#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rwu s LYS 2 N 0.00 3.52 -0.02 0.03 1.02 -1.26 -5.01 119.74 118.01 1rwu s LYS 2 Ca 0.00 -0.57 -0.25 0.00 0.02 0.00 0.00 55.97 55.17 1rwu s LYS 2 Cb 0.00 -3.02 -0.19 0.00 -0.52 0.00 0.00 37.83 34.09 1rwu s LYS 2 CO 0.00 -0.05 1.19 1.79 -0.92 0.00 0.00 175.35 177.36 1rwu h THR 3 N 5.50 1.23 -0.03 2.17 1.35 -1.92 -3.33 112.91 117.88 1rwu h THR 3 Ca -0.37 -1.10 -0.17 0.00 -0.55 0.00 0.00 66.41 64.23 1rwu h THR 3 Cb 1.18 1.93 -0.35 0.00 -1.73 0.00 0.00 68.15 69.17 1rwu h THR 3 CO 0.60 0.27 -0.99 0.29 -0.25 0.00 0.00 175.52 175.44 1rwu n LYS 4 N -4.90 0.25 -4.57 4.72 4.01 -1.26 -3.70 118.16 112.71 1rwu n LYS 4 Ca -0.09 -2.21 -0.33 0.00 -0.51 0.00 0.00 58.31 55.18 1rwu n LYS 4 Cb 0.26 -0.24 -0.11 0.00 -0.51 0.00 0.00 35.03 34.43 1rwu n LYS 4 CO 0.00 0.00 0.00 -0.51 -1.11 0.00 0.00 177.40 175.78 1rwu s LEU 5 N -0.51 3.09 0.81 -0.35 1.02 -1.26 -5.12 118.68 116.36 1rwu s LEU 5 Ca 0.34 -0.13 -0.11 0.00 0.02 0.00 0.00 54.13 54.25 1rwu s LEU 5 Cb 0.38 -1.73 0.08 0.00 0.02 0.00 0.00 46.19 44.94 1rwu s LEU 5 CO -0.15 0.31 1.09 0.54 0.02 0.00 0.00 176.35 178.16 1rwu s ASN 6 N -1.15 4.28 0.24 2.29 4.22 -1.26 -4.77 114.94 118.79 1rwu s ASN 6 Ca 0.15 1.51 -0.03 0.00 -2.14 0.00 0.00 52.86 52.35 1rwu s ASN 6 Cb -0.11 -2.24 -0.03 0.00 1.28 0.00 0.00 41.25 40.15 1rwu s ASN 6 CO 0.05 -2.13 0.25 -1.83 -2.04 0.00 0.00 177.10 171.40 1rwu s GLU 7 N -5.02 1.40 -0.66 3.55 -1.05 -1.26 -5.06 118.70 110.61 1rwu s GLU 7 Ca 0.61 -1.60 0.03 0.00 -0.15 0.00 0.00 54.97 53.86 1rwu s GLU 7 Cb -0.16 0.34 0.36 0.00 -0.44 0.00 0.00 34.13 34.22 1rwu s GLU 7 CO 0.56 -0.51 1.26 1.28 0.95 0.00 0.00 175.26 178.79 1rwu n LEU 8 N -0.36 5.38 0.01 1.83 7.99 -1.26 -4.73 117.00 125.85 1rwu n LEU 8 Ca 0.02 -5.44 -0.03 0.00 -0.01 0.00 0.00 56.01 50.55 1rwu n LEU 8 Cb 0.64 -0.70 -0.01 0.00 -0.11 0.00 0.00 43.42 43.24 1rwu n LEU 8 CO 0.30 2.22 -0.29 0.18 -1.51 0.00 0.00 177.39 178.29 1rwu n LEU 9 N -0.30 1.05 -3.70 2.23 4.32 -1.26 -5.02 117.00 114.32 1rwu n LEU 9 Ca 0.38 0.15 -0.27 0.00 -0.02 0.00 0.00 56.01 56.25 1rwu n LEU 9 Cb 0.41 -0.35 0.04 0.00 -1.62 0.00 0.00 43.42 41.90 1rwu n LEU 9 CO 0.39 -0.45 0.14 -0.62 -1.22 0.00 0.00 177.39 175.63 1rwu n GLU 10 N -3.58 -6.19 -3.84 3.23 4.71 -1.23 -4.96 120.64 108.78 1rwu n GLU 10 Ca -0.05 0.70 -0.36 0.00 -0.01 0.00 0.00 57.16 57.44 1rwu n GLU 10 Cb 0.24 -5.64 -0.13 0.00 -1.01 0.00 0.00 31.44 24.90 1rwu n GLU 10 CO 0.00 0.00 0.00 0.12 0.09 0.00 0.00 177.13 177.34 1rwu s PHE 11 N -3.27 3.02 -0.32 -0.32 5.36 -0.59 -4.96 117.98 116.90 1rwu s PHE 11 Ca 0.60 -0.78 -0.29 0.00 -0.96 0.00 0.00 56.93 55.50 1rwu s PHE 11 Cb -0.29 -2.17 -0.01 0.00 -0.34 0.00 0.00 43.02 40.22 1rwu s PHE 11 CO 0.74 -0.49 1.64 -1.25 -1.46 0.00 0.00 175.22 174.39 1rwu s PRO 12 N 1.52 3.53 0.02 10.12 0.04 -1.26 -4.02 135.00 144.95 1rwu s PRO 12 Ca 0.06 1.36 0.02 0.00 0.04 