#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 3.63 0.06 3.04 0.00 -1.26 -1.85 121.76 125.37 1rgw s ALA 2 Ca 0.00 -0.20 0.01 0.00 0.00 0.00 0.00 51.96 51.76 1rgw s ALA 2 Cb 0.00 -2.45 -0.04 0.00 0.00 0.00 0.00 23.12 20.63 1rgw s ALA 2 CO 0.00 0.49 0.18 1.52 0.00 0.00 0.00 175.76 177.94 1rgw s TYR 3 N -1.42 3.44 -0.01 0.00 1.13 -0.58 -4.91 117.35 115.00 1rgw s TYR 3 Ca 0.36 0.22 0.07 0.00 -1.41 0.00 0.00 57.07 56.31 1rgw s TYR 3 Cb -0.15 -1.73 -0.02 0.00 -1.10 0.00 0.00 41.96 38.96 1rgw s TYR 3 CO 0.19 0.58 -0.24 -1.54 -2.51 0.00 0.00 175.55 172.03 1rgw s SER 4 N -2.44 2.80 -0.09 -0.18 1.04 -1.26 -2.34 113.70 111.24 1rgw s SER 4 Ca 0.33 -0.45 -0.06 0.00 0.48 0.00 0.00 55.95 56.25 1rgw s SER 4 Cb -0.13 -0.30 0.03 0.00 0.10 0.00 0.00 66.02 65.72 1rgw s SER 4 CO 0.26 0.28 0.22 0.54 0.98 0.00 0.00 173.24 175.52 1rgw s VAL 5 N -0.59 -0.02 -0.27 5.02 0.11 -0.76 -5.02 120.40 118.87 1rgw s VAL 5 Ca 0.09 0.07 -0.08 0.00 -2.93 0.00 0.00 61.98 59.13 1rgw s VAL 5 Cb -0.09 -0.32 -0.02 0.00 -1.53 0.00 0.00 36.38 34.41 1rgw s VAL 5 CO -0.01 0.03 0.11 -0.89 -3.33 0.00 0.00 175.10 171.01 1rgw s THR 6 N 0.63 4.49 0.20 5.04 2.01 -1.26 -1.66 115.64 125.08 1rgw s THR 6 Ca -0.04 -0.23 -0.04 0.00 0.31 0.00 0.00 61.69 61.69 1rgw s THR 6 Cb -0.06 -3.17 -0.05 0.00 0.01 0.00 0.00 72.50 69.23 1rgw s THR 6 CO -0.04 0.24 0.44 -0.22 -0.69 0.00 0.00 174.62 174.35 1rgw s LEU 7 N 1.63 4.20 -0.01 4.42 2.96 0.67 -4.88 118.68 127.67 1rgw s LEU 7 Ca 0.06 0.61 -0.05 0.00 -0.22 0.00 0.00 54.13 54.52 1rgw s LEU 7 Cb -0.16 -3.37 -0.04 0.00 0.50 0.00 0.00 46.19 43.12 1rgw s LEU 7 CO 0.05 -0.04 0.23 0.42 -1.32 0.00 0.00 176.35 175.69 1rgw s THR 8 N -1.82 5.36 0.18 3.68 -4.23 -1.26 -2.35 115.64 115.21 1rgw s THR 8 Ca 0.42 0.07 -0.19 0.00 -1.18 0.00 0.00 61.69 60.82 1rgw s THR 8 Cb -0.11 -3.54 0.13 0.00 1.34 0.00 0.00 72.50 70.31 1rgw s THR 8 CO 0.26 0.38 1.62 1.23 -0.54 0.00 0.00 174.62 177.57 1rgw h GLY 9 N 4.04 0.08 -6.53 3.99 0.00 -1.69 -3.42 103.07 99.53 1rgw h GLY 9 Ca -0.50 0.30 -0.57 0.00 0.00 0.00 0.00 47.33 46.56 1rgw h GLY 9 CO 0.66 -0.21 1.00 2.56 0.00 0.00 0.00 176.54 180.55 1rgw s PRO 10 N -6.11 3.71 0.00 4.80 0.04 -1.26 -4.81 135.00 131.36 1rgw s PRO 10 Ca -0.14 0.90 0.00 0.00 0.04 0.00 0.00 61.00 61.80 1rgw s PRO 10 Cb 0.16 -3.95 0.00 0.00 0.04 0.00 0.00 34.50 30.75 1rgw s PRO 10 CO 0.70 -1.39 0.00 0.41 0.04 0.00 0.00 177.00 176.76 1rgw n GLY 11 N 4.80 3.95 3.85 0.56 0.00 -1.26 -5.10 105.19 111.99 1rgw n GLY 11 Ca 0.15 -1.34 -0.32 0.00 0.00 0.00 0.00 46.02 44.51 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 -5.07 3.92 -0.23 1.61 0.04 -1.26 -5.02 135.00 128.99 1rgw s PRO 12 Ca 0.00 0.89 -0.14 0.00 0.04 0.00 0.00 61.00 