#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 0.46 -2.21 -5.12 0.00 -1.26 -0.98 120.51 111.40 1rgw n ALA 2 Ca 0.00 -1.39 -0.08 0.00 0.00 0.00 0.00 53.44 51.97 1rgw n ALA 2 Cb 0.00 1.04 -0.09 0.00 0.00 0.00 0.00 19.45 20.40 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 -2.80 0.46 -0.11 0.00 1.13 -0.48 -4.67 117.35 110.88 1rgw s TYR 3 Ca 0.22 -0.97 -0.01 0.00 -1.41 0.00 0.00 57.07 54.90 1rgw s TYR 3 Cb 0.01 -0.32 0.03 0.00 -1.10 0.00 0.00 41.96 40.59 1rgw s TYR 3 CO 0.15 -0.43 -0.01 -1.12 -2.51 0.00 0.00 175.55 171.63 1rgw s SER 4 N -2.92 2.11 -0.02 -0.18 0.01 -1.26 -2.68 113.70 108.77 1rgw s SER 4 Ca 0.08 -0.34 0.05 0.00 1.31 0.00 0.00 55.95 57.04 1rgw s SER 4 Cb 0.07 -0.61 -0.01 0.00 0.21 0.00 0.00 66.02 65.68 1rgw s SER 4 CO -0.09 -0.20 -0.15 0.54 0.41 0.00 0.00 173.24 173.75 1rgw s VAL 5 N 1.85 1.20 -0.19 3.43 0.11 -0.84 -4.99 120.40 120.97 1rgw s VAL 5 Ca 0.03 -0.64 -0.05 0.00 -2.93 0.00 0.00 61.98 58.40 1rgw s VAL 5 Cb -0.14 -1.01 -0.02 0.00 -1.53 0.00 0.00 36.38 33.68 1rgw s VAL 5 CO -0.07 0.34 -0.01 -0.89 -3.33 0.00 0.00 175.10 171.15 1rgw s THR 6 N -0.28 3.92 -0.03 5.04 2.01 -1.26 -1.47 115.64 123.57 1rgw s THR 6 Ca 0.04 -0.33 0.03 0.00 0.31 0.00 0.00 61.69 61.75 1rgw s THR 6 Cb -0.07 -2.77 -0.03 0.00 0.01 0.00 0.00 72.50 69.65 1rgw s THR 6 CO -0.00 0.44 -0.10 -0.22 -0.69 0.00 0.00 174.62 174.05 1rgw s LEU 7 N 0.93 3.00 0.08 4.42 2.96 0.65 -4.91 118.68 125.81 1rgw s LEU 7 Ca 0.01 -0.15 0.08 0.00 -0.22 0.00 0.00 54.13 53.85 1rgw s LEU 7 Cb -0.14 -1.68 -0.03 0.00 0.50 0.00 0.00 46.19 44.83 1rgw s LEU 7 CO 0.02 0.32 -0.22 0.42 -1.32 0.00 0.00 176.35 175.57 1rgw s THR 8 N -0.87 1.76 0.00 3.68 -4.23 -1.26 -0.72 115.64 114.00 1rgw s THR 8 Ca 0.14 -1.42 0.00 0.00 -1.18 0.00 0.00 61.69 59.23 1rgw s THR 8 Cb -0.11 -1.56 0.00 0.00 1.34 0.00 0.00 72.50 72.17 1rgw s THR 8 CO 0.04 0.07 0.00 0.61 -0.54 0.00 0.00 174.62 174.80 1rgw n GLY 9 N 1.39 3.22 0.01 3.99 0.00 -1.10 -4.97 105.19 107.73 1rgw n GLY 9 Ca -0.18 -0.91 0.13 0.00 0.00 0.00 0.00 46.02 45.05 1rgw n GLY 9 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1rgw n PRO 10 N -1.05 0.04 -3.80 1.61 -0.04 -1.26 -4.54 135.00 125.96 1rgw n PRO 10 Ca 0.00 0.02 -0.37 0.00 -0.04 0.00 0.00 63.50 63.12 1rgw n PRO 10 Cb 0.00 -1.53 -0.12 0.00 -0.04 0.00 0.00 33.50 31.80 1rgw n PRO 10 CO 0.00 0.00 0.00 0.20 -0.04 0.00 0.00 175.50 175.66 1rgw s GLY 11 N -3.08 1.87 -0.77 0.55 0.00 -1.26 -5.04 107.32 99.58 1rgw s GLY 11 Ca 0.12 -2.02 -0.25 0.00 0.00 0.00 0.00 44.72 42.56 1rgw s GLY 11 CO 0.60 0.84 2.07 -4.14 0.00 0.00 0.00 173.10 172.47 1rgw s PRO 12 N 1.28 2.32 -0.01 2.90 0.02 -1.26 -4.84 135.00 135.41 1rgw s PRO 12 Ca 0.00 0.24 -0.01 0.00 0.02 0.00 