#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rwu n LYS 2 N 0.00 -3.12 -4.07 0.03 4.81 -1.26 -4.96 118.16 109.59 1rwu n LYS 2 Ca 0.00 2.46 -0.35 0.00 -0.87 0.00 0.00 58.31 59.55 1rwu n LYS 2 Cb 0.00 -2.90 -0.07 0.00 0.02 0.00 0.00 35.03 32.08 1rwu n LYS 2 CO 0.00 0.00 0.00 0.99 1.17 0.00 0.00 177.40 179.56 1rwu s THR 3 N -0.34 4.95 -0.10 3.15 2.01 -1.26 -4.79 115.64 119.25 1rwu s THR 3 Ca 0.00 -0.17 -0.01 0.00 0.31 0.00 0.00 61.69 61.82 1rwu s THR 3 Cb 0.00 -3.20 0.03 0.00 0.01 0.00 0.00 72.50 69.34 1rwu s THR 3 CO 0.00 0.48 -0.03 -1.59 -0.69 0.00 0.00 174.62 172.78 1rwu s LYS 4 N -1.39 1.06 1.64 4.92 -2.85 -1.26 -5.09 119.74 116.77 1rwu s LYS 4 Ca 0.19 -0.11 0.00 0.00 -1.00 0.00 0.00 55.97 55.05 1rwu s LYS 4 Cb -0.12 -1.36 0.00 0.00 -2.06 0.00 0.00 37.83 34.29 1rwu s LYS 4 CO 0.09 -0.31 0.00 1.28 0.10 0.00 0.00 175.35 176.51 1rwu n LEU 5 N 5.04 0.00 -3.54 2.77 4.32 -1.26 -4.61 117.00 119.72 1rwu n LEU 5 Ca -0.10 0.00 -0.28 0.00 -0.02 0.00 0.00 56.01 55.61 1rwu n LEU 5 Cb 0.50 0.00 -0.12 0.00 -1.62 0.00 0.00 43.42 42.18 1rwu n LEU 5 CO 0.14 -0.70 -0.28 0.20 -1.22 0.00 0.00 177.39 175.53 1rwu s ASN 6 N -4.00 2.82 -1.13 -1.43 -0.87 -1.26 -4.92 114.94 104.15 1rwu s ASN 6 Ca 0.00 -2.72 -0.18 0.00 -1.57 0.00 0.00 52.86 48.39 1rwu s ASN 6 Cb 0.00 -0.68 -0.02 0.00 -0.02 0.00 0.00 41.25 40.53 1rwu s ASN 6 CO 0.00 -0.24 0.81 -0.62 -2.57 0.00 0.00 177.10 174.49 1rwu n GLU 7 N 3.36 -1.50 -0.02 -0.60 4.71 -1.26 -4.93 120.64 120.39 1rwu n GLU 7 Ca 0.17 0.53 -0.03 0.00 -0.01 0.00 0.00 57.16 57.82 1rwu n GLU 7 Cb 0.40 -4.44 -0.01 0.00 -1.01 0.00 0.00 31.44 26.37 1rwu n GLU 7 CO 0.00 0.00 0.00 -0.11 0.09 0.00 0.00 177.13 177.11 1rwu n LEU 8 N -4.03 0.82 -0.05 -4.62 7.94 -1.26 -4.82 117.00 110.98 1rwu n LEU 8 Ca -0.10 0.03 -0.14 0.00 -1.11 0.00 0.00 56.01 54.70 1rwu n LEU 8 Cb 0.60 -0.10 -0.12 0.00 0.53 0.00 0.00 43.42 44.33 1rwu n LEU 8 CO 0.66 0.17 0.45 -0.07 -1.11 0.00 0.00 177.39 177.50 1rwu h LEU 9 N -0.09 -0.00 -1.47 -1.96 4.07 -1.94 -3.48 115.31 110.44 1rwu h LEU 9 Ca -0.08 -0.85 -0.36 0.00 0.08 0.00 0.00 57.88 56.66 1rwu h LEU 9 Cb 1.08 0.00 0.14 0.00 1.08 0.00 0.00 40.66 42.96 1rwu h LEU 9 CO -0.04 0.86 -0.76 -0.62 -1.08 0.00 0.00 178.44 176.79 1rwu n GLU 10 N -4.68 -6.62 -3.38 1.13 4.71 -1.26 -4.97 120.64 105.58 1rwu n GLU 10 Ca -0.10 0.80 -0.39 0.00 -0.01 0.00 0.00 57.16 57.46 1rwu n GLU 10 Cb 0.41 -5.76 -0.09 0.00 -1.01 0.00 0.00 31.44 25.00 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 -3.39 3.25 -0.42 -0.32 5.36 -0.37 -4.86 117.98 117.22 1rwu s PHE 11 Ca 0.15 0.42 -0.28 0.00 -0.96 0.00 0.00 56.93 56.27 1rwu s PHE 11 Cb -0.07 -2.58 -0.02 0.00 -0.34 0.00 0.00 43.02 40.01 1rwu s PHE 11 CO 0.75 -0.23 1.82 -1.25 -1.46 0.00 0.00 175.22 174.84 1rwu s PRO 12 N 2.08 3.09 0.04 10.12 0.04 -1.26 -3.98 135.00 145.13 1rwu s PRO 12 Ca 0.15 1.17 0.04 0.00 0.04 0.00 