#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1dfu s PHE 2 N 0.00 3.60 -0.17 1.12 0.40 -1.26 -5.01 117.98 116.65 1dfu s PHE 2 Ca 0.00 1.22 0.01 0.00 -0.60 0.00 0.00 56.93 57.56 1dfu s PHE 2 Cb 0.00 -2.75 0.02 0.00 0.51 0.00 0.00 43.02 40.79 1dfu s PHE 2 CO 0.00 0.14 -0.20 0.99 0.70 0.00 0.00 175.22 176.85 1dfu s THR 3 N 0.59 2.05 -0.13 0.64 2.01 -1.26 -1.11 115.64 118.43 1dfu s THR 3 Ca 0.36 -0.94 0.00 0.00 0.31 0.00 0.00 61.69 61.42 1dfu s THR 3 Cb -0.18 -1.85 -0.01 0.00 0.01 0.00 0.00 72.50 70.47 1dfu s THR 3 CO 0.18 0.54 -0.14 -0.63 -0.69 0.00 0.00 174.62 173.87 1dfu s ILE 4 N 1.22 2.91 -0.12 1.82 1.01 0.78 -5.00 121.20 123.82 1dfu s ILE 4 Ca 0.03 -0.71 -0.13 0.00 0.00 0.00 0.00 60.65 59.85 1dfu s ILE 4 Cb -0.13 -2.22 -0.05 0.00 0.01 0.00 0.00 42.46 40.07 1dfu s ILE 4 CO -0.11 0.52 0.28 0.20 0.00 0.00 0.00 174.94 175.83 1dfu s ASN 5 N 0.46 6.50 0.20 3.58 -0.87 -1.26 0.89 114.94 124.44 1dfu s ASN 5 Ca -0.10 0.59 -0.05 0.00 -1.57 0.00 0.00 52.86 51.73 1dfu s ASN 5 Cb -0.16 -2.17 -0.03 0.00 -0.02 0.00 0.00 41.25 38.87 1dfu s ASN 5 CO 0.05 0.21 0.24 0.00 -2.57 0.00 0.00 177.10 175.02 1dfu s ALA 6 N -0.16 0.60 0.07 0.60 0.00 -0.00 -4.59 121.76 118.28 1dfu s ALA 6 Ca 0.17 -1.34 0.04 0.00 0.00 0.00 0.00 51.96 50.83 1dfu s ALA 6 Cb -0.14 1.17 -0.03 0.00 0.00 0.00 0.00 23.12 24.13 1dfu s ALA 6 CO 0.06 -0.66 -0.12 -1.21 0.00 0.00 0.00 175.76 173.83 1dfu s GLU 7 N -4.08 0.74 0.25 0.00 2.02 -1.17 -4.14 118.70 112.32 1dfu s GLU 7 Ca 0.30 -0.93 -0.30 0.00 0.02 0.00 0.00 54.97 54.07 1dfu s GLU 7 Cb 0.04 -0.63 -0.09 0.00 0.10 0.00 0.00 34.13 33.55 1dfu s GLU 7 CO 0.08 0.13 1.18 0.08 0.02 0.00 0.00 175.26 176.75 1dfu s VAL 8 N -1.46 3.36 0.32 2.63 1.01 -1.26 -1.39 120.40 123.60 1dfu s VAL 8 Ca -0.03 1.28 -0.29 0.00 0.00 0.00 0.00 61.98 62.94 1dfu s VAL 8 Cb -0.09 -3.81 -0.10 0.00 0.00 0.00 0.00 36.38 32.38 1dfu s VAL 8 CO 0.01 0.27 1.18 -0.13 0.00 0.00 0.00 175.10 176.43 1dfu s ARG 9 N -1.04 4.46 0.11 2.72 0.52 -0.18 -4.84 118.95 120.70 1dfu s ARG 9 Ca 0.49 1.94 0.23 0.00 -0.52 0.00 0.00 55.73 57.86 1dfu s ARG 9 Cb -0.34 -3.07 -0.05 0.00 0.52 0.00 0.00 34.95 32.02 1dfu s ARG 9 CO 0.42 0.00 0.93 1.63 0.02 0.00 0.00 175.30 178.30 1dfu n LYS 10 N 0.88 0.53 -3.89 3.54 5.02 -1.26 -4.95 118.16 118.03 1dfu n LYS 10 Ca 0.00 0.02 -0.09 0.00 -2.02 0.00 0.00 58.31 56.22 1dfu n LYS 10 Cb 0.44 -1.70 -0.08 0.00 -0.02 0.00 0.00 35.03 33.67 1dfu n LYS 10 CO 0.00 0.00 0.00 -1.83 -0.52 0.00 0.00 177.40 175.05 1dfu s GLU 11 N -3.35 0.73 0.28 1.97 -1.05 -1.26 -5.18 118.70 110.84 1dfu s GLU 11 Ca -0.01 -0.85 0.03 0.00 -0.15 0.00 0.00 54.97 53.99 1dfu s GLU 11 Cb 0.12 0.29 -0.04 0.00 -0.44 0.00 0.00 34.13 34.06 1dfu s GLU 11 CO 0.82 -0.21 0.17 -0.65 0.95 0.00 0.00 175.26 176.33 1dfu s GLN 12 N -3.26 1.52 0.00 -4.83 -0.21 -1.26 -4.88 119.66 106.74 1dfu s GLN 12 Ca 0.00 -1.86 0.00 0.00 0.02 0.00 0.00 55.36 53.53 1dfu s GLN 12 Cb 0.02 0.03 0.00 0.00 1.00 0.00 0.00 33.01 34.06 1dfu s GLN 12 CO -0.08 -0.46 0.00 0.41 -2.12 0.00 0.00 175.29 173.05 1dfu n GLY 13 N -0.52 1.18 0.39 3.09 0.00 -1.26 -4.43 105.19 103.64 1dfu n GLY 13 Ca 0.02 -2.10 -0.14 0.00 