#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ukx n SER 2 N 0.00 0.90 -4.93 1.61 7.64 -1.26 -5.01 113.62 112.57 1ukx n SER 2 Ca 0.00 -1.82 -0.25 0.00 1.01 0.00 0.00 58.87 57.81 1ukx n SER 2 Cb 0.00 -0.11 -0.00 0.00 -1.01 0.00 0.00 64.21 63.08 1ukx n SER 2 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 1ukx s SER 3 N -0.95 6.16 1.25 6.43 0.15 -1.26 -5.02 113.70 120.46 1ukx s SER 3 Ca 0.05 0.62 -0.18 0.00 0.70 0.00 0.00 55.95 57.14 1ukx s SER 3 Cb 0.05 -2.01 0.27 0.00 -1.71 0.00 0.00 66.02 62.62 1ukx s SER 3 CO 0.00 -0.52 0.89 0.61 1.20 0.00 0.00 173.24 175.43 1ukx n GLY 4 N -2.07 -2.97 3.59 9.45 0.00 -1.26 -5.08 105.19 106.85 1ukx n GLY 4 Ca -0.01 -1.45 -0.12 0.00 0.00 0.00 0.00 46.02 44.44 1ukx n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1ukx s SER 5 N -3.80 0.51 -1.62 1.61 0.15 -1.26 -4.97 113.70 104.32 1ukx s SER 5 Ca 0.60 -1.30 -0.02 0.00 0.70 0.00 0.00 55.95 55.93 1ukx s SER 5 Cb -0.07 0.70 0.00 0.00 -1.71 0.00 0.00 66.02 64.94 1ukx s SER 5 CO 0.47 -1.37 0.21 -1.20 1.20 0.00 0.00 173.24 172.54 1ukx n SER 6 N -1.22 -5.67 0.00 5.45 7.64 -1.26 -4.90 113.62 113.66 1ukx n SER 6 Ca -0.02 -0.09 0.00 0.00 1.01 0.00 0.00 58.87 59.77 1ukx n SER 6 Cb 0.61 -4.68 0.00 0.00 -1.01 0.00 0.00 64.21 59.13 1ukx n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1ukx n GLY 7 N -1.15 1.17 3.89 0.23 0.00 -1.26 -5.13 105.19 102.94 1ukx n GLY 7 Ca -0.19 -1.10 -0.32 0.00 0.00 0.00 0.00 46.02 44.42 1ukx n GLY 7 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 1ukx s MET 8 N -2.00 3.69 -0.79 1.61 0.00 -1.26 -4.98 119.30 115.57 1ukx s MET 8 Ca 0.00 0.05 -0.26 0.00 0.00 0.00 0.00 55.69 55.48 1ukx s MET 8 Cb 0.00 -2.78 0.02 0.00 0.00 0.00 0.00 34.83 32.06 1ukx s MET 8 CO 0.00 0.42 1.51 -1.83 0.00 0.00 0.00 175.02 175.11 1ukx s GLU 9 N -2.68 3.09 0.25 3.16 -1.05 -1.26 -4.94 118.70 115.27 1ukx s GLU 9 Ca 0.43 -0.25 -0.00 0.00 -0.15 0.00 0.00 54.97 54.99 1ukx s GLU 9 Cb -0.12 -4.57 -0.03 0.00 -0.44 0.00 0.00 34.13 28.97 1ukx s GLU 9 CO 0.23 -2.41 0.23 -1.54 0.95 0.00 0.00 175.26 172.72 1ukx s SER 10 N 5.36 0.58 0.00 0.83 1.04 -1.26 -4.98 113.70 115.26 1ukx s SER 10 Ca 0.48 -1.45 0.00 0.00 0.48 0.00 0.00 55.95 55.46 1ukx s SER 10 Cb -0.07 0.47 0.00 0.00 0.10 0.00 0.00 66.02 66.52 1ukx s SER 10 CO 0.09 -0.96 0.00 -1.22 0.98 0.00 0.00 173.24 172.13 1ukx n TYR 11 N -0.39 0.00 -0.01 5.02 4.01 -1.26 -4.51 117.16 120.01 1ukx n TYR 11 Ca 0.03 0.00 0.03 0.00 -0.16 0.00 0.00 57.90 57.80 1ukx n TYR 11 Cb 0.64 0.00 0.38 0.00 -0.31 0.00 0.00 39.34 40.06 1ukx n TYR 11 CO 0.00 0.00 0.00 0.66 -0.46 0.00 0.00 176.86 177.06 1ukx h SER 12 N 0.00 0.50 0.11 7.72 4.64 -1.88 -1.69 113.55 122.95 1ukx h SER 12 Ca 0.00 -0.03 0.02 0.00 -0.47 0.00 0.00 61.79 61.31 1ukx h SER 12 Cb 0.00 -0.13 -0.04 0.00 -0.31 0.00 0.00 62.40 61.92 1ukx h SER 12 CO 0.00 0.41 -0.32 1.56 -0.87 0.00 0.00 176.83 177.61 1ukx h GLN 13 N 0.57 -0.52 -0.63 4.77 4.20 -1.90 0.27 115.11 121.88 1ukx h GLN 13 Ca 0.15 0.04 0.12 0.00 0.06 0.00 0.00 58.65 59.01 1ukx h GLN 13 Cb 0.02 0.12 -0.04 0.00 0.30 0.00 0.00 27.48 27.88 1ukx h GLN 13 CO -0.02 -0.35 0.42 0.00 -0.67 0.00 0.00 178.83 178.21 1ukx h ARG 14 N -0.54 0.36 0.19 1.46 3.08 -1.70 0.22 114.38 117.45 1ukx h ARG 14 Ca 0.03 -0.02 -0.01 0.00 0.07 0.00 0.00 59.98 60.05 1ukx h ARG 14 Cb 0.57 -0.08 0.00 0.00 0.08 0.00 0.00 29.97 30.54 1ukx h ARG 14 CO -0.19 0.24 -0.09 1.96 -1.07 0.00 0.00 179.97 180.81 1ukx h GLN 15 N 0.37 -0.24 -0.89 0.04 4.20 -0.91 -2.90 115.11 114.78 1ukx h GLN 15 Ca 0.30 0.02 0.13 0.00 0.06 0.00 0.00 58.65 59.15 1ukx h GLN 15 Cb 0.66 0.06 -0.07 0.00 0.30 0.00 0.00 27.48 28.43 1ukx h GLN 15 CO -0.08 0.16 0.57 0.22 -0.67 0.00 0.00 178.83 179.03 1ukx h ASP 16 N -0.87 0.69 0.12 1.46 3.58 -0.36 -0.08 116.42 120.97 1ukx h ASP 16 Ca -0.03 0.04 0.01 0.00 0.42 0.00 0.00 57.03 57.47 1ukx h ASP 16 Cb 0.51 -0.10 -0.02 0.00 1.72 0.00 0.00 39.33 41.44 1ukx h ASP 16 CO 0.04 0.36 -0.15 -0.74 -2.88 0.00 0.00 179.24 175.88 1ukx h HIS 17 N 0.74 -0.38 -0.21 0.28 2.76 -0.64 -2.21 115.15 115.48 1ukx h HIS 17 Ca 0.44 0.00 -0.16 0.00 -2.20 0.00 0.00 60.37 58.45 1ukx h HIS 17 Cb 0.64 0.15 -0.01 0.00 1.55 0.00 0.00 27.41 29.75 1ukx h HIS 17 CO -0.00 -0.22 -0.53 1.49 -1.30 0.00 0.00 177.93 177.36 1ukx h GLU 18 N -0.31 0.62 -0.08 5.26 4.57 -1.10 -2.79 114.58 120.75 1ukx h GLU 18 Ca 0.01 -0.38 0.01 0.00 -1.18 0.00 0.00 59.36 57.82 1ukx h GLU 18 Cb 0.31 0.04 -0.01 0.00 -0.16 0.00 0.00 28.75 28.93 1ukx h GLU 18 CO -0.06 