0.00 61.00 62.40 1rwu s PRO 12 Cb -0.16 -4.26 -0.02 0.00 0.04 0.00 0.00 34.50 30.10 1rwu s PRO 12 CO 0.10 -2.15 -0.12 -0.08 0.04 0.00 0.00 177.00 174.79 1rwu s THR 13 N 7.66 0.93 -0.00 1.26 -1.32 -0.78 -4.88 115.64 118.51 1rwu s THR 13 Ca 0.76 -0.98 -0.30 0.00 -1.21 0.00 0.00 61.69 59.96 1rwu s THR 13 Cb -0.19 -0.87 -0.05 0.00 -1.51 0.00 0.00 72.50 69.88 1rwu s THR 13 CO 0.30 -0.09 1.32 -2.16 -2.21 0.00 0.00 174.62 171.77 1rwu s PRO 14 N -1.21 4.32 -0.49 7.08 0.04 -1.26 -1.69 135.00 141.79 1rwu s PRO 14 Ca -0.01 1.86 -0.10 0.00 0.04 0.00 0.00 61.00 62.79 1rwu s PRO 14 Cb -0.08 -3.53 0.12 0.00 0.04 0.00 0.00 34.50 31.06 1rwu s PRO 14 CO 0.01 -0.50 0.37 -0.06 0.04 0.00 0.00 177.00 176.87 1rwu s PHE 15 N 2.14 3.42 -0.89 0.56 0.08 0.18 -4.95 117.98 118.51 1rwu s PHE 15 Ca 0.61 -1.84 -0.25 0.00 0.12 0.00 0.00 56.93 55.57 1rwu s PHE 15 Cb -0.29 -3.53 0.01 0.00 -0.57 0.00 0.00 43.02 38.64 1rwu s PHE 15 CO 0.26 -1.00 1.60 0.99 -0.10 0.00 0.00 175.22 176.97 1rwu s THR 16 N 1.33 3.69 -0.42 0.64 2.01 -1.26 -3.65 115.64 117.99 1rwu s THR 16 Ca 0.06 -0.34 -0.15 0.00 0.31 0.00 0.00 61.69 61.57 1rwu s THR 16 Cb -0.26 -4.62 0.03 0.00 0.01 0.00 0.00 72.50 67.65 1rwu s THR 16 CO -0.01 -1.54 0.31 -0.31 -0.69 0.00 0.00 174.62 172.38 1rwu s TYR 17 N 6.97 3.24 -1.00 4.92 1.51 -0.97 -4.80 117.35 127.22 1rwu s TYR 17 Ca 0.53 -0.64 -0.23 0.00 -1.01 0.00 0.00 57.07 55.73 1rwu s TYR 17 Cb -0.05 -2.65 0.06 0.00 -0.11 0.00 0.00 41.96 39.21 1rwu s TYR 17 CO 0.00 -0.61 1.40 0.15 -1.11 0.00 0.00 175.55 175.38 1rwu s LYS 18 N 1.67 3.57 -0.79 -0.62 3.01 -1.26 -0.42 119.74 124.90 1rwu s LYS 18 Ca 0.05 -1.17 -0.26 0.00 -1.01 0.00 0.00 55.97 53.58 1rwu s LYS 18 Cb -0.20 -5.25 0.03 0.00 -1.01 0.00 0.00 37.83 31.40 1rwu s LYS 18 CO 0.10 -2.15 1.33 0.08 0.51 0.00 0.00 175.35 175.22 1rwu s VAL 19 N 4.71 3.74 0.04 3.17 1.01 0.33 -0.78 120.40 132.62 1rwu s VAL 19 Ca 0.44 0.18 0.02 0.00 0.00 0.00 0.00 61.98 62.62 1rwu s VAL 19 Cb -0.01 -4.91 -0.04 0.00 0.00 0.00 0.00 36.38 31.42 1rwu s VAL 19 CO -0.09 -1.84 0.05 -0.04 0.00 0.00 0.00 175.10 173.18 1rwu s MET 20 N 5.64 2.87 0.00 2.72 -1.94 0.97 -1.63 119.30 127.92 1rwu s MET 20 Ca 0.38 -0.64 0.00 0.00 -1.71 0.00 0.00 55.69 53.73 1rwu s MET 20 Cb -0.07 -2.73 0.00 0.00 2.01 0.00 0.00 34.83 34.05 1rwu s MET 20 CO 0.10 0.60 0.00 0.41 -0.01 0.00 0.00 175.02 176.12 1rwu n GLY 21 N 0.88 -0.77 3.75 -0.03 0.00 -0.82 -1.01 105.19 107.18 1rwu n GLY 21 Ca -0.11 -0.22 -0.34 0.00 0.00 0.00 0.00 46.02 45.35 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 -0.99 2.49 -0.67 1.61 -0.44 -0.85 -1.22 119.66 119.59 1rwu s GLN 22 Ca 0.00 1.59 -0.19 0.00 -2.50 0.00 0.00 55.36 54.26 1rwu s GLN 22 Cb 0.00 -1.89 0.11 0.00 -1.64 0.00 0.00 33.01 29.59 1rwu s GLN 22 CO 0.00 -1.53 0.82 0.00 0.50 0.00 0.00 175.29 175.08 1rwu s ALA 23 N -2.13 3.40 0.11 1.58 0.00 -0.85 -3.92 121.76 