0.00 0.00 61.00 62.47 1rwu s PRO 12 Cb -0.15 -4.10 -0.01 0.00 0.04 0.00 0.00 34.50 30.28 1rwu s PRO 12 CO -0.00 -1.61 -0.06 -0.08 0.04 0.00 0.00 177.00 175.29 1rwu s THR 13 N 6.00 0.40 0.02 1.26 -1.32 -0.91 -4.89 115.64 116.21 1rwu s THR 13 Ca 0.72 -0.58 -0.30 0.00 -1.21 0.00 0.00 61.69 60.32 1rwu s THR 13 Cb -0.21 -0.41 -0.06 0.00 -1.51 0.00 0.00 72.50 70.31 1rwu s THR 13 CO 0.32 -0.13 1.36 -2.16 -2.21 0.00 0.00 174.62 171.80 1rwu s PRO 14 N -0.77 4.31 -0.48 7.08 0.04 -1.26 -1.69 135.00 142.23 1rwu s PRO 14 Ca -0.04 1.93 -0.09 0.00 0.04 0.00 0.00 61.00 62.84 1rwu s PRO 14 Cb -0.05 -3.50 0.12 0.00 0.04 0.00 0.00 34.50 31.11 1rwu s PRO 14 CO -0.00 -0.51 0.35 -0.06 0.04 0.00 0.00 177.00 176.82 1rwu s PHE 15 N 2.04 3.44 -0.92 0.56 0.08 0.92 -4.94 117.98 119.14 1rwu s PHE 15 Ca 0.63 -1.91 -0.24 0.00 0.12 0.00 0.00 56.93 55.53 1rwu s PHE 15 Cb -0.31 -3.49 0.03 0.00 -0.57 0.00 0.00 43.02 38.67 1rwu s PHE 15 CO 0.27 -0.99 1.50 0.99 -0.10 0.00 0.00 175.22 176.88 1rwu s THR 16 N 1.32 3.79 -0.46 0.64 2.01 -1.26 -3.52 115.64 118.15 1rwu s THR 16 Ca 0.06 -0.41 -0.15 0.00 0.31 0.00 0.00 61.69 61.51 1rwu s THR 16 Cb -0.26 -4.84 0.07 0.00 0.01 0.00 0.00 72.50 67.48 1rwu s THR 16 CO -0.01 -1.75 0.37 -0.31 -0.69 0.00 0.00 174.62 172.24 1rwu s TYR 17 N 6.00 3.25 -0.96 4.92 1.51 -0.98 -4.80 117.35 126.28 1rwu s TYR 17 Ca 0.48 -0.92 -0.23 0.00 -1.01 0.00 0.00 57.07 55.38 1rwu s TYR 17 Cb -0.03 -3.07 0.05 0.00 -0.11 0.00 0.00 41.96 38.80 1rwu s TYR 17 CO -0.02 -0.77 1.39 0.21 -1.11 0.00 0.00 175.55 175.25 1rwu s LYS 18 N 1.63 3.52 -0.84 -0.62 2.36 -1.26 -0.52 119.74 124.01 1rwu s LYS 18 Ca 0.04 -1.02 -0.25 0.00 -2.55 0.00 0.00 55.97 52.19 1rwu s LYS 18 Cb -0.23 -5.12 0.03 0.00 -1.05 0.00 0.00 37.83 31.45 1rwu s LYS 18 CO 0.07 -2.16 1.43 0.08 1.55 0.00 0.00 175.35 176.31 1rwu s VAL 19 N 4.93 3.74 0.10 4.02 1.01 0.31 -0.06 120.40 134.45 1rwu s VAL 19 Ca 0.43 -0.06 0.01 0.00 0.00 0.00 0.00 61.98 62.36 1rwu s VAL 19 Cb -0.02 -4.84 -0.04 0.00 0.00 0.00 0.00 36.38 31.49 1rwu s VAL 19 CO -0.06 -1.76 0.22 -0.32 0.00 0.00 0.00 175.10 173.19 1rwu s MET 20 N 5.65 3.37 0.00 2.72 0.00 0.11 -2.01 119.30 129.14 1rwu s MET 20 Ca 0.44 -0.53 0.00 0.00 0.00 0.00 0.00 55.69 55.59 1rwu s MET 20 Cb -0.05 -2.97 0.00 0.00 0.00 0.00 0.00 34.83 31.80 1rwu s MET 20 CO 0.06 0.57 0.00 0.41 0.00 0.00 0.00 175.02 176.06 1rwu n GLY 21 N -0.00 -0.92 3.78 2.11 0.00 -0.93 -0.25 105.19 108.98 1rwu n GLY 21 Ca -0.06 -0.90 -0.33 0.00 0.00 0.00 0.00 46.02 44.73 1rwu n GLY 21 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1rwu s GLN 22 N -0.85 3.02 -0.38 1.61 0.74 -0.86 -1.72 119.66 121.21 1rwu s GLN 22 Ca 0.00 1.34 -0.36 0.00 0.05 0.00 0.00 55.36 56.38 1rwu s GLN 22 Cb 0.00 -1.98 -0.12 0.00 1.10 0.00 0.00 33.01 32.00 1rwu s GLN 22 CO 0.00 -1.07 2.20 0.00 -0.55 0.00 0.00 175.29 175.87 1rwu n ALA 23 N -2.21 0.95 -3.88 1.58 0.00 -0.76 -4.50 