#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kug h ARG 4 N 0.00 0.28 -6.61 3.69 2.43 -1.97 -3.45 114.38 108.76 1kug h ARG 4 Ca 0.00 -0.13 -0.67 0.00 -0.81 0.00 0.00 59.98 58.37 1kug h ARG 4 Cb 0.00 -0.00 -0.17 0.00 -0.42 0.00 0.00 29.97 29.38 1kug h ARG 4 CO 0.00 0.65 -0.76 -0.06 -1.51 0.00 0.00 179.97 178.28 1kug s PHE 5 N -4.17 2.66 0.64 2.20 0.40 -1.26 -5.12 117.98 113.33 1kug s PHE 5 Ca -0.05 -0.19 -0.15 0.00 -0.60 0.00 0.00 56.93 55.94 1kug s PHE 5 Cb 0.13 -1.41 -0.01 0.00 0.51 0.00 0.00 43.02 42.24 1kug s PHE 5 CO 0.78 0.40 1.08 -1.25 0.70 0.00 0.00 175.22 176.93 1kug s PRO 6 N -2.13 3.03 0.23 0.24 0.04 -1.26 -4.77 135.00 130.39 1kug s PRO 6 Ca 0.20 1.26 -0.31 0.00 0.04 0.00 0.00 61.00 62.19 1kug s PRO 6 Cb -0.11 -1.99 -0.11 0.00 0.04 0.00 0.00 34.50 32.33 1kug s PRO 6 CO 0.12 -1.05 1.58 -1.14 0.04 0.00 0.00 177.00 176.55 1kug s GLN 7 N -4.19 4.18 0.26 4.56 2.00 -1.26 -4.82 119.66 120.39 1kug s GLN 7 Ca 0.64 2.47 0.01 0.00 -2.00 0.00 0.00 55.36 56.49 1kug s GLN 7 Cb -0.18 -3.09 -0.05 0.00 0.80 0.00 0.00 33.01 30.50 1kug s GLN 7 CO 0.41 -0.61 0.11 1.03 -0.50 0.00 0.00 175.29 175.73 1kug s ARG 8 N 0.33 1.43 -0.02 1.67 1.81 -0.55 -4.90 118.95 118.72 1kug s ARG 8 Ca 0.67 -1.78 -0.01 0.00 -1.72 0.00 0.00 55.73 52.88 1kug s ARG 8 Cb -0.46 -0.19 0.01 0.00 -0.45 0.00 0.00 34.95 33.87 1kug s ARG 8 CO 0.39 -0.33 0.05 0.71 -0.68 0.00 0.00 175.30 175.44 1kug s TYR 9 N -3.76 -0.04 -0.18 -0.53 1.51 0.35 -1.16 117.35 113.54 1kug s TYR 9 Ca 0.37 0.15 0.00 0.00 -1.01 0.00 0.00 57.07 56.59 1kug s TYR 9 Cb 0.07 -0.06 0.04 0.00 -0.11 0.00 0.00 41.96 41.90 1kug s TYR 9 CO 0.14 -0.05 -0.10 0.42 -1.11 0.00 0.00 175.55 174.85 1kug s ILE 10 N 0.42 1.47 -0.47 2.71 1.01 -0.34 -4.30 121.20 121.70 1kug s ILE 10 Ca -0.03 -0.81 -0.20 0.00 0.00 0.00 0.00 60.65 59.60 1kug s ILE 10 Cb -0.05 -1.54 0.04 0.00 0.01 0.00 0.00 42.46 40.92 1kug s ILE 10 CO -0.01 0.22 0.64 -1.61 0.00 0.00 0.00 174.94 174.18 1kug s GLU 11 N 1.49 3.22 0.05 2.79 8.01 -1.26 -1.90 118.70 131.09 1kug s GLU 11 Ca 0.01 -0.56 -0.14 0.00 0.01 0.00 0.00 54.97 54.29 1kug s GLU 11 Cb -0.15 -4.00 -0.06 0.00 -4.31 0.00 0.00 34.13 25.60 1kug s GLU 11 CO -0.09 -1.09 0.44 -0.51 0.01 0.00 0.00 175.26 174.02 1kug s LEU 12 N 2.77 4.43 -0.10 1.80 1.43 0.80 -0.38 118.68 129.43 1kug s LEU 12 Ca 0.20 0.96 -0.00 0.00 -1.03 0.00 0.00 54.13 54.25 1kug s LEU 12 Cb -0.16 -2.82 -0.03 0.00 0.03 0.00 0.00 46.19 43.21 1kug s LEU 12 CO 0.16 0.25 -0.08 0.00 0.23 0.00 0.00 176.35 176.91 1kug s ALA 13 N -1.23 2.89 -0.10 4.21 0.00 -0.22 -0.05 121.76 127.25 1kug s ALA 13 Ca 0.29 -0.88 0.04 0.00 0.00 0.00 0.00 51.96 51.41 1kug s ALA 13 Cb -0.16 -1.29 -0.00 0.00 0.00 0.00 0.00 23.12 21.67 1kug s ALA 13 CO 0.16 0.42 -0.24 0.42 0.00 0.00 0.00 175.76 176.52 1kug s ILE 14 N -0.27 2.08 -0.14 0.00 -1.09 -0.30 -1.12 121.20 120.36 1kug s ILE 14 Ca 0.03 -1.01 -0.00 0.00 -2.23 0.00 0.00 60.65 57.44 1kug s ILE 14 Cb -0.13 -1.79 -0.01 0.00 -1.58 0.00 0.00 42.46 38.95 1kug s ILE 14 CO 0.03 0.56 -0.13 -0.69 -1.23 0.00 0.00 174.94 173.47 1kug s VAL 15 N 0.35 2.96 -0.23 2.92 1.01 -0.19 -1.30 120.40 125.92 1kug s VAL 15 Ca -0.19 -0.69 -0.06 