#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rgw n ALA 2 N 0.00 0.10 -2.25 3.04 0.00 -1.26 -3.10 120.51 117.04 1rgw n ALA 2 Ca 0.00 -0.23 -0.14 0.00 0.00 0.00 0.00 53.44 53.06 1rgw n ALA 2 Cb 0.00 0.09 -0.10 0.00 0.00 0.00 0.00 19.45 19.44 1rgw n ALA 2 CO 0.00 0.00 0.00 1.52 0.00 0.00 0.00 177.50 179.02 1rgw s TYR 3 N -0.12 1.27 -0.02 0.00 1.13 -0.39 -4.78 117.35 114.43 1rgw s TYR 3 Ca 0.04 -0.81 -0.04 0.00 -1.41 0.00 0.00 57.07 54.85 1rgw s TYR 3 Cb -0.00 -0.67 0.01 0.00 -1.10 0.00 0.00 41.96 40.19 1rgw s TYR 3 CO 0.02 0.03 0.10 -1.54 -2.51 0.00 0.00 175.55 171.65 1rgw s SER 4 N -3.17 -0.04 -0.14 -0.18 1.04 -1.26 -2.46 113.70 107.48 1rgw s SER 4 Ca 0.18 0.05 -0.11 0.00 0.48 0.00 0.00 55.95 56.55 1rgw s SER 4 Cb 0.03 0.21 0.04 0.00 0.10 0.00 0.00 66.02 66.40 1rgw s SER 4 CO 0.01 -0.14 0.36 0.54 0.98 0.00 0.00 173.24 174.99 1rgw s VAL 5 N -0.43 -0.01 -0.31 5.02 0.11 -0.80 -5.01 120.40 118.98 1rgw s VAL 5 Ca -0.05 0.03 -0.16 0.00 -2.93 0.00 0.00 61.98 58.87 1rgw s VAL 5 Cb -0.03 -0.52 -0.02 0.00 -1.53 0.00 0.00 36.38 34.28 1rgw s VAL 5 CO 0.00 0.01 0.42 -0.89 -3.33 0.00 0.00 175.10 171.32 1rgw s THR 6 N 0.49 5.12 -0.03 5.04 2.01 -1.26 -1.59 115.64 125.42 1rgw s THR 6 Ca -0.02 0.37 -0.07 0.00 0.31 0.00 0.00 61.69 62.28 1rgw s THR 6 Cb -0.04 -3.83 -0.05 0.00 0.01 0.00 0.00 72.50 68.60 1rgw s THR 6 CO -0.03 -0.03 0.24 -0.22 -0.69 0.00 0.00 174.62 173.89 1rgw s LEU 7 N 2.17 4.38 0.24 4.42 2.96 0.35 -4.86 118.68 128.35 1rgw s LEU 7 Ca 0.16 0.54 0.08 0.00 -0.22 0.00 0.00 54.13 54.69 1rgw s LEU 7 Cb -0.16 -2.50 -0.05 0.00 0.50 0.00 0.00 46.19 43.98 1rgw s LEU 7 CO 0.11 0.30 -0.13 0.28 -1.32 0.00 0.00 176.35 175.60 1rgw s THR 8 N -1.21 1.84 0.00 3.68 -1.32 -1.26 -1.90 115.64 115.47 1rgw s THR 8 Ca 0.24 -2.22 0.00 0.00 -1.21 0.00 0.00 61.69 58.50 1rgw s THR 8 Cb -0.13 -2.20 0.00 0.00 -1.51 0.00 0.00 72.50 68.65 1rgw s THR 8 CO 0.13 -0.48 0.00 0.61 -2.21 0.00 0.00 174.62 172.67 1rgw n GLY 9 N -0.48 0.51 3.77 6.08 0.00 -0.77 -5.02 105.19 109.28 1rgw n GLY 9 Ca -0.07 -0.67 -0.41 0.00 0.00 0.00 0.00 46.02 44.87 1rgw n GLY 9 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1rgw s PRO 10 N -0.36 4.26 0.00 1.61 0.04 -1.26 -4.92 135.00 134.37 1rgw s PRO 10 Ca 0.00 2.34 0.00 0.00 0.04 0.00 0.00 61.00 63.38 1rgw s PRO 10 Cb 0.00 -3.05 0.00 0.00 0.04 0.00 0.00 34.50 31.49 1rgw s PRO 10 CO 0.00 -0.34 0.00 0.41 0.04 0.00 0.00 177.00 177.11 1rgw n GLY 11 N 0.98 -1.42 3.70 0.56 0.00 -1.26 -5.09 105.19 102.66 1rgw n GLY 11 Ca 0.02 -1.26 -0.42 0.00 0.00 0.00 0.00 46.02 44.36 1rgw n GLY 11 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 1rgw s PRO 12 N -2.00 4.19 0.04 1.61 0.02 -1.26 -4.92 135.00 132.68 1rgw s