61.79 1rgw s PRO 12 Cb 0.00 -2.17 -0.04 0.00 0.04 0.00 0.00 34.50 32.33 1rgw s PRO 12 CO 0.00 -0.24 0.31 -1.58 0.04 0.00 0.00 177.00 175.53 1rgw s TRP 13 N -2.60 3.32 -0.98 0.56 0.52 -1.26 -4.24 118.94 114.26 1rgw s TRP 13 Ca 0.58 0.43 -0.03 0.00 0.02 0.00 0.00 56.10 57.10 1rgw s TRP 13 Cb -0.10 -2.46 0.28 0.00 -1.15 0.00 0.00 33.47 30.04 1rgw s TRP 13 CO 0.32 -0.05 1.16 0.41 0.02 0.00 0.00 176.95 178.81 1rgw n GLY 14 N 4.29 4.76 3.47 0.98 0.00 -1.26 -4.95 105.19 112.48 1rgw n GLY 14 Ca -0.10 -2.66 -0.26 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 -2.23 2.40 -0.19 1.61 -0.71 -1.26 -0.53 117.98 117.06 1rgw s PHE 15 Ca 0.32 -0.32 -0.05 0.00 -1.04 0.00 0.00 56.93 55.84 1rgw s PHE 15 Cb 0.02 -1.16 -0.03 0.00 -1.21 0.00 0.00 43.02 40.65 1rgw s PHE 15 CO 0.01 0.54 0.00 1.03 -1.34 0.00 0.00 175.22 175.46 1rgw s ARG 16 N -2.86 3.67 -0.18 1.99 1.81 0.77 -4.93 118.95 119.22 1rgw s ARG 16 Ca 0.23 -0.50 -0.08 0.00 -1.72 0.00 0.00 55.73 53.67 1rgw s ARG 16 Cb -0.08 -3.07 -0.04 0.00 -0.45 0.00 0.00 34.95 31.31 1rgw s ARG 16 CO 0.12 0.08 0.06 -0.51 -0.68 0.00 0.00 175.30 174.38 1rgw s LEU 17 N 0.81 3.83 -0.03 2.53 1.02 -1.26 -0.50 118.68 125.07 1rgw s LEU 17 Ca 0.01 0.08 -0.01 0.00 0.02 0.00 0.00 54.13 54.23 1rgw s LEU 17 Cb -0.14 -1.97 0.03 0.00 0.02 0.00 0.00 46.19 44.13 1rgw s LEU 17 CO 0.02 0.17 0.06 -1.10 0.02 0.00 0.00 176.35 175.53 1rgw s GLN 18 N 0.38 0.02 0.00 1.70 -0.21 -1.20 -4.87 119.66 115.48 1rgw s GLN 18 Ca 0.03 0.21 0.00 0.00 0.02 0.00 0.00 55.36 55.62 1rgw s GLN 18 Cb -0.12 -0.17 0.00 0.00 1.00 0.00 0.00 33.01 33.72 1rgw s GLN 18 CO 0.00 -0.13 0.00 0.41 -2.12 0.00 0.00 175.29 173.45 1rgw n GLY 19 N 3.95 -0.96 0.00 3.09 0.00 -1.26 -4.02 105.19 105.99 1rgw n GLY 19 Ca -0.24 -1.65 0.00 0.00 0.00 0.00 0.00 46.02 44.13 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 -1.07 0.93 0.20 -0.02 0.00 -1.22 -4.48 105.19 99.53 1rgw n GLY 20 Ca 0.00 -0.72 -0.04 0.00 0.00 0.00 0.00 46.02 45.26 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 0.40 0.00 1.61 1.63 -1.74 -1.87 116.57 116.60 1rgw h LYS 21 Ca 0.00 -0.02 0.00 0.00 -0.85 0.00 0.00 60.65 59.78 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 0.00 -0.40 -3.45 0.00 0.00 179.45 175.87 1rgw n ASP 22 N -4.95 0.00 -0.85 4.20 5.75 -1.26 -1.22 116.55 118.21 1rgw n ASP 22 Ca 0.05 -0.97 0.08 0.00 -0.01 0.00 0.00 54.79 53.94 1rgw n ASP 22 Cb 0.17 0.00 0.19 0.00 -1.03 0.00 0.00 41.12 40.46 1rgw n ASP 22 CO 0.00 0.00 0.00 0.49 -0.11 0.00 0.00 177.20 177.58 1rgw n PHE 23 N -0.98 0.55 -0.75 2.11 3.01 -0.89 -4.97 117.46 115.53 1rgw n PHE 23 Ca 0.21 -0.42 0.00 0.00 1.01 0.00 0.00 57.45 58.25 1rgw n PHE 23 Cb 0.10 -0.01 0.00 0.00 -0.01 0.00 0.00 39.48 