.00 -1.71 0.00 0.00 55.69 52.05 1rgw s MET 25 Cb -0.16 -1.61 0.09 0.00 2.01 0.00 0.00 34.83 35.16 1rgw s MET 25 CO 0.69 -0.13 1.09 -1.25 -0.01 0.00 0.00 175.02 175.41 1rgw s PRO 26 N -3.75 1.80 -0.64 2.03 0.05 -1.26 -3.40 135.00 129.83 1rgw s PRO 26 Ca 0.27 0.97 -0.27 0.00 0.05 0.00 0.00 61.00 62.02 1rgw s PRO 26 Cb 0.08 -1.86 -0.00 0.00 0.05 0.00 0.00 34.50 32.77 1rgw s PRO 26 CO 0.14 -1.90 1.66 -1.17 0.05 0.00 0.00 177.00 175.77 1rgw s LEU 27 N -6.04 3.27 0.18 -3.56 0.20 -1.26 -3.37 118.68 108.10 1rgw s LEU 27 Ca 0.62 0.13 0.09 0.00 0.69 0.00 0.00 54.13 55.66 1rgw s LEU 27 Cb -0.17 -2.61 -0.04 0.00 -0.43 0.00 0.00 46.19 42.94 1rgw s LEU 27 CO 0.56 -2.15 -0.10 0.42 -0.29 0.00 0.00 176.35 174.79 1rgw s THR 28 N 7.81 3.16 0.11 3.68 -4.23 -1.25 -0.60 115.64 124.33 1rgw s THR 28 Ca 0.57 -1.67 0.10 0.00 -1.18 0.00 0.00 61.69 59.51 1rgw s THR 28 Cb -0.11 -2.56 -0.04 0.00 1.34 0.00 0.00 72.50 71.12 1rgw s THR 28 CO 0.20 -0.11 -0.23 -0.63 -0.54 0.00 0.00 174.62 173.31 1rgw s ILE 29 N -1.70 2.49 0.00 2.99 -1.09 -0.96 -3.15 121.20 119.79 1rgw s ILE 29 Ca 0.25 -1.61 0.00 0.00 -2.23 0.00 0.00 60.65 57.06 1rgw s ILE 29 Cb -0.09 -2.11 0.00 0.00 -1.58 0.00 0.00 42.46 38.69 1rgw s ILE 29 CO 0.15 0.13 0.00 -0.24 -1.23 0.00 0.00 174.94 173.75 1rgw n SER 30 N 0.97 0.00 -4.56 3.58 2.88 0.35 -3.43 113.62 113.40 1rgw n SER 30 Ca -0.17 0.00 -0.26 0.00 -1.33 0.00 0.00 58.87 57.11 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 -0.13 -1.23 0.00 0.00 175.04 173.68 1rgw s ARG 31 N 0.00 1.87 0.03 -1.46 3.00 -1.25 -4.43 118.95 116.71 1rgw s ARG 31 Ca 0.00 -2.05 0.01 0.00 0.00 0.00 0.00 55.73 53.69 1rgw s ARG 31 Cb 0.00 -1.38 -0.04 0.00 0.00 0.00 0.00 34.95 33.53 1rgw s ARG 31 CO 0.00 -0.10 0.06 0.42 0.00 0.00 0.00 175.30 175.68 1rgw s ILE 32 N -2.90 4.51 0.04 1.52 1.09 -1.26 -0.46 121.20 123.74 1rgw s ILE 32 Ca 0.35 -0.61 -0.22 0.00 -1.10 0.00 0.00 60.65 59.07 1rgw s ILE 32 Cb 0.09 -3.10 -0.06 0.00 -1.06 0.00 0.00 42.46 38.34 1rgw s ILE 32 CO 0.17 0.26 0.65 -0.89 -0.10 0.00 0.00 174.94 175.03 1rgw s THR 33 N -1.25 4.77 0.76 2.92 2.01 0.04 -4.97 115.64 119.92 1rgw s THR 33 Ca 0.25 1.38 -0.12 0.00 0.31 0.00 0.00 61.69 63.51 1rgw s THR 33 Cb -0.12 -3.99 0.06 0.00 0.01 