PRO 12 Ca 0.00 2.38 -0.09 0.00 0.02 0.00 0.00 61.00 63.30 1rgw s PRO 12 Cb 0.00 -3.49 -0.31 0.00 0.02 0.00 0.00 34.50 30.72 1rgw s PRO 12 CO 0.00 -0.72 1.01 -1.49 -0.33 0.00 0.00 177.00 175.47 1rgw h TRP 13 N 7.99 0.70 0.00 6.54 -0.00 -1.98 -3.43 115.95 125.77 1rgw h TRP 13 Ca -0.43 -0.51 0.00 0.00 -0.00 0.00 0.00 58.89 57.95 1rgw h TRP 13 Cb 1.20 -0.03 0.00 0.00 -0.00 0.00 0.00 29.16 30.34 1rgw h TRP 13 CO 0.75 1.44 0.00 0.41 -0.00 0.00 0.00 178.44 181.04 1rgw n GLY 14 N 1.65 0.59 3.26 1.49 0.00 -1.26 -1.62 105.19 109.30 1rgw n GLY 14 Ca -0.14 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.67 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 -1.16 1.61 -0.15 1.61 -0.71 -1.26 -0.46 117.98 117.45 1rgw s PHE 15 Ca 0.00 -0.46 -0.06 0.00 -1.04 0.00 0.00 56.93 55.37 1rgw s PHE 15 Cb 0.00 -0.86 -0.04 0.00 -1.21 0.00 0.00 43.02 40.91 1rgw s PHE 15 CO 0.00 0.19 0.05 1.03 -1.34 0.00 0.00 175.22 175.15 1rgw s ARG 16 N -2.20 3.69 -0.10 1.99 1.81 -0.47 -4.90 118.95 118.78 1rgw s ARG 16 Ca 0.07 -0.35 0.02 0.00 -1.72 0.00 0.00 55.73 53.75 1rgw s ARG 16 Cb -0.08 -3.10 -0.02 0.00 -0.45 0.00 0.00 34.95 31.30 1rgw s ARG 16 CO 0.04 0.42 -0.15 -0.51 -0.68 0.00 0.00 175.30 174.42 1rgw s LEU 17 N -0.06 2.62 0.04 2.53 1.02 -1.26 -0.14 118.68 123.43 1rgw s LEU 17 Ca 0.06 -0.32 -0.01 0.00 0.02 0.00 0.00 54.13 53.88 1rgw s LEU 17 Cb -0.12 -1.56 -0.03 0.00 0.02 0.00 0.00 46.19 44.50 1rgw s LEU 17 CO 0.01 0.23 -0.01 -1.10 0.02 0.00 0.00 176.35 175.50 1rgw s GLN 18 N -0.04 0.54 5.78 1.70 -0.21 -1.20 -4.90 119.66 121.35 1rgw s GLN 18 Ca -0.04 -1.03 0.00 0.00 0.02 0.00 0.00 55.36 54.31 1rgw s GLN 18 Cb -0.14 0.19 0.00 0.00 1.00 0.00 0.00 33.01 34.06 1rgw s GLN 18 CO 0.04 -0.10 0.00 0.41 -2.12 0.00 0.00 175.29 173.52 1rgw n GLY 19 N 0.51 0.77 0.01 3.09 0.00 -1.26 -3.99 105.19 104.31 1rgw n GLY 19 Ca -0.17 -0.67 0.00 0.00 0.00 0.00 0.00 46.02 45.18 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 -3.41 0.26 -0.02 0.00 -1.10 -4.64 105.19 96.29 1rgw n GLY 20 Ca 0.00 -2.10 -0.09 0.00 0.00 0.00 0.00 46.02 43.84 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 0.79 0.00 1.61 1.63 -1.76 -1.10 116.57 117.73 1rgw h LYS 21 Ca 0.00 -0.34 0.00 0.00 -0.85 0.00 0.00 60.65 59.46 1rgw h LYS 21 Cb 0.00 -0.03 0.00 0.00 -0.60 0.00 0.00 32.23 31.60 1rgw h LYS 21 CO 0.00 0.96 0.00 -0.40 -3.45 0.00 0.00 179.45 176.56 1rgw n ASP 22 N -4.10 0.33 -0.23 4.20 5.75 -1.26 -1.62 116.55 119.61 1rgw n ASP 22 Ca -0.00 0.54 0.13 0.00 -0.01 0.00 0.00 54.79 55.45 1rgw n ASP 22 Cb 0.46 -0.63 0.43 0.00 -1.03 0.00 0.00 41.12 40.35 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 -1.82 0.00 -3.17 2.11 3.01 -0.95 -4.95 117.46 111.69 1rgw n PHE 