0.00 0.00 0.00 46.02 43.80 1dfu n GLY 13 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1dfu h LYS 14 N 0.00 -0.60 -0.26 1.61 3.64 -2.00 -1.46 116.57 117.50 1dfu h LYS 14 Ca 0.00 0.04 0.06 0.00 -1.27 0.00 0.00 60.65 59.48 1dfu h LYS 14 Cb 0.00 0.14 -0.07 0.00 -0.41 0.00 0.00 32.23 31.89 1dfu h LYS 14 CO 0.00 -0.40 -0.19 0.78 -2.27 0.00 0.00 179.45 177.37 1dfu h GLY 15 N -0.62 -0.04 1.00 5.01 0.00 -2.00 -0.85 103.07 105.57 1dfu h GLY 15 Ca 0.03 0.24 -0.01 0.00 0.00 0.00 0.00 47.33 47.59 1dfu h GLY 15 CO -0.23 -0.18 0.41 0.00 0.00 0.00 0.00 176.54 176.54 1dfu h ALA 16 N 0.95 0.90 -0.62 3.60 0.00 -1.74 -1.89 119.26 120.46 1dfu h ALA 16 Ca 0.14 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 1dfu h ALA 16 Cb 0.40 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 17.88 1dfu h ALA 16 CO -0.37 0.39 0.27 0.77 0.00 0.00 0.00 179.25 180.31 1dfu h SER 17 N 0.96 0.84 -0.33 0.00 0.02 -0.82 -2.08 113.55 112.14 1dfu h SER 17 Ca 0.25 -0.15 -0.07 0.00 -0.84 0.00 0.00 61.79 60.98 1dfu h SER 17 Cb 0.00 -0.22 -0.02 0.00 0.14 0.00 0.00 62.40 62.31 1dfu h SER 17 CO -0.04 0.76 -0.03 0.03 -1.14 0.00 0.00 176.83 176.40 1dfu h ARG 18 N 0.86 0.71 -0.33 3.45 3.08 -0.90 -2.36 114.38 118.90 1dfu h ARG 18 Ca 0.21 -0.19 0.00 0.00 0.07 0.00 0.00 59.98 60.07 1dfu h ARG 18 Cb 0.16 -0.08 -0.02 0.00 0.08 0.00 0.00 29.97 30.11 1dfu h ARG 18 CO -0.02 0.75 0.21 0.00 -1.07 0.00 0.00 179.97 179.84 1dfu h ARG 19 N 0.66 0.42 -0.18 0.04 3.08 -0.89 -1.34 114.38 116.18 1dfu h ARG 19 Ca 0.13 -0.03 0.04 0.00 0.07 0.00 0.00 59.98 60.19 1dfu h ARG 19 Cb 0.46 -0.10 -0.04 0.00 0.08 0.00 0.00 29.97 30.37 1dfu h ARG 19 CO 0.02 0.28 -0.07 -0.07 -1.07 0.00 0.00 179.97 179.06 1dfu h LEU 20 N 0.44 -0.23 -1.55 3.04 3.38 -1.05 -2.06 115.31 117.28 1dfu h LEU 20 Ca 0.12 0.06 -0.04 0.00 0.09 0.00 0.00 57.88 58.11 1dfu h LEU 20 Cb -0.05 0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.83 1dfu h LEU 20 CO -0.03 -0.09 -0.17 0.03 0.09 0.00 0.00 178.44 178.27 1dfu h ARG 21 N -0.04 0.08 0.00 1.13 3.08 -1.04 -0.37 114.38 117.22 1dfu h ARG 21 Ca 0.09 -0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.13 1dfu h ARG 21 Cb 0.18 -0.01 0.00 0.00 0.08 0.00 0.00 29.97 30.21 1dfu h ARG 21 CO -0.20 0.25 0.00 0.00 -1.07 0.00 0.00 179.97 178.95 1dfu h ALA 22 N 1.76 1.00 -0.55 0.04 0.00 -0.77 -3.08 119.26 117.65 1dfu h ALA 22 Ca 0.01 0.00 -0.16 0.00 0.00 0.00 0.00 54.91 54.77 1dfu h ALA 22 Cb 0.34 0.00 -0.09 0.00 0.00 0.00 0.00 17.79 18.04 1dfu h ALA 22 CO 0.02 0.00 0.15 0.00 0.00 0.00 0.00 179.25 179.42 1dfu n ALA 23 N -1.91 4.15 -1.84 0.00 0.00 -0.29 -4.94 120.51 115.67 1dfu n ALA 23 Ca 0.03 -2.49 -0.11 0.00 0.00 0.00 0.00 53.44 50.88 1dfu n ALA 23 Cb 0.37 -1.03 -0.02 0.00 0.00 0.00 0.00 19.45 18.78 1dfu n ALA 23 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1dfu n ASN 24 N -0.43 -3.85 -3.86 0.00 3.02 -1.14 -5.01 115.26 103.99 1dfu n ASN 24 Ca 0.35 0.10 -0.21 0.00 -0.03 0.00 0.00 54.58 54.80 1dfu n ASN 24 Cb 1.21 -2.77 -0.09 0.00 -0.61 0.00 0.00 39.78 37.52 1dfu n ASN 24 CO 0.00 0.00 0.00 -0.54 -2.62 0.00 0.00 177.26 174.10 1dfu s LYS 25 N -3.88 1.71 0.06 3.52 1.02 -0.39 -2.12 119.74 119.67 1dfu s LYS 25 Ca 0.00 -2.00 -0.21 0.00 0.02 0.00 0.00 55.97 53.78 1dfu s LYS 25 Cb 0.00 -0.11 0.05 0.00 -0.52 0.00 0.00 37.83 37.25 1dfu s LYS 25 CO 0.00 -0.51 0.50 -0.59 -0.92 0.00 0.00 175.35 173.83 1dfu s PHE 26 N -3.47 -0.39 0.49 3.18 -0.12 -0.71 -2.35 117.98 114.60 1dfu s PHE 26 Ca 0.34 0.38 -0.12 0.00 -0.05 0.00 0.00 56.93 57.48 1dfu s PHE 26 Cb 0.04 0.34 -0.06 0.00 -0.63 0.00 0.00 43.02 42.70 1dfu s PHE 26 CO 0.19 -0.66 0.89 -1.25 -0.05 0.00 0.00 175.22 174.35 1dfu s PRO 27 N -2.67 3.78 0.22 1.99 0.04 -1.26 -0.76 135.00 136.33 1dfu s PRO 27 Ca -0.04 0.65 -0.13 0.00 0.04 0.00 0.00 61.00 61.52 1dfu s PRO 27 Cb -0.00 -2.25 0.00 0.00 0.04 0.00 0.00 34.50 32.29 1dfu s PRO 27 CO -0.04 -0.22 0.45 0.00 0.04 0.00 0.00 177.00 177.23 1dfu s ALA 28 N -2.64 -0.34 0.00 8.56 0.00 -0.30 -3.31 121.76 123.74 1dfu s ALA 28 Ca 0.54 -0.74 0.01 0.00 0.00 0.00 0.00 51.96 51.77 1dfu s ALA 28 Cb -0.10 0.98 -0.01 0.00 0.00 0.00 0.00 23.12 23.99 1dfu s ALA 28 CO 0.37 -0.80 -0.04 -1.50 0.00 0.00 0.00 175.76 173.78 1dfu s ILE 29 N -3.98 0.32 -0.17 0.00 1.10 -0.56 -1.57 121.20 116.34 1dfu s ILE 29 Ca 0.19 -0.27 -0.01 0.00 -0.51 0.00 0.00 60.65 60.04 1dfu s ILE 29 Cb 0.00 -0.29 -0.01 0.00 0.15 0.00 0.00 42.46 42.31 1dfu s ILE 29 CO 0.05 0.03 -0.11 -0.63 -2.11 0.00 0.00 174.94 172.16 1dfu s ILE 30 N -0.25 3.00 0.24 2.00 1.01 -0.35 -0.16 121.20 126.69 1dfu s ILE 30 Ca -0.00 -0.65 -0.01 0.00 0.00 0.00 0.00 60.65 59.99 1dfu s ILE 30 Cb -0.03 -2.30 -0.03 0.00 0.01 0.00 0.00 42.46 40.11 1dfu s ILE 30 CO -0.00 0.49 0.24 -0.72 0.00 0.00 0.00 174.94 174.95 1dfu s TYR 31 N 0.92 1.14 0.00 3.97 -0.85 -0.51 -0.41 117.35 121.61 1dfu s TYR 31 Ca -0.02 -1.32 0.00 0.00 -0.52 0.00 0.00 57.07 55.20 1dfu s TYR 31 Cb -0.15 -0.43 0.00 0.00 0.38 0.00 0.00 41.96 41.76 1dfu s TYR 31 CO -0.01 -0.78 0.00 0.41 -1.52 0.00 0.00 175.55 173.66 1dfu n GLY 32 N -0.37 3.04 7.00 5.49 0.00 -1.26 -0.92 105.19 118.16 1dfu n GLY 32 Ca 0.02 -1.78 0.00 0.00 0.00 0.00 0.00 46.02 44.26 1dfu n GLY 32 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1dfu n GLY 33 N -0.16 -1.17 0.10 -0.02 0.00 -1.26 -4.35 105.19 98.32 1dfu n GLY 33 Ca 0.00 -1.24 -0.02 0.00 0.00 0.00 0.00 46.02 44.76 1dfu n GLY 33 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1dfu h LYS 34 N 0.00 0.00 -7.16 1.61 1.57 -2.03 -3.47 116.57 107.10 1dfu h LYS 34 Ca 0.00 0.00 -0.51 0.00 -1.87 0.00 0.00 60.65 58.27 1dfu h LYS 34 Cb 0.00 0.00 0.10 0.00 0.08 0.00 0.00 32.23 32.41 1dfu h LYS 34 CO 0.00 0.45 0.40 -1.21 -0.57 0.00 0.00 179.45 178.52 1dfu s GLU 35 N -2.85 2.89 0.69 3.15 0.41 -1.26 -5.00 118.70 116.74 1dfu s GLU 35 Ca -0.01 1.54 -0.13 0.00 -0.41 0.00 0.00 54.97 55.96 1dfu s GLU 35 Cb 0.08 -1.95 0.01 0.00 -1.78 0.00 0.00 34.13 30.50 1dfu s GLU 35 CO 0.80 -1.20 1.08 0.00 -0.49 0.00 0.00 175.26 175.45 1dfu s ALA 36 N -2.07 2.51 0.62 5.21 0.00 -1.26 -4.69 121.76 122.09 1dfu s ALA 36 Ca 0.70 0.31 -0.19 0.00 0.00 0.00 0.00 51.96 52.78 1dfu s ALA 36 Cb -0.23 -3.25 -0.02 0.00 0.00 0.00 0.00 23.12 19.62 1dfu s ALA 36 CO 0.37 -1.32 1.32 -2.14 0.00 0.00 0.00 175.76 173.98 1dfu s PRO 37 N -4.59 