1.00 -0.01 -0.07 -1.18 0.00 0.00 179.01 178.69 1ukx h LEU 19 N 0.48 -0.06 -0.90 1.64 3.38 -0.92 0.12 115.31 119.06 1ukx h LEU 19 Ca 0.01 0.02 0.01 0.00 0.09 0.00 0.00 57.88 58.01 1ukx h LEU 19 Cb 1.08 0.04 -0.04 0.00 0.09 0.00 0.00 40.66 41.83 1ukx h LEU 19 CO 0.10 -0.02 0.59 1.56 0.09 0.00 0.00 178.44 180.77 1ukx h GLN 20 N 0.01 1.19 -0.51 1.13 4.20 -1.41 -2.22 115.11 117.51 1ukx h GLN 20 Ca 0.04 -0.07 -0.08 0.00 0.06 0.00 0.00 58.65 58.60 1ukx h GLN 20 Cb 0.05 -0.27 -0.02 0.00 0.30 0.00 0.00 27.48 27.54 1ukx h GLN 20 CO -0.08 0.79 0.00 0.00 -0.67 0.00 0.00 178.83 178.88 1ukx h ALA 21 N 1.33 1.05 0.00 3.87 0.00 -1.11 -2.39 119.26 122.01 1ukx h ALA 21 Ca 0.33 -0.27 -0.03 0.00 0.00 0.00 0.00 54.91 54.94 1ukx h ALA 21 Cb -0.14 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.45 1ukx h ALA 21 CO -0.07 0.59 -0.13 -0.07 0.00 0.00 0.00 179.25 179.57 1ukx h LEU 22 N 0.79 0.00 -0.83 0.00 3.38 -0.25 -1.05 115.31 117.35 1ukx h LEU 22 Ca 0.15 0.00 -0.12 0.00 0.09 0.00 0.00 57.88 58.01 1ukx h LEU 22 Cb 0.47 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.21 1ukx h LEU 22 CO 0.02 0.13 -0.39 -0.08 0.09 0.00 0.00 178.44 178.21 1ukx h GLU 23 N 0.00 0.40 0.00 1.13 4.81 -0.89 0.10 114.58 120.13 1ukx h GLU 23 Ca -0.00 -0.19 -0.19 0.00 -0.13 0.00 0.00 59.36 58.85 1ukx h GLU 23 Cb 0.49 -0.00 -0.03 0.00 0.63 0.00 0.00 28.75 29.84 1ukx h GLU 23 CO 0.02 0.73 -0.89 0.00 -0.73 0.00 0.00 179.01 178.14 1ukx h ALA 24 N 1.25 0.50 0.00 2.92 0.00 -1.19 -2.02 119.26 120.72 1ukx h ALA 24 Ca 0.03 -0.81 -0.02 0.00 0.00 0.00 0.00 54.91 54.12 1ukx h ALA 24 Cb 0.84 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 18.48 1ukx h ALA 24 CO 0.07 1.11 -0.24 0.82 0.00 0.00 0.00 179.25 181.01 1ukx h ILE 25 N 0.00 0.29 0.00 0.00 1.08 -1.08 -3.42 117.51 114.37 1ukx h ILE 25 Ca -0.01 -1.25 -0.19 0.00 -0.39 0.00 0.00 64.86 63.02 1ukx h ILE 25 Cb 1.60 0.57 -0.04 0.00 -3.07 0.00 0.00 36.82 35.89 1ukx h ILE 25 CO 0.12 0.10 -1.95 -1.22 -0.69 0.00 0.00 178.15 174.51 1ukx n TYR 26 N -4.69 0.00 0.00 1.37 4.01 0.33 -5.02 117.16 113.16 1ukx n TYR 26 Ca -0.06 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.68 1ukx n TYR 26 Cb 0.18 -0.63 0.00 0.00 -0.31 0.00 0.00 39.34 38.59 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 1.91 0.56 0.26 2.72 0.00 -0.76 -1.97 105.19 107.91 1ukx n GLY 27 Ca -0.18 0.78 0.11 0.00 0.00 0.00 0.00 46.02 46.74 1ukx n GLY 27 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 1ukx h SER 28 N 0.00 0.00 0.79 1.61 0.87 -1.93 -0.46 113.55 114.44 1ukx h SER 28 Ca 0.00 0.00 -0.15 0.00 -1.23 0.00 0.00 61.79 60.41 1ukx h SER 28 Cb 0.00 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 61.94 1ukx h SER 28 CO 0.00 0.09 -0.70 0.44 -0.53 0.00 0.00 176.83 176.13 1ukx h ASP 29 N 0.00 0.00 -3.37 6.23 3.32 -1.75 -3.43 116.42 117.42 1ukx h ASP 29 Ca -0.00 0.00 -0.57 0.00 0.02 0.00 0.00 57.03 56.48 1ukx h ASP 29 Cb 0.21 0.00 -0.06 0.00 0.22 0.00 0.00 39.33 39.70 1ukx h ASP 29 CO 0.01 0.70 0.93 0.12 -1.72 0.00 0.00 179.24 179.28 1ukx s PHE 30 N -3.32 2.86 -0.40 4.55 5.36 -0.18 -2.86 117.98 123.98 1ukx s PHE 30 Ca -0.00 0.92 -0.08 0.00 -0.96 0.00 0.00 56.93 56.81 1ukx s PHE 30 Cb 0.11 -4.02 0.08 0.00 -0.34 0.00 0.00 43.02 38.85 1ukx s PHE 30 CO 0.77 -1.29 0.22 -1.14 -1.46 0.00 0.00 175.22 172.33 1ukx s GLN 31 N 4.14 2.54 -0.13 10.12 0.74 0.62 -4.83 119.66 132.86 1ukx s GLN 31 Ca 0.51 -1.45 -0.29 0.00 0.05 0.00 0.00 55.36 54.17 1ukx s GLN 31 Cb -0.12 -3.70 -0.03 0.00 1.10 0.00 0.00 33.01 30.26 1ukx s GLN 31 CO 0.24 -0.92 1.51 0.34 -0.55 0.00 0.00 175.29 175.91 1ukx s ASP 32 N 1.96 6.70 -0.12 6.67 2.15 -1.26 -1.02 116.67 131.75 1ukx s ASP 32 Ca 0.03 1.91 0.18 0.00 0.43 0.00 0.00 52.55 55.10 1ukx s ASP 32 Cb -0.22 -2.53 -0.25 0.00 -0.30 0.00 0.00 42.92 39.61 1ukx s ASP 32 CO 0.01 -0.95 0.30 0.18 -0.17 0.00 0.00 175.17 174.55 1ukx n LEU 33 N 7.25 0.18 -3.15 -1.34 4.77 -1.11 -4.91 117.00 118.68 1ukx n LEU 33 Ca 0.16 0.08 0.04 0.00 -0.03 0.00 0.00 56.01 56.27 1ukx n LEU 33 Cb 0.44 0.31 -0.01 0.00 -2.33 0.00 0.00 43.42 41.83 1ukx n LEU 33 CO 0.61 0.34 0.22 0.00 -1.33 0.00 0.00 177.39 177.23 1ukx s ARG 34 N -2.78 0.49 0.48 3.23 1.70 -1.22 -5.00 118.95 115.86 1ukx s ARG 34 Ca -0.08 0.78 -0.22 0.00 -0.47 0.00 0.00 55.73 55.74 1ukx s ARG 34 Cb 0.08 0.42 -0.07 0.00 -0.57 0.00 0.00 34.95 34.81 1ukx s ARG 34 CO 0.84 -0.63 1.12 -1.25 -1.08 0.00 0.00 175.30 174.30 1ukx s PRO 35 N 2.87 3.70 0.80 3.89 0.04 -1.26 -4.47 135.00 140.57 1ukx s PRO 35 