0.00 61.00 61.26 1rgw s PRO 12 Cb -0.21 -4.81 0.00 0.00 0.02 0.00 0.00 34.50 29.51 1rgw s PRO 12 CO -0.01 -3.45 0.01 0.91 -0.33 0.00 0.00 177.00 174.14 1rgw n TRP 13 N 14.88 -0.22 -3.66 6.54 7.02 -1.26 -4.94 117.44 135.79 1rgw n TRP 13 Ca 0.37 0.13 -0.37 0.00 -1.02 0.00 0.00 57.50 56.61 1rgw n TRP 13 Cb 0.48 -1.14 -0.08 0.00 -2.42 0.00 0.00 31.31 28.15 1rgw n TRP 13 CO 0.00 0.00 0.00 0.20 -2.02 0.00 0.00 177.69 175.87 1rgw s GLY 14 N -0.07 2.76 0.57 6.99 0.00 -1.26 -4.97 107.32 111.34 1rgw s GLY 14 Ca -0.01 -3.52 0.07 0.00 0.00 0.00 0.00 44.72 41.26 1rgw s GLY 14 CO 0.04 1.15 0.60 -0.11 0.00 0.00 0.00 173.10 174.78 1rgw s PHE 15 N -0.62 1.46 -0.40 1.90 -0.12 -1.26 -2.17 117.98 116.78 1rgw s PHE 15 Ca 0.22 -0.80 -0.11 0.00 -0.05 0.00 0.00 56.93 56.18 1rgw s PHE 15 Cb -0.14 -2.05 0.05 0.00 -0.63 0.00 0.00 43.02 40.25 1rgw s PHE 15 CO -0.08 -0.83 0.24 1.03 -0.05 0.00 0.00 175.22 175.53 1rgw s ARG 16 N -4.48 2.78 -0.24 1.99 3.00 0.60 -4.86 118.95 117.74 1rgw s ARG 16 Ca 0.47 -1.21 -0.19 0.00 0.00 0.00 0.00 55.73 54.80 1rgw s ARG 16 Cb -0.04 -3.79 -0.03 0.00 0.00 0.00 0.00 34.95 31.10 1rgw s ARG 16 CO 0.30 -0.80 0.56 -0.51 0.00 0.00 0.00 175.30 174.85 1rgw s LEU 17 N 1.53 4.09 -0.02 2.53 2.01 -1.26 -0.75 118.68 126.80 1rgw s LEU 17 Ca 0.02 0.65 0.01 0.00 0.01 0.00 0.00 54.13 54.82 1rgw s LEU 17 Cb -0.21 -2.76 0.02 0.00 0.01 0.00 0.00 46.19 43.25 1rgw s LEU 17 CO 0.06 -0.28 -0.01 -1.10 1.01 0.00 0.00 176.35 176.02 1rgw s GLN 18 N 2.16 0.26 1.12 1.70 -0.21 -1.21 -4.96 119.66 118.53 1rgw s GLN 18 Ca 0.24 0.02 0.00 0.00 0.02 0.00 0.00 55.36 55.64 1rgw s GLN 18 Cb -0.16 -0.37 0.00 0.00 1.00 0.00 0.00 33.01 33.48 1rgw s GLN 18 CO 0.09 -0.06 0.00 0.41 -2.12 0.00 0.00 175.29 173.61 1rgw n GLY 19 N 3.72 0.89 0.00 3.09 0.00 -1.26 -4.33 105.19 107.30 1rgw n GLY 19 Ca -0.22 -1.40 0.00 0.00 0.00 0.00 0.00 46.02 44.40 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 2.77 0.25 -0.02 0.00 -1.23 -4.57 105.19 102.40 1rgw n GLY 20 Ca 0.00 -2.10 0.01 0.00 0.00 0.00 0.00 46.02 43.93 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 0.39 0.00 1.61 1.63 -1.71 -2.65 116.57 115.84 1rgw h LYS 21 Ca 0.00 -0.09 0.00 0.00 -0.85 0.00 0.00 60.65 59.71 1rgw h LYS 21 Cb 0.00 -0.05 0.00 0.00 -0.60 0.00 0.00 32.23 31.58 1rgw h LYS 21 CO 0.00 0.48 0.00 0.22 -3.45 0.00 0.00 179.45 176.70 1rgw h ASP 22 N 0.37 0.00 0.00 4.20 3.58 -1.87 -3.15 116.42 119.55 1rgw h ASP 22 Ca 0.08 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.51 1rgw h ASP 22 Cb 0.37 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.42 1rgw h ASP 22 CO 0.02 0.00 -0.52 -0.26 -2.88 0.00 0.00 179.24 175.60 1rgw h PHE 23 N 0.00 0.00 0.00 0.28 0.04 -1.86 -3.49 116.94 111.91 