#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 0.73 -0.84 1.61 0.01 -1.26 -5.09 113.70 108.86 1ukx s SER 2 Ca 0.00 0.08 0.01 0.00 1.31 0.00 0.00 55.95 57.35 1ukx s SER 2 Cb 0.00 -0.09 0.21 0.00 0.21 0.00 0.00 66.02 66.35 1ukx s SER 2 CO 0.00 -0.21 0.74 -1.20 0.41 0.00 0.00 173.24 172.99 1ukx n SER 3 N 4.90 3.98 -0.11 2.44 7.64 -1.26 -5.01 113.62 126.20 1ukx n SER 3 Ca -0.12 -3.19 0.00 0.00 1.01 0.00 0.00 58.87 56.57 1ukx n SER 3 Cb 0.50 -0.96 -0.00 0.00 -1.01 0.00 0.00 64.21 62.74 1ukx n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1ukx n GLY 4 N 2.05 -2.05 2.38 0.23 0.00 -1.26 -5.08 105.19 101.46 1ukx n GLY 4 Ca 0.22 -1.41 -0.04 0.00 0.00 0.00 0.00 46.02 44.79 1ukx n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1ukx n SER 5 N 0.13 -1.84 -3.97 1.61 7.64 -1.26 -5.12 113.62 110.82 1ukx n SER 5 Ca 0.00 1.08 -0.10 0.00 1.01 0.00 0.00 58.87 60.86 1ukx n SER 5 Cb 0.02 -4.38 -0.11 0.00 -1.01 0.00 0.00 64.21 58.72 1ukx n SER 5 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1ukx s SER 6 N -0.68 0.25 0.42 6.43 0.01 -1.26 -5.11 113.70 113.76 1ukx s SER 6 Ca -0.19 -0.43 -0.24 0.00 1.31 0.00 0.00 55.95 56.41 1ukx s SER 6 Cb 0.01 0.08 -0.08 0.00 0.21 0.00 0.00 66.02 66.24 1ukx s SER 6 CO 0.63 -0.25 1.13 -0.83 0.41 0.00 0.00 173.24 174.34 1ukx s GLY 7 N -1.24 2.80 -0.48 3.44 0.00 -1.26 -4.17 107.32 106.41 1ukx s GLY 7 Ca -0.13 0.88 -0.01 0.00 0.00 0.00 0.00 44.72 45.46 1ukx s GLY 7 CO -0.01 1.36 0.34 1.03 0.00 0.00 0.00 173.10 175.82 1ukx n MET 8 N -0.14 -0.86 -0.97 2.90 0.00 -1.26 -4.92 117.12 111.88 1ukx n MET 8 Ca 0.05 0.38 -0.33 0.00 0.00 0.00 0.00 57.70 57.81 1ukx n MET 8 Cb 0.48 -1.23 0.13 0.00 0.00 0.00 0.00 33.22 32.60 1ukx n MET 8 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 175.97 174.06 1ukx n GLU 9 N -1.80 -0.03 -1.35 0.03 4.07 -1.26 -4.88 120.64 115.42 1ukx n GLU 9 Ca -0.18 0.06 -0.39 0.00 -0.06 0.00 0.00 57.16 56.59 1ukx n GLU 9 Cb 0.39 -2.29 -0.03 0.00 -0.06 0.00 0.00 31.44 29.45 1ukx n GLU 9 CO 0.00 0.00 0.00 -1.13 -0.06 0.00 0.00 177.13 175.94 1ukx n SER 10 N -2.97 8.57 -0.29 4.31 3.41 -1.26 -4.67 113.62 120.72 1ukx n SER 10 Ca 0.12 -2.60 0.09 0.00 -0.26 0.00 0.00 58.87 56.22 1ukx n SER 10 Cb 0.51 -1.56 0.25 0.00 -0.26 0.00 0.00 64.21 63.15 1ukx n SER 10 CO 0.00 0.00 0.00 1.88 -0.16 0.00 0.00 175.04 176.76 1ukx h TYR 11 N 5.02 0.66 -0.63 7.33 0.05 -1.90 -1.29 116.97 126.22 1ukx h TYR 11 Ca 0.86 0.04 0.10 0.00 0.05 0.00 0.00 58.73 59.78 1ukx h TYR 11 Cb 0.29 -0.16 -0.04 0.00 1.01 0.00 0.00 36.73 37.83 1ukx h TYR 11 CO 1.86 0.06 0.42 0.77 -1.05 0.00 0.00 178.16 180.22 1ukx h SER 12 N 0.49 0.41 0.24 3.88 0.02 -1.86 -0.55 113.55 116.19 1ukx h SER 12 Ca 0.49 0.01 -0.01 0.00 -0.84 0.00 0.00 61.79 61.44 1ukx h SER 12 Cb 0.81 -0.08 0.00 0.00 0.14 0.00 0.00 62.40 63.28 1ukx h SER 12 CO -0.44 0.25 -0.12 1.56 -1.14 0.00 0.00 176.83 176.94 1ukx h GLN 13 N 0.46 -0.31 -0.93 3.45 1.08 -1.62 -1.15 115.11 116.09 1ukx h GLN 13 Ca 0.29 0.02 0.03 0.00 -1.45 0.00 0.00 58.65 57.55 1ukx h GLN 13 Cb 0.52 0.07 -0.05 0.00 -0.05 0.00 0.00 27.48 27.97 1ukx h GLN 13 CO -0.09 -0.07 0.60 0.00 -0.95 0.00 0.00 178.83 178.33 1ukx h ARG 14 N -0.52 1.13 0.48 1.46 3.08 -1.35 0.11 114.38 118.77 1ukx h ARG 14 Ca -0.03 -0.07 -0.02 0.00 0.07 0.00 0.00 59.98 59.93 1ukx h ARG 14 Cb 0.39 -0.26 0.00 0.00 0.08 0.00 0.00 29.97 30.19 1ukx h ARG 14 CO 0.05 0.75 -0.23 1.96 -1.07 0.00 0.00 179.97 181.43 1ukx h GLN 15 N 1.17 -0.62 -0.70 0.04 4.20 -1.03 -1.94 115.11 116.22 1ukx h GLN 15 Ca 0.37 0.04 0.04 0.00 0.06 0.00 0.00 58.65 59.17 1ukx h GLN 15 Cb 0.00 0.14 -0.05 0.00 0.30 0.00 0.00 27.48 27.88 1ukx h GLN 15 CO -0.12 -0.38 0.42 0.22 -0.67 0.00 0.00 178.83 178.30 1ukx h ASP 16 N -0.72 0.66 -0.60 1.46 3.58 -0.94 -1.62 116.42 118.25 1ukx h ASP 16 Ca -0.07 0.01 0.10 0.00 0.42 0.00 0.00 57.03 57.50 1ukx h ASP 16 Cb 0.53 -0.13 -0.08 0.00 1.72 0.00 0.00 39.33 41.38 1ukx h ASP 16 CO 0.11 0.45 0.17 0.45 -2.88 0.00 0.00 179.24 177.54 1ukx h HIS 17 N 0.80 0.29 0.00 0.28 3.86 -0.72 -1.53 115.15 118.13 1ukx h HIS 17 Ca 0.30 0.03 -0.18 0.00 -1.16 0.00 0.00 60.37 59.36 1ukx h HIS 17 Cb 0.10 -0.04 -0.03 0.00 1.06 0.00 0.00 27.41 28.50 1ukx h HIS 17 CO -0.05 0.03 -0.86 1.49 0.86 0.00 0.00 177.93 179.39 1ukx h GLU 18 N 0.32 0.00 -0.20 2.45 4.57 -0.61 -1.28 114.58 119.84 1ukx h GLU 18 Ca 0.31 0.00 -0.00 0.00 -1.18 0.00 0.00 59.36 58.49 1ukx h GLU 18 Cb 0.42 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.00 