0.00 0.00 72.50 68.45 1rgw s THR 33 CO 0.16 0.44 1.13 -2.16 -0.69 0.00 0.00 174.62 173.50 1rgw s PRO 34 N -0.45 2.13 0.00 4.92 0.04 -1.26 -3.78 135.00 136.60 1rgw s PRO 34 Ca 0.33 1.39 0.00 0.00 0.04 0.00 0.00 61.00 62.76 1rgw s PRO 34 Cb -0.20 -1.87 0.00 0.00 0.04 0.00 0.00 34.50 32.48 1rgw s PRO 34 CO 0.20 -1.77 0.00 0.41 0.04 0.00 0.00 177.00 175.88 1rgw n GLY 35 N -0.50 2.69 3.85 0.56 0.00 -1.26 -4.98 105.19 105.54 1rgw n GLY 35 Ca 0.11 -0.39 -0.30 0.00 0.00 0.00 0.00 46.02 45.44 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 0.30 4.86 0.50 1.61 0.15 -1.25 -4.81 113.70 115.07 1rgw s SER 36 Ca 0.00 1.17 0.22 0.00 0.70 0.00 0.00 55.95 58.05 1rgw s SER 36 Cb 0.00 -1.91 1.30 0.00 -1.71 0.00 0.00 66.02 63.70 1rgw s SER 36 CO 0.00 -1.72 1.99 0.11 1.20 0.00 0.00 173.24 174.82 1rgw h LYS 37 N -0.92 0.11 -0.93 5.44 1.79 -1.82 0.48 116.57 120.72 1rgw h LYS 37 Ca -0.46 -0.01 0.26 0.00 -2.18 0.00 0.00 60.65 58.26 1rgw h LYS 37 Cb 1.27 -0.02 -0.14 0.00 -1.58 0.00 0.00 32.23 31.76 1rgw h LYS 37 CO 0.62 0.07 0.39 0.00 -1.08 0.00 0.00 179.45 179.44 1rgw h ALA 38 N 1.73 1.54 0.04 3.86 0.00 -1.87 -2.87 119.26 121.69 1rgw h ALA 38 Ca 0.26 0.20 -0.34 0.00 0.00 0.00 0.00 54.91 55.03 1rgw h ALA 38 Cb 0.89 0.22 -0.04 0.00 0.00 0.00 0.00 17.79 18.86 1rgw h ALA 38 CO -0.03 -0.46 -1.89 0.00 0.00 0.00 0.00 179.25 176.86 1rgw n ALA 39 N -2.52 0.98 -0.14 0.00 0.00 0.01 -4.55 120.51 114.28 1rgw n ALA 39 Ca 0.25 -0.71 -0.06 0.00 0.00 0.00 0.00 53.44 52.92 1rgw n ALA 39 Cb 0.77 -0.42 0.03 0.00 0.00 0.00 0.00 19.45 19.83 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 -0.51 0.47 0.00 0.00 1.08 -1.10 -3.46 115.11 111.60 1rgw h GLN 40 Ca -0.47 -0.03 0.00 0.00 -1.45 0.00 0.00 58.65 56.70 1rgw h GLN 40 Cb 1.68 -0.11 0.00 0.00 -0.05 0.00 0.00 27.48 29.01 1rgw h GLN 40 CO -0.13 0.31 0.00 0.45 -0.95 0.00 0.00 178.83 178.51 1rgw n SER 41 N -4.87 0.00 -0.34 1.46 2.88 -1.09 -4.94 113.62 106.71 1rgw n SER 41 Ca 0.03 0.00 0.11 0.00 -1.33 0.00 0.00 58.87 57.67 1rgw n SER 41 Cb 0.09 0.00 0.48 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 1.46 -2.54 -1.46 3.00 -1.26 -4.91 117.38 111.66 1rgw n GLN 42 Ca 0.00 -0.68 -0.41 0.00 -0.01 0.00 0.00 57.00 55.90 1rgw n GLN 