0.00 0.00 0.00 0.00 61.98 61.05 1kug s VAL 15 Cb -0.18 -2.25 -0.02 0.00 0.00 0.00 0.00 36.38 33.93 1kug s VAL 15 CO 0.09 0.52 0.03 -0.69 0.00 0.00 0.00 175.10 175.04 1kug s VAL 16 N 0.52 4.00 0.94 2.92 1.01 0.14 -0.48 120.40 129.46 1kug s VAL 16 Ca -0.09 -0.28 -0.15 0.00 0.00 0.00 0.00 61.98 61.46 1kug s VAL 16 Cb -0.16 -2.85 0.17 0.00 0.00 0.00 0.00 36.38 33.54 1kug s VAL 16 CO 0.04 0.38 1.22 1.51 0.00 0.00 0.00 175.10 178.25 1kug s ASP 17 N 1.42 3.27 0.36 3.32 3.84 -0.79 -0.70 116.67 127.39 1kug s ASP 17 Ca 0.05 0.59 0.08 0.00 -0.00 0.00 0.00 52.55 53.27 1kug s ASP 17 Cb -0.15 -0.89 0.69 0.00 -1.38 0.00 0.00 42.92 41.20 1kug s ASP 17 CO 0.01 -2.66 1.87 -0.74 -0.00 0.00 0.00 175.17 173.65 1kug h HIS 18 N -1.59 0.32 -0.41 2.11 -0.00 -1.85 -1.42 115.15 112.31 1kug h HIS 18 Ca -0.46 -0.04 -0.12 0.00 -0.00 0.00 0.00 60.37 59.74 1kug h HIS 18 Cb 1.29 -0.09 -0.01 0.00 -0.00 0.00 0.00 27.41 28.59 1kug h HIS 18 CO -0.60 0.44 -0.23 0.78 -0.00 0.00 0.00 177.93 178.32 1kug h GLY 19 N 0.83 0.90 1.47 5.26 0.00 -1.93 -1.34 103.07 108.26 1kug h GLY 19 Ca 0.06 -0.79 -0.16 0.00 0.00 0.00 0.00 47.33 46.44 1kug h GLY 19 CO 0.03 0.72 -0.53 1.98 0.00 0.00 0.00 176.54 178.73 1kug h MET 20 N 0.72 0.56 -0.42 4.80 -1.53 -1.78 -0.69 114.93 116.59 1kug h MET 20 Ca 0.10 -0.35 0.05 0.00 -3.44 0.00 0.00 59.70 56.06 1kug h MET 20 Cb 0.77 0.04 -0.04 0.00 -0.55 0.00 0.00 31.60 31.81 1kug h MET 20 CO 0.06 0.95 0.17 -0.92 0.14 0.00 0.00 176.91 177.31 1kug h TYR 21 N 0.43 0.30 -0.55 1.39 3.20 -0.88 -1.82 116.97 119.05 1kug h TYR 21 Ca 0.01 0.02 -0.10 0.00 3.14 0.00 0.00 58.73 61.80 1kug h TYR 21 Cb 1.07 -0.07 -0.02 0.00 1.54 0.00 0.00 36.73 39.25 1kug h TYR 21 CO 0.04 0.13 -0.04 1.15 -1.64 0.00 0.00 178.16 177.80 1kug h THR 22 N 0.35 1.26 -0.84 1.81 2.02 -1.06 0.34 112.91 116.79 1kug h THR 22 Ca 0.19 -1.16 0.04 0.00 0.77 0.00 0.00 66.41 66.25 1kug h THR 22 Cb 0.16 0.89 -0.05 0.00 -1.74 0.00 0.00 68.15 67.40 1kug h THR 22 CO -0.18 0.41 0.55 0.50 0.37 0.00 0.00 175.52 177.18 1kug h LYS 23 N 0.88 1.00 -1.19 6.66 3.64 -0.57 -2.33 116.57 124.66 1kug h LYS 23 Ca 0.15 -0.06 -0.54 0.00 -1.27 0.00 0.00 60.65 58.93 1kug h LYS 23 Cb 0.58 -0.23 -0.23 0.00 -0.41 0.00 0.00 32.23 31.94 1kug h LYS 23 CO 0.03 0.66 0.70 0.66 -2.27 0.00 0.00 179.45 179.23 1kug n TYR 24 N -4.45 2.58 -2.56 1.91 4.01 -0.74 -4.87 117.16 113.04 1kug n TYR 24 Ca 0.11 -2.59 -0.17 0.00 -0.16 0.00 0.00 57.90 55.09 1kug n TYR 24 Cb 0.12 -1.25 -0.00 0.00 -0.31 0.00 0.00 39.34 37.90 1kug n TYR 24 CO 0.00 0.00 0.00 0.43 -0.46 0.00 0.00 176.86 176.83 1kug n SER 25 N -0.45 -4.79 -3.13 7.72 7.64 -0.88 -1.98 113.62 117.76 1kug n SER 25 Ca 0.50 0.03 -0.21 0.00 1.01 0.00 0.00 58.87 60.20 1kug n SER 25 Cb 0.66 -4.00 0.00 0.00 -1.01 0.00 0.00 64.21 59.86 1kug n SER 25 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1kug n SER 26 N -1.99 -4.06 -4.23 6.43 7.64 0.09 -4.90 113.62 112.59 1kug n SER 26 Ca -0.17 -0.26 -0.42 0.00 1.01 0.00 0.00 58.87 59.04 1kug n SER 26 Cb 0.63 -3.36 -0.08 0.00 -1.01 0.00 0.00 64.21 60.39 1kug n SER 26 CO 0.00 0.00 0.00 0.21 -3.01 0.00 0.00 175.04 172.24 1kug s ASN 27 N -2.58 5.81 0.18 6.43 3.04 -0.84 -4.97 114.94 122.00 1kug s ASN 27 Ca 0.31 -1.96 -0.13 0.00 0.04 0.00 0.00 52.86 51.11 1kug s ASN 27 Cb -0.16 -2.04 0.16 0.00 -1.54 0.00 0.00 41.25 37.67 1kug s ASN 27 CO 0.38 -0.70 1.74 0.15 -3.04 0.00 0.00 177.10 175.62 1kug h PHE 28 N 8.44 0.23 -0.51 0.43 3.57 -1.90 -1.82 116.94 125.37 1kug h PHE 28 Ca -0.20 0.03 0.05 0.00 3.53 0.00 0.00 57.97 61.38 1kug h PHE 28 Cb 1.07 -0.03 -0.05 0.00 2.79 0.00 0.00 35.95 39.73 1kug h PHE 28 CO 0.67 0.06 0.23 0.87 -2.23 0.00 0.00 178.31 177.91 1kug h LYS 29 N 0.29 0.44 -0.68 1.11 1.79 -1.98 0.18 116.57 117.73 1kug h LYS 29 Ca 0.23 -0.03 -0.07 0.00 -2.18 0.00 0.00 60.65 58.60 1kug h LYS 29 Cb 0.26 -0.10 -0.03 0.00 -1.58 0.00 0.00 32.23 30.79 1kug h LYS 29 CO -0.26 0.29 0.15 -0.22 -1.08 0.00 0.00 179.45 178.33 1kug h LYS 30 N 0.45 1.09 -0.36 3.15 3.64 -1.85 -1.43 116.57 121.27 1kug h LYS 30 Ca 0.23 -0.27 -0.05 0.00 -1.27 0.00 0.00 60.65 59.29 1kug h LYS 30 Cb 0.18 -0.14 -0.01 0.00 -0.41 0.00 0.00 32.23 31.85 1kug h LYS 30 CO -0.19 0.98 0.03 0.82 -2.27 0.00 0.00 179.45 178.82 1kug h ILE 31 N 1.02 1.25 -0.64 2.00 2.04 -0.78 -2.03 117.51 120.38 1kug h ILE 31 Ca 0.21 -0.91 -0.00 0.00 1.00 0.00 0.00 64.86 65.16 1kug h ILE 31 Cb 0.38 1.15 -0.03 0.00 -0.74 0.00 0.00 36.82 37.58 1kug h ILE 31 CO 0.00 0.31 0.39 -0.09 0.00 0.00 0.00 178.15 178.76 1kug h ARG 32 N 0.44 0.86 -0.30 2.37 2.43 -0.48 -0.68 114.38 119.01 1kug h ARG 32 Ca 0.10 -0.07 0.00 0.00 -0.81 0.00 0.00 59.98 59.20 1kug h ARG 32 Cb 0.41 -0.18 -0.01 0.00 -0.42 0.00 0.00 29.97 29.76 1kug h ARG 32 CO 0.01 0.61 0.20 -0.22 -1.51 0.00 0.00 179.97 179.06 1kug h LYS 33 N 0.86 0.40 -0.72 0.20 3.64 -1.11 0.50 116.57 120.34 1kug h LYS 33 Ca 0.23 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.58 1kug h LYS 33 Cb -0.04 -0.09 -0.04 0.00 -0.41 0.00 0.00 32.23 31.66 1kug h LYS 33 CO -0.04 0.28 0.46 -0.09 -2.27 0.00 0.00 179.45 177.79 1kug h ARG 34 N 0.41 0.97 -0.58 1.90 2.43 -0.95 -1.29 114.38 117.26 1kug h ARG 34 Ca 0.11 -0.07 -0.06 0.00 -0.81 0.00 0.00 59.98 59.15 1kug h ARG 34 Cb -0.03 -0.21 -0.02 0.00 -0.42 0.00 0.00 29.97 29.29 1kug h ARG 34 CO -0.02 0.66 0.13 0.28 -1.51 0.00 0.00 179.97 179.51 1kug h VAL 35 N 0.98 1.25 -0.92 0.20 2.07 -0.83 -1.36 116.25 117.65 1kug h VAL 35 Ca 0.26 -0.91 0.00 0.00 0.82 0.00 0.00 66.70 66.87 1kug h VAL 35 Cb -0.08 0.73 -0.04 0.00 -1.52 0.00 0.00 31.29 30.38 1kug h VAL 35 CO -0.05 0.34 0.57 0.45 0.02 0.00 0.00 177.57 178.90 1kug h HIS 36 N 0.84 1.19 -0.40 1.57 3.86 -0.52 -0.75 115.15 120.93 1kug h HIS 36 Ca 0.18 0.01 -0.05 0.00 -1.16 0.00 0.00 60.37 59.35 1kug h HIS 36 Cb 0.36 -0.39 -0.02 0.00 1.06 0.00 0.00 27.41 28.42 1kug h HIS 36 CO 0.03 0.77 0.05 0.37 0.86 0.00 0.00 177.93 180.01 1kug h GLN 37 N 1.25 0.62 -0.27 2.45 4.15 -0.81 -0.27 115.11 122.23 1kug h GLN 37 Ca 0.33 -0.13 -0.03 0.00 0.77 0.00 0.00 58.65 59.60 1kug h GLN 37 Cb -0.09 -0.09 -0.01 0.00 0.21 0.00 0.00 27.48 27.50 1kug h GLN 37 CO -0.07 0.60 0.05 0.52 -1.93 0.00 0.00 178.83 178.01 1kug h MET 38 N 0.60 0.43 -0.96 1.69 2.86 -0.56 -2.27 114.93 116.73 1kug h MET 38 Ca 0.13 -0.11 0.00 0.00 -2.06 0.00 0.00 59.70 57.67 1kug h MET 38 Cb 0.30 -0.05 -0.05 0.00 0.06 