1ukx h GLU 18 CO -0.35 0.86 0.12 -0.07 -1.18 0.00 0.00 179.01 178.39 1ukx h LEU 19 N 0.00 0.24 -0.87 1.64 3.38 -0.97 0.26 115.31 118.99 1ukx h LEU 19 Ca -0.01 -0.04 0.04 0.00 0.09 0.00 0.00 57.88 57.96 1ukx h LEU 19 Cb 1.60 -0.06 -0.05 0.00 0.09 0.00 0.00 40.66 42.24 1ukx h LEU 19 CO 0.11 0.20 0.56 1.56 0.09 0.00 0.00 178.44 180.96 1ukx h GLN 20 N 0.25 1.04 -0.21 1.13 4.20 -1.17 -2.60 115.11 117.75 1ukx h GLN 20 Ca 0.07 -0.06 -0.10 0.00 0.06 0.00 0.00 58.65 58.62 1ukx h GLN 20 Cb 0.01 -0.24 -0.01 0.00 0.30 0.00 0.00 27.48 27.54 1ukx h GLN 20 CO -0.01 0.69 -0.31 0.00 -0.67 0.00 0.00 178.83 178.53 1ukx h ALA 21 N 1.36 1.08 -0.19 3.87 0.00 -0.56 -2.85 119.26 121.96 1ukx h ALA 21 Ca 0.35 -0.37 -0.07 0.00 0.00 0.00 0.00 54.91 54.82 1ukx h ALA 21 Cb 0.02 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 1ukx h ALA 21 CO -0.12 0.57 -0.18 -0.07 0.00 0.00 0.00 179.25 179.45 1ukx h LEU 22 N 0.37 0.32 -1.10 0.00 3.38 -0.14 -0.91 115.31 117.23 1ukx h LEU 22 Ca 0.05 -0.08 0.00 0.00 0.09 0.00 0.00 57.88 57.94 1ukx h LEU 22 Cb 0.73 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 41.39 1ukx h LEU 22 CO 0.06 0.52 0.00 -0.08 0.09 0.00 0.00 178.44 179.03 1ukx h GLU 23 N 0.30 0.00 0.02 1.13 4.81 -1.25 0.41 114.58 120.00 1ukx h GLU 23 Ca 0.05 0.00 -0.33 0.00 -0.13 0.00 0.00 59.36 58.95 1ukx h GLU 23 Cb 0.50 0.00 -0.05 0.00 0.63 0.00 0.00 28.75 29.83 1ukx h GLU 23 CO 0.03 0.00 -1.99 0.00 -0.73 0.00 0.00 179.01 176.32 1ukx n ALA 24 N -1.95 1.40 0.01 2.92 0.00 -0.53 -3.09 120.51 119.27 1ukx n ALA 24 Ca 0.01 -0.92 -0.21 0.00 0.00 0.00 0.00 53.44 52.33 1ukx n ALA 24 Cb 0.28 -0.59 -0.14 0.00 0.00 0.00 0.00 19.45 19.00 1ukx n ALA 24 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.50 176.61 1ukx n ILE 25 N -3.05 1.78 -0.03 0.00 2.08 -0.46 -4.73 119.36 114.95 1ukx n ILE 25 Ca -0.26 -0.67 -0.04 0.00 0.56 0.00 0.00 62.75 62.34 1ukx n ILE 25 Cb 1.08 -1.70 -0.01 0.00 -0.75 0.00 0.00 39.64 38.25 1ukx n ILE 25 CO 0.00 0.00 0.00 -1.22 0.56 0.00 0.00 176.55 175.89 1ukx n TYR 26 N -3.46 0.00 0.00 1.39 4.01 0.08 -5.05 117.16 114.13 1ukx n TYR 26 Ca -0.31 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.43 1ukx n TYR 26 Cb 1.05 -0.24 0.00 0.00 -0.31 0.00 0.00 39.34 39.83 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 2.21 2.04 0.09 2.72 0.00 -0.87 -4.10 105.19 107.28 1ukx n GLY 27 Ca -0.07 -0.21 0.06 0.00 0.00 0.00 0.00 46.02 45.80 1ukx n GLY 27 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1ukx n SER 28 N 4.87 0.68 0.25 1.61 7.64 -1.26 -3.42 113.62 123.99 1ukx n SER 28 Ca 0.00 0.28 0.13 0.00 1.01 0.00 0.00 58.87 60.29 1ukx n SER 28 Cb 0.00 0.60 0.59 0.00 -1.01 0.00 0.00 64.21 64.39 1ukx n SER 28 CO 0.00 0.00 0.00 0.44 -3.01 0.00 0.00 175.04 172.47 1ukx h ASP 29 N 0.00 0.00 -3.37 6.43 5.19 -1.89 -3.42 116.42 119.36 1ukx h ASP 29 Ca -0.09 0.00 -0.56 0.00 -0.62 0.00 0.00 57.03 55.76 1ukx h ASP 29 Cb 1.29 0.00 -0.05 0.00 0.18 0.00 0.00 39.33 40.76 1ukx h ASP 29 CO 0.02 0.12 0.08 0.12 -3.12 0.00 0.00 179.24 176.47 1ukx s PHE 30 N -3.74 3.67 -0.10 4.55 5.36 -1.22 -0.61 117.98 125.90 1ukx s PHE 30 Ca 0.00 1.32 0.01 0.00 -0.96 0.00 0.00 56.93 57.30 1ukx s PHE 30 Cb 0.10 -2.75 0.02 0.00 -0.34 0.00 0.00 43.02 40.05 1ukx s PHE 30 CO 0.59 0.24 -0.11 -0.65 -1.46 0.00 0.00 175.22 173.83 1ukx s GLN 31 N 0.18 1.70 0.25 10.12 -0.21 -0.17 -4.79 119.66 126.73 1ukx s GLN 31 Ca 0.36 -0.36 -0.30 0.00 0.02 0.00 0.00 55.36 55.08 1ukx s GLN 31 Cb -0.19 -1.57 -0.09 0.00 1.00 0.00 0.00 33.01 32.16 1ukx s GLN 31 CO 0.20 -0.13 1.05 0.16 -2.12 0.00 0.00 175.29 174.44 1ukx s ASP 32 N 1.21 7.39 -0.26 5.90 1.47 -1.26 -0.67 116.67 130.45 1ukx s ASP 32 Ca -0.04 2.13 0.14 0.00 1.18 0.00 0.00 52.55 55.96 1ukx s ASP 32 Cb -0.14 -2.62 0.47 0.00 -0.34 0.00 0.00 42.92 40.29 1ukx s ASP 32 CO -0.03 -0.06 1.17 0.18 0.68 0.00 0.00 175.17 177.10 1ukx n LEU 33 N 1.50 3.43 -4.00 2.11 4.77 -0.09 -4.93 117.00 119.79 1ukx n LEU 33 Ca -0.01 -3.96 -0.10 0.00 -0.03 0.00 0.00 56.01 51.91 1ukx n LEU 33 Cb 0.46 -0.08 -0.06 0.00 -2.33 0.00 0.00 43.42 41.40 1ukx n LEU 33 CO 0.53 1.61 0.05 0.00 -1.33 0.00 0.00 177.39 178.25 1ukx s ARG 34 N -3.43 1.35 -0.13 3.23 1.04 -1.26 -4.50 118.95 115.26 1ukx s ARG 34 Ca 0.41 -1.25 -0.20 0.00 -1.04 0.00 0.00 55.73 53.64 1ukx s ARG 34 Cb 0.38 0.41 -0.04 0.00 -2.04 0.00 0.00 34.95 33.66 1ukx s ARG 34 CO -0.01 -0.52 0.58 -1.25 -0.04 0.00 0.00 175.30 174.06 1ukx s PRO 35 