#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 7.50 -3.05 1.61 2.88 -1.26 -4.84 113.62 116.46 1ukx n SER 2 Ca 0.00 -2.63 -0.16 0.00 -1.33 0.00 0.00 58.87 54.75 1ukx n SER 2 Cb 0.00 -1.48 0.13 0.00 -0.75 0.00 0.00 64.21 62.11 1ukx n SER 2 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1ukx n SER 3 N 2.93 -1.19 0.00 -3.46 7.64 -1.26 -5.08 113.62 113.19 1ukx n SER 3 Ca 0.65 -0.95 0.00 0.00 1.01 0.00 0.00 58.87 59.58 1ukx n SER 3 Cb 0.46 -0.53 0.00 0.00 -1.01 0.00 0.00 64.21 63.13 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 -0.93 3.18 3.55 0.23 0.00 -1.26 -5.17 105.19 104.79 1ukx n GLY 4 Ca 0.08 -1.66 -0.09 0.00 0.00 0.00 0.00 46.02 44.36 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 0.00 -0.34 -1.52 1.61 0.15 -1.26 -5.03 113.70 107.31 1ukx s SER 5 Ca 0.00 0.19 -0.14 0.00 0.70 0.00 0.00 55.95 56.70 1ukx s SER 5 Cb 0.00 0.31 0.08 0.00 -1.71 0.00 0.00 66.02 64.70 1ukx s SER 5 CO 0.00 -0.44 1.01 -1.20 1.20 0.00 0.00 173.24 173.81 1ukx n SER 6 N 0.24 -5.01 0.00 5.45 7.64 -1.26 -4.75 113.62 115.93 1ukx n SER 6 Ca -0.08 -0.76 0.00 0.00 1.01 0.00 0.00 58.87 59.04 1ukx n SER 6 Cb 0.60 -3.99 0.00 0.00 -1.01 0.00 0.00 64.21 59.80 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 -1.73 1.73 3.57 0.23 0.00 -1.26 -5.01 105.19 102.73 1ukx n GLY 7 Ca 0.04 -2.20 -0.11 0.00 0.00 0.00 0.00 46.02 43.76 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 -1.59 1.70 0.30 1.61 0.23 -1.26 -5.01 119.30 115.27 1ukx s MET 8 Ca 0.00 -1.42 0.00 0.00 -1.03 0.00 0.00 55.69 53.24 1ukx s MET 8 Cb 0.00 0.47 0.00 0.00 -1.53 0.00 0.00 34.83 33.77 1ukx s MET 8 CO 0.00 -0.71 0.00 0.39 -2.03 0.00 0.00 175.02 172.67 1ukx n GLU 9 N -0.44 -2.12 -4.02 3.16 4.71 -1.26 -4.89 120.64 115.78 1ukx n GLU 9 Ca -0.01 1.51 -0.40 0.00 -0.01 0.00 0.00 57.16 58.25 1ukx n GLU 9 Cb 0.62 -2.64 0.02 0.00 -1.01 0.00 0.00 31.44 28.42 1ukx n GLU 9 CO 0.00 0.00 0.00 0.43 0.09 0.00 0.00 177.13 177.65 1ukx n SER 10 N -4.29 -3.55 0.28 1.62 7.64 -1.26 -4.84 113.62 109.22 1ukx n SER 10 Ca -0.01 -1.12 0.16 0.00 1.01 0.00 0.00 58.87 58.91 1ukx n SER 10 Cb 0.62 -1.36 0.93 0.00 -1.01 0.00 0.00 64.21 63.40 1ukx n SER 10 CO 0.00 0.00 0.00 1.88 -3.01 0.00 0.00 175.04 173.91 1ukx h TYR 11 N -1.77 0.00 -0.91 1.43 0.05 -1.88 0.24 116.97 114.13 1ukx h TYR 11 Ca -0.61 0.00 0.01 0.00 0.05 0.00 0.00 58.73 58.17 1ukx h TYR 11 Cb 1.21 0.00 -0.05 0.00 1.01 0.00 0.00 36.73 38.91 1ukx h TYR 11 CO 0.31 0.00 0.60 0.77 -1.05 0.00 0.00 178.16 178.79 1ukx h SER 12 N 0.00 1.05 0.53 3.88 0.02 -1.88 -1.59 113.55 115.56 1ukx h SER 12 Ca 0.02 -0.03 -0.03 0.00 -0.84 0.00 0.00 61.79 60.92 1ukx h SER 12 Cb 0.14 -0.26 0.01 0.00 0.14 0.00 0.00 62.40 62.42 1ukx h SER 12 CO -0.00 0.76 -0.25 1.56 -1.14 0.00 0.00 176.83 177.76 1ukx h GLN 13 N 1.24 -0.68 0.00 3.45 1.08 -1.30 0.81 115.11 119.70 1ukx h GLN 13 Ca 0.33 0.05 0.00 0.00 -1.45 0.00 0.00 58.65 57.58 1ukx h GLN 13 Cb -0.14 0.16 0.00 0.00 -0.05 0.00 0.00 27.48 27.44 1ukx h GLN 13 CO -0.07 -0.43 0.03 0.54 -0.95 0.00 0.00 178.83 177.95 1ukx n ARG 14 N -5.37 0.07 -0.10 1.46 1.74 -1.09 -0.85 116.66 112.51 1ukx n ARG 14 Ca -0.12 0.55 -0.17 0.00 -0.77 0.00 0.00 57.85 57.35 1ukx n ARG 14 Cb 0.31 -1.75 -0.07 0.00 -1.02 0.00 0.00 32.46 29.93 1ukx n ARG 14 CO 0.00 0.00 0.00 1.04 -1.52 0.00 0.00 177.63 177.15 1ukx n GLN 15 N -1.85 0.53 -0.10 5.56 6.02 -0.62 -4.43 117.38 122.49 1ukx n GLN 15 Ca -0.01 0.41 -0.03 0.00 -0.01 0.00 0.00 57.00 57.36 1ukx n GLN 15 Cb 0.05 -1.60 0.20 0.00 1.02 0.00 0.00 30.24 29.90 1ukx n GLN 15 CO 0.00 0.00 0.00 0.22 -1.01 0.00 0.00 177.06 176.27 1ukx h ASP 16 N -1.00 0.73 0.32 1.08 1.82 -0.15 -0.75 116.42 118.47 1ukx h ASP 16 Ca -0.28 -0.14 0.00 0.00 -0.39 0.00 0.00 57.03 56.22 1ukx h ASP 16 Cb 1.11 -0.19 0.00 0.00 0.68 0.00 0.00 39.33 40.93 1ukx h ASP 16 CO -0.17 0.75 0.00 1.57 -1.61 0.00 0.00 179.24 179.78 1ukx n HIS 17 N -4.26 0.57 -0.04 0.28 -0.00 -0.03 -1.44 115.22 110.29 1ukx n HIS 17 Ca 0.03 0.26 -0.13 0.00 0.46 0.00 0.00 57.72 58.34 1ukx n HIS 17 Cb 0.25 -0.92 -0.14 0.00 -0.12 0.00 0.00 29.99 29.06 1ukx n HIS 17 CO 0.00 0.00 0.00 -1.91 0.46 0.00 0.00 176.34 174.89 1ukx n GLU 18 N -2.05 0.68 0.15 1.57 4.07 -0.32 -4.11 120.64 120.62 1ukx n GLU 18 Ca 0.01 0.21 -0.14 0.00 -0.06 0.00 0.00 57.16 57.17 1ukx n GLU 18 Cb 0.12 -1.68 -0.08 0.00 -0.06 0.00 0.00 31.44 29.73 1ukx n GLU 18 CO 0.00 0.00 0.00 -0.07 -0.06 0.00 0.00 177.13 177.00 1ukx h LEU 19 N 0.02 -0.28 -1.52 4.31 3.38 -0.87 0.22 115.31 120.57 1ukx h LEU 19 Ca -0.41 -0.07 0.04 0.00 0.09 0.00 0.00 57.88 57.53 1ukx h LEU 19 Cb 2.06 0.07 -0.03 0.00 0.09 0.00 0.00 40.66 42.85 1ukx h LEU 19 CO 0.05 -0.10 0.36 1.56 0.09 0.00 0.00 178.44 180.41 1ukx h GLN 20 N -0.44 0.60 -0.35 1.13 4.20 -1.70 -0.26 115.11 118.29 1ukx h GLN 20 Ca -0.03 -0.04 -0.14 0.00 0.06 0.00 0.00 58.65 58.50 1ukx h GLN 20 Cb 0.33 -0.13 -0.01 0.00 0.30 0.00 0.00 27.48 27.97 1ukx h GLN 20 CO 0.05 0.40 -0.34 0.00 -0.67 0.00 0.00 178.83 178.27 1ukx h ALA 21 N 1.68 0.51 -0.59 3.87 0.00 -1.62 -1.65 119.26 121.47 1ukx h ALA 21 Ca 0.22 -0.43 -0.02 0.00 0.00 0.00 0.00 54.91 54.69 1ukx h ALA 21 Cb 0.12 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 17.77 1ukx h ALA 21 CO -0.06 0.57 0.29 -0.07 0.00 0.00 0.00 179.25 179.98 1ukx h LEU 22 N 0.63 0.74 -0.51 0.00 3.38 0.46 -0.96 115.31 119.05 1ukx h LEU 22 Ca 0.06 -0.07 -0.09 0.00 0.09 0.00 0.00 57.88 57.87 1ukx h LEU 22 Cb 0.92 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 41.47 1ukx h LEU 22 CO 0.08 0.62 -0.04 -0.08 0.09 0.00 0.00 178.44 179.11 1ukx h GLU 23 N 0.82 0.93 -0.28 1.13 4.81 -0.98 0.78 114.58 121.78 1ukx h GLU 23 Ca 0.21 -0.32 -0.09 0.00 -0.13 0.00 0.00 59.36 59.03 1ukx h GLU 23 Cb 0.07 -0.07 -0.01 0.00 0.63 0.00 0.00 28.75 29.36 1ukx h GLU 23 CO -0.03 0.97 -0.21 0.00 -0.73 0.00 0.00 179.01 179.01 1ukx h ALA 24 N 0.92 1.11 0.05 2.92 0.00 -0.54 -0.36 119.26 123.36 1ukx h ALA 24 Ca 0.14 -0.33 -0.00 0.00 0.00 0.00 0.00 54.91 54.72 1ukx h ALA 24 Cb 0.58 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.24 1ukx h ALA 24 CO 0.03 0.55 -0.02 0.82 0.00 0.00 0.00 179.25 180.63 1ukx h ILE 25 N 0.47 0.00 0.12 0.00 1.08 -1.13 -3.43 117.51 114.63 1ukx h ILE 25 Ca 0.07 -0.42 -0.36 0.00 -0.39 0.00 0.00 64.86 63.76 1ukx h ILE 25 Cb 0.63 0.00 -0.02 0.00 -3.07 0.00 0.00 36.82 34.36 1ukx h ILE 25 CO 0.04 0.00 -1.96 1.88 -0.69 0.00 0.00 178.15 177.43 1ukx h TYR 26 N -0.49 0.48 -0.69 1.37 0.05 -0.83 -3.48 116.97 113.39 1ukx h TYR 26 Ca -0.01 -0.35 -0.18 0.00 0.05 0.00 0.00 58.73 58.24 1ukx h TYR 26 Cb 0.05 -0.02 -0.07 0.00 1.01 0.00 0.00 36.73 37.70 1ukx h TYR 26 CO 0.01 1.74 -0.16 0.41 -1.05 0.00 0.00 178.16 179.10 1ukx n GLY 27 N 1.96 0.84 0.66 3.88 0.00 -0.15 -4.01 105.19 108.37 1ukx n GLY 27 Ca -0.30 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.72 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 -0.47 0.00 0.19 1.61 7.64 -1.26 -4.94 113.62 116.38 1ukx n SER 28 Ca -0.09 0.00 0.03 0.00 1.01 0.00 0.00 58.87 59.82 1ukx n SER 28 Cb 0.46 0.16 0.38 0.00 -1.01 0.00 0.00 64.21 64.21 1ukx n SER 28 CO 0.00 0.00 0.00 -2.24 -3.01 0.00 0.00 175.04 169.79 1ukx h ASP 29 N 0.00 0.00 -3.57 6.43 2.03 -1.88 -3.42 116.42 116.02 1ukx h ASP 29 Ca 0.00 0.00 -0.56 0.00 -0.73 0.00 0.00 57.03 55.74 1ukx h ASP 29 Cb 0.00 0.00 -0.07 0.00 -0.83 0.00 0.00 39.33 38.43 1ukx h ASP 29 CO 0.00 0.35 0.93 0.12 -1.03 0.00 0.00 179.24 179.61 1ukx s PHE 30 N -4.20 2.76 -0.40 4.15 5.36 -1.26 -3.22 117.98 121.17 1ukx s PHE 30 Ca -0.03 0.61 -0.11 0.00 -0.96 0.00 0.00 56.93 56.44 1ukx s PHE 30 Cb 0.14 -4.45 0.04 0.00 -0.34 0.00 0.00 43.02 38.42 1ukx s PHE 30 CO 0.72 -1.36 0.24 -1.14 -1.46 0.00 0.00 175.22 172.22 1ukx s GLN 31 N 4.58 2.78 -0.55 10.12 0.74 -0.59 -4.95 119.66 131.79 1ukx s GLN 31 Ca 0.46 -1.20 -0.25 0.00 0.05 0.00 0.00 55.36 54.42 1ukx s GLN 31 Cb -0.07 -3.79 0.04 0.00 1.10 0.00 0.00 33.01 30.29 1ukx s GLN 31 CO 0.30 -0.80 0.99 0.34 -0.55 0.00 0.00 175.29 175.57 1ukx s ASP 32 N 1.79 6.37 0.07 6.67 2.15 -1.26 -1.66 116.67 130.80 1ukx s ASP 32 Ca 0.02 -0.24 -0.09 0.00 0.43 0.00 0.00 52.55 52.68 1ukx s ASP 32 Cb -0.21 -2.46 -0.28 0.00 -0.30 0.00 0.00 42.92 39.68 1ukx s ASP 32 CO 0.06 -1.26 1.12 -0.07 -0.17 0.00 0.00 175.17 174.85 1ukx h LEU 33 N 11.12 0.62 -9.21 -1.34 3.38 -1.68 -3.45 115.31 114.76 1ukx h LEU 33 Ca -0.26 -0.62 -0.71 0.00 0.09 0.00 0.00 57.88 56.38 1ukx h LEU 33 Cb 1.07 -0.20 0.03 0.00 0.09 0.00 0.00 40.66 41.65 1ukx h LEU 33 CO 1.10 1.47 0.75 -2.11 0.09 0.00 0.00 178.44 179.74 1ukx n ARG 34 N -3.65 1.24 -1.20 1.13 1.85 -1.22 -5.02 116.66 109.78 1ukx n ARG 34 Ca -0.11 0.45 -0.29 0.00 -1.00 0.00 0.00 57.85 56.90 1ukx n ARG 34 Cb 1.01 -2.13 0.19 0.00 -1.05 0.00 0.00 32.46 30.48 1ukx n ARG 34 CO 0.00 0.00 0.00 -1.25 -0.01 0.00 0.00 177.63 176.37 1ukx s PRO 35 N 2.38 0.01 -0.24 2.89 0.04 -1.26 -5.05 135.00 133.76 1ukx s PRO 35 Ca 0.92 0.29 0.02 0.00 0.04 0.00 0.00 