#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2w3o s ARG 9 N 0.00 0.84 0.15 1.61 1.70 0.28 -4.96 118.95 118.57 2w3o s ARG 9 Ca 0.00 -0.23 -0.24 0.00 -0.47 0.00 0.00 55.73 54.79 2w3o s ARG 9 Cb 0.00 0.37 -0.08 0.00 -0.57 0.00 0.00 34.95 34.68 2w3o s ARG 9 CO 0.00 -0.26 0.73 -0.51 -1.08 0.00 0.00 175.30 174.17 2w3o s LEU 10 N -1.66 4.56 0.10 -1.89 1.43 -1.26 -0.58 118.68 119.38 2w3o s LEU 10 Ca -0.09 1.54 -0.04 0.00 -1.03 0.00 0.00 54.13 54.51 2w3o s LEU 10 Cb -0.02 -3.22 -0.03 0.00 0.03 0.00 0.00 46.19 42.95 2w3o s LEU 10 CO 0.02 0.21 0.09 -1.66 0.23 0.00 0.00 176.35 175.24 2w3o s TRP 11 N -1.17 0.49 -0.20 0.29 1.48 -0.26 -1.33 118.94 118.25 2w3o s TRP 11 Ca 0.35 -0.94 -0.08 0.00 -1.06 0.00 0.00 56.10 54.37 2w3o s TRP 11 Cb -0.22 -0.28 -0.04 0.00 -1.16 0.00 0.00 33.47 31.77 2w3o s TRP 11 CO 0.24 -0.50 0.07 -0.51 -4.06 0.00 0.00 176.95 172.19 2w3o s LEU 12 N -2.94 3.77 -0.26 -4.66 1.43 0.68 -0.38 118.68 116.30 2w3o s LEU 12 Ca 0.12 0.03 -0.11 0.00 -1.03 0.00 0.00 54.13 53.14 2w3o s LEU 12 Cb 0.06 -1.97 -0.05 0.00 0.03 0.00 0.00 46.19 44.27 2w3o s LEU 12 CO -0.06 0.13 0.19 -0.70 0.23 0.00 0.00 176.35 176.14 2w3o s GLU 13 N 0.65 4.00 0.53 1.70 2.12 0.11 -2.14 118.70 125.68 2w3o s GLU 13 Ca 0.04 -0.28 -0.06 0.00 0.36 0.00 0.00 54.97 55.03 2w3o s GLU 13 Cb -0.13 -3.61 -0.02 0.00 0.26 0.00 0.00 34.13 30.63 2w3o s GLU 13 CO 0.02 -0.09 0.85 -1.12 -0.54 0.00 0.00 175.26 174.37 2w3o s SER 14 N 1.48 5.98 0.69 -1.70 0.01 -1.26 -1.02 113.70 117.89 2w3o s SER 14 Ca 0.08 0.87 -0.16 0.00 1.31 0.00 0.00 55.95 58.04 2w3o s SER 14 Cb -0.15 -2.04 -0.02 0.00 0.21 0.00 0.00 66.02 64.03 2w3o s SER 14 CO 0.08 -0.80 0.86 -2.65 0.41 0.00 0.00 173.24 171.15 2w3o n PRO 15 N -2.42 0.54 -1.85 12.44 -0.02 -1.26 -4.82 135.00 137.60 2w3o n PRO 15 Ca 0.03 0.23 -0.41 0.00 -2.02 0.00 0.00 63.50 61.32 2w3o n PRO 15 Cb 0.56 -2.11 -0.02 0.00 -0.02 0.00 0.00 33.50 31.91 2w3o n PRO 15 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 2w3o s PRO 16 N -3.06 4.16 0.00 0.52 0.04 -1.26 -1.80 135.00 133.60 2w3o s PRO 16 Ca 0.72 2.50 0.00 0.00 0.04 0.00 0.00 61.00 64.26 2w3o s PRO 16 Cb -0.36 -3.04 0.00 0.00 0.04 0.00 0.00 34.50 31.14 2w3o s PRO 16 CO 0.51 -0.55 0.00 0.41 0.04 0.00 0.00 177.00 177.41 2w3o n GLY 17 N 1.83 0.87 0.00 0.56 0.00 -1.26 -5.00 105.19 102.19 2w3o n GLY 17 Ca 0.06 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.08 2w3o n GLY 17 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2w3o n GLU 18 N -2.18 1.61 -2.16 1.61 1.02 -0.75 -5.06 120.64 114.73 2w3o n GLU 18 Ca 0.00 0.00 -0.38 0.00 -0.02 0.00 0.00 57.16 56.76 2w3o n GLU 18 Cb 0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 31.44 31.42 2w3o n GLU 18 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2w3o s ALA 19 N -2.93 3.06 0.95 0.62 0.00 -1.26 -5.01 121.76 117.18 2w3o s ALA 19 Ca 0.00 1.05 -0.12 0.00 0.00 0.00 0.00 51.96 52.90 2w3o s ALA 19 Cb 0.00 -3.43 0.16 0.00 0.00 0.00 0.00 23.12 19.85 2w3o s ALA 19 CO 0.00 -0.75 1.09 -1.25 0.00 0.00 0.00 175.76 174.85 2w3o s PRO 20 N -2.53 0.83 0.29 0.00 0.04 -1.26 -4.37 135.00 128.00 2w3o s PRO 20 Ca 0.62 0.93 -0.30 0.00 0.04 0.00 0.00 61.00 62.29 2w3o s PRO 20 Cb -0.33 -1.75 -0.13 0.00 0.04 0.00 0.00 34.50 32.34 2w3o s PRO 20 CO 0.40 -2.56 1.39 -2.30 0.04 0.00 