#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ukx s SER 2 N 0.00 5.94 0.13 1.61 0.01 -1.26 -4.85 113.70 115.28 1ukx s SER 2 Ca 0.00 -0.82 -0.17 0.00 1.31 0.00 0.00 55.95 56.27 1ukx s SER 2 Cb 0.00 -2.56 -0.02 0.00 0.21 0.00 0.00 66.02 63.65 1ukx s SER 2 CO 0.00 -1.99 1.72 -1.28 0.41 0.00 0.00 173.24 172.10 1ukx h SER 3 N 10.86 0.45 -0.19 2.44 0.87 -2.01 -3.43 113.55 122.54 1ukx h SER 3 Ca 0.02 -0.11 0.15 0.00 -1.23 0.00 0.00 61.79 60.62 1ukx h SER 3 Cb 1.04 -0.12 -0.18 0.00 -0.44 0.00 0.00 62.40 62.70 1ukx h SER 3 CO 1.32 0.43 -0.08 -0.83 -0.53 0.00 0.00 176.83 177.14 1ukx s GLY 4 N -2.74 -1.45 0.73 5.77 0.00 -1.26 -5.19 107.32 103.18 1ukx s GLY 4 Ca -0.13 1.46 0.01 0.00 0.00 0.00 0.00 44.72 46.06 1ukx s GLY 4 CO 0.73 4.30 1.00 -0.45 0.00 0.00 0.00 173.10 178.68 1ukx s SER 5 N 2.13 4.28 0.32 1.64 0.15 -1.26 -5.07 113.70 115.89 1ukx s SER 5 Ca 0.17 -0.56 -0.29 0.00 0.70 0.00 0.00 55.95 55.97 1ukx s SER 5 Cb 0.03 0.27 -0.11 0.00 -1.71 0.00 0.00 66.02 64.50 1ukx s SER 5 CO -0.16 -1.93 1.42 -0.55 1.20 0.00 0.00 173.24 173.23 1ukx s SER 6 N -4.80 6.57 0.00 5.45 0.15 -1.26 -4.99 113.70 114.82 1ukx s SER 6 Ca 0.67 2.82 0.00 0.00 0.70 0.00 0.00 55.95 60.15 1ukx s SER 6 Cb -0.04 -2.65 0.00 0.00 -1.71 0.00 0.00 66.02 61.62 1ukx s SER 6 CO 0.45 -0.72 0.33 0.61 1.20 0.00 0.00 173.24 175.11 1ukx n GLY 7 N 1.17 -0.90 3.77 9.45 0.00 -1.26 -4.56 105.19 112.86 1ukx n GLY 7 Ca 0.03 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.71 1ukx n GLY 7 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 1ukx s MET 8 N -1.28 2.84 -0.80 1.61 -2.45 -1.26 -4.29 119.30 113.67 1ukx s MET 8 Ca 0.00 1.47 -0.01 0.00 -1.25 0.00 0.00 55.69 55.90 1ukx s MET 8 Cb 0.00 -1.95 -0.00 0.00 1.25 0.00 0.00 34.83 34.13 1ukx s MET 8 CO 0.00 -1.23 0.66 0.39 1.05 0.00 0.00 175.02 175.89 1ukx n GLU 9 N -2.24 -1.42 0.00 4.11 1.02 -1.26 -4.92 120.64 115.93 1ukx n GLU 9 Ca 0.11 1.12 0.00 0.00 -0.02 0.00 0.00 57.16 58.36 1ukx n GLU 9 Cb 0.52 -4.12 0.00 0.00 -0.02 0.00 0.00 31.44 27.81 1ukx n GLU 9 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 1ukx n SER 10 N -2.20 0.00 -0.64 1.62 2.88 -0.70 -4.82 113.62 109.75 1ukx n SER 10 Ca -0.15 0.00 -0.06 0.00 -1.33 0.00 0.00 58.87 57.33 1ukx n SER 10 Cb 0.59 0.06 -0.03 0.00 -0.75 0.00 0.00 64.21 64.09 1ukx n SER 10 CO 0.00 0.00 0.00 -1.22 -1.23 0.00 0.00 175.04 172.59 1ukx n TYR 11 N -2.01 -0.17 0.31 0.66 4.02 -1.24 -4.57 117.16 114.15 1ukx n TYR 11 Ca 0.00 0.00 0.17 0.00 -0.01 0.00 0.00 57.90 58.06 1ukx n TYR 11 Cb 0.00 -1.96 0.99 0.00 -0.02 0.00 0.00 39.34 38.34 1ukx n TYR 11 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 176.86 176.51 1ukx h SER 12 N 0.00 0.00 -0.45 7.72 4.64 -1.89 -2.25 113.55 121.32 1ukx h SER 12 Ca -0.12 0.00 0.07 0.00 -0.47 0.00 0.00 61.79 61.26 1ukx h SER 12 Cb 0.73 0.00 -0.09 0.00 -0.31 0.00 0.00 62.40 62.73 1ukx h SER 12 CO 0.18 0.02 -0.49 1.56 -0.87 0.00 0.00 176.83 177.23 1ukx h GLN 13 N 0.00 -0.32 -0.51 4.77 1.08 -1.97 0.12 115.11 118.28 1ukx h GLN 13 Ca -0.00 0.02 -0.03 0.00 -1.45 0.00 0.00 58.65 57.20 1ukx h GLN 13 Cb 0.06 0.07 -0.02 0.00 -0.05 0.00 0.00 27.48 27.54 1ukx h GLN 13 CO 0.00 -0.21 0.22 0.00 -0.95 0.00 0.00 178.83 177.89 1ukx h ARG 14 N -0.33 0.76 0.63 1.46 -0.00 -1.77 0.16 114.38 115.29 1ukx h ARG 14 Ca 0.12 -0.13 -0.02 0.00 -0.50 0.00 0.00 59.98 59.45 1ukx h ARG 14 Cb 0.58 -0.13 -0.01 0.00 0.00 0.00 0.00 29.97 30.42 1ukx h ARG 14 CO -0.61 0.65 -0.42 1.96 0.00 0.00 0.00 179.97 181.55 1ukx h GLN 15 N 0.69 -0.97 -0.58 0.04 4.20 -1.40 -0.85 115.11 116.24 1ukx h GLN 15 Ca 0.17 0.07 -0.02 0.00 0.06 0.00 0.00 58.65 58.93 1ukx h GLN 15 Cb 0.17 0.22 -0.03 0.00 0.30 0.00 0.00 27.48 28.14 1ukx h GLN 15 CO -0.02 -0.65 0.29 0.22 -0.67 0.00 0.00 178.83 178.01 1ukx h ASP 16 N -1.00 0.75 -0.39 1.46 1.82 -0.76 0.91 116.42 119.20 1ukx h ASP 16 Ca -0.08 -0.12 0.08 0.00 -0.39 0.00 0.00 57.03 56.53 1ukx h ASP 16 Cb 0.82 -0.19 -0.09 0.00 0.68 0.00 0.00 39.33 40.55 1ukx h ASP 16 CO 0.06 0.65 -0.24 0.45 -1.61 0.00 0.00 179.24 178.55 1ukx h HIS 17 N 0.79 -0.64 0.01 0.28 3.86 -0.89 -1.22 115.15 117.34 1ukx h HIS 17 Ca 0.20 0.05 -0.24 0.00 -1.16 0.00 0.00 60.37 59.22 1ukx h HIS 17 Cb 0.09 0.34 -0.03 0.00 1.06 0.00 0.00 27.41 28.87 1ukx h HIS 17 CO -0.01 -0.32 -1.21 0.93 0.86 0.00 0.00 177.93 178.19 1ukx h GLU 18 N -0.18 0.03 -0.11 2.45 3.07 -0.40 -2.00 114.58 117.44 1ukx h GLU 18 Ca 0.19 -0.04 0.04 0.00 -0.50 0.00 0.00 59.36 59.05 1ukx h GLU 18 Cb 0.48 0.02 -0.06 0.00 -0.84 0.00 0.00 28.75 28.34 1ukx h GLU 18 CO -0.50 0.90 -0.36 -0.07 -1.40 0.00 0.00 179.01 177.57 1ukx h LEU 19 N 0.01 -1.13 -1.86 1.33 3.38 -0.74 0.32 115.31 116.61 1ukx h LEU 19 Ca -0.09 0.16 0.04 0.00 0.09 0.00 0.00 57.88 58.07 1ukx h LEU 19 Cb 1.85 0.47 -0.01 0.00 0.09 0.00 0.00 40.66 43.06 1ukx h LEU 19 CO 0.12 -0.39 0.18 1.56 0.09 0.00 0.00 178.44 180.00 1ukx h GLN 20 N -0.45 0.18 0.06 1.13 4.20 -1.04 -1.87 115.11 117.31 1ukx h GLN 20 Ca 0.08 -0.01 -0.24 0.00 0.06 0.00 0.00 58.65 58.55 1ukx h GLN 20 Cb 0.59 -0.04 0.02 0.00 0.30 0.00 0.00 27.48 28.35 1ukx h GLN 20 CO -0.36 0.12 -0.96 0.00 -0.67 0.00 0.00 178.83 176.96 1ukx h ALA 21 N 1.86 0.04 0.00 3.87 0.00 -0.76 -3.30 119.26 120.97 1ukx h ALA 21 Ca 0.11 -0.68 -0.02 0.00 0.00 0.00 0.00 54.91 54.32 1ukx h ALA 21 Cb 0.22 0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.08 1ukx h ALA 21 CO -0.02 0.55 -0.08 -0.07 0.00 0.00 0.00 179.25 179.63 1ukx h LEU 22 N 0.11 0.00 -0.98 0.00 3.38 0.39 -0.73 115.31 117.48 1ukx h LEU 22 Ca -0.14 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.76 1ukx h LEU 22 Cb 1.65 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 42.39 1ukx h LEU 22 CO 0.19 0.08 -0.37 -0.08 0.09 0.00 0.00 178.44 178.34 1ukx h GLU 23 N 0.00 0.00 0.02 1.13 4.81 -1.48 -0.14 114.58 118.93 1ukx h GLU 23 Ca -0.00 0.00 -0.23 0.00 -0.13 0.00 0.00 59.36 59.00 1ukx h GLU 23 Cb 0.19 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 29.55 1ukx h GLU 23 CO 0.01 0.37 -1.14 0.00 -0.73 0.00 0.00 179.01 177.52 1ukx h ALA 24 N 1.63 0.37 0.02 2.92 0.00 -1.25 -2.45 119.26 120.50 1ukx h ALA 24 Ca -0.00 -0.99 -0.00 0.00 0.00 0.00 0.00 54.91 53.92 1ukx h ALA 24 Cb 0.87 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.62 1ukx h ALA 24 CO 0.05 1.25 -0.01 0.82 0.00 0.00 0.00 179.25 181.36 1ukx h ILE 25 N 0.01 1.40 0.00 0.00 1.08 -1.22 -3.43 117.51 115.35 1ukx h ILE 25 Ca -0.07 -1.88 -0.37 0.00 -0.39 0.00 0.00 64.86 62.16 1ukx h ILE 25 Cb 1.84 2.56 -0.05 0.00 -3.07 0.00 0.00 36.82 38.10 1ukx h ILE 25 CO 0.13 0.44 -2.21 -1.22 -0.69 0.00 0.00 178.15 174.61 1ukx n TYR 26 N -4.70 0.00 0.00 1.37 4.01 -0.08 -5.00 117.16 112.76 1ukx n TYR 26 Ca -0.08 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.66 1ukx n TYR 26 Cb 0.36 -0.85 0.00 0.00 -0.31 0.00 0.00 39.34 38.54 1ukx n TYR 26 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1ukx n GLY 27 N 1.43 1.42 1.90 2.72 0.00 -0.92 -3.92 105.19 107.82 1ukx n GLY 27 Ca -0.45 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.57 1ukx n GLY 27 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1ukx n SER 28 N 0.05 -0.00 0.23 1.61 2.88 -1.26 -4.84 113.62 112.29 1ukx n SER 28 Ca 0.00 0.01 0.16 0.00 -1.33 0.00 0.00 58.87 57.70 1ukx n SER 28 Cb 0.00 0.00 0.69 0.00 -0.75 0.00 0.00 64.21 64.15 1ukx n SER 28 CO 0.00 0.00 0.00 0.44 -1.23 0.00 0.00 175.04 174.25 1ukx h ASP 29 N 0.00 0.00 -3.50 -3.46 3.32 -1.90 -3.38 116.42 107.50 1ukx h ASP 29 Ca 0.00 0.00 -0.61 0.00 0.02 0.00 0.00 57.03 56.44 1ukx h ASP 29 Cb 0.09 0.00 -0.11 0.00 0.22 0.00 0.00 39.33 39.53 1ukx h ASP 29 CO 0.00 0.00 0.31 0.12 -1.72 0.00 0.00 179.24 177.95 1ukx s PHE 30 N -3.61 3.18 -0.18 4.55 5.36 -1.26 -1.49 117.98 124.53 1ukx s PHE 30 Ca 0.01 0.64 -0.01 0.00 -0.96 0.00 0.00 56.93 56.61 1ukx s PHE 30 Cb 0.09 -3.20 -0.00 0.00 -0.34 0.00 0.00 43.02 39.57 1ukx s PHE 30 CO 0.45 -0.59 -0.12 -1.14 -1.46 0.00 0.00 175.22 172.35 1ukx s GLN 31 N 2.88 3.27 0.71 10.12 0.74 -0.55 -4.78 119.66 132.06 1ukx s GLN 31 Ca 0.30 -0.70 -0.15 0.00 0.05 0.00 0.00 55.36 54.86 1ukx s GLN 31 Cb -0.14 -2.75 0.03 0.00 1.10 0.00 0.00 33.01 31.25 1ukx s GLN 31 CO 0.14 -0.05 1.16 0.16 -0.55 0.00 0.00 175.29 176.15 1ukx s ASP 32 N 1.01 4.52 -0.06 6.67 -4.77 -1.26 -0.53 116.67 122.25 1ukx s ASP 32 Ca -0.01 2.18 0.09 0.00 -3.30 0.00 0.00 52.55 51.50 1ukx s ASP 32 Cb -0.15 -2.57 0.14 0.00 -1.09 0.00 0.00 42.92 39.25 1ukx s ASP 32 CO -0.02 -2.04 1.07 0.18 0.70 0.00 0.00 175.17 175.07 1ukx n LEU 33 N -2.70 1.07 -3.72 2.11 4.77 -0.57 -4.84 117.00 113.11 1ukx n LEU 33 Ca 0.12 -1.96 -0.30 0.00 -0.03 0.00 0.00 56.01 53.84 1ukx n LEU 33 Cb 0.51 -0.19 -0.14 0.00 -2.33 0.00 0.00 43.42 41.27 1ukx n LEU 33 CO 0.48 0.47 -0.30 0.00 -1.33 0.00 0.00 177.39 176.71 1ukx s ARG 34 N -1.28 0.92 0.87 3.23 1.70 -1.25 -4.78 118.95 118.36 1ukx s ARG 34 Ca 0.15 -1.44 -0.13 0.00 -0.47 0.00 0.00 55.73 53.83 1ukx s ARG 34 Cb 0.13 -2.10 0.13 0.00 -0.57 0.00 0.00 34.95 32.54 1ukx s ARG 34 CO 0.01 -1.06 1.24 -1.25 -1.08 0.00 0.00 175.30 173.15 1ukx s PRO 35 N 1.12 1.42 0.26 3.89 0.04 -1.26 -5.01 135.00 135.46 1ukx