39.55 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 0.92 -1.29 -4.91 4.37 2.85 -0.36 -4.94 115.26 111.89 1rgw n ASN 24 Ca 0.15 0.00 -0.22 0.00 -0.11 0.00 0.00 54.58 54.40 1rgw n ASN 24 Cb 0.48 -0.21 0.05 0.00 1.24 0.00 0.00 39.78 41.34 1rgw n ASN 24 CO 0.00 0.00 0.00 -0.04 -2.11 0.00 0.00 177.26 175.11 1rgw s MET 25 N -0.25 2.34 0.72 1.20 -1.94 -0.76 -4.96 119.30 115.65 1rgw s MET 25 Ca 0.00 -0.78 -0.11 0.00 -1.71 0.00 0.00 55.69 53.09 1rgw s MET 25 Cb 0.00 -2.42 0.02 0.00 2.01 0.00 0.00 34.83 34.45 1rgw s MET 25 CO 0.00 -0.92 1.08 -1.25 -0.01 0.00 0.00 175.02 173.92 1rgw s PRO 26 N -4.90 2.70 -0.36 2.03 0.04 -1.26 -3.40 135.00 129.85 1rgw s PRO 26 Ca 0.59 0.65 -0.27 0.00 0.04 0.00 0.00 61.00 62.01 1rgw s PRO 26 Cb -0.09 -1.99 -0.06 0.00 0.04 0.00 0.00 34.50 32.39 1rgw s PRO 26 CO 0.40 -1.19 2.33 -0.11 0.04 0.00 0.00 177.00 178.47 1rgw n LEU 27 N -3.14 2.74 -4.29 -3.56 0.00 -1.26 -3.39 117.00 104.10 1rgw n LEU 27 Ca 0.07 -0.16 -0.21 0.00 0.00 0.00 0.00 56.01 55.71 1rgw n LEU 27 Cb 0.56 -1.56 -0.12 0.00 0.00 0.00 0.00 43.42 42.30 1rgw n LEU 27 CO 0.57 -1.14 -0.48 0.42 0.00 0.00 0.00 177.39 176.75 1rgw s THR 28 N 10.31 1.64 0.18 1.96 -4.23 -1.26 -0.95 115.64 123.31 1rgw s THR 28 Ca 1.00 -1.74 0.10 0.00 -1.18 0.00 0.00 61.69 59.88 1rgw s THR 28 Cb -0.27 -1.65 -0.04 0.00 1.34 0.00 0.00 72.50 71.87 1rgw s THR 28 CO 0.31 -0.26 -0.18 -0.63 -0.54 0.00 0.00 174.62 173.32 1rgw s ILE 29 N -1.78 2.71 0.00 2.99 1.01 -0.70 -3.27 121.20 122.15 1rgw s ILE 29 Ca 0.11 -1.86 0.00 0.00 0.00 0.00 0.00 60.65 58.89 1rgw s ILE 29 Cb -0.07 -2.31 0.00 0.00 0.01 0.00 0.00 42.46 40.09 1rgw s ILE 29 CO 0.05 -0.11 0.00 -0.24 0.00 0.00 0.00 174.94 174.64 1rgw n SER 30 N 0.20 0.00 -4.17 3.58 2.88 0.34 -2.58 113.62 113.87 1rgw n SER 30 Ca -0.12 0.00 -0.11 0.00 -1.33 0.00 0.00 58.87 57.31 1rgw n SER 30 Cb 0.56 -0.33 -0.10 0.00 -0.75 0.00 0.00 64.21 63.58 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 -0.91 0.97 0.04 -1.46 3.52 -1.21 -4.52 118.95 115.37 1rgw s ARG 31 Ca 0.00 -1.46 -0.06 0.00 -0.13 0.00 0.00 55.73 54.08 1rgw s ARG 31 Cb 0.00 0.10 -0.05 0.00 -1.56 0.00 0.00 34.95 33.45 1rgw s ARG 31 CO 0.00 -0.22 0.28 0.42 -0.81 0.00 0.00 175.30 174.97 1rgw s ILE 32 N -3.94 5.28 0.04 4.11 1.09 -1.26 -0.16 121.20 126.36 1rgw s ILE 32 Ca 0.24 0.10 -0.30 0.00 -1.10 0.00 0.00 60.65 59.58 1rgw s ILE 32 Cb 0.07 -3.58 -0.04 0.00 -1.06 0.00 0.00 42.46 37.85 1rgw s ILE 32 CO 0.02 0.29 0.98 -0.89 -0.10 0.00 0.00 174.94 175.24 1rgw s THR 33 N -1.38 4.72 0.17 2.92 2.01 0.31 -4.93 115.64 119.46 1rgw s THR 33 Ca 0.31 2.04 -0.33 0.00 0.31 0.00 0.00 61.69 64.02 1rgw s THR 33 Cb -0.13 -4.31 -0.16 0.00 0.01 0.00 0.00 72.50 67.91 1rgw s THR 33 CO 