120.51 111.69 1rwu n ALA 23 Ca 0.10 -0.04 -0.28 0.00 0.00 0.00 0.00 53.44 53.21 1rwu n ALA 23 Cb 0.52 -2.49 -0.16 0.00 0.00 0.00 0.00 19.45 17.32 1rwu n ALA 23 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.50 176.33 1rwu s LEU 24 N 7.25 1.62 0.39 0.00 1.98 -1.26 -4.97 118.68 123.69 1rwu s LEU 24 Ca 1.11 -0.69 0.19 0.00 -2.89 0.00 0.00 54.13 51.85 1rwu s LEU 24 Cb -0.94 -0.90 0.73 0.00 0.66 0.00 0.00 46.19 45.74 1rwu s LEU 24 CO 0.51 -0.20 1.76 1.55 -1.89 0.00 0.00 176.35 178.08 1rwu h PRO 25 N 8.12 0.00 -0.00 0.98 0.13 -2.04 -2.90 132.00 136.29 1rwu h PRO 25 Ca -0.23 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.90 1rwu h PRO 25 Cb 1.11 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.24 1rwu h PRO 25 CO 0.39 0.35 -0.06 -1.91 -0.23 0.00 0.00 178.00 176.54 1rwu n GLU 26 N -3.54 0.40 0.05 0.86 0.00 -1.26 -3.99 120.64 113.16 1rwu n GLU 26 Ca -0.00 -0.07 -0.12 0.00 0.00 0.00 0.00 57.16 56.97 1rwu n GLU 26 Cb 0.49 -1.50 -0.07 0.00 0.00 0.00 0.00 31.44 30.36 1rwu n GLU 26 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.13 178.38 1rwu h LEU 27 N 0.16 -0.03 -1.11 4.31 5.85 -1.81 -0.29 115.31 122.39 1rwu h LEU 27 Ca 0.00 -0.04 -0.07 0.00 0.84 0.00 0.00 57.88 58.61 1rwu h LEU 27 Cb 0.36 0.01 -0.02 0.00 0.37 0.00 0.00 40.66 41.38 1rwu h LEU 27 CO 0.00 0.02 -0.14 1.62 -0.34 0.00 0.00 178.44 179.59 1rwu h VAL 28 N -0.08 1.23 -0.19 1.05 3.04 -1.79 0.82 116.25 120.33 1rwu h VAL 28 Ca -0.00 -1.02 -0.03 0.00 -1.01 0.00 0.00 66.70 64.63 1rwu h VAL 28 Cb 0.07 1.19 -0.01 0.00 -2.01 0.00 0.00 31.29 30.53 1rwu h VAL 28 CO 0.01 0.33 -0.02 -0.78 -1.01 0.00 0.00 177.57 176.10 1rwu h ASP 29 N 0.42 0.34 0.54 3.17 3.58 -1.65 -2.43 116.42 120.39 1rwu h ASP 29 Ca 0.08 -0.33 -0.13 0.00 0.42 0.00 0.00 57.03 57.06 1rwu h ASP 29 Cb 0.50 -0.09 -0.02 0.00 1.72 0.00 0.00 39.33 41.44 1rwu h ASP 29 CO 0.03 0.59 -0.61 -0.61 -2.88 0.00 0.00 179.24 175.76 1rwu h GLN 30 N 0.08 0.07 -0.31 0.28 5.75 -0.91 -2.34 115.11 117.74 1rwu h GLN 30 Ca 0.05 -0.05 -0.01 0.00 -0.15 0.00 0.00 58.65 58.49 1rwu h GLN 30 Cb 0.43 0.01 -0.01 0.00 1.07 0.00 0.00 27.48 28.97 1rwu h GLN 30 CO 0.01 0.66 0.14 0.28 -2.65 0.00 0.00 178.83 177.27 1rwu h VAL 31 N 0.05 1.17 0.01 2.39 2.07 -0.70 0.55 116.25 121.79 1rwu h VAL 31 Ca -0.01 -0.50 -0.22 0.00 0.82 0.00 0.00 66.70 66.80 1rwu h VAL 31 Cb 1.09 0.92 -0.00 0.00 -1.52 0.00 0.00 31.29 31.78 1rwu h VAL 31 CO 0.08 0.18 -0.94 1.62 0.02 0.00 0.00 177.57 178.53 1rwu h VAL 32 N 0.36 1.43 0.03 2.57 3.04 -1.43 -2.03 116.25 120.22 1rwu h VAL 32 Ca 0.11 -2.51 -0.23 0.00 -1.01 0.00 0.00 66.70 63.05 1rwu h VAL 32 Cb 0.15 2.45 0.00 0.00 -2.01 0.00 0.00 31.29 31.88 1rwu h VAL 32 CO -0.01 0.75 -0.99 1.05 -1.01 0.00 0.00 177.57 177.35 1rwu h GLU 33 N 0.20 0.35 0.06 4.17 -0.00 -1.36 -1.97 114.58 116.02 1rwu h GLU 33 Ca -0.07 -0.41 -0.24 0.00 -0.00 0.00 0.00 59.36 58.63 1rwu h GLU 33 Cb 1.58 