s PRO 35 Ca 0.13 -0.12 -0.30 0.00 0.04 0.00 0.00 61.00 60.76 1ukx s PRO 35 Cb -0.20 -1.91 -0.09 0.00 0.04 0.00 0.00 34.50 32.33 1ukx s PRO 35 CO -0.14 -1.93 1.05 0.34 0.04 0.00 0.00 177.00 176.36 1ukx s ASP 36 N -4.71 7.39 -0.31 6.66 2.15 -1.26 -5.05 116.67 121.54 1ukx s ASP 36 Ca 0.67 2.16 -0.02 0.00 0.43 0.00 0.00 52.55 55.79 1ukx s ASP 36 Cb -0.08 -2.62 0.12 0.00 -0.30 0.00 0.00 42.92 40.04 1ukx s ASP 36 CO 0.51 -0.05 0.20 0.00 -0.17 0.00 0.00 175.17 175.65 1ukx s ALA 37 N -1.12 0.43 -0.92 3.66 0.00 -1.26 -5.02 121.76 117.52 1ukx s ALA 37 Ca 0.44 -1.13 0.24 0.00 0.00 0.00 0.00 51.96 51.50 1ukx s ALA 37 Cb -0.30 -1.56 0.31 0.00 0.00 0.00 0.00 23.12 21.58 1ukx s ALA 37 CO 0.38 -1.81 1.27 0.54 0.00 0.00 0.00 175.76 176.15 1ukx n ARG 38 N 4.90 0.06 -2.63 0.00 1.74 -1.26 -4.39 116.66 115.08 1ukx n ARG 38 Ca 0.00 0.01 -0.01 0.00 -0.77 0.00 0.00 57.85 57.08 1ukx n ARG 38 Cb 0.42 -1.53 0.08 0.00 -1.02 0.00 0.00 32.46 30.41 1ukx n ARG 38 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1ukx n GLY 39 N 1.47 1.83 3.60 -0.13 0.00 -1.26 -5.00 105.19 105.70 1ukx n GLY 39 Ca 0.05 -0.58 -0.10 0.00 0.00 0.00 0.00 46.02 45.39 1ukx n GLY 39 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1ukx s ARG 40 N -1.62 1.65 0.20 1.61 0.52 -1.26 -5.15 118.95 114.90 1ukx s ARG 40 Ca 0.18 -1.32 -0.29 0.00 -0.52 0.00 0.00 55.73 53.78 1ukx s ARG 40 Cb 0.37 0.48 -0.17 0.00 0.52 0.00 0.00 34.95 36.16 1ukx s ARG 40 CO -0.09 -0.69 0.68 1.55 0.02 0.00 0.00 175.30 176.77 1ukx n VAL 41 N -0.42 1.79 -2.66 3.52 3.14 -1.26 -4.93 118.33 117.52 1ukx n VAL 41 Ca -0.02 -0.45 -0.43 0.00 -2.96 0.00 0.00 64.34 60.49 1ukx n VAL 41 Cb 0.62 -0.21 -0.02 0.00 -1.06 0.00 0.00 33.84 33.16 1ukx n VAL 41 CO 0.00 0.00 0.00 -0.60 -6.46 0.00 0.00 176.83 169.77 1ukx s ARG 42 N -0.99 4.37 0.43 1.45 6.06 -1.26 -4.96 118.95 124.05 1ukx s ARG 42 Ca 0.66 1.41 0.06 0.00 -2.50 0.00 0.00 55.73 55.35 1ukx s ARG 42 Cb -0.91 -3.57 0.01 0.00 0.06 0.00 0.00 34.95 30.53 1ukx s ARG 42 CO 0.57 -0.41 0.60 -1.21 -2.50 0.00 0.00 175.30 172.34 1ukx s GLU 43 N 2.36 2.85 0.64 5.12 2.02 -1.26 -5.10 118.70 125.33 1ukx s GLU 43 Ca 0.48 -1.04 -0.18 0.00 0.02 0.00 0.00 54.97 54.25 1ukx s GLU 43 Cb -0.18 -2.70 -0.01 0.00 0.10 0.00 0.00 34.13 31.34 1ukx s GLU 43 CO 0.15 -0.29 1.31 -1.25 0.02 0.00 0.00 175.26 175.20 1ukx s PRO 44 N -4.41 2.58 -1.13 0.39 0.04 -1.26 -4.93 135.00 126.27 1ukx s PRO 44 Ca 0.53 2.10 -0.21 0.00 0.04 0.00 0.00 61.00 63.45 1ukx s PRO 44 Cb -0.10 -1.87 0.03 0.00 0.04 0.00 0.00 34.50 32.60 1ukx s PRO 44 CO 0.34 -1.59 1.66 -1.25 0.04 0.00 0.00 177.00 176.20 1ukx s PRO 45 N -3.34 3.52 0.25 0.56 0.04 -1.03 -4.95 135.00 130.05 1ukx s PRO 45 Ca 0.82 -1.36 -0.22 0.00 0.04 0.00 0.00 61.00 60.28 1ukx s PRO 45 Cb -0.38 -5.38 -0.09 0.00 0.04 0.00 0.00 34.50 28.69 1ukx s PRO 45 CO 0.41 -2.53 0.80 -2.00 0.04 0.00 0.00 177.00 173.72 1ukx s GLU 46 N 5.07 4.38 0.21 4.56 2.12 -1.25 -4.42 118.70 129.38 1ukx s GLU 46 Ca 0.54 1.04 -0.01 0.00 0.36 0.00 0.00 54.97 56.90 1ukx s GLU 46 Cb 0.01 -2.88 -0.04 0.00 0.26 0.00 0.00 34.13 31.48 1ukx s GLU 46 CO -0.00 0.37 0.12 0.96 -0.54 0.00 0.00 175.26 176.17 1ukx s ILE 47 N -1.53 0.11 -0.02 -3.70 -5.25 -1.06 -1.51 121.20 108.25 1ukx s ILE 47 Ca 0.45 -2.00 0.03 0.00 -0.99 0.00 0.00 60.65 58.14 1ukx s ILE 47 Cb -0.18 -2.52 -0.00 0.00 2.95 0.00 0.00 42.46 42.71 1ukx s ILE 47 CO 0.22 -0.00 -0.11 0.21 -1.79 0.00 0.00 174.94 173.47 1ukx s ASN 48 N -3.19 1.37 -0.23 4.36 3.84 0.31 -3.38 114.94 118.02 1ukx s ASN 48 Ca 0.39 -0.21 -0.04 0.00 0.21 0.00 0.00 52.86 53.20 1ukx s ASN 48 Cb 0.07 -0.28 0.08 0.00 -0.55 0.00 0.00 41.25 40.57 1ukx s ASN 48 CO 0.12 0.11 0.10 -0.76 -2.79 0.00 0.00 177.10 173.88 1ukx s LEU 49 N -0.02 0.68 0.08 3.21 1.43 -0.37 -1.48 118.68 122.20 1ukx s LEU 49 Ca 0.00 -0.98 -0.31 0.00 -1.03 0.00 0.00 54.13 51.81 1ukx s LEU 49 Cb -0.07 -0.38 -0.06 0.00 0.03 0.00 0.00 46.19 45.71 1ukx s LEU 49 CO 0.00 -0.38 1.20 -0.69 0.23 0.00 0.00 176.35 176.71 1ukx s VAL 50 N 2.05 3.96 0.08 -1.59 1.01 -0.56 -1.63 120.40 123.72 1ukx s VAL 50 Ca 0.05 1.44 0.01 0.00 0.00 0.00 0.00 61.98 63.48 1ukx s VAL 50 Cb -0.16 -3.92 -0.04 0.00 0.00 0.00 0.00 36.38 32.26 1ukx s VAL 50 CO -0.21 0.13 -0.06 -0.76 0.00 0.00 0.00 175.10 174.20 1ukx s LEU 51 N 0.88 2.47 0.12 3.92 1.43 -0.32 -4.87 118.68 122.32 1ukx s LEU 51 Ca 0.58 -0.93 -0.00 0.00 -1.03 0.00 0.00 54.13 52.74 1ukx s LEU 51 Cb -0.30 -0.03 -0.04 0.00 0.03 0.00 0.00 46.19 45.84 1ukx s LEU 51 CO 0.30 -0.45 0.02 -0.31 0.23 0.00 0.00 176.35 176.15 1ukx s TYR 