61.00 62.28 1ukx s PRO 35 Cb -1.00 -1.71 0.06 0.00 0.04 0.00 0.00 34.50 31.89 1ukx s PRO 35 CO 0.57 -2.96 -0.10 0.34 0.04 0.00 0.00 177.00 174.89 1ukx s ASP 36 N -3.68 4.13 -0.05 6.66 -1.08 -1.26 -5.07 116.67 116.31 1ukx s ASP 36 Ca 0.67 -1.25 -0.16 0.00 -0.52 0.00 0.00 52.55 51.29 1ukx s ASP 36 Cb -0.15 -1.43 0.03 0.00 -1.46 0.00 0.00 42.92 39.91 1ukx s ASP 36 CO 0.57 -0.18 0.37 0.00 0.52 0.00 0.00 175.17 176.44 1ukx s ALA 37 N 1.21 -0.93 -0.18 3.66 0.00 -1.26 -5.09 121.76 119.17 1ukx s ALA 37 Ca -0.07 0.63 -0.29 0.00 0.00 0.00 0.00 51.96 52.24 1ukx s ALA 37 Cb -0.19 -0.13 -0.02 0.00 0.00 0.00 0.00 23.12 22.78 1ukx s ALA 37 CO -0.06 -0.25 1.48 1.03 0.00 0.00 0.00 175.76 177.96 1ukx s ARG 38 N -0.89 4.01 0.00 0.00 3.00 -1.26 -2.00 118.95 121.81 1ukx s ARG 38 Ca -0.10 1.70 0.00 0.00 0.00 0.00 0.00 55.73 57.34 1ukx s ARG 38 Cb -0.04 -3.93 0.00 0.00 0.00 0.00 0.00 34.95 30.98 1ukx s ARG 38 CO 0.04 -1.02 0.00 0.41 0.00 0.00 0.00 175.30 174.72 1ukx n GLY 39 N 4.23 2.45 7.00 -3.53 0.00 -1.26 -5.01 105.19 109.06 1ukx n GLY 39 Ca 0.17 -0.57 0.00 0.00 0.00 0.00 0.00 46.02 45.61 1ukx n GLY 39 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1ukx n ARG 40 N 0.00 0.00 0.00 1.61 5.12 -0.85 -2.75 116.66 119.79 1ukx n ARG 40 Ca 0.00 0.00 0.11 0.00 -1.93 0.00 0.00 57.85 56.03 1ukx n ARG 40 Cb 0.00 0.00 0.54 0.00 -1.16 0.00 0.00 32.46 31.84 1ukx n ARG 40 CO 0.00 0.00 0.00 1.33 -1.93 0.00 0.00 177.63 177.03 1ukx n VAL 41 N -0.44 0.33 -2.21 1.55 0.24 -1.26 -4.98 118.33 111.56 1ukx n VAL 41 Ca 0.00 0.08 0.00 0.00 -2.04 0.00 0.00 64.34 62.38 1ukx n VAL 41 Cb 0.00 -0.73 0.00 0.00 -1.47 0.00 0.00 33.84 31.64 1ukx n VAL 41 CO 0.00 0.00 0.00 -1.14 -2.14 0.00 0.00 176.83 173.55 1ukx n ARG 42 N -1.29 -3.54 -4.14 7.34 3.00 -1.11 -5.14 116.66 111.78 1ukx n ARG 42 Ca 0.10 2.56 -0.12 0.00 -0.00 0.00 0.00 57.85 60.39 1ukx n ARG 42 Cb 0.17 -3.32 -0.08 0.00 0.00 0.00 0.00 32.46 29.23 1ukx n ARG 42 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.63 175.80 1ukx s GLU 43 N -0.40 1.41 0.66 -0.14 -1.05 -1.26 -5.17 118.70 112.75 1ukx s GLU 43 Ca 0.00 -1.56 -0.11 0.00 -0.15 0.00 0.00 54.97 53.15 1ukx s GLU 43 Cb 0.00 0.35 -0.01 0.00 -0.44 0.00 0.00 34.13 34.03 1ukx s GLU 43 CO 0.00 -0.52 1.05 -1.25 0.95 0.00 0.00 175.26 175.49 1ukx s PRO 44 N -3.96 3.24 -1.14 -4.83 0.04 -1.26 -4.97 135.00 122.12 1ukx s PRO 44 Ca 0.33 0.80 -0.21 0.00 0.04 0.00 0.00 61.00 61.96 1ukx s PRO 44 Cb 0.04 -2.04 0.01 0.00 0.04 0.00 0.00 34.50 32.55 1ukx s PRO 44 CO 0.13 -0.84 1.74 -1.25 0.04 0.00 0.00 177.00 176.82 1ukx s PRO 45 N -5.14 3.33 -0.09 0.56 0.04 -1.11 -4.89 135.00 127.70 1ukx s PRO 45 Ca 0.57 -1.33 -0.30 0.00 0.04 0.00 0.00 61.00 59.98 1ukx s PRO 45 Cb -0.12 -5.35 -0.03 0.00 0.04 0.00 0.00 34.50 29.04 1ukx s PRO 45 CO 0.54 -2.81 1.21 -2.00 0.04 0.00 0.00 177.00 173.98 1ukx s GLU 46 N 5.35 4.32 0.10 4.56 2.12 -1.25 -4.33 118.70 129.57 1ukx s GLU 46 Ca 0.58 1.65 -0.01 0.00 0.36 0.00 0.00 54.97 57.55 1ukx s GLU 46 Cb 0.00 -3.61 -0.04 0.00 0.26 0.00 0.00 34.13 30.74 1ukx s GLU 46 CO 0.03 -0.51 0.01 0.96 -0.54 0.00 0.00 175.26 175.21 1ukx s ILE 47 N 2.55 0.24 -0.04 -3.70 -5.25 -0.33 -1.63 121.20 113.04 1ukx s ILE 47 Ca 0.55 -1.88 -0.01 0.00 -0.99 0.00 0.00 60.65 58.32 1ukx s ILE 47 Cb -0.23 -1.83 0.03 0.00 2.95 0.00 0.00 42.46 43.38 1ukx s ILE 47 CO 0.20 -0.70 0.08 0.21 -1.79 0.00 0.00 174.94 172.94 1ukx s ASN 48 N -3.01 0.20 0.01 4.36 2.47 -0.67 -2.05 114.94 116.25 1ukx s ASN 48 Ca 0.17 0.15 0.09 0.00 0.42 0.00 0.00 52.86 53.69 1ukx s ASN 48 Cb 0.07 0.03 -0.02 0.00 -1.45 0.00 0.00 41.25 39.88 1ukx s ASN 48 CO -0.03 -0.16 -0.26 -0.76 -3.72 0.00 0.00 177.10 172.17 1ukx s LEU 49 N 1.34 2.12 -0.37 3.21 1.43 0.09 -1.55 118.68 124.95 1ukx s LEU 49 Ca -0.06 -0.53 0.02 0.00 -1.03 0.00 0.00 54.13 52.52 1ukx s LEU 49 Cb -0.12 -1.32 0.11 0.00 0.03 0.00 0.00 46.19 44.89 1ukx s LEU 49 CO -0.04 0.29 0.14 -0.69 0.23 0.00 0.00 176.35 176.27 1ukx s VAL 50 N -0.71 1.55 0.12 -1.59 1.01 -1.20 -0.88 120.40 118.70 1ukx s VAL 50 Ca 0.11 -2.13 0.08 0.00 0.00 0.00 0.00 61.98 60.04 1ukx s VAL 50 Cb -0.10 -2.13 -0.04 0.00 0.00 0.00 0.00 36.38 34.11 1ukx s VAL 50 CO 0.01 -0.72 -0.20 -0.76 0.00 0.00 0.00 175.10 173.43 1ukx s LEU 51 N 0.92 2.35 0.08 3.92 1.43 -1.22 -4.81 118.68 121.35 1ukx s LEU 51 Ca 0.13 -0.75 -0.00 0.00 -1.03 0.00 0.00 54.13 52.48 1ukx s LEU 51 Cb -0.20 -0.85 -0.04 0.00 0.03 0.00 0.00 46.19 45.13 1ukx s LEU 51 CO -0.12 0.02 -0.02 -0.31 0.23 0.00 0.00 176.35 176.15 1ukx s TYR 52 N -1.50 0.68 0.79 0.29 1.51 -1.26 -3.47 117.35 114.40 1ukx s TYR 52 Ca 0.09 -1.06 -0.11 0.00 -1.01 0.00 0.00 57.07 54.98 1ukx s TYR 52 Cb -0.08 -0.44 0.07 0.00 -0.11 0.00 0.00 41.96 41.39 1ukx s TYR 52 CO 0.05 -0.35 1.09 -1.25 -1.11 0.00 0.00 175.55 173.98 1ukx s PRO 53 N -3.92 2.11 0.00 -1.71 0.04 -1.26 -4.35 135.00 125.91 1ukx s PRO 53 Ca 0.12 0.87 0.00 0.00 0.04 0.00 0.00 61.00 62.03 1ukx s PRO 53 Cb 0.07 -1.90 0.00 0.00 0.04 0.00 0.00 34.50 32.71 1ukx s PRO 53 CO -0.06 -1.66 0.00 0.94 0.04 0.00 0.00 177.00 176.25 1ukx n GLN 54 N -3.50 0.00 0.00 4.56 7.27 -1.26 -2.99 117.38 121.46 1ukx n GLN 54 Ca 0.08 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.15 1ukx n GLN 54 Cb 0.55 -1.19 0.00 0.00 2.41 0.00 0.00 30.24 32.00 1ukx n GLN 54 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1ukx n GLY 55 N -0.20 1.39 0.09 1.69 0.00 -1.26 -5.04 105.19 101.86 1ukx n GLY 55 Ca 0.00 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.15 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 0.70 0.00 0.99 4.77 -1.16 -5.03 117.00 117.27 1ukx n LEU 56 Ca 0.00 0.57 0.00 0.00 -0.03 0.00 0.00 56.01 56.55 1ukx n LEU 56 Cb 0.00 -0.36 0.00 0.00 -2.33 0.00 0.00 43.42 40.73 1ukx n LEU 56 CO 0.00 -0.20 0.00 0.00 -1.33 0.00 0.00 177.39 175.86 1ukx n ALA 57 N -1.75 0.00 -2.40 -1.18 0.00 -1.26 -4.52 120.51 109.40 1ukx n ALA 57 Ca 0.05 0.00 -0.37 0.00 0.00 0.00 0.00 53.44 53.12 1ukx n ALA 57 Cb 0.40 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.81 1ukx n ALA 57 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.50 177.70 1ukx s GLY 58 N -0.05 0.89 0.00 0.00 0.00 -1.26 -4.83 107.32 102.07 1ukx s GLY 58 Ca 0.00 -1.92 0.00 0.00 0.00 0.00 0.00 44.72 42.80 1ukx s GLY 58 CO 0.00 2.93 0.00 -2.21 0.00 0.00 0.00 173.10 173.82 1ukx n GLU 59 N 8.93 0.00 0.00 2.90 0.00 -1.26 -5.13 120.64 126.08 1ukx n GLU 59 Ca 0.32 0.00 0.00 0.00 0.00 0.00 0.00 57.16 57.48 1ukx n GLU 59 Cb 0.50 0.00 0.00 0.00 0.00 0.00 0.00 31.44 31.94 1ukx n GLU 59 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.13 177.52 1ukx n GLU 60 N 0.00 0.00 -1.13 5.31 -0.58 -1.26 -5.02 120.64 117.95 1ukx n GLU 60 Ca 0.00 0.10 0.15 0.00 -0.42 0.00 0.00 57.16 56.99 1ukx n GLU 60 Cb 0.00 -0.80 -0.05 0.00 -0.57 0.00 0.00 31.44 30.03 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 -0.40 0.00 0.00 2.62 0.31 -1.26 -4.98 118.33 114.63 1ukx n VAL 61 Ca 0.00 0.20 0.00 0.00 -0.01 0.00 0.00 64.34 64.53 1ukx n VAL 61 Cb 0.00 -0.59 0.00 0.00 -0.91 0.00 0.00 33.84 32.34 1ukx n VAL 61 CO 0.00 0.00 0.00 -1.22 -1.32 0.00 0.00 176.83 174.29 1ukx n TYR 62 N -3.75 0.00 -4.19 3.52 4.02 -1.26 -5.09 117.16 110.41 1ukx n TYR 62 Ca -0.01 0.00 -0.16 0.00 -0.01 0.00 0.00 57.90 57.72 1ukx n TYR 62 Cb 0.52 0.00 -0.13 0.00 -0.02 0.00 0.00 39.34 39.71 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 -1.00 0.64 0.25 -0.72 -7.23 -1.26 -3.43 120.40 107.65 1ukx s VAL 63 Ca 0.00 -0.70 -0.22 0.00 -1.81 0.00 0.00 61.98 59.25 1ukx s VAL 63 Cb 0.00 -0.61 0.03 0.00 0.56 0.00 0.00 36.38 36.36 1ukx s VAL 63 CO 0.00 -0.07 0.78 0.00 -0.31 0.00 0.00 175.10 175.51 1ukx s GLN 64 N -0.85 1.66 0.11 4.82 1.03 -1.06 -4.30 119.66 121.08 1ukx s GLN 64 Ca -0.02 -0.93 -0.10 0.00 0.04 0.00 0.00 55.36 54.35 1ukx s GLN 64 Cb -0.06 0.56 0.01 0.00 0.03 0.00 0.00 33.01 33.54 1ukx s GLN 64 CO 0.00 -0.76 0.26 0.54 -2.54 0.00 0.00 175.29 172.79 1ukx s VAL 65 N -3.69 0.11 -0.24 3.63 0.11 -1.23 -0.96 120.40 118.14 1ukx s VAL 65 Ca 0.12 -1.08 -0.15 0.00 -2.93 0.00 0.00 61.98 57.93 1ukx s VAL 65 Cb -0.05 -1.40 -0.04 0.00 -1.53 0.00 0.00 36.38 33.37 1ukx s VAL 65 CO 0.06 -0.51 0.39 -1.61 -3.33 0.00 0.00 175.10 170.10 1ukx s GLU 66 N -3.87 4.09 -0.29 1.54 2.02 0.22 -3.41 118.70 119.00 1ukx s GLU 66 Ca 0.07 0.12 -0.14 0.00 0.02 0.00 0.00 54.97 55.03 1ukx s GLU 66 Cb 0.04 -3.60 -0.03 0.00 0.10 0.00 0.00 34.13 30.63 1ukx s GLU 66 CO -0.09 -0.17 0.34 -1.17 0.02 0.00 0.00 175.26 174.19 1ukx s LEU 67 N 1.74 4.15 -0.26 1.80 0.20 -0.06 -1.14 118.68 125.11 1ukx s LEU 67 Ca 0.17 0.08 0.03 0.00 0.69 0.00 0.00 54.13 55.10 1ukx s LEU 67 Cb -0.15 -2.35 0.06 0.00 -0.43 0.00 0.00 46.19 43.32 1ukx s LEU 67 CO 0.09 -0.21 -0.10 -0.60 -0.29 0.00 0.00 176.35 175.23 1ukx s ARG 68 N 2.01 2.19 0.04 1.98 3.00 -0.17 -0.73 118.95 127.26 1ukx s ARG 68 Ca 0.13 -1.33 0.07 0.00 -1.00 0.00 0.00 55.73 53.60 1ukx s ARG 68 Cb -0.16 -2.87 -0.03 0.00 0.00 0.00 