0.00 177.00 173.97 2w3o n PRO 21 N -4.12 2.20 -3.41 0.56 -0.02 -1.26 -4.77 135.00 124.17 2w3o n PRO 21 Ca 0.07 0.78 -0.44 0.00 -2.02 0.00 0.00 63.50 61.89 2w3o n PRO 21 Cb 0.55 -2.43 -0.07 0.00 -0.02 0.00 0.00 33.50 31.53 2w3o n PRO 21 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 2w3o s ILE 22 N -0.50 5.00 0.07 4.25 1.01 -0.91 -4.95 121.20 125.17 2w3o s ILE 22 Ca 0.62 -1.28 -0.30 0.00 0.00 0.00 0.00 60.65 59.69 2w3o s ILE 22 Cb -0.59 -4.07 -0.05 0.00 0.01 0.00 0.00 42.46 37.76 2w3o s ILE 22 CO 0.55 -0.66 1.09 -0.36 0.00 0.00 0.00 174.94 175.56 2w3o s PHE 23 N 1.58 3.57 0.28 3.97 0.08 -1.26 -0.23 117.98 125.96 2w3o s PHE 23 Ca 0.04 1.53 -0.20 0.00 0.12 0.00 0.00 56.93 58.42 2w3o s PHE 23 Cb -0.26 -3.26 -0.09 0.00 -0.57 0.00 0.00 43.02 38.84 2w3o s PHE 23 CO 0.04 -0.61 0.78 -0.51 -0.10 0.00 0.00 175.22 174.82 2w3o s LEU 24 N 0.66 4.24 -0.31 -0.37 2.01 -0.44 -4.97 118.68 119.50 2w3o s LEU 24 Ca 0.54 1.47 -0.35 0.00 0.01 0.00 0.00 54.13 55.79 2w3o s LEU 24 Cb -0.26 -3.84 -0.11 0.00 0.01 0.00 0.00 46.19 41.98 2w3o s LEU 24 CO 0.30 -0.07 2.12 -2.65 1.01 0.00 0.00 176.35 177.06 2w3o n PRO 25 N 0.33 1.26 0.00 1.29 -0.02 -1.26 -4.76 135.00 131.83 2w3o n PRO 25 Ca 0.00 0.37 0.00 0.00 -2.02 0.00 0.00 63.50 61.86 2w3o n PRO 25 Cb 0.52 -2.49 0.00 0.00 -0.02 0.00 0.00 33.50 31.50 2w3o n PRO 25 CO 0.00 0.00 0.00 -1.13 1.98 0.00 0.00 175.50 176.35 2w3o n SER 26 N 9.19 0.47 -0.02 2.55 3.41 -1.26 -3.77 113.62 124.19 2w3o n SER 26 Ca 0.37 -1.61 -0.04 0.00 -0.26 0.00 0.00 58.87 57.33 2w3o n SER 26 Cb 0.24 -0.23 -0.12 0.00 -0.26 0.00 0.00 64.21 63.83 2w3o n SER 26 CO 0.00 0.00 0.00 -0.67 -0.16 0.00 0.00 175.04 174.21 2w3o n ASP 27 N -0.15 0.58 0.00 4.04 -0.08 -1.26 -4.89 116.55 114.78 2w3o n ASP 27 Ca 0.00 0.26 0.00 0.00 -1.51 0.00 0.00 54.79 53.54 2w3o n ASP 27 Cb 0.12 0.47 0.00 0.00 2.34 0.00 0.00 41.12 44.05 2w3o n ASP 27 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 2w3o n GLY 28 N 1.51 1.10 3.76 0.27 0.00 -1.25 -5.08 105.19 105.51 2w3o n GLY 28 Ca -0.17 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.46 2w3o n GLY 28 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2w3o s GLN 29 N -0.67 3.67 0.39 1.61 -0.21 -1.26 -4.87 119.66 118.31 2w3o s GLN 29 Ca 0.00 2.14 -0.24 0.00 0.02 0.00 0.00 55.36 57.28 2w3o s GLN 29 Cb 0.00 -2.54 -0.10 0.00 1.00 0.00 0.00 33.01 31.37 2w3o s GLN 29 CO 0.00 -0.74 1.00 0.00 -2.12 0.00 0.00 175.29 173.43 2w3o s ALA 30 N -1.32 3.10 -0.12 6.09 0.00 -1.26 -4.52 121.76 123.73 2w3o s ALA 30 Ca 0.63 0.58 0.03 0.00 0.00 0.00 0.00 51.96 53.19 2w3o s ALA 30 Cb -0.38 -3.22 0.00 0.00 0.00 0.00 0.00 23.12 19.53 2w3o s ALA 30 CO 0.47 -0.03 -0.21 -1.17 0.00 0.00 0.00 175.76 174.82 2w3o s LEU 31 N -2.62 2.21 -0.23 0.00 2.96 0.85 -4.94 118.68 116.92 2w3o s LEU 31 Ca 0.57 -0.54 -0.11 0.00 -0.22 0.00 0.00 54.13 53.83 2w3o s LEU 31 Cb -0.18 -1.46 -0.05 0.00 0.50 0.00 0.00 46.19 45.00 2w3o s LEU 31 CO 0.23 0.13 0.18 -0.69 -1.32 0.00 0.00 176.35 174.87 2w3o s VAL 32 N 0.55 5.36 0.12 1.68 1.01 -1.26 -0.02 120.40 127.83 2w3o s VAL 32 Ca -0.13 0.23 0.08 0.00 0.00 0.00 0.00 61.98 62.17 2w3o s VAL 32 Cb -0.17 -3.52 -0.04 0.00 0.00 0.00 0.00 36.38 32.66 2w3o s VAL 32 CO 0.04 0.36 -0.20 -0.76 0.00 0.00 0.00 175.10 174.54 2w3o s LEU 33 N 0.92 2.35 0.00 3.92 