23 Ca 0.05 0.00 -0.15 0.00 1.01 0.00 0.00 57.45 58.36 1rgw n PHE 23 Cb 0.32 -0.13 0.06 0.00 -0.01 0.00 0.00 39.48 39.72 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 -0.66 -4.13 -4.70 4.37 4.05 -0.64 -4.93 115.26 108.61 1rgw n ASN 24 Ca 0.13 -0.39 -0.28 0.00 0.45 0.00 0.00 54.58 54.49 1rgw n ASN 24 Cb 0.34 -3.63 -0.09 0.00 1.23 0.00 0.00 39.78 37.63 1rgw n ASN 24 CO 0.00 0.00 0.00 -0.04 -3.05 0.00 0.00 177.26 174.17 1rgw s MET 25 N -5.62 2.10 0.87 1.20 -1.94 -0.46 -5.02 119.30 110.44 1rgw s MET 25 Ca 0.28 -2.09 -0.10 0.00 -1.71 0.00 0.00 55.69 52.07 1rgw s MET 25 Cb -0.13 -1.75 0.12 0.00 2.01 0.00 0.00 34.83 35.08 1rgw s MET 25 CO 0.50 -0.17 1.12 -1.25 -0.01 0.00 0.00 175.02 175.21 1rgw s PRO 26 N -3.84 1.44 -0.58 2.03 0.05 -1.26 -3.94 135.00 128.89 1rgw s PRO 26 Ca 0.31 1.35 -0.27 0.00 0.05 0.00 0.00 61.00 62.44 1rgw s PRO 26 Cb 0.06 -1.79 -0.01 0.00 0.05 0.00 0.00 34.50 32.81 1rgw s PRO 26 CO 0.16 -2.28 1.67 -1.17 0.05 0.00 0.00 177.00 175.44 1rgw s LEU 27 N -6.35 3.32 -0.08 -3.56 0.20 -1.26 -2.70 118.68 108.25 1rgw s LEU 27 Ca 0.65 0.33 0.00 0.00 0.69 0.00 0.00 54.13 55.80 1rgw s LEU 27 Cb -0.20 -2.77 -0.03 0.00 -0.43 0.00 0.00 46.19 42.76 1rgw s LEU 27 CO 0.57 -2.07 -0.08 0.42 -0.29 0.00 0.00 176.35 174.90 1rgw s THR 28 N 7.67 3.60 -0.07 3.68 -4.23 -1.26 0.07 115.64 125.11 1rgw s THR 28 Ca 0.61 -0.50 -0.03 0.00 -1.18 0.00 0.00 61.69 60.59 1rgw s THR 28 Cb -0.13 -2.49 -0.04 0.00 1.34 0.00 0.00 72.50 71.19 1rgw s THR 28 CO 0.22 0.58 0.06 -0.63 -0.54 0.00 0.00 174.62 174.31 1rgw s ILE 29 N -0.52 4.76 -0.20 2.99 1.01 -0.53 -3.21 121.20 125.50 1rgw s ILE 29 Ca 0.08 -0.19 -0.16 0.00 0.00 0.00 0.00 60.65 60.38 1rgw s ILE 29 Cb -0.12 -3.08 -0.10 0.00 0.01 0.00 0.00 42.46 39.16 1rgw s ILE 29 CO 0.02 0.52 -0.13 -1.20 0.00 0.00 0.00 174.94 174.14 1rgw n SER 30 N 1.76 1.88 -3.67 3.58 7.64 0.80 -2.31 113.62 123.31 1rgw n SER 30 Ca -0.17 0.45 -0.05 0.00 1.01 0.00 0.00 58.87 60.11 1rgw n SER 30 Cb 0.54 -0.86 -0.01 0.00 -1.01 0.00 0.00 64.21 62.86 1rgw n SER 30 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1rgw s ARG 31 N -2.47 1.48 0.07 1.43 1.70 -1.24 -4.85 118.95 115.07 1rgw s ARG 31 Ca -0.27 -0.85 -0.13 0.00 -0.47 0.00 0.00 55.73 54.00 1rgw s ARG 31 Cb 0.06 0.48 -0.06 0.00 -0.57 0.00 0.00 34.95 34.87 1rgw s ARG 31 CO 0.43 -0.68 0.46 0.42 -1.08 0.00 0.00 175.30 174.85 1rgw s ILE 32 N -3.27 4.98 0.01 4.99 1.09 -1.26 -1.37 121.20 126.37 1rgw s ILE 32 Ca 0.13 0.74 -0.25 0.00 -1.10 0.00 0.00 60.65 60.17 1rgw s ILE 32 Cb -0.03 -3.71 -0.05 0.00 -1.06 0.00 0.00 42.46 37.61 1rgw s ILE 32 CO 0.05 0.39 0.76 -0.89 -0.10 0.00 0.00 174.94 175.15 1rgw s THR 33 N -1.30 4.82 0.57 2.92 2.01 0.39 -4.92 115.64 