1rgw h PHE 23 Ca 0.00 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.77 1rgw h PHE 23 Cb 0.43 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.58 1rgw h PHE 23 CO 0.00 0.09 0.00 -1.71 -0.60 0.00 0.00 178.31 176.09 1rgw n ASN 24 N -4.62 0.00 -4.94 2.17 2.85 -1.18 -5.12 115.26 104.43 1rgw n ASN 24 Ca -0.08 0.00 -0.24 0.00 -0.11 0.00 0.00 54.58 54.15 1rgw n ASN 24 Cb 0.27 0.00 0.03 0.00 1.24 0.00 0.00 39.78 41.32 1rgw n ASN 24 CO 0.00 0.00 0.00 -0.32 -2.11 0.00 0.00 177.26 174.83 1rgw s MET 25 N -0.41 2.82 0.86 1.20 1.75 -1.02 -4.88 119.30 119.63 1rgw s MET 25 Ca 0.00 -0.33 -0.11 0.00 -1.25 0.00 0.00 55.69 54.00 1rgw s MET 25 Cb 0.00 -2.39 0.11 0.00 2.84 0.00 0.00 34.83 35.39 1rgw s MET 25 CO 0.00 -0.62 1.09 -1.25 -0.65 0.00 0.00 175.02 173.59 1rgw s PRO 26 N -4.84 1.53 -0.60 4.11 0.04 -1.26 -2.99 135.00 130.99 1rgw s PRO 26 Ca 0.53 0.84 -0.27 0.00 0.04 0.00 0.00 61.00 62.15 1rgw s PRO 26 Cb -0.10 -1.84 -0.01 0.00 0.04 0.00 0.00 34.50 32.59 1rgw s PRO 26 CO 0.42 -2.06 1.70 -1.17 0.04 0.00 0.00 177.00 175.92 1rgw s LEU 27 N -6.11 3.31 0.15 -3.56 0.20 -1.26 -3.48 118.68 107.93 1rgw s LEU 27 Ca 0.63 0.29 0.08 0.00 0.69 0.00 0.00 54.13 55.82 1rgw s LEU 27 Cb -0.17 -2.71 -0.04 0.00 -0.43 0.00 0.00 46.19 42.84 1rgw s LEU 27 CO 0.56 -2.13 -0.17 0.42 -0.29 0.00 0.00 176.35 174.74 1rgw s THR 28 N 7.90 1.70 0.13 3.68 -4.23 -1.26 -2.06 115.64 121.50 1rgw s THR 28 Ca 0.61 -1.85 0.08 0.00 -1.18 0.00 0.00 61.69 59.35 1rgw s THR 28 Cb -0.12 -1.76 -0.04 0.00 1.34 0.00 0.00 72.50 71.92 1rgw s THR 28 CO 0.22 -0.32 -0.11 -0.63 -0.54 0.00 0.00 174.62 173.23 1rgw s ILE 29 N -2.01 3.24 0.00 2.99 1.01 -0.39 -3.29 121.20 122.74 1rgw s ILE 29 Ca 0.14 -1.40 0.00 0.00 0.00 0.00 0.00 60.65 59.38 1rgw s ILE 29 Cb -0.06 -2.53 0.00 0.00 0.01 0.00 0.00 42.46 39.88 1rgw s ILE 29 CO 0.06 0.05 0.00 -0.24 0.00 0.00 0.00 174.94 174.81 1rgw n SER 30 N 0.55 0.00 -4.17 3.58 2.88 0.07 -2.43 113.62 114.11 1rgw n SER 30 Ca -0.13 0.00 -0.10 0.00 -1.33 0.00 0.00 58.87 57.30 1rgw n SER 30 Cb 0.53 -0.25 -0.10 0.00 -0.75 0.00 0.00 64.21 63.64 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 -0.52 0.84 0.50 -1.46 3.52 -1.25 -4.45 118.95 116.12 1rgw s ARG 31 Ca 0.00 -1.34 -0.20 0.00 -0.13 0.00 0.00 55.73 54.06 1rgw s ARG 31 Cb 0.00 -0.17 -0.08 0.00 -1.56 0.00 0.00 34.95 33.14 1rgw s ARG 31 CO 0.00 -0.04 1.05 0.42 -0.81 0.00 0.00 175.30 175.93 1rgw s ILE 32 N -3.66 3.70 0.13 4.11 1.09 -1.26 -0.29 121.20 125.02 1rgw s ILE 32 Ca 0.12 1.04 -0.28 0.00 -1.10 0.00 0.00 60.65 60.44 1rgw s ILE 32 Cb 0.06 -3.42 -0.07 0.00 -1.06 0.00 0.00 42.46 37.97 1rgw s ILE 32 CO -0.05 -0.24 0.87 -0.89 -0.10 0.00 0.00 174.94 174.53 1rgw s THR 33 N -1.98 4.44 0.56 