42 Cb 0.00 -1.38 -0.04 0.00 0.00 0.00 0.00 30.24 28.82 1rgw n GLN 42 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.06 175.89 1rgw s LEU 43 N -1.64 4.54 -0.43 1.08 2.96 -1.26 -5.01 118.68 118.91 1rgw s LEU 43 Ca 0.32 2.14 0.06 0.00 -0.22 0.00 0.00 54.13 56.43 1rgw s LEU 43 Cb 0.17 -3.61 0.20 0.00 0.50 0.00 0.00 46.19 43.44 1rgw s LEU 43 CO 0.26 -0.12 0.50 -0.24 -1.32 0.00 0.00 176.35 175.43 1rgw n SER 44 N 1.71 -1.16 -4.57 3.68 2.88 -1.26 -4.74 113.62 110.16 1rgw n SER 44 Ca 0.00 -2.62 -0.46 0.00 -1.33 0.00 0.00 58.87 54.46 1rgw n SER 44 Cb 0.46 0.09 -0.04 0.00 -0.75 0.00 0.00 64.21 63.96 1rgw n SER 44 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1rgw n GLN 45 N 2.47 1.80 0.00 -1.46 6.02 -1.26 -4.61 117.38 120.34 1rgw n GLN 45 Ca 0.24 0.54 0.00 0.00 -0.01 0.00 0.00 57.00 57.77 1rgw n GLN 45 Cb 0.52 -2.90 0.00 0.00 1.02 0.00 0.00 30.24 28.87 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 5.71 0.00 0.00 1.08 0.00 -1.26 -4.42 105.19 106.29 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 -4.54 1.61 -0.08 -1.22 -4.74 116.55 107.58 1rgw n ASP 47 Ca 0.00 -0.37 -0.43 0.00 -1.51 0.00 0.00 54.79 52.48 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 4.21 0.03 -2.67 2.01 -1.26 -2.26 118.68 118.74 1rgw s LEU 48 Ca 0.00 -0.18 -0.29 0.00 0.01 0.00 0.00 54.13 53.67 1rgw s LEU 48 Cb 0.00 -2.94 -0.04 0.00 0.01 0.00 0.00 46.19 43.22 1rgw s LEU 48 CO 0.00 -1.02 0.94 -0.69 1.01 0.00 0.00 176.35 176.59 1rgw s VAL 49 N 3.50 4.77 -0.17 -1.59 1.01 0.23 -1.09 120.40 127.06 1rgw s VAL 49 Ca 0.30 1.98 -0.12 0.00 0.00 0.00 0.00 61.98 64.15 1rgw s VAL 49 Cb -0.12 -4.28 -0.07 0.00 0.00 0.00 0.00 36.38 31.90 1rgw s VAL 49 CO 0.22 0.23 -0.27 0.52 0.00 0.00 0.00 175.10 175.80 1rgw n VAL 50 N 3.50 1.25 -4.37 2.92 0.31 0.13 -4.61 118.33 117.45 1rgw n VAL 50 Ca 0.04 -0.12 -0.20 0.00 -0.01 0.00 0.00 64.34 64.05 1rgw n VAL 50 Cb 0.50 -1.91 -0.13 0.00 -0.91 0.00 0.00 33.84 31.39 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 -2.49 1.17 -0.09 3.52 0.00 -0.30 -0.69 121.76 122.88 1rgw s ALA 51 Ca -0.27 -0.81 0.03 0.00 0.00 0.00 0.00 51.96 50.91 1rgw s ALA 51 Cb 0.08 -0.19 0.01 0.00 0.00 0.00 0.00 23.12 23.02 1rgw s ALA 51 CO 0.35 0.22 -0.17 -1.50 