120.14 1rgw s THR 33 Ca 0.31 1.61 -0.18 0.00 0.31 0.00 0.00 61.69 63.73 1rgw s THR 33 Cb -0.16 -4.11 -0.05 0.00 0.01 0.00 0.00 72.50 68.20 1rgw s THR 33 CO 0.17 0.32 1.12 -2.16 -0.69 0.00 0.00 174.62 173.38 1rgw s PRO 34 N 0.23 3.26 0.00 4.92 0.04 -1.26 -3.78 135.00 138.41 1rgw s PRO 34 Ca 0.39 1.54 0.00 0.00 0.04 0.00 0.00 61.00 62.97 1rgw s PRO 34 Cb -0.20 -2.00 0.00 0.00 0.04 0.00 0.00 34.50 32.34 1rgw s PRO 34 CO 0.22 -0.91 0.00 0.41 0.04 0.00 0.00 177.00 176.76 1rgw n GLY 35 N -0.05 3.14 4.00 0.56 0.00 -1.26 -5.04 105.19 106.54 1rgw n GLY 35 Ca 0.11 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.92 1rgw n GLY 35 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1rgw s SER 36 N 0.14 5.04 0.48 1.61 0.01 -1.25 -4.86 113.70 114.87 1rgw s SER 36 Ca 0.00 -0.36 0.14 0.00 1.31 0.00 0.00 55.95 57.04 1rgw s SER 36 Cb 0.00 -0.34 1.14 0.00 0.21 0.00 0.00 66.02 67.03 1rgw s SER 36 CO 0.00 -1.32 2.09 0.11 0.41 0.00 0.00 173.24 174.52 1rgw h LYS 37 N 0.02 0.19 -0.87 12.44 1.57 -1.82 0.42 116.57 128.52 1rgw h LYS 37 Ca -0.37 -0.01 0.24 0.00 -1.87 0.00 0.00 60.65 58.63 1rgw h LYS 37 Cb 1.28 -0.04 -0.04 0.00 0.08 0.00 0.00 32.23 33.51 1rgw h LYS 37 CO 0.45 0.13 0.61 0.00 -0.57 0.00 0.00 179.45 180.07 1rgw h ALA 38 N 1.86 2.64 0.01 3.86 0.00 -1.59 -2.22 119.26 123.82 1rgw h ALA 38 Ca 0.10 -0.01 -0.25 0.00 0.00 0.00 0.00 54.91 54.75 1rgw h ALA 38 Cb 0.17 0.04 -0.04 0.00 0.00 0.00 0.00 17.79 17.96 1rgw h ALA 38 CO -0.02 -0.90 -1.36 0.00 0.00 0.00 0.00 179.25 176.97 1rgw n ALA 39 N -2.65 0.81 -0.15 0.00 0.00 0.06 -4.12 120.51 114.46 1rgw n ALA 39 Ca 0.18 -0.52 -0.07 0.00 0.00 0.00 0.00 53.44 53.03 1rgw n ALA 39 Cb 0.86 -0.54 0.02 0.00 0.00 0.00 0.00 19.45 19.79 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 -0.94 0.59 0.00 0.00 4.20 -1.13 -3.47 115.11 114.35 1rgw h GLN 40 Ca -0.37 -0.04 0.00 0.00 0.06 0.00 0.00 58.65 58.30 1rgw h GLN 40 Cb 1.36 -0.13 0.00 0.00 0.30 0.00 0.00 27.48 29.01 1rgw h GLN 40 CO -0.20 0.39 0.00 0.45 -0.67 0.00 0.00 178.83 178.79 1rgw n SER 41 N -4.78 0.00 -0.07 1.46 2.88 -0.85 -4.93 113.62 107.32 1rgw n SER 41 Ca 0.02 0.00 0.15 0.00 -1.33 0.00 0.00 58.87 57.71 1rgw n SER 41 Cb 0.04 0.00 0.75 0.00 -0.75 0.00 0.00 64.21 64.24 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 0.75 -2.38 -1.46 6.02 -1.26 -4.81 117.38 114.24 1rgw n GLN 42 Ca 0.00 -0.14 -0.41 0.00 -0.01 0.00 0.00 57.00 56.44 1rgw n GLN 42 Cb 0.00 -1.50 -0.03 0.00 1.02 0.00 0.00 30.24 29.73 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 -2.35 4.46 -0.39 1.08 2.96 -1.26 -4.96 118.68 118.23 1rgw s LEU 43 Ca 0.35 2.25 0.10 0.00 -0.22 0.00 0.00 54.13 56.61 1rgw s LEU 43 Cb 0.21 -3.61 0.31 0.00 0.50 0.00 0.00 46.19 