2.69 -0.22 0.00 0.02 -1.26 -4.92 135.00 126.72 1dfu s PRO 37 Ca 0.62 2.12 0.02 0.00 0.02 0.00 0.00 61.00 63.78 1dfu s PRO 37 Cb -0.17 -1.95 0.05 0.00 0.02 0.00 0.00 34.50 32.45 1dfu s PRO 37 CO 0.49 -1.51 -0.11 -1.17 -0.33 0.00 0.00 177.00 174.37 1dfu s LEU 38 N -4.15 2.69 -0.19 -5.54 2.96 0.45 -4.96 118.68 109.94 1dfu s LEU 38 Ca 0.80 -1.07 -0.25 0.00 -0.22 0.00 0.00 54.13 53.39 1dfu s LEU 38 Cb -0.39 -1.36 -0.01 0.00 0.50 0.00 0.00 46.19 44.93 1dfu s LEU 38 CO 0.42 -0.16 0.84 0.00 -1.32 0.00 0.00 176.35 176.14 1dfu s ALA 39 N 1.29 3.56 0.32 5.97 0.00 -1.26 -1.21 121.76 130.42 1dfu s ALA 39 Ca -0.04 0.00 0.04 0.00 0.00 0.00 0.00 51.96 51.96 1dfu s ALA 39 Cb -0.17 -3.26 -0.06 0.00 0.00 0.00 0.00 23.12 19.62 1dfu s ALA 39 CO -0.07 -0.74 0.05 0.96 0.00 0.00 0.00 175.76 175.96 1dfu s ILE 40 N 2.37 1.18 0.00 0.00 -4.36 -0.61 -1.01 121.20 118.78 1dfu s ILE 40 Ca 0.38 -2.00 0.05 0.00 -0.26 0.00 0.00 60.65 58.82 1dfu s ILE 40 Cb -0.16 -2.77 -0.02 0.00 1.25 0.00 0.00 42.46 40.76 1dfu s ILE 40 CO 0.11 -0.02 -0.17 -1.83 0.24 0.00 0.00 174.94 173.27 1dfu s GLU 41 N -3.89 1.30 0.25 0.37 -1.05 -0.49 -1.15 118.70 114.04 1dfu s GLU 41 Ca 0.36 -0.67 0.09 0.00 -0.15 0.00 0.00 54.97 54.59 1dfu s GLU 41 Cb 0.09 -1.29 -0.05 0.00 -0.44 0.00 0.00 34.13 32.44 1dfu s GLU 41 CO 0.15 0.35 -0.14 -0.51 0.95 0.00 0.00 175.26 176.06 1dfu s LEU 42 N -0.62 2.56 -0.26 1.83 1.43 0.06 -3.03 118.68 120.64 1dfu s LEU 42 Ca 0.06 -1.07 -0.28 0.00 -1.03 0.00 0.00 54.13 51.81 1dfu s LEU 42 Cb -0.07 -0.79 0.01 0.00 0.03 0.00 0.00 46.19 45.37 1dfu s LEU 42 CO 0.00 -0.16 0.98 -0.62 0.23 0.00 0.00 176.35 176.78 1dfu s ASP 43 N -3.41 6.96 0.05 2.29 -1.08 -1.26 -1.74 116.67 118.48 1dfu s ASP 43 Ca 0.26 1.15 -0.18 0.00 -0.52 0.00 0.00 52.55 53.26 1dfu s ASP 43 Cb -0.01 -2.51 -0.09 0.00 -1.46 0.00 0.00 42.92 38.86 1dfu s ASP 43 CO 0.10 -0.69 1.29 -0.74 0.52 0.00 0.00 175.17 175.65 1dfu h HIS 44 N 7.73 -0.75 -0.61 -5.34 -0.00 -1.72 -2.78 115.15 111.68 1dfu h HIS 44 Ca -0.21 0.01 0.10 0.00 -0.00 0.00 0.00 60.37 60.28 1dfu h HIS 44 Cb 1.07 0.30 -0.08 0.00 -0.00 0.00 0.00 27.41 28.70 1dfu h HIS 44 CO 0.77 -0.34 0.20 -0.44 -0.00 0.00 0.00 177.93 178.13 1dfu h ASP 45 N -0.48 0.16 0.07 3.26 5.19 -1.93 0.75 116.42 123.44 1dfu h ASP 45 Ca -0.02 0.09 -0.00 0.00 -0.62 0.00 0.00 57.03 56.48 1dfu h ASP 45 Cb 0.44 0.09 -0.00 0.00 0.18 0.00 0.00 39.33 40.03 1dfu h ASP 45 CO -0.07 0.09 -0.05 0.11 -3.12 0.00 0.00 179.24 176.21 1dfu h LYS 46 N 0.37 -0.12 -0.52 3.56 1.57 -1.95 -1.55 116.57 117.92 1dfu h LYS 46 Ca 0.32 0.01 -0.08 0.00 -1.87 0.00 0.00 60.65 59.02 1dfu h LYS 46 Cb 0.42 0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.74 1dfu h LYS 46 CO -0.34 -0.08 -0.00 0.28 -0.57 0.00 0.00 179.45 178.74 1dfu h VAL 47 N -0.13 1.25 -0.81 0.50 2.07 -1.19 -2.05 116.25 115.90 1dfu h VAL 47 Ca -0.00 -1.06 0.03 0.00 0.82 0.00 0.00 66.70 66.49 1dfu h VAL 47 Cb 0.11 0.86 -0.05 0.00 -1.52 0.00 0.00 31.29 30.69 1dfu h VAL 47 CO -0.00 0.38 0.52 -0.03 0.02 0.00 0.00 177.57 178.45 1dfu h MET 48 N 0.81 0.99 -0.45 1.57 1.85 -0.58 0.14 114.93 119.26 1dfu h MET 48 Ca 0.15 -0.06 -0.09 0.00 -0.61 0.00 