N -4.01 4.33 0.75 3.89 0.04 -1.26 -5.03 135.00 133.70 1ukx s PRO 35 Ca 0.22 0.61 -0.09 0.00 0.04 0.00 0.00 61.00 61.78 1ukx s PRO 35 Cb 0.02 -3.48 0.07 0.00 0.04 0.00 0.00 34.50 31.15 1ukx s PRO 35 CO 0.06 0.02 1.09 0.16 0.04 0.00 0.00 177.00 178.37 1ukx s ASP 36 N 0.84 4.69 0.00 6.66 -4.77 -1.26 -5.00 116.67 117.83 1ukx s ASP 36 Ca 0.30 0.61 0.00 0.00 -3.30 0.00 0.00 52.55 50.16 1ukx s ASP 36 Cb -0.16 -1.20 0.00 0.00 -1.09 0.00 0.00 42.92 40.47 1ukx s ASP 36 CO 0.13 -1.73 0.00 0.00 0.70 0.00 0.00 175.17 174.27 1ukx n ALA 37 N -3.10 0.00 -0.03 2.11 0.00 -1.26 -4.96 120.51 113.27 1ukx n ALA 37 Ca 0.08 0.00 -0.15 0.00 0.00 0.00 0.00 53.44 53.37 1ukx n ALA 37 Cb 0.61 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 19.97 1ukx n ALA 37 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ukx h ARG 38 N 0.00 0.43 -2.80 0.00 -0.00 -2.02 -3.39 114.38 106.59 1ukx h ARG 38 Ca 0.00 -0.34 -0.72 0.00 -0.50 0.00 0.00 59.98 58.42 1ukx h ARG 38 Cb 0.00 0.07 -0.07 0.00 0.00 0.00 0.00 29.97 29.97 1ukx h ARG 38 CO 0.00 0.97 2.90 0.41 0.00 0.00 0.00 179.97 184.25 1ukx n GLY 39 N 0.68 4.87 3.18 0.04 0.00 -1.26 -4.89 105.19 107.81 1ukx n GLY 39 Ca -0.08 -1.86 -0.11 0.00 0.00 0.00 0.00 46.02 43.97 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 0.08 0.90 0.44 1.61 0.52 -1.26 -5.14 118.95 116.09 1ukx s ARG 40 Ca 0.59 -1.39 -0.22 0.00 -0.52 0.00 0.00 55.73 54.18 1ukx s ARG 40 Cb 0.18 -0.15 -0.11 0.00 0.52 0.00 0.00 34.95 35.39 1ukx s ARG 40 CO -0.08 -0.08 0.71 1.55 0.02 0.00 0.00 175.30 177.42 1ukx n VAL 41 N -0.09 2.14 -2.35 3.52 3.14 -1.26 -4.92 118.33 118.51 1ukx n VAL 41 Ca -0.10 -0.50 -0.42 0.00 -2.96 0.00 0.00 64.34 60.35 1ukx n VAL 41 Cb 0.62 -0.77 -0.03 0.00 -1.06 0.00 0.00 33.84 32.60 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 -1.82 4.31 0.30 1.45 6.06 -1.26 -4.99 118.95 122.99 1ukx s ARG 42 Ca 0.65 1.80 -0.10 0.00 -2.50 0.00 0.00 55.73 55.57 1ukx s ARG 42 Cb -0.57 -3.60 0.01 0.00 0.06 0.00 0.00 34.95 30.85 1ukx s ARG 42 CO 0.57 -0.54 0.52 -1.83 -2.50 0.00 0.00 175.30 171.52 1ukx s GLU 43 N 2.49 1.75 -0.10 5.12 -1.05 -1.26 -5.14 118.70 120.52 1ukx s GLU 43 Ca 0.59 -1.44 -0.30 0.00 -0.15 0.00 0.00 54.97 53.68 1ukx s GLU 43 Cb -0.27 0.48 -0.03 0.00 -0.44 0.00 0.00 34.13 33.87 1ukx s GLU 43 CO 0.23 -0.74 1.32 -1.25 0.95 0.00 0.00 175.26 175.76 1ukx s PRO 44 N -3.49 4.26 -0.99 -4.83 0.05 -1.26 -4.97 135.00 123.78 1ukx s PRO 44 Ca 0.24 1.78 -0.23 0.00 0.05 0.00 0.00 61.00 62.83 1ukx s PRO 44 Cb -0.01 -3.71 0.01 0.00 0.05 0.00 0.00 34.50 30.85 1ukx s PRO 44 CO 0.13 -0.64 1.64 -1.25 0.05 0.00 0.00 177.00 176.93 1ukx s PRO 45 N 3.06 3.22 0.33 0.56 0.04 -1.17 -4.89 135.00 136.15 1ukx s PRO 45 Ca 0.59 -0.85 -0.27 0.00 0.04 0.00 0.00 61.00 60.51 1ukx s PRO 45 Cb -0.25 -5.26 -0.09 0.00 0.04 0.00 0.00 34.50 28.94 1ukx s PRO 45 CO 0.20 -2.65 1.05 -2.00 0.04 0.00 0.00 177.00 173.64 1ukx s GLU 46 N 5.70 4.45 0.17 4.56 2.12 -1.26 -4.45 118.70 129.98 1ukx s GLU 46 Ca 0.55 1.61 -0.00 0.00 0.36 0.00 0.00 54.97 57.49 1ukx s GLU 46 Cb -0.02 -2.89 -0.04 0.00 0.26 0.00 0.00 34.13 31.43 1ukx s GLU 46 CO -0.06 0.10 0.07 0.96 -0.54 0.00 0.00 175.26 175.78 1ukx s ILE 47 N -1.41 0.24 -0.21 -3.70 -4.36 -0.55 -0.91 121.20 110.30 1ukx s ILE 47 Ca 0.50 -1.95 -0.05 0.00 -0.26 0.00 0.00 60.65 58.90 1ukx s ILE 47 Cb -0.26 -2.21 0.08 0.00 1.25 0.00 0.00 42.46 41.31 1ukx s ILE 47 CO 0.33 -0.32 0.12 0.21 0.24 0.00 0.00 174.94 175.51 1ukx s ASN 48 N -3.12 2.62 -0.28 4.36 2.47 0.15 -2.56 114.94 118.59 1ukx s ASN 48 Ca 0.29 -0.80 -0.10 0.00 0.42 0.00 0.00 52.86 52.67 1ukx s ASN 48 Cb 0.07 -0.21 -0.05 0.00 -1.45 0.00 0.00 41.25 39.61 1ukx s ASN 48 CO 0.06 -0.38 0.17 -0.76 -3.72 0.00 0.00 177.10 172.47 1ukx s LEU 49 N 2.15 3.94 0.12 3.21 1.43 -0.13 -1.00 118.68 128.39 1ukx s LEU 49 Ca 0.05 -0.04 -0.29 0.00 -1.03 0.00 0.00 54.13 52.82 1ukx s LEU 49 Cb -0.16 -2.09 -0.06 0.00 0.03 0.00 0.00 46.19 43.91 1ukx s LEU 49 CO -0.18 -0.05 0.92 -0.69 0.23 0.00 0.00 176.35 176.58 1ukx s VAL 50 N 1.74 4.48 -0.02 -1.59 1.01 0.22 -0.68 120.40 125.55 1ukx s VAL 50 Ca 0.07 1.99 -0.00 0.00 0.00 0.00 0.00 61.98 64.04 1ukx s VAL 50 Cb -0.16 -4.28 0.03 0.00 0.00 0.00 0.00 36.38 31.97 1ukx s VAL 50 CO 0.10 0.36 0.03 -0.76 0.00 0.00 0.00 175.10 174.83 1ukx s LEU 51 N -0.21 1.11 0.30 3.92 1.43 -0.52 -4.83 118.68 119.88 1ukx s LEU 51 Ca 0.44 0.04 0.09 0.00 -1.03 0.00 0.00 54.13 53.68 1ukx s LEU 51 Cb -0.23 -0.06 -0.06 0.00 