0.00 0.00 0.00 175.76 174.67 1rgw s ILE 52 N -0.81 1.54 -0.76 0.00 -1.16 0.41 -1.05 121.20 119.37 1rgw s ILE 52 Ca 0.02 -0.70 0.00 0.00 -0.51 0.00 0.00 60.65 59.46 1rgw s ILE 52 Cb -0.08 -1.37 0.00 0.00 0.61 0.00 0.00 42.46 41.62 1rgw s ILE 52 CO 0.01 0.45 0.00 -0.90 -2.81 0.00 0.00 174.94 171.69 1rgw n ASP 53 N 3.83 -4.43 0.00 4.50 5.68 -0.19 0.05 116.55 125.99 1rgw n ASP 53 Ca -0.21 0.18 0.00 0.00 -0.50 0.00 0.00 54.79 54.26 1rgw n ASP 53 Cb 0.52 -3.27 0.00 0.00 -1.14 0.00 0.00 41.12 37.23 1rgw n ASP 53 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1rgw n GLY 54 N 0.29 0.76 3.35 6.12 0.00 -1.26 -4.92 105.19 109.54 1rgw n GLY 54 Ca -0.07 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.62 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 -2.13 2.82 0.21 1.61 1.01 0.11 -5.03 120.40 119.00 1rgw s VAL 55 Ca 0.00 -0.76 -0.30 0.00 0.00 0.00 0.00 61.98 60.92 1rgw s VAL 55 Cb 0.00 -2.15 -0.09 0.00 0.00 0.00 0.00 36.38 34.14 1rgw s VAL 55 CO 0.00 0.54 1.31 0.54 0.00 0.00 0.00 175.10 177.50 1rgw s ASN 56 N 0.17 6.88 -1.25 3.32 6.03 -1.26 -0.45 114.94 128.39 1rgw s ASN 56 Ca -0.09 2.42 -0.07 0.00 -1.03 0.00 0.00 52.86 54.10 1rgw s ASN 56 Cb -0.15 -2.61 0.03 0.00 -3.03 0.00 0.00 41.25 35.49 1rgw s ASN 56 CO 0.05 -0.53 2.65 0.35 -2.03 0.00 0.00 177.10 177.60 1rgw n THR 57 N 2.54 4.68 0.27 0.54 -2.24 0.13 -4.74 114.28 115.46 1rgw n THR 57 Ca 0.06 -3.55 -0.15 0.00 -2.27 0.00 0.00 64.05 58.13 1rgw n THR 57 Cb 0.43 -2.17 -0.08 0.00 -2.10 0.00 0.00 70.33 66.40 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 4.46 -0.57 -0.09 3.42 3.04 -1.91 -3.31 116.42 121.47 1rgw h ASP 58 Ca 0.70 -0.05 0.00 0.00 -3.24 0.00 0.00 57.03 54.44 1rgw h ASP 58 Cb 0.40 0.15 0.00 0.00 -1.04 0.00 0.00 39.33 38.84 1rgw h ASP 58 CO 1.44 -0.29 0.00 1.07 -2.04 0.00 0.00 179.24 179.42 1rgw n THR 59 N -5.32 0.22 -2.29 1.15 5.66 -1.26 -4.96 114.28 107.48 1rgw n THR 59 Ca -0.11 -0.61 -0.42 0.00 -3.05 0.00 0.00 64.05 59.85 1rgw n THR 59 Cb 0.31 1.07 -0.03 0.00 -1.55 0.00 0.00 70.33 70.13 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 -0.95 4.33 0.58 1.09 -1.94 -1.25 -5.02 119.30 116.15 1rgw s MET 60 Ca 0.15 1.89 -0.00 0.00 -1.71 0.00 0.00 55.69 56.02 1rgw s MET 60 