0.00 59.70 59.10 1dfu h MET 48 Cb 0.49 -0.22 -0.01 0.00 0.43 0.00 0.00 31.60 32.28 1dfu h MET 48 CO 0.02 0.65 -0.06 -0.91 -0.40 0.00 0.00 176.91 176.21 1dfu h ASN 49 N 1.02 0.83 0.03 1.39 2.35 -1.03 -2.88 115.58 117.28 1dfu h ASN 49 Ca 0.32 -0.34 0.01 0.00 -0.55 0.00 0.00 56.30 55.74 1dfu h ASN 49 Cb -0.01 -0.22 -0.01 0.00 0.05 0.00 0.00 38.32 38.13 1dfu h ASN 49 CO -0.11 0.97 -0.06 0.24 -1.65 0.00 0.00 177.43 176.83 1dfu h MET 50 N 0.67 -0.11 0.00 0.81 2.86 -0.67 -2.48 114.93 116.01 1dfu h MET 50 Ca 0.12 0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.77 1dfu h MET 50 Cb 0.59 0.03 0.00 0.00 0.06 0.00 0.00 31.60 32.27 1dfu h MET 50 CO 0.04 -0.08 0.00 0.00 1.06 0.00 0.00 176.91 177.93 1dfu n GLN 51 N -5.17 0.59 0.22 1.72 -0.00 0.44 -2.38 117.38 112.80 1dfu n GLN 51 Ca -0.07 0.00 0.11 0.00 -0.00 0.00 0.00 57.00 57.04 1dfu n GLN 51 Cb 0.10 -1.46 0.43 0.00 -0.00 0.00 0.00 30.24 29.31 1dfu n GLN 51 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1dfu h ALA 52 N 3.11 0.98 -2.78 2.61 0.00 -1.21 -3.42 119.26 118.54 1dfu h ALA 52 Ca 0.00 -0.17 -0.57 0.00 0.00 0.00 0.00 54.91 54.17 1dfu h ALA 52 Cb 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 17.79 17.70 1dfu h ALA 52 CO 0.00 0.24 -0.00 0.15 0.00 0.00 0.00 179.25 179.63 1dfu s LYS 53 N -3.55 4.40 0.55 0.00 1.02 -1.00 -4.96 119.74 116.20 1dfu s LYS 53 Ca 0.02 0.71 0.26 0.00 0.02 0.00 0.00 55.97 56.97 1dfu s LYS 53 Cb 0.09 -3.44 1.47 0.00 -0.52 0.00 0.00 37.83 35.43 1dfu s LYS 53 CO 0.63 0.11 2.03 0.00 -0.92 0.00 0.00 175.35 177.20 1dfu h ALA 54 N 6.73 2.22 0.00 5.17 0.00 -1.89 -0.83 119.26 130.66 1dfu h ALA 54 Ca -0.41 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.48 1dfu h ALA 54 Cb 1.19 0.03 -0.00 0.00 0.00 0.00 0.00 17.79 19.01 1dfu h ALA 54 CO 0.75 -0.50 -0.04 0.93 0.00 0.00 0.00 179.25 180.39 1dfu h GLU 55 N 0.00 0.00 -0.44 0.00 3.07 -1.93 -2.19 114.58 113.09 1dfu h GLU 55 Ca 0.18 0.00 0.09 0.00 -0.50 0.00 0.00 59.36 59.13 1dfu h GLU 55 Cb 0.79 0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 28.68 1dfu h GLU 55 CO -0.00 0.04 0.30 0.35 -1.40 0.00 0.00 179.01 178.30 1dfu h PHE 56 N 0.00 0.18 -0.20 4.33 3.57 -1.42 -0.50 116.94 122.91 1dfu h PHE 56 Ca -0.00 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.50 1dfu h PHE 56 Cb 0.22 -0.06 0.00 0.00 2.79 0.00 0.00 35.95 38.90 1dfu h PHE 56 CO 0.00 0.09 0.00 0.66 -2.23 0.00 0.00 178.31 176.83 1dfu n TYR 57 N -4.45 0.24 -0.00 0.41 4.02 -0.82 -4.38 117.16 112.17 1dfu n TYR 57 Ca 0.07 -0.12 -0.00 0.00 -0.01 0.00 0.00 57.90 57.84 1dfu n TYR 57 Cb 0.39 0.00 -0.00 0.00 -0.02 0.00 0.00 39.34 39.70 1dfu n TYR 57 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 176.86 174.72 1dfu n SER 58 N 1.06 4.86 -4.89 7.72 3.41 -0.62 -4.77 113.62 120.39 1dfu n SER 58 Ca 0.17 0.00 -0.29 0.00 -0.26 0.00 0.00 58.87 58.49 1dfu n SER 58 Cb 0.52 0.55 0.02 0.00 -0.26 0.00 0.00 64.21 65.04 1dfu n SER 58 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 1dfu s GLU 59 N -2.02 3.34 -0.15 4.33 2.02 -0.29 -5.03 118.70 120.90 1dfu s GLU 59 Ca -0.00 0.45 -0.24 0.00 0.02 0.00 0.00 54.97 55.19 1dfu s GLU 59 Cb 0.00 -2.17 -0.02 0.00 0.10 0.00 0.00 34.13 32.04 1dfu s GLU 59 CO 0.02 -0.59 0.78 0.08 0.02 0.00 0.00 175.26 175.57 1dfu s VAL 60 N -3.08 4.94 0.30 2.63 1.01 -1.26 -4.57 120.40 120.36 1dfu s VAL 60 Ca 0.54 1.54 0.07 0.00 0.00 0.00 0.00 61.98 64.12 1dfu s VAL 60 Cb -0.11 -4.09 -0.02 0.00 0.00 0.00 0.00 36.38 32.16 1dfu s VAL 60 CO 0.50 0.09 0.36 -0.76 0.00 0.00 0.00 175.10 175.29 1dfu s LEU 61 N 1.79 3.93 -0.19 3.92 1.43 0.22 -4.66 118.68 125.12 1dfu s LEU 61 Ca 0.37 -0.22 -0.00 0.00 -1.03 0.00 0.00 54.13 53.25 1dfu s LEU 61 Cb -0.17 -2.58 0.01 0.00 0.03 0.00 0.00 46.19 43.49 1dfu s LEU 61 CO 0.14 -0.27 -0.16 -0.89 0.23 0.00 0.00 176.35 175.40 1dfu s THR 62 N -2.16 2.43 -0.22 5.49 2.01 -0.26 -0.87 115.64 122.06 1dfu s THR 62 Ca 0.40 -0.82 -0.07 0.00 0.31 0.00 0.00 61.69 61.51 1dfu s THR 62 Cb -0.08 -2.05 -0.03 0.00 0.01 0.00 0.00 72.50 70.35 1dfu s THR 62 CO 0.28 0.51 0.05 -0.63 -0.69 0.00 0.00 174.62 174.14 1dfu s ILE 63 N 1.34 4.38 -0.47 1.82 1.01 -1.26 -0.15 121.20 127.86 1dfu s ILE 63 Ca 0.05 -0.16 -0.16 0.00 0.00 0.00 0.00 60.65 60.38 1dfu s ILE 63 Cb -0.13 -3.01 0.07 0.00 0.01 0.00 0.00 42.46 39.40 1dfu s ILE 63 CO -0.10 0.39 0.40 -0.69 0.00 0.00 0.00 174.94 174.94 1dfu s VAL 64 N 1.10 5.23 0.15 2.92 1.01 0.26 -2.01 120.40 129.06 1dfu s VAL 64 Ca 0.04 -1.04 0.07 0.00 0.00 0.00 0.00 61.98 61.05 1dfu s VAL 64 Cb -0.14 -4.12 -0.04 0.00 0.00 0.00 0.00 36.38 32.07 1dfu s VAL 64 CO 0.03 -0.57 -0.16 0.54 0.00 0.00 0.00 175.10 174.94 1dfu s VAL 65 N 1.66 1.58 0.00 2.92 0.11 -1.13 -0.82 120.40 124.72 1dfu s VAL 65 Ca 0.04 -1.89 0.00 0.00 -2.93 0.00 0.00 61.98 57.21 1dfu s VAL 65 Cb -0.24 -1.75 0.00 0.00 -1.53 0.00 0.00 36.38 32.86 1dfu s VAL 65 CO 0.07 -0.42 0.00 -0.67 -3.33 0.00 0.00 175.10 170.75 1dfu n ASP 66 N 0.27 0.00 0.00 3.54 4.64 -1.26 -2.40 116.55 121.33 1dfu n ASP 66 Ca -0.13 0.00 0.00 0.00 -1.38 0.00 0.00 54.79 53.28 1dfu n ASP 66 Cb 0.58 0.00 0.00 0.00 -1.04 0.00 0.00 41.12 40.66 1dfu n ASP 66 CO 0.00 0.00 0.00 0.61 -0.82 0.00 0.00 177.20 176.99 1dfu n GLY 67 N 0.00 0.47 3.66 0.27 0.00 -1.26 -5.10 105.19 103.24 1dfu n GLY 67 Ca 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.77 1dfu n GLY 67 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1dfu s LYS 68 N -0.10 2.10 0.01 1.61 0.00 -1.01 -5.13 119.74 117.23 1dfu s LYS 68 Ca 0.00 -1.84 -0.06 0.00 0.00 0.00 0.00 55.97 54.07 1dfu s LYS 68 Cb 0.00 -1.89 -0.05 0.00 0.00 0.00 0.00 37.83 35.89 1dfu s LYS 68 CO 0.00 0.02 0.26 -1.21 0.00 0.00 0.00 175.35 174.42 1dfu s GLU 69 N -3.78 3.56 -0.11 1.78 2.02 -1.26 -2.83 118.70 118.08 1dfu s GLU 69 Ca 0.37 -0.12 0.10 0.00 0.02 0.00 0.00 54.97 55.34 1dfu s GLU 69 Cb 0.03 -3.07 -0.14 0.00 0.10 0.00 0.00 34.13 31.05 1dfu s GLU 69 CO 0.20 0.64 0.05 -0.89 0.02 0.00 0.00 175.26 175.28 1dfu n ILE 70 N 1.02 0.75 -2.03 -1.63 5.41 -0.85 -4.96 119.36 117.07 1dfu n ILE 70 Ca -0.11 -0.48 -0.02 0.00 1.00 0.00 0.00 62.75 63.15 1dfu n ILE 70 Cb 0.53 -0.67 -0.02 0.00 -0.71 0.00 0.00 39.64 38.77 1dfu n ILE 70 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 176.55 176.84 1dfu n LYS 71 N -2.40 -3.15 -4.11 0.38 4.76 -1.24 -4.67 118.16 107.73 