1.43 -0.75 -5.00 118.68 121.55 2w3o s LEU 33 Ca 0.09 -0.75 0.00 0.00 -1.03 0.00 0.00 54.13 52.44 2w3o s LEU 33 Cb -0.13 -0.85 0.00 0.00 0.03 0.00 0.00 46.19 45.24 2w3o s LEU 33 CO 0.03 0.02 0.00 0.61 0.23 0.00 0.00 176.35 177.24 2w3o n GLY 34 N 0.81 -0.82 3.64 -3.19 0.00 -1.25 -1.46 105.19 102.92 2w3o n GLY 34 Ca -0.17 -0.25 -0.43 0.00 0.00 0.00 0.00 46.02 45.17 2w3o n GLY 34 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 2w3o s ARG 35 N -0.33 3.85 0.00 1.61 3.52 0.73 -4.50 118.95 123.82 2w3o s ARG 35 Ca 0.00 1.89 0.00 0.00 -0.13 0.00 0.00 55.73 57.49 2w3o s ARG 35 Cb 0.00 -4.06 0.00 0.00 -1.56 0.00 0.00 34.95 29.33 2w3o s ARG 35 CO 0.00 -1.23 0.00 0.41 -0.81 0.00 0.00 175.30 173.67 2w3o n GLY 36 N 4.62 1.03 0.28 8.12 0.00 -1.09 -4.44 105.19 113.71 2w3o n GLY 36 Ca 0.19 -1.06 0.14 0.00 0.00 0.00 0.00 46.02 45.29 2w3o n GLY 36 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2w3o h PRO 37 N 0.00 0.00 -0.48 1.61 0.13 -1.90 -0.38 132.00 130.99 2w3o h PRO 37 Ca 0.00 0.00 -0.11 0.00 -0.87 0.00 0.00 66.00 65.02 2w3o h PRO 37 Cb 0.00 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.12 2w3o h PRO 37 CO 0.00 0.07 -0.14 -0.07 -0.23 0.00 0.00 178.00 177.62 2w3o h LEU 38 N 0.00 0.96 0.00 1.56 3.38 -1.95 -3.20 115.31 116.06 2w3o h LEU 38 Ca -0.00 -0.37 0.00 0.00 0.09 0.00 0.00 57.88 57.60 2w3o h LEU 38 Cb 0.18 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 40.67 2w3o h LEU 38 CO 0.01 1.11 -1.33 0.35 0.09 0.00 0.00 178.44 178.67 2w3o n THR 39 N -4.19 0.16 -1.84 0.22 -2.24 -1.14 -4.76 114.28 100.49 2w3o n THR 39 Ca 0.00 -0.34 -0.21 0.00 -2.27 0.00 0.00 64.05 61.24 2w3o n THR 39 Cb 0.41 0.17 -0.07 0.00 -2.10 0.00 0.00 70.33 68.74 2w3o n THR 39 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2w3o n GLN 40 N -2.10 -1.52 -3.05 -0.78 6.02 -0.16 -4.62 117.38 111.16 2w3o n GLN 40 Ca 0.00 1.16 -0.40 0.00 -0.01 0.00 0.00 57.00 57.75 2w3o n GLN 40 Cb 0.48 -5.63 -0.05 0.00 1.02 0.00 0.00 30.24 26.06 2w3o n GLN 40 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 2w3o s VAL 41 N -2.84 5.02 -1.88 5.09 1.01 -1.23 -4.93 120.40 120.64 2w3o s VAL 41 Ca 0.00 1.40 0.15 0.00 0.00 0.00 0.00 61.98 63.53 2w3o s VAL 41 Cb 0.00 -4.02 0.11 0.00 0.00 0.00 0.00 36.38 32.47 2w3o s VAL 41 CO 0.00 0.19 0.97 0.35 0.00 0.00 0.00 175.10 176.62 2w3o n THR 42 N 4.10 0.00 -1.63 3.92 -2.24 -1.26 -2.65 114.28 114.52 2w3o n THR 42 Ca -0.01 -0.49 -0.43 0.00 -2.27 0.00 0.00 64.05 60.85 2w3o n THR 42 Cb 0.51 1.31 -0.03 0.00 -2.10 0.00 0.00 70.33 70.02 2w3o n THR 42 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 2w3o n ASP 43 N 0.80 3.66 0.31 3.42 -0.08 -1.26 -4.88 116.55 118.53 2w3o n ASP 43 Ca 0.09 0.53 0.19 0.00 -1.51 0.00 0.00 54.79 54.09 2w3o n ASP 43 Cb 0.38 -1.54 1.01 0.00 2.34 0.00 0.00 41.12 43.32 2w3o n ASP 43 CO 0.00 0.00 0.00 0.03 0.12 0.00 0.00 177.20 177.35 2w3o h ARG 44 N 12.94 0.00 0.00 -0.67 2.47 -2.01 -0.99 114.38 126.12 2w3o h ARG 44 Ca -0.45 0.00 -0.01 0.00 -1.26 0.00 0.00 59.98 58.26 2w3o h ARG 44 Cb 1.24 0.00 -0.00 0.00 -1.65 0.00 0.00 29.97 29.56 2w3o h ARG 44 CO 0.95 0.02 -0.06 0.87 0.56 0.00 0.00 179.97 182.31 2w3o h LYS 45 N 0.00 0.00 -6.09 0.04 1.79 -2.02 -3.42 116.57 106.87 2w3o h LYS 45 Ca -0.00 0.00 -0.56 0.00 -2.18 0.00 0.00 60.65 57.91 2w3o h LYS 