119.94 1rwu s ALA 23 Ca 0.71 -2.31 0.05 0.00 0.00 0.00 0.00 51.96 50.42 1rwu s ALA 23 Cb -0.25 -3.67 -0.04 0.00 0.00 0.00 0.00 23.12 19.17 1rwu s ALA 23 CO 0.43 -2.52 -0.13 -0.48 0.00 0.00 0.00 175.76 173.06 1rwu s LEU 24 N 2.78 2.39 0.52 0.00 2.34 -1.26 -4.87 118.68 120.58 1rwu s LEU 24 Ca 0.17 -0.79 0.31 0.00 0.06 0.00 0.00 54.13 53.88 1rwu s LEU 24 Cb -0.19 -0.48 1.07 0.00 -0.56 0.00 0.00 46.19 46.03 1rwu s LEU 24 CO 0.04 -0.17 1.88 1.55 -1.06 0.00 0.00 176.35 178.59 1rwu h PRO 25 N 3.63 0.00 0.00 1.48 0.13 -2.05 -3.02 132.00 132.16 1rwu h PRO 25 Ca -0.39 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.74 1rwu h PRO 25 Cb 1.19 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.32 1rwu h PRO 25 CO 0.50 0.00 0.00 -1.91 -0.23 0.00 0.00 178.00 176.36 1rwu n GLU 26 N -3.08 0.39 0.53 0.86 0.00 -1.26 -3.90 120.64 114.18 1rwu n GLU 26 Ca 0.02 0.05 -0.21 0.00 0.00 0.00 0.00 57.16 57.02 1rwu n GLU 26 Cb 0.37 -1.50 -0.10 0.00 0.00 0.00 0.00 31.44 30.21 1rwu n GLU 26 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.13 177.06 1rwu h LEU 27 N 0.00 -1.13 -1.50 4.31 3.38 -1.87 -0.23 115.31 118.27 1rwu h LEU 27 Ca 0.00 0.04 -0.05 0.00 0.09 0.00 0.00 57.88 57.96 1rwu h LEU 27 Cb 0.20 0.29 -0.01 0.00 0.09 0.00 0.00 40.66 41.24 1rwu h LEU 27 CO 0.00 -0.80 -0.25 -0.37 0.09 0.00 0.00 178.44 177.11 1rwu h VAL 28 N -1.35 1.17 0.33 1.22 -1.51 -1.83 -0.92 116.25 113.36 1rwu h VAL 28 Ca -0.14 -0.85 -0.02 0.00 -1.23 0.00 0.00 66.70 64.46 1rwu h VAL 28 Cb 1.02 1.46 0.00 0.00 -2.13 0.00 0.00 31.29 31.65 1rwu h VAL 28 CO 0.22 0.24 -0.16 -0.78 -1.23 0.00 0.00 177.57 175.87 1rwu h ASP 29 N 0.00 -0.37 -0.09 4.19 3.58 -1.64 -2.49 116.42 119.59 1rwu h ASP 29 Ca -0.00 -0.17 -0.09 0.00 0.42 0.00 0.00 57.03 57.19 1rwu h ASP 29 Cb 0.44 0.10 -0.01 0.00 1.72 0.00 0.00 39.33 41.57 1rwu h ASP 29 CO 0.03 0.00 -0.23 -0.61 -2.88 0.00 0.00 179.24 175.56 1rwu h GLN 30 N -0.80 0.51 0.71 0.28 5.75 -0.99 -2.25 115.11 118.31 1rwu h GLN 30 Ca -0.05 -0.19 -0.03 0.00 -0.15 0.00 0.00 58.65 58.24 1rwu h GLN 30 Cb 0.52 -0.03 0.00 0.00 1.07 0.00 0.00 27.48 29.04 1rwu h GLN 30 CO 0.07 0.71 -0.39 0.28 -2.65 0.00 0.00 178.83 176.85 1rwu h VAL 31 N 0.45 0.21 -0.22 2.39 2.07 -1.17 0.73 116.25 120.72 1rwu h VAL 31 Ca 0.07 0.00 -0.05 0.00 0.82 0.00 0.00 66.70 67.54 1rwu h VAL 31 Cb 0.65 0.21 -0.01 0.00 -1.52 0.00 0.00 31.29 30.62 1rwu h VAL 31 CO 0.05 0.00 -0.09 1.62 0.02 0.00 0.00 177.57 179.17 1rwu h VAL 32 N -1.02 1.19 0.21 2.57 3.04 -1.46 -0.55 116.25 120.24 1rwu h VAL 32 Ca -0.09 -0.81 -0.01 0.00 -1.01 0.00 0.00 66.70 64.77 1rwu h VAL 32 Cb 0.80 1.12 0.00 0.00 -2.01 0.00 0.00 31.29 31.21 1rwu h VAL 32 CO 0.13 0.26 -0.10 -0.33 -1.01 0.00 0.00 177.57 176.51 1rwu h GLU 33 N 0.34 -0.28 0.00 4.17 5.08 -1.20 -1.92 114.58 120.77 1rwu h GLU 33 Ca 0.07 0.02 -0.07 0.00 -1.00 0.00 0.00 59.36 58.38 1rwu h GLU 33 Cb 0.38 