52 N -3.32 0.88 0.55 0.29 1.51 -1.26 -1.57 117.35 114.42 1ukx s TYR 52 Ca 0.07 -1.15 -0.20 0.00 -1.01 0.00 0.00 57.07 54.78 1ukx s TYR 52 Cb 0.03 -0.51 -0.05 0.00 -0.11 0.00 0.00 41.96 41.32 1ukx s TYR 52 CO -0.05 -0.42 1.19 -1.25 -1.11 0.00 0.00 175.55 173.91 1ukx s PRO 53 N -3.99 3.27 1.19 -1.71 0.04 -1.26 -4.47 135.00 128.08 1ukx s PRO 53 Ca 0.21 1.78 -0.14 0.00 0.04 0.00 0.00 61.00 62.88 1ukx s PRO 53 Cb 0.07 -2.08 0.26 0.00 0.04 0.00 0.00 34.50 32.80 1ukx s PRO 53 CO -0.00 -0.96 0.78 1.04 0.04 0.00 0.00 177.00 177.90 1ukx n GLN 54 N -1.23 -2.50 0.00 4.56 6.02 -1.23 -3.58 117.38 119.43 1ukx n GLN 54 Ca 0.11 -0.71 0.00 0.00 -0.01 0.00 0.00 57.00 56.40 1ukx n GLN 54 Cb 0.49 -2.04 0.00 0.00 1.02 0.00 0.00 30.24 29.71 1ukx n GLN 54 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1ukx n GLY 55 N 1.31 1.95 0.27 1.08 0.00 -1.26 -4.43 105.19 104.10 1ukx n GLY 55 Ca 0.02 -0.19 -0.06 0.00 0.00 0.00 0.00 46.02 45.79 1ukx n GLY 55 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1ukx h LEU 56 N 0.00 0.72 -3.52 0.99 3.38 -1.89 -3.48 115.31 111.51 1ukx h LEU 56 Ca 0.00 -0.22 -0.41 0.00 0.09 0.00 0.00 57.88 57.34 1ukx h LEU 56 Cb 0.00 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 40.56 1ukx h LEU 56 CO 0.00 0.88 -0.91 0.00 0.09 0.00 0.00 178.44 178.50 1ukx n ALA 57 N -2.49 -2.75 -0.33 1.53 0.00 -1.23 -3.61 120.51 111.63 1ukx n ALA 57 Ca 0.01 -0.24 0.00 0.00 0.00 0.00 0.00 53.44 53.21 1ukx n ALA 57 Cb 0.38 -0.97 0.00 0.00 0.00 0.00 0.00 19.45 18.86 1ukx n ALA 57 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1ukx n GLY 58 N -1.69 0.68 3.04 0.00 0.00 -1.26 -5.04 105.19 100.92 1ukx n GLY 58 Ca -0.26 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.47 1ukx n GLY 58 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1ukx s GLU 59 N -0.67 2.21 0.00 1.61 2.12 -1.24 -4.92 118.70 117.80 1ukx s GLU 59 Ca 0.00 -0.54 0.00 0.00 0.36 0.00 0.00 54.97 54.79 1ukx s GLU 59 Cb 0.00 -1.93 0.00 0.00 0.26 0.00 0.00 34.13 32.46 1ukx s GLU 59 CO 0.00 -0.12 0.00 0.39 -0.54 0.00 0.00 175.26 174.99 1ukx n GLU 60 N 4.40 0.00 -1.36 4.30 -0.58 -1.26 -4.84 120.64 121.30 1ukx n GLU 60 Ca -0.18 0.00 0.18 0.00 -0.42 0.00 0.00 57.16 56.74 1ukx n GLU 60 Cb 0.51 0.00 -0.05 0.00 -0.57 0.00 0.00 31.44 31.33 1ukx n GLU 60 CO 0.00 0.00 0.00 1.33 -0.48 0.00 0.00 177.13 177.98 1ukx n VAL 61 N 0.00 0.00 0.00 2.62 0.24 -1.26 -5.01 118.33 114.92 1ukx n VAL 61 Ca 0.00 0.03 0.00 0.00 -2.04 0.00 0.00 64.34 62.33 1ukx n VAL 61 Cb 0.00 -0.49 0.00 0.00 -1.47 0.00 0.00 33.84 31.88 1ukx n VAL 61 CO 0.00 0.00 0.00 -1.22 -2.14 0.00 0.00 176.83 173.47 1ukx n TYR 62 N -4.05 0.00 -2.44 6.34 4.02 -1.26 -5.02 117.16 114.75 1ukx n TYR 62 Ca 0.01 0.00 -0.37 0.00 -0.01 0.00 0.00 57.90 57.52 1ukx n TYR 62 Cb 0.62 0.00 -0.03 0.00 -0.02 0.00 0.00 39.34 39.91 1ukx n TYR 62 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 176.86 175.99 1ukx s VAL 63 N 0.00 3.49 0.07 -0.72 -7.23 -1.26 -3.30 120.40 111.45 1ukx s VAL 63 Ca 0.00 1.19 -0.15 0.00 -1.81 0.00 0.00 61.98 61.20 1ukx s VAL 63 Cb 0.00 -3.63 0.03 0.00 0.56 0.00 0.00 36.38 33.33 1ukx s VAL 63 CO 0.00 0.05 0.36 0.00 -0.31 0.00 0.00 175.10 175.19 1ukx s GLN 64 N -2.41 0.92 0.04 4.82 1.03 -1.26 -4.24 119.66 118.57 1ukx s GLN 64 Ca 0.58 -0.57 -0.12 0.00 0.04 0.00 0.00 55.36 55.29 1ukx s GLN 64 Cb -0.26 0.40 0.01 0.00 0.03 0.00 0.00 33.01 33.20 1ukx s GLN 64 CO 0.32 -0.32 0.26 0.54 -2.54 0.00 0.00 175.29 173.55 1ukx s VAL 65 N -3.03 0.09 -0.16 3.63 0.11 -0.61 -1.82 120.40 118.61 1ukx s VAL 65 Ca -0.02 -0.76 -0.08 0.00 -2.93 0.00 0.00 61.98 58.20 1ukx s VAL 65 Cb 0.01 -0.92 -0.04 0.00 -1.53 0.00 0.00 36.38 33.89 1ukx s VAL 65 CO -0.06 -0.42 0.12 -1.61 -3.33 0.00 0.00 175.10 169.80 1ukx s GLU 66 N -2.54 3.80 -0.11 1.54 2.02 -0.87 -1.17 118.70 121.37 1ukx s GLU 66 Ca -0.05 -0.21 -0.14 0.00 0.02 0.00 0.00 54.97 54.59 1ukx s GLU 66 Cb -0.01 -3.27 -0.05 0.00 0.10 0.00 0.00 34.13 30.90 1ukx s GLU 66 CO -0.03 0.51 0.33 -1.17 0.02 0.00 0.00 175.26 174.92 1ukx s LEU 67 N -0.26 4.32 -0.14 1.80 0.20 -0.64 -1.27 118.68 122.69 1ukx s LEU 67 Ca 0.11 0.67 -0.06 0.00 0.69 0.00 0.00 54.13 55.53 1ukx s LEU 67 Cb -0.12 -2.44 -0.04 0.00 -0.43 0.00 0.00 46.19 43.16 1ukx s LEU 67 CO 0.01 0.18 0.08 -0.60 -0.29 0.00 0.00 176.35 175.73 1ukx s ARG 68 N -0.07 3.56 -0.11 1.98 6.06 0.71 -1.24 118.95 129.85 1ukx s ARG 68 Ca 0.20 -0.27 -0.01 0.00 -2.50 0.00 0.00 55.73 53.15 1ukx s ARG 68 Cb -0.14 -3.13 0.03 0.00 0.06 0.00 0.00 34.95 31.77 1ukx s ARG 68 CO 0.07 0.57 -0.04 0.08 -2.50 0.00 