Ca 0.16 1.63 -0.10 0.00 0.04 0.00 0.00 61.00 62.73 1ukx s PRO 35 Cb -0.13 -2.26 0.11 0.00 0.04 0.00 0.00 34.50 32.27 1ukx s PRO 35 CO -0.21 -0.57 1.14 0.34 0.04 0.00 0.00 177.00 177.75 1ukx s ASP 36 N -1.60 4.20 0.00 6.66 -1.08 -1.26 -5.03 116.67 118.56 1ukx s ASP 36 Ca 0.66 0.38 0.00 0.00 -0.52 0.00 0.00 52.55 53.07 1ukx s ASP 36 Cb -0.24 -0.79 0.00 0.00 -1.46 0.00 0.00 42.92 40.43 1ukx s ASP 36 CO 0.29 -2.03 0.00 0.00 0.52 0.00 0.00 175.17 173.95 1ukx n ALA 37 N -3.24 0.00 0.10 3.66 0.00 -1.26 -5.02 120.51 114.74 1ukx n ALA 37 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.55 1ukx n ALA 37 Cb 0.60 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.05 1ukx n ALA 37 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1ukx n ARG 38 N 0.00 0.00 0.00 0.00 1.74 -1.26 -4.89 116.66 112.25 1ukx n ARG 38 Ca 0.00 0.00 0.03 0.00 -0.77 0.00 0.00 57.85 57.11 1ukx n ARG 38 Cb 0.00 0.00 0.19 0.00 -1.02 0.00 0.00 32.46 31.63 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 0.15 -0.98 1.89 -0.13 0.00 -1.26 -4.78 105.19 100.08 1ukx n GLY 39 Ca 0.00 -0.04 -0.16 0.00 0.00 0.00 0.00 46.02 45.82 1ukx n GLY 39 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1ukx n ARG 40 N -0.60 1.17 -1.67 1.61 1.85 -1.26 -5.10 116.66 112.66 1ukx n ARG 40 Ca 0.05 -1.93 -0.44 0.00 -1.00 0.00 0.00 57.85 54.53 1ukx n ARG 40 Cb 0.02 0.66 -0.02 0.00 -1.05 0.00 0.00 32.46 32.08 1ukx n ARG 40 CO 0.00 0.00 0.00 1.55 -0.01 0.00 0.00 177.63 179.17 1ukx n VAL 41 N -0.62 1.35 1.97 8.89 3.14 -1.26 -4.89 118.33 126.91 1ukx n VAL 41 Ca -0.09 -0.34 0.11 0.00 -2.96 0.00 0.00 64.34 61.06 1ukx n VAL 41 Cb 0.34 -1.47 0.63 0.00 -1.06 0.00 0.00 33.84 32.28 1ukx n VAL 41 CO 0.00 0.00 0.00 -2.11 -6.46 0.00 0.00 176.83 168.26 1ukx n ARG 42 N 1.47 0.98 -0.57 1.45 1.85 -1.26 -4.86 116.66 115.72 1ukx n ARG 42 Ca 0.09 0.00 -0.30 0.00 -1.00 0.00 0.00 57.85 56.64 1ukx n ARG 42 Cb 0.33 -1.34 0.22 0.00 -1.05 0.00 0.00 32.46 30.62 1ukx n ARG 42 CO 0.00 0.00 0.00 0.39 -0.01 0.00 0.00 177.63 178.01 1ukx n GLU 43 N -0.84 -1.92 -1.85 2.89 1.02 -1.26 -5.00 120.64 113.68 1ukx n GLU 43 Ca 0.16 -0.53 -0.32 0.00 -0.02 0.00 0.00 57.16 56.45 1ukx n GLU 43 Cb 0.07 -2.04 0.02 0.00 -0.02 0.00 0.00 31.44 29.48 1ukx n GLU 43 CO 0.00 0.00 0.00 -1.25 1.18 0.00 0.00 177.13 177.06 1ukx s PRO 44 N -4.11 3.22 -0.92 3.49 0.04 -1.26 -4.97 135.00 130.49 1ukx s PRO 44 Ca 0.64 1.04 -0.21 0.00 0.04 0.00 0.00 61.00 62.51 1ukx s PRO 44 Cb -0.21 -2.03 0.09 0.00 0.04 0.00 0.00 34.50 32.39 1ukx s PRO 44 CO 0.65 -0.87 1.22 -1.25 0.04 0.00 0.00 177.00 176.79 1ukx s PRO 45 N -4.58 3.52 0.30 0.56 0.04 -1.12 -5.00 135.00 128.72 1ukx s PRO 45 Ca 0.60 -1.38 -0.29 0.00 0.04 0.00 0.00 61.00 59.97 1ukx s PRO 45 Cb -0.14 -4.95 -0.10 0.00 0.04 0.00 0.00 34.50 29.34 1ukx s PRO 45 CO 0.46 -1.94 1.31 -2.00 0.04 0.00 0.00 177.00 174.87 1ukx s GLU 46 N 3.73 4.37 0.22 4.56 2.12 -1.26 -4.51 118.70 127.93 1ukx s GLU 46 Ca 0.36 2.18 0.01 0.00 0.36 0.00 0.00 54.97 57.88 1ukx s GLU 46 Cb -0.05 -3.10 -0.05 0.00 0.26 0.00 0.00 34.13 31.19 1ukx s GLU 46 CO -0.06 -0.20 0.08 0.96 -0.54 0.00 0.00 175.26 175.49 1ukx s ILE 47 N -0.80 0.49 0.03 -3.70 -4.36 -0.52 -2.75 121.20 109.57 1ukx s ILE 47 Ca 0.51 -1.99 0.04 0.00 -0.26 0.00 0.00 60.65 58.95 1ukx s ILE 47 Cb -0.39 -2.47 -0.02 0.00 1.25 0.00 0.00 42.46 40.83 1ukx s ILE 47 CO 0.49 -0.13 -0.12 0.21 0.24 0.00 0.00 174.94 175.62 1ukx s ASN 48 N -3.25 1.44 0.14 4.36 2.47 -0.19 -2.82 114.94 117.10 1ukx s ASN 48 Ca 0.34 -0.39 0.04 0.00 0.42 0.00 0.00 52.86 53.27 1ukx s ASN 48 Cb 0.07 -0.10 -0.04 0.00 -1.45 0.00 0.00 41.25 39.73 1ukx s ASN 48 CO 0.11 0.03 -0.10 -0.76 -3.72 0.00 0.00 177.10 172.65 1ukx s LEU 49 N -0.95 2.51 -0.09 3.21 1.43 0.33 -0.28 118.68 124.84 1ukx s LEU 49 Ca 0.01 -0.98 0.03 0.00 -1.03 0.00 0.00 54.13 52.16 1ukx s LEU 49 Cb -0.07 -0.34 0.01 0.00 0.03 0.00 0.00 46.19 45.81 1ukx s LEU 49 CO 0.01 -0.32 -0.20 -0.69 0.23 0.00 0.00 176.35 175.38 1ukx s VAL 50 N -3.19 1.76 -0.01 -1.59 1.01 -1.14 -0.34 120.40 116.91 1ukx s VAL 50 Ca 0.15 -0.84 0.03 0.00 0.00 0.00 0.00 61.98 61.32 1ukx s VAL 50 Cb 0.02 -1.55 -0.01 0.00 0.00 0.00 0.00 36.38 34.84 1ukx s VAL 50 CO 0.00 0.49 -0.10 -0.76 0.00 0.00 0.00 175.10 174.74 1ukx s LEU 51 N 0.51 2.02 0.16 3.92 1.43 -1.17 -4.92 118.68 120.64 1ukx s LEU 51 Ca -0.16 -0.18 0.02 0.00 -1.03 0.00 0.00 54.13 52.78 1ukx s LEU 51 Cb -0.17 -0.49 -0.05 0.00 0.03 0.00 0.00 46.19 45.51 1ukx s LEU 51 CO 0.06 0.11 -0.03 -0.31 0.23 0.00 