0.13 -0.00 0.00 -0.00 0.00 0.00 28.75 30.45 1rwu h GLU 33 CO 0.16 1.11 -1.08 -0.24 -0.00 0.00 0.00 179.01 178.95 1rwu h VAL 34 N 0.18 1.51 -0.02 -1.06 3.04 -0.97 -2.21 116.25 116.72 1rwu h VAL 34 Ca -0.09 -2.91 -0.16 0.00 -1.01 0.00 0.00 66.70 62.54 1rwu h VAL 34 Cb 1.65 2.74 -0.02 0.00 -2.01 0.00 0.00 31.29 33.65 1rwu h VAL 34 CO 0.17 0.85 -0.72 1.62 -1.01 0.00 0.00 177.57 178.47 1rwu h VAL 35 N 0.10 1.47 -0.01 1.51 3.04 -1.43 -3.00 116.25 117.93 1rwu h VAL 35 Ca -0.09 -2.35 -0.21 0.00 -1.01 0.00 0.00 66.70 63.04 1rwu h VAL 35 Cb 1.78 2.26 -0.00 0.00 -2.01 0.00 0.00 31.29 33.32 1rwu h VAL 35 CO 0.17 0.68 -0.90 -0.61 -1.01 0.00 0.00 177.57 175.91 1rwu h GLN 36 N 0.08 0.36 0.00 4.17 4.15 -1.38 0.24 115.11 122.73 1rwu h GLN 36 Ca -0.02 -0.38 -0.03 0.00 0.77 0.00 0.00 58.65 58.99 1rwu h GLN 36 Cb 1.28 0.10 -0.00 0.00 0.21 0.00 0.00 27.48 29.07 1rwu h GLN 36 CO 0.10 1.05 -0.14 0.00 -1.93 0.00 0.00 178.83 177.92 1rwu h ARG 37 N 0.21 0.00 0.00 1.69 3.08 -1.34 -3.31 114.38 114.71 1rwu h ARG 37 Ca -0.06 0.00 -0.33 0.00 0.07 0.00 0.00 59.98 59.66 1rwu h ARG 37 Cb 1.52 0.00 -0.05 0.00 0.08 0.00 0.00 29.97 31.52 1rwu h ARG 37 CO 0.15 0.14 -2.15 0.72 -1.07 0.00 0.00 179.97 177.77 1rwu n HIS 38 N -3.56 0.00 -3.65 3.04 8.25 -1.14 -5.00 115.22 113.16 1rwu n HIS 38 Ca -0.01 0.00 -0.28 0.00 -0.26 0.00 0.00 57.72 57.16 1rwu n HIS 38 Cb 0.28 -0.75 -0.03 0.00 1.12 0.00 0.00 29.99 30.61 1rwu n HIS 38 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1rwu s ALA 39 N -2.39 3.80 0.16 -1.41 0.00 0.83 -5.01 121.76 117.74 1rwu s ALA 39 Ca -0.28 -0.74 -0.09 0.00 0.00 0.00 0.00 51.96 50.84 1rwu s ALA 39 Cb 0.09 -2.06 0.01 0.00 0.00 0.00 0.00 23.12 21.17 1rwu s ALA 39 CO 0.40 0.46 1.52 -1.00 0.00 0.00 0.00 175.76 177.14 1rwu h PRO 40 N 2.13 0.93 -6.10 0.00 0.13 -1.82 -3.39 132.00 123.87 1rwu h PRO 40 Ca -0.47 -0.44 -0.59 0.00 -0.87 0.00 0.00 66.00 63.62 1rwu h PRO 40 Cb 1.19 -0.01 -0.04 0.00 0.13 0.00 0.00 31.00 32.27 1rwu h PRO 40 CO 0.69 1.10 -0.29 0.20 -0.23 0.00 0.00 178.00 179.47 1rwu s GLY 41 N -3.82 2.29 0.65 1.56 0.00 -1.26 -5.01 107.32 101.73 1rwu s GLY 41 Ca -0.11 -0.47 -0.11 0.00 0.00 0.00 0.00 44.72 44.03 1rwu s GLY 41 CO 0.87 -0.31 1.04 0.51 0.00 0.00 0.00 173.10 175.22 1rwu s ASP 42 N -2.00 5.89 0.18 1.64 -4.77 -1.26 -4.56 116.67 111.79 1rwu s ASP 42 Ca 0.35 1.50 -0.04 0.00 -3.30 0.00 0.00 52.55 51.06 1rwu s ASP 42 Cb -0.13 -2.48 -0.03 0.00 -1.09 0.00 0.00 42.92 39.19 1rwu s ASP 42 CO 0.20 -1.10 0.19 -0.31 0.70 0.00 0.00 175.17 174.85 1rwu s TYR 43 N -3.12 0.79 0.04 2.11 2.02 -1.26 -5.01 117.35 112.92 1rwu s TYR 43 Ca 0.56 -1.11 -0.04 0.00 -0.37 0.00 0.00 57.07 56.12 1rwu s TYR 43 Cb -0.12 -0.32 -0.02 0.00 -0.40 0.00 0.00 41.96 41.10 1rwu s TYR 43 CO 0.54 -0.67 0.05 0.99 -1.57 0.00 0.00 175.55 174.89 1rwu s THR 44 N -4.06 0.15 -0.07 -0.71 2.01 -1.26 -3.99 115.64 107.70 1rwu s THR 44 Ca 0.27 -1.24 -0.12 0.00 0.31 0.00 0.00 61.69 60.91 1rwu s THR 44 Cb 0.05 -0.96 -0.05 0.00 0.01 0.00 0.00 72.50 71.55 1rwu s THR 44 CO 0.06 -0.68 0.30 -2.16 -0.69 0.00 0.00 174.62 171.44 1rwu s PRO 45 N -2.79 3.86 -0.57 4.92 0.04 -1.26 -2.76 135.00 136.44 1rwu s PRO 45 Ca -0.03 0.18 -0.18 0.00 0.04 0.00 0.00 61.00 61.00 1rwu s PRO 45 Cb -0.00 -3.26 0.10 0.00 0.04 0.00 0.00 34.50 31.38 1rwu s PRO 45 CO -0.06 0.61 0.66 0.99 0.04 0.00 0.00 177.00 179.24 1rwu s THR 46 N -0.69 4.89 0.30 1.26 2.01 0.12 -4.66 115.64 118.87 1rwu s THR 46 Ca 0.19 -1.02 -0.28 0.00 0.31 0.00 0.00 61.69 60.89 1rwu s THR 46 Cb -0.14 -4.44 -0.09 0.00 0.01 0.00 0.00 72.50 67.83 1rwu s THR 46 CO 0.08 -1.04 1.04 0.54 -0.69 0.00 0.00 174.62 174.55 1rwu s VAL 47 N 2.50 3.72 0.02 3.82 0.11 -1.26 -1.40 120.40 127.91 1rwu s VAL 47 Ca 0.10 1.62 -0.03 0.00 -2.93 0.00 0.00 61.98 60.74 1rwu s VAL 47 Cb -0.25 -3.98 -0.01 0.00 -1.53 0.00 0.00 36.38 30.61 1rwu s VAL 47 CO 0.06 0.30 0.04 -1.59 -3.33 0.00 0.00 175.10 170.59 1rwu s LYS 48 N -1.65 0.44 -1.10 1.54 -2.85 0.61 -4.92 119.74 111.82 1rwu s LYS 48 Ca 0.47 -0.64 -0.22 0.00 -1.00 0.00 0.00 55.97 54.58 1rwu s LYS 48 Cb -0.28 0.17 -0.00 0.00 -2.06 0.00 0.00 37.83 35.66 1rwu s LYS 48 CO 0.35 -0.09 1.76 -1.25 0.10 0.00 0.00 175.35 176.21 1rwu s PRO 49 N -1.92 3.18 -0.20 1.78 0.04 -1.26 -2.35 135.00 134.27 1rwu s PRO 49 Ca -0.11 -1.15 -0.18 0.00 0.04 0.00 0.00 61.00 59.60 1rwu s PRO 49 Cb -0.06 -5.31 -0.20 0.00 0.04 0.00 0.00 34.50 28.98 1rwu s PRO 49 CO -0.02 -2.93 0.17 0.43 0.04 0.00 0.00 177.00 174.70 1rwu n SER 50 N 11.30 1.92 -4.73 6.66 7.64 -1.26 -4.96 113.62 130.20 1rwu n SER 50 Ca 0.42 0.36 -0.23 0.00 1.01 0.00 0.00 58.87 60.43 1rwu n SER 50 Cb 0.48 -0.92 -0.06 0.00 -1.01 0.00 0.00 64.21 62.69 1rwu n SER 50 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1rwu s SER 51 N -6.95 5.01 0.29 6.43 0.01 -1.26 -5.08 113.70 112.14 1rwu s SER 51 Ca -0.29 -0.44 0.04 0.00 1.31 0.00 0.00 55.95 56.57 1rwu s SER 51 Cb 0.07 -1.11 -0.03 0.00 0.21 0.00 0.00 66.02 65.16 1rwu s SER 51 CO 0.61 -0.00 0.45 -0.54 0.41 0.00 0.00 173.24 174.17 1rwu s LYS 52 N -3.65 3.39 2.19 12.44 3.01 -1.26 -4.63 119.74 131.23 1rwu s LYS 52 Ca 0.32 -0.65 0.00 0.00 -1.01 0.00 0.00 55.97 54.62 1rwu s LYS 52 Cb -0.07 -2.80 0.00 0.00 -1.01 0.00 0.00 37.83 33.95 1rwu s LYS 52 CO 0.22 0.26 0.00 0.41 0.51 0.00 0.00 175.35 176.75 1rwu n GLY 53 N -1.59 0.73 2.80 -3.33 0.00 -1.26 -4.38 105.19 98.17 1rwu n GLY 53 Ca -0.06 -1.19 -0.41 0.00 0.00 0.00 0.00 46.02 44.35 1rwu n GLY 53 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1rwu n ASN 54 N 2.44 6.81 -3.84 1.61 5.15 -1.26 -4.96 115.26 121.22 1rwu n ASN 54 Ca 0.00 -3.56 -0.12 0.00 -0.60 0.00 0.00 54.58 50.30 1rwu n ASN 54 Cb 0.00 -1.19 -0.11 0.00 -0.53 0.00 0.00 39.78 37.95 1rwu n ASN 54 CO 0.00 0.00 0.00 -0.47 1.40 0.00 0.00 177.26 178.19 1rwu s TYR 55 N -3.60 -0.09 0.02 