0.00 175.30 173.48 1ukx s VAL 69 N -0.45 0.79 0.17 7.11 1.01 -1.22 -1.86 120.40 125.96 1ukx s VAL 69 Ca 0.10 -0.20 -0.05 0.00 0.00 0.00 0.00 61.98 61.84 1ukx s VAL 69 Cb -0.12 -0.90 -0.07 0.00 0.00 0.00 0.00 36.38 35.29 1ukx s VAL 69 CO 0.02 0.28 1.47 0.07 0.00 0.00 0.00 175.10 176.94 1ukx h LYS 70 N 8.23 0.62 -4.03 2.72 2.10 -1.80 -2.80 116.57 121.61 1ukx h LYS 70 Ca -0.25 -0.41 0.00 0.00 -2.00 0.00 0.00 60.65 57.99 1ukx h LYS 70 Cb 1.13 0.05 0.00 0.00 -0.90 0.00 0.00 32.23 32.51 1ukx h LYS 70 CO 0.35 1.02 -0.85 0.00 -2.00 0.00 0.00 179.45 177.98 1ukx s PRO 72 N -2.22 1.32 0.00 0.00 0.04 -1.26 -4.58 135.00 128.30 1ukx s PRO 72 Ca 0.00 0.78 0.16 0.00 0.04 0.00 0.00 61.00 61.98 1ukx s PRO 72 Cb 0.00 -1.82 0.96 0.00 0.04 0.00 0.00 34.50 33.68 1ukx s PRO 72 CO 0.00 -2.19 1.41 -0.35 0.04 0.00 0.00 177.00 175.91 1ukx n PRO 73 N -3.84 0.66 0.00 0.56 -0.04 -1.26 -2.02 135.00 129.06 1ukx n PRO 73 Ca 0.07 0.00 0.05 0.00 -0.04 0.00 0.00 63.50 63.58 1ukx n PRO 73 Cb 0.55 -1.38 -0.01 0.00 -0.04 0.00 0.00 33.50 32.63 1ukx n PRO 73 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 1ukx n THR 74 N -0.88 0.00 -1.76 0.52 -2.24 -1.26 -1.73 114.28 106.93 1ukx n THR 74 Ca 0.12 -0.37 -0.42 0.00 -2.27 0.00 0.00 64.05 61.12 1ukx n THR 74 Cb 0.06 1.11 -0.02 0.00 -2.10 0.00 0.00 70.33 69.38 1ukx n THR 74 CO 0.00 0.00 0.00 -0.47 -0.57 0.00 0.00 175.07 174.03 1ukx s TYR 75 N -1.51 2.73 -2.11 4.78 6.14 -0.86 -0.67 117.35 125.86 1ukx s TYR 75 Ca 0.08 0.74 0.18 0.00 0.64 0.00 0.00 57.07 58.72 1ukx s TYR 75 Cb 0.09 -4.09 0.51 0.00 0.42 0.00 0.00 41.96 38.88 1ukx s TYR 75 CO 0.29 -3.70 1.42 -0.35 0.64 0.00 0.00 175.55 173.86 1ukx n PRO 76 N 2.23 2.22 0.04 4.97 -0.04 -1.26 -4.73 135.00 138.43 1ukx n PRO 76 Ca 0.09 -1.89 0.17 0.00 -0.04 0.00 0.00 63.50 61.82 1ukx n PRO 76 Cb 0.37 -1.43 0.65 0.00 -0.04 0.00 0.00 33.50 33.05 1ukx n PRO 76 CO 0.00 0.00 0.00 0.22 -0.04 0.00 0.00 175.50 175.68 1ukx h ASP 77 N 3.23 0.06 -4.12 3.54 1.82 -1.23 -3.27 116.42 116.45 1ukx h ASP 77 Ca 0.00 0.00 -0.38 0.00 -0.39 0.00 0.00 57.03 56.26 1ukx h ASP 77 Cb 0.73 -0.01 -0.08 0.00 0.68 0.00 0.00 39.33 40.65 1ukx h ASP 77 CO 0.00 0.03 -0.29 0.55 -1.61 0.00 0.00 179.24 177.92 1ukx n VAL 78 N -4.43 0.00 -3.18 2.25 3.14 -1.23 -4.65 118.33 110.23 1ukx n VAL 78 Ca 0.07 -1.49 -0.38 0.00 -2.96 0.00 0.00 64.34 59.59 1ukx n VAL 78 Cb 0.47 0.42 -0.06 0.00 -1.06 0.00 0.00 33.84 33.61 1ukx n VAL 78 CO 0.00 0.00 0.00 0.68 -6.46 0.00 0.00 176.83 171.05 1ukx s VAL 79 N -2.32 4.64 0.64 1.55 -7.23 -1.26 -4.60 120.40 111.81 1ukx s VAL 79 Ca 0.07 1.29 -0.08 0.00 -1.81 0.00 0.00 61.98 61.45 1ukx s VAL 79 Cb 0.00 -3.92 0.02 0.00 0.56 0.00 0.00 36.38 33.04 1ukx s VAL 79 CO 0.05 0.44 0.98 -2.16 -0.31 0.00 0.00 175.10 174.09 1ukx s PRO 80 N -1.41 2.81 0.61 4.82 0.04 -1.26 -4.78 135.00 135.84 1ukx s PRO 80 Ca 0.34 0.12 -0.10 0.00 0.04 0.00 0.00 61.00 61.40 1ukx s PRO 80 Cb -0.19 -2.18 -0.03 0.00 0.04 0.00 0.00 34.50 32.14 1ukx s PRO 80 CO 0.21 -0.87 1.01 -1.21 0.04 0.00 0.00 177.00 176.18 1ukx s GLU 81 N -5.14 3.53 -0.04 4.56 0.41 -1.26 -4.99 118.70 115.77 1ukx s GLU 81 Ca 0.56 0.66 0.02 0.00 -0.41 0.00 0.00 54.97 55.80 1ukx s GLU 81 Cb -0.11 -2.11 0.01 0.00 -1.78 0.00 0.00 34.13 30.15 1ukx s GLU 81 CO 0.47 -0.57 -0.06 0.42 -0.49 0.00 0.00 175.26 175.03 1ukx s ILE 82 N -3.15 0.63 -0.12 -1.63 1.01 -1.26 -4.37 121.20 112.31 1ukx s ILE 82 Ca 0.54 -0.23 -0.02 0.00 0.00 0.00 0.00 60.65 60.95 1ukx s ILE 82 Cb -0.11 -0.61 0.04 0.00 0.01 0.00 0.00 42.46 41.79 1ukx s ILE 82 CO 0.53 0.23 0.02 -1.81 0.00 0.00 0.00 174.94 173.90 1ukx s ASP 83 N 0.57 2.11 0.04 3.58 1.01 -0.78 -5.00 116.67 118.21 1ukx s ASP 83 Ca -0.08 -0.38 -0.20 0.00 0.71 0.00 0.00 52.55 52.60 1ukx s ASP 83 Cb -0.12 -0.49 -0.06 0.00 1.01 0.00 0.00 42.92 43.26 1ukx s ASP 83 CO 0.01 -0.24 0.59 -0.76 0.21 0.00 0.00 175.17 174.97 1ukx s LEU 84 N 1.94 4.49 0.22 1.23 2.01 -1.26 -0.21 118.68 127.09 1ukx s LEU 84 Ca 0.03 1.23 -0.03 0.00 0.01 0.00 0.00 54.13 55.37 1ukx s LEU 84 Cb -0.14 -2.92 -0.03 0.00 0.01 0.00 0.00 46.19 43.11 1ukx s LEU 84 CO -0.06 0.20 0.22 -0.54 1.01 0.00 0.00 176.35 177.17 1ukx s LYS 85 N -0.74 1.30 0.00 1.70 -0.14 -0.39 -4.93 119.74 116.54 1ukx s LYS 85 Ca 0.30 -1.56 0.00 0.00 -1.36 0.00 0.00 55.97 53.35 1ukx s LYS 85 Cb -0.19 0.32 0.00 0.00 -1.68 0.00 0.00 37.83 36.28 1ukx s LYS 85 CO 0.18 -0.46 0.00 0.09 -0.76 0.00 0.00 175.35 174.41 1ukx n ASN 86 N -0.35 -3.53 -4.65 2.83 3.02 -1.26 -2.05 115.26 109.26 1ukx n ASN 86 Ca 0.01 0.00 -0.53 0.00 -0.03 0.00 0.00 54.58 