0.00 176.35 176.41 1ukx s TYR 52 N -0.24 1.19 0.67 0.29 1.51 -1.26 -3.35 117.35 116.15 1ukx s TYR 52 Ca 0.04 -0.93 -0.15 0.00 -1.01 0.00 0.00 57.07 55.02 1ukx s TYR 52 Cb -0.04 -0.67 0.00 0.00 -0.11 0.00 0.00 41.96 41.15 1ukx s TYR 52 CO -0.00 -0.12 1.11 -1.25 -1.11 0.00 0.00 175.55 174.17 1ukx s PRO 53 N -3.86 2.76 0.98 -1.71 0.04 -1.26 -4.57 135.00 127.38 1ukx s PRO 53 Ca 0.20 1.36 -0.12 0.00 0.04 0.00 0.00 61.00 62.48 1ukx s PRO 53 Cb 0.05 -1.95 0.18 0.00 0.04 0.00 0.00 34.50 32.82 1ukx s PRO 53 CO 0.02 -1.28 1.10 -1.14 0.04 0.00 0.00 177.00 175.74 1ukx s GLN 54 N -4.18 0.57 5.69 4.56 0.74 -1.25 -4.18 119.66 121.61 1ukx s GLN 54 Ca 0.66 0.47 0.00 0.00 0.05 0.00 0.00 55.36 56.54 1ukx s GLN 54 Cb -0.20 -1.76 0.00 0.00 1.10 0.00 0.00 33.01 32.15 1ukx s GLN 54 CO 0.43 -2.63 0.00 0.41 -0.55 0.00 0.00 175.29 172.95 1ukx n GLY 55 N -1.31 2.63 4.81 2.59 0.00 -1.26 -4.79 105.19 107.85 1ukx n GLY 55 Ca 0.05 -0.44 0.00 0.00 0.00 0.00 0.00 46.02 45.63 1ukx n GLY 55 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1ukx n LEU 56 N 0.00 0.00 -2.59 0.99 4.77 -1.26 -4.92 117.00 113.99 1ukx n LEU 56 Ca 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 56.01 55.95 1ukx n LEU 56 Cb 0.00 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.06 1ukx n LEU 56 CO 0.00 0.00 -0.49 0.00 -1.33 0.00 0.00 177.39 175.57 1ukx n ALA 57 N 4.77 -2.74 -2.99 -1.18 0.00 -1.26 -4.53 120.51 112.57 1ukx n ALA 57 Ca 0.00 1.51 -0.12 0.00 0.00 0.00 0.00 53.44 54.83 1ukx n ALA 57 Cb 0.00 -3.17 0.06 0.00 0.00 0.00 0.00 19.45 16.34 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 1.91 -0.19 0.00 0.00 0.00 -1.26 -5.02 105.19 100.63 1ukx n GLY 58 Ca -0.24 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 45.77 1ukx n GLY 58 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1ukx n GLU 59 N -3.19 0.00 0.00 1.61 2.13 -1.26 -5.14 120.64 114.80 1ukx n GLU 59 Ca -0.19 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.63 1ukx n GLU 59 Cb 0.62 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.33 1ukx n GLU 59 CO 0.00 0.00 0.00 0.39 -0.41 0.00 0.00 177.13 177.11 1ukx n GLU 60 N 0.00 0.00 -1.20 5.31 -0.58 -1.26 -5.03 120.64 117.88 1ukx n GLU 60 Ca 0.00 0.04 0.00 0.00 -0.42 0.00 0.00 57.16 56.78 1ukx n GLU 60 Cb 0.00 -0.56 0.00 0.00 -0.57 0.00 0.00 31.44 30.31 1ukx n GLU 60 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1ukx n VAL 61 N -0.09 -6.91 -0.09 2.62 0.31 -1.26 -5.01 118.33 107.90 1ukx n VAL 61 Ca 0.00 1.45 -0.16 0.00 -0.01 0.00 0.00 64.34 65.62 1ukx n VAL 61 Cb 0.00 -3.58 -0.10 0.00 -0.91 0.00 0.00 33.84 29.25 1ukx n VAL 61 CO 0.00 0.00 0.00 1.88 -1.32 0.00 0.00 176.83 177.39 1ukx h TYR 62 N 1.82 0.00 -3.30 3.52 -1.99 -1.96 -3.46 116.97 111.60 1ukx h TYR 62 Ca 0.00 0.00 -0.63 0.00 2.00 0.00 0.00 58.73 60.10 1ukx h TYR 62 Cb 0.00 0.00 -0.20 0.00 2.00 0.00 0.00 36.73 38.53 1ukx h TYR 62 CO 0.00 1.06 -0.65 0.14 -0.00 0.00 0.00 178.16 178.72 1ukx s VAL 63 N -2.25 4.08 0.16 -2.88 -7.23 -1.26 -0.59 120.40 110.43 1ukx s VAL 63 Ca -0.22 -0.29 -0.09 0.00 -1.81 0.00 0.00 61.98 59.57 1ukx s VAL 63 Cb 0.02 -2.80 -0.01 0.00 0.56 0.00 0.00 36.38 34.16 1ukx s VAL 63 CO 0.53 0.49 0.28 0.00 -0.31 0.00 0.00 175.10 176.09 1ukx s GLN 64 N 0.36 1.14 0.02 4.82 1.03 -1.26 -4.15 119.66 121.62 1ukx s GLN 64 Ca -0.03 -1.17 -0.03 0.00 0.04 0.00 0.00 55.36 54.18 1ukx s GLN 64 Cb -0.14 0.37 -0.01 0.00 0.03 0.00 0.00 33.01 33.26 1ukx s GLN 64 CO 0.02 -0.42 0.03 0.54 -2.54 0.00 0.00 175.29 172.93 1ukx s VAL 65 N -3.96 0.11 0.12 3.63 0.11 -1.21 -1.49 120.40 117.70 1ukx s VAL 65 Ca 0.17 -0.92 -0.28 0.00 -2.93 0.00 0.00 61.98 58.03 1ukx s VAL 65 Cb 0.03 -0.45 -0.07 0.00 -1.53 0.00 0.00 36.38 34.37 1ukx s VAL 65 CO -0.00 -0.50 0.86 -1.61 -3.33 0.00 0.00 175.10 170.51 1ukx s GLU 66 N -1.70 4.63 -0.17 1.54 2.02 0.09 -3.05 118.70 122.06 1ukx s GLU 66 Ca -0.13 1.28 -0.17 0.00 0.02 0.00 0.00 54.97 55.96 1ukx s GLU 66 Cb -0.07 -3.34 -0.04 0.00 0.10 0.00 0.00 34.13 30.78 1ukx s GLU 66 CO -0.01 0.34 0.46 -1.17 0.02 0.00 0.00 175.26 174.90 1ukx s LEU 67 N -0.39 4.19 -0.03 1.80 2.96 0.54 -0.56 118.68 127.19 1ukx s LEU 67 Ca 0.41 0.66 0.05 0.00 -0.22 0.00 0.00 54.13 55.03 1ukx s LEU 67 Cb -0.23 -2.63 -0.01 0.00 0.50 0.00 0.00 46.19 43.83 1ukx s LEU 67 CO 0.27 -0.08 -0.19 -0.13 -1.32 0.00 0.00 176.35 174.91 1ukx s ARG 68 N 1.17 1.71 -0.03 1.98 1.81 0.00 -0.51 118.95 125.08 1ukx s ARG 68 Ca 0.23 -0.67 -0.07 0.00 -1.72 0.00 0.00 55.73 53.50 1ukx s ARG 68 Cb -0.15 -1.56 