0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.68 1rwu h GLU 33 CO 0.02 0.10 -0.33 -0.24 -1.00 0.00 0.00 179.01 177.57 1rwu h VAL 34 N -0.87 0.99 0.00 3.13 3.04 -0.86 -2.28 116.25 119.40 1rwu h VAL 34 Ca -0.03 -1.22 -0.19 0.00 -1.01 0.00 0.00 66.70 64.25 1rwu h VAL 34 Cb 0.51 1.71 -0.03 0.00 -2.01 0.00 0.00 31.29 31.47 1rwu h VAL 34 CO 0.05 0.32 -0.94 1.62 -1.01 0.00 0.00 177.57 177.61 1rwu h VAL 35 N 0.00 1.49 0.21 1.51 3.04 -1.16 -3.15 116.25 118.19 1rwu h VAL 35 Ca -0.00 -3.13 -0.30 0.00 -1.01 0.00 0.00 66.70 62.25 1rwu h VAL 35 Cb 0.68 2.73 0.03 0.00 -2.01 0.00 0.00 31.29 32.73 1rwu h VAL 35 CO 0.04 0.85 -1.31 -0.61 -1.01 0.00 0.00 177.57 175.53 1rwu h GLN 36 N 0.00 0.51 0.00 4.17 4.15 -1.19 0.64 115.11 123.38 1rwu h GLN 36 Ca -0.02 -0.83 -0.02 0.00 0.77 0.00 0.00 58.65 58.54 1rwu h GLN 36 Cb 1.70 0.30 -0.00 0.00 0.21 0.00 0.00 27.48 29.69 1rwu h GLN 36 CO 0.11 1.39 -0.09 0.00 -1.93 0.00 0.00 178.83 178.31 1rwu h ARG 37 N 0.06 0.00 0.00 1.69 3.08 -1.52 -3.30 114.38 114.39 1rwu h ARG 37 Ca -0.22 0.00 -0.32 0.00 0.07 0.00 0.00 59.98 59.50 1rwu h ARG 37 Cb 2.02 0.00 -0.05 0.00 0.08 0.00 0.00 29.97 32.02 1rwu h ARG 37 CO 0.25 0.09 -2.13 0.72 -1.07 0.00 0.00 179.97 177.83 1rwu n HIS 38 N -3.39 0.00 -4.26 3.04 8.25 -1.19 -4.99 115.22 112.67 1rwu n HIS 38 Ca -0.01 0.00 -0.33 0.00 -0.26 0.00 0.00 57.72 57.12 1rwu n HIS 38 Cb 0.26 -0.74 -0.09 0.00 1.12 0.00 0.00 29.99 30.55 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 -2.38 3.36 0.40 -1.41 0.00 0.21 -5.09 121.76 116.85 1rwu s ALA 39 Ca -0.28 -0.89 -0.25 0.00 0.00 0.00 0.00 51.96 50.55 1rwu s ALA 39 Cb 0.09 -1.44 -0.08 0.00 0.00 0.00 0.00 23.12 21.69 1rwu s ALA 39 CO 0.40 0.64 1.13 -1.25 0.00 0.00 0.00 175.76 176.67 1rwu s PRO 40 N -1.39 4.08 0.00 0.00 0.04 -1.26 -4.09 135.00 132.38 1rwu s PRO 40 Ca 0.18 1.72 0.00 0.00 0.04 0.00 0.00 61.00 62.94 1rwu s PRO 40 Cb -0.12 -2.62 0.00 0.00 0.04 0.00 0.00 34.50 31.80 1rwu s PRO 40 CO 0.09 -0.27 0.00 0.41 0.04 0.00 0.00 177.00 177.27 1rwu n GLY 41 N 0.54 0.09 3.73 0.56 0.00 -1.26 -4.90 105.19 103.96 1rwu n GLY 41 Ca 0.05 -1.53 -0.41 0.00 0.00 0.00 0.00 46.02 44.13 1rwu n GLY 41 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1rwu s ASP 42 N -1.18 7.37 0.20 1.61 -1.08 -1.26 -4.59 116.67 117.74 1rwu s ASP 42 Ca 0.00 1.64 0.09 0.00 -0.52 0.00 0.00 52.55 53.76 1rwu s ASP 42 Cb 0.00 -2.54 -0.05 0.00 -1.46 0.00 0.00 42.92 38.88 1rwu s ASP 42 CO 0.00 -0.04 -0.18 -0.31 0.52 0.00 0.00 175.17 175.16 1rwu s TYR 43 N 0.04 1.93 0.03 -5.34 2.02 -1.26 -5.08 117.35 109.69 1rwu s TYR 43 Ca 0.44 -0.46 -0.04 0.00 -0.37 0.00 0.00 57.07 56.64 1rwu s TYR 43 Cb -0.22 -0.91 -0.02 0.00 -0.40 0.00 0.00 41.96 40.41 1rwu s TYR 43 CO 0.27 0.44 0.05 0.99 -1.57 0.00 0.00 175.55 175.72 1rwu s THR 44 N -2.37 0.13 -0.12 -0.71 2.01 -1.26 -4.16 115.64 109.16 1rwu s THR 44 Ca 0.21 -1.07 -0.14 0.00 0.31 0.00 0.00 61.69 61.00 1rwu s THR 44 Cb -0.04 -0.72 -0.05 0.00 0.01 0.00 0.00 72.50 71.70 1rwu s THR 44 CO 0.09 -0.59 0.33 -2.16 -0.69 0.00 0.00 174.62 171.60 1rwu s PRO 45 N -2.26 4.12 -0.81 4.92 0.04 -1.26 -2.72 135.00 137.02 1rwu s PRO 45 Ca -0.08 0.19 -0.20 0.00 0.04 0.00 0.00 61.00 60.96 1rwu s PRO 45 Cb -0.03 -3.36 0.11 0.00 0.04 0.00 0.00 34.50 31.26 1rwu s PRO 45 CO -0.03 0.37 1.02 0.99 0.04 0.00 0.00 177.00 179.40 1rwu s THR 46 N 0.02 4.64 0.20 1.26 2.01 0.12 -4.64 115.64 119.26 1rwu s THR 46 Ca 0.19 -1.18 -0.30 0.00 0.31 0.00 0.00 61.69 60.71 1rwu s THR 46 Cb -0.14 -4.71 -0.08 0.00 0.01 0.00 0.00 72.50 67.58 1rwu s THR 46 CO 0.07 -1.44 1.06 0.54 -0.69 0.00 0.00 174.62 174.16 1rwu s VAL 47 N 3.02 3.88 0.01 3.82 0.11 -1.26 -1.61 120.40 128.38 1rwu s VAL 47 Ca 0.27 1.71 -0.04 0.00 -2.93 0.00 0.00 61.98 60.99 1rwu s VAL 47 Cb -0.11 -4.09 -0.01 0.00 -1.53 0.00 0.00 36.38 30.64 1rwu s VAL 47 CO -0.02 0.33 0.06 -1.59 -3.33 0.00 0.00 175.10 170.55 1rwu s LYS 48 N -0.69 0.40 -1.12 1.54 -2.85 -0.13 -4.93 119.74 111.95 1rwu s LYS 48 Ca 0.47 -0.49 -0.22 0.00 -1.00 0.00 0.00 55.97 54.73 1rwu s LYS 48 Cb -0.29 0.16 0.01 0.00 -2.06 0.00 0.00 37.83 35.65 1rwu s LYS 48 CO 0.35 -0.08 1.73 -1.25 0.10 0.00 0.00 175.35 176.20 1rwu s PRO 49 N -1.40 3.31 -0.17 1.78 0.04 -1.26 -2.33 135.00 134.97 1rwu s PRO 49 Ca -0.15 -1.26 -0.15 0.00 0.04 0.00 0.00 61.00 59.47 1rwu s PRO 49 Cb -0.09 -5.34 -0.22 0.00 0.04 0.00 0.00 34.50 28.89 1rwu s PRO 49 CO 0.00 -2.79 0.28 0.43 0.04 0.00 0.00 177.00 174.96 1rwu n SER 50 N 10.76 1.98 -4.86 6.66 7.64 -1.26 -4.96 113.62 129.57 1rwu n SER 50 Ca 0.42 0.33 -0.21 0.00 1.01 0.00 0.00 58.87 60.42 1rwu n SER 50 Cb 0.48 -0.93 -0.03 0.00 -1.01 0.00 0.00 64.21 62.72 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 5.12 0.21 6.43 0.01 -1.26 -5.09 113.70 112.17 1rwu s SER 51 Ca -0.26 -0.65 0.04 0.00 1.31 0.00 0.00 55.95 56.39 1rwu s SER 51 Cb 0.06 -0.73 -0.03 0.00 0.21 0.00 0.00 66.02 65.53 1rwu s SER 51 CO 0.67 -0.53 0.32 -0.54 0.41 0.00 0.00 173.24 173.57 1rwu s LYS 52 N -4.07 3.38 1.84 12.44 3.01 -1.26 -4.70 119.74 130.39 1rwu s LYS 52 Ca 0.45 -0.73 0.00 0.00 -1.01 0.00 0.00 55.97 54.67 1rwu s LYS 52 Cb -0.04 -2.88 0.00 0.00 -1.01 0.00 0.00 37.83 33.90 1rwu s LYS 52 CO 0.27 0.46 0.00 0.41 0.51 0.00 0.00 175.35 177.00 1rwu n GLY 53 N -1.09 0.77 2.78 -3.33 0.00 -1.26 -4.39 105.19 98.67 1rwu n GLY 53 Ca -0.08 -1.29 -0.41 0.00 0.00 0.00 0.00 46.02 44.24 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 1.94 6.93 -3.82 1.61 5.15 -1.26 -4.95 115.26 120.86 1rwu n ASN 54 Ca 0.00 -3.59 -0.16 0.00 -0.60 0.00 0.00 54.58 50.23 1rwu n ASN 54 Cb 0.00 -1.19 -0.16 0.00 -0.53 0.00 0.00 39.78 37.90 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 -3.74 0.28 -0.03 1.20 6.14 -1.26 -2.01 117.35 117.94 1rwu s TYR 55 Ca 0.36 0.01 0.03 0.00 0.64 