2.92 2.01 -0.92 -4.84 115.64 117.84 1rgw s THR 33 Ca 0.68 1.89 0.38 0.00 0.31 0.00 0.00 61.69 64.95 1rgw s THR 33 Cb -0.17 -4.24 0.56 0.00 0.01 0.00 0.00 72.50 68.66 1rgw s THR 33 CO 0.22 0.41 1.68 -0.65 -0.69 0.00 0.00 174.62 175.58 1rgw h PRO 34 N 5.05 0.00 0.00 4.92 0.11 -1.97 -2.67 132.00 137.45 1rgw h PRO 34 Ca -0.44 0.00 -0.11 0.00 0.11 0.00 0.00 66.00 65.55 1rgw h PRO 34 Cb 1.21 0.00 -0.25 0.00 0.11 0.00 0.00 31.00 32.07 1rgw h PRO 34 CO 0.70 0.00 -0.83 0.41 -0.21 0.00 0.00 178.00 178.07 1rgw n GLY 35 N -1.77 2.30 4.00 -0.55 0.00 -1.26 -4.98 105.19 102.93 1rgw n GLY 35 Ca 0.28 -0.95 -0.20 0.00 0.00 0.00 0.00 46.02 45.14 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 -2.34 5.12 0.42 1.61 0.15 -1.01 -4.99 113.70 112.67 1rgw s SER 36 Ca 0.33 -0.36 0.11 0.00 0.70 0.00 0.00 55.95 56.74 1rgw s SER 36 Cb 0.36 -0.39 0.95 0.00 -1.71 0.00 0.00 66.02 65.24 1rgw s SER 36 CO -0.13 -1.25 2.00 0.50 1.20 0.00 0.00 173.24 175.56 1rgw h LYS 37 N 0.09 0.47 -1.05 5.44 3.11 -1.89 -2.14 116.57 120.60 1rgw h LYS 37 Ca -0.38 -0.03 0.29 0.00 -2.81 0.00 0.00 60.65 57.73 1rgw h LYS 37 Cb 1.28 -0.11 -0.05 0.00 -1.00 0.00 0.00 32.23 32.35 1rgw h LYS 37 CO 0.45 0.31 0.74 0.00 -2.81 0.00 0.00 179.45 178.14 1rgw h ALA 38 N 1.70 2.80 0.02 5.00 0.00 -1.90 -2.62 119.26 124.27 1rgw h ALA 38 Ca 0.25 -0.01 -0.27 0.00 0.00 0.00 0.00 54.91 54.87 1rgw h ALA 38 Cb 0.35 0.06 -0.04 0.00 0.00 0.00 0.00 17.79 18.16 1rgw h ALA 38 CO -0.07 -1.13 -1.46 0.00 0.00 0.00 0.00 179.25 176.59 1rgw h ALA 39 N 1.51 0.55 -0.36 0.00 0.00 -1.63 -3.42 119.26 115.90 1rgw h ALA 39 Ca 0.52 -1.23 0.07 0.00 0.00 0.00 0.00 54.91 54.27 1rgw h ALA 39 Cb 1.88 0.25 -0.06 0.00 0.00 0.00 0.00 17.79 19.86 1rgw h ALA 39 CO -0.08 1.40 -0.02 1.96 0.00 0.00 0.00 179.25 182.51 1rgw h GLN 40 N 0.01 0.07 0.00 0.00 4.20 -1.57 -3.45 115.11 114.38 1rgw h GLN 40 Ca -0.19 -0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.51 1rgw h GLN 40 Cb 1.94 -0.02 0.00 0.00 0.30 0.00 0.00 27.48 29.70 1rgw h GLN 40 CO 0.11 0.05 0.00 -1.13 -0.67 0.00 0.00 178.83 177.19 1rgw n SER 41 N -5.21 0.00 -1.14 1.46 3.41 -1.26 -4.97 113.62 105.90 1rgw n SER 41 Ca 0.02 0.00 0.09 0.00 -0.26 0.00 0.00 58.87 58.72 1rgw n SER 41 Cb 0.19 0.00 0.27 0.00 -0.26 0.00 0.00 64.21 64.42 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 2.96 -2.46 4.33 6.02 -1.26 -4.93 117.38 122.04 1rgw n GLN 42 Ca 0.00 -2.52 -0.43 0.00 -0.01 0.00 0.00 57.00 54.05 1rgw n GLN 42 Cb 0.00 -1.54 -0.02 0.00 1.02 0.00 0.00 30.24 29.70 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 -1.23 4.08 -0.58 1.08 2.96 -1.26 -4.91 118.68 118.82 1rgw s LEU 43 Ca 0.41 1.49 0.06 0.00 -0.22 0.00 0.00 54.13 55.87 1rgw s LEU 43 Cb 0.23 -3.54 0.28 0.00 0.50 0.00 0.00 46.19 43.66 1rgw s LEU 43 CO 0.25 -0.84 0.78 -1.20 -1.32 0.00 0.00 176.35 174.01 1rgw n SER 44 N 6.87 3.35 -4.57 3.68 7.64 -1.26 -4.68 113.62 124.65 1rgw n SER 44 Ca 0.14 -3.39 -0.41 0.00 1.01 0.00 0.00 58.87 56.22 1rgw n SER 44 Cb 0.46 -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 -2.60 3.06 0.00 1.43 0.74 -1.26 -4.52 119.66 116.50 1rgw s GLN 45 Ca 0.42 0.64 0.00 0.00 0.05 0.00 0.00 55.36 56.47 1rgw s GLN 45 Cb 0.20 -4.24 0.00 0.00 1.10 0.00 0.00 33.01 30.08 1rgw s GLN 45 CO -0.06 -2.22 0.00 0.41 -0.55 0.00 0.00 175.29 172.86 1rgw n GLY 46 N 5.45 -0.78 0.00 2.59 0.00 -1.26 -4.40 105.19 106.79 1rgw n GLY 46 Ca 0.17 0.29 0.00 0.00 0.00 0.00 0.00 46.02 46.48 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 -4.59 1.61 2.03 -1.02 -4.70 116.55 109.88 1rgw n ASP 47 Ca 0.00 -0.10 -0.42 0.00 0.52 0.00 0.00 54.79 54.79 1rgw n ASP 47 Cb 0.00 0.00 -0.04 0.00 -0.72 0.00 0.00 41.12 40.36 1rgw n ASP 47 CO 0.00 0.00 0.00 -0.22 -1.92 0.00 0.00 177.20 175.06 1rgw s LEU 48 N 0.00 4.05 0.13 -2.67 0.20 -1.26 -1.26 118.68 117.86 1rgw s LEU 48 Ca 0.00 0.47 -0.25 0.00 0.69 0.00 0.00 54.13 55.03 1rgw s LEU 48 Cb 0.00 -3.17 -0.07 0.00 -0.43 0.00 0.00 46.19 42.52 1rgw s LEU 48 CO 0.00 -0.82 0.79 -0.69 -0.29 0.00 0.00 176.35 175.33 1rgw s VAL 49 N 3.35 4.47 -0.10 1.68 1.01 -0.87 -1.07 120.40 128.87 1rgw s VAL 49 Ca 0.36 1.71 -0.08 0.00 0.00 0.00 0.00 61.98 63.97 1rgw s VAL 49 Cb -0.12 -4.14 -0.03 0.00 0.00 0.00 0.00 36.38 32.09 1rgw s VAL 49 CO 0.18 0.47 -0.15 0.52 0.00 0.00 0.00 175.10 176.13 1rgw n VAL 50 N 1.99 0.90 -4.14 2.92 0.31 0.15 -4.69 118.33 115.76 1rgw n VAL 50 Ca -0.04 0.31 -0.16 0.00 -0.01 0.00 0.00 64.34 64.43 1rgw n VAL 50 Cb 0.49 -2.05 -0.12 0.00 -0.91 0.00 0.00 33.84 31.26 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 -2.87 0.93 -0.07 3.52 0.00 -0.45 -1.20 121.76 121.62 1rgw s ALA 51 Ca -0.12 -0.88 -0.03 0.00 0.00 0.00 0.00 51.96 50.93 1rgw s ALA 51 Cb 0.02 -0.05 0.04 0.00 0.00 0.00 0.00 23.12 23.13 1rgw s ALA 51 CO 0.18 0.10 0.13 -1.50 0.00 0.00 0.00 175.76 174.67 1rgw s ILE 52 N -1.26 -0.16 -1.40 0.00 2.07 0.47 -1.05 121.20 119.88 1rgw s ILE 52 Ca -0.05 0.30 0.00 0.00 -1.41 0.00 0.00 60.65 59.50 1rgw s ILE 52 Cb -0.10 -0.23 0.00 0.00 0.13 0.00 0.00 42.46 42.26 1rgw s ILE 52 CO 0.01 0.13 0.00 -0.67 -1.91 0.00 0.00 174.94 172.50 1rgw n ASP 53 N 4.88 -3.74 0.00 4.50 2.03 -0.47 -0.90 116.55 122.86 1rgw n ASP 53 Ca -0.13 0.30 0.00 0.00 0.52 0.00 0.00 54.79 55.48 1rgw n ASP 53 Cb 0.50 -3.41 0.00 0.00 -0.72 0.00 0.00 41.12 37.50 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 0.75 3.37 0.27 0.00 -1.26 -5.02 105.19 102.93 1rgw n GLY 54 Ca -0.14 