0.01 0.00 -0.45 0.00 0.00 34.95 32.80 1ukx s ARG 68 CO 0.09 0.35 0.16 0.08 -0.68 0.00 0.00 175.30 175.30 1ukx s VAL 69 N -0.25 0.04 -0.23 3.52 1.01 -1.13 -1.76 120.40 121.61 1ukx s VAL 69 Ca 0.02 -0.33 0.03 0.00 0.00 0.00 0.00 61.98 61.71 1ukx s VAL 69 Cb -0.09 -0.35 -0.16 0.00 0.00 0.00 0.00 36.38 35.77 1ukx s VAL 69 CO 0.01 -0.18 -0.18 2.29 0.00 0.00 0.00 175.10 177.03 1ukx n LYS 70 N 2.22 0.63 -1.42 2.72 2.85 -1.26 -1.44 118.16 122.47 1ukx n LYS 70 Ca -0.17 0.12 0.00 0.00 -1.05 0.00 0.00 58.31 57.21 1ukx n LYS 70 Cb 0.57 -1.48 -0.00 0.00 -0.65 0.00 0.00 35.03 33.47 1ukx n LYS 70 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1ukx s PRO 72 N -4.99 3.22 0.00 0.00 0.04 -1.26 -4.70 135.00 127.31 1ukx s PRO 72 Ca 0.00 0.48 0.00 0.00 0.04 0.00 0.00 61.00 61.52 1ukx s PRO 72 Cb 0.00 -2.11 0.00 0.00 0.04 0.00 0.00 34.50 32.43 1ukx s PRO 72 CO 0.00 -0.73 0.49 -0.35 0.04 0.00 0.00 177.00 176.45 1ukx n PRO 73 N -2.78 0.71 0.00 0.56 -0.04 -1.26 -1.34 135.00 130.85 1ukx n PRO 73 Ca 0.06 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.52 1ukx n PRO 73 Cb 0.56 -1.22 0.00 0.00 -0.04 0.00 0.00 33.50 32.80 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 -0.10 0.00 -1.59 0.52 -2.24 -1.26 -4.78 114.28 104.82 1ukx n THR 74 Ca 0.00 -0.34 -0.48 0.00 -2.27 0.00 0.00 64.05 60.96 1ukx n THR 74 Cb 0.11 1.25 -0.03 0.00 -2.10 0.00 0.00 70.33 69.55 1ukx n THR 74 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1ukx n TYR 75 N -0.14 1.41 0.91 4.78 4.19 -0.45 -0.59 117.16 127.26 1ukx n TYR 75 Ca 0.00 0.65 0.08 0.00 3.31 0.00 0.00 57.90 61.94 1ukx n TYR 75 Cb 0.06 -2.30 0.24 0.00 0.49 0.00 0.00 39.34 37.83 1ukx n TYR 75 CO 0.00 0.00 0.00 -0.35 0.91 0.00 0.00 176.86 177.42 1ukx n PRO 76 N 1.65 1.85 0.23 2.98 -0.04 -1.26 -4.80 135.00 135.62 1ukx n PRO 76 Ca 0.14 -1.31 0.16 0.00 -0.04 0.00 0.00 63.50 62.45 1ukx n PRO 76 Cb 0.27 -1.33 0.85 0.00 -0.04 0.00 0.00 33.50 33.24 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 2.29 0.00 -3.95 3.54 1.82 -1.19 -3.17 116.42 115.75 1ukx h ASP 77 Ca 0.00 0.00 -0.40 0.00 -0.39 0.00 0.00 57.03 56.24 1ukx h ASP 77 Cb 0.52 0.00 -0.17 0.00 0.68 0.00 0.00 39.33 40.36 1ukx h ASP 77 CO 0.00 0.00 -0.74 0.68 -1.61 0.00 0.00 179.24 177.57 1ukx s VAL 78 N -4.66 1.32 0.40 2.25 -7.23 -1.26 -4.87 120.40 106.35 1ukx s VAL 78 Ca -0.05 -1.84 -0.26 0.00 -1.81 0.00 0.00 61.98 58.02 1ukx s VAL 78 Cb 0.15 -1.65 -0.11 0.00 0.56 0.00 0.00 36.38 35.34 1ukx s VAL 78 CO 0.56 -0.52 1.15 1.33 -0.31 0.00 0.00 175.10 177.31 1ukx n VAL 79 N 0.27 2.38 -1.35 1.32 0.24 -1.26 -4.31 118.33 115.62 1ukx n VAL 79 Ca -0.13 -0.50 -0.32 0.00 -2.04 0.00 0.00 64.34 61.35 1ukx n VAL 79 Cb 0.58 -1.36 0.09 0.00 -1.47 0.00 0.00 33.84 31.68 1ukx n VAL 79 CO 0.00 0.00 0.00 -2.16 -2.14 0.00 0.00 176.83 172.53 1ukx s PRO 80 N -2.02 2.26 0.42 7.34 0.04 -1.26 -4.73 135.00 137.05 1ukx s PRO 80 Ca 0.61 1.32 -0.22 0.00 0.04 0.00 0.00 61.00 62.75 1ukx s PRO 80 Cb -0.56 -1.89 -0.11 0.00 0.04 0.00 0.00 34.50 31.99 1ukx s PRO 80 CO 0.58 -1.66 0.96 -1.21 0.04 0.00 0.00 177.00 175.71 1ukx s GLU 81 N -4.57 4.25 -0.06 4.56 0.41 -1.26 -4.98 118.70 117.04 1ukx s GLU 81 Ca 0.64 1.17 0.01 0.00 -0.41 0.00 0.00 54.97 56.38 1ukx s GLU 81 Cb -0.20 -2.26 0.02 0.00 -1.78 0.00 0.00 34.13 29.91 1ukx s GLU 81 CO 0.51 -0.01 -0.05 0.42 -0.49 0.00 0.00 175.26 175.64 1ukx s ILE 82 N -2.09 0.67 -0.06 -1.63 1.01 -1.26 -4.23 121.20 113.60 1ukx s ILE 82 Ca 0.61 -0.16 0.02 0.00 0.00 0.00 0.00 60.65 61.12 1ukx s ILE 82 Cb -0.11 -0.69 0.01 0.00 0.01 0.00 0.00 42.46 41.68 1ukx s ILE 82 CO 0.15 0.27 -0.12 -1.81 0.00 0.00 0.00 174.94 173.43 1ukx s ASP 83 N 1.13 1.74 -0.02 3.58 1.01 -0.72 -5.04 116.67 118.34 1ukx s ASP 83 Ca -0.07 -0.29 0.01 0.00 0.71 0.00 0.00 52.55 52.91 1ukx s ASP 83 Cb -0.14 -0.79 -0.03 0.00 1.01 0.00 0.00 42.92 42.97 1ukx s ASP 83 CO -0.01 0.04 -0.02 -0.76 0.21 0.00 0.00 175.17 174.63 1ukx s LEU 84 N 0.62 3.43 0.05 1.23 1.02 -1.26 -0.82 118.68 122.96 1ukx s LEU 84 Ca -0.14 -0.00 -0.01 0.00 0.02 0.00 0.00 54.13 54.00 1ukx s LEU 84 Cb -0.15 -1.91 -0.04 0.00 0.02 0.00 0.00 46.19 44.11 1ukx s LEU 84 CO 0.03 0.31 -0.03 -0.54 0.02 0.00 0.00 176.35 176.14 1ukx s LYS 85 N -1.33 0.61 -1.40 1.70 -0.14 0.27 -4.95 119.74 114.51 1ukx s LYS 85 Ca 0.17 -1.19 -0.14 0.00 -1.36 0.00 0.00 55.97 53.45 1ukx s LYS 85 Cb -0.11 0.15 0.02 0.00 -1.68 0.00 0.00 37.83 36.21 1ukx s LYS 85 CO 0.07 -0.09 0.27 0.27 -0.76 0.00 0.00 175.35 175.11 1ukx n ASN 86 N 0.21 -1.04 -4.77 2.83 0.23 -1.26 -0.73 115.26 110.73 1ukx n ASN 86 Ca -0.15 -1.28 -0.35 0.00 -0.53 0.00 0.00 54.58 52.28 1ukx n ASN 86 Cb 0.61 -1.57 0.02 0.00 -2.08 0.00 0.00 39.78 36.76 1ukx n ASN 86 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 1ukx s ALA 87 N -4.04 2.60 0.00 -2.53 0.00 -1.26 -4.30 121.76 112.23 1ukx s ALA 87 Ca 0.20 0.81 0.00 0.00 0.00 0.00 0.00 51.96 52.97 1ukx s ALA 87 Cb -0.11 -3.37 0.00 0.00 0.00 0.00 0.00 23.12 19.64 1ukx s ALA 87 CO 0.98 -0.98 0.00 1.63 0.00 0.00 0.00 175.76 177.39 1ukx n LYS 88 N -1.61 0.00 0.11 0.00 5.02 -0.56 -4.68 118.16 116.45 1ukx n LYS 88 Ca 0.12 0.00 0.20 0.00 -2.02 0.00 0.00 58.31 56.61 1ukx n LYS 88 Cb 0.51 0.00 0.73 0.00 -0.02 0.00 0.00 35.03 36.25 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 -6.72 0.72 0.00 -1.09 -3.01 103.07 92.97 1ukx h GLY 89 Ca 0.00 0.00 -0.80 0.00 0.00 0.00 0.00 47.33 46.53 1ukx h GLY 89 CO 0.00 0.00 0.98 1.04 0.00 0.00 0.00 176.54 178.56 1ukx n LEU 90 N -3.54 6.67 -4.57 3.11 4.77 -1.26 -4.94 117.00 117.24 1ukx n LEU 90 Ca 0.07 -5.19 -0.22 0.00 -0.03 0.00 0.00 56.01 50.64 1ukx n LEU 90 Cb 0.64 -1.27 -0.07 0.00 -2.33 0.00 0.00 43.42 40.39 1ukx n LEU 90 CO 0.25 1.74 1.31 -0.55 -1.33 0.00 0.00 177.39 178.81 1ukx s SER 91 N -1.45 4.55 -0.11 -1.43 0.15 -1.14 -3.17 113.70 111.11 1ukx s SER 91 Ca 0.34 -0.80 0.00 0.00 0.70 0.00 0.00 55.95 56.19 1ukx s SER 91 Cb 0.08 -2.57 0.00 0.00 -1.71 0.00 0.00 66.02 61.82 1ukx s SER 91 CO 0.05 -3.41 0.00 -3.20 1.20 0.00 0.00 173.24 167.88 1ukx n ASN 92 N 16.07 -1.87 0.00 5.45 5.15 -1.26 -4.88 115.26 133.93 1ukx n ASN 92 Ca 0.43 0.03 0.00 0.00 -0.60 0.00 0.00 54.58 54.44 1ukx n ASN 92 Cb 0.46 -1.51 0.00 0.00 -0.53 0.00 0.00 39.78 38.19 1ukx n ASN 92 CO 0.00 0.00 0.00 1.21 1.40 0.00 0.00 177.26 179.87 1ukx n GLU 93 N 0.04 0.00 0.00 1.20 2.13 -1.19 -4.21 120.64 118.62 1ukx n GLU 93 Ca -0.01 0.00 0.07 0.00 0.66 0.00 0.00 57.16 57.88 1ukx n GLU 93 Cb 0.17 -0.01 0.41 0.00 0.27 0.00 0.00 31.44 32.28 1ukx n GLU 93 CO 0.00 0.00 0.00 -1.13 -0.41 0.00 0.00 177.13 175.59 1ukx n SER 94 N 0.00 0.00 -0.24 4.31 3.41 -1.26 -1.76 113.62 118.08 1ukx n SER 94 Ca 0.00 -0.58 0.01 0.00 -0.26 0.00 0.00 58.87 58.04 1ukx n SER 94 Cb 0.00 0.00 0.13 0.00 -0.26 0.00 0.00 64.21 64.08 1ukx n SER 94 CO 0.00 0.00 0.00 0.58 -0.16 0.00 0.00 175.04 175.46 1ukx h VAL 95 N 0.00 0.84 -0.56 -3.33 2.07 -1.81 -0.33 116.25 113.13 1ukx h VAL 95 Ca 0.00 -0.20 0.05 0.00 0.82 0.00 0.00 66.70 67.37 1ukx h VAL 95 Cb 0.00 0.21 -0.05 0.00 -1.52 0.00 0.00 31.29 29.93 1ukx h VAL 95 CO 0.00 0.11 0.28 -0.55 0.02 0.00 0.00 177.57 177.43 1ukx h ASN 96 N 0.58 0.40 0.57 0.57 7.08 -1.51 -1.03 115.58 122.23 1ukx h ASN 96 Ca 0.35 0.03 -0.03 0.00 -3.08 0.00 0.00 56.30 53.57 1ukx h ASN 96 Cb 0.37 -0.04 0.01 0.00 -2.08 0.00 0.00 38.32 36.58 1ukx h ASN 96 CO -0.27 0.27 -0.27 0.25 -2.08 0.00 0.00 177.43 175.32 1ukx h LEU 97 N 0.54 -0.65 -0.95 6.14 6.46 -1.57 -1.93 115.31 123.35 1ukx h LEU 97 Ca 0.25 -0.04 -0.06 0.00 -0.12 0.00 0.00 57.88 57.91 1ukx h LEU 97 Cb 0.17 0.17 -0.02 0.00 -0.73 0.00 0.00 40.66 40.25 1ukx h LEU 97 CO -0.18 -0.33 0.09 0.25 -0.62 0.00 0.00 178.44 177.65 1ukx h LEU 98 N -0.97 0.82 -0.38 2.25 5.85 -1.04 -0.63 115.31 121.21 1ukx h LEU 98 Ca -0.08 -0.17 -0.02 0.00 0.84 0.00 0.00 57.88 58.45 1ukx h LEU 98 Cb 0.65 -0.21 -0.02 0.00 0.37 0.00 0.00 40.66 41.45 1ukx h LEU 98 CO 0.13 0.82 0.15 0.50 -0.34 0.00 0.00 178.44 179.71 1ukx h LYS 99 N 0.82 0.57 -1.00 1.25 3.64 -1.09 0.47 116.57 121.24 1ukx h LYS 99 Ca 0.17 -0.10 0.07 0.00 -1.27 0.00 0.00 60.65 59.52 1ukx h LYS 99 Cb 0.36 -0.09 -0.07 0.00 -0.41 0.00 0.00 32.23 32.02 1ukx h LYS 99 CO 0.01 0.55 0.64 0.77 -2.27 0.00 0.00 179.45 179.14 1ukx h SER 100 N 0.47 1.01 -0.24 4.20 0.02 -0.78 -0.97 113.55 117.27 1ukx h SER 100 Ca 0.13 0.02 -0.04 0.00 -0.84 0.00 0.00 61.79 61.05 1ukx h SER 100 Cb 0.19 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 62.52 1ukx h SER 100 CO -0.01 0.63 -0.01 0.45 -1.14 0.00 0.00 176.83 176.75 1ukx h HIS 101 N 1.14 0.47 -0.85 3.45 3.86 -0.57 -2.46 115.15 120.19 1ukx h HIS 101 Ca 0.44 -0.09 -0.01 0.00 -1.16 0.00 0.00 60.37 59.55 1ukx h HIS 101 Cb 0.22 -0.12 -0.04 0.00 1.06 0.00 0.00 27.41 28.53 1ukx h HIS 101 CO -0.00 0.61 0.47 -0.07 0.86 0.00 0.00 177.93 179.80 1ukx h LEU 102 N 0.19 1.05 -1.42 2.43 3.38 -0.55 0.02 115.31 120.41 1ukx h LEU 102 Ca 0.07 -0.08 -0.06 0.00 0.09 0.00 0.00 57.88 57.89 1ukx h LEU 102 Cb 0.43 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.91 