0.19 0.21 1.13 -2.65 -0.69 0.00 0.00 174.62 172.80 1rgw n PRO 34 N 3.53 1.06 -0.34 4.92 -0.02 -1.26 -3.07 135.00 139.81 1rgw n PRO 34 Ca 0.05 0.38 0.00 0.00 -2.02 0.00 0.00 63.50 61.91 1rgw n PRO 34 Cb 0.50 -1.85 0.00 0.00 -0.02 0.00 0.00 33.50 32.13 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 1.97 1.51 3.01 -1.23 0.00 -1.26 -5.03 105.19 104.15 1rgw n GLY 35 Ca 0.15 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.97 1rgw n GLY 35 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1rgw n SER 36 N 0.00 0.52 0.14 1.61 3.41 -1.18 -4.84 113.62 113.29 1rgw n SER 36 Ca 0.00 -1.61 0.01 0.00 -0.26 0.00 0.00 58.87 57.01 1rgw n SER 36 Cb 0.00 -0.66 0.31 0.00 -0.26 0.00 0.00 64.21 63.60 1rgw n SER 36 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 1rgw h LYS 37 N 0.00 0.14 0.00 4.33 6.56 -1.90 -0.33 116.57 125.37 1rgw h LYS 37 Ca -0.30 -0.05 -0.04 0.00 -1.06 0.00 0.00 60.65 59.20 1rgw h LYS 37 Cb 0.94 -0.01 -0.01 0.00 -0.57 0.00 0.00 32.23 32.58 1rgw h LYS 37 CO 0.25 0.46 -0.19 0.00 -2.06 0.00 0.00 179.45 177.92 1rgw h ALA 38 N 1.54 1.44 0.11 3.86 0.00 -1.86 -3.08 119.26 121.27 1rgw h ALA 38 Ca 0.02 -0.17 -0.36 0.00 0.00 0.00 0.00 54.91 54.40 1rgw h ALA 38 Cb 0.66 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.40 1rgw h ALA 38 CO 0.05 0.24 -1.96 0.00 0.00 0.00 0.00 179.25 177.58 1rgw n ALA 39 N -2.39 0.97 -0.14 0.00 0.00 -0.81 -4.42 120.51 113.72 1rgw n ALA 39 Ca -0.02 -0.61 -0.12 0.00 0.00 0.00 0.00 53.44 52.69 1rgw n ALA 39 Cb 0.27 -0.71 -0.01 0.00 0.00 0.00 0.00 19.45 19.00 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 0.06 0.93 0.00 0.00 4.20 -1.01 -3.47 115.11 115.82 1rgw h GLN 40 Ca -0.40 -0.43 0.00 0.00 0.06 0.00 0.00 58.65 57.88 1rgw h GLN 40 Cb 2.03 -0.01 0.00 0.00 0.30 0.00 0.00 27.48 29.80 1rgw h GLN 40 CO 0.09 1.09 0.00 0.45 -0.67 0.00 0.00 178.83 179.79 1rgw n SER 41 N -4.14 0.00 -0.68 1.46 2.88 -1.17 -4.94 113.62 107.03 1rgw n SER 41 Ca -0.01 0.00 0.10 0.00 -1.33 0.00 0.00 58.87 57.63 1rgw n SER 41 Cb 0.48 0.00 0.32 0.00 -0.75 0.00 0.00 64.21 64.25 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 1.89 -2.87 -1.46 6.02 -1.26 -4.95 117.38 114.75 1rgw n GLN 42 Ca 0.00 -1.34 -0.39 0.00 -0.01 0.00 0.00 57.00 55.26 1rgw n GLN 42 Cb 0.00 -1.40 -0.06 0.00 1.02 0.00 0.00 30.24 29.80 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 -1.46 4.54 -0.40 1.08 2.96 -1.26 -4.94 118.68 119.20 1rgw s LEU 43 Ca 0.32 1.78 0.09 0.00 -0.22 0.00 0.00 54.13 56.10 1rgw s LEU 43 Cb 0.18 -3.58 0.28 0.00 0.50 0.00 0.00 46.19 43.56 1rgw s LEU 43 CO 0.26 0.12 0.64 -1.20 -1.32 0.00 0.00 176.35 174.85 1rgw n SER 44 N 1.27 -0.01 -4.55 3.68 7.64 -1.26 -4.69 113.62 115.70 1rgw n SER 44 Ca -0.02 -2.88 -0.37 0.00 1.01 0.00 0.00 58.87 56.61 1rgw n SER 44 Cb 0.49 -0.31 -0.04 0.00 -1.01 0.00 0.00 64.21 63.34 1rgw n SER 44 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1rgw n GLN 45 N 1.06 1.05 0.00 1.43 6.02 -1.26 -4.45 117.38 121.22 1rgw n GLN 45 Ca 0.20 0.03 0.00 0.00 -0.01 0.00 0.00 57.00 57.23 1rgw n GLN 45 Cb 0.58 -3.33 0.00 0.00 1.02 0.00 0.00 30.24 28.52 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 6.03 -0.64 0.53 1.08 0.00 -1.26 -4.22 105.19 106.71 1rgw n GLY 46 Ca 0.38 0.24 -0.01 0.00 0.00 0.00 0.00 46.02 46.63 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 -0.32 -4.63 1.61 -0.08 -1.06 -4.72 116.55 107.35 1rgw n ASP 47 Ca 0.00 -1.22 -0.39 0.00 -1.51 0.00 0.00 54.79 51.67 1rgw n ASP 47 Cb 0.00 0.53 -0.08 0.00 2.34 0.00 0.00 41.12 43.91 1rgw n ASP 47 CO 0.00 0.00 0.00 -0.22 0.12 0.00 0.00 177.20 177.10 1rgw s LEU 48 N 0.00 4.08 -0.12 -2.67 0.20 -1.25 -1.72 118.68 117.20 1rgw s LEU 48 Ca 0.02 0.51 -0.17 0.00 0.69 0.00 0.00 54.13 55.19 1rgw s LEU 48 Cb -0.01 -2.61 -0.04 0.00 -0.43 0.00 0.00 46.19 43.10 1rgw s LEU 48 CO 0.02 -0.22 0.42 -0.69 -0.29 0.00 0.00 176.35 175.58 1rgw s VAL 49 N 2.01 5.20 -0.19 1.68 1.01 -0.12 -0.29 120.40 129.71 1rgw s VAL 49 Ca 0.20 0.83 -0.18 0.00 0.00 0.00 0.00 61.98 62.84 1rgw s VAL 49 Cb -0.15 -3.76 -0.14 0.00 0.00 0.00 0.00 36.38 32.33 1rgw s VAL 49 CO 0.09 0.37 0.09 0.58 0.00 0.00 0.00 175.10 176.24 1rgw h VAL 50 N 4.60 0.63 -3.97 2.92 2.07 -0.80 -3.43 116.25 118.28 1rgw h VAL 50 Ca -0.42 -1.81 -0.35 0.00 0.82 0.00 0.00 66.70 64.94 1rgw h VAL 50 Cb 1.18 1.53 -0.26 0.00 -1.52 0.00 0.00 31.29 32.22 1rgw h VAL 50 CO 0.74 0.21 -0.76 0.00 0.02 0.00 0.00 177.57 177.78 1rgw s ALA 51 N -2.48 0.67 -0.07 1.67 0.00 -0.53 -1.57 121.76 119.45 1rgw s ALA 51 Ca -0.24 -0.50 0.01 0.00 0.00 0.00 0.00 51.96 51.23 1rgw s ALA 51 Cb 0.05 -0.10 0.02 0.00 0.00 0.00 0.00 23.12 23.08 1rgw s ALA 51 CO 0.47 0.11 -0.09 -1.50 0.00 0.00 0.00 175.76 174.76 1rgw s ILE 52 N -0.58 0.90 -0.23 0.00 -1.16 0.46 -1.61 121.20 118.98 1rgw s ILE 52 Ca -0.01 -0.31 0.00 0.00 -0.51 0.00 0.00 60.65 59.82 1rgw s ILE 52 Cb -0.05 -0.86 0.00 0.00 0.61 0.00 0.00 42.46 42.15 1rgw s ILE 52 CO 0.00 0.31 0.00 -0.67 -2.81 0.00 0.00 174.94 171.77 1rgw n ASP 53 N 4.09 -4.95 0.00 4.50 2.03 -0.26 -0.67 116.55 121.29 1rgw n ASP 53 Ca -0.22 0.05 0.00 0.00 0.52 0.00 0.00 54.79 55.15 1rgw n ASP 53 Cb 0.51 -2.64 0.00 0.00 -0.72 0.00 0.00 41.12 38.28 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 -0.48 0.72 3.25 0.27 0.00 -1.25 -4.91 105.19 102.79 1rgw n GLY 54 Ca -0.02 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.69 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 -2.17 1.96 0.47 