0.00 34.95 31.89 1ukx s ARG 68 CO 0.11 -0.57 -0.20 0.08 0.00 0.00 0.00 175.30 174.72 1ukx s VAL 69 N 1.12 2.66 -0.15 7.11 1.01 -0.87 -1.80 120.40 129.49 1ukx s VAL 69 Ca -0.09 -1.20 0.10 0.00 0.00 0.00 0.00 61.98 60.79 1ukx s VAL 69 Cb -0.20 -2.10 -0.16 0.00 0.00 0.00 0.00 36.38 33.93 1ukx s VAL 69 CO -0.05 0.36 -0.01 2.29 0.00 0.00 0.00 175.10 177.70 1ukx n LYS 70 N 1.65 1.40 -1.90 2.72 2.85 -1.25 -1.19 118.16 122.44 1ukx n LYS 70 Ca -0.16 0.02 0.00 0.00 -1.05 0.00 0.00 58.31 57.12 1ukx n LYS 70 Cb 0.52 -1.36 0.00 0.00 -0.65 0.00 0.00 35.03 33.54 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 -0.57 1.44 0.00 0.00 0.04 -1.26 -4.48 135.00 130.16 1ukx s PRO 72 Ca 0.00 1.62 0.06 0.00 0.04 0.00 0.00 61.00 62.72 1ukx s PRO 72 Cb 0.00 -1.77 0.37 0.00 0.04 0.00 0.00 34.50 33.14 1ukx s PRO 72 CO 0.00 -2.33 0.76 -0.35 0.04 0.00 0.00 177.00 175.12 1ukx n PRO 73 N -3.70 0.29 -0.01 0.56 -0.04 -1.26 -1.49 135.00 129.35 1ukx n PRO 73 Ca 0.12 0.00 0.08 0.00 -0.04 0.00 0.00 63.50 63.66 1ukx n PRO 73 Cb 0.51 -1.33 -0.11 0.00 -0.04 0.00 0.00 33.50 32.53 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 -0.83 0.00 -1.68 0.52 -2.24 -1.26 -4.65 114.28 104.14 1ukx n THR 74 Ca 0.05 -0.30 -0.42 0.00 -2.27 0.00 0.00 64.05 61.11 1ukx n THR 74 Cb 0.02 0.37 0.00 0.00 -2.10 0.00 0.00 70.33 68.62 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 -1.87 1.99 0.98 4.78 4.19 -0.56 -1.15 117.16 125.52 1ukx n TYR 75 Ca -0.01 0.54 0.04 0.00 3.31 0.00 0.00 57.90 61.77 1ukx n TYR 75 Cb 0.37 -2.36 0.12 0.00 0.49 0.00 0.00 39.34 37.96 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 0.28 1.78 0.06 2.98 -0.04 -1.26 -4.69 135.00 134.11 1ukx n PRO 76 Ca 0.06 -0.96 0.09 0.00 -0.04 0.00 0.00 63.50 62.66 1ukx n PRO 76 Cb 0.38 -1.34 0.55 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 1.46 0.23 -4.02 3.54 3.58 -1.47 -3.34 116.42 116.40 1ukx h ASP 77 Ca 0.00 -0.00 -0.36 0.00 0.42 0.00 0.00 57.03 57.09 1ukx h ASP 77 Cb 0.51 -0.05 -0.16 0.00 1.72 0.00 0.00 39.33 41.35 1ukx h ASP 77 CO 0.04 0.16 -0.73 0.68 -2.88 0.00 0.00 179.24 176.51 1ukx s VAL 78 N -5.27 1.20 0.33 2.25 -7.23 -1.26 -4.60 120.40 105.82 1ukx s VAL 78 Ca -0.07 -1.89 -0.29 0.00 -1.81 0.00 0.00 61.98 57.92 1ukx s VAL 78 Cb 0.18 -1.68 -0.10 0.00 0.56 0.00 0.00 36.38 35.34 1ukx s VAL 78 CO 0.72 -0.61 1.35 0.68 -0.31 0.00 0.00 175.10 176.92 1ukx s VAL 79 N -2.82 2.61 0.72 1.32 -7.23 -1.26 -4.40 120.40 109.34 1ukx s VAL 79 Ca 0.13 0.60 -0.12 0.00 -1.81 0.00 0.00 61.98 60.78 1ukx s VAL 79 Cb -0.01 -3.38 0.03 0.00 0.56 0.00 0.00 36.38 33.58 1ukx s VAL 79 CO 0.01 0.14 1.08 -2.16 -0.31 0.00 0.00 175.10 173.87 1ukx s PRO 80 N -1.68 2.61 0.32 4.82 0.04 -1.26 -4.81 135.00 135.03 1ukx s PRO 80 Ca 0.51 1.16 -0.29 0.00 0.04 0.00 0.00 61.00 62.42 1ukx s PRO 80 Cb -0.41 -1.94 -0.10 0.00 0.04 0.00 0.00 34.50 32.09 1ukx s PRO 80 CO 0.53 -1.37 1.22 -1.21 0.04 0.00 0.00 177.00 176.22 1ukx s GLU 81 N -4.73 4.42 0.18 4.56 0.41 -1.26 -5.01 118.70 117.27 1ukx s GLU 81 Ca 0.62 2.05 0.09 0.00 -0.41 0.00 0.00 54.97 57.31 1ukx s GLU 81 Cb -0.17 -3.07 -0.04 0.00 -1.78 0.00 0.00 34.13 29.07 1ukx s GLU 81 CO 0.52 -0.07 -0.12 0.42 -0.49 0.00 0.00 175.26 175.52 1ukx s ILE 82 N -1.17 3.04 -0.11 -1.63 1.01 -1.26 -3.84 121.20 117.24 1ukx s ILE 82 Ca 0.48 -1.69 -0.20 0.00 0.00 0.00 0.00 60.65 59.24 1ukx s ILE 82 Cb -0.36 -2.49 0.05 0.00 0.01 0.00 0.00 42.46 39.66 1ukx s ILE 82 CO 0.48 -0.09 0.49 -0.62 0.00 0.00 0.00 174.94 175.20 1ukx s ASP 83 N -2.74 -0.47 -0.11 3.58 -1.08 -0.74 -4.98 116.67 110.13 1ukx s ASP 83 Ca 0.24 0.70 0.03 0.00 -0.52 0.00 0.00 52.55 53.00 1ukx s ASP 83 Cb -0.09 0.73 -0.00 0.00 -1.46 0.00 0.00 42.92 42.10 1ukx s ASP 83 CO 0.14 -0.35 -0.21 -0.76 0.52 0.00 0.00 175.17 174.51 1ukx s LEU 84 N -0.49 2.26 0.15 -1.34 1.02 -1.26 -1.00 118.68 118.02 1ukx s LEU 84 Ca -0.06 -0.50 0.02 0.00 0.02 0.00 0.00 54.13 53.60 1ukx s LEU 84 Cb -0.03 -1.47 -0.04 0.00 0.02 0.00 0.00 46.19 44.67 1ukx s LEU 84 CO 0.04 0.15 -0.02 -0.54 0.02 0.00 0.00 176.35 176.00 1ukx s LYS 85 N 0.39 1.04 -0.27 1.70 -0.14 -0.29 -4.84 119.74 117.33 1ukx s LYS 85 Ca -0.16 -1.48 0.00 0.00 -1.36 0.00 0.00 55.97 52.97 1ukx s LYS 85 Cb -0.17 -0.28 0.00 0.00 -1.68 0.00 0.00 37.83 35.70 1ukx s LYS 85 CO 0.07 -0.09 0.00 0.27 -0.76 0.00 0.00 175.35 174.84 1ukx n ASN 86 N -0.19 -1.71 -4.57 2.83 0.23 -1.26 -0.61 115.26 109.98 1ukx n ASN 86 Ca -0.08 0.42 -0.42 0.00 -0.53 0.00 0.00 54.58 53.97 