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.55 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 -2.30 2.88 0.37 1.61 1.01 -0.07 -5.03 120.40 118.87 1rgw s VAL 55 Ca 0.00 -0.74 -0.24 0.00 0.00 0.00 0.00 61.98 61.00 1rgw s VAL 55 Cb 0.00 -2.17 -0.10 0.00 0.00 0.00 0.00 36.38 34.11 1rgw s VAL 55 CO 0.00 0.55 0.95 0.54 0.00 0.00 0.00 175.10 177.14 1rgw s ASN 56 N 0.06 7.15 0.00 3.32 4.22 -1.26 -0.39 114.94 128.04 1rgw s ASN 56 Ca -0.06 1.80 0.28 0.00 -2.14 0.00 0.00 52.86 52.73 1rgw s ASN 56 Cb -0.15 -2.57 1.20 0.00 1.28 0.00 0.00 41.25 41.02 1rgw s ASN 56 CO 0.05 -0.21 1.89 0.35 -2.04 0.00 0.00 177.10 177.14 1rgw n THR 57 N 0.07 0.10 -0.31 0.54 -2.24 -0.34 -4.29 114.28 107.81 1rgw n THR 57 Ca 0.04 0.03 0.20 0.00 -2.27 0.00 0.00 64.05 62.05 1rgw n THR 57 Cb 0.51 -0.55 0.47 0.00 -2.10 0.00 0.00 70.33 68.66 1rgw n THR 57 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 1rgw h ASP 58 N 0.00 0.51 -0.14 3.42 5.19 -1.92 -1.09 116.42 122.39 1rgw h ASP 58 Ca 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 57.03 56.49 1rgw h ASP 58 Cb 0.45 -0.01 0.00 0.00 0.18 0.00 0.00 39.33 39.96 1rgw h ASP 58 CO 0.00 0.14 0.00 1.07 -3.12 0.00 0.00 179.24 177.33 1rgw n THR 59 N -4.64 0.25 -3.98 0.35 5.66 -1.26 -5.01 114.28 105.65 1rgw n THR 59 Ca 0.24 -0.63 -0.30 0.00 -3.05 0.00 0.00 64.05 60.31 1rgw n THR 59 Cb 0.78 1.12 -0.05 0.00 -1.55 0.00 0.00 70.33 70.63 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 -1.25 3.21 0.53 1.09 -1.94 -0.41 -5.10 119.30 115.43 1rgw s MET 60 Ca 0.22 -0.59 0.07 0.00 -1.71 0.00 0.00 55.69 53.69 1rgw s MET 60 Cb 0.14 -2.89 0.04 0.00 2.01 0.00 0.00 34.83 34.13 1rgw s MET 60 CO 0.21 0.57 0.51 0.95 -0.01 0.00 0.00 175.02 177.24 1rgw s THR 61 N -1.53 1.99 0.21 2.05 -4.23 -1.26 -4.24 115.64 108.63 1rgw s THR 61 Ca 0.33 -1.33 -0.09 0.00 -1.18 0.00 0.00 61.69 59.42 1rgw s THR 61 Cb -0.12 -2.31 0.15 0.00 1.34 0.00 0.00 72.50 71.56 1rgw s THR 61 CO 0.26 0.00 1.77 -0.74 -0.54 0.00 0.00 174.62 175.36 1rgw h HIS 62 N 0.64 0.53 -0.14 3.99 2.76 -1.92 -1.47 115.15 119.55 1rgw h HIS 62 Ca -0.36 0.03 -0.00 0.00 -2.20 0.00 0.00 60.37 57.84 1rgw h HIS 62 Cb 1.29 -0.14 -0.01 0.00 1.55 0.00 0.00 27.41 30.11 1rgw h HIS 62 CO 0.74 0.19 0.08 1.25 -1.30 0.00 0.00 177.93 178.88 1rgw h LEU 63 N 0.52 0.17 -0.04 0.26 5.85 -1.96 -1.93 115.31 118.18 1rgw h LEU 63 Ca 0.32 -0.06 0.03 0.00 0.84 0.00 0.00 57.88 59.01 1rgw h LEU 63 Cb 0.33 -0.04 -0.04 0.00 0.37 0.00 0.00 40.66 41.28 1rgw h LEU 63 CO -0.26 0.17 -0.22 -0.33 -0.34 0.00 0.00 178.44 177.46 1rgw h GLU 64 N 0.14 -0.31 -0.34 1.25 4.39 -1.87 -0.11 114.58 117.73 1rgw h GLU 64 Ca 0.05 0.02 -0.11 0.00 0.34 0.00 0.00 59.36 59.66 1rgw h GLU 64 Cb 0.04 