0.00 0.00 31.60 31.86 1kug h MET 38 CO 0.00 0.54 0.62 0.28 1.06 0.00 0.00 176.91 179.41 1kug h VAL 39 N 0.26 1.25 -0.80 -2.22 2.07 -0.66 -0.35 116.25 115.80 1kug h VAL 39 Ca 0.08 -0.49 -0.02 0.00 0.82 0.00 0.00 66.70 67.10 1kug h VAL 39 Cb 0.31 -0.14 -0.04 0.00 -1.52 0.00 0.00 31.29 29.90 1kug h VAL 39 CO 0.00 0.25 0.42 0.28 0.02 0.00 0.00 177.57 178.54 1kug h SER 40 N 1.31 1.01 -0.49 0.57 0.02 -0.89 0.71 113.55 115.79 1kug h SER 40 Ca 0.35 -0.10 -0.13 0.00 -0.84 0.00 0.00 61.79 61.07 1kug h SER 40 Cb -0.12 -0.26 -0.01 0.00 0.14 0.00 0.00 62.40 62.15 1kug h SER 40 CO -0.07 0.82 -0.21 0.78 -1.14 0.00 0.00 176.83 177.01 1kug h ASN 41 N 1.12 1.03 -0.43 3.07 2.35 -0.77 -1.93 115.58 120.02 1kug h ASN 41 Ca 0.28 -0.39 -0.04 0.00 -0.55 0.00 0.00 56.30 55.60 1kug h ASN 41 Cb 0.06 -0.28 -0.02 0.00 0.05 0.00 0.00 38.32 38.13 1kug h ASN 41 CO -0.04 1.19 0.10 0.40 -1.65 0.00 0.00 177.43 177.44 1kug h ILE 42 N 0.87 1.23 -0.63 2.81 2.04 -0.52 -0.56 117.51 122.75 1kug h ILE 42 Ca 0.11 -0.80 0.01 0.00 1.00 0.00 0.00 64.86 65.19 1kug h ILE 42 Cb 0.79 0.93 -0.03 0.00 -0.74 0.00 0.00 36.82 37.77 1kug h ILE 42 CO 0.07 0.28 0.41 -1.13 0.00 0.00 0.00 178.15 177.77 1kug h ASN 43 N 0.56 0.69 -0.51 1.72 -1.24 -0.83 -0.92 115.58 115.05 1kug h ASN 43 Ca 0.13 -0.01 -0.00 0.00 0.71 0.00 0.00 56.30 57.13 1kug h ASN 43 Cb 0.32 -0.16 -0.02 0.00 0.73 0.00 0.00 38.32 39.18 1kug h ASN 43 CO 0.00 0.49 0.30 -0.08 -1.29 0.00 0.00 177.43 176.86 1kug h GLU 44 N 0.82 0.70 0.00 6.67 4.57 -0.97 -2.35 114.58 124.01 1kug h GLU 44 Ca 0.24 -0.07 -0.04 0.00 -1.18 0.00 0.00 59.36 58.32 1kug h GLU 44 Cb -0.05 -0.14 -0.01 0.00 -0.16 0.00 0.00 28.75 28.39 1kug h GLU 44 CO -0.07 0.51 -0.18 0.52 -1.18 0.00 0.00 179.01 178.61 1kug h MET 45 N 0.68 0.00 -0.01 1.92 2.86 -0.56 -2.46 114.93 117.37 1kug h MET 45 Ca 0.18 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.82 1kug h MET 45 Cb -0.00 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.66 1kug h MET 45 CO -0.03 0.18 -0.02 0.00 1.06 0.00 0.00 176.91 178.10 1kug h ARG 47 N 1.89 0.98 0.00 0.00 3.08 -1.07 -0.99 114.38 118.28 1kug h ARG 47 Ca 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 59.98 59.99 1kug h ARG 47 Cb 0.42 -0.22 0.00 0.00 0.08 0.00 0.00 29.97 30.25 1kug h ARG 47 CO 0.00 0.65 0.00 -2.30 -1.07 0.00 0.00 179.97 177.25 1kug n PRO 48 N -4.57 0.09 0.00 0.04 -0.02 -1.26 -1.10 135.00 128.17 1kug n PRO 48 Ca 0.08 0.40 0.13 0.00 -2.02 0.00 0.00 63.50 62.08 1kug n PRO 48 Cb 0.03 -1.69 0.28 0.00 -0.02 0.00 0.00 33.50 32.10 1kug n PRO 48 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 1kug n LEU 49 N -1.85 1.64 -3.64 2.45 4.77 -0.40 -4.74 117.00 115.23 1kug n LEU 49 Ca 0.02 -0.54 -0.25 0.00 -0.03 0.00 0.00 56.01 55.21 1kug n LEU 49 Cb 0.15 -0.05 0.07 0.00 -2.33 0.00 0.00 43.42 41.26 1kug n LEU 49 CO 0.13 0.29 0.23 -3.20 -1.33 0.00 0.00 177.39 173.51 1kug n ASN 50 N -0.05 -6.16 -4.32 -1.43 5.15 -0.26 -4.71 115.26 103.48 1kug n ASN 50 Ca 0.13 -0.57 -0.35 0.00 -0.60 0.00 0.00 54.58 53.19 1kug n ASN 50 Cb 0.41 -4.89 -0.14 0.00 -0.53 0.00 0.00 39.78 34.64 1kug n ASN 50 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 1kug s ILE 