0.03 0.00 0.00 46.19 45.87 1ukx s LEU 51 CO 0.29 -0.12 -0.11 -0.31 0.23 0.00 0.00 176.35 176.32 1ukx s TYR 52 N 1.03 2.20 0.29 0.29 1.51 -1.26 -1.19 117.35 120.22 1ukx s TYR 52 Ca -0.09 -0.52 -0.29 0.00 -1.01 0.00 0.00 57.07 55.16 1ukx s TYR 52 Cb -0.12 -1.17 -0.10 0.00 -0.11 0.00 0.00 41.96 40.46 1ukx s TYR 52 CO -0.03 0.52 1.26 -1.25 -1.11 0.00 0.00 175.55 174.94 1ukx s PRO 53 N -3.62 4.43 0.37 -1.71 0.04 -1.26 -4.48 135.00 128.76 1ukx s PRO 53 Ca 0.30 2.08 -0.25 0.00 0.04 0.00 0.00 61.00 63.17 1ukx s PRO 53 Cb 0.01 -3.13 -0.13 0.00 0.04 0.00 0.00 34.50 31.29 1ukx s PRO 53 CO 0.14 -0.11 0.85 1.04 0.04 0.00 0.00 177.00 178.96 1ukx n GLN 54 N 1.33 1.05 0.00 4.56 6.02 -1.20 -2.36 117.38 126.79 1ukx n GLN 54 Ca 0.01 0.37 0.00 0.00 -0.01 0.00 0.00 57.00 57.38 1ukx n GLN 54 Cb 0.43 -1.77 0.00 0.00 1.02 0.00 0.00 30.24 29.92 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 1.41 3.01 3.09 1.08 0.00 -1.26 -4.84 105.19 107.68 1ukx n GLY 55 Ca 0.11 -0.28 -0.36 0.00 0.00 0.00 0.00 46.02 45.48 1ukx n GLY 55 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1ukx s LEU 56 N 0.00 5.23 -1.27 0.99 1.43 -0.99 -5.00 118.68 119.07 1ukx s LEU 56 Ca 0.00 -2.90 -0.16 0.00 -1.03 0.00 0.00 54.13 50.04 1ukx s LEU 56 Cb 0.00 -1.85 -0.02 0.00 0.03 0.00 0.00 46.19 44.35 1ukx s LEU 56 CO 0.00 -0.36 2.15 0.00 0.23 0.00 0.00 176.35 178.37 1ukx n ALA 57 N 3.43 4.92 -1.53 4.21 0.00 -1.26 -3.78 120.51 126.49 1ukx n ALA 57 Ca 0.08 -3.72 -0.18 0.00 0.00 0.00 0.00 53.44 49.62 1ukx n ALA 57 Cb 0.38 -3.57 -0.08 0.00 0.00 0.00 0.00 19.45 16.18 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 4.22 1.72 3.03 0.00 0.00 -1.26 -4.93 105.19 107.97 1ukx n GLY 58 Ca 0.51 -0.17 -0.33 0.00 0.00 0.00 0.00 46.02 46.04 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 -3.53 2.08 0.00 1.61 -6.30 -1.25 -4.85 118.70 106.46 1ukx s GLU 59 Ca 0.00 -2.36 0.00 0.00 -2.50 0.00 0.00 54.97 50.11 1ukx s GLU 59 Cb 0.00 -3.46 0.00 0.00 0.00 0.00 0.00 34.13 30.67 1ukx s GLU 59 CO 0.00 -1.10 0.00 0.39 0.02 0.00 0.00 175.26 174.57 1ukx n GLU 60 N 3.62 0.00 -0.98 4.30 -0.58 -1.26 -4.76 120.64 120.98 1ukx n GLU 60 Ca 0.05 0.00 0.13 0.00 -0.42 0.00 0.00 57.16 56.92 1ukx n GLU 60 Cb 0.37 0.00 -0.03 0.00 -0.57 0.00 0.00 31.44 31.20 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 -5.01 118.33 114.91 1ukx n VAL 61 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.30 1ukx n VAL 61 Cb 0.00 -0.33 0.00 0.00 -1.47 0.00 0.00 33.84 32.04 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 -3.31 0.00 -1.91 6.34 4.02 -1.26 -4.99 117.16 116.05 1ukx n TYR 62 Ca 0.01 0.00 -0.33 0.00 -0.01 0.00 0.00 57.90 57.57 1ukx n TYR 62 Cb 0.44 0.00 0.03 0.00 -0.02 0.00 0.00 39.34 39.79 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 3.46 -0.30 -0.72 -7.23 -1.26 -4.41 120.40 109.94 1ukx s VAL 63 Ca 0.00 0.70 -0.31 0.00 -1.81 0.00 0.00 61.98 60.56 1ukx s VAL 63 Cb 0.00 -3.22 0.19 0.00 0.56 0.00 0.00 36.38 33.91 1ukx s VAL 63 CO 0.00 -0.40 1.39 0.00 -0.31 0.00 0.00 175.10 175.78 1ukx s GLN 64 N -4.02 0.02 0.02 4.82 -2.07 -1.26 -4.26 119.66 112.91 1ukx s GLN 64 Ca 0.66 0.00 -0.03 0.00 -1.82 0.00 0.00 55.36 54.18 1ukx s GLN 64 Cb -0.19 0.01 -0.02 0.00 -1.09 0.00 0.00 33.01 31.72 1ukx s GLN 64 CO 0.39 -0.01 0.03 0.54 -1.32 0.00 0.00 175.29 174.92 1ukx s VAL 65 N -1.17 0.12 -0.32 3.63 0.11 -0.33 -0.34 120.40 122.11 1ukx s VAL 65 Ca 0.10 -0.98 -0.19 0.00 -2.93 0.00 0.00 61.98 57.98 1ukx s VAL 65 Cb -0.01 -0.52 -0.01 0.00 -1.53 0.00 0.00 36.38 34.31 1ukx s VAL 65 CO -0.08 -0.54 0.59 -1.61 -3.33 0.00 0.00 175.10 170.13 1ukx s GLU 66 N -1.87 3.83 -0.20 1.54 2.02 0.17 -1.44 118.70 122.74 1ukx s GLU 66 Ca -0.12 0.16 -0.17 0.00 0.02 0.00 0.00 54.97 54.86 1ukx s GLU 66 Cb -0.06 -3.75 -0.04 0.00 0.10 0.00 0.00 34.13 30.38 1ukx s GLU 66 CO -0.02 -0.58 0.46 -1.17 0.02 0.00 0.00 175.26 173.97 1ukx s LEU 67 N 2.53 4.15 -0.10 1.80 0.20 0.14 -0.60 118.68 126.80 1ukx s LEU 67 Ca 0.23 0.60 0.03 0.00 0.69 0.00 0.00 54.13 55.68 1ukx s LEU 67 Cb -0.15 -2.62 0.01 0.00 -0.43 0.00 0.00 46.19 43.00 1ukx s LEU 67 CO 0.12 -0.14 -0.20 -0.60 -0.29 0.00 0.00 176.35 175.25 1ukx s ARG 68 N 1.51 2.61 0.03 1.98 6.06 0.02 -0.95 118.95 130.21 1ukx s ARG 68 Ca 0.22 -0.72 -0.01 0.00 -2.50 0.00 0.00 55.73 52.71 1ukx s ARG 68 Cb -0.15 -2.04 -0.02 0.00 0.06 0.00 0.00 34.95 32.79 1ukx s ARG 68 CO 0.09 0.09 -0.00 0.08 -2.50 0.00 0.00 175.30 173.06 1ukx s VAL 69 N 0.55 0.15 0.00 