1ukx n ASN 86 Cb 0.62 -1.57 -0.04 0.00 -2.08 0.00 0.00 39.78 36.72 1ukx n ASN 86 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 1ukx n ALA 87 N -2.39 1.43 -2.43 -2.53 0.00 -1.26 -4.62 120.51 108.72 1ukx n ALA 87 Ca -0.04 -0.43 -0.29 0.00 0.00 0.00 0.00 53.44 52.69 1ukx n ALA 87 Cb 0.52 -2.96 -0.03 0.00 0.00 0.00 0.00 19.45 16.98 1ukx n ALA 87 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1ukx s LYS 88 N 6.93 3.67 0.00 0.00 1.02 -0.13 -2.71 119.74 128.52 1ukx s LYS 88 Ca 1.02 0.13 0.00 0.00 0.02 0.00 0.00 55.97 57.13 1ukx s LYS 88 Cb -0.35 -2.58 0.00 0.00 -0.52 0.00 0.00 37.83 34.38 1ukx s LYS 88 CO 0.34 0.14 0.00 0.41 -0.92 0.00 0.00 175.35 175.32 1ukx n GLY 89 N -1.05 0.24 0.00 -3.33 0.00 -1.22 -2.58 105.19 97.25 1ukx n GLY 89 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.01 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 0.00 -2.00 0.99 4.77 -1.25 -4.90 117.00 114.61 1ukx n LEU 90 Ca 0.00 0.00 -0.07 0.00 -0.03 0.00 0.00 56.01 55.91 1ukx n LEU 90 Cb 0.00 0.00 0.01 0.00 -2.33 0.00 0.00 43.42 41.10 1ukx n LEU 90 CO 0.00 0.00 -0.06 -1.20 -1.33 0.00 0.00 177.39 174.80 1ukx n SER 91 N -0.76 -1.11 0.00 -1.43 7.64 -1.10 -0.39 113.62 116.46 1ukx n SER 91 Ca 0.00 -0.10 0.00 0.00 1.01 0.00 0.00 58.87 59.78 1ukx n SER 91 Cb 0.04 -0.34 0.00 0.00 -1.01 0.00 0.00 64.21 62.90 1ukx n SER 91 CO 0.00 0.00 0.00 0.59 -3.01 0.00 0.00 175.04 172.62 1ukx n ASN 92 N 0.41 -1.60 0.00 6.43 4.13 -1.26 -4.90 115.26 118.47 1ukx n ASN 92 Ca -0.04 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.22 1ukx n ASN 92 Cb 0.15 -2.54 0.00 0.00 -1.54 0.00 0.00 39.78 35.85 1ukx n ASN 92 CO 0.00 0.00 0.00 -0.62 0.28 0.00 0.00 177.26 176.92 1ukx n GLU 93 N -0.95 0.00 0.00 3.52 1.02 0.47 -4.30 120.64 120.40 1ukx n GLU 93 Ca 0.00 0.00 0.04 0.00 -0.02 0.00 0.00 57.16 57.18 1ukx n GLU 93 Cb 0.13 0.00 0.24 0.00 -0.02 0.00 0.00 31.44 31.79 1ukx n GLU 93 CO 0.00 0.00 0.00 0.43 1.18 0.00 0.00 177.13 178.74 1ukx n SER 94 N 0.00 0.00 -0.15 1.62 7.64 -1.26 -1.66 113.62 119.82 1ukx n SER 94 Ca 0.00 -0.55 -0.07 0.00 1.01 0.00 0.00 58.87 59.26 1ukx n SER 94 Cb 0.00 0.00 0.02 0.00 -1.01 0.00 0.00 64.21 63.22 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 1.07 -0.21 0.44 2.07 -1.85 -2.08 116.25 115.69 1ukx h VAL 95 Ca 0.00 -0.19 -0.04 0.00 0.82 0.00 0.00 66.70 67.28 1ukx h VAL 95 Cb 0.00 0.46 -0.01 0.00 -1.52 0.00 0.00 31.29 30.22 1ukx h VAL 95 CO 0.00 0.10 -0.07 0.78 0.02 0.00 0.00 177.57 178.40 1ukx h ASN 96 N 0.56 0.30 0.74 0.57 2.35 -1.50 -0.06 115.58 118.54 1ukx h ASN 96 Ca 0.17 -0.05 -0.04 0.00 -0.55 0.00 0.00 56.30 55.83 1ukx h ASN 96 Cb -0.02 -0.08 0.01 0.00 0.05 0.00 0.00 38.32 38.28 1ukx h ASN 96 CO -0.06 0.41 -0.36 0.25 -1.65 0.00 0.00 177.43 176.02 1ukx h LEU 97 N 0.31 -0.84 -1.17 1.61 6.46 -1.69 -2.22 115.31 117.77 1ukx h LEU 97 Ca 0.07 0.03 0.03 0.00 -0.12 0.00 0.00 57.88 57.89 1ukx h LEU 97 Cb 0.32 0.22 -0.05 0.00 -0.73 0.00 0.00 40.66 40.42 1ukx h LEU 97 CO 0.02 -0.51 0.57 0.25 -0.62 0.00 0.00 178.44 178.14 1ukx h LEU 98 N -1.18 0.94 -0.58 2.25 5.85 -1.07 -0.33 115.31 121.19 1ukx h LEU 98 Ca -0.10 -0.01 -0.02 0.00 0.84 0.00 0.00 57.88 58.59 1ukx h LEU 98 Cb 0.76 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 41.55 1ukx h LEU 98 CO 0.17 0.65 0.30 0.50 -0.34 0.00 0.00 178.44 179.71 1ukx h LYS 99 N 1.09 0.82 -0.92 1.25 3.64 -1.03 0.11 116.57 121.52 1ukx h LYS 99 Ca 0.34 -0.11 -0.01 0.00 -1.27 0.00 0.00 60.65 59.60 1ukx h LYS 99 Cb 0.01 -0.15 -0.04 0.00 -0.41 0.00 0.00 32.23 31.63 1ukx h LYS 99 CO -0.10 0.64 0.54 0.77 -2.27 0.00 0.00 179.45 179.04 1ukx h SER 100 N 0.78 1.13 -0.05 4.20 0.02 -0.58 -2.12 113.55 116.92 1ukx h SER 100 Ca 0.20 -0.08 -0.12 0.00 -0.84 0.00 0.00 61.79 60.95 1ukx h SER 100 Cb 0.08 -0.29 0.01 0.00 0.14 0.00 0.00 62.40 62.34 1ukx h SER 100 CO -0.03 0.88 -0.45 0.45 -1.14 0.00 0.00 176.83 176.54 1ukx h HIS 101 N 1.28 0.55 -0.71 3.45 3.86 -0.42 -2.43 115.15 120.74 1ukx h HIS 101 Ca 0.33 -0.26 -0.01 0.00 -1.16 0.00 0.00 60.37 59.27 1ukx h HIS 101 Cb -0.03 -0.08 -0.03 0.00 1.06 0.00 0.00 27.41 28.33 1ukx h HIS 101 CO 0.01 1.04 0.40 -0.07 0.86 0.00 0.00 177.93 180.17 1ukx h LEU 102 N -0.09 0.86 -1.54 2.43 3.38 -0.81 0.57 115.31 120.12 1ukx h LEU 102 Ca -0.04 -0.06 -0.05 0.00 0.09 0.00 0.00 57.88 57.82 1ukx h LEU 102 Cb 1.12 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.65 1ukx h LEU 102 CO 0.09 0.68 -0.23 -0.33 0.09 0.00 0.00 178.44 178.74 