1.61 1.01 0.15 -5.02 120.40 118.41 1rgw s VAL 55 Ca 0.00 -1.01 -0.21 0.00 0.00 0.00 0.00 61.98 60.76 1rgw s VAL 55 Cb 0.00 -1.66 -0.08 0.00 0.00 0.00 0.00 36.38 34.64 1rgw s VAL 55 CO 0.00 0.55 1.07 0.54 0.00 0.00 0.00 175.10 177.25 1rgw s ASN 56 N -0.12 6.33 0.00 3.32 2.20 -1.26 -0.41 114.94 125.00 1rgw s ASN 56 Ca -0.04 2.03 0.13 0.00 -0.94 0.00 0.00 52.86 54.04 1rgw s ASN 56 Cb -0.13 -2.57 0.78 0.00 -2.00 0.00 0.00 41.25 37.32 1rgw s ASN 56 CO 0.04 -0.79 1.41 0.35 -2.94 0.00 0.00 177.10 175.16 1rgw n THR 57 N -0.77 0.00 -0.30 0.54 -2.24 -0.61 -4.36 114.28 106.55 1rgw n THR 57 Ca 0.08 0.00 0.08 0.00 -2.27 0.00 0.00 64.05 61.95 1rgw n THR 57 Cb 0.51 -0.30 0.20 0.00 -2.10 0.00 0.00 70.33 68.64 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 0.00 -0.46 -0.33 3.42 1.82 -1.92 -1.82 116.42 117.13 1rgw h ASP 58 Ca 0.00 0.24 0.00 0.00 -0.39 0.00 0.00 57.03 56.88 1rgw h ASP 58 Cb 0.00 0.42 0.00 0.00 0.68 0.00 0.00 39.33 40.43 1rgw h ASP 58 CO 0.00 -0.25 0.00 1.07 -1.61 0.00 0.00 179.24 178.45 1rgw n THR 59 N -5.43 1.60 -3.17 2.25 5.66 -1.26 -4.92 114.28 109.02 1rgw n THR 59 Ca 0.17 -1.38 -0.45 0.00 -3.05 0.00 0.00 64.05 59.34 1rgw n THR 59 Cb 0.57 0.16 -0.04 0.00 -1.55 0.00 0.00 70.33 69.47 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 -1.82 3.15 1.11 1.09 -1.94 -0.69 -4.99 119.30 115.22 1rgw s MET 60 Ca 0.33 -1.59 -0.18 0.00 -1.71 0.00 0.00 55.69 52.54 1rgw s MET 60 Cb 0.23 -4.34 0.25 0.00 2.01 0.00 0.00 34.83 32.98 1rgw s MET 60 CO 0.13 -1.48 1.18 0.95 -0.01 0.00 0.00 175.02 175.79 1rgw s THR 61 N 2.13 1.74 0.20 2.05 -4.23 -1.26 -4.43 115.64 111.84 1rgw s THR 61 Ca 0.12 0.00 -0.11 0.00 -1.18 0.00 0.00 61.69 60.52 1rgw s THR 61 Cb -0.22 -2.66 0.13 0.00 1.34 0.00 0.00 72.50 71.09 1rgw s THR 61 CO 0.02 0.00 1.86 -0.74 -0.54 0.00 0.00 174.62 175.23 1rgw h HIS 62 N -2.24 0.85 -0.21 3.99 2.76 -1.91 0.18 115.15 118.57 1rgw h HIS 62 Ca -0.45 0.02 0.00 0.00 -2.20 0.00 0.00 60.37 57.74 1rgw h HIS 62 Cb 1.28 -0.29 -0.01 0.00 1.55 0.00 0.00 27.41 29.94 1rgw h HIS 62 CO -1.71 0.52 0.14 1.25 -1.30 0.00 0.00 177.93 176.83 1rgw h LEU 63 N 0.91 0.24 0.18 0.26 5.85 -1.97 -1.50 115.31 119.27 1rgw h LEU 63 Ca 0.26 -0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.96 1rgw h LEU 63 Cb -0.08 -0.06 0.00 0.00 0.37 0.00 0.00 40.66 40.90 1rgw h LEU 63 CO -0.07 0.17 -0.08 -0.08 -0.34 0.00 0.00 178.44 178.04 1rgw h GLU 64 N 0.28 -0.23 -0.87 1.25 4.81 -1.82 -2.02 114.58 115.99 1rgw h GLU 64 Ca 0.08 0.02 0.05 0.00 -0.13 0.00 0.00 59.36 59.37 1rgw h GLU 64 Cb -0.03 0.05 -0.06 0.00 0.63 0.00 0.00 28.75 29.34 1rgw h GLU 64 CO -0.02 -0.04 0.55 0.00 -0.73 0.00 0.00 179.01 178.77 1rgw h ALA 65 N 0.43 1.17 -0.29 2.92 0.00 -0.66 0.24 119.26 123.07 1rgw h ALA 65 Ca -0.02 -0.02 0.06 0.00 0.00 0.00 0.00 54.91 54.92 1rgw h ALA 65 Cb 0.29 -0.26 -0.05 0.00 0.00 0.00 0.00 17.79 17.77 1rgw h ALA 65 CO 0.04 0.33 -0.07 0.37 0.00 0.00 0.00 179.25 179.93 1rgw h GLN 66 N 1.02 0.01 -0.38 0.00 5.75 -1.27 -1.99 115.11 118.25 1rgw h GLN 66 Ca 0.36 -0.00 -0.02 0.00 -0.15 0.00 0.00 58.65 58.85 1rgw h GLN 66 Cb 0.10 -0.00 -0.02 0.00 1.07 0.00 0.00 27.48 28.64 1rgw h GLN 66 CO -0.15 0.00 0.17 -0.91 -2.65 0.00 0.00 178.83 175.30 1rgw h ASN 67 N 0.01 0.50 0.07 -0.69 2.35 -0.51 -1.97 115.58 115.33 1rgw h ASN 67 Ca 0.14 -0.14 0.00 0.00 -0.55 0.00 0.00 56.30 55.75 1rgw h ASN 67 Cb 0.21 -0.13 -0.01 0.00 0.05 0.00 0.00 38.32 38.44 1rgw h ASN 67 CO -0.29 0.50 -0.07 0.11 -1.65 0.00 0.00 177.43 176.03 1rgw h LYS 68 N 0.47 -0.14 0.21 0.81 1.79 -0.40 -1.35 116.57 117.95 1rgw h LYS 68 Ca 0.13 0.01 0.01 0.00 -2.18 0.00 0.00 60.65 58.61 1rgw h LYS 68 Cb 0.14 0.03 -0.02 0.00 -1.58 0.00 0.00 32.23 30.80 1rgw h LYS 68 CO -0.01 -0.10 -0.23 0.82 -1.08 0.00 0.00 179.45 178.85 1rgw h ILE 69 N -0.15 0.50 0.00 1.86 2.04 -1.42 -3.06 117.51 117.28 1rgw h ILE 69 Ca 0.00 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.86 1rgw h ILE 69 Cb 0.14 0.50 0.00 0.00 -0.74 0.00 0.00 36.82 36.72 1rgw h ILE 69 CO -0.02 0.00 0.00 0.29 0.00 0.00 0.00 178.15 178.42 1rgw n LYS 70 N -5.36 0.75 0.00 2.37 4.01 -0.74 -2.88 118.16 116.30 1rgw n LYS 70 Ca -0.08 0.01 0.06 0.00 -0.51 0.00 0.00 58.31 57.79 1rgw n LYS 70 Cb 0.27 -1.50 -0.05 0.00 -0.51 0.00 0.00 35.03 33.23 1rgw n LYS 70 CO 0.00 0.00 0.00 0.43 -1.11 0.00 0.00 177.40 176.72 1rgw n SER 71 N -1.07 0.74 -4.90 4.39 7.64 -0.52 -4.99 113.62 114.90 1rgw n SER 71 Ca 0.19 -0.87 -0.28 0.00 1.01 0.00 0.00 58.87 58.91 1rgw n SER 71 Cb 0.12 0.88 -0.03 0.00 -1.01 0.00 0.00 64.21 64.17 1rgw n SER 71 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1rgw s ALA 72 N -1.98 3.57 0.18 -0.43 0.00 -1.14 -4.98 121.76 116.97 1rgw s ALA 72 Ca 0.06 -0.52 0.00 0.00 0.00 0.00 0.00 51.96 51.49 1rgw s ALA 72 Cb 0.09 -2.37 0.00 0.00 0.00 0.00 0.00 23.12 20.84 1rgw s ALA 72 CO 0.44 0.15 0.00 -1.13 0.00 0.00 0.00 175.76 175.22 1rgw n SER 73 N -1.14 -1.37 -0.31 0.00 3.41 -1.26 -4.91 113.62 108.04 1rgw n SER 73 Ca -0.01 0.33 0.14 0.00 -0.26 0.00 0.00 58.87 59.07 1rgw n SER 73 Cb 0.54 1.53 0.31 0.00 -0.26 0.00 0.00 64.21 66.33 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 0.30 -2.89 7.33 0.05 -1.89 -2.53 116.97 117.33 1rgw h TYR 74 Ca 0.00 0.05 -0.14 0.00 0.05 0.00 0.00 58.73 58.69 1rgw h TYR 74 Cb 0.00 0.02 -0.25 0.00 1.01 0.00 0.00 36.73 37.51 1rgw h TYR 74 CO 0.00 -0.28 -0.32 0.54 -1.05 0.00 0.00 178.16 177.05 1rgw s ASN 75 N -5.03 -0.36 -0.37 3.88 