54.03 1ukx n ASN 86 Cb 0.65 -2.49 -0.06 0.00 -0.61 0.00 0.00 39.78 37.26 1ukx n ASN 86 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1ukx n ALA 87 N 0.76 0.45 -1.00 5.41 0.00 -1.26 -4.86 120.51 120.01 1ukx n ALA 87 Ca 0.00 0.26 0.00 0.00 0.00 0.00 0.00 53.44 53.70 1ukx n ALA 87 Cb 0.29 -2.39 0.00 0.00 0.00 0.00 0.00 19.45 17.35 1ukx n ALA 87 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1ukx n LYS 88 N 6.41 0.00 0.17 0.00 5.02 -0.76 -2.37 118.16 126.64 1ukx n LYS 88 Ca 0.28 0.00 0.19 0.00 -2.02 0.00 0.00 58.31 56.75 1ukx n LYS 88 Cb 0.21 -0.25 0.79 0.00 -0.02 0.00 0.00 35.03 35.77 1ukx n LYS 88 CO 0.00 0.00 0.00 0.78 -0.52 0.00 0.00 177.40 177.66 1ukx h GLY 89 N 0.00 0.00 0.33 0.72 0.00 -1.79 -1.79 103.07 100.54 1ukx h GLY 89 Ca 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.33 1ukx h GLY 89 CO 0.00 0.00 -1.68 1.04 0.00 0.00 0.00 176.54 175.90 1ukx n LEU 90 N -3.56 0.28 0.00 3.11 4.77 -1.26 -4.94 117.00 115.40 1ukx n LEU 90 Ca 0.04 0.11 0.00 0.00 -0.03 0.00 0.00 56.01 56.13 1ukx n LEU 90 Cb 0.48 -0.02 0.00 0.00 -2.33 0.00 0.00 43.42 41.56 1ukx n LEU 90 CO 0.24 -0.06 0.00 -0.24 -1.33 0.00 0.00 177.39 176.01 1ukx n SER 91 N -2.40 0.00 -0.23 -1.43 2.88 -0.68 -0.87 113.62 110.90 1ukx n SER 91 Ca -0.03 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.51 1ukx n SER 91 Cb 0.57 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 64.03 1ukx n SER 91 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 1ukx n ASN 92 N 0.71 0.00 0.00 -3.46 4.05 -1.26 -4.36 115.26 110.94 1ukx n ASN 92 Ca 0.00 -1.27 0.00 0.00 0.45 0.00 0.00 54.58 53.76 1ukx n ASN 92 Cb 0.00 -0.05 0.00 0.00 1.23 0.00 0.00 39.78 40.96 1ukx n ASN 92 CO 0.00 0.00 0.00 1.21 -3.05 0.00 0.00 177.26 175.42 1ukx n GLU 93 N 0.00 0.00 0.00 1.20 0.00 -0.05 -4.47 120.64 117.33 1ukx n GLU 93 Ca 0.00 0.00 0.01 0.00 0.00 0.00 0.00 57.16 57.17 1ukx n GLU 93 Cb 0.55 0.00 0.05 0.00 0.00 0.00 0.00 31.44 32.04 1ukx n GLU 93 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.13 177.56 1ukx n SER 94 N 0.00 0.00 -0.28 4.31 7.64 -1.26 -1.96 113.62 122.07 1ukx n SER 94 Ca 0.00 -0.12 -0.05 0.00 1.01 0.00 0.00 58.87 59.71 1ukx n SER 94 Cb 0.00 0.00 0.07 0.00 -1.01 0.00 0.00 64.21 63.27 1ukx n SER 94 CO 0.00 0.00 0.00 0.58 -3.01 0.00 0.00 175.04 172.61 1ukx h VAL 95 N 0.00 1.21 -0.12 0.44 2.07 -1.81 -2.63 116.25 115.40 1ukx h VAL 95 Ca 0.00 -0.42 -0.02 0.00 0.82 0.00 0.00 66.70 67.08 1ukx h VAL 95 Cb 0.00 0.10 -0.01 0.00 -1.52 0.00 0.00 31.29 29.87 1ukx h VAL 95 CO 0.00 0.21 -0.03 0.78 0.02 0.00 0.00 177.57 178.54 1ukx h ASN 96 N 1.05 0.16 0.46 0.57 2.35 -1.63 0.13 115.58 118.67 1ukx h ASN 96 Ca 0.28 -0.02 -0.02 0.00 -0.55 0.00 0.00 56.30 55.99 1ukx h ASN 96 Cb -0.08 -0.04 0.00 0.00 0.05 0.00 0.00 38.32 38.25 1ukx h ASN 96 CO -0.06 0.23 -0.22 0.25 -1.65 0.00 0.00 177.43 175.98 1ukx h LEU 97 N 0.18 -0.53 -1.38 1.61 6.46 -1.69 -2.60 115.31 117.36 1ukx h LEU 97 Ca 0.04 -0.08 0.04 0.00 -0.12 0.00 0.00 57.88 57.76 1ukx h LEU 97 Cb 0.18 0.14 -0.04 0.00 -0.73 0.00 0.00 40.66 40.21 1ukx h LEU 97 CO 0.01 -0.13 0.45 0.25 -0.62 0.00 0.00 178.44 178.39 1ukx h LEU 98 N -1.00 0.69 0.20 2.25 5.85 -1.21 -1.05 115.31 121.05 1ukx h LEU 98 Ca -0.06 -0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.64 1ukx h LEU 98 Cb 0.58 -0.16 0.00 0.00 0.37 0.00 0.00 40.66 41.45 1ukx h LEU 98 CO 0.10 0.47 -0.10 0.50 -0.34 0.00 0.00 178.44 179.08 1ukx h LYS 99 N 0.80 -0.26 -0.93 1.25 3.64 -0.97 0.29 116.57 120.39 1ukx h LYS 99 Ca 0.28 0.02 0.10 0.00 -1.27 0.00 0.00 60.65 59.78 1ukx h LYS 99 Cb 0.10 0.06 -0.07 0.00 -0.41 0.00 0.00 32.23 31.91 1ukx h LYS 99 CO -0.08 -0.13 0.59 0.77 -2.27 0.00 0.00 179.45 178.33 1ukx h SER 100 N -0.32 0.84 -0.61 4.20 0.02 -1.02 0.14 113.55 116.81 1ukx h SER 100 Ca -0.03 0.03 -0.10 0.00 -0.84 0.00 0.00 61.79 60.85 1ukx h SER 100 Cb 0.24 -0.14 -0.02 0.00 0.14 0.00 0.00 62.40 62.62 1ukx h SER 100 CO 0.04 0.48 -0.01 0.45 -1.14 0.00 0.00 176.83 176.65 1ukx h HIS 101 N 0.92 1.18 -0.16 3.45 3.86 -0.46 -0.99 115.15 122.94 1ukx h HIS 101 Ca 0.44 -0.21 -0.20 0.00 -1.16 0.00 0.00 60.37 59.24 1ukx h HIS 101 Cb 0.44 -0.31 0.00 0.00 1.06 0.00 0.00 27.41 28.60 1ukx h HIS 101 CO -0.00 1.04 -0.70 -0.07 0.86 0.00 0.00 177.93 179.05 1ukx h LEU 102 N 0.98 0.78 -0.54 2.43 3.38 -0.32 0.31 115.31 122.33 1ukx h LEU 102 Ca 0.17 -0.49 0.04 0.00 0.09 0.00 0.00 57.88 57.70 1ukx h LEU 102 Cb 0.57 -0.23 -0.05 0.00 0.09 0.00 0.00 40.66 41.05 1ukx h LEU 102 CO 0.03 1.26 0.28 -0.33 0.09 0.00 0.00 178.44 179.77 1ukx h GLU 103 N 