1ukx h GLU 103 N 0.98 0.00 0.06 1.13 5.08 -1.27 -0.15 114.58 120.42 1ukx h GLU 103 Ca 0.25 0.00 -0.11 0.00 -1.00 0.00 0.00 59.36 58.51 1ukx h GLU 103 Cb -0.00 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.26 1ukx h GLU 103 CO -0.04 0.23 -0.46 1.05 -1.00 0.00 0.00 179.01 178.79 1ukx h GLU 104 N 0.00 0.20 -0.68 2.33 4.11 -0.64 -3.17 114.58 116.73 1ukx h GLU 104 Ca -0.00 -0.30 0.13 0.00 0.07 0.00 0.00 59.36 59.26 1ukx h GLU 104 Cb 0.42 0.10 -0.09 0.00 0.50 0.00 0.00 28.75 29.68 1ukx h GLU 104 CO 0.03 1.10 0.20 1.25 0.07 0.00 0.00 179.01 181.66 1ukx h LEU 105 N -0.56 0.11 -0.55 3.06 5.85 -0.92 -0.23 115.31 122.06 1ukx h LEU 105 Ca -0.07 0.12 0.10 0.00 0.84 0.00 0.00 57.88 58.86 1ukx h LEU 105 Cb 1.31 0.13 -0.08 0.00 0.37 0.00 0.00 40.66 42.40 1ukx h LEU 105 CO 0.09 0.04 0.12 0.00 -0.34 0.00 0.00 178.44 178.34 1ukx h ALA 106 N 1.52 0.64 -0.42 1.25 0.00 -1.10 0.62 119.26 121.78 1ukx h ALA 106 Ca 0.37 0.12 0.04 0.00 0.00 0.00 0.00 54.91 55.44 1ukx h ALA 106 Cb 0.56 0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.49 1ukx h ALA 106 CO -0.42 -0.30 0.28 0.87 0.00 0.00 0.00 179.25 179.68 1ukx h LYS 107 N 0.25 0.39 0.01 0.00 6.56 -1.02 0.12 116.57 122.89 1ukx h LYS 107 Ca 0.28 -0.02 -0.21 0.00 -1.06 0.00 0.00 60.65 59.64 1ukx h LYS 107 Cb 0.40 -0.09 0.02 0.00 -0.57 0.00 0.00 32.23 31.99 1ukx h LYS 107 CO -0.36 0.26 -0.83 0.87 -2.06 0.00 0.00 179.45 177.33 1ukx h LYS 108 N 0.40 0.53 0.00 3.15 1.57 -0.75 -3.24 116.57 118.23 1ukx h LYS 108 Ca 0.17 -0.59 0.00 0.00 -1.87 0.00 0.00 60.65 58.36 1ukx h LYS 108 Cb 0.20 0.17 0.00 0.00 0.08 0.00 0.00 32.23 32.68 1ukx h LYS 108 CO -0.04 1.22 0.00 1.04 -0.57 0.00 0.00 179.45 181.10 1ukx n GLN 109 N -4.05 0.13 -1.98 3.15 1.13 0.08 -4.75 117.38 111.10 1ukx n GLN 109 Ca -0.11 0.02 -0.31 0.00 -1.94 0.00 0.00 57.00 54.66 1ukx n GLN 109 Cb 0.78 -1.50 -0.04 0.00 0.11 0.00 0.00 30.24 29.59 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 6.30 0.10 2.67 0.00 0.00 -1.25 -5.01 105.19 107.99 1ukx n GLY 111 Ca 0.32 -0.01 -0.14 0.00 0.00 0.00 0.00 46.02 46.20 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 0.47 -1.77 1.61 0.28 -1.11 -4.15 120.64 115.96 1ukx n GLU 112 Ca 0.00 -2.45 -0.42 0.00 -0.16 0.00 0.00 57.16 54.13 1ukx n GLU 112 Cb 0.00 2.19 -0.03 0.00 1.43 0.00 0.00 31.44 35.03 1ukx n GLU 112 CO 0.00 0.00 0.00 0.14 -0.16 0.00 0.00 177.13 177.11 1ukx s VAL 113 N -2.89 2.15 0.00 3.84 -7.23 -1.26 -4.88 120.40 110.13 1ukx s VAL 113 Ca 0.27 0.11 0.00 0.00 -1.81 0.00 0.00 61.98 60.55 1ukx s VAL 113 Cb 0.00 -3.07 0.00 0.00 0.56 0.00 0.00 36.38 33.87 1ukx s VAL 113 CO 0.19 0.01 0.00 1.15 -0.31 0.00 0.00 175.10 176.14 1ukx n MET 114 N 3.99 3.38 -0.28 4.82 0.00 -1.26 -4.81 117.12 122.96 1ukx n MET 114 Ca 0.15 0.00 0.04 0.00 0.00 0.00 0.00 57.70 57.90 1ukx n MET 114 Cb 0.36 -0.51 0.26 0.00 0.00 0.00 0.00 33.22 33.33 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 1.07 -0.64 3.17 2.04 -1.99 0.11 117.51 121.26 1ukx h ILE 115 Ca 0.00 -0.34 0.06 0.00 1.00 0.00 0.00 64.86 65.58 1ukx h ILE 115 Cb 0.00 0.00 -0.05 0.00 -0.74 0.00 0.00 36.82 36.03 1ukx h ILE 115 CO 0.00 0.18 0.36 -0.26 0.00 0.00 0.00 178.15 178.42 1ukx h PHE 116 N 0.98 0.65 -0.22 1.37 0.04 -1.99 0.06 116.94 117.83 1ukx h PHE 116 Ca 0.37 0.02 -0.00 0.00 2.80 0.00 0.00 57.97 61.16 1ukx h PHE 116 Cb 0.18 -0.20 -0.01 0.00 2.20 0.00 0.00 35.95 38.12 1ukx h PHE 116 CO -0.00 0.31 0.14 1.49 -0.60 0.00 0.00 178.31 179.65 1ukx h GLU 117 N 0.66 0.30 -0.09 1.51 4.22 -1.34 -0.87 114.58 118.97 1ukx h GLU 117 Ca 0.29 -0.03 0.03 0.00 0.08 0.00 0.00 59.36 59.73 1ukx h GLU 117 Cb 0.17 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.33 1ukx h GLU 117 CO -0.18 0.24 -0.09 -0.07 -2.18 0.00 0.00 179.01 176.74 1ukx h LEU 118 N 0.28 -0.28 -0.39 1.64 3.38 -0.55 0.14 115.31 119.52 1ukx h LEU 118 Ca 0.08 0.06 0.00 0.00 0.09 0.00 0.00 57.88 58.11 1ukx h LEU 118 Cb 0.02 0.14 -0.02 0.00 0.09 0.00 0.00 40.66 40.89 1ukx h LEU 118 CO -0.02 -0.12 0.26 0.00 0.09 0.00 0.00 178.44 178.65 1ukx h ALA 119 N 0.95 0.50 -0.20 1.53 0.00 -0.85 0.19 119.26 121.38 1ukx h ALA 119 Ca 0.07 -0.03 0.05 0.00 0.00 0.00 0.00 54.91 55.00 1ukx h ALA 119 Cb 0.21 -0.16 -0.06 0.00 0.00 0.00 0.00 17.79 17.78 1ukx h ALA 119 CO -0.16 -0.05 -0.19 1.25 0.00 0.00 0.00 179.25 180.10 1ukx h HIS 120 N 0.53 -0.50 -0.68 0.00 2.76 -0.78 -2.47 115.15 114.02 1ukx h HIS 120 Ca 0.14 0.03 0.04 0.00 -2.20 0.00 0.00 60.37 58.39 1ukx h HIS 120 Cb -0.06 0.25 -0.05 0.00 1.55 0.00 0.00 27.41 29.10 1ukx h HIS 120 CO -0.05 -0.27 0.41 1.25 -1.30 0.00 0.00 177.93 177.97 1ukx h HIS 121 N -0.21 0.76 -0.54 5.26 6.17 -0.20 -1.13 115.15 125.27 1ukx h HIS 121 Ca 0.12 0.02 0.04 0.00 0.71 0.00 0.00 60.37 61.26 1ukx h HIS 121 Cb 0.39 -0.24 -0.04 0.00 2.52 0.00 0.00 27.41 30.04 1ukx h HIS 121 CO -0.33 0.41 0.29 0.28 0.71 0.00 0.00 177.93 179.28 1ukx h VAL 122 N 0.78 0.99 -0.86 5.26 2.07 -0.76 0.11 116.25 123.83 1ukx h VAL 122 Ca 0.29 -0.19 0.00 0.00 0.82 0.00 0.00 66.70 67.62 1ukx h VAL 122 Cb 0.09 0.37 -0.04 0.00 -1.52 0.00 0.00 31.29 30.19 1ukx h VAL 122 CO -0.14 0.10 0.55 1.56 0.02 0.00 0.00 177.57 179.67 1ukx h GLN 123 N 0.56 1.15 -0.08 1.57 4.20 -0.78 0.10 115.11 121.84 1ukx h GLN 123 Ca 0.23 -0.08 -0.14 0.00 0.06 0.00 0.00 58.65 58.72 1ukx h GLN 123 Cb 0.11 -0.25 -0.01 0.00 0.30 0.00 0.00 27.48 27.62 1ukx h GLN 123 CO -0.14 0.78 -0.56 0.77 -0.67 0.00 0.00 178.83 179.01 1ukx h SER 124 N 1.18 0.27 -0.20 1.46 0.02 -0.78 -2.10 113.55 113.39 1ukx h SER 124 Ca 0.31 -0.14 -0.19 0.00 -0.84 0.00 0.00 61.79 60.93 1ukx h SER 124 Cb -0.10 -0.08 0.01 0.00 0.14 0.00 0.00 62.40 62.37 1ukx h SER 124 CO -0.06 0.77 -0.63 0.15 -1.14 0.00 0.00 176.83 175.91 1ukx h PHE 125 N 0.18 1.02 -0.08 3.45 3.57 -0.34 -3.02 116.94 121.72 1ukx h PHE 125 Ca 0.00 -0.41 -0.00 0.00 3.53 0.00 0.00 57.97 61.08 1ukx h PHE 125 Cb 1.04 -0.17 -0.00 0.00 2.79 0.00 0.00 35.95 39.60 1ukx h PHE 125 CO 0.02 1.23 0.03 -0.07 -2.23 0.00 0.00 178.31 177.29 1ukx h LEU 126 N 0.51 0.11 -1.82 0.59 3.38 -0.68 -2.07 115.31 115.33 1ukx h LEU 126 Ca -0.02 -0.17 0.10 0.00 0.09 0.00 0.00 57.88 57.88 1ukx h LEU 126 Cb 1.25 -0.03 -0.03 0.00 0.09 0.00 0.00 40.66 41.95 1ukx h LEU 126 CO 0.13 0.25 0.33 -1.28 0.09 0.00 0.00 178.44 177.97 1ukx h SER 127 N -0.04 0.19 0.49 -0.43 0.87 -1.47 0.10 113.55 113.27 1ukx h SER 127 Ca 0.03 0.00 -0.02 0.00 -1.23 0.00 0.00 61.79 60.57 1ukx h SER 127 Cb 0.18 -0.03 0.00 0.00 -0.44 0.00 0.00 62.40 62.10 1ukx h SER 127 CO -0.00 0.11 -0.27 -0.08 -0.53 0.00 0.00 176.83 176.06 1ukx h GLU 128 N 0.21 -0.68 0.00 2.24 4.22 -1.26 -3.15 114.58 116.16 1ukx h GLU 128 Ca 0.22 0.05 0.00 0.00 0.08 0.00 0.00 59.36 59.71 1ukx h GLU 128 Cb 0.61 0.15 0.00 0.00 0.50 0.00 0.00 28.75 30.02 1ukx h GLU 128 CO -0.04 -0.45 0.00 0.45 -2.18 0.00 0.00 179.01 176.79 1ukx h HIS 129 N -0.70 0.00 -3.86 0.92 3.86 -0.77 -3.42 115.15 111.17 1ukx h HIS 129 Ca -0.06 0.00 -0.51 0.00 -1.16 0.00 0.00 60.37 58.64 1ukx h HIS 129 Cb 0.56 0.00 0.04 0.00 1.06 0.00 0.00 27.41 29.07 1ukx h HIS 129 CO -0.07 0.00 0.55 1.21 0.86 0.00 0.00 177.93 180.48 1ukx s ASN 130 N -5.57 6.96 -0.50 2.45 3.84 0.28 -5.00 114.94 117.40 1ukx s ASN 130 Ca 0.05 2.45 0.05 0.00 0.21 0.00 0.00 52.86 55.62 1ukx s ASN 130 Cb 0.08 -2.63 0.18 0.00 -0.55 0.00 0.00 41.25 38.32 1ukx s ASN 130 CO 0.59 -0.38 0.41 0.29 -2.79 0.00 0.00 177.10 175.22 1ukx n LYS 131 N 0.87 0.75 0.00 0.43 4.76 -1.26 -4.88 118.16 118.83 1ukx n LYS 131 Ca 0.00 -3.58 0.00 0.00 -2.87 0.00 0.00 58.31 51.86 1ukx n LYS 131 Cb 0.44 -1.82 0.00 0.00 -1.84 0.00 0.00 35.03 31.81 1ukx n LYS 131 CO 0.00 0.00 0.00 0.45 -1.37 0.00 0.00 177.40 176.48 1ukx n SER 132 N 2.41 0.00 0.00 4.39 2.88 -1.26 -5.02 113.62 117.02 1ukx n SER 132 Ca 0.27 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.81 1ukx n SER 132 Cb 0.45 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.91 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 5.00 2.41 2.24 0.46 0.00 -1.26 -4.86 105.19 109.18 1ukx n GLY 133 Ca 0.00 -0.70 -0.26 0.00 0.00 0.00 0.00 46.02 45.06 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 2.76 0.00 1.61 -0.04 -1.26 -4.60 135.00 133.47 1ukx n PRO 134 Ca 0.00 -1.60 0.08 0.00 -0.04 0.00 0.00 63.50 61.94 1ukx n PRO 134 Cb 0.00 -2.42 0.46 0.00 -0.04 0.00 0.00 33.50 31.49 1ukx n PRO 134 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 1ukx n SER 135 N 3.25 0.00 -3.19 3.54 3.41 -1.26 -4.72 113.62 114.65 1ukx n SER 135 Ca 0.59 -0.38 -0.11 0.00 -0.26 0.00 0.00 58.87 58.71 1ukx n SER 135 Cb 0.45 -0.06 -0.01 0.00 -0.26 0.00 0.00 64.21 64.33 1ukx n SER 135 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1ukx s SER 136 N -2.12 0.36 0.00 4.04 0.01 -1.26 -5.23 113.70 109.49 1ukx s SER 136 Ca 0.22 -1.24 0.00 0.00 1.31 0.00 0.00 55.95 56.24 1ukx s SER 136 Cb 0.11 0.75 0.00 0.00 0.21 0.00 0.00 66.02 67.09 1ukx s SER 136 CO 0.20 -1.47 0.00 0.61 0.41 0.00 0.00 173.24 172.99