#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 3.84 0.07 3.17 0.00 -1.26 -1.74 121.76 125.83 1rgw s ALA 2 Ca 0.00 -0.98 0.06 0.00 0.00 0.00 0.00 51.96 51.04 1rgw s ALA 2 Cb 0.00 -1.93 -0.04 0.00 0.00 0.00 0.00 23.12 21.15 1rgw s ALA 2 CO 0.00 0.27 -0.10 1.52 0.00 0.00 0.00 175.76 177.45 1rgw s TYR 3 N -2.01 2.75 -0.01 0.00 1.13 0.00 -4.92 117.35 114.29 1rgw s TYR 3 Ca 0.37 -0.14 0.03 0.00 -1.41 0.00 0.00 57.07 55.93 1rgw s TYR 3 Cb -0.10 -1.48 -0.03 0.00 -1.10 0.00 0.00 41.96 39.25 1rgw s TYR 3 CO 0.31 0.39 -0.10 -1.54 -2.51 0.00 0.00 175.55 172.09 1rgw s SER 4 N -1.90 4.37 -0.21 -0.18 1.04 -1.26 -2.14 113.70 113.42 1rgw s SER 4 Ca 0.19 -0.18 -0.15 0.00 0.48 0.00 0.00 55.95 56.30 1rgw s SER 4 Cb -0.11 -0.97 0.06 0.00 0.10 0.00 0.00 66.02 65.10 1rgw s SER 4 CO 0.11 0.31 0.54 0.54 0.98 0.00 0.00 173.24 175.72 1rgw s VAL 5 N -0.90 -0.01 -0.21 5.02 0.11 -0.32 -5.01 120.40 119.09 1rgw s VAL 5 Ca 0.15 0.03 -0.07 0.00 -2.93 0.00 0.00 61.98 59.16 1rgw s VAL 5 Cb -0.11 -0.78 -0.03 0.00 -1.53 0.00 0.00 36.38 33.93 1rgw s VAL 5 CO 0.05 0.01 0.06 -0.89 -3.33 0.00 0.00 175.10 171.00 1rgw s THR 6 N 1.00 4.52 -0.06 5.04 2.01 -1.26 -0.99 115.64 125.90 1rgw s THR 6 Ca -0.06 -0.12 0.02 0.00 0.31 0.00 0.00 61.69 61.85 1rgw s THR 6 Cb -0.06 -3.07 -0.03 0.00 0.01 0.00 0.00 72.50 69.36 1rgw s THR 6 CO -0.09 0.40 -0.10 -0.22 -0.69 0.00 0.00 174.62 173.92 1rgw s LEU 7 N 0.94 2.99 0.16 4.42 2.96 0.88 -4.91 118.68 126.12 1rgw s LEU 7 Ca 0.04 -0.10 0.09 0.00 -0.22 0.00 0.00 54.13 53.94 1rgw s LEU 7 Cb -0.14 -1.64 -0.04 0.00 0.50 0.00 0.00 46.19 44.87 1rgw s LEU 7 CO 0.03 0.35 -0.20 0.28 -1.32 0.00 0.00 176.35 175.49 1rgw s THR 8 N -0.73 1.92 -5.00 3.68 -1.32 -1.26 -0.33 115.64 112.60 1rgw s THR 8 Ca 0.11 -1.91 0.00 0.00 -1.21 0.00 0.00 61.69 58.69 1rgw s THR 8 Cb -0.11 -1.87 0.00 0.00 -1.51 0.00 0.00 72.50 69.01 1rgw s THR 8 CO 0.01 -0.25 0.00 0.61 -2.21 0.00 0.00 174.62 172.78 1rgw n GLY 9 N 0.36 -1.22 0.08 6.08 0.00 -0.80 -5.02 105.19 104.67 1rgw n GLY 9 Ca -0.14 -1.27 -0.15 0.00 0.00 0.00 0.00 46.02 44.47 1rgw n GLY 9 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1rgw h PRO 10 N 0.44 0.11 0.00 1.61 0.13 -1.96 -3.41 132.00 128.92 1rgw h PRO 10 Ca 0.00 -0.13 0.00 0.00 -0.87 0.00 0.00 66.00 65.00 1rgw h PRO 10 Cb 0.00 0.04 0.00 0.00 0.13 0.00 0.00 31.00 31.17 1rgw h PRO 10 CO 0.00 0.93 0.00 0.41 -0.23 0.00 0.00 178.00 179.11 1rgw n GLY 11 N 1.22 -1.41 3.57 1.56 0.00 -1.26 -4.89 105.19 103.98 1rgw n GLY 11 Ca -0.10 0.53 -0.40 0.00 0.00 0.00 0.00 46.02 46.05 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 0.00 3.60 0.09 1.61 0.04 -1.26 -4.86 135.00 134.23 1rgw s PRO 12 Ca 0.00 -1.41 -0.34 0.00 0.04 