51 N -3.32 3.40 -0.18 -1.44 1.01 -1.16 -1.48 121.20 118.03 1kug s ILE 51 Ca 0.60 -0.48 -0.23 0.00 0.00 0.00 0.00 60.65 60.54 1kug s ILE 51 Cb -0.27 -2.55 -0.02 0.00 0.01 0.00 0.00 42.46 39.63 1kug s ILE 51 CO 0.74 0.42 0.71 0.00 0.00 0.00 0.00 174.94 176.82 1kug s ALA 52 N 1.44 3.53 -0.20 9.38 0.00 -0.31 -4.52 121.76 131.08 1kug s ALA 52 Ca 0.05 -0.13 -0.08 0.00 0.00 0.00 0.00 51.96 51.80 1kug s ALA 52 Cb -0.14 -3.08 -0.04 0.00 0.00 0.00 0.00 23.12 19.86 1kug s ALA 52 CO -0.03 -0.58 0.07 0.42 0.00 0.00 0.00 175.76 175.65 1kug s ILE 53 N 1.97 4.73 0.12 0.00 -1.09 -1.26 -1.20 121.20 124.47 1kug s ILE 53 Ca 0.33 -0.05 0.06 0.00 -2.23 0.00 0.00 60.65 58.76 1kug s ILE 53 Cb -0.16 -3.16 -0.04 0.00 -1.58 0.00 0.00 42.46 37.53 1kug s ILE 53 CO 0.11 0.42 -0.14 0.42 -1.23 0.00 0.00 174.94 174.52 1kug s THR 54 N 0.70 1.33 -0.70 2.92 -4.23 -0.80 -4.86 115.64 110.01 1kug s THR 54 Ca 0.04 -1.66 -0.19 0.00 -1.18 0.00 0.00 61.69 58.70 1kug s THR 54 Cb -0.13 -1.48 0.11 0.00 1.34 0.00 0.00 72.50 72.34 1kug s THR 54 CO 0.02 -0.37 0.85 -0.22 -0.54 0.00 0.00 174.62 174.36 1kug s LEU 55 N -2.34 5.22 0.20 4.79 2.96 -1.26 -0.14 118.68 128.12 1kug s LEU 55 Ca 0.07 -1.58 0.06 0.00 -0.22 0.00 0.00 54.13 52.47 1kug s LEU 55 Cb -0.06 -2.34 0.11 0.00 0.50 0.00 0.00 46.19 44.41 1kug s LEU 55 CO 0.03 -1.13 1.46 0.00 -1.32 0.00 0.00 176.35 175.39 1kug h ALA 56 N 9.07 0.69 -2.34 5.97 0.00 -0.77 -3.47 119.26 128.41 1kug h ALA 56 Ca -0.16 -0.67 -0.07 0.00 0.00 0.00 0.00 54.91 54.01 1kug h ALA 56 Cb 1.07 -0.10 -0.23 0.00 0.00 0.00 0.00 17.79 18.53 1kug h ALA 56 CO 1.09 0.89 -0.08 -1.17 0.00 0.00 0.00 179.25 179.98 1kug s LEU 57 N -7.46 -0.32 -0.14 0.00 2.96 -1.04 -5.00 118.68 107.68 1kug s LEU 57 Ca -0.02 1.17 0.02 0.00 -0.22 0.00 0.00 54.13 55.08 1kug s LEU 57 Cb 0.11 1.93 0.01 0.00 0.50 0.00 0.00 46.19 48.74 1kug s LEU 57 CO 0.80 -0.21 -0.19 -0.22 -1.32 0.00 0.00 176.35 175.21 1kug s LEU 58 N 0.78 1.98 -0.17 -0.68 2.96 -1.26 -1.15 118.68 121.14 1kug s LEU 58 Ca -0.04 -0.56 0.01 0.00 -0.22 0.00 0.00 54.13 53.32 1kug s LEU 58 Cb -0.05 -1.34 0.03 0.00 0.50 0.00 0.00 46.19 45.33 1kug s LEU 58 CO -0.06 0.04 -0.12 -0.62 -1.32 0.00 0.00 176.35 174.27 1kug s ASP 59 N 1.01 3.04 -0.21 3.68 2.15 -0.42 -4.99 116.67 120.92 1kug s ASP 59 Ca -0.03 -0.69 -0.05 0.00 0.43 0.00 0.00 52.55 52.21 1kug s ASP 59 Cb -0.15 -1.20 -0.02 0.00 -0.30 0.00 0.00 42.92 41.26 1kug s ASP 59 CO -0.05 -0.10 -0.01 -0.69 -0.17 0.00 0.00 175.17 174.15 1kug s VAL 60 N 1.45 3.79 -1.34 1.11 1.01 -1.26 -0.69 120.40 124.46 1kug s VAL 60 Ca 0.02 -0.36 -0.14 0.00 0.00 0.00 0.00 61.98 61.49 1kug s VAL 60 Cb -0.15 -2.72 0.09 0.00 0.00 0.00 0.00 36.38 33.60 1kug s VAL 60 CO -0.09 0.42 1.91 0.79 0.00 0.00 0.00 175.10 178.12 1kug n TRP 61 N 4.48 3.99 0.38 5.22 8.01 0.12 -4.77 117.44 134.89 1kug n TRP 61 Ca -0.17 -2.95 0.14 0.00 -1.31 0.00 0.00 57.50 53.20 1kug n TRP 61 Cb 0.51 -2.43 0.52 0.00 -2.01 0.00 0.00 31.31 27.90 1kug n TRP 61 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 177.69 177.34 1kug h SER 62 N 6.61 0.00 0.00 -0.99 4.64 -1.90 -3.26 113.55 118.64 1kug h SER 62 Ca 0.47 0.00 -0.30 0.00 -0.47 0.00 0.00 61.79 