1.20 5.04 -1.26 -1.84 117.35 116.82 1rwu s TYR 55 Ca 0.36 0.20 -0.08 0.00 -2.44 0.00 0.00 57.07 55.11 1rwu s TYR 55 Cb 0.13 0.02 -0.00 0.00 0.35 0.00 0.00 41.96 42.46 1rwu s TYR 55 CO -0.02 -0.19 0.15 -3.38 -1.34 0.00 0.00 175.55 170.76 1rwu s HIS 56 N -0.62 0.08 -0.24 4.97 -3.43 -0.70 -4.51 115.29 110.85 1rwu s HIS 56 Ca -0.07 -0.26 0.01 0.00 -0.80 0.00 0.00 55.06 53.94 1rwu s HIS 56 Cb -0.04 -0.06 0.06 0.00 -1.43 0.00 0.00 32.58 31.10 1rwu s HIS 56 CO 0.01 -0.35 -0.07 0.45 -2.00 0.00 0.00 174.74 172.78 1rwu s SER 57 N -1.77 3.97 0.06 7.38 0.15 -0.99 -2.18 113.70 120.31 1rwu s SER 57 Ca -0.10 -1.22 0.04 0.00 0.70 0.00 0.00 55.95 55.38 1rwu s SER 57 Cb -0.04 -1.26 -0.04 0.00 -1.71 0.00 0.00 66.02 62.97 1rwu s SER 57 CO -0.01 -0.22 -0.03 0.68 1.20 0.00 0.00 173.24 174.85 1rwu s VAL 58 N 1.33 3.84 -0.25 4.45 -7.23 -0.85 -0.28 120.40 121.40 1rwu s VAL 58 Ca -0.06 -0.92 -0.02 0.00 -1.81 0.00 0.00 61.98 59.17 1rwu s VAL 58 Cb -0.19 -2.77 0.03 0.00 0.56 0.00 0.00 36.38 34.01 1rwu s VAL 58 CO -0.06 0.23 -0.06 -0.55 -0.31 0.00 0.00 175.10 174.35 1rwu s SER 59 N -1.95 4.36 -0.14 4.85 0.15 -0.49 0.12 113.70 120.59 1rwu s SER 59 Ca 0.22 -0.91 -0.18 0.00 0.70 0.00 0.00 55.95 55.78 1rwu s SER 59 Cb -0.11 -1.67 -0.04 0.00 -1.71 0.00 0.00 66.02 62.49 1rwu s SER 59 CO 0.14 -0.14 0.47 -0.51 1.20 0.00 0.00 173.24 174.40 1rwu s ILE 60 N 1.32 5.18 -0.07 6.45 2.07 0.32 0.13 121.20 136.59 1rwu s ILE 60 Ca -0.00 0.92 -0.15 0.00 -1.41 0.00 0.00 60.65 60.00 1rwu s ILE 60 Cb -0.17 -3.81 -0.05 0.00 0.13 0.00 0.00 42.46 38.56 1rwu s ILE 60 CO -0.04 0.29 0.39 -0.89 -1.91 0.00 0.00 174.94 172.78 1rwu s THR 61 N 0.89 5.16 -0.30 4.00 2.01 -1.11 -2.31 115.64 123.97 1rwu s THR 61 Ca 0.25 0.77 -0.10 0.00 0.31 0.00 0.00 61.69 62.92 1rwu s THR 61 Cb -0.15 -3.71 0.15 0.00 0.01 0.00 0.00 72.50 68.80 1rwu s THR 61 CO 0.10 0.47 0.73 -0.51 -0.69 0.00 0.00 174.62 174.71 1rwu s ILE 62 N -0.27 -0.88 -0.61 1.82 2.07 -1.23 -4.34 121.20 117.76 1rwu s ILE 62 Ca 0.22 0.00 -0.20 0.00 -1.41 0.00 0.00 60.65 59.26 1rwu s ILE 62 Cb -0.15 -1.00 0.09 0.00 0.13 0.00 0.00 42.46 41.53 1rwu s ILE 62 CO 0.10 0.00 0.79 0.21 -1.91 0.00 0.00 174.94 174.13 1rwu s ASN 63 N 2.80 6.18 -0.05 4.50 2.47 -1.26 -0.06 114.94 129.52 1rwu s ASN 63 Ca -0.02 -1.27 0.04 0.00 0.42 0.00 0.00 52.86 52.03 1rwu s ASN 63 Cb -0.11 -2.34 -0.02 0.00 -1.45 0.00 0.00 41.25 37.32 1rwu s ASN 63 CO -0.19 -1.22 -0.16 0.00 -3.72 0.00 0.00 177.10 171.81 1rwu s ALA 64 N 3.15 2.59 -1.34 1.71 0.00 -0.68 -4.76 121.76 122.44 1rwu s ALA 64 Ca 0.15 -1.00 0.20 0.00 0.00 0.00 0.00 51.96 51.32 1rwu s ALA 64 Cb -0.22 -0.92 0.99 0.00 0.00 0.00 0.00 23.12 22.98 1rwu s ALA 64 CO 0.08 0.54 1.64 0.25 0.00 0.00 0.00 175.76 178.27 1rwu n THR 65 N 2.38 0.43 -4.60 0.00 -2.24 -1.26 -2.13 114.28 106.87 1rwu n THR 65 Ca -0.17 0.11 -0.23 0.00 -2.27 0.00 0.00 64.05 61.49 1rwu n THR 65 Cb 0.52 -0.77 -0.16 