0.47 0.53 -0.11 1.13 5.08 -0.53 -0.67 114.58 120.48 1ukx h GLU 103 Ca -0.03 -0.03 -0.04 0.00 -1.00 0.00 0.00 59.36 58.26 1ukx h GLU 103 Cb 1.30 -0.12 -0.00 0.00 0.50 0.00 0.00 28.75 30.43 1ukx h GLU 103 CO 0.14 0.35 -0.10 0.93 -1.00 0.00 0.00 179.01 179.33 1ukx h GLU 104 N 0.55 0.26 -0.82 2.33 4.39 -1.11 -3.23 114.58 116.95 1ukx h GLU 104 Ca 0.24 -0.13 0.11 0.00 0.34 0.00 0.00 59.36 59.92 1ukx h GLU 104 Cb 0.13 0.00 -0.06 0.00 -0.10 0.00 0.00 28.75 28.72 1ukx h GLU 104 CO -0.15 0.66 0.53 1.25 -1.16 0.00 0.00 179.01 180.14 1ukx h LEU 105 N -0.14 0.64 -0.49 1.33 5.85 -0.64 -0.42 115.31 121.44 1ukx h LEU 105 Ca 0.02 0.02 0.09 0.00 0.84 0.00 0.00 57.88 58.85 1ukx h LEU 105 Cb 0.61 -0.11 -0.07 0.00 0.37 0.00 0.00 40.66 41.46 1ukx h LEU 105 CO 0.02 0.36 0.06 0.00 -0.34 0.00 0.00 178.44 178.55 1ukx h ALA 106 N 1.60 0.52 -0.90 1.25 0.00 -1.14 -0.78 119.26 119.81 1ukx h ALA 106 Ca 0.39 0.12 -0.02 0.00 0.00 0.00 0.00 54.91 55.40 1ukx h ALA 106 Cb 0.55 0.18 -0.04 0.00 0.00 0.00 0.00 17.79 18.48 1ukx h ALA 106 CO -0.16 -0.34 0.49 0.87 0.00 0.00 0.00 179.25 180.11 1ukx h LYS 107 N 0.18 1.26 0.00 0.00 6.56 -1.17 -1.58 116.57 121.83 1ukx h LYS 107 Ca 0.25 -0.15 0.00 0.00 -1.06 0.00 0.00 60.65 59.69 1ukx h LYS 107 Cb 0.35 -0.25 0.00 0.00 -0.57 0.00 0.00 32.23 31.77 1ukx h LYS 107 CO -0.36 0.92 0.00 1.63 -2.06 0.00 0.00 179.45 179.58 1ukx n LYS 108 N -4.33 0.35 -0.02 3.15 5.02 -0.48 -1.43 118.16 120.42 1ukx n LYS 108 Ca 0.10 0.05 0.02 0.00 -2.02 0.00 0.00 58.31 56.46 1ukx n LYS 108 Cb 0.10 -1.50 0.03 0.00 -0.02 0.00 0.00 35.03 33.64 1ukx n LYS 108 CO 0.00 0.00 0.00 1.04 -0.52 0.00 0.00 177.40 177.92 1ukx n GLN 109 N -1.28 0.50 -1.85 1.97 1.13 -0.42 -5.05 117.38 112.37 1ukx n GLN 109 Ca 0.12 -1.01 -0.43 0.00 -1.94 0.00 0.00 57.00 53.74 1ukx n GLN 109 Cb 0.19 -1.08 -0.03 0.00 0.11 0.00 0.00 30.24 29.43 1ukx n GLN 109 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1ukx n GLY 111 N 4.81 1.43 1.70 0.00 0.00 -1.23 -5.06 105.19 106.84 1ukx n GLY 111 Ca 0.21 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.13 1ukx n GLY 111 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1ukx n GLU 112 N 0.00 0.23 -2.31 1.61 0.28 -1.04 -4.85 120.64 114.55 1ukx n GLU 112 Ca 0.00 -1.75 -0.39 0.00 -0.16 0.00 0.00 57.16 54.86 1ukx n GLU 112 Cb 0.00 1.45 -0.02 0.00 1.43 0.00 0.00 31.44 34.30 1ukx n GLU 112 CO 0.00 0.00 0.00 1.33 -0.16 0.00 0.00 177.13 178.30 1ukx n VAL 113 N -0.33 3.25 0.31 3.84 0.24 -1.26 -4.81 118.33 119.57 1ukx n VAL 113 Ca 0.04 -3.33 0.12 0.00 -2.04 0.00 0.00 64.34 59.13 1ukx n VAL 113 Cb 0.32 -2.32 0.54 0.00 -1.47 0.00 0.00 33.84 30.91 1ukx n VAL 113 CO 0.00 0.00 0.00 1.15 -2.14 0.00 0.00 176.83 175.84 1ukx n MET 114 N 8.13 0.18 -0.22 7.34 0.00 -1.26 -3.13 117.12 128.16 1ukx n MET 114 Ca 0.48 0.51 0.10 0.00 0.00 0.00 0.00 57.70 58.79 1ukx n MET 114 Cb 0.45 -1.92 0.39 0.00 0.00 0.00 0.00 33.22 32.14 1ukx n MET 114 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 175.97 176.79 1ukx h ILE 115 N 0.00 0.90 0.00 3.17 2.04 -1.98 0.11 117.51 121.75 1ukx h ILE 115 Ca 0.00 -0.23 0.02 0.00 1.00 0.00 0.00 64.86 65.64 1ukx h ILE 115 Cb 0.23 0.17 -0.02 0.00 -0.74 0.00 0.00 36.82 36.46 1ukx h ILE 115 CO 0.00 0.12 -0.09 -0.26 0.00 0.00 0.00 178.15 177.92 1ukx h PHE 116 N 0.67 -0.22 -0.61 1.37 0.04 -1.97 -2.50 116.94 113.71 1ukx h PHE 116 Ca 0.38 0.01 -0.08 0.00 2.80 0.00 0.00 57.97 61.08 1ukx h PHE 116 Cb 0.56 0.10 -0.02 0.00 2.20 0.00 0.00 35.95 38.79 1ukx h PHE 116 CO -0.00 -0.14 0.05 1.49 -0.60 0.00 0.00 178.31 179.11 1ukx h GLU 117 N -0.16 1.02 0.25 1.51 4.22 -1.37 -1.70 114.58 118.36 1ukx h GLU 117 Ca 0.03 -0.29 0.01 0.00 0.08 0.00 0.00 59.36 59.19 1ukx h GLU 117 Cb 0.20 -0.11 -0.03 0.00 0.50 0.00 0.00 28.75 29.30 1ukx h GLU 117 CO -0.09 0.97 -0.34 -0.07 -2.18 0.00 0.00 179.01 177.30 1ukx h LEU 118 N 0.95 -0.95 0.02 1.64 3.38 -0.61 -0.21 115.31 119.53 1ukx h LEU 118 Ca 0.18 0.09 0.03 0.00 0.09 0.00 0.00 57.88 58.27 1ukx h LEU 118 Cb 0.48 0.34 -0.04 0.00 0.09 0.00 0.00 40.66 41.53 1ukx h LEU 118 CO 0.02 -0.46 -0.20 0.00 0.09 0.00 0.00 178.44 177.89 1ukx h ALA 119 N -0.11 -0.28 -0.91 1.53 0.00 -1.41 -2.86 119.26 115.23 1ukx h ALA 119 Ca -0.00 -0.00 0.16 0.00 0.00 0.00 0.00 54.91 55.06 1ukx h ALA 119 Cb 0.62 0.35 -0.07 0.00 0.00 0.00 0.00 17.79 18.69 1ukx h ALA 119 CO -0.12 -0.71 0.58 1.25 0.00 0.00 0.00 179.25 180.26 1ukx h HIS 120 N -0.34 0.80 -0.66 0.00 2.76 -0.80 -0.17 115.15 116.74 1ukx h HIS 120 Ca 0.05 0.02 -0.03 0.00 -2.20 0.00 0.00 60.37 58.21 1ukx h HIS 120 Cb 0.40 -0.25 -0.03 0.00 1.55 0.00 0.00 27.41 29.08 1ukx h HIS 120 CO -0.24 0.27 0.29 1.25 -1.30 0.00 0.00 177.93 178.19 1ukx h HIS 121 N 0.65 0.98 -0.59 5.26 6.17 -0.89 -2.59 115.15 124.14 1ukx h HIS 121 Ca 0.47 -0.06 0.04 0.00 0.71 0.00 0.00 60.37 61.53 1ukx h HIS 121 Cb 0.82 -0.30 -0.05 0.00 2.52 0.00 0.00 27.41 30.41 1ukx h HIS 121 CO -0.00 0.76 0.33 0.28 0.71 0.00 0.00 177.93 180.00 1ukx h VAL 122 N 0.92 0.99 -0.51 5.26 2.07 -0.82 -1.28 116.25 122.89 1ukx h VAL 122 Ca 0.22 -0.21 -0.03 0.00 0.82 0.00 0.00 66.70 67.50 1ukx h VAL 122 Cb 0.17 0.31 -0.02 0.00 -1.52 0.00 0.00 31.29 30.23 1ukx h VAL 122 CO -0.02 0.11 0.21 1.56 0.02 0.00 0.00 177.57 179.45 1ukx h GLN 123 N 0.63 0.73 -0.15 1.57 4.20 -1.07 0.22 115.11 121.23 1ukx h GLN 123 Ca 0.26 -0.10 -0.03 0.00 0.06 0.00 0.00 58.65 58.84 1ukx h GLN 123 Cb 0.12 -0.13 -0.00 0.00 0.30 0.00 0.00 27.48 27.76 1ukx h GLN 123 CO -0.15 0.60 -0.02 1.03 -0.67 0.00 0.00 178.83 179.62 1ukx h SER 124 N 0.73 0.27 -0.24 1.46 0.87 -1.17 -2.64 113.55 112.82 1ukx h SER 124 Ca 0.18 -0.34 -0.04 0.00 -1.23 0.00 0.00 61.79 60.36 1ukx h SER 124 Cb 0.13 -0.07 -0.01 0.00 -0.44 0.00 0.00 62.40 62.01 1ukx h SER 124 CO -0.02 0.54 -0.01 0.15 -0.53 0.00 0.00 176.83 176.97 1ukx h PHE 125 N -0.01 0.48 -0.11 2.24 3.57 -0.54 -2.03 116.94 120.54 1ukx h PHE 125 Ca 0.04 -0.08 0.02 0.00 3.53 0.00 0.00 57.97 61.48 1ukx h PHE 125 Cb 0.42 -0.12 -0.02 0.00 2.79 0.00 0.00 35.95 39.01 1ukx h PHE 125 CO 0.04 0.61 -0.02 -0.07 -2.23 0.00 0.00 178.31 176.64 1ukx h LEU 126 N 0.21 -0.08 -0.46 0.59 3.38 -0.66 0.33 115.31 118.61 1ukx h LEU 126 Ca 0.07 0.03 0.09 0.00 0.09 0.00 0.00 57.88 58.16 1ukx h LEU 126 Cb 0.42 0.06 -0.09 0.00 0.09 0.00 0.00 40.66 41.14 1ukx h LEU 126 CO 0.01 -0.03 -0.14 -1.28 0.09 0.00 0.00 178.44 177.09 1ukx h SER 127 N 0.01 -0.52 0.19 -0.43 0.87 -1.36 0.17 113.55 112.47 1ukx h SER 127 Ca 0.05 0.15 0.00 0.00 -1.23 0.00 0.00 61.79 60.76 1ukx h SER 127 Cb 0.07 0.32 -0.02 0.00 -0.44 0.00 0.00 62.40 62.34 1ukx h SER 127 CO -0.10 -0.18 -0.20 -0.08 -0.53 0.00 0.00 176.83 175.74 1ukx h GLU 128 N -0.04 -0.40 0.00 2.24 4.22 -0.56 -1.16 114.58 118.88 1ukx h GLU 128 Ca 0.22 0.03 0.00 0.00 0.08 0.00 0.00 59.36 59.69 1ukx h GLU 128 Cb 0.38 0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.72 1ukx h GLU 128 CO -0.49 -0.27 0.00 1.25 -2.18 0.00 0.00 179.01 177.32 1ukx h HIS 129 N -0.42 0.00 0.17 0.92 2.76 -0.58 -2.73 115.15 115.27 1ukx h HIS 129 Ca 0.00 0.00 -0.01 0.00 -2.20 0.00 0.00 60.37 58.16 1ukx h HIS 129 Cb 0.40 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.36 1ukx h HIS 129 CO -0.15 0.00 -0.08 -0.97 -1.30 0.00 0.00 177.93 175.43 1ukx h ASN 130 N 0.00 -0.19 0.00 3.26 -0.73 -0.28 -3.31 115.58 114.33 1ukx h ASN 130 Ca 0.00 -0.31 0.00 0.00 1.87 0.00 0.00 56.30 57.86 1ukx h ASN 130 Cb 0.44 0.05 0.00 0.00 0.27 0.00 0.00 38.32 39.08 1ukx h ASN 130 CO 0.00 0.37 0.00 2.29 -0.37 0.00 0.00 177.43 179.72 1ukx n LYS 131 N -4.92 0.69 -1.54 6.67 -0.00 -0.47 -4.84 118.16 113.75 1ukx n LYS 131 Ca -0.07 0.00 -0.31 0.00 -0.00 0.00 0.00 58.31 57.93 1ukx n LYS 131 Cb 0.25 -1.31 -0.07 0.00 -0.00 0.00 0.00 35.03 33.89 1ukx n LYS 131 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 1ukx n SER 132 N 0.24 1.64 0.00 -5.58 2.88 -1.18 -4.64 113.62 106.99 1ukx n SER 132 Ca 0.00 -0.60 0.00 0.00 -1.33 0.00 0.00 58.87 56.94 1ukx n SER 132 Cb 0.20 -1.43 0.00 0.00 -0.75 0.00 0.00 64.21 62.23 1ukx n SER 132 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1ukx n GLY 133 N 6.22 0.29 0.23 0.46 0.00 -1.26 -4.94 105.19 106.20 1ukx n GLY 133 Ca 0.46 -1.67 0.11 0.00 0.00 0.00 0.00 46.02 44.92 1ukx n GLY 133 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1ukx h PRO 134 N 0.00 0.00 -2.66 1.61 0.13 -2.04 -3.44 132.00 125.60 1ukx h PRO 134 Ca 0.00 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 65.09 1ukx h PRO 134 Cb 0.00 0.00 -0.15 0.00 0.13 0.00 0.00 31.00 30.98 1ukx h PRO 134 CO 0.00 0.18 0.14 -1.12 -0.23 0.00 0.00 178.00 176.98 1ukx s SER 135 N -6.11 -0.54 -0.01 1.44 0.01 -1.26 -5.20 113.70 102.03 1ukx s SER 135 Ca 0.01 0.24 -0.29 0.00 1.31 0.00 0.00 55.95 57.22 1ukx s SER 135 Cb 0.10 0.55 0.10 0.00 0.21 0.00 0.00 66.02 66.98 1ukx s SER 135 CO 0.62 -0.79 1.00 -0.44 0.41 0.00 0.00 173.24 174.04 1ukx s SER 136 N -2.08 -0.25 0.00 2.44 0.01 -1.26 -4.94 113.70 107.62 1ukx s SER 136 Ca -0.04 -0.10 0.00 0.00 1.31 0.00 0.00 55.95 57.11 1ukx s SER 136 Cb -0.01 0.34 0.00 0.00 0.21 0.00 0.00 66.02 66.57 1ukx s SER 136 CO -0.03 -0.58 0.00 0.61 0.41 0.00 0.00 173.24 173.65