7.11 1.01 -1.06 -1.94 120.40 126.22 1ukx s VAL 69 Ca -0.15 -1.21 0.00 0.00 0.00 0.00 0.00 61.98 60.61 1ukx s VAL 69 Cb -0.17 -0.77 0.00 0.00 0.00 0.00 0.00 36.38 35.45 1ukx s VAL 69 CO 0.05 -0.67 0.00 2.29 0.00 0.00 0.00 175.10 176.77 1ukx n LYS 70 N 0.99 2.18 -1.76 2.72 2.85 -1.26 -1.48 118.16 122.40 1ukx n LYS 70 Ca -0.20 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.06 1ukx n LYS 70 Cb 0.57 -0.82 0.00 0.00 -0.65 0.00 0.00 35.03 34.13 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 -1.23 1.74 0.00 0.00 0.04 -1.26 -4.64 135.00 129.65 1ukx s PRO 72 Ca 0.00 1.38 0.00 0.00 0.04 0.00 0.00 61.00 62.42 1ukx s PRO 72 Cb 0.00 -1.82 0.00 0.00 0.04 0.00 0.00 34.50 32.72 1ukx s PRO 72 CO 0.00 -2.06 0.39 -0.35 0.04 0.00 0.00 177.00 175.02 1ukx n PRO 73 N -3.73 0.76 0.00 0.56 -0.04 -1.26 -2.49 135.00 128.80 1ukx n PRO 73 Ca 0.11 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.57 1ukx n PRO 73 Cb 0.52 -1.36 0.00 0.00 -0.04 0.00 0.00 33.50 32.62 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 -1.65 0.52 -2.24 -1.26 -4.91 114.28 104.84 1ukx n THR 74 Ca 0.00 0.00 -0.40 0.00 -2.27 0.00 0.00 64.05 61.38 1ukx n THR 74 Cb 0.18 0.16 0.02 0.00 -2.10 0.00 0.00 70.33 68.59 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 -0.48 1.48 0.39 4.78 4.19 -1.04 -1.03 117.16 125.45 1ukx n TYR 75 Ca 0.00 0.50 0.03 0.00 3.31 0.00 0.00 57.90 61.74 1ukx n TYR 75 Cb 0.00 -2.27 0.14 0.00 0.49 0.00 0.00 39.34 37.71 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 -0.23 2.33 -0.29 2.98 -0.04 -1.26 -4.77 135.00 133.72 1ukx n PRO 76 Ca 0.09 -1.10 0.12 0.00 -0.04 0.00 0.00 63.50 62.57 1ukx n PRO 76 Cb 0.41 -1.73 0.28 0.00 -0.04 0.00 0.00 33.50 32.42 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 1.42 0.17 -3.16 3.54 1.82 -1.44 -3.36 116.42 115.42 1ukx h ASP 77 Ca 0.00 0.17 -0.47 0.00 -0.39 0.00 0.00 57.03 56.33 1ukx h ASP 77 Cb 0.98 0.19 -0.14 0.00 0.68 0.00 0.00 39.33 41.03 1ukx h ASP 77 CO 0.16 -0.06 -0.64 0.54 -1.61 0.00 0.00 179.24 177.63 1ukx s VAL 78 N -5.93 1.39 0.38 2.25 0.11 -1.26 -4.82 120.40 112.52 1ukx s VAL 78 Ca -0.12 -2.06 -0.27 0.00 -2.93 0.00 0.00 61.98 56.61 1ukx s VAL 78 Cb 0.25 -2.58 -0.09 0.00 -1.53 0.00 0.00 36.38 32.43 1ukx s VAL 78 CO 0.77 -0.18 1.26 0.68 -3.33 0.00 0.00 175.10 174.30 1ukx s VAL 79 N -3.17 2.82 0.71 2.04 -7.23 -1.26 -4.27 120.40 110.03 1ukx s VAL 79 Ca 0.32 0.75 -0.11 0.00 -1.81 0.00 0.00 61.98 61.13 1ukx s VAL 79 Cb 0.06 -3.45 0.01 0.00 0.56 0.00 0.00 36.38 33.57 1ukx s VAL 79 CO 0.13 0.12 1.07 -2.16 -0.31 0.00 0.00 175.10 173.95 1ukx s PRO 80 N -2.09 2.86 0.64 4.82 0.04 -1.26 -4.85 135.00 135.16 1ukx s PRO 80 Ca 0.54 0.80 -0.13 0.00 0.04 0.00 0.00 61.00 62.25 1ukx s PRO 80 Cb -0.36 -1.99 -0.02 0.00 0.04 0.00 0.00 34.50 32.17 1ukx s PRO 80 CO 0.47 -1.11 1.05 -1.21 0.04 0.00 0.00 177.00 176.24 1ukx s GLU 81 N -5.12 3.16 -0.04 4.56 0.41 -1.26 -5.01 118.70 115.40 1ukx s GLU 81 Ca 0.58 1.04 0.01 0.00 -0.41 0.00 0.00 54.97 56.19 1ukx s GLU 81 Cb -0.13 -2.02 0.02 0.00 -1.78 0.00 0.00 34.13 30.22 1ukx s GLU 81 CO 0.54 -0.92 -0.03 0.42 -0.49 0.00 0.00 175.26 174.78 1ukx s ILE 82 N -2.81 0.47 0.05 -1.63 1.01 -1.26 -4.62 121.20 112.41 1ukx s ILE 82 Ca 0.60 -0.07 0.07 0.00 0.00 0.00 0.00 60.65 61.25 1ukx s ILE 82 Cb -0.14 -0.51 -0.03 0.00 0.01 0.00 0.00 42.46 41.79 1ukx s ILE 82 CO 0.47 0.21 -0.20 -1.81 0.00 0.00 0.00 174.94 173.61 1ukx s ASP 83 N 1.01 2.42 -0.16 3.58 1.01 -0.82 -5.01 116.67 118.70 1ukx s ASP 83 Ca -0.10 -0.54 -0.01 0.00 0.71 0.00 0.00 52.55 52.62 1ukx s ASP 83 Cb -0.14 -0.19 -0.01 0.00 1.01 0.00 0.00 42.92 43.59 1ukx s ASP 83 CO -0.01 0.14 -0.13 -0.76 0.21 0.00 0.00 175.17 174.63 1ukx s LEU 84 N -1.25 2.61 0.26 1.23 2.01 -1.26 -0.80 118.68 121.48 1ukx s LEU 84 Ca 0.07 -0.42 0.05 0.00 0.01 0.00 0.00 54.13 53.83 1ukx s LEU 84 Cb -0.09 -1.61 -0.06 0.00 0.01 0.00 0.00 46.19 44.45 1ukx s LEU 84 CO 0.02 0.08 -0.01 -0.54 1.01 0.00 0.00 176.35 176.91 1ukx s LYS 85 N 0.85 1.45 -1.54 1.70 1.02 0.23 -4.85 119.74 118.60 1ukx s LYS 85 Ca -0.04 -1.74 -0.04 0.00 0.02 0.00 0.00 55.97 54.17 1ukx s LYS 85 Cb -0.15 -0.84 0.04 0.00 -0.52 0.00 0.00 37.83 36.36 1ukx s LYS 85 CO -0.00 -0.06 0.28 0.09 -0.92 0.00 0.00 175.35 174.74 1ukx n ASN 86 N -0.51 -0.17 -4.55 2.83 3.02 -1.26 -0.66 115.26 113.95 1ukx n ASN 86 Ca -0.05 -1.15 -0.40 0.00 -0.03 0.00 0.00 54.58 52.95 1ukx n ASN 86 Cb 0.64 -2.24 -0.03 0.00 -0.61 0.00 0.00 39.78 37.54 1ukx n ASN 