4.22 -1.26 -4.57 114.94 111.44 1rgw s ASN 75 Ca -0.12 0.70 -0.01 0.00 -2.14 0.00 0.00 52.86 51.29 1rgw s ASN 75 Cb 0.27 0.69 0.10 0.00 1.28 0.00 0.00 41.25 43.59 1rgw s ASN 75 CO 0.77 -0.13 0.12 -0.22 -2.04 0.00 0.00 177.10 175.61 1rgw s LEU 76 N 0.33 4.89 -0.34 3.54 2.96 -0.99 -4.87 118.68 124.19 1rgw s LEU 76 Ca -0.01 -1.95 -0.16 0.00 -0.22 0.00 0.00 54.13 51.78 1rgw s LEU 76 Cb -0.03 -1.75 -0.01 0.00 0.50 0.00 0.00 46.19 44.90 1rgw s LEU 76 CO -0.01 -0.45 0.42 -0.44 -1.32 0.00 0.00 176.35 174.55 1rgw s SER 77 N 1.47 6.24 -0.05 3.68 0.01 -1.26 -0.24 113.70 123.55 1rgw s SER 77 Ca 0.07 -0.14 0.04 0.00 1.31 0.00 0.00 55.95 57.23 1rgw s SER 77 Cb -0.21 -2.23 -0.03 0.00 0.21 0.00 0.00 66.02 63.77 1rgw s SER 77 CO -0.05 -0.39 -0.16 -0.76 0.41 0.00 0.00 173.24 172.29 1rgw s LEU 78 N 2.16 2.66 -0.14 2.44 2.01 -0.67 -1.10 118.68 126.05 1rgw s LEU 78 Ca 0.15 -0.22 -0.02 0.00 0.01 0.00 0.00 54.13 54.04 1rgw s LEU 78 Cb -0.16 -1.53 0.04 0.00 0.01 0.00 0.00 46.19 44.55 1rgw s LEU 78 CO 0.12 0.34 -0.00 -0.89 1.01 0.00 0.00 176.35 176.93 1rgw s THR 79 N -0.72 0.64 0.09 5.49 2.01 -0.63 -1.82 115.64 120.70 1rgw s THR 79 Ca 0.11 -0.32 0.03 0.00 0.31 0.00 0.00 61.69 61.82 1rgw s THR 79 Cb -0.11 -0.92 -0.04 0.00 0.01 0.00 0.00 72.50 71.45 1rgw s THR 79 CO 0.00 0.07 -0.09 -1.48 -0.69 0.00 0.00 174.62 172.43 1rgw s LEU 80 N 1.84 2.41 0.03 4.42 2.34 -0.99 -0.07 118.68 128.66 1rgw s LEU 80 Ca 0.02 -0.83 -0.25 0.00 0.06 0.00 0.00 54.13 53.14 1rgw s LEU 80 Cb -0.15 -0.23 -0.05 0.00 -0.56 0.00 0.00 46.19 45.21 1rgw s LEU 80 CO -0.07 -0.31 0.75 -1.10 -1.06 0.00 0.00 176.35 174.56 1rgw s GLN 81 N -2.89 4.48 -0.48 1.48 -0.21 0.61 -1.53 119.66 121.11 1rgw s GLN 81 Ca 0.05 1.03 -0.29 0.00 0.02 0.00 0.00 55.36 56.17 1rgw s GLN 81 Cb -0.02 -3.37 0.02 0.00 1.00 0.00 0.00 33.01 30.65 1rgw s GLN 81 CO -0.01 0.27 1.24 0.21 -2.12 0.00 0.00 175.29 174.88 1rgw s LYS 82 N 0.01 3.62 -0.11 2.91 2.47 -0.77 -3.96 119.74 123.90 1rgw s LYS 82 Ca 0.38 0.61 0.11 0.00 -1.56 0.00 0.00 55.97 55.51 1rgw s LYS 82 Cb -0.20 -3.97 -0.16 0.00 -1.46 0.00 0.00 37.83 32.04 1rgw s LYS 82 CO 0.22 -1.52 0.06 0.43 0.16 0.00 0.00 175.35 174.71 1rgw n SER 83 N 8.33 1.94 -4.66 1.43 7.64 -1.26 -4.96 113.62 122.07 1rgw n SER 83 Ca 0.13 0.00 -0.43 0.00 1.01 0.00 0.00 58.87 59.58 1rgw n SER 83 Cb 0.49 0.87 -0.02 0.00 -1.01 0.00 0.00 64.21 64.54 1rgw n SER 83 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 1rgw s LYS 84 N -2.35 4.18 0.00 1.43 3.01 -1.26 -5.19 119.74 119.56 1rgw s LYS 84 Ca -0.06 1.83 0.23 0.00 -1.01 0.00 0.00 55.97 56.96 1rgw s LYS 84 Cb 0.04 -3.86 0.18 0.00 -1.01 0.00 0.00 37.83 33.18 1rgw s LYS 84 CO 0.51 -0.80 1.23 -2.13 0.51 0.00 0.00 175.35 174.67