0.00 0.00 61.00 59.29 1rgw s PRO 12 Cb 0.00 -5.40 -0.15 0.00 0.04 0.00 0.00 34.50 28.99 1rgw s PRO 12 CO 0.00 -2.43 1.58 -1.49 0.04 0.00 0.00 177.00 174.70 1rgw h TRP 13 N 9.02 -1.22 0.00 0.56 4.06 -1.97 -3.42 115.95 122.97 1rgw h TRP 13 Ca 0.29 0.01 0.00 0.00 2.06 0.00 0.00 58.89 61.25 1rgw h TRP 13 Cb 0.95 0.48 0.00 0.00 -1.00 0.00 0.00 29.16 29.59 1rgw h TRP 13 CO 1.33 -0.60 0.00 0.41 -3.56 0.00 0.00 178.44 176.02 1rgw n GLY 14 N -1.52 1.00 3.30 1.49 0.00 -1.26 -0.47 105.19 107.73 1rgw n GLY 14 Ca -0.11 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.75 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 -1.23 1.52 -0.06 1.61 -0.71 -1.26 -0.99 117.98 116.86 1rgw s PHE 15 Ca 0.00 -0.64 0.05 0.00 -1.04 0.00 0.00 56.93 55.30 1rgw s PHE 15 Cb 0.00 -0.73 -0.00 0.00 -1.21 0.00 0.00 43.02 41.07 1rgw s PHE 15 CO 0.00 0.24 -0.22 1.03 -1.34 0.00 0.00 175.22 174.93 1rgw s ARG 16 N -3.63 2.40 -0.24 1.99 1.81 -1.24 -4.99 118.95 115.05 1rgw s ARG 16 Ca 0.20 -0.79 -0.04 0.00 -1.72 0.00 0.00 55.73 53.37 1rgw s ARG 16 Cb 0.00 -1.98 -0.00 0.00 -0.45 0.00 0.00 34.95 32.52 1rgw s ARG 16 CO 0.04 0.28 -0.01 -0.51 -0.68 0.00 0.00 175.30 174.42 1rgw s LEU 17 N 0.05 3.16 -0.06 2.53 1.02 -1.26 0.05 118.68 124.16 1rgw s LEU 17 Ca -0.08 -0.48 -0.00 0.00 0.02 0.00 0.00 54.13 53.59 1rgw s LEU 17 Cb -0.14 -1.77 0.02 0.00 0.02 0.00 0.00 46.19 44.32 1rgw s LEU 17 CO 0.04 -0.06 -0.03 -1.10 0.02 0.00 0.00 176.35 175.22 1rgw s GLN 18 N 1.48 0.81 0.00 1.70 -0.21 -1.13 -4.93 119.66 117.38 1rgw s GLN 18 Ca 0.05 -0.02 0.00 0.00 0.02 0.00 0.00 55.36 55.40 1rgw s GLN 18 Cb -0.15 -0.99 0.00 0.00 1.00 0.00 0.00 33.01 32.87 1rgw s GLN 18 CO -0.02 -0.20 0.00 0.41 -2.12 0.00 0.00 175.29 173.36 1rgw n GLY 19 N 4.65 1.76 3.63 3.09 0.00 -1.26 -3.96 105.19 113.10 1rgw n GLY 19 Ca -0.15 -1.77 -0.03 0.00 0.00 0.00 0.00 46.02 44.06 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 -0.32 -0.16 0.52 -0.02 0.00 -1.23 -4.36 107.32 101.75 1rgw s GLY 20 Ca 0.00 2.06 0.23 0.00 0.00 0.00 0.00 44.72 47.01 1rgw s GLY 20 CO 0.00 0.74 2.00 1.70 0.00 0.00 0.00 173.10 177.54 1rgw h LYS 21 N 2.03 0.05 0.00 2.90 1.63 -1.56 -2.05 116.57 119.57 1rgw h LYS 21 Ca -0.06 -0.00 -0.00 0.00 -0.85 0.00 0.00 60.65 59.74 1rgw h LYS 21 Cb 1.15 -0.01 -0.00 0.00 -0.60 0.00 0.00 32.23 32.77 1rgw h LYS 21 CO 0.21 0.03 -0.01 0.22 -3.45 0.00 0.00 179.45 176.45 1rgw h ASP 22 N 0.05 0.00 -0.37 4.20 3.58 -1.90 -1.29 116.42 120.70 1rgw h ASP 22 Ca 0.24 0.00 -0.11 0.00 0.42 0.00 0.00 57.03 57.57 1rgw h ASP 22 Cb 0.88 0.00 -0.07 0.00 1.72 0.00 0.00 39.33 41.87 1rgw h ASP 22 CO -0.01 0.01 0.02 0.49 -2.88 0.00 0.00 179.24 176.87 1rgw n PHE 23 N -3.12 1.22 -1.31 0.28 3.01 -0.79 -4.95 117.46 111.80 1rgw n PHE 23 Ca -0.00 -1.24 -0.11 0.00 1.01 0.00 0.00 57.45 57.12 1rgw n PHE 23 Cb 0.26 -0.44 -0.05 0.00 -0.01 0.00 0.00 39.48 39.24 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 -0.77 -4.51 -4.83 4.37 5.15 -0.49 -4.94 115.26 109.25 1rgw n ASN 24 Ca 0.29 0.26 -0.26 0.00 -0.60 0.00 0.00 54.58 54.27 1rgw n ASN 24 Cb 1.03 -2.94 -0.05 0.00 -0.53 0.00 0.00 39.78 37.29 1rgw n ASN 24 CO 0.00 0.00 0.00 -0.32 1.40 0.00 0.00 177.26 178.34 1rgw s MET 25 N -2.77 3.01 0.84 1.20 1.75 -1.13 -4.96 119.30 117.23 1rgw s MET 25 Ca 0.00 -0.80 -0.11 0.00 -1.25 0.00 0.00 55.69 53.52 1rgw s MET 25 Cb 0.00 -2.72 0.10 0.00 2.84 0.00 0.00 34.83 35.05 1rgw s MET 25 CO 0.00 0.50 1.09 -1.25 -0.65 0.00 0.00 175.02 174.71 1rgw s PRO 26 N -3.08 1.71 -0.50 4.11 0.04 -1.26 -2.23 135.00 133.79 1rgw s PRO 26 Ca 0.32 0.80 -0.26 0.00 0.04 0.00 0.00 61.00 61.89 1rgw s PRO 26 Cb -0.10 -1.86 -0.07 0.00 0.04 0.00 0.00 34.50 32.50 1rgw s PRO 26 CO 0.24 -1.92 2.42 -0.11 0.04 0.00 0.00 177.00 177.68 1rgw n LEU 27 N -3.66 2.29 -4.38 -3.56 0.00 -1.26 -3.55 117.00 102.87 1rgw n LEU 27 Ca 0.07 -0.49 -0.25 0.00 0.00 0.00 0.00 56.01 55.35 1rgw n LEU 27 Cb 0.55 -1.57 -0.12 0.00 0.00 0.00 0.00 43.42 42.29 1rgw n LEU 27 CO 0.56 -1.55 -0.51 0.42 0.00 0.00 0.00 177.39 176.31 1rgw s THR 28 N 12.12 2.10 0.16 1.96 -4.23 -1.25 -1.29 115.64 125.21 1rgw s THR 28 Ca 0.99 -1.95 0.10 0.00 -1.18 0.00 0.00 61.69 59.66 1rgw s THR 28 Cb -0.20 -1.97 -0.04 0.00 1.34 0.00 0.00 72.50 71.62 1rgw s THR 28 CO 0.27 -0.18 -0.21 -0.63 -0.54 0.00 0.00 174.62 173.32 1rgw s ILE 29 N -1.76 2.57 0.00 2.99 -1.09 -0.23 -2.84 121.20 120.84 1rgw s ILE 29 Ca 0.18 -1.79 0.00 0.00 -2.23 0.00 0.00 60.65 56.81 1rgw s ILE 29 Cb -0.07 -2.21 0.00 0.00 -1.58 0.00 0.00 42.46 38.60 1rgw s ILE 29 CO 0.08 -0.02 0.00 -0.24 -1.23 0.00 0.00 174.94 173.54 1rgw n SER 30 N 0.51 0.00 -3.81 3.58 2.88 0.11 -3.14 113.62 113.75 1rgw n SER 30 Ca -0.14 0.00 -0.13 0.00 -1.33 0.00 0.00 58.87 57.27 1rgw n SER 30 Cb 0.54 0.00 -0.14 0.00 -0.75 0.00 0.00 64.21 63.86 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 0.06 0.33 -1.46 3.00 -1.26 -4.55 118.95 115.07 1rgw s ARG 31 Ca 0.00 0.19 -0.28 0.00 -1.00 0.00 0.00 55.73 54.64 1rgw s ARG 31 Cb 0.00 -0.08 -0.09 0.00 0.00 0.00 0.00 34.95 34.78 1rgw s ARG 31 CO 0.00 -0.08 1.14 0.42 0.00 0.00 0.00 175.30 176.77 1rgw s ILE 32 N 0.55 3.34 -0.21 4.11 1.09 -1.26 -3.70 121.20 125.11 1rgw s ILE 32 Ca -0.04 1.26 -0.29 0.00 -1.10 0.00 0.00 60.65 60.48 1rgw s ILE 32 Cb -0.06 -3.77 0.00 0.00 -1.06 0.00 0.00 42.46 37.58 1rgw s ILE 32 CO -0.02 0.23 1.09 -0.89 -0.10 0.00 0.00 174.94 175.25 1rgw s THR 33 N -1.27 4.59 0.00 2.92 2.01 -0.16 -4.99 115.64 118.74 1rgw s THR 33 Ca 0.49 1.92 0.00 0.00 0.31 0.00 0.00 61.69 64.41 1rgw s THR 33 Cb -0.31 -4.24 0.00 0.00 0.01 0.00 0.00 72.50 67.96 1rgw s THR 33 CO 0.40 -0.17 0.00 -2.65 -0.69 0.00 0.00 174.62 171.52 1rgw n PRO 34 N 6.37 0.00 -0.99 4.92 -0.02 -1.26 -2.77 135.00 141.26 1rgw n PRO 34 Ca 0.12 0.00 -0.12 0.00 -2.02 0.00 0.00 63.50 61.48 1rgw n PRO 34 Cb 0.46 0.00 0.20 0.00 -0.02 0.00 0.00 33.50 34.14 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 0.00 4.60 2.71 -1.23 0.00 -1.26 -4.67 105.19 105.34 1rgw n GLY 35 Ca 0.00 -1.14 -0.18 0.00 0.00 0.00 0.00 46.02 44.69 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 -1.03 0.52 0.01 1.61 2.88 -1.11 -4.80 113.62 111.70 1rgw n SER 36 Ca 0.44 -1.58 0.02 0.00 -1.33 0.00 0.00 58.87 56.42 1rgw n SER 36 Cb 1.33 -0.58 0.35 0.00 -0.75 0.00 0.00 64.21 64.56 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 0.50 -1.41 -1.46 1.63 -1.76 0.34 116.57 114.41 1rgw h LYS 37 Ca -0.27 -0.08 0.41 0.00 -0.85 0.00 0.00 60.65 59.87 1rgw h LYS 37 Cb 0.84 -0.09 -0.07 0.00 -0.60 0.00 0.00 32.23 32.32 1rgw h LYS 37 CO 0.23 0.47 1.00 0.00 -3.45 0.00 0.00 179.45 177.70 1rgw h ALA 38 N 1.60 3.24 0.01 5.00 0.00 -1.05 -2.64 119.26 125.42 1rgw h ALA 38 Ca 0.12 -0.03 -0.37 0.00 0.00 0.00 0.00 54.91 54.63 1rgw h ALA 38 Cb 0.20 0.11 -0.07 0.00 0.00 0.00 0.00 17.79 18.03 1rgw h ALA 38 CO -0.00 -1.67 -2.35 0.00 0.00 0.00 0.00 179.25 175.22 1rgw n ALA 39 N -2.77 1.45 -0.22 0.00 0.00 0.07 -4.28 120.51 114.75 1rgw n ALA 39 Ca 0.32 -1.19 0.01 0.00 0.00 0.00 0.00 53.44 52.58 1rgw n ALA 39 Cb 1.45 -0.23 0.12 0.00 0.00 0.00 0.00 19.45 20.80 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 0.00 0.46 0.00 0.00 1.08 -1.05 -3.43 115.11 112.18 1rgw h GLN 40 Ca -0.53 -0.03 0.00 0.00 -1.45 0.00 0.00 58.65 56.64 1rgw h GLN 40 Cb 2.11 -0.10 0.00 0.00 -0.05 0.00 0.00 27.48 29.43 1rgw h GLN 40 CO -0.00 0.31 0.00 0.45 -0.95 0.00 0.00 178.83 178.63 1rgw n SER 41 N -4.95 0.00 -0.51 1.46 2.88 -1.25 -4.93 113.62 106.33 1rgw n SER 41 Ca 0.10 0.00 0.09 0.00 -1.33 0.00 0.00 58.87 57.73 1rgw n SER 41 Cb 0.28 0.00 0.34 0.00 -0.75 0.00 0.00 64.21 64.08 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 1.66 -2.44 -1.46 1.13 -1.26 -4.91 117.38 110.10 1rgw n GLN 42 Ca 0.00 -1.00 -0.42 0.00 -1.94 0.00 0.00 57.00 53.64 1rgw n GLN 42 Cb 0.00 -1.35 -0.03 0.00 0.11 0.00 0.00 30.24 28.97 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 -1.44 4.37 -0.49 1.08 2.96 -1.26 -4.95 118.68 118.95 1rgw s LEU 43 Ca 0.29 1.99 0.07 0.00 -0.22 0.00 0.00 54.13 56.26 1rgw s LEU 43 Cb 0.15 -3.58 0.23 0.00 0.50 0.00 0.00 46.19 43.50 1rgw s LEU 43 CO 0.23 -0.46 0.56 -1.20 -1.32 0.00 0.00 176.35 174.15 