0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 28.75 1rgw h GLU 64 CO -0.01 -0.21 -0.22 0.00 -1.16 0.00 0.00 179.01 177.41 1rgw h ALA 65 N 0.59 0.97 -0.51 3.43 0.00 -1.31 -0.20 119.26 122.22 1rgw h ALA 65 Ca 0.07 -0.36 0.05 0.00 0.00 0.00 0.00 54.91 54.68 1rgw h ALA 65 Cb 0.42 -0.14 -0.05 0.00 0.00 0.00 0.00 17.79 18.02 1rgw h ALA 65 CO -0.23 0.60 0.24 0.37 0.00 0.00 0.00 179.25 180.23 1rgw h GLN 66 N 0.59 0.45 -0.34 0.00 5.75 -1.15 -1.25 115.11 119.15 1rgw h GLN 66 Ca 0.08 -0.03 -0.07 0.00 -0.15 0.00 0.00 58.65 58.49 1rgw h GLN 66 Cb 0.70 -0.10 -0.02 0.00 1.07 0.00 0.00 27.48 29.13 1rgw h GLN 66 CO 0.05 0.30 -0.07 -0.91 -2.65 0.00 0.00 178.83 175.55 1rgw h ASN 67 N 0.46 0.54 0.17 -0.69 2.35 -0.58 -0.00 115.58 117.83 1rgw h ASN 67 Ca 0.23 -0.13 -0.01 0.00 -0.55 0.00 0.00 56.30 55.85 1rgw h ASN 67 Cb 0.18 -0.14 0.00 0.00 0.05 0.00 0.00 38.32 38.41 1rgw h ASN 67 CO -0.19 0.66 -0.08 0.11 -1.65 0.00 0.00 177.43 176.28 1rgw h LYS 68 N 0.53 -0.22 0.13 0.81 1.79 -0.65 -3.12 116.57 115.85 1rgw h LYS 68 Ca 0.10 0.01 0.01 0.00 -2.18 0.00 0.00 60.65 58.60 1rgw h LYS 68 Cb 0.44 0.05 -0.04 0.00 -1.58 0.00 0.00 32.23 31.10 1rgw h LYS 68 CO 0.02 0.04 -0.42 0.82 -1.08 0.00 0.00 179.45 178.84 1rgw h ILE 69 N -0.46 0.00 0.00 1.86 2.04 -1.19 -3.25 117.51 116.51 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 0.36 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.44 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 -4.84 0.73 -0.18 2.37 4.01 -0.02 -2.10 118.16 118.13 1rgw n LYS 70 Ca -0.07 0.00 0.08 0.00 -0.51 0.00 0.00 58.31 57.81 1rgw n LYS 70 Cb 0.33 -1.41 0.17 0.00 -0.51 0.00 0.00 35.03 33.61 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 -0.91 3.01 -4.63 4.39 3.41 -1.18 -4.95 113.62 112.76 1rgw n SER 71 Ca 0.14 -1.90 -0.33 0.00 -0.26 0.00 0.00 58.87 56.52 1rgw n SER 71 Cb 0.07 -0.23 -0.10 0.00 -0.26 0.00 0.00 64.21 63.68 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 -1.07 3.13 0.00 7.33 0.00 -0.89 -4.98 121.76 125.27 1rgw s ALA 72 Ca 0.28 -0.94 0.00 0.00 0.00 0.00 0.00 51.96 51.30 1rgw s ALA 72 Cb 0.16 -1.27 0.00 0.00 0.00 0.00 0.00 23.12 22.01 1rgw s ALA 72 CO 0.21 0.61 0.00 -1.13 0.00 0.00 0.00 175.76 175.45 1rgw n SER 73 N 1.74 0.00 -0.33 0.00 3.41 -1.26 -4.73 113.62 112.45 1rgw n SER 73 Ca -0.16 0.00 -0.03 0.00 -0.26 0.00 0.00 58.87 58.41 1rgw n SER 73 Cb 0.53 0.01 0.09 0.00 -0.26 0.00 0.00 64.21 64.58 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 1.15 -1.81 7.33 0.05 -1.91 -2.91 116.97 118.87 1rgw h TYR 74 Ca 0.00 0.01 0.01 0.00 0.05 0.00 0.00 58.73 58.80 1rgw h TYR 74 Cb 0.00 -0.38 -0.23 0.00 1.01 0.00 0.00 36.73 37.13 1rgw h TYR 74 CO 0.00 0.75 0.30 0.54 -1.05 0.00 0.00 178.16 178.69 1rgw s