1ukx h LEU 102 CO 0.01 0.83 -0.28 -0.33 0.09 0.00 0.00 178.44 178.77 1ukx h GLU 103 N 1.18 0.00 0.03 1.13 5.08 -1.10 -1.10 114.58 119.79 1ukx h GLU 103 Ca 0.30 0.00 -0.11 0.00 -1.00 0.00 0.00 59.36 58.55 1ukx h GLU 103 Cb 0.01 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.27 1ukx h GLU 103 CO -0.05 0.28 -0.46 1.05 -1.00 0.00 0.00 179.01 178.83 1ukx h GLU 104 N 0.00 0.26 -0.60 2.33 4.11 -0.72 -3.32 114.58 116.64 1ukx h GLU 104 Ca -0.00 -0.32 0.12 0.00 0.07 0.00 0.00 59.36 59.23 1ukx h GLU 104 Cb 0.58 0.10 -0.09 0.00 0.50 0.00 0.00 28.75 29.84 1ukx h GLU 104 CO 0.04 1.05 0.08 1.25 0.07 0.00 0.00 179.01 181.50 1ukx h LEU 105 N -0.39 -0.10 -0.72 3.06 5.85 -0.99 -1.46 115.31 120.57 1ukx h LEU 105 Ca -0.06 0.13 0.14 0.00 0.84 0.00 0.00 57.88 58.92 1ukx h LEU 105 Cb 1.23 0.20 -0.10 0.00 0.37 0.00 0.00 40.66 42.36 1ukx h LEU 105 CO 0.09 -0.04 0.24 0.00 -0.34 0.00 0.00 178.44 178.39 1ukx h ALA 106 N 1.51 0.97 -0.79 1.25 0.00 -1.29 -0.49 119.26 120.41 1ukx h ALA 106 Ca 0.32 0.13 -0.03 0.00 0.00 0.00 0.00 54.91 55.33 1ukx h ALA 106 Cb 0.49 0.14 -0.04 0.00 0.00 0.00 0.00 17.79 18.38 1ukx h ALA 106 CO -0.45 -0.26 0.37 0.87 0.00 0.00 0.00 179.25 179.79 1ukx h LYS 107 N 0.36 1.14 -0.60 0.00 6.56 -1.36 -1.92 116.57 120.76 1ukx h LYS 107 Ca 0.40 -0.17 -0.02 0.00 -1.06 0.00 0.00 60.65 59.80 1ukx h LYS 107 Cb 0.62 -0.21 -0.03 0.00 -0.57 0.00 0.00 32.23 32.05 1ukx h LYS 107 CO -0.43 0.88 0.31 0.87 -2.06 0.00 0.00 179.45 179.02 1ukx h LYS 108 N 1.13 0.85 -0.03 3.15 1.57 -1.01 -2.86 116.57 119.37 1ukx h LYS 108 Ca 0.27 -0.11 0.00 0.00 -1.87 0.00 0.00 60.65 58.94 1ukx h LYS 108 Cb 0.12 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.27 1ukx h LYS 108 CO -0.03 0.67 0.00 1.04 -0.57 0.00 0.00 179.45 180.55 1ukx n GLN 109 N -4.55 1.43 -1.83 3.15 1.13 -0.73 -4.93 117.38 111.06 1ukx n GLN 109 Ca 0.04 -0.64 -0.39 0.00 -1.94 0.00 0.00 57.00 54.07 1ukx n GLN 109 Cb 0.10 -1.46 0.03 0.00 0.11 0.00 0.00 30.24 29.02 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 0.65 3.21 0.00 0.00 0.00 -1.20 -5.04 105.19 102.81 1ukx n GLY 111 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.10 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 -1.52 0.00 -2.85 1.61 0.28 -1.17 -4.88 120.64 112.11 1ukx n GLU 112 Ca 0.00 0.00 -0.44 0.00 -0.16 0.00 0.00 57.16 56.56 1ukx n GLU 112 Cb 0.00 0.00 0.00 0.00 1.43 0.00 0.00 31.44 32.87 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 0.00 4.23 0.38 3.84 0.24 -1.26 -4.78 118.33 120.97 1ukx n VAL 113 Ca 0.00 -4.62 0.07 0.00 -2.04 0.00 0.00 64.34 57.74 1ukx n VAL 113 Cb 0.00 -2.45 0.29 0.00 -1.47 0.00 0.00 33.84 30.22 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 5.76 0.04 -0.30 7.34 0.00 -1.26 -3.39 117.12 125.30 1ukx n MET 114 Ca 0.38 0.34 0.09 0.00 0.00 0.00 0.00 57.70 58.51 1ukx n MET 114 Cb 0.42 -1.58 0.25 0.00 0.00 0.00 0.00 33.22 32.31 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 0.68 -0.48 3.17 2.04 -1.98 -0.16 117.51 120.78 1ukx h ILE 115 Ca 0.00 -0.20 -0.02 0.00 1.00 0.00 0.00 64.86 65.64 1ukx h ILE 115 Cb 0.21 0.03 -0.02 0.00 -0.74 0.00 0.00 36.82 36.30 1ukx h ILE 115 CO 0.00 0.11 0.23 -0.26 0.00 0.00 0.00 178.15 178.23 1ukx h PHE 116 N 0.59 0.70 -0.65 1.37 0.04 -1.99 -1.83 116.94 115.17 1ukx h PHE 116 Ca 0.49 -0.04 -0.03 0.00 2.80 0.00 0.00 57.97 61.19 1ukx h PHE 116 Cb 0.75 -0.22 -0.03 0.00 2.20 0.00 0.00 35.95 38.65 1ukx h PHE 116 CO -0.09 0.56 0.28 1.49 -0.60 0.00 0.00 178.31 179.94 1ukx h GLU 117 N 0.64 0.94 0.04 1.51 4.22 -1.46 -1.19 114.58 119.28 1ukx h GLU 117 Ca 0.17 -0.14 -0.00 0.00 0.08 0.00 0.00 59.36 59.46 1ukx h GLU 117 Cb 0.12 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.21 1ukx h GLU 117 CO -0.02 0.75 -0.02 -0.07 -2.18 0.00 0.00 179.01 177.47 1ukx h LEU 118 N 0.93 -0.04 0.21 1.64 3.38 -0.27 0.11 115.31 121.27 1ukx h LEU 118 Ca 0.22 -0.14 0.01 0.00 0.09 0.00 0.00 57.88 58.06 1ukx h LEU 118 Cb 0.15 0.01 -0.04 0.00 0.09 0.00 0.00 40.66 40.87 1ukx h LEU 118 CO -0.02 0.12 -0.44 0.00 0.09 0.00 0.00 178.44 178.18 1ukx h ALA 119 N 0.76 -0.84 -0.63 1.53 0.00 -1.38 -2.84 119.26 115.86 1ukx h ALA 119 Ca -0.00 -0.10 0.10 0.00 0.00 0.00 0.00 54.91 54.90 1ukx h ALA 119 Cb 0.18 0.71 -0.08 0.00 0.00 0.00 0.00 17.79 18.60 1ukx h ALA 119 CO 0.01 -1.03 0.22 0.45 0.00 0.00 0.00 179.25 178.90 1ukx h HIS 120 N -0.73 0.39 -0.28 0.00 3.86 -0.90 -0.80 115.15 116.68 1ukx h HIS 120 Ca -0.00 0.03 0.03 0.00 -1.16 0.00 0.00 60.37 59.27 1ukx h HIS 120 Cb 0.72 -0.08 -0.03 0.00 1.06 0.00 0.00 27.41 29.08 1ukx h HIS 120 CO -0.34 0.08 0.11 1.25 0.86 0.00 0.00 177.93 179.89 1ukx h HIS 121 N 0.40 0.20 -0.70 2.45 6.17 -0.80 -2.02 115.15 120.84 1ukx h HIS 121 Ca 0.32 0.01 -0.01 0.00 0.71 0.00 0.00 60.37 61.40 1ukx h HIS 121 Cb 0.42 -0.05 -0.03 0.00 2.52 0.00 0.00 27.41 30.27 1ukx h HIS 121 CO -0.18 0.09 0.40 0.28 0.71 0.00 0.00 177.93 179.23 1ukx h VAL 122 N 0.24 1.21 0.00 5.26 2.07 -1.08 -0.97 116.25 122.98 1ukx h VAL 122 Ca 0.12 -0.51 0.00 0.00 0.82 0.00 0.00 66.70 67.13 1ukx h VAL 122 Cb 0.08 0.28 0.00 0.00 -1.52 0.00 0.00 31.29 30.13 1ukx h VAL 122 CO -0.12 0.23 0.00 0.00 0.02 0.00 0.00 177.57 177.70 1ukx n GLN 123 N -4.51 0.06 -0.06 1.57 6.02 -0.39 -0.58 117.38 119.50 1ukx n GLN 123 Ca 0.06 0.40 -0.22 0.00 -0.01 0.00 0.00 57.00 57.24 1ukx n GLN 123 Cb 0.08 -1.65 -0.13 0.00 1.02 0.00 0.00 30.24 29.56 1ukx n GLN 123 CO 0.00 0.00 0.00 0.43 -1.01 0.00 0.00 177.06 176.48 1ukx n SER 124 N -1.78 2.03 -0.18 1.08 7.64 -0.83 -3.97 113.62 117.61 1ukx n SER 124 Ca 0.02 0.18 -0.11 0.00 1.01 0.00 0.00 58.87 59.96 1ukx n SER 124 Cb 0.12 -0.77 0.01 0.00 -1.01 0.00 0.00 64.21 62.56 1ukx n SER 124 CO 0.00 0.00 0.00 0.15 -3.01 0.00 0.00 175.04 172.18 1ukx h PHE 125 N -0.26 1.17 -0.33 1.43 3.57 -0.42 -2.97 116.94 119.12 1ukx h PHE 125 Ca -0.48 -0.26 0.03 0.00 3.53 0.00 0.00 57.97 60.79 1ukx h PHE 125 Cb 1.82 -0.28 -0.03 0.00 2.79 0.00 0.00 35.95 40.25 1ukx h PHE 125 CO 0.05 1.09 0.16 -0.07 -2.23 0.00 0.00 178.31 177.31 1ukx h LEU 126 N 0.90 0.22 -0.81 0.59 3.38 -1.08 -0.02 115.31 118.49 1ukx h LEU 126 Ca 0.13 0.02 0.00 0.00 0.09 0.00 0.00 57.88 58.12 1ukx h LEU 126 Cb 0.73 -0.02 -0.04 0.00 0.09 0.00 0.00 40.66 41.42 1ukx h LEU 126 CO 0.06 0.17 0.52 0.28 0.09 0.00 0.00 178.44 179.55 1ukx h SER 127 N 0.33 0.95 -0.70 -0.43 0.02 -1.75 -0.73 113.55 111.24 1ukx h SER 127 Ca 0.14 -0.04 0.00 0.00 -0.84 0.00 0.00 61.79 61.05 1ukx h SER 127 Cb 0.07 -0.24 -0.03 0.00 0.14 0.00 0.00 62.40 62.33 1ukx h SER 127 CO -0.11 0.71 0.46 -0.08 -1.14 0.00 0.00 176.83 176.67 1ukx h GLU 128 N 1.11 0.93 -0.18 3.45 4.81 -1.20 0.37 114.58 123.87 1ukx h GLU 128 Ca 0.29 -0.06 0.00 0.00 -0.13 0.00 0.00 59.36 59.46 1ukx h GLU 128 Cb -0.09 -0.21 0.00 0.00 0.63 0.00 0.00 28.75 29.09 1ukx h GLU 128 CO -0.06 0.62 0.00 1.58 -0.73 0.00 0.00 179.01 180.42 1ukx n HIS 129 N -4.42 0.22 -0.09 0.92 -0.00 -0.10 -4.38 115.22 107.37 1ukx n HIS 129 Ca 0.07 -0.11 -0.19 0.00 0.46 0.00 0.00 57.72 57.96 1ukx n HIS 129 Cb 0.04 0.00 -0.06 0.00 -0.12 0.00 0.00 29.99 29.85 1ukx n HIS 129 CO 0.00 0.00 0.00 -1.71 0.46 0.00 0.00 176.34 175.09 1ukx n ASN 130 N 0.62 1.33 -3.55 0.26 2.85 -0.33 -4.92 115.26 111.53 1ukx n ASN 130 Ca 0.17 0.20 -0.17 0.00 -0.11 0.00 0.00 54.58 54.67 1ukx n ASN 130 Cb 0.41 -0.50 -0.02 0.00 1.24 0.00 0.00 39.78 40.90 1ukx n ASN 130 CO 0.00 0.00 0.00 0.29 -2.11 0.00 0.00 177.26 175.44 1ukx n LYS 131 N -3.74 -0.85 0.08 1.20 5.02 0.03 -4.89 118.16 115.00 1ukx n LYS 131 Ca -0.35 -0.08 -0.04 0.00 -2.02 0.00 0.00 58.31 55.82 1ukx n LYS 131 Cb 0.75 -1.18 -0.02 0.00 -0.02 0.00 0.00 35.03 34.56 1ukx n LYS 131 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 1ukx h SER 132 N 0.07 -0.22 -2.21 4.39 0.87 -1.96 -3.51 113.55 110.98 1ukx h SER 132 Ca -0.31 0.01 0.01 0.00 -1.23 0.00 0.00 61.79 60.27 1ukx h SER 132 Cb 0.63 0.06 0.00 0.00 -0.44 0.00 0.00 62.40 62.64 1ukx h SER 132 CO 0.28 0.08 0.24 0.61 -0.53 0.00 0.00 176.83 177.51 1ukx n GLY 133 N 0.91 1.20 3.48 5.77 0.00 -1.26 -5.17 105.19 110.11 1ukx n GLY 133 Ca -0.03 -1.15 -0.30 0.00 0.00 0.00 0.00 46.02 44.54 1ukx n GLY 133 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1ukx s PRO 134 N -2.05 -1.67 -1.33 1.61 0.04 -1.26 -4.91 135.00 125.43 1ukx s PRO 134 Ca 0.12 0.20 -0.13 0.00 0.04 0.00 0.00 61.00 61.23 1ukx s PRO 134 Cb -0.03 -1.52 0.11 0.00 0.04 0.00 0.00 34.50 33.10 1ukx s PRO 134 CO 0.07 -4.06 1.89 0.45 0.04 0.00 0.00 177.00 175.38 1ukx n SER 135 N -5.06 4.70 -4.58 6.66 2.88 -1.26 -4.79 113.62 112.18 1ukx n SER 135 Ca 0.10 -2.97 -0.28 0.00 -1.33 0.00 0.00 58.87 54.39 1ukx n SER 135 Cb 0.59 -1.60 -0.06 0.00 -0.75 0.00 0.00 64.21 62.39 1ukx n SER 135 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1ukx s SER 136 N 2.54 5.12 0.00 -3.46 0.01 -1.26 -4.94 113.70 111.71 1ukx s SER 136 Ca 0.45 -1.53 0.18 0.00 1.31 0.00 0.00 55.95 56.36 1ukx s SER 136 Cb 0.08 -2.58 1.07 0.00 0.21 0.00 0.00 66.02 64.79 1ukx s SER 136 CO -0.01 -2.95 1.47 0.61 0.41 0.00 0.00 173.24 172.76