1dfu n LYS 71 Ca -0.18 2.50 -0.14 0.00 -2.87 0.00 0.00 58.31 57.62 1dfu n LYS 71 Cb 0.85 -3.41 -0.05 0.00 -1.84 0.00 0.00 35.03 30.58 1dfu n LYS 71 CO 0.00 0.00 0.00 0.14 -1.37 0.00 0.00 177.40 176.17 1dfu s VAL 72 N -0.40 0.00 0.04 -0.18 -7.23 -0.05 -1.17 120.40 111.40 1dfu s VAL 72 Ca -0.09 -1.66 0.03 0.00 -1.81 0.00 0.00 61.98 58.44 1dfu s VAL 72 Cb 0.01 -2.55 -0.02 0.00 0.56 0.00 0.00 36.38 34.38 1dfu s VAL 72 CO 0.26 0.00 -0.10 -0.54 -0.31 0.00 0.00 175.10 174.41 1dfu s LYS 73 N -3.36 0.65 -0.00 4.82 1.02 -0.32 0.70 119.74 123.25 1dfu s LYS 73 Ca 0.32 -0.68 -0.30 0.00 0.02 0.00 0.00 55.97 55.32 1dfu s LYS 73 Cb 0.01 -0.55 -0.06 0.00 -0.52 0.00 0.00 37.83 36.70 1dfu s LYS 73 CO 0.19 0.13 1.49 0.00 -0.92 0.00 0.00 175.35 176.23 1dfu s ALA 74 N -1.01 3.61 -0.09 5.17 0.00 -1.26 -1.19 121.76 126.99 1dfu s ALA 74 Ca -0.04 0.94 0.14 0.00 0.00 0.00 0.00 51.96 53.00 1dfu s ALA 74 Cb -0.08 -3.64 -0.20 0.00 0.00 0.00 0.00 23.12 19.19 1dfu s ALA 74 CO 0.01 -1.04 0.17 0.94 0.00 0.00 0.00 175.76 175.83 1dfu n GLN 75 N 5.76 1.17 -3.55 0.00 -0.06 -0.00 -4.89 117.38 115.80 1dfu n GLN 75 Ca 0.14 -0.06 -0.10 0.00 -2.00 0.00 0.00 57.00 54.98 1dfu n GLN 75 Cb 0.43 -1.37 -0.04 0.00 -4.06 0.00 0.00 30.24 25.20 1dfu n GLN 75 CO 0.00 0.00 0.00 0.34 -0.20 0.00 0.00 177.06 177.20 1dfu s ASP 76 N -4.38 -0.37 -0.04 1.69 -1.08 -1.12 -4.95 116.67 106.43 1dfu s ASP 76 Ca -0.07 0.27 -0.03 0.00 -0.52 0.00 0.00 52.55 52.21 1dfu s ASP 76 Cb 0.07 0.33 0.02 0.00 -1.46 0.00 0.00 42.92 41.87 1dfu s ASP 76 CO 0.61 -0.43 0.09 -0.69 0.52 0.00 0.00 175.17 175.28 1dfu s VAL 77 N -1.79 -0.02 -0.21 1.11 1.01 -1.26 -0.89 120.40 118.36 1dfu s VAL 77 Ca 0.00 0.06 -0.04 0.00 0.00 0.00 0.00 61.98 62.01 1dfu s VAL 77 Cb -0.01 -0.15 -0.02 0.00 0.00 0.00 0.00 36.38 36.21 1dfu s VAL 77 CO -0.02 0.02 -0.03 -1.10 0.00 0.00 0.00 175.10 173.98 1dfu s GLN 78 N 0.39 3.47 0.13 2.72 -0.21 -0.04 -5.00 119.66 121.13 1dfu s GLN 78 Ca -0.03 -0.59 0.05 0.00 0.02 0.00 0.00 55.36 54.82 1dfu s GLN 78 Cb -0.04 -3.01 -0.04 0.00 1.00 0.00 0.00 33.01 30.92 1dfu s GLN 78 CO -0.01 -0.08 0.05 1.03 -2.12 0.00 0.00 175.29 174.15 1dfu s ARG 79 N 1.21 2.67 0.35 2.91 0.52 -1.26 -0.17 118.95 125.17 1dfu s ARG 79 Ca 0.03 -0.89 -0.28 0.00 -0.52 0.00 0.00 55.73 54.06 1dfu s ARG 79 Cb -0.14 -2.55 -0.12 0.00 0.52 0.00 0.00 34.95 32.65 1dfu s ARG 79 CO -0.00 0.51 1.34 1.58 0.02 0.00 0.00 175.30 178.74 1dfu n HIS 80 N 0.10 2.45 -0.32 -0.53 -0.00 -0.43 -4.78 115.22 111.71 1dfu n HIS 80 Ca -0.09 0.52 0.09 0.00 -0.00 0.00 0.00 57.72 58.24 1dfu n HIS 80 Cb 0.53 -2.45 0.26 0.00 -0.00 0.00 0.00 29.99 28.34 1dfu n HIS 80 CO 0.00 0.00 0.00 -1.35 -0.00 0.00 0.00 176.34 174.99 1dfu h PRO 81 N 2.71 0.68 0.00 1.57 0.11 -1.98 -3.31 132.00 131.79 1dfu h PRO 81 Ca -0.47 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.60 1dfu h PRO 81 Cb 1.27 -0.15 0.00 0.00 0.11 0.00 0.00 31.00 32.23 1dfu h PRO 81 CO 0.63 0.45 -0.41 2.48 -0.21 0.00 0.00 178.00 180.94 1dfu n TYR 82 N -4.82 0.00 -4.25 0.65 0.18 -1.26 -5.09 117.16 102.57 1dfu n TYR 82 Ca 0.19 -0.02 -0.18 0.00 1.88 0.00 0.00 57.90 59.77 1dfu n TYR 82 Cb 0.48 -0.04 -0.13 0.00 -0.38 0.00 0.00 39.34 39.27 1dfu n TYR 82 CO 0.00 0.00 0.00 0.15 -2.08 0.00 0.00 176.86 174.93 1dfu s LYS 83 N -0.07 0.79 -1.01 -3.48 1.02 -1.25 -5.05 119.74 110.70 1dfu s LYS 83 Ca 0.01 -0.74 -0.14 0.00 0.02 0.00 0.00 55.97 55.12 1dfu s LYS 83 Cb 0.01 -0.76 -0.08 0.00 -0.52 0.00 0.00 37.83 36.48 1dfu s LYS 83 CO 0.00 0.18 2.14 -2.30 -0.92 0.00 0.00 175.35 174.45 1dfu n PRO 84 N 1.81 2.14 -4.00 -1.68 -0.02 -1.26 -4.03 135.00 127.96 1dfu n PRO 84 Ca -0.19 -1.84 -0.08 0.00 -2.02 0.00 0.00 63.50 59.36 1dfu n PRO 84 Cb 0.55 -2.79 -0.10 0.00 -0.02 0.00 0.00 33.50 31.15 1dfu n PRO 84 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 1dfu s LYS 85 N 3.86 0.55 -0.13 -0.52 1.02 -1.26 -5.05 119.74 118.22 1dfu s LYS 85 Ca 0.50 -0.91 -0.17 0.00 0.02 0.00 0.00 55.97 55.41 1dfu s LYS 85 Cb 0.13 0.20 -0.04 0.00 -0.52 0.00 0.00 37.83 37.60 1dfu s LYS 85 CO 0.01 -0.12 0.44 -0.51 -0.92 0.00 0.00 175.35 174.26 1dfu s LEU 86 N -2.33 4.27 -0.18 3.17 1.43 -1.26 -1.32 118.68 122.46 1dfu s LEU 86 Ca -0.02 0.76 -0.01 0.00 -1.03 0.00 0.00 54.13 53.83 1dfu s LEU 86 Cb 0.01 -2.64 -0.22 0.00 0.03 0.00 0.00 46.19 43.37 1dfu s LEU 86 CO -0.06 0.02 0.09 1.67 0.23 0.00 0.00 176.35 178.29 1dfu n GLN 87 N 3.66 0.70 -3.52 1.70 7.27 0.76 -4.86 117.38 123.09 1dfu n GLN 87 Ca -0.08 0.20 -0.10 0.00 0.07 0.00 0.00 57.00 57.09 1dfu n GLN 87 Cb 0.52 -1.62 -0.03 0.00 2.41 0.00 0.00 30.24 31.52 1dfu n GLN 87 CO 0.00 0.00 0.00 -1.58 0.07 0.00 0.00 177.06 175.55 1dfu s HIS 88 N -2.54 -0.40 -0.01 3.69 5.04 -1.01 -4.24 115.29 115.82 1dfu s HIS 88 Ca -0.27 0.44 -0.01 0.00 -1.54 0.00 0.00 55.06 53.68 1dfu s HIS 88 Cb 0.08 0.50 0.01 0.00 0.04 0.00 0.00 32.58 33.21 1dfu s HIS 88 CO 0.69 -0.52 0.03 0.42 -2.34 0.00 0.00 174.74 173.03 1dfu s ILE 89 N -2.39 -0.01 -0.17 0.89 1.01 -1.21 -0.86 121.20 118.46 1dfu s ILE 89 Ca 0.01 0.05 -0.08 0.00 0.00 0.00 0.00 60.65 60.63 1dfu s ILE 89 Cb -0.01 -0.06 -0.04 0.00 0.01 0.00 0.00 42.46 42.36 1dfu s ILE 89 CO -0.04 0.02 0.11 -1.81 0.00 0.00 0.00 174.94 173.22 1dfu s ASP 90 N 0.26 6.07 -0.07 3.58 -0.00 -0.07 -1.49 116.67 124.95 1dfu s ASP 90 Ca -0.02 0.25 0.05 0.00 -0.00 0.00 0.00 52.55 52.83 1dfu s ASP 90 Cb -0.03 -2.02 -0.00 0.00 -0.00 0.00 0.00 42.92 40.86 1dfu s ASP 90 CO -0.01 0.25 -0.23 -0.36 -0.00 0.00 0.00 175.17 174.82 1dfu s PHE 91 N -0.06 2.36 -0.14 4.23 0.40 0.77 -0.82 117.98 124.72 1dfu s PHE 91 Ca 0.09 -0.83 -0.03 0.00 -0.60 0.00 0.00 56.93 55.56 1dfu s PHE 91 Cb -0.12 -1.57 -0.03 0.00 0.51 0.00 0.00 43.02 41.82 1dfu s PHE 91 CO 0.00 -0.30 -0.03 0.54 0.70 0.00 0.00 175.22 176.13 1dfu s VAL 92 N 0.12 3.98 0.38 -0.44 0.11 -0.33 -1.43 120.40 122.79 1dfu s VAL 92 Ca -0.11 -0.34 -0.27 0.00 -2.93 0.00 0.00 61.98 58.33 1dfu s VAL 92 Cb -0.15 -2.73 -0.11 0.00 -1.53 0.00 0.00 36.38 31.86 1dfu s VAL 92 CO 0.06 0.52 1.39 0.54 -3.33 0.00 0.00 175.10 174.28 1dfu n ARG 93 N 3.22 2.36 0.00 1.54 1.74 -0.09 -1.18 116.66 124.25 1dfu n ARG 93 Ca -0.18 0.83 0.00 0.00 -0.77 0.00 0.00 57.85 57.74 1dfu n ARG 93 Cb 0.53 -2.52 0.00 0.00 -1.02 0.00 0.00 32.46 29.44 1dfu n ARG 93 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11