61.49 1kug h SER 62 Cb 0.74 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 62.79 1kug h SER 62 CO 1.62 0.00 -1.96 1.21 -0.87 0.00 0.00 176.83 176.83 1kug n GLU 63 N -2.53 0.50 -3.61 4.77 2.13 -1.26 -5.06 120.64 115.57 1kug n GLU 63 Ca 0.02 0.21 -0.08 0.00 0.66 0.00 0.00 57.16 57.98 1kug n GLU 63 Cb 0.30 -1.35 -0.02 0.00 0.27 0.00 0.00 31.44 30.64 1kug n GLU 63 CO 0.00 0.00 0.00 -1.59 -0.41 0.00 0.00 177.13 175.13 1kug s LYS 64 N -2.54 1.23 0.25 5.31 -2.85 -1.26 -5.07 119.74 114.81 1kug s LYS 64 Ca -0.32 -0.57 -0.30 0.00 -1.00 0.00 0.00 55.97 53.79 1kug s LYS 64 Cb 0.11 0.49 -0.09 0.00 -2.06 0.00 0.00 37.83 36.28 1kug s LYS 64 CO 0.41 -0.55 1.08 -0.51 0.10 0.00 0.00 175.35 175.88 1kug s ASP 65 N -2.75 7.32 0.00 0.03 -0.00 -1.26 -4.74 116.67 115.26 1kug s ASP 65 Ca 0.07 2.18 0.25 0.00 -0.00 0.00 0.00 52.55 55.05 1kug s ASP 65 Cb -0.02 -2.62 0.48 0.00 -0.00 0.00 0.00 42.92 40.76 1kug s ASP 65 CO -0.04 -0.12 1.39 0.49 -0.00 0.00 0.00 175.17 176.89 1kug n PHE 66 N 1.53 0.00 -4.20 4.23 3.01 -1.26 -4.89 117.46 115.88 1kug n PHE 66 Ca -0.00 0.00 -0.12 0.00 1.01 0.00 0.00 57.45 58.34 1kug n PHE 66 Cb 0.45 -0.07 -0.10 0.00 -0.01 0.00 0.00 39.48 39.75 1kug n PHE 66 CO 0.00 0.00 0.00 0.96 1.01 0.00 0.00 176.76 178.73 1kug s ILE 67 N -2.46 0.34 -0.94 4.37 -4.36 -1.26 -5.07 121.20 111.82 1kug s ILE 67 Ca 0.23 -1.95 -0.22 0.00 -0.26 0.00 0.00 60.65 58.45 1kug s ILE 67 Cb 0.19 -2.14 0.07 0.00 1.25 0.00 0.00 42.46 41.83 1kug s ILE 67 CO 0.53 -0.41 1.31 -0.89 0.24 0.00 0.00 174.94 175.72 1kug s THR 68 N -3.89 4.13 0.16 8.37 2.01 -1.26 -4.97 115.64 120.19 1kug s THR 68 Ca 0.26 -0.81 -0.30 0.00 0.31 0.00 0.00 61.69 61.14 1kug s THR 68 Cb 0.07 -4.95 -0.08 0.00 0.01 0.00 0.00 72.50 67.56 1kug s THR 68 CO 0.04 -1.79 1.24 -0.69 -0.69 0.00 0.00 174.62 172.73 1kug s VAL 69 N 4.41 3.55 0.33 3.82 1.01 -1.26 -4.78 120.40 127.48 1kug s VAL 69 Ca 0.40 1.24 -0.02 0.00 0.00 0.00 0.00 61.98 63.59 1kug s VAL 69 Cb -0.03 -3.79 -0.00 0.00 0.00 0.00 0.00 36.38 32.56 1kug s VAL 69 CO -0.06 0.17 0.46 0.00 0.00 0.00 0.00 175.10 175.67 1kug s GLN 70 N 0.17 1.87 0.28 2.72 -2.07 -1.26 -5.07 119.66 116.30 1kug s GLN 70 Ca 0.56 -1.74 0.01 0.00 -1.82 0.00 0.00 55.36 52.37 1kug s GLN 70 Cb -0.33 0.43 0.42 0.00 -1.09 0.00 0.00 33.01 32.44 1kug s GLN 70 CO 0.35 -0.77 1.77 0.00 -1.32 0.00 0.00 175.29 175.32 1kug h ALA 71 N 2.13 1.16 -1.90 2.60 0.00 -1.93 -3.40 119.26 117.92 1kug h ALA 71 Ca -0.28 -0.28 -0.57 0.00 0.00 0.00 0.00 54.91 53.78 1kug h ALA 71 Cb 1.24 -0.16 -0.06 0.00 0.00 0.00 0.00 17.79 18.81 1kug h ALA 71 CO 0.39 0.53 0.89 0.34 0.00 0.00 0.00 179.25 181.41 1kug s ASP 72 N -6.73 6.80 0.17 0.00 2.15 -1.26 -0.07 116.67 117.74 1kug s ASP 72 Ca -0.08 0.95 -0.12 0.00 0.43 0.00 0.00 52.55 53.73 1kug s ASP 72 Cb 0.14 -2.54 0.08 0.00 -0.30 0.00 0.00 42.92 40.30 1kug s ASP 72 CO 0.79 -1.01 1.76 0.00 -0.17 0.00 0.00 175.17 176.54 1kug h ALA 73 N 8.63 0.76 -0.69 3.66 0.00 -1.88 -1.23 119.26 128.51 1kug h ALA 73 Ca -0.22 -0.13 -0.02 0.00 0.00 0.00 0.00 54.91 54.54 1kug h ALA 73 Cb 1.07 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 18.59 1kug h ALA 73 CO 1.06 0.32 0.33 -1.35 