Cb 0.10 -3.48 0.12 0.00 2.01 0.00 0.00 34.83 33.57 1rgw s MET 60 CO 0.14 -0.47 0.80 0.25 -0.01 0.00 0.00 175.02 175.73 1rgw n THR 61 N 4.41 0.00 0.02 2.05 -2.24 -1.26 -4.62 114.28 112.65 1rgw n THR 61 Ca 0.12 -1.25 -0.12 0.00 -2.27 0.00 0.00 64.05 60.53 1rgw n THR 61 Cb 0.44 -1.00 -0.05 0.00 -2.10 0.00 0.00 70.33 67.63 1rgw n THR 61 CO 0.00 0.00 0.00 1.12 -0.57 0.00 0.00 175.07 175.62 1rgw h HIS 62 N -0.57 -1.00 -0.65 4.78 2.07 -1.93 -0.95 115.15 116.89 1rgw h HIS 62 Ca -0.26 0.04 0.10 0.00 -2.85 0.00 0.00 60.37 57.39 1rgw h HIS 62 Cb 0.98 0.45 -0.07 0.00 2.57 0.00 0.00 27.41 31.34 1rgw h HIS 62 CO 0.00 -0.44 0.27 1.25 -3.07 0.00 0.00 177.93 175.95 1rgw h LEU 63 N -0.47 0.31 0.11 6.12 5.85 -1.95 0.83 115.31 126.11 1rgw h LEU 63 Ca 0.08 0.07 -0.00 0.00 0.84 0.00 0.00 57.88 58.87 1rgw h LEU 63 Cb 0.59 0.03 -0.00 0.00 0.37 0.00 0.00 40.66 41.65 1rgw h LEU 63 CO -0.34 0.18 -0.06 -0.33 -0.34 0.00 0.00 178.44 177.55 1rgw h GLU 64 N 0.48 -0.16 -0.36 1.25 5.08 -1.87 0.11 114.58 119.11 1rgw h GLU 64 Ca 0.33 0.01 -0.07 0.00 -1.00 0.00 0.00 59.36 58.63 1rgw h GLU 64 Cb 0.39 0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.66 1rgw h GLU 64 CO -0.30 -0.11 -0.06 0.00 -1.00 0.00 0.00 179.01 177.55 1rgw h ALA 65 N 0.72 1.22 -0.33 3.43 0.00 -0.92 0.10 119.26 123.48 1rgw h ALA 65 Ca -0.01 -0.26 0.02 0.00 0.00 0.00 0.00 54.91 54.66 1rgw h ALA 65 Cb 0.13 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.74 1rgw h ALA 65 CO 0.02 0.51 0.18 0.37 0.00 0.00 0.00 179.25 180.32 1rgw h GLN 66 N 0.56 0.35 -0.41 0.00 4.15 -0.71 -0.72 115.11 118.33 1rgw h GLN 66 Ca 0.11 -0.02 -0.06 0.00 0.77 0.00 0.00 58.65 59.44 1rgw h GLN 66 Cb 0.45 -0.08 -0.02 0.00 0.21 0.00 0.00 27.48 28.04 1rgw h GLN 66 CO 0.02 0.23 -0.01 -0.91 -1.93 0.00 0.00 178.83 176.23 1rgw h ASN 67 N 0.37 0.64 -0.19 -0.69 2.35 -0.23 0.19 115.58 118.02 1rgw h ASN 67 Ca 0.14 -0.14 -0.01 0.00 -0.55 0.00 0.00 56.30 55.74 1rgw h ASN 67 Cb 0.03 -0.17 -0.01 0.00 0.05 0.00 0.00 38.32 38.22 1rgw h ASN 67 CO -0.08 0.72 0.09 0.11 -1.65 0.00 0.00 177.43 176.62 1rgw h LYS 68 N 0.63 0.26 -0.09 0.81 1.79 -0.62 -1.97 116.57 117.39 1rgw h LYS 68 Ca 0.13 -0.04 0.04 0.00 -2.18 0.00 0.00 60.65 58.60 1rgw h LYS 68 Cb 0.41 -0.05 -0.05 0.00 -1.58 0.00 0.00 32.23 30.97 1rgw h LYS 68 CO 0.02 0.28 -0.19 0.82 -1.08 0.00 0.00 179.45 179.29 1rgw h ILE 69 N 0.18 0.52 0.00 1.86 2.04 -0.94 -2.99 117.51 118.18 1rgw h ILE 69 Ca 0.06 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.92 1rgw h ILE 69 Cb 0.10 0.52 0.00 0.00 -0.74 0.00 0.00 36.82 36.70 1rgw h ILE 69 CO -0.01 0.00 0.00 0.29 0.00 0.00 0.00 178.15 178.43 1rgw n LYS 70 N -5.33 0.80 -0.00 2.37 4.01 0.65 -2.34 118.16 118.31 1rgw n LYS 70 Ca -0.03 0.00 0.10 0.00 -0.51 0.00 0.00 58.31 57.87 1rgw n LYS 70 Cb 0.24 -1.31 -0.14 0.00 -0.51 0.00 0.00 35.03 33.31 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 -0.81 0.59 -4.94 4.39 2.88 -0.75 -4.96 113.62 110.02 1rgw n SER 71 Ca 0.12 -0.55 -0.24 0.00 -1.33 0.00 0.00 58.87 56.87 1rgw n SER 71 Cb 0.05 1.44 -0.02 0.00 -0.75 0.00 0.00 64.21 64.93 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 -3.20 3.74 0.00 -1.46 0.00 -0.99 -4.98 121.76 114.87 1rgw s ALA 72 Ca 0.01 -0.93 0.00 0.00 0.00 0.00 0.00 51.96 51.04 1rgw s ALA 72 Cb 0.15 -2.05 0.00 0.00 0.00 0.00 0.00 23.12 21.21 1rgw s ALA 72 CO 0.87 0.07 0.00 0.43 0.00 0.00 0.00 175.76 177.13 1rgw n SER 73 N -1.60 0.00 -0.08 0.00 7.64 -1.26 -4.96 113.62 113.35 1rgw n SER 73 Ca -0.05 0.00 -0.10 0.00 1.01 0.00 0.00 58.87 59.73 1rgw n SER 73 Cb 0.56 0.34 -0.03 0.00 -1.01 0.00 0.00 64.21 64.07 1rgw n SER 73 CO 0.00 0.00 0.00 0.22 -3.01 0.00 0.00 175.04 172.25 1rgw h TYR 74 N 0.00 0.39 -3.02 1.43 3.20 -1.93 -3.06 116.97 113.97 1rgw h TYR 74 Ca 0.00 -0.02 -0.15 0.00 3.14 0.00 0.00 58.73 61.70 1rgw h TYR 74 Cb 0.00 -0.12 -0.25 0.00 1.54 0.00 0.00 36.73 37.90 1rgw h TYR 74 CO 0.00 0.35 -0.37 0.54 -1.64 0.00 0.00 178.16 177.03 1rgw s ASN 75 N -5.60 -0.31 -0.28 -2.11 4.22 -1.26 -4.52 114.94 105.07 1rgw s ASN 75 Ca -0.13 0.59 0.00 0.00 -2.14 0.00 0.00 52.86 51.18 1rgw s ASN 75 Cb 0.09 0.60 0.08 0.00 1.28 0.00 0.00 41.25 43.30 1rgw s ASN 75 CO 0.72 -0.10 0.04 -0.22 -2.04 0.00 0.00 177.10 175.49 1rgw s LEU 76 N 0.18 2.65 -0.27 3.54 2.96 -0.18 -4.89 118.68 122.67 1rgw s LEU 76 Ca -0.00 -1.50 -0.14 0.00 -0.22 0.00 0.00 54.13 52.27 1rgw s LEU 76 Cb -0.02 -1.06 -0.04 0.00 0.50 0.00 0.00 46.19 45.57 1rgw s LEU 76 CO 0.00 -0.34 0.34 -0.44 -1.32 0.00 0.00 176.35 174.59 1rgw s SER 77 N 1.46 6.21 -0.08 3.68 0.01 -1.26 -0.13 113.70 123.59 1rgw s SER 77 Ca 0.04 0.22 0.02 0.00 1.31 0.00 0.00 55.95 57.54 1rgw s SER 77 Cb -0.18 -2.19 -0.02 0.00 0.21 0.00 0.00 66.02 63.83 1rgw s SER 77 CO -0.15 -0.16 -0.13 -0.76 0.41 0.00 0.00 173.24 172.45 1rgw s LEU 78 N 2.01 2.78 -0.23 2.44 2.01 -0.87 -1.02 118.68 125.80 1rgw s LEU 78 Ca 0.13 -0.22 0.02 0.00 0.01 0.00 0.00 54.13 54.07 1rgw s LEU 78 Cb -0.16 -1.59 0.05 0.00 0.01 0.00 0.00 46.19 44.50 1rgw s LEU 78 CO 0.10 0.28 -0.11 -0.89 1.01 0.00 0.00 176.35 176.73 1rgw s THR 79 N -0.32 1.93 0.21 5.49 2.01 -0.21 -2.52 115.64 122.22 1rgw s THR 79 Ca 0.03 -1.31 0.02 0.00 0.31 0.00 0.00 61.69 60.74 1rgw s THR 79 Cb -0.13 -2.00 -0.05 0.00 0.01 0.00 0.00 72.50 70.34 1rgw s THR 79 CO 0.02 0.10 0.04 -1.48 -0.69 0.00 0.00 174.62 172.62 1rgw s LEU 80 N 1.25 1.93 0.76 4.42 2.34 -1.11 0.21 118.68 128.47 1rgw s LEU 80 Ca -0.04 -1.25 -0.10 0.00 0.06 0.00 0.00 54.13 52.79 1rgw s LEU 80 Cb -0.18 -0.03 0.07 0.00 -0.56 0.00 0.00 46.19 45.49 1rgw s LEU 80 CO -0.07 -0.63 1.11 -1.10 -1.06 0.00 0.00 176.35 174.59 1rgw s GLN 81 N -3.96 2.12 -0.98 1.48 -0.21 -0.25 -1.38 119.66 116.48 1rgw s GLN 81 Ca 0.29 -0.01 -0.10 0.00 0.02 0.00 0.00 55.36 55.56 1rgw s GLN 81 Cb 0.07 -2.04 0.25 0.00 1.00 0.00 0.00 33.01 32.28 1rgw s GLN 81 CO 0.08 -1.41 0.95 0.15 -2.12 0.00 0.00 175.29 172.93 1rgw s LYS 82 N -5.43 3.88 -0.14 2.91 -0.14 -0.06 -4.58 119.74 116.18 1rgw s LYS 82 Ca 0.61 -2.93 0.18 0.00 -1.36 0.00 0.00 55.97 52.47 1rgw s LYS 82 Cb -0.11 -4.44 0.30 0.00 -1.68 0.00 0.00 37.83 31.90 1rgw s LYS 82 CO 0.47 -1.26 1.16 0.43 -0.76 0.00 0.00 175.35 175.39 1rgw n SER 83 N 3.15 2.29 -4.70 2.83 7.64 -1.26 -4.91 113.62 118.66 1rgw n SER 83 Ca 0.20 -3.16 -0.43 0.00 1.01 0.00 0.00 58.87 56.49 1rgw n SER 83 Cb 0.42 -0.44 -0.03 0.00 -1.01 0.00 0.00 64.21 63.15 1rgw n SER 83 CO 0.00 0.00 0.00 0.29 -3.01 0.00 0.00 175.04 172.32 1rgw n LYS 84 N -1.41 2.63 0.00 1.43 4.76 -1.26 -5.05 118.16 119.26 1rgw n LYS 84 Ca 0.16 0.95 0.00 0.00 -2.87 0.00 0.00 58.31 56.55 1rgw n LYS 84 Cb 0.64 -2.80 0.00 0.00 -1.84 0.00 0.00 35.03 31.04 1rgw n LYS 84 CO 0.00 0.00 0.00 -2.13 -1.37 0.00 0.00 177.40 173.90