43.60 1rgw s LEU 43 CO 0.43 -0.35 0.67 -1.20 -1.32 0.00 0.00 176.35 174.58 1rgw n SER 44 N 2.28 0.81 -4.57 3.68 7.64 -1.26 -4.52 113.62 117.69 1rgw n SER 44 Ca 0.03 -2.94 -0.41 0.00 1.01 0.00 0.00 58.87 56.57 1rgw n SER 44 Cb 0.45 -0.63 -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 -2.06 3.13 0.00 1.43 0.74 -1.26 -4.58 119.66 117.06 1rgw s GLN 45 Ca 0.39 0.59 0.00 0.00 0.05 0.00 0.00 55.36 56.39 1rgw s GLN 45 Cb 0.28 -4.20 0.00 0.00 1.10 0.00 0.00 33.01 30.19 1rgw s GLN 45 CO -0.09 -2.13 0.00 0.41 -0.55 0.00 0.00 175.29 172.93 1rgw n GLY 46 N 5.39 -1.38 0.00 2.59 0.00 -1.26 -4.45 105.19 106.08 1rgw n GLY 46 Ca 0.15 0.54 0.00 0.00 0.00 0.00 0.00 46.02 46.71 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 -4.55 1.61 -0.08 -0.98 -4.69 116.55 107.86 1rgw n ASP 47 Ca 0.00 -0.42 -0.43 0.00 -1.51 0.00 0.00 54.79 52.43 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 4.12 0.19 -2.67 2.01 -1.22 -1.45 118.68 119.65 1rgw s LEU 48 Ca 0.00 -0.06 -0.30 0.00 0.01 0.00 0.00 54.13 53.78 1rgw s LEU 48 Cb 0.00 -3.04 -0.08 0.00 0.01 0.00 0.00 46.19 43.08 1rgw s LEU 48 CO 0.00 -1.04 0.96 -0.69 1.01 0.00 0.00 176.35 176.58 1rgw s VAL 49 N 3.63 4.20 0.00 -1.59 1.01 0.11 0.37 120.40 128.13 1rgw s VAL 49 Ca 0.33 2.06 0.00 0.00 0.00 0.00 0.00 61.98 64.37 1rgw s VAL 49 Cb -0.11 -4.31 0.00 0.00 0.00 0.00 0.00 36.38 31.96 1rgw s VAL 49 CO 0.24 0.43 0.00 0.52 0.00 0.00 0.00 175.10 176.28 1rgw n VAL 50 N 1.96 0.00 -4.33 2.92 0.31 0.83 -4.49 118.33 115.54 1rgw n VAL 50 Ca -0.00 0.28 -0.25 0.00 -0.01 0.00 0.00 64.34 64.36 1rgw n VAL 50 Cb 0.48 -1.28 -0.13 0.00 -0.91 0.00 0.00 33.84 32.00 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 -3.86 1.87 -0.10 3.52 0.00 -0.77 -0.02 121.76 122.39 1rgw s ALA 51 Ca 0.00 -1.26 0.03 0.00 0.00 0.00 0.00 51.96 50.73 1rgw s ALA 51 Cb 0.00 -0.27 -0.01 0.00 0.00 0.00 0.00 23.12 22.84 1rgw s ALA 51 CO 0.00 0.39 -0.20 -1.50 0.00 0.00 0.00 175.76 174.44 1rgw s ILE 52 N -1.12 2.42 -1.95 0.00 2.07 0.03 -1.43 121.20 121.23 1rgw s ILE 52 Ca 0.07 -0.90 0.00 0.00 -1.41 0.00 0.00 60.65 58.42 1rgw s ILE 52 Cb -0.10 -1.96 0.00 0.00 0.13 0.00 0.00 42.46 40.54 1rgw s ILE 52 CO 0.04 0.55 0.00 0.47 -1.91 0.00 0.00 174.94 174.09 1rgw n ASP 53 N 3.43 -4.88 0.00 4.50 8.00 0.53 0.52 116.55 128.64 1rgw n ASP 53 Ca -0.18 0.44 0.00 0.00 0.71 0.00 0.00 54.79 55.76 1rgw n ASP 53 Cb 0.53 -4.36 0.00 0.00 -0.02 0.00 0.00 41.12 37.27 1rgw n ASP 53 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1rgw n GLY 54 N -0.37 0.52 3.26 0.44 0.00 -1.26 -5.02 105.19 102.77 1rgw n GLY 54 Ca -0.19 -0.62 -0.33 0.00 0.00 0.00 0.00 46.02 44.88 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 -2.00 2.60 0.11 