0.00 -2.10 0.00 0.00 70.33 67.82 1rwu n THR 65 CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 1rwu s HIS 66 N -2.66 1.29 0.11 4.78 3.76 -1.26 -1.54 115.29 119.76 1rwu s HIS 66 Ca 0.17 -0.33 0.23 0.00 -0.15 0.00 0.00 55.06 54.98 1rwu s HIS 66 Cb 0.13 -0.88 0.85 0.00 1.11 0.00 0.00 32.58 33.80 1rwu s HIS 66 CO 0.32 -0.11 1.80 0.97 -0.85 0.00 0.00 174.74 176.87 1rwu h ILE 67 N 5.24 0.57 -0.01 0.60 2.10 -1.91 -2.99 117.51 121.11 1rwu h ILE 67 Ca -0.33 -1.19 -0.19 0.00 1.08 0.00 0.00 64.86 64.23 1rwu h ILE 67 Cb 1.17 1.81 -0.01 0.00 -1.09 0.00 0.00 36.82 38.70 1rwu h ILE 67 CO 0.48 0.24 -0.82 -0.08 -1.08 0.00 0.00 178.15 176.89 1rwu h GLU 68 N 0.00 0.21 -0.21 2.19 4.22 -1.86 -2.74 114.58 116.39 1rwu h GLU 68 Ca -0.00 -0.21 -0.00 0.00 0.08 0.00 0.00 59.36 59.22 1rwu h GLU 68 Cb 0.79 0.06 -0.01 0.00 0.50 0.00 0.00 28.75 30.09 1rwu h GLU 68 CO 0.03 0.92 0.13 0.37 -2.18 0.00 0.00 179.01 178.27 1rwu h GLN 69 N 0.13 0.29 0.00 1.92 -0.00 -1.82 0.11 115.11 115.73 1rwu h GLN 69 Ca -0.04 -0.03 -0.09 0.00 -0.00 0.00 0.00 58.65 58.49 1rwu h GLN 69 Cb 1.42 -0.06 -0.01 0.00 0.00 0.00 0.00 27.48 28.83 1rwu h GLN 69 CO 0.13 0.24 -0.44 -0.24 0.00 0.00 0.00 178.83 178.51 1rwu h VAL 70 N 0.25 1.07 -0.15 2.39 3.04 -1.62 -2.20 116.25 119.03 1rwu h VAL 70 Ca 0.08 -1.67 -0.10 0.00 -1.01 0.00 0.00 66.70 63.99 1rwu h VAL 70 Cb 0.03 1.97 0.00 0.00 -2.01 0.00 0.00 31.29 31.28 1rwu h VAL 70 CO -0.01 0.43 -0.30 -0.33 -1.01 0.00 0.00 177.57 176.35 1rwu h GLU 71 N 0.00 0.47 -0.62 4.17 5.08 -1.13 -2.04 114.58 120.51 1rwu h GLU 71 Ca -0.00 -0.30 -0.04 0.00 -1.00 0.00 0.00 59.36 58.01 1rwu h GLU 71 Cb 0.93 0.04 -0.03 0.00 0.50 0.00 0.00 28.75 30.19 1rwu h GLU 71 CO 0.06 0.91 0.22 1.15 -1.00 0.00 0.00 179.01 180.34 1rwu h THR 72 N 0.10 1.23 -0.76 1.13 2.02 -0.93 -2.14 112.91 113.56 1rwu h THR 72 Ca 0.01 -0.75 -0.04 0.00 0.77 0.00 0.00 66.41 66.40 1rwu h THR 72 Cb 0.89 0.52 -0.03 0.00 -1.74 0.00 0.00 68.15 67.79 1rwu h THR 72 CO 0.07 0.29 0.31 -0.07 0.37 0.00 0.00 175.52 176.49 1rwu h LEU 73 N 0.90 1.02 -0.50 2.58 4.07 -1.30 -1.65 115.31 120.43 1rwu h LEU 73 Ca 0.21 -0.15 0.00 0.00 0.08 0.00 0.00 57.88 58.02 1rwu h LEU 73 Cb 0.22 -0.27 -0.02 0.00 1.08 0.00 0.00 40.66 41.67 1rwu h LEU 73 CO -0.01 0.90 0.32 0.22 -1.08 0.00 0.00 178.44 178.79 1rwu h TYR 74 N 1.09 0.64 -0.43 1.13 3.20 -0.73 -0.93 116.97 120.94 1rwu h TYR 74 Ca 0.25 0.01 -0.04 0.00 3.14 0.00 0.00 58.73 62.09 1rwu h TYR 74 Cb 0.19 -0.21 -0.02 0.00 1.54 0.00 0.00 36.73 38.23 1rwu h TYR 74 CO 0.02 0.42 0.08 1.49 -1.64 0.00 0.00 178.16 178.53 1rwu h GLU 75 N 0.67 0.65 0.09 1.82 4.22 -1.03 0.18 114.58 121.18 1rwu h GLU 75 Ca 0.18 -0.13 -0.00 0.00 0.08 0.00 0.00 59.36 59.49 1rwu h GLU 75 Cb -0.05 -0.10 0.00 0.00 0.50 0.00 0.00 28.75 29.10 1rwu h GLU 75 CO -0.04 0.61 -0.04 0.93 -2.18 0.00 0.00 179.01 178.29 1rwu h GLU 76 N 0.63 -0.12 0.00 1.92 3.07 -0.68 -1.93 