1rgw n SER 44 N 3.99 1.30 -4.56 3.68 7.64 -1.26 -4.45 113.62 119.96 1rgw n SER 44 Ca 0.09 -2.90 -0.40 0.00 1.01 0.00 0.00 58.87 56.68 1rgw n SER 44 Cb 0.47 -0.64 -0.03 0.00 -1.01 0.00 0.00 64.21 62.99 1rgw n SER 44 CO 0.00 0.00 0.00 -1.58 -3.01 0.00 0.00 175.04 170.45 1rgw s GLN 45 N -1.39 2.80 0.00 1.43 0.74 -1.26 -4.41 119.66 117.57 1rgw s GLN 45 Ca 0.35 0.82 0.00 0.00 0.05 0.00 0.00 55.36 56.58 1rgw s GLN 45 Cb 0.13 -4.34 0.00 0.00 1.10 0.00 0.00 33.01 29.90 1rgw s GLN 45 CO -0.10 -2.52 0.00 0.41 -0.55 0.00 0.00 175.29 172.53 1rgw n GLY 46 N 5.62 0.00 0.00 2.59 0.00 -1.26 -4.53 105.19 107.61 1rgw n GLY 46 Ca 0.21 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.23 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 -4.60 116.55 107.73 1rgw n ASP 47 Ca 0.00 -0.56 -0.43 0.00 -1.51 0.00 0.00 54.79 52.29 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 -0.22 0.12 0.00 0.00 177.20 177.10 1rgw s LEU 48 N 0.00 4.13 -0.07 -2.67 0.20 -1.26 -1.06 118.68 117.95 1rgw s LEU 48 Ca 0.00 0.17 -0.25 0.00 0.69 0.00 0.00 54.13 54.73 1rgw s LEU 48 Cb 0.00 -3.06 -0.03 0.00 -0.43 0.00 0.00 46.19 42.67 1rgw s LEU 48 CO 0.00 -0.88 0.79 -0.69 -0.29 0.00 0.00 176.35 175.29 1rgw s VAL 49 N 3.34 4.97 -0.15 1.68 1.01 -0.41 -0.36 120.40 130.48 1rgw s VAL 49 Ca 0.33 1.63 -0.12 0.00 0.00 0.00 0.00 61.98 63.81 1rgw s VAL 49 Cb -0.12 -4.13 -0.08 0.00 0.00 0.00 0.00 36.38 32.05 1rgw s VAL 49 CO 0.21 0.19 0.02 0.58 0.00 0.00 0.00 175.10 176.09 1rgw h VAL 50 N 4.85 0.36 -3.91 2.92 2.07 -0.65 -3.43 116.25 118.46 1rgw h VAL 50 Ca -0.39 -1.39 -0.17 0.00 0.82 0.00 0.00 66.70 65.57 1rgw h VAL 50 Cb 1.19 0.80 -0.21 0.00 -1.52 0.00 0.00 31.29 31.54 1rgw h VAL 50 CO 0.77 0.12 -0.67 0.00 0.02 0.00 0.00 177.57 177.80 1rgw s ALA 51 N -2.57 0.06 -0.04 1.67 0.00 -0.49 -1.71 121.76 118.68 1rgw s ALA 51 Ca -0.16 -0.50 0.01 0.00 0.00 0.00 0.00 51.96 51.31 1rgw s ALA 51 Cb 0.02 0.14 0.02 0.00 0.00 0.00 0.00 23.12 23.30 1rgw s ALA 51 CO 0.31 -0.16 -0.06 -1.50 0.00 0.00 0.00 175.76 174.35 1rgw s ILE 52 N -1.37 0.62 -0.81 0.00 2.07 0.32 -0.98 121.20 121.04 1rgw s ILE 52 Ca -0.15 -0.19 0.00 0.00 -1.41 0.00 0.00 60.65 58.90 1rgw s ILE 52 Cb -0.09 -0.61 0.00 0.00 0.13 0.00 0.00 42.46 41.89 1rgw s ILE 52 CO -0.01 0.23 0.00 -0.67 -1.91 0.00 0.00 174.94 172.59 1rgw n ASP 53 N 3.87 -5.08 0.00 4.50 2.03 -0.61 -0.17 116.55 121.08 1rgw n ASP 53 Ca -0.24 0.19 0.00 0.00 0.52 0.00 0.00 54.79 55.26 1rgw n ASP 53 Cb 0.52 -3.63 0.00 0.00 -0.72 0.00 0.00 41.12 37.29 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 0.37 0.84 3.18 0.27 0.00 -1.26 -5.06 105.19 103.53 1rgw n GLY 54 Ca -0.08 0.00 -0.32 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 -2.08 2.01 0.48 1.61 1.01 0.76 -5.03 120.40 119.16 1rgw s VAL 55 Ca 0.00 -0.97 -0.18 0.00 0.00 0.00 0.00 61.98 60.83 1rgw s VAL 55 Cb 0.00 -1.76 -0.09 0.00 0.00 0.00 0.00 36.38 34.53 1rgw s VAL 55 CO 0.00 0.54 0.97 0.54 0.00 0.00 0.00 175.10 177.16 1rgw s ASN 56 N 0.61 6.74 0.00 3.32 2.20 -1.26 -0.52 114.94 126.02 1rgw s ASN 56 Ca -0.12 1.62 0.19 0.00 -0.94 0.00 0.00 52.86 53.61 1rgw s ASN 56 Cb -0.17 -2.52 1.02 0.00 -2.00 0.00 0.00 41.25 37.59 1rgw s ASN 56 CO 0.03 -0.50 1.67 0.35 -2.94 0.00 0.00 177.10 175.71 1rgw n THR 57 N -1.22 0.05 0.31 0.54 -2.24 -0.69 -4.33 114.28 106.70 1rgw n THR 57 Ca 0.07 -0.08 0.18 0.00 -2.27 0.00 0.00 64.05 61.95 1rgw n THR 57 Cb 0.54 -0.13 1.03 0.00 -2.10 0.00 0.00 70.33 69.66 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 0.52 0.00 -0.02 3.42 3.58 -1.93 -1.21 116.42 120.78 1rgw h ASP 58 Ca 0.00 0.00 -0.07 0.00 0.42 0.00 0.00 57.03 57.38 1rgw h ASP 58 Cb 0.11 0.00 -0.12 0.00 1.72 0.00 0.00 39.33 41.04 1rgw h ASP 58 CO 0.00 0.01 -0.67 1.07 -2.88 0.00 0.00 179.24 176.78 1rgw n THR 59 N -3.47 1.59 -3.63 2.25 5.66 -1.26 -5.00 114.28 110.43 1rgw n THR 59 Ca -0.03 -2.64 -0.39 0.00 -3.05 0.00 0.00 64.05 57.93 1rgw n THR 59 Cb 0.10 0.10 -0.11 0.00 -1.55 0.00 0.00 70.33 68.86 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 -2.35 3.10 0.76 1.09 -1.94 -0.46 -5.01 119.30 114.49 1rgw s MET 60 Ca 0.37 -0.89 -0.06 0.00 -1.71 0.00 0.00 55.69 53.40 1rgw s MET 60 Cb 0.38 -3.64 0.16 0.00 2.01 0.00 0.00 34.83 33.74 1rgw s MET 60 CO -0.09 -0.55 1.04 0.25 -0.01 0.00 0.00 175.02 175.66 1rgw n THR 61 N 4.99 0.00 -0.07 2.05 -2.24 -1.26 -3.89 114.28 113.86 1rgw n THR 61 Ca -0.13 -1.22 -0.07 0.00 -2.27 0.00 0.00 64.05 60.36 1rgw n THR 61 Cb 0.48 -1.19 -0.00 0.00 -2.10 0.00 0.00 70.33 67.51 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 -1.05 -0.40 -0.21 4.78 2.76 -1.91 0.85 115.15 119.96 1rgw h HIS 62 Ca -0.34 0.03 0.01 0.00 -2.20 0.00 0.00 60.37 57.88 1rgw h HIS 62 Cb 1.11 0.22 -0.02 0.00 1.55 0.00 0.00 27.41 30.28 1rgw h HIS 62 CO 0.00 -0.24 0.11 1.25 -1.30 0.00 0.00 177.93 177.75 1rgw h LEU 63 N -0.13 0.16 0.38 0.26 5.85 -1.98 -2.19 115.31 117.66 1rgw h LEU 63 Ca 0.16 0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.87 1rgw h LEU 63 Cb 0.36 -0.02 -0.00 0.00 0.37 0.00 0.00 40.66 41.37 1rgw h LEU 63 CO -0.38 0.12 -0.22 -0.33 -0.34 0.00 0.00 178.44 177.29 1rgw h GLU 64 N 0.23 -0.55 -0.67 1.25 4.39 -1.88 -2.35 114.58 114.99 1rgw h GLU 64 Ca 0.08 0.04 0.08 0.00 0.34 0.00 0.00 59.36 59.90 1rgw h GLU 64 Cb 0.01 0.13 -0.06 0.00 -0.10 0.00 0.00 28.75 28.73 1rgw h GLU 64 CO -0.05 -0.37 0.34 0.00 -1.16 0.00 0.00 179.01 177.77 1rgw h ALA 65 N 0.03 0.90 -0.38 