86 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1ukx s ALA 87 N -4.02 2.62 0.70 5.41 0.00 -1.26 -4.18 121.76 121.03 1ukx s ALA 87 Ca 0.15 -1.10 -0.15 0.00 0.00 0.00 0.00 51.96 50.86 1ukx s ALA 87 Cb -0.08 -4.25 0.02 0.00 0.00 0.00 0.00 23.12 18.81 1ukx s ALA 87 CO 0.95 -3.38 1.14 0.15 0.00 0.00 0.00 175.76 174.62 1ukx s LYS 88 N 6.01 2.49 0.00 0.00 1.02 0.54 -3.34 119.74 126.47 1ukx s LYS 88 Ca 0.45 1.51 0.00 0.00 0.02 0.00 0.00 55.97 57.95 1ukx s LYS 88 Cb -0.09 -1.90 0.00 0.00 -0.52 0.00 0.00 37.83 35.31 1ukx s LYS 88 CO 0.18 -1.51 0.00 0.41 -0.92 0.00 0.00 175.35 173.51 1ukx n GLY 89 N -0.23 0.97 2.50 -3.33 0.00 -1.26 -3.99 105.19 99.86 1ukx n GLY 89 Ca 0.11 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.86 1ukx n GLY 89 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1ukx n LEU 90 N 0.00 0.75 -0.36 0.99 4.77 -1.21 -5.02 117.00 116.92 1ukx n LEU 90 Ca 0.00 -4.69 -0.06 0.00 -0.03 0.00 0.00 56.01 51.22 1ukx n LEU 90 Cb 0.00 0.15 -0.04 0.00 -2.33 0.00 0.00 43.42 41.20 1ukx n LEU 90 CO 0.00 1.87 0.46 -0.24 -1.33 0.00 0.00 177.39 178.15 1ukx n SER 91 N 2.32 -0.79 -2.68 -1.43 2.88 -1.26 -4.14 113.62 108.52 1ukx n SER 91 Ca 0.26 1.56 -0.05 0.00 -1.33 0.00 0.00 58.87 59.31 1ukx n SER 91 Cb 0.45 -0.26 0.08 0.00 -0.75 0.00 0.00 64.21 63.73 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 -5.18 -1.48 0.00 -3.46 5.15 -1.26 -4.96 115.26 104.07 1ukx n ASN 92 Ca 0.05 -2.23 0.00 0.00 -0.60 0.00 0.00 54.58 51.80 1ukx n ASN 92 Cb 0.28 1.26 0.00 0.00 -0.53 0.00 0.00 39.78 40.79 1ukx n ASN 92 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 1ukx n GLU 93 N 0.14 0.00 0.00 1.20 4.71 -1.26 -4.76 120.64 120.67 1ukx n GLU 93 Ca -0.08 0.00 0.06 0.00 -0.01 0.00 0.00 57.16 57.13 1ukx n GLU 93 Cb 0.73 -0.04 0.32 0.00 -1.01 0.00 0.00 31.44 31.44 1ukx n GLU 93 CO 0.00 0.00 0.00 -1.13 0.09 0.00 0.00 177.13 176.09 1ukx n SER 94 N -1.69 0.00 0.05 1.62 3.41 -1.26 -0.31 113.62 115.44 1ukx n SER 94 Ca 0.00 0.11 -0.13 0.00 -0.26 0.00 0.00 58.87 58.58 1ukx n SER 94 Cb 0.00 -0.29 -0.07 0.00 -0.26 0.00 0.00 64.21 63.59 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 0.14 -0.72 -3.33 2.07 -1.87 -0.30 116.25 112.24 1ukx h VAL 95 Ca 0.00 0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.61 1ukx h VAL 95 Cb 0.12 0.14 -0.07 0.00 -1.52 0.00 0.00 31.29 29.96 1ukx h VAL 95 CO 0.00 0.00 0.36 0.78 0.02 0.00 0.00 177.57 178.73 1ukx h ASN 96 N -0.57 0.48 0.78 0.57 2.35 -0.96 0.48 115.58 118.70 1ukx h ASN 96 Ca 0.05 0.06 -0.04 0.00 -0.55 0.00 0.00 56.30 55.82 1ukx h ASN 96 Cb 0.66 -0.03 0.01 0.00 0.05 0.00 0.00 38.32 39.01 1ukx h ASN 96 CO -0.33 0.28 -0.38 0.25 -1.65 0.00 0.00 177.43 175.60 1ukx h LEU 97 N 0.62 -0.89 -0.99 1.61 6.46 -1.50 -1.29 115.31 119.34 1ukx h LEU 97 Ca 0.35 0.03 -0.04 0.00 -0.12 0.00 0.00 57.88 58.11 1ukx h LEU 97 Cb 0.36 0.23 -0.03 0.00 -0.73 0.00 0.00 40.66 40.49 1ukx h LEU 97 CO -0.26 -0.63 0.30 0.25 -0.62 0.00 0.00 178.44 177.47 1ukx h LEU 98 N -1.05 0.94 0.06 2.25 5.85 -0.70 -0.52 115.31 122.14 1ukx h LEU 98 Ca -0.11 -0.12 0.00 0.00 0.84 0.00 0.00 57.88 58.49 1ukx h LEU 98 Cb 0.80 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 41.58 1ukx h LEU 98 CO 0.18 0.82 -0.07 0.50 -0.34 0.00 0.00 178.44 179.53 1ukx h LYS 99 N 1.01 -0.15 -0.83 1.25 3.64 -0.76 0.90 116.57 121.63 1ukx h LYS 99 Ca 0.24 0.01 0.08 0.00 -1.27 0.00 0.00 60.65 59.71 1ukx h LYS 99 Cb 0.17 0.03 -0.06 0.00 -0.41 0.00 0.00 32.23 31.96 1ukx h LYS 99 CO -0.02 -0.10 0.54 0.77 -2.27 0.00 0.00 179.45 178.37 1ukx h SER 100 N -0.15 0.74 -0.14 4.20 0.02 -0.64 0.07 113.55 117.65 1ukx h SER 100 Ca 0.01 0.01 -0.14 0.00 -0.84 0.00 0.00 61.79 60.84 1ukx h SER 100 Cb 0.15 -0.14 0.00 0.00 0.14 0.00 0.00 62.40 62.55 1ukx h SER 100 CO -0.03 0.46 -0.44 0.45 -1.14 0.00 0.00 176.83 176.12 1ukx h HIS 101 N 0.83 0.71 -0.68 3.45 3.86 -0.28 -2.71 115.15 120.34 1ukx h HIS 101 Ca 0.37 -0.29 -0.07 0.00 -1.16 0.00 0.00 60.37 59.22 1ukx h HIS 101 Cb 0.35 -0.12 -0.03 0.00 1.06 0.00 0.00 27.41 28.67 1ukx h HIS 101 CO -0.00 1.05 0.14 -0.07 0.86 0.00 0.00 177.93 179.91 1ukx h LEU 102 N 0.17 1.06 -0.87 2.43 3.38 -0.65 0.33 115.31 121.15 1ukx h LEU 102 Ca -0.02 -0.24 0.02 0.00 0.09 0.00 0.00 57.88 57.73 1ukx h LEU 102 Cb 1.07 -0.28 -0.05 0.00 0.09 0.00 0.00 40.66 41.49 1ukx h LEU 102 CO 0.09 1.03 0.57 -0.33 0.09 0.00 0.00 178.44 179.90 1ukx h GLU 103 N 1.04 1.11 0.19 1.13 5.08 -0.93 -0.33 114.58 121.88 1ukx h GLU 