114.58 117.48 1rwu h GLU 76 Ca 0.14 0.01 -0.08 0.00 -0.50 0.00 0.00 59.36 58.93 1rwu h GLU 76 Cb 0.27 0.03 -0.01 0.00 -0.84 0.00 0.00 28.75 28.20 1rwu h GLU 76 CO 0.00 0.32 -0.39 1.37 -1.40 0.00 0.00 179.01 178.90 1rwu h LEU 77 N -0.59 0.00 -4.17 1.33 8.10 -1.12 -3.05 115.31 115.81 1rwu h LEU 77 Ca -0.01 0.00 -0.65 0.00 0.11 0.00 0.00 57.88 57.33 1rwu h LEU 77 Cb 0.49 0.00 -0.34 0.00 -0.44 0.00 0.00 40.66 40.37 1rwu h LEU 77 CO 0.02 0.39 0.29 0.61 -4.11 0.00 0.00 178.44 175.65 1rwu n GLY 78 N -0.16 5.97 0.95 0.17 0.00 0.61 -4.58 105.19 108.15 1rwu n GLY 78 Ca -0.01 -2.49 0.12 0.00 0.00 0.00 0.00 46.02 43.64 1rwu n GLY 78 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1rwu n LYS 79 N -0.75 2.25 -1.91 1.61 4.81 -0.73 -4.82 118.16 118.62 1rwu n LYS 79 Ca 0.54 -1.89 -0.34 0.00 -0.87 0.00 0.00 58.31 55.75 1rwu n LYS 79 Cb 0.66 -1.47 0.03 0.00 0.02 0.00 0.00 35.03 34.27 1rwu n LYS 79 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 1rwu s ILE 80 N -1.64 3.15 -0.09 3.15 1.09 -1.26 -4.91 121.20 120.69 1rwu s ILE 80 Ca 0.36 0.60 0.30 0.00 -1.10 0.00 0.00 60.65 60.81 1rwu s ILE 80 Cb 0.21 -3.14 0.33 0.00 -1.06 0.00 0.00 42.46 38.79 1rwu s ILE 80 CO 0.30 -0.27 1.89 -2.24 -0.10 0.00 0.00 174.94 174.52 1rwu h ASP 81 N 0.42 0.00 -3.92 3.58 2.03 -2.01 -3.45 116.42 113.07 1rwu h ASP 81 Ca -0.48 0.00 -0.45 0.00 -0.73 0.00 0.00 57.03 55.37 1rwu h ASP 81 Cb 1.26 0.00 0.16 0.00 -0.83 0.00 0.00 39.33 39.91 1rwu h ASP 81 CO 0.55 0.00 0.21 -0.63 -1.03 0.00 0.00 179.24 178.33 1rwu s ILE 82 N -3.57 1.99 -0.12 4.15 -1.09 -1.26 -4.89 121.20 116.40 1rwu s ILE 82 Ca 0.01 0.00 -0.29 0.00 -2.23 0.00 0.00 60.65 58.14 1rwu s ILE 82 Cb 0.09 -2.54 -0.06 0.00 -1.58 0.00 0.00 42.46 38.38 1rwu s ILE 82 CO 0.44 0.00 1.99 -0.69 -1.23 0.00 0.00 174.94 175.45 1rwu s VAL 83 N -3.03 3.17 0.03 2.92 1.01 -1.26 -4.95 120.40 118.29 1rwu s VAL 83 Ca 0.65 0.19 0.08 0.00 0.00 0.00 0.00 61.98 62.91 1rwu s VAL 83 Cb -0.18 -3.18 -0.03 0.00 0.00 0.00 0.00 36.38 33.00 1rwu s VAL 83 CO 0.57 -0.07 -0.25 0.00 0.00 0.00 0.00 175.10 175.35 1rwu s ARG 84 N 5.26 1.73 0.12 2.72 1.04 -1.26 -2.04 118.95 126.53 1rwu s ARG 84 Ca 0.89 -1.02 -0.20 0.00 -1.04 0.00 0.00 55.73 54.37 1rwu s ARG 84 Cb -0.35 -1.85 0.05 0.00 -2.04 0.00 0.00 34.95 30.77 1rwu s ARG 84 CO 0.36 0.48 0.49 1.41 -0.04 0.00 0.00 175.30 178.01 1rwu s MET 85 N -1.08 1.14 0.04 3.89 1.75 0.65 -4.96 119.30 120.73 1rwu s MET 85 Ca 0.10 -0.54 -0.02 0.00 -1.25 0.00 0.00 55.69 53.99 1rwu s MET 85 Cb -0.10 0.51 -0.03 0.00 2.84 0.00 0.00 34.83 38.06 1rwu s MET 85 CO 0.01 -0.46 0.00 0.54 -0.65 0.00 0.00 175.02 174.47 1rwu s VAL 86 N -3.54 0.17 0.00 10.11 0.11 -1.26 0.04 120.40 126.04 1rwu s VAL 86 Ca 0.01 -1.43 0.00 0.00 -2.93 0.00 0.00 61.98 57.63 1rwu s VAL 86 Cb 0.00 -1.09 0.00 0.00 -1.53 0.00 0.00 36.38 33.77 1rwu s VAL 86 CO -0.11 -0.79 0.00 0.18 -3.33 0.00 0.00 175.10 171.06