3.43 0.00 -0.82 -0.10 119.26 122.32 1rgw h ALA 65 Ca -0.04 0.04 0.08 0.00 0.00 0.00 0.00 54.91 54.98 1rgw h ALA 65 Cb 0.47 -0.07 -0.07 0.00 0.00 0.00 0.00 17.79 18.11 1rgw h ALA 65 CO 0.05 -0.02 -0.09 1.96 0.00 0.00 0.00 179.25 181.15 1rgw h GLN 66 N 0.61 0.01 0.00 0.00 1.08 -1.38 -1.80 115.11 113.64 1rgw h GLN 66 Ca 0.32 -0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.51 1rgw h GLN 66 Cb 0.28 -0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.70 1rgw h GLN 66 CO -0.23 0.01 0.00 0.09 -0.95 0.00 0.00 178.83 177.75 1rgw n ASN 67 N -5.29 0.00 -0.06 1.46 3.02 -0.42 -1.33 115.26 112.64 1rgw n ASN 67 Ca 0.02 -0.09 -0.05 0.00 -0.03 0.00 0.00 54.58 54.43 1rgw n ASN 67 Cb 0.21 -0.24 -0.03 0.00 -0.61 0.00 0.00 39.78 39.11 1rgw n ASN 67 CO 0.00 0.00 0.00 0.11 -2.62 0.00 0.00 177.26 174.75 1rgw h LYS 68 N 0.00 0.00 -0.12 3.52 1.79 -0.20 -3.38 116.57 118.17 1rgw h LYS 68 Ca 0.00 0.00 0.03 0.00 -2.18 0.00 0.00 60.65 58.50 1rgw h LYS 68 Cb 0.15 0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 30.77 1rgw h LYS 68 CO 0.00 0.24 -0.05 0.82 -1.08 0.00 0.00 179.45 179.39 1rgw h ILE 69 N -1.00 0.84 0.00 1.86 2.04 -1.41 -3.28 117.51 116.55 1rgw h ILE 69 Ca -0.03 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.83 1rgw h ILE 69 Cb 0.42 0.84 0.00 0.00 -0.74 0.00 0.00 36.82 37.34 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 -5.18 0.76 -0.00 2.37 4.01 -0.44 -2.41 118.16 117.27 1rgw n LYS 70 Ca -0.04 0.00 0.10 0.00 -0.51 0.00 0.00 58.31 57.86 1rgw n LYS 70 Cb 0.11 -1.35 -0.12 0.00 -0.51 0.00 0.00 35.03 33.16 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 -0.85 0.99 -4.95 4.39 3.41 -1.24 -4.98 113.62 110.40 1rgw n SER 71 Ca 0.13 -0.99 -0.24 0.00 -0.26 0.00 0.00 58.87 57.50 1rgw n SER 71 Cb 0.06 1.00 -0.02 0.00 -0.26 0.00 0.00 64.21 64.99 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 -2.98 3.83 0.11 7.33 0.00 -1.01 -4.99 121.76 124.05 1rgw s ALA 72 Ca 0.08 -0.99 0.00 0.00 0.00 0.00 0.00 51.96 51.05 1rgw s ALA 72 Cb 0.16 -1.93 0.00 0.00 0.00 0.00 0.00 23.12 21.35 1rgw s ALA 72 CO 0.86 0.25 0.00 -1.13 0.00 0.00 0.00 175.76 175.74 1rgw n SER 73 N -1.21 -0.79 -0.10 0.00 3.41 -1.26 -4.85 113.62 108.81 1rgw n SER 73 Ca -0.06 0.20 -0.11 0.00 -0.26 0.00 0.00 58.87 58.64 1rgw n SER 73 Cb 0.55 1.02 -0.03 0.00 -0.26 0.00 0.00 64.21 65.49 1rgw n SER 73 CO 0.00 0.00 0.00 0.22 -0.16 0.00 0.00 175.04 175.10 1rgw h TYR 74 N 0.00 0.58 -2.56 7.33 3.20 -1.88 -2.13 116.97 121.52 1rgw h TYR 74 Ca 0.00 -0.10 -0.16 0.00 3.14 0.00 0.00 58.73 61.61 1rgw h TYR 74 Cb 0.00 -0.15 -0.30 0.00 1.54 0.00 0.00 36.73 37.82 1rgw h TYR 74 CO 0.00 0.68 -0.46 0.54 -1.64 0.00 0.00 178.16 177.28 1rgw s ASN 75 N -6.05 0.13 -0.44 -2.11 4.22 -1.26 -4.41 114.94 105.02 1rgw s ASN 75 Ca -0.13 0.68 -0.14 0.00 -2.14 0.00 0.00 52.86 51.12 1rgw s ASN 75 Cb 0.08 1.03 0.05 0.00 1.28 0.00 0.00 41.25 43.69 1rgw s ASN 75 CO 0.76 -0.25 0.34 -0.22 -2.04 0.00 0.00 177.10 175.69 1rgw s LEU 76 N 2.52 5.35 -0.39 3.54 2.96 0.55 -4.90 118.68 128.30 1rgw s LEU 76 Ca 0.02 -1.19 -0.08 0.00 -0.22 0.00 0.00 54.13 52.66 1rgw s LEU 76 Cb -0.13 -2.14 0.06 0.00 0.50 0.00 0.00 46.19 44.48 1rgw s LEU 76 CO -0.12 -0.55 0.21 -0.44 -1.32 0.00 0.00 176.35 174.13 1rgw s SER 77 N 2.18 5.55 -0.03 3.68 0.01 -1.26 -0.09 113.70 123.75 1rgw s SER 77 Ca 0.04 -1.37 0.01 0.00 1.31 0.00 0.00 55.95 55.94 1rgw s SER 77 Cb -0.22 -1.95 -0.03 0.00 0.21 0.00 0.00 66.02 64.02 1rgw s SER 77 CO 0.07 -0.46 -0.02 -0.76 0.41 0.00 0.00 173.24 172.48 1rgw s LEU 78 N 1.42 3.44 -0.19 2.44 2.01 -0.16 -1.58 118.68 126.06 1rgw s LEU 78 Ca 0.02 0.01 -0.01 0.00 0.01 0.00 0.00 54.13 54.16 1rgw s LEU 78 Cb -0.22 -1.89 0.05 0.00 0.01 0.00 0.00 46.19 44.14 1rgw s LEU 78 CO 0.03 0.32 -0.04 -0.89 1.01 0.00 0.00 176.35 176.78 1rgw s THR 79 N -0.98 1.09 0.14 5.49 2.01 -0.15 -1.17 115.64 122.06 1rgw s THR 79 Ca 0.17 -0.75 0.03 0.00 0.31 0.00 0.00 61.69 61.45 1rgw s THR 79 Cb -0.11 -1.35 -0.04 0.00 0.01 0.00 0.00 72.50 71.00 1rgw s THR 79 CO 0.07 0.02 -0.08 -1.48 -0.69 0.00 0.00 174.62 172.45 1rgw s LEU 80 N 1.62 2.48 0.86 4.42 2.34 -0.91 0.10 118.68 129.60 1rgw s LEU 80 Ca -0.01 -1.03 -0.12 0.00 0.06 0.00 0.00 54.13 53.03 1rgw s LEU 80 Cb -0.16 -0.23 0.11 0.00 -0.56 0.00 0.00 46.19 45.34 1rgw s LEU 80 CO -0.07 -0.40 1.16 -1.10 -1.06 0.00 0.00 176.35 174.88 1rgw s GLN 81 N -3.79 1.53 -1.00 1.48 -0.21 0.52 -0.82 119.66 117.38 1rgw s GLN 81 Ca 0.16 0.20 -0.16 0.00 0.02 0.00 0.00 55.36 55.58 1rgw s GLN 81 Cb 0.04 -1.89 0.17 0.00 1.00 0.00 0.00 33.01 32.32 1rgw s GLN 81 CO -0.01 -1.91 1.14 0.15 -2.12 0.00 0.00 175.29 172.54 1rgw s LYS 82 N -5.43 3.77 -0.38 2.91 3.01 -0.71 -4.60 119.74 118.30 1rgw s LYS 82 Ca 0.63 -2.19 0.10 0.00 -1.01 0.00 0.00 55.97 53.50 1rgw s LYS 82 Cb -0.13 -4.85 0.31 0.00 -1.01 0.00 0.00 37.83 32.15 1rgw s LYS 82 CO 0.51 -1.65 0.65 0.43 0.51 0.00 0.00 175.35 175.80 1rgw n SER 83 N 5.61 0.46 -4.56 2.83 7.64 -1.26 -4.58 113.62 119.76 1rgw n SER 83 Ca 0.25 -2.89 -0.39 0.00 1.01 0.00 0.00 58.87 56.85 1rgw n SER 83 Cb 0.46 -0.56 -0.03 0.00 -1.01 0.00 0.00 64.21 63.08 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 -1.83 2.70 0.00 1.43 1.02 -1.26 -4.62 119.74 117.18 1rgw s LYS 84 Ca 0.38 0.99 0.00 0.00 0.02 0.00 0.00 55.97 57.35 1rgw s LYS 84 Cb 0.27 -4.38 0.00 0.00 -0.52 0.00 0.00 37.83 33.20 1rgw s LYS 84 CO -0.09 -2.62 0.27 0.54 -0.92 0.00 0.00 175.35 172.52