1.61 1.01 0.18 -5.07 120.40 118.84 1rgw s VAL 55 Ca 0.00 -0.80 -0.30 0.00 0.00 0.00 0.00 61.98 60.88 1rgw s VAL 55 Cb 0.00 -2.09 -0.06 0.00 0.00 0.00 0.00 36.38 34.23 1rgw s VAL 55 CO 0.00 0.52 1.12 0.54 0.00 0.00 0.00 175.10 177.28 1rgw s ASN 56 N 0.75 7.21 -0.41 3.32 6.03 -1.26 -0.79 114.94 129.79 1rgw s ASN 56 Ca -0.07 2.00 -0.04 0.00 -1.03 0.00 0.00 52.86 53.73 1rgw s ASN 56 Cb -0.16 -2.59 0.01 0.00 -3.03 0.00 0.00 41.25 35.48 1rgw s ASN 56 CO 0.01 -0.32 2.91 0.35 -2.03 0.00 0.00 177.10 178.01 1rgw n THR 57 N 3.18 3.32 0.07 0.54 -2.24 0.97 -4.47 114.28 115.65 1rgw n THR 57 Ca 0.06 -2.78 -0.17 0.00 -2.27 0.00 0.00 64.05 58.89 1rgw n THR 57 Cb 0.47 -1.68 -0.14 0.00 -2.10 0.00 0.00 70.33 66.88 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 3.05 0.40 -0.13 3.42 3.58 -1.92 -3.35 116.42 121.48 1rgw h ASP 58 Ca 0.37 -0.54 -0.13 0.00 0.42 0.00 0.00 57.03 57.14 1rgw h ASP 58 Cb 0.84 -0.13 -0.18 0.00 1.72 0.00 0.00 39.33 41.58 1rgw h ASP 58 CO 0.79 1.45 -0.71 1.07 -2.88 0.00 0.00 179.24 178.96 1rgw n THR 59 N -3.46 1.66 -4.82 2.25 5.66 -1.26 -5.01 114.28 109.29 1rgw n THR 59 Ca -0.16 -2.82 -0.33 0.00 -3.05 0.00 0.00 64.05 57.70 1rgw n THR 59 Cb 1.04 0.03 -0.13 0.00 -1.55 0.00 0.00 70.33 69.72 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 -2.54 2.89 0.74 1.09 -1.94 -1.26 -5.11 119.30 113.17 1rgw s MET 60 Ca 0.38 -0.68 -0.01 0.00 -1.71 0.00 0.00 55.69 53.67 1rgw s MET 60 Cb 0.38 -2.50 0.14 0.00 2.01 0.00 0.00 34.83 34.85 1rgw s MET 60 CO -0.08 0.46 1.01 0.95 -0.01 0.00 0.00 175.02 177.35 1rgw s THR 61 N -0.28 2.09 0.22 2.05 -4.23 -1.26 -4.37 115.64 109.85 1rgw s THR 61 Ca 0.02 -0.59 -0.09 0.00 -1.18 0.00 0.00 61.69 59.85 1rgw s THR 61 Cb -0.13 -2.50 0.18 0.00 1.34 0.00 0.00 72.50 71.39 1rgw s THR 61 CO 0.03 0.00 1.89 1.12 -0.54 0.00 0.00 174.62 177.12 1rgw h HIS 62 N -0.59 1.01 -0.51 3.99 2.07 -1.92 0.39 115.15 119.59 1rgw h HIS 62 Ca -0.36 0.02 0.03 0.00 -2.85 0.00 0.00 60.37 57.22 1rgw h HIS 62 Cb 1.26 -0.34 -0.04 0.00 2.57 0.00 0.00 27.41 30.87 1rgw h HIS 62 CO -0.26 0.63 0.29 1.25 -3.07 0.00 0.00 177.93 176.78 1rgw h LEU 63 N 1.09 0.46 -0.12 6.12 5.85 -1.94 -0.34 115.31 126.43 1rgw h LEU 63 Ca 0.30 0.01 0.01 0.00 0.84 0.00 0.00 57.88 59.04 1rgw h LEU 63 Cb -0.11 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 40.82 1rgw h LEU 63 CO -0.07 0.33 0.06 -0.08 -0.34 0.00 0.00 178.44 178.33 1rgw h GLU 64 N 0.58 0.12 -0.74 1.25 4.81 -1.81 -1.34 114.58 117.45 1rgw h GLU 64 Ca 0.21 -0.01 0.04 0.00 -0.13 0.00 0.00 59.36 59.47 1rgw h GLU 64 Cb 0.05 -0.03 -0.04 0.00 0.63 0.00 0.00 28.75 29.36 1rgw h GLU 64 CO -0.11 0.08 0.49 0.00 -0.73 0.00 0.00 179.01 178.74 1rgw h ALA 65 N 1.06 1.59 -0.23 2.92 