45 Cb 0.13 0.00 -0.05 0.00 -1.58 0.00 0.00 32.23 30.73 2w3o h LYS 45 CO 0.00 0.06 0.07 0.00 -1.08 0.00 0.00 179.45 178.51 2w3o s SER 47 N 0.39 5.64 0.49 0.00 0.15 -1.26 -4.51 113.70 114.61 2w3o s SER 47 Ca 0.36 2.09 0.20 0.00 0.70 0.00 0.00 55.95 59.30 2w3o s SER 47 Cb -0.18 -2.57 1.26 0.00 -1.71 0.00 0.00 66.02 62.82 2w3o s SER 47 CO 0.19 -1.27 2.06 0.03 1.20 0.00 0.00 173.24 175.45 2w3o h ARG 48 N 0.91 0.00 -2.73 5.44 3.08 -1.92 0.21 114.38 119.37 2w3o h ARG 48 Ca -0.49 0.00 -0.61 0.00 0.07 0.00 0.00 59.98 58.95 2w3o h ARG 48 Cb 1.25 0.00 -0.42 0.00 0.08 0.00 0.00 29.97 30.88 2w3o h ARG 48 CO 0.56 0.12 -0.62 0.25 -1.07 0.00 0.00 179.97 179.22 2w3o n THR 49 N -4.10 1.61 0.02 2.04 -2.24 -1.26 -3.88 114.28 106.48 2w3o n THR 49 Ca -0.02 -4.86 -0.21 0.00 -2.27 0.00 0.00 64.05 56.68 2w3o n THR 49 Cb 0.21 -2.12 -0.14 0.00 -2.10 0.00 0.00 70.33 66.18 2w3o n THR 49 CO 0.00 0.00 0.00 -0.61 -0.57 0.00 0.00 175.07 173.89 2w3o h GLN 50 N 4.98 0.27 -4.56 -0.78 5.75 -1.25 -3.15 115.11 116.37 2w3o h GLN 50 Ca 0.17 -0.46 -0.27 0.00 -0.15 0.00 0.00 58.65 57.94 2w3o h GLN 50 Cb 0.74 0.17 -0.21 0.00 1.07 0.00 0.00 27.48 29.25 2w3o h GLN 50 CO 0.72 1.22 -0.73 0.14 -2.65 0.00 0.00 178.83 177.53 2w3o s VAL 51 N -2.47 0.54 -0.19 2.39 -7.23 -0.74 -0.49 120.40 112.21 2w3o s VAL 51 Ca -0.18 -1.13 -0.05 0.00 -1.81 0.00 0.00 61.98 58.81 2w3o s VAL 51 Cb 0.03 -0.67 -0.03 0.00 0.56 0.00 0.00 36.38 36.27 2w3o s VAL 51 CO 0.79 -0.42 0.00 -0.70 -0.31 0.00 0.00 175.10 174.47 2w3o s GLU 52 N -1.73 3.70 -0.10 4.82 2.12 0.34 -1.80 118.70 126.05 2w3o s GLU 52 Ca -0.09 -0.49 0.02 0.00 0.36 0.00 0.00 54.97 54.78 2w3o s GLU 52 Cb -0.09 -3.07 -0.01 0.00 0.26 0.00 0.00 34.13 31.22 2w3o s GLU 52 CO 0.00 0.11 -0.18 -0.51 -0.54 0.00 0.00 175.26 174.14 2w3o s LEU 53 N 0.75 2.47 -0.26 2.70 1.43 0.97 -1.02 118.68 125.71 2w3o s LEU 53 Ca 0.00 -0.39 0.02 0.00 -1.03 0.00 0.00 54.13 52.73 2w3o s LEU 53 Cb -0.14 -1.52 0.07 0.00 0.03 0.00 0.00 46.19 44.63 2w3o s LEU 53 CO 0.02 0.20 -0.05 -0.69 0.23 0.00 0.00 176.35 176.06 2w3o s VAL 54 N 0.10 1.84 0.34 -1.59 1.01 -0.45 -0.11 120.40 121.54 2w3o s VAL 54 Ca -0.08 -1.55 -0.26 0.00 0.00 0.00 0.00 61.98 60.09 2w3o s VAL 54 Cb -0.15 -2.09 -0.10 0.00 0.00 0.00 0.00 36.38 34.04 2w3o s VAL 54 CO 0.05 -0.18 0.98 0.00 0.00 0.00 0.00 175.10 175.96 2w3o s ALA 55 N 1.23 3.19 -0.43 5.51 0.00 -1.26 -1.60 121.76 128.40 2w3o s ALA 55 Ca -0.04 0.59 0.04 0.00 0.00 0.00 0.00 51.96 52.55 2w3o s ALA 55 Cb -0.19 -3.21 0.12 0.00 0.00 0.00 0.00 23.12 19.83 2w3o s ALA 55 CO -0.07 0.06 0.16 0.34 0.00 0.00 0.00 175.76 176.25 2w3o s ASP 56 N -1.56 4.50 0.36 0.00 2.15 0.19 -4.46 116.67 117.85 2w3o s ASP 56 Ca 0.52 -2.57 0.09 0.00 0.43 0.00 0.00 52.55 51.03 2w3o s ASP 56 Cb -0.20 -1.60 0.70 0.00 -0.30 0.00 0.00 42.92 41.52 2w3o s ASP 56 CO 0.26 -0.31 1.85 -0.65 -0.17 0.00 0.00 175.17 176.15 2w3o h PRO 57 N 7.07 0.19 -0.36 4.34 0.11 -1.90 0.31 132.00 141.76 2w3o h PRO 57 Ca -0.06 -0.06 -0.05 0.00 0.11 0.00 0.00 66.00 65.95 2w3o h PRO 57 Cb 0.96 -0.02 -0.02 0.00 0.11 0.00 0.00 31.00 32.03 2w3o h PRO 57 CO 0.60 0.43 0.03 0.93 -0.21 0.00 0.00 178.00 179.78 2w3o h GLU 58 N 0.18 0.55 -0.01 1.05 3.07 -1.94 -2.79 114.58 114.69 2w3o h GLU 58 Ca 0.03 -0.11 0.00 0.00 -0.50 0.00 0.00 59.36 58.78 2w3o h GLU 