ASN 75 N -6.07 -0.59 -0.18 3.88 6.03 -1.26 -4.65 114.94 112.09 1rgw s ASN 75 Ca -0.13 1.07 0.01 0.00 -1.03 0.00 0.00 52.86 52.78 1rgw s ASN 75 Cb 0.17 1.06 0.02 0.00 -3.03 0.00 0.00 41.25 39.46 1rgw s ASN 75 CO 0.81 -0.25 -0.19 -0.22 -2.03 0.00 0.00 177.10 175.22 1rgw s LEU 76 N 0.06 2.21 -0.21 3.54 2.96 0.11 -4.89 118.68 122.46 1rgw s LEU 76 Ca 0.00 -0.65 -0.08 0.00 -0.22 0.00 0.00 54.13 53.18 1rgw s LEU 76 Cb -0.04 -1.50 -0.04 0.00 0.50 0.00 0.00 46.19 45.11 1rgw s LEU 76 CO -0.01 -0.01 0.09 -0.44 -1.32 0.00 0.00 176.35 174.66 1rgw s SER 77 N 1.30 5.64 0.05 3.68 0.01 -1.26 -0.25 113.70 122.87 1rgw s SER 77 Ca 0.05 0.03 0.09 0.00 1.31 0.00 0.00 55.95 57.43 1rgw s SER 77 Cb -0.13 -1.99 -0.03 0.00 0.21 0.00 0.00 66.02 64.08 1rgw s SER 77 CO -0.12 0.11 -0.25 -0.76 0.41 0.00 0.00 173.24 172.63 1rgw s LEU 78 N 0.77 2.17 -0.11 2.44 2.01 -0.54 -1.37 118.68 124.06 1rgw s LEU 78 Ca 0.04 -0.58 -0.02 0.00 0.01 0.00 0.00 54.13 53.58 1rgw s LEU 78 Cb -0.13 -1.21 0.04 0.00 0.01 0.00 0.00 46.19 44.89 1rgw s LEU 78 CO 0.02 0.23 0.02 -0.89 1.01 0.00 0.00 176.35 176.75 1rgw s THR 79 N -0.81 0.33 0.22 5.49 2.01 -0.21 -1.98 115.64 120.67 1rgw s THR 79 Ca 0.11 -0.06 0.02 0.00 0.31 0.00 0.00 61.69 62.07 1rgw s THR 79 Cb -0.10 -0.63 -0.05 0.00 0.01 0.00 0.00 72.50 71.73 1rgw s THR 79 CO 0.02 0.08 0.04 -1.48 -0.69 0.00 0.00 174.62 172.59 1rgw s LEU 80 N 1.98 1.91 0.64 4.42 2.34 -1.09 0.34 118.68 129.21 1rgw s LEU 80 Ca 0.03 -1.27 -0.14 0.00 0.06 0.00 0.00 54.13 52.81 1rgw s LEU 80 Cb -0.14 -0.04 -0.02 0.00 -0.56 0.00 0.00 46.19 45.43 1rgw s LEU 80 CO -0.06 -0.63 1.06 -1.10 -1.06 0.00 0.00 176.35 174.56 1rgw s GLN 81 N -3.96 3.11 -0.06 1.48 -0.21 -0.23 -1.38 119.66 118.41 1rgw s GLN 81 Ca 0.31 1.14 0.02 0.00 0.02 0.00 0.00 55.36 56.86 1rgw s GLN 81 Cb 0.07 -2.01 0.17 0.00 1.00 0.00 0.00 33.01 32.24 1rgw s GLN 81 CO 0.09 -0.97 0.87 1.17 -2.12 0.00 0.00 175.29 174.33 1rgw n LYS 82 N -2.45 1.70 -2.94 2.91 3.00 -0.15 -4.66 118.16 115.56 1rgw n LYS 82 Ca 0.09 -0.67 -0.02 0.00 -0.00 0.00 0.00 58.31 57.71 1rgw n LYS 82 Cb 0.53 -1.56 0.00 0.00 0.00 0.00 0.00 35.03 34.00 1rgw n LYS 82 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 1rgw n SER 83 N 0.14 -7.57 -4.67 3.14 2.88 -1.26 -5.04 113.62 101.23 1rgw n SER 83 Ca 0.08 0.08 -0.35 0.00 -1.33 0.00 0.00 58.87 57.35 1rgw n SER 83 Cb 0.53 -5.14 -0.09 0.00 -0.75 0.00 0.00 64.21 58.75 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 -2.88 3.39 0.00 -1.46 -0.14 -1.26 -5.18 119.74 112.20 1rgw s LYS 84 Ca 0.06 -0.37 0.00 0.00 -1.36 0.00 0.00 55.97 54.30 1rgw s LYS 84 Cb -0.02 -2.96 0.00 0.00 -1.68 0.00 0.00 37.83 33.17 1rgw s LYS 84 CO 0.72 0.54 0.00 -2.13 -0.76 0.00 0.00 175.35 173.72