103 Ca 0.21 -0.07 -0.31 0.00 -1.00 0.00 0.00 59.36 58.19 1ukx h GLU 103 Cb 0.41 -0.25 0.02 0.00 0.50 0.00 0.00 28.75 29.42 1ukx h GLU 103 CO 0.01 0.74 -1.44 0.93 -1.00 0.00 0.00 179.01 178.25 1ukx h GLU 104 N 1.15 0.41 -0.91 2.33 4.39 -1.36 -3.26 114.58 117.33 1ukx h GLU 104 Ca 0.33 -0.69 0.16 0.00 0.34 0.00 0.00 59.36 59.50 1ukx h GLU 104 Cb -0.08 0.26 -0.10 0.00 -0.10 0.00 0.00 28.75 28.73 1ukx h GLU 104 CO -0.09 1.32 0.50 1.25 -1.16 0.00 0.00 179.01 180.83 1ukx h LEU 105 N 0.11 0.62 -0.34 1.33 5.85 -0.67 -1.05 115.31 121.15 1ukx h LEU 105 Ca -0.22 0.10 0.03 0.00 0.84 0.00 0.00 57.88 58.63 1ukx h LEU 105 Cb 2.08 -0.01 -0.03 0.00 0.37 0.00 0.00 40.66 43.07 1ukx h LEU 105 CO 0.23 0.24 0.15 0.00 -0.34 0.00 0.00 178.44 178.71 1ukx h ALA 106 N 1.60 0.41 -0.18 1.25 0.00 -1.10 0.18 119.26 121.42 1ukx h ALA 106 Ca 0.51 0.03 -0.06 0.00 0.00 0.00 0.00 54.91 55.38 1ukx h ALA 106 Cb 0.76 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.52 1ukx h ALA 106 CO -0.38 -0.24 -0.17 0.87 0.00 0.00 0.00 179.25 179.33 1ukx h LYS 107 N 0.31 0.29 0.00 0.00 6.56 -1.31 -0.80 116.57 121.63 1ukx h LYS 107 Ca 0.15 -0.08 -0.06 0.00 -1.06 0.00 0.00 60.65 59.60 1ukx h LYS 107 Cb 0.09 -0.03 -0.01 0.00 -0.57 0.00 0.00 32.23 31.71 1ukx h LYS 107 CO -0.13 0.47 -0.29 0.87 -2.06 0.00 0.00 179.45 178.31 1ukx h LYS 108 N 0.27 0.00 -0.00 3.15 1.57 -0.42 -2.69 116.57 118.45 1ukx h LYS 108 Ca 0.05 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.83 1ukx h LYS 108 Cb 0.47 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.78 1ukx h LYS 108 CO 0.03 0.29 -0.40 1.04 -0.57 0.00 0.00 179.45 179.84 1ukx n GLN 109 N -3.25 0.44 -1.66 3.15 1.13 0.52 -5.00 117.38 112.70 1ukx n GLN 109 Ca 0.02 -0.26 -0.47 0.00 -1.94 0.00 0.00 57.00 54.34 1ukx n GLN 109 Cb 0.57 -1.49 -0.04 0.00 0.11 0.00 0.00 30.24 29.38 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 3.39 1.41 2.31 0.00 0.00 -1.26 -5.07 105.19 105.97 1ukx n GLY 111 Ca 0.18 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.09 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 0.48 -1.66 1.61 0.28 -1.24 -4.92 120.64 115.19 1ukx n GLU 112 Ca 0.00 -1.92 -0.45 0.00 -0.16 0.00 0.00 57.16 54.63 1ukx n GLU 112 Cb 0.00 1.85 -0.04 0.00 1.43 0.00 0.00 31.44 34.68 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 -0.40 0.66 0.20 3.84 0.24 -1.26 -4.81 118.33 116.80 1ukx n VAL 113 Ca 0.00 -0.16 0.04 0.00 -2.04 0.00 0.00 64.34 62.19 1ukx n VAL 113 Cb 0.40 -2.17 -0.06 0.00 -1.47 0.00 0.00 33.84 30.54 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 7.36 2.13 -0.17 7.34 0.00 -1.26 -4.71 117.12 127.80 1ukx n MET 114 Ca 0.22 -0.04 -0.01 0.00 0.00 0.00 0.00 57.70 57.87 1ukx n MET 114 Cb 0.37 -1.07 0.07 0.00 0.00 0.00 0.00 33.22 32.59 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 0.64 -0.18 3.17 2.04 -2.00 -1.13 117.51 120.05 1ukx h ILE 115 Ca 0.00 -0.06 0.05 0.00 1.00 0.00 0.00 64.86 65.85 1ukx h ILE 115 Cb 0.31 0.45 -0.05 0.00 -0.74 0.00 0.00 36.82 36.79 1ukx h ILE 115 CO 0.00 0.03 -0.14 -0.26 0.00 0.00 0.00 178.15 177.78 1ukx h PHE 116 N 0.17 -0.36 -0.57 1.37 -1.00 -2.00 -1.55 116.94 112.99 1ukx h PHE 116 Ca 0.27 0.02 -0.07 0.00 2.81 0.00 0.00 57.97 61.00 1ukx h PHE 116 Cb 0.39 0.19 -0.02 0.00 3.61 0.00 0.00 35.95 40.12 1ukx h PHE 116 CO -0.28 -0.21 0.07 1.49 -1.61 0.00 0.00 178.31 177.76 1ukx h GLU 117 N -0.15 0.94 0.05 1.51 4.57 -1.74 -0.49 114.58 119.26 1ukx h GLU 117 Ca 0.11 -0.24 0.02 0.00 -1.18 0.00 0.00 59.36 58.07 1ukx h GLU 117 Cb 0.32 -0.11 -0.04 0.00 -0.16 0.00 0.00 28.75 28.76 1ukx h GLU 117 CO -0.27 0.89 -0.23 -0.07 -1.18 0.00 0.00 179.01 178.15 1ukx h LEU 118 N 0.88 -0.66 -0.73 1.64 3.38 -0.66 0.16 115.31 119.32 1ukx h LEU 118 Ca 0.18 0.09 0.10 0.00 0.09 0.00 0.00 57.88 58.33 1ukx h LEU 118 Cb 0.42 0.26 -0.07 0.00 0.09 0.00 0.00 40.66 41.37 1ukx h LEU 118 CO 0.01 -0.30 0.37 0.00 0.09 0.00 0.00 178.44 178.61 1ukx h ALA 119 N 0.44 1.02 -0.74 1.53 0.00 -1.05 -1.10 119.26 119.36 1ukx h ALA 119 Ca 0.05 0.06 -0.02 0.00 0.00 0.00 0.00 54.91 54.99 1ukx h ALA 119 Cb 0.44 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 18.15 1ukx h ALA 119 CO -0.17 -0.04 0.39 1.25 0.00 0.00 0.00 179.25 180.68 1ukx h HIS 120 N 0.62 1.03 -0.51 0.00 2.76 -0.33 -2.09 115.15 116.64 1ukx h HIS 120 Ca 0.36 -0.03 -0.07 0.00 -2.20 0.00 0.00 60.37 58.43 1ukx h HIS 120 Cb 0.39 -0.33 -0.02 0.00 1.55 0.00 0.00 27.41 29.00 1ukx h HIS 120 CO -0.10 0.74 0.06 1.25 -1.30 0.00 0.00 177.93 178.57 1ukx h HIS 121 N 1.03 0.91 -0.04 5.26 6.17 -0.22 -1.10 115.15 127.15 1ukx h HIS 121 Ca 0.26 -0.14 0.03 0.00 0.71 0.00 0.00 60.37 61.24 1ukx h HIS 121 Cb 0.06 -0.25 -0.04 0.00 2.52 0.00 0.00 27.41 29.70 1ukx h HIS 121 CO 0.00 0.84 -0.19 0.28 0.71 0.00 0.00 177.93 179.57 1ukx h VAL 122 N 0.73 0.54 -0.85 5.26 2.07 -1.03 0.07 116.25 123.04 1ukx h VAL 122 Ca 0.15 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.68 1ukx h VAL 122 Cb 0.43 0.54 -0.04 0.00 -1.52 0.00 0.00 31.29 30.70 1ukx h VAL 122 CO 0.01 0.00 0.55 1.56 0.02 0.00 0.00 177.57 179.72 1ukx h GLN 123 N -0.28 1.13 -0.20 1.57 4.20 -1.00 0.15 115.11 120.68 1ukx h GLN 123 Ca 0.07 -0.08 -0.01 0.00 0.06 0.00 0.00 58.65 58.69 1ukx h GLN 123 Cb 0.38 -0.25 -0.01 0.00 0.30 0.00 0.00 27.48 27.90 1ukx h GLN 123 CO -0.21 0.76 0.08 0.77 -0.67 0.00 0.00 178.83 179.57 1ukx h SER 124 N 1.16 0.28 -0.39 1.46 0.02 -1.00 -3.10 113.55 111.99 1ukx h SER 124 Ca 0.31 -0.16 -0.16 0.00 -0.84 0.00 0.00 61.79 60.94 1ukx h SER 124 Cb -0.11 -0.07 -0.01 0.00 0.14 0.00 0.00 62.40 62.35 1ukx h SER 124 CO -0.06 0.37 -0.38 0.15 -1.14 0.00 0.00 176.83 175.76 1ukx h PHE 125 N 0.18 1.13 -0.16 3.45 3.04 -0.18 -3.25 116.94 121.15 1ukx h PHE 125 Ca 0.07 -0.34 0.04 0.00 3.98 0.00 0.00 57.97 61.72 1ukx h PHE 125 Cb 0.17 -0.24 -0.04 0.00 2.56 0.00 0.00 35.95 38.40 1ukx h PHE 125 CO -0.01 1.17 -0.10 -0.07 -2.02 0.00 0.00 178.31 177.28 1ukx h LEU 126 N 0.77 -0.34 -0.97 0.59 3.38 -0.72 -1.49 115.31 116.54 1ukx h LEU 126 Ca 0.06 0.07 0.30 0.00 0.09 0.00 0.00 57.88 58.41 1ukx h LEU 126 Cb 0.98 0.18 -0.18 0.00 0.09 0.00 0.00 40.66 41.73 1ukx h LEU 126 CO 0.10 -0.14 0.20 -1.28 0.09 0.00 0.00 178.44 177.41 1ukx h SER 127 N -0.11 -0.18 -0.06 -0.43 0.87 -1.57 -0.35 113.55 111.72 1ukx h SER 127 Ca 0.09 0.26 -0.16 0.00 -1.23 0.00 0.00 61.79 60.75 1ukx h SER 127 Cb 0.24 0.39 -0.01 0.00 -0.44 0.00 0.00 62.40 62.59 1ukx h SER 127 CO -0.22 -0.34 -0.52 -0.33 -0.53 0.00 0.00 176.83 174.89 1ukx h GLU 128 N 0.05 0.63 0.00 2.24 5.08 -1.37 -1.95 114.58 119.26 1ukx h GLU 128 Ca 0.66 -0.38 0.00 0.00 -1.00 0.00 0.00 59.36 58.63 1ukx h GLU 128 Cb 1.48 0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.76 1ukx h GLU 128 CO -0.84 1.00 0.00 0.72 -1.00 0.00 0.00 179.01 178.89 1ukx n HIS 129 N -3.98 0.53 -2.75 4.33 8.25 -0.73 -4.69 115.22 116.18 1ukx n HIS 129 Ca -0.03 0.16 -0.42 0.00 -0.26 0.00 0.00 57.72 57.16 1ukx n HIS 129 Cb 0.59 -0.75 -0.03 0.00 1.12 0.00 0.00 29.99 30.92 1ukx n HIS 129 CO 0.00 0.00 0.00 1.21 0.64 0.00 0.00 176.34 178.19 1ukx s ASN 130 N -3.87 6.50 0.00 0.41 3.04 -0.22 -4.65 114.94 116.16 1ukx s ASN 130 Ca 0.12 -1.60 0.00 0.00 0.04 0.00 0.00 52.86 51.42 1ukx s ASN 130 Cb 0.15 -2.48 0.00 0.00 -1.54 0.00 0.00 41.25 37.38 1ukx s ASN 130 CO 0.56 -1.33 0.00 0.29 -3.04 0.00 0.00 177.10 173.58 1ukx n LYS 131 N 7.78 0.00 -3.83 0.43 5.02 -1.26 -4.87 118.16 121.43 1ukx n LYS 131 Ca 0.23 0.00 -0.07 0.00 -2.02 0.00 0.00 58.31 56.45 1ukx n LYS 131 Cb 0.49 -0.26 0.02 0.00 -0.02 0.00 0.00 35.03 35.26 1ukx n LYS 131 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1ukx s SER 132 N -4.62 -0.02 0.00 4.39 0.15 -1.26 -5.18 113.70 107.16 1ukx s SER 132 Ca 0.00 -0.96 0.00 0.00 0.70 0.00 0.00 55.95 55.69 1ukx s SER 132 Cb 0.00 0.74 0.00 0.00 -1.71 0.00 0.00 66.02 65.05 1ukx s SER 132 CO 0.00 -1.46 0.00 0.61 1.20 0.00 0.00 173.24 173.59 1ukx n GLY 133 N -0.57 -0.60 0.00 9.45 0.00 -1.26 -4.97 105.19 107.24 1ukx n GLY 133 Ca -0.07 -1.11 0.00 0.00 0.00 0.00 0.00 46.02 44.85 1ukx n GLY 133 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1ukx n PRO 134 N 0.00 0.05 0.00 1.61 -0.04 -1.26 -5.10 135.00 130.26 1ukx n PRO 134 Ca 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 1ukx n PRO 134 Cb 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.46 1ukx n PRO 134 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1ukx n SER 135 N -1.59 0.00 -4.72 3.54 7.64 -1.26 -4.99 113.62 112.23 1ukx n SER 135 Ca 0.00 0.00 -0.32 0.00 1.01 0.00 0.00 58.87 59.56 1ukx n SER 135 Cb 0.00 0.00 0.12 0.00 -1.01 0.00 0.00 64.21 63.32 1ukx n SER 135 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1ukx s SER 136 N 1.00 3.82 0.00 6.43 0.01 -1.26 -5.09 113.70 118.61 1ukx s SER 136 Ca 0.00 2.10 0.00 0.00 1.31 0.00 0.00 55.95 59.36 1ukx s SER 136 Cb 0.00 -2.56 0.00 0.00 0.21 0.00 0.00 66.02 63.67 1ukx s SER 136 CO 0.00 -2.50 0.00 0.61 0.41 0.00 0.00 173.24 171.76