58 Cb 0.52 -0.08 0.00 0.00 -0.84 0.00 0.00 28.75 28.35 2w3o h GLU 58 CO 0.04 0.55 -0.66 0.25 -1.40 0.00 0.00 179.01 177.79 2w3o n THR 59 N -4.30 0.00 -3.69 1.13 -2.24 -1.00 -4.98 114.28 99.21 2w3o n THR 59 Ca 0.02 -0.16 -0.24 0.00 -2.27 0.00 0.00 64.05 61.40 2w3o n THR 59 Cb 0.23 1.12 0.05 0.00 -2.10 0.00 0.00 70.33 69.63 2w3o n THR 59 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 2w3o n ARG 60 N -0.60 -6.13 -4.31 -0.78 1.74 0.06 -4.98 116.66 101.66 2w3o n ARG 60 Ca 0.07 0.71 -0.18 0.00 -0.77 0.00 0.00 57.85 57.68 2w3o n ARG 60 Cb 0.41 -5.56 -0.10 0.00 -1.02 0.00 0.00 32.46 26.19 2w3o n ARG 60 CO 0.00 0.00 0.00 0.95 -1.52 0.00 0.00 177.63 177.06 2w3o s THR 61 N -3.43 1.61 -0.09 0.55 -4.23 -0.96 -3.58 115.64 105.51 2w3o s THR 61 Ca 0.33 -2.08 0.00 0.00 -1.18 0.00 0.00 61.69 58.76 2w3o s THR 61 Cb -0.16 -1.92 0.02 0.00 1.34 0.00 0.00 72.50 71.79 2w3o s THR 61 CO 0.78 -0.56 -0.08 -0.69 -0.54 0.00 0.00 174.62 173.54 2w3o s VAL 62 N -2.78 0.92 -0.02 2.29 1.01 -0.42 0.55 120.40 121.94 2w3o s VAL 62 Ca 0.19 -0.27 -0.25 0.00 0.00 0.00 0.00 61.98 61.65 2w3o s VAL 62 Cb -0.01 -0.92 -0.04 0.00 0.00 0.00 0.00 36.38 35.40 2w3o s VAL 62 CO 0.05 0.33 0.77 0.00 0.00 0.00 0.00 175.10 176.25 2w3o s ALA 63 N 1.34 3.32 -0.14 5.51 0.00 -0.62 -0.93 121.76 130.23 2w3o s ALA 63 Ca -0.03 0.25 0.01 0.00 0.00 0.00 0.00 51.96 52.19 2w3o s ALA 63 Cb -0.14 -3.03 0.02 0.00 0.00 0.00 0.00 23.12 19.98 2w3o s ALA 63 CO -0.03 -0.06 -0.16 0.08 0.00 0.00 0.00 175.76 175.58 2w3o s VAL 64 N 0.52 1.69 -0.16 0.00 1.01 -0.39 -1.35 120.40 121.73 2w3o s VAL 64 Ca 0.40 -0.73 -0.02 0.00 0.00 0.00 0.00 61.98 61.63 2w3o s VAL 64 Cb -0.19 -1.55 -0.02 0.00 0.00 0.00 0.00 36.38 34.62 2w3o s VAL 64 CO 0.21 0.48 -0.07 -0.75 0.00 0.00 0.00 175.10 174.97 2w3o s LYS 65 N 1.23 3.52 -0.12 2.72 2.20 -0.19 -0.38 119.74 128.72 2w3o s LYS 65 Ca 0.00 -0.59 -0.29 0.00 -0.36 0.00 0.00 55.97 54.72 2w3o s LYS 65 Cb -0.14 -2.83 -0.01 0.00 -1.51 0.00 0.00 37.83 33.34 2w3o s LYS 65 CO -0.07 0.16 1.02 -1.14 -0.36 0.00 0.00 175.35 174.95 2w3o s GLN 66 N 0.55 4.40 -0.08 4.03 0.74 -0.60 -0.50 119.66 128.20 2w3o s GLN 66 Ca -0.05 1.40 0.11 0.00 0.05 0.00 0.00 55.36 56.87 2w3o s GLN 66 Cb -0.15 -3.55 -0.16 0.00 1.10 0.00 0.00 33.01 30.25 2w3o s GLN 66 CO 0.03 -0.36 0.12 1.28 -0.55 0.00 0.00 175.29 175.81 2w3o n LEU 67 N 5.17 0.00 -4.76 3.68 4.77 0.35 -0.41 117.00 125.80 2w3o n LEU 67 Ca 0.09 0.00 -0.30 0.00 -0.03 0.00 0.00 56.01 55.77 2w3o n LEU 67 Cb 0.48 0.19 0.10 0.00 -2.33 0.00 0.00 43.42 41.86 2w3o n LEU 67 CO 0.52 0.19 0.69 -0.83 -1.33 0.00 0.00 177.39 176.63 2w3o s GLY 68 N -4.07 1.65 0.09 -0.72 0.00 -0.28 -4.83 107.32 99.15 2w3o s GLY 68 Ca -0.05 0.05 -0.16 0.00 0.00 0.00 0.00 44.72 44.56 2w3o s GLY 68 CO 0.48 0.45 1.37 -0.24 0.00 0.00 0.00 173.10 175.17 2w3o h VAL 69 N -1.21 1.31 -3.48 1.40 3.04 -1.91 -3.39 116.25 112.02 2w3o h VAL 69 Ca -0.46 -1.55 -0.49 0.00 -1.01 0.00 0.00 66.70 63.18 2w3o h VAL 69 Cb 1.25 1.74 0.02 0.00 -2.01 0.00 0.00 31.29 32.29 2w3o h VAL 69 CO 0.55 0.49 0.05 0.20 -1.01 0.00 0.00 177.57 177.84 2w3o s ASN 70 N -6.59 6.35 0.05 3.17 0.01 -1.26 -4.69 114.94 111.97 2w3o s ASN 70 Ca -0.12 0.90 -0.30 0.00 -0.71 0.00 0.00 52.86 52.63 2w3o s ASN 70 Cb 0.08 -2.23 -0.04 0.00 0.41 0.00 0.00 41.25 39.47 