0.00 0.00 57.07 58.11 1rwu s TYR 55 Cb 0.14 -0.37 -0.00 0.00 0.42 0.00 0.00 41.96 42.15 1rwu s TYR 55 CO -0.04 -0.11 -0.13 -1.01 0.64 0.00 0.00 175.55 174.90 1rwu s HIS 56 N 0.91 1.24 -0.38 4.97 3.76 -0.36 -4.40 115.29 121.03 1rwu s HIS 56 Ca -0.09 -0.30 -0.06 0.00 -0.15 0.00 0.00 55.06 54.46 1rwu s HIS 56 Cb -0.12 -0.84 0.07 0.00 1.11 0.00 0.00 32.58 32.80 1rwu s HIS 56 CO -0.02 -0.09 0.17 -1.12 -0.85 0.00 0.00 174.74 172.84 1rwu s SER 57 N -0.01 5.36 0.05 1.40 0.01 -0.98 -1.94 113.70 117.58 1rwu s SER 57 Ca -0.01 -1.53 0.03 0.00 1.31 0.00 0.00 55.95 55.76 1rwu s SER 57 Cb -0.08 -1.88 -0.04 0.00 0.21 0.00 0.00 66.02 64.23 1rwu s SER 57 CO 0.01 -0.45 0.00 0.68 0.41 0.00 0.00 173.24 173.88 1rwu s VAL 58 N 1.32 4.08 -0.30 3.43 -7.23 -0.65 -0.96 120.40 120.09 1rwu s VAL 58 Ca 0.02 -0.81 -0.04 0.00 -1.81 0.00 0.00 61.98 59.34 1rwu s VAL 58 Cb -0.22 -2.89 0.03 0.00 0.56 0.00 0.00 36.38 33.87 1rwu s VAL 58 CO 0.00 0.24 0.03 -0.55 -0.31 0.00 0.00 175.10 174.51 1rwu s SER 59 N -1.97 4.93 -0.17 4.85 0.15 -0.63 0.12 113.70 120.99 1rwu s SER 59 Ca 0.23 -1.03 -0.18 0.00 0.70 0.00 0.00 55.95 55.67 1rwu s SER 59 Cb -0.12 -1.78 -0.04 0.00 -1.71 0.00 0.00 66.02 62.38 1rwu s SER 59 CO 0.15 -0.23 0.47 -0.51 1.20 0.00 0.00 173.24 174.32 1rwu s ILE 60 N 1.36 5.16 -0.03 6.45 2.07 0.44 0.15 121.20 136.80 1rwu s ILE 60 Ca -0.01 0.90 -0.17 0.00 -1.41 0.00 0.00 60.65 59.95 1rwu s ILE 60 Cb -0.18 -3.81 -0.05 0.00 0.13 0.00 0.00 42.46 38.55 1rwu s ILE 60 CO -0.00 0.25 0.48 -0.89 -1.91 0.00 0.00 174.94 172.87 1rwu s THR 61 N 1.14 5.02 -0.28 4.00 2.01 -1.10 -2.30 115.64 124.13 1rwu s THR 61 Ca 0.24 0.98 -0.17 0.00 0.31 0.00 0.00 61.69 63.04 1rwu s THR 61 Cb -0.15 -3.80 0.10 0.00 0.01 0.00 0.00 72.50 68.66 1rwu s THR 61 CO 0.09 0.47 0.77 -0.51 -0.69 0.00 0.00 174.62 174.76 1rwu s ILE 62 N -0.41 0.00 -0.60 1.82 2.07 -1.24 -4.33 121.20 118.51 1rwu s ILE 62 Ca 0.26 0.00 -0.16 0.00 -1.41 0.00 0.00 60.65 59.34 1rwu s ILE 62 Cb -0.17 -1.00 0.14 0.00 0.13 0.00 0.00 42.46 41.57 1rwu s ILE 62 CO 0.14 0.00 0.56 0.21 -1.91 0.00 0.00 174.94 173.94 1rwu s ASN 63 N 1.40 6.29 -0.05 4.50 2.47 -1.26 0.51 114.94 128.80 1rwu s ASN 63 Ca -0.08 -1.93 0.03 0.00 0.42 0.00 0.00 52.86 51.29 1rwu s ASN 63 Cb -0.05 -2.22 -0.03 0.00 -1.45 0.00 0.00 41.25 37.51 1rwu s ASN 63 CO -0.16 -0.82 -0.13 0.00 -3.72 0.00 0.00 177.10 172.26 1rwu s ALA 64 N 1.40 2.70 0.33 1.71 0.00 -0.68 -4.77 121.76 122.45 1rwu s ALA 64 Ca 0.06 -0.97 0.31 0.00 0.00 0.00 0.00 51.96 51.37 1rwu s ALA 64 Cb -0.26 -1.01 1.50 0.00 0.00 0.00 0.00 23.12 23.35 1rwu s ALA 64 CO 0.01 0.55 2.06 1.79 0.00 0.00 0.00 175.76 180.17 1rwu h THR 65 N 4.36 0.33 -3.52 0.00 1.35 -1.83 -2.06 112.91 111.53 1rwu h THR 65 Ca -0.46 -0.54 -0.34 0.00 -0.55 0.00 0.00 66.41 64.52 1rwu h THR 65 Cb 1.16 1.40 -0.16 0.00 -1.73 0.00 0.00 68.15 68.82 1rwu h THR 65 CO 0.51 0.08 -0.73 -2.28 -0.25 0.00 0.00 175.52 172.85 1rwu s HIS 66 N -3.96 1.23 -0.62 4.73 2.46 -1.26 -1.24 115.29 116.62 1rwu s HIS 66 Ca -0.02 -0.69 0.25 0.00 0.47 0.00 0.00 55.06 55.07 1rwu s HIS 66 Cb 0.12 -0.64 0.64 0.00 -0.13 0.00 0.00 32.58 32.56 1rwu s HIS 66 CO 0.55 0.07 1.71 0.97 -2.47 0.00 0.00 174.74 175.58 1rwu h ILE 67 N 3.15 0.00 -0.11 0.89 2.10 -1.90 -3.24 117.51 118.40 1rwu h ILE 67 Ca -0.37 -0.67 -0.13 0.00 1.08 0.00 0.00 64.86 64.77 1rwu h ILE 67 Cb 1.19 1.67 -0.01 0.00 -1.09 0.00 0.00 36.82 38.58 1rwu h ILE 67 CO 0.58 0.00 -0.48 -0.33 -1.08 0.00 0.00 178.15 176.84 1rwu h GLU 68 N 0.00 0.29 -0.06 2.19 3.07 -1.91 -1.52 114.58 116.63 1rwu h GLU 68 Ca 0.00 -0.16 -0.02 0.00 -0.50 0.00 0.00 59.36 58.68 1rwu h GLU 68 Cb 0.83 0.01 -0.00 0.00 -0.84 0.00 0.00 28.75 28.75 1rwu h GLU 68 CO 0.00 0.71 -0.03 1.96 -1.40 0.00 0.00 179.01 180.26 1rwu h GLN 69 N 0.23 0.13 0.00 2.33 7.50 -1.98 -2.37 115.11 120.95 1rwu h GLN 69 Ca 0.01 -0.05 -0.05 0.00 0.50 0.00 0.00 58.65 59.06 1rwu h GLN 69 Cb 0.94 -0.00 -0.01 0.00 0.05 0.00 0.00 27.48 28.46 1rwu h GLN 69 CO 0.08 0.49 -0.23 -0.24 -1.50 0.00 0.00 178.83 177.43 1rwu h VAL 70 N -0.25 0.67 0.06 -0.54 3.04 -1.67 -2.28 116.25 115.28 1rwu h VAL 70 Ca 0.01 -1.03 -0.00 0.00 -1.01 0.00 0.00 66.70 64.67 1rwu h VAL 70 Cb 0.45 1.66 0.00 0.00 -2.01 0.00 0.00 31.29 31.39 1rwu h VAL 70 CO 0.01 0.23 -0.03 -0.33 -1.01 0.00 0.00 177.57 176.44 1rwu h GLU 71 N 0.00 -0.08 -0.73 4.17 5.08 -1.13 -1.29 114.58 120.61 1rwu h GLU 71 Ca -0.00 0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 58.34 1rwu h GLU 71 Cb 0.64 0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.87 1rwu h GLU 71 CO 0.03 0.35 0.36 1.79 -1.00 0.00 0.00 179.01 180.54 1rwu h THR 72 N -0.53 1.23 -0.90 1.13 1.35 -1.37 -1.94 112.91 111.89 1rwu h THR 72 Ca -0.01 -0.63 -0.01 0.00 -0.55 0.00 0.00 66.41 65.20 1rwu h THR 72 Cb 0.46 0.29 -0.04 0.00 -1.73 0.00 0.00 68.15 67.13 1rwu h THR 72 CO 0.01 0.27 0.51 -0.07 -0.25 0.00 0.00 175.52 175.99 1rwu h LEU 73 N 1.03 1.11 -0.74 3.87 4.07 -1.34 -0.05 115.31 123.25 1rwu h LEU 73 Ca 0.25 -0.09 0.02 0.00 0.08 0.00 0.00 57.88 58.15 1rwu h LEU 73 Cb 0.09 -0.28 -0.04 0.00 1.08 0.00 0.00 40.66 41.51 1rwu h LEU 73 CO -0.03 0.87 0.47 0.22 -1.08 0.00 0.00 178.44 178.89 1rwu h TYR 74 N 1.25 0.89 -0.23 1.13 3.20 -0.47 -1.59 116.97 121.16 1rwu h TYR 74 Ca 0.32 0.02 -0.11 0.00 3.14 0.00 0.00 58.73 62.10 1rwu h TYR 74 Cb -0.00 -0.30 -0.01 0.00 1.54 0.00 0.00 36.73 37.96 1rwu h TYR 74 CO 0.01 0.53 -0.34 1.49 -1.64 0.00 0.00 178.16 178.21 1rwu h GLU 75 N 0.94 0.49 -0.12 1.82 4.57 -0.90 0.41 114.58 121.80 1rwu h GLU 75 Ca 0.29 -0.22 -0.01 0.00 -1.18 0.00 0.00 59.36 58.24 1rwu h GLU 75 Cb -0.03 -0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 28.54 1rwu h GLU 75 CO -0.09 0.77 0.05 0.93 -1.18 0.00 0.00 179.01 179.49 1rwu h GLU 76 N 0.42 0.17 0.00 1.92 3.07 -0.23 -2.55 114.58 117.39 1rwu h GLU 76 Ca 0.05 -0.03 -0.19 0.00 -0.50 0.00 0.00 59.36 58.69 1rwu h GLU 76 Cb 0.79 -0.03 -0.03 0.00 -0.84 0.00 0.00 28.75 28.65 1rwu h GLU 76 CO 0.06 0.26 -0.91 1.37 -1.40 0.00 0.00 179.01 178.40 1rwu h LEU 77 N 0.04 0.00 -5.69 1.33 8.10 -1.27 -3.32 115.31 114.49 1rwu h LEU 77 Ca 0.04 0.00 -0.77 0.00 0.11 0.00 0.00 57.88 57.26 1rwu h LEU 77 Cb 0.16 0.00 -0.29 0.00 -0.44 0.00 0.00 40.66 40.09 1rwu h LEU 77 CO -0.00 0.91 0.83 0.61 -4.11 0.00 0.00 178.44 176.68 1rwu n GLY 78 N 1.25 5.90 0.79 0.17 0.00 0.14 -4.57 105.19 108.87 1rwu n GLY 78 Ca 0.00 -2.57 0.08 0.00 0.00 0.00 0.00 46.02 43.53 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 -0.25 1.99 -1.20 1.61 4.81 -0.97 -4.69 118.16 119.46 1rwu n LYS 79 Ca 0.48 -1.87 -0.34 0.00 -0.87 0.00 0.00 58.31 55.71 1rwu n LYS 79 Cb 0.28 -1.35 0.12 0.00 0.02 0.00 0.00 35.03 34.09 1rwu n LYS 79 CO 0.00 0.00 0.00 -0.89 1.17 0.00 0.00 177.40 177.68 1rwu n ILE 80 N 0.97 2.48 1.51 3.15 -0.00 -1.26 -4.90 119.36 121.31 1rwu n ILE 80 Ca 0.13 -0.25 0.15 0.00 -0.00 0.00 0.00 62.75 62.78 1rwu n ILE 80 Cb 0.46 -1.24 0.75 0.00 -0.00 0.00 0.00 39.64 39.62 1rwu n ILE 80 CO 0.00 0.00 0.00 -0.67 -0.00 0.00 0.00 176.55 175.88 1rwu n ASP 81 N -3.02 0.12 0.00 4.38 2.03 -1.26 -4.62 116.55 114.18 1rwu n ASP 81 Ca 0.14 -0.39 0.00 0.00 0.52 0.00 0.00 54.79 55.06 1rwu n ASP 81 Cb 0.50 -0.19 0.00 0.00 -0.72 0.00 0.00 41.12 40.71 1rwu n ASP 81 CO 0.00 0.00 0.00 -0.38 -1.92 0.00 0.00 177.20 174.90 1rwu n ILE 82 N -1.15 0.00 -4.02 5.18 2.08 -1.26 -5.00 119.36 115.18 1rwu n ILE 82 Ca 0.16 0.00 -0.30 0.00 0.56 0.00 0.00 62.75 63.16 1rwu n ILE 82 Cb 0.23 0.00 -0.16 0.00 -0.75 0.00 0.00 39.64 38.96 1rwu n ILE 82 CO 0.00 0.00 0.00 -0.69 0.56 0.00 0.00 176.55 176.42 1rwu s VAL 83 N 0.36 1.64 -0.24 1.39 1.01 -1.26 -4.99 120.40 118.31 1rwu s VAL 83 Ca 0.00 -0.75 0.02 0.00 0.00 0.00 0.00 61.98 61.25 1rwu s VAL 83 Cb 0.00 -1.57 0.06 0.00 0.00 0.00 0.00 36.38 34.86 1rwu s VAL 83 CO 0.00 0.40 -0.10 -0.13 0.00 0.00 0.00 175.10 175.27 1rwu s ARG 84 N 1.45 2.05 0.06 2.72 3.00 -1.26 -2.01 118.95 124.96 1rwu s ARG 84 Ca 0.04 -1.13 0.01 0.00 0.00 0.00 0.00 55.73 54.65 1rwu s ARG 84 Cb -0.14 -2.70 -0.03 0.00 0.00 0.00 0.00 34.95 32.08 1rwu s ARG 84 CO -0.10 -0.54 -0.06 1.41 0.00 0.00 0.00 175.30 176.00 1rwu s MET 85 N 1.25 0.63 0.02 3.54 1.75 -0.18 -5.02 119.30 121.29 1rwu s MET 85 Ca -0.06 -1.02 -0.03 0.00 -1.25 0.00 0.00 55.69 53.33 1rwu s MET 85 Cb -0.19 -0.17 -0.01 0.00 2.84 0.00 0.00 34.83 37.30 1rwu s MET 85 CO -0.06 -0.00 0.03 0.54 -0.65 0.00 0.00 175.02 174.88 1rwu s VAL 86 N -2.53 0.11 0.00 10.11 0.11 -1.26 -0.02 120.40 126.93 1rwu s VAL 86 Ca -0.00 -0.93 0.00 0.00 -2.93 0.00 0.00 61.98 58.11 1rwu s VAL 86 Cb -0.02 -0.47 0.00 0.00 -1.53 0.00 0.00 36.38 34.35 1rwu s VAL 86 CO -0.03 -0.51 0.00 -0.11 -3.33 0.00 0.00 175.10 171.12