0.00 -0.71 0.28 119.26 124.17 1rgw h ALA 65 Ca 0.05 -0.03 0.01 0.00 0.00 0.00 0.00 54.91 54.93 1rgw h ALA 65 Cb 0.01 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.54 1rgw h ALA 65 CO -0.04 0.33 0.14 1.96 0.00 0.00 0.00 179.25 181.64 1rgw h GLN 66 N 0.88 0.28 -0.48 0.00 4.20 -0.79 0.11 115.11 119.30 1rgw h GLN 66 Ca 0.30 -0.02 -0.05 0.00 0.06 0.00 0.00 58.65 58.94 1rgw h GLN 66 Cb 0.09 -0.06 -0.02 0.00 0.30 0.00 0.00 27.48 27.79 1rgw h GLN 66 CO -0.09 0.18 0.09 -0.91 -0.67 0.00 0.00 178.83 177.44 1rgw h ASN 67 N 0.29 0.69 -0.27 1.46 2.35 -0.25 0.99 115.58 120.83 1rgw h ASN 67 Ca 0.09 -0.12 -0.05 0.00 -0.55 0.00 0.00 56.30 55.66 1rgw h ASN 67 Cb -0.01 -0.18 -0.01 0.00 0.05 0.00 0.00 38.32 38.17 1rgw h ASN 67 CO -0.04 0.70 -0.05 0.11 -1.65 0.00 0.00 177.43 176.51 1rgw h LYS 68 N 0.71 0.50 -0.35 0.81 1.57 -0.33 -2.82 116.57 116.67 1rgw h LYS 68 Ca 0.16 -0.18 0.07 0.00 -1.87 0.00 0.00 60.65 58.82 1rgw h LYS 68 Cb 0.30 -0.03 -0.07 0.00 0.08 0.00 0.00 32.23 32.51 1rgw h LYS 68 CO 0.00 0.70 -0.10 0.82 -0.57 0.00 0.00 179.45 180.31 1rgw h ILE 69 N 0.26 0.63 0.00 1.86 2.04 -0.59 -3.20 117.51 118.52 1rgw h ILE 69 Ca 0.07 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.93 1rgw h ILE 69 Cb 0.51 0.63 0.00 0.00 -0.74 0.00 0.00 36.82 37.22 1rgw h ILE 69 CO 0.02 0.00 0.00 0.11 0.00 0.00 0.00 178.15 178.28 1rgw h LYS 70 N -0.01 0.00 -0.29 2.37 6.56 -0.71 -2.26 116.57 122.23 1rgw h LYS 70 Ca 0.17 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.76 1rgw h LYS 70 Cb 0.27 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 31.93 1rgw h LYS 70 CO -0.37 0.00 0.00 -1.13 -2.06 0.00 0.00 179.45 175.89 1rgw n SER 71 N -2.53 2.81 -4.71 0.86 3.41 -1.07 -4.88 113.62 107.50 1rgw n SER 71 Ca 0.01 -1.90 -0.26 0.00 -0.26 0.00 0.00 58.87 56.47 1rgw n SER 71 Cb 0.24 -0.19 -0.07 0.00 -0.26 0.00 0.00 64.21 63.94 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 -1.63 3.33 0.30 7.33 0.00 -0.85 -5.03 121.76 125.21 1rgw s ALA 72 Ca 0.36 -1.36 0.00 0.00 0.00 0.00 0.00 51.96 50.96 1rgw s ALA 72 Cb 0.21 -1.10 0.00 0.00 0.00 0.00 0.00 23.12 22.23 1rgw s ALA 72 CO 0.30 0.44 0.00 -1.13 0.00 0.00 0.00 175.76 175.37 1rgw n SER 73 N -0.37 -2.68 0.02 0.00 3.41 -1.26 -4.95 113.62 107.80 1rgw n SER 73 Ca -0.09 0.58 -0.19 0.00 -0.26 0.00 0.00 58.87 58.91 1rgw n SER 73 Cb 0.56 2.66 -0.11 0.00 -0.26 0.00 0.00 64.21 67.06 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 0.83 -4.12 7.33 0.05 -1.96 -2.06 116.97 117.04 1rgw h TYR 74 Ca 0.00 -0.45 -0.59 0.00 0.05 0.00 0.00 58.73 57.74 1rgw h TYR 74 Cb 0.00 -0.09 -0.31 0.00 1.01 0.00 0.00 36.73 37.34 1rgw h TYR 74 CO 0.00 1.28 -0.85 1.21 -1.05 0.00 0.00 178.16 178.75 1rgw s ASN 75 N -7.02 2.34 -0.23 3.88 2.47 -1.26 -4.27 114.94 110.84 1rgw s ASN 75 Ca -0.12 -0.37 -0.03 0.00 0.42 0.00 0.00 52.86 52.76 1rgw s ASN 75 Cb 0.05 -0.48 0.11 0.00 -1.45 0.00 0.00 41.25 39.47 1rgw s ASN 75 CO 0.87 0.20 0.24 -0.22 -3.72 0.00 0.00 177.10 174.48 1rgw s LEU 76 N -0.20 -0.13 -0.43 3.21 2.96 -0.80 -4.71 118.68 118.58 1rgw s LEU 76 Ca 0.01 -0.41 -0.10 0.00 -0.22 0.00 0.00 54.13 53.41 1rgw s LEU 76 Cb -0.10 0.41 0.08 0.00 0.50 0.00 0.00 46.19 47.08 1rgw s LEU 76 CO 0.01 -0.35 0.29 -0.55 -1.32 0.00 0.00 176.35 174.43 1rgw s SER 77 N 2.33 5.71 -0.13 3.68 0.15 -1.26 -0.49 113.70 123.69 1rgw s SER 77 Ca 0.08 -1.54 -0.07 0.00 0.70 0.00 0.00 55.95 55.12 1rgw s SER 77 Cb -0.15 -2.02 -0.04 0.00 -1.71 0.00 0.00 66.02 62.10 1rgw s SER 77 CO -0.20 -0.57 0.14 -0.76 1.20 0.00 0.00 173.24 173.05 1rgw s LEU 78 N 1.45 4.35 -0.17 3.45 2.01 -0.62 -0.35 118.68 128.80 1rgw s LEU 78 Ca 0.03 0.43 -0.01 0.00 0.01 0.00 0.00 54.13 54.59 1rgw s LEU 78 Cb -0.24 -2.07 0.05 0.00 0.01 0.00 0.00 46.19 43.94 1rgw s LEU 78 CO 0.02 0.37 -0.02 -0.89 1.01 0.00 0.00 176.35 176.84 1rgw s THR 79 N -0.80 0.91 0.09 5.49 2.01 -0.51 -1.90 115.64 120.93 1rgw s THR 79 Ca 0.14 -0.58 0.03 0.00 0.31 0.00 0.00 61.69 61.59 1rgw s THR 79 Cb -0.12 -1.18 -0.04 0.00 0.01 0.00 0.00 72.50 71.18 1rgw s THR 79 CO 0.03 0.03 -0.09 -1.48 -0.69 0.00 0.00 174.62 172.42 1rgw s LEU 80 N 1.71 2.42 -0.04 4.42 2.34 -1.03 -0.12 118.68 128.38 1rgw s LEU 80 Ca 0.00 -0.84 -0.18 0.00 0.06 0.00 0.00 54.13 53.16 1rgw s LEU 80 Cb -0.16 -0.23 -0.05 0.00 -0.56 0.00 0.00 46.19 45.19 1rgw s LEU 80 CO -0.07 -0.31 0.51 -1.10 -1.06 0.00 0.00 176.35 174.32 1rgw s GLN 81 N -2.98 4.25 -0.42 1.48 -0.21 0.16 -1.27 119.66 120.67 1rgw s GLN 81 Ca 0.06 0.57 -0.28 0.00 0.02 0.00 0.00 55.36 55.73 1rgw s GLN 81 Cb -0.01 -3.35 -0.01 0.00 1.00 0.00 0.00 33.01 30.64 1rgw s GLN 81 CO -0.01 0.36 1.67 0.15 -2.12 0.00 0.00 175.29 175.34 1rgw s LYS 82 N -0.09 3.29 0.00 2.91 -0.14 -1.18 -3.46 119.74 121.07 1rgw s LYS 82 Ca 0.28 1.07 0.00 0.00 -1.36 0.00 0.00 55.97 55.96 1rgw s LYS 82 Cb -0.17 -4.17 0.00 0.00 -1.68 0.00 0.00 37.83 31.81 1rgw s LYS 82 CO 0.14 -1.92 0.00 0.45 -0.76 0.00 0.00 175.35 173.26 1rgw n SER 83 N 10.21 0.00 -4.90 2.83 2.88 -1.26 -5.00 113.62 118.38 1rgw n SER 83 Ca 0.20 0.00 -0.28 0.00 -1.33 0.00 0.00 58.87 57.45 1rgw n SER 83 Cb 0.48 -0.00 -0.02 0.00 -0.75 0.00 0.00 64.21 63.92 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 -1.01 3.64 0.00 -1.46 1.02 -1.26 -5.15 119.74 115.53 1rgw s LYS 84 Ca 0.00 0.21 0.19 0.00 0.02 0.00 0.00 55.97 56.40 1rgw s LYS 84 Cb 0.00 -2.46 0.15 0.00 -0.52 0.00 0.00 37.83 35.00 1rgw s LYS 84 CO 0.00 -0.03 1.11 2.89 -0.92 0.00 0.00 175.35 178.40