2w3o s ASN 70 CO 0.83 -0.46 0.98 -2.16 -1.51 0.00 0.00 177.10 174.78 2w3o s PRO 71 N -4.36 4.61 0.23 -0.60 0.04 -1.26 -4.86 135.00 128.80 2w3o s PRO 71 Ca 0.47 1.45 -0.10 0.00 0.04 0.00 0.00 61.00 62.86 2w3o s PRO 71 Cb -0.10 -3.42 -0.07 0.00 0.04 0.00 0.00 34.50 30.94 2w3o s PRO 71 CO 0.39 0.05 0.56 -1.12 0.04 0.00 0.00 177.00 176.92 2w3o s SER 72 N 0.59 6.65 -0.21 6.66 0.01 -1.26 -1.38 113.70 124.76 2w3o s SER 72 Ca 0.50 0.96 -0.04 0.00 1.31 0.00 0.00 55.95 58.68 2w3o s SER 72 Cb -0.22 -2.24 -0.01 0.00 0.21 0.00 0.00 66.02 63.75 2w3o s SER 72 CO 0.29 -0.07 -0.03 -0.89 0.41 0.00 0.00 173.24 172.96 2w3o s THR 73 N -1.80 3.57 -0.33 1.44 2.01 -0.62 -0.24 115.64 119.68 2w3o s THR 73 Ca 0.47 -0.43 -0.06 0.00 0.31 0.00 0.00 61.69 61.98 2w3o s THR 73 Cb -0.11 -2.62 0.04 0.00 0.01 0.00 0.00 72.50 69.81 2w3o s THR 73 CO 0.21 0.42 0.08 0.28 -0.69 0.00 0.00 174.62 174.92 2w3o s THR 74 N 1.32 3.68 0.00 -0.82 -1.32 0.98 -0.22 115.64 119.26 2w3o s THR 74 Ca 0.04 -1.10 0.00 0.00 -1.21 0.00 0.00 61.69 59.42 2w3o s THR 74 Cb -0.14 -3.06 0.00 0.00 -1.51 0.00 0.00 72.50 67.79 2w3o s THR 74 CO -0.01 -0.12 0.00 0.61 -2.21 0.00 0.00 174.62 172.89 2w3o n GLY 75 N 4.79 4.11 0.18 6.08 0.00 -0.05 -1.64 105.19 118.65 2w3o n GLY 75 Ca -0.13 0.18 0.13 0.00 0.00 0.00 0.00 46.02 46.20 2w3o n GLY 75 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2w3o n THR 76 N 0.00 0.00 -3.84 2.61 -2.24 -1.26 -4.89 114.28 104.67 2w3o n THR 76 Ca 0.00 -0.09 -0.36 0.00 -2.27 0.00 0.00 64.05 61.33 2w3o n THR 76 Cb 0.00 0.26 -0.12 0.00 -2.10 0.00 0.00 70.33 68.36 2w3o n THR 76 CO 0.00 0.00 0.00 -1.58 -0.57 0.00 0.00 175.07 172.92 2w3o s GLN 77 N -2.59 3.69 0.05 -0.78 0.74 -0.65 -5.08 119.66 115.04 2w3o s GLN 77 Ca 0.23 -0.47 -0.26 0.00 0.05 0.00 0.00 55.36 54.91 2w3o s GLN 77 Cb 0.19 -3.28 -0.05 0.00 1.10 0.00 0.00 33.01 30.97 2w3o s GLN 77 CO 0.54 -0.10 0.80 -2.00 -0.55 0.00 0.00 175.29 173.98 2w3o s GLU 78 N 1.37 4.53 0.56 1.67 2.12 -1.26 -0.01 118.70 127.67 2w3o s GLU 78 Ca 0.05 1.13 0.09 0.00 0.36 0.00 0.00 54.97 56.60 2w3o s GLU 78 Cb -0.15 -3.38 0.08 0.00 0.26 0.00 0.00 34.13 30.94 2w3o s GLU 78 CO 0.03 0.24 0.77 -0.51 -0.54 0.00 0.00 175.26 175.25 2w3o s LEU 79 N 0.06 3.20 0.18 2.70 1.43 0.66 -4.97 118.68 121.94 2w3o s LEU 79 Ca 0.40 -0.73 -0.01 0.00 -1.03 0.00 0.00 54.13 52.76 2w3o s LEU 79 Cb -0.21 -1.85 -0.04 0.00 0.03 0.00 0.00 46.19 44.12 2w3o s LEU 79 CO 0.24 -1.27 0.12 -0.54 0.23 0.00 0.00 176.35 175.13 2w3o s LYS 80 N -4.64 1.14 0.26 1.70 1.02 -1.26 -4.40 119.74 113.55 2w3o s LYS 80 Ca 0.61 -1.57 -0.31 0.00 0.02 0.00 0.00 55.97 54.72 2w3o s LYS 80 Cb -0.06 0.27 -0.13 0.00 -0.52 0.00 0.00 37.83 37.38 2w3o s LYS 80 CO 0.38 -0.36 1.39 -2.30 -0.92 0.00 0.00 175.35 173.54 2w3o n PRO 81 N -0.23 2.05 0.00 -1.68 -0.02 -1.26 -1.62 135.00 132.24 2w3o n PRO 81 Ca -0.00 0.73 0.00 0.00 -2.02 0.00 0.00 63.50 62.21 2w3o n PRO 81 Cb 0.65 -2.37 0.00 0.00 -0.02 0.00 0.00 33.50 31.76 2w3o n PRO 81 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2w3o n GLY 82 N 1.93 2.61 3.87 -1.23 0.00 0.45 -5.01 105.19 107.81 2w3o n GLY 82 Ca 0.10 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.82 2w3o n GLY 82 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2w3o s LEU 83 N 0.00 3.44 -0.07 0.99 1.43 -0.64 -4.77 118.68 119.07 2w3o s LEU 83 Ca 0.00 1.37 0.05 0.00 -1.03 0.00 0.00 54.13 54.52 2w3o s LEU 83 Cb 0.00 -4.36 -0.00 0.00 0.03 0.00 0.00 46.19 41.85 2w3o s LEU 83 CO 0.00 -0.71 -0.22 -1.61 0.23 0.00 0.00 176.35 174.04 2w3o s GLU 84 N -4.70 2.45 0.00 1.70 2.02 -1.26 -1.56 118.70 117.35 2w3o s GLU 84 Ca 0.55 -0.80 0.00 0.00 0.02 0.00 0.00 54.97 54.73 2w3o s GLU 84 Cb -0.11 -2.01 0.00 0.00 0.10 0.00 0.00 34.13 32.11 2w3o s GLU 84 CO 0.45 0.28 0.00 0.41 0.02 0.00 0.00 175.26 176.42 2w3o n GLY 85 N 3.19 4.34 3.39 -1.39 0.00 0.49 -5.00 105.19 110.20 2w3o n GLY 85 Ca -0.18 -1.98 -0.10 0.00 0.00 0.00 0.00 46.02 43.76 2w3o n GLY 85 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2w3o s SER 86 N -0.85 -0.10 -0.02 1.61 1.04 -1.26 -1.26 113.70 112.87 2w3o s SER 86 Ca 0.00 -0.63 0.03 0.00 0.48 0.00 0.00 55.95 55.83 2w3o s SER 86 Cb 0.00 0.48 -0.00 0.00 0.10 0.00 0.00 66.02 66.60 2w3o s SER 86 CO 0.00 -0.93 -0.10 -0.76 0.98 0.00 0.00 173.24 172.44 2w3o s LEU 87 N -2.90 1.87 0.44 2.42 1.43 -0.11 -4.43 118.68 117.40 2w3o s LEU 87 Ca 0.11 -0.19 0.08 0.00 -1.03 0.00 0.00 54.13 53.09 2w3o s LEU 87 Cb 0.02 -0.56 -0.01 0.00 0.03 0.00 0.00 46.19 45.67 2w3o s LEU 87 CO -0.04 0.09 0.40 -0.83 0.23 0.00 0.00 176.35 176.20 2w3o s GLY 88 N 0.04 2.15 0.29 -3.19 0.00 -1.26 -1.30 107.32 104.05 2w3o s GLY 88 Ca -0.01 -1.83 -0.30 0.00 0.00 0.00 0.00 44.72 42.58 2w3o s GLY 88 CO 0.00 -1.72 1.57 -0.62 0.00 0.00 0.00 173.10 172.33 2w3o n VAL 89 N -1.61 1.05 -0.05 1.40 0.31 -1.24 -1.55 118.33 116.64 2w3o n VAL 89 Ca 0.04 -0.26 0.00 0.00 -0.01 0.00 0.00 64.34 64.10 2w3o n VAL 89 Cb 0.62 -1.91 0.00 0.00 -0.91 0.00 0.00 33.84 31.64 2w3o n VAL 89 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 2w3o n GLY 90 N 2.11 1.64 3.84 2.92 0.00 0.17 -5.01 105.19 110.87 2w3o n GLY 90 Ca 0.09 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.78 2w3o n GLY 90 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2w3o s ASP 91 N -3.13 6.79 -0.13 1.61 1.01 -0.59 -4.80 116.67 117.42 2w3o s ASP 91 Ca 0.00 1.38 -0.01 0.00 0.71 0.00 0.00 52.55 54.63 2w3o s ASP 91 Cb 0.00 -2.41 -0.02 0.00 1.01 0.00 0.00 42.92 41.50 2w3o s ASP 91 CO 0.00 -0.27 -0.10 -0.89 0.21 0.00 0.00 175.17 174.11 2w3o s THR 92 N -2.09 3.32 -0.23 -1.27 2.01 -1.26 -0.45 115.64 115.68 2w3o s THR 92 Ca 0.56 -0.57 -0.15 0.00 0.31 0.00 0.00 61.69 61.84 2w3o s THR 92 Cb -0.10 -2.41 -0.04 0.00 0.01 0.00 0.00 72.50 69.97 2w3o s THR 92 CO 0.18 0.53 0.35 -0.22 -0.69 0.00 0.00 174.62 174.76 2w3o s LEU 93 N 0.20 4.11 -0.40 4.42 2.96 0.69 -0.87 118.68 129.78 2w3o s LEU 93 Ca -0.06 0.37 -0.17 0.00 -0.22 0.00 0.00 54.13 54.04 2w3o s LEU 93 Cb -0.15 -2.41 0.01 0.00 0.50 0.00 0.00 46.19 44.14 2w3o s LEU 93 CO 0.04 -0.09 0.45 -0.31 -1.32 0.00 0.00 176.35 175.12 2w3o s TYR 94 N 1.53 3.17 0.30 5.38 1.51 0.70 -0.52 117.35 129.42 2w3o s TYR 94 Ca 0.16 -0.25 0.04 0.00 -1.01 0.00 0.00 57.07 56.01 2w3o s TYR 94 Cb -0.15 -2.90 0.68 0.00 -0.11 0.00 0.00 41.96 39.49 2w3o s TYR 94 CO 0.08 -0.66 1.79 -0.07 -1.11 0.00 0.00 175.55 175.58 2w3o h LEU 95 N 9.06 0.82 -7.00 -1.29 3.38 -0.63 -1.64 115.31 118.01 2w3o h LEU 95 Ca -0.27 0.08 0.00 0.00 0.09 0.00 0.00 57.88 57.79 2w3o h LEU 95 Cb 1.12 -0.07 -0.23 0.00 0.09 0.00 0.00 40.66 41.57 2w3o h LEU 95 CO 0.78 0.34 0.28 0.54 0.09 0.00 0.00 178.44 180.47 2w3o s VAL 96 N -5.89 0.00 -1.34 1.22 0.11 -1.12 -4.11 120.40 109.27 2w3o s VAL 96 Ca -0.11 0.00 -0.08 0.00 -2.93 0.00 0.00 61.98 58.86 2w3o s VAL 96 Cb 0.24 -1.00 0.05 0.00 -1.53 0.00 0.00 36.38 34.14 2w3o s VAL 96 CO 0.80 0.00 0.50 0.59 -3.33 0.00 0.00 175.10 173.67 2w3o n ASN 97 N 2.21 -4.31 -1.01 3.54 3.02 -0.48 -0.61 115.26 117.62 2w3o n ASN 97 Ca -0.14 -0.34 -0.12 0.00 -0.03 0.00 0.00 54.58 53.95 2w3o n ASN 97 Cb 0.56 -3.54 -0.05 0.00 -0.61 0.00 0.00 39.78 36.14 2w3o n ASN 97 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2w3o n GLY 98 N -1.25 1.15 3.47 7.41 0.00 -1.26 -5.00 105.19 109.71 2w3o n GLY 98 Ca -0.04 -0.44 -0.23 0.00 0.00 0.00 0.00 46.02 45.30 2w3o n GLY 98 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2w3o s GLU 99 N -3.24 1.64 -0.55 1.61 2.02 0.22 -4.94 118.70 115.46 2w3o s GLU 99 Ca 0.00 -1.83 -0.01 0.00 0.02 0.00 0.00 54.97 53.15 2w3o s GLU 99 Cb 0.00 -1.37 0.00 0.00 0.10 0.00 0.00 34.13 32.86 2w3o s GLU 99 CO 0.00 0.09 0.53 0.72 0.02 0.00 0.00 175.26 176.62 2w3o n HIS 100 N -0.65 -2.30 -2.45 1.61 8.25 -1.26 -1.96 115.22 116.45 2w3o n HIS 100 Ca -0.05 0.88 -0.40 0.00 -0.26 0.00 0.00 57.72 57.89 2w3o n HIS 100 Cb 0.63 -3.49 -0.04 0.00 1.12 0.00 0.00 29.99 28.21 2w3o n HIS 100 CO 0.00 0.00 0.00 -1.25 0.64 0.00 0.00 176.34 175.73 2w3o s PRO 101 N -2.95 4.58 -0.12 -0.41 0.04 -1.26 -1.61 135.00 133.26 2w3o s PRO 101 Ca 0.01 1.81 -0.01 0.00 0.04 0.00 0.00 61.00 62.85 2w3o s PRO 101 Cb -0.00 -3.13 0.04 0.00 0.04 0.00 0.00 34.50 31.45 2w3o s PRO 101 CO 0.57 0.15 -0.02 -0.51 0.04 0.00 0.00 177.00 177.23 2w3o s LEU 102 N -1.57 1.08 -0.18 -3.56 1.43 0.32 -4.40 118.68 111.80 2w3o s LEU 102 Ca 0.46 -0.40 -0.09 0.00 -1.03 0.00 0.00 54.13 53.07 2w3o s LEU 102 Cb -0.32 -0.68 -0.05 0.00 0.03 0.00 0.00 46.19 45.18 2w3o s LEU 102 CO 0.41 -0.19 0.11 -0.89 0.23 0.00 0.00 176.35 176.02 2w3o s THR 103 N 1.81 5.22 0.04 5.49 2.01 -0.19 -0.23 115.64 129.79 2w3o s THR 103 Ca 0.03 0.12 -0.30 0.00 0.31 0.00 0.00 61.69 61.84 2w3o s THR 103 Cb -0.14 -3.35 -0.05 0.00 0.01 0.00 0.00 72.50 68.97 2w3o s THR 103 CO -0.07 0.48 1.15 -0.22 -0.69 0.00 0.00 174.62 175.27 2w3o s LEU 104 N 0.10 4.36 0.14 4.42 2.96 0.41 0.07 118.68 131.14 2w3o s LEU 104 Ca 0.08 1.92 0.05 0.00 -0.22 0.00 0.00 54.13 55.96 2w3o s LEU 104 Cb -0.12 -3.57 -0.04 0.00 0.50 0.00 0.00 46.19 42.96 2w3o s LEU 104 CO -0.00 -0.43 -0.12 -0.13 -1.32 0.00 0.00 176.35 174.35 2w3o s ARG 105 N 1.15 1.05 -0.15 1.98 1.81 0.49 0.45 118.95 125.73 2w3o s ARG 105 Ca 0.57 -1.37 0.01 0.00 -1.72 0.00 0.00 55.73 53.22 2w3o s ARG 105 Cb -0.27 -0.74 0.02 0.00 -0.45 0.00 0.00 34.95 33.51 2w3o s ARG 105 CO 0.28 0.11 -0.16 -0.46 -0.68 0.00 0.00 175.30 174.40 2w3o s TRP 106 N -2.86 2.25 -0.19 -0.53 -0.11 -1.26 -1.10 118.94 115.15 2w3o s TRP 106 Ca 0.14 -1.24 -0.06 0.00 1.22 0.00 0.00 56.10 56.16 2w3o s TRP 106 Cb -0.00 -1.63 -0.03 0.00 -1.50 0.00 0.00 33.47 30.30 2w3o s TRP 106 CO 0.02 -0.65 0.03 -2.00 -4.62 0.00 0.00 176.95 169.72 2w3o s GLU 107 N 1.33 3.80 0.00 5.86 2.56 0.26 -4.95 118.70 127.56 2w3o s GLU 107 Ca 0.02 -0.43 0.07 0.00 0.00 0.00 0.00 54.97 54.63 2w3o s GLU 107 Cb -0.13 -3.13 0.42 0.00 2.00 0.00 0.00 34.13 33.28 2w3o s GLU 107 CO -0.09 0.16 0.88 -0.85 -0.56 0.00 0.00 175.26 174.80