0.00 0.00 0.00 179.25 179.61 1kug h PRO 74 N 0.80 0.98 -0.31 0.00 0.11 -1.96 0.97 132.00 132.58 1kug h PRO 74 Ca 0.20 -0.13 -0.04 0.00 0.11 0.00 0.00 66.00 66.14 1kug h PRO 74 Cb 0.11 -0.18 -0.01 0.00 0.11 0.00 0.00 31.00 31.02 1kug h PRO 74 CO -0.03 0.75 0.04 1.15 -0.21 0.00 0.00 178.00 179.71 1kug h THR 75 N 0.98 1.24 -0.85 -1.15 2.02 -1.89 -1.47 112.91 111.79 1kug h THR 75 Ca 0.24 -0.83 -0.01 0.00 0.77 0.00 0.00 66.41 66.57 1kug h THR 75 Cb 0.09 1.18 -0.04 0.00 -1.74 0.00 0.00 68.15 67.64 1kug h THR 75 CO -0.03 0.27 0.48 0.74 0.37 0.00 0.00 175.52 177.35 1kug h THR 76 N 0.35 1.25 -0.89 3.16 2.02 -0.80 -1.84 112.91 116.15 1kug h THR 76 Ca 0.09 -0.59 -0.01 0.00 0.77 0.00 0.00 66.41 66.68 1kug h THR 76 Cb 0.36 0.09 -0.04 0.00 -1.74 0.00 0.00 68.15 66.82 1kug h THR 76 CO 0.01 0.27 0.51 0.00 0.37 0.00 0.00 175.52 176.68 1kug h ALA 77 N 1.26 1.14 -0.52 6.16 0.00 -0.48 0.36 119.26 127.18 1kug h ALA 77 Ca 0.30 -0.11 -0.07 0.00 0.00 0.00 0.00 54.91 55.03 1kug h ALA 77 Cb 0.01 -0.36 -0.02 0.00 0.00 0.00 0.00 17.79 17.42 1kug h ALA 77 CO -0.05 0.62 0.04 0.78 0.00 0.00 0.00 179.25 180.64 1kug h GLY 78 N 1.23 0.95 1.29 0.00 0.00 -0.77 0.16 103.07 105.94 1kug h GLY 78 Ca 0.32 -0.67 -0.09 0.00 0.00 0.00 0.00 47.33 46.89 1kug h GLY 78 CO -0.06 0.62 -0.07 1.41 0.00 0.00 0.00 176.54 178.44 1kug h LEU 79 N 0.76 0.83 -0.39 3.11 3.38 -1.06 -1.64 115.31 120.29 1kug h LEU 79 Ca 0.15 -0.24 -0.07 0.00 0.09 0.00 0.00 57.88 57.82 1kug h LEU 79 Cb 0.46 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 40.98 1kug h LEU 79 CO 0.02 0.94 -0.01 0.15 0.09 0.00 0.00 178.44 179.62 1kug h PHE 80 N 0.77 0.76 -0.73 1.13 3.57 -0.65 -1.37 116.94 120.42 1kug h PHE 80 Ca 0.13 -0.14 -0.02 0.00 3.53 0.00 0.00 57.97 61.48 1kug h PHE 80 Cb 0.57 -0.20 -0.03 0.00 2.79 0.00 0.00 35.95 39.08 1kug h PHE 80 CO 0.03 0.79 0.38 0.78 -2.23 0.00 0.00 178.31 178.06 1kug h GLY 81 N 0.52 1.10 0.91 2.40 0.00 -0.52 0.29 103.07 107.78 1kug h GLY 81 Ca 0.11 -0.51 -0.05 0.00 0.00 0.00 0.00 47.33 46.88 1kug h GLY 81 CO 0.02 0.49 0.01 -0.55 0.00 0.00 0.00 176.54 176.51 1kug h ASP 82 N 1.03 0.60 -0.18 0.19 3.45 -1.09 -1.44 116.42 118.97 1kug h ASP 82 Ca 0.26 -0.30 -0.11 0.00 0.43 0.00 0.00 57.03 57.30 1kug h ASP 82 Cb 0.06 -0.16 -0.01 0.00 -0.56 0.00 0.00 39.33 38.66 1kug h ASP 82 CO -0.04 0.75 -0.26 -0.25 -1.57 0.00 0.00 179.24 177.88 1kug h TRP 83 N 0.43 0.74 -0.51 4.55 7.01 -0.86 -0.96 115.95 126.35 1kug h TRP 83 Ca 0.10 -0.17 -0.02 0.00 2.11 0.00 0.00 58.89 60.91 1kug h TRP 83 Cb 0.44 -0.18 -0.02 0.00 -2.10 0.00 0.00 29.16 27.30 1kug h TRP 83 CO 0.03 0.84 0.24 -0.09 -2.79 0.00 0.00 178.44 176.68 1kug h ARG 84 N 0.56 0.73 -0.27 2.65 2.43 -0.20 0.26 114.38 120.54 1kug h ARG 84 Ca 0.08 -0.11 -0.13 0.00 -0.81 0.00 0.00 59.98 59.01 1kug h ARG 84 Cb 0.74 -0.13 -0.01 0.00 -0.42 0.00 0.00 29.97 30.15 1kug h ARG 84 CO 0.06 0.61 -0.37 1.49 -1.51 0.00 0.00 179.97 180.25 1kug h GLU 85 N 0.68 0.63 0.15 0.20 4.22 -0.98 0.34 114.58 119.81 1kug h GLU 85 Ca 0.17 -0.31 -0.32 0.00 0.08 0.00 0.00 59.36 58.99 1kug h GLU 85 Cb 0.12 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.37 1kug h GLU 85 CO -0.02 0.90 -1.54 -0.09 -2.18 0.00 0.00 179.01 176.08 1kug h ARG 86 N 0.52 0.32 0.00 1.92 2.43 -1.00 -3.42 114.38 115.15 1kug h ARG 86 Ca 0.05 -0.55 -0.00 0.00 -0.81 0.00 0.00 59.98 58.66 1kug h ARG 86 Cb 0.88 0.21 -0.00 0.00 -0.42 0.00 0.00 29.97 30.63 1kug h ARG 86 CO 0.08 1.21 -0.21 0.28 -1.51 0.00 0.00 179.97 179.81 1kug n VAL 87 N -3.53 1.20 -0.23 0.20 0.31 0.89 -4.67 118.33 112.50 1kug n VAL 87 Ca -0.17 0.34 -0.03 0.00 -0.01 0.00 0.00 64.34 64.47 1kug n VAL 87 Cb 1.06 -1.69 0.08 0.00 -0.91 0.00 0.00 33.84 32.38 1kug n VAL 87 CO 0.00 0.00 0.00 0.25 -1.32 0.00 0.00 176.83 175.76 1kug h LEU 88 N -0.14 0.62 -2.05 7.52 5.85 -1.24 -1.58 115.31 124.30 1kug h LEU 88 Ca -0.01 0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.71 1kug h LEU 88 Cb 0.21 -0.12 -0.00 0.00 0.37 0.00 0.00 40.66 41.12 1kug h LEU 88 CO -0.00 0.42 -0.06 -0.07 -0.34 0.00 0.00 178.44 178.39 1kug h LEU 89 N 0.76 0.00 -0.03 2.25 3.38 -1.15 -1.50 115.31 119.01 1kug h LEU 89 Ca 0.28 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.25 1kug h LEU 89 Cb 0.09 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.84 1kug h LEU 89 CO -0.14 0.06 0.00 0.11 0.09 0.00 0.00 178.44 178.56 1kug h LYS 90 N 0.00 0.00 0.07 1.13 1.79 -1.54 -3.31 116.57 114.71 1kug h LYS 90 Ca -0.00 0.00 -0.09 0.00 -2.18 0.00 0.00 60.65 58.38 1kug h LYS 90 Cb 0.31 0.00 0.01 0.00 -1.58 0.00 0.00 32.23 30.97 1kug h LYS 90 CO 0.01 0.00 -0.38 0.87 -1.08 0.00 0.00 179.45 178.87 1kug h LYS 91 N 0.00 0.14 -1.94 3.15 1.57 -1.09 -3.47 116.57 114.92 1kug h LYS 91 Ca 0.00 -0.24 -0.00 0.00 -1.87 0.00 0.00 60.65 58.54 1kug h LYS 91 Cb 0.91 0.09 -0.22 0.00 0.08 0.00 0.00 32.23 33.09 1kug h LYS 91 CO 0.00 1.11 0.12 0.21 -0.57 0.00 0.00 179.45 180.33 1kug s LYS 92 N -2.34 0.74 0.40 3.15 2.20 -1.12 -5.15 119.74 117.63 1kug s LYS 92 Ca -0.16 1.04 -0.25 0.00 -0.36 0.00 0.00 55.97 56.24 1kug s LYS 92 Cb -0.01 0.27 -0.08 0.00 -1.51 0.00 0.00 37.83 36.50 1kug s LYS 92 CO 0.76 -0.12 1.18 1.21 -0.36 0.00 0.00 175.35 178.02 1kug s ASN 93 N 0.92 6.48 0.26 1.43 2.47 -1.26 -4.47 114.94 120.77 1kug s ASN 93 Ca -0.04 2.38 -0.22 0.00 0.42 0.00 0.00 52.86 55.40 1kug s ASN 93 Cb -0.05 -2.62 0.03 0.00 -1.45 0.00 0.00 41.25 37.16 1kug s ASN 93 CO -0.09 -0.70 0.76 -1.38 -3.72 0.00 0.00 177.10 171.97 1kug s HIS 94 N -1.40 -0.18 -0.15 0.43 -3.43 -1.26 -4.96 115.29 104.34 1kug s HIS 94 Ca 0.57 -0.27 0.17 0.00 -0.80 0.00 0.00 55.06 54.74 1kug s HIS 94 Cb -0.31 0.70 -0.24 0.00 -1.43 0.00 0.00 32.58 31.30 1kug s HIS 94 CO 0.39 -1.18 0.29 -0.25 -2.00 0.00 0.00 174.74 171.99 1kug n ASP 95 N -0.48 0.27 -3.66 7.38 10.43 0.48 -4.99 116.55 125.99 1kug n ASP 95 Ca -0.04 0.13 -0.14 0.00 2.57 0.00 0.00 54.79 57.30 1kug n ASP 95 Cb 0.59 0.74 -0.08 0.00 1.84 0.00 0.00 41.12 44.22 1kug n ASP 95 CO 0.00 0.00 0.00 -2.28 -1.07 0.00 0.00 177.20 173.85 1kug s HIS 96 N -2.61 -0.61 -0.01 1.24 5.04 -1.19 -3.39 115.29 113.75 1kug s HIS 96 Ca -0.08 1.42 0.05 0.00 -1.54 0.00 0.00 55.06 54.91 1kug s HIS 96 Cb 0.07 0.24 -0.01 0.00 0.04 0.00 0.00 32.58 32.92 1kug s HIS 96 CO 0.83 -0.36 -0.16 0.00 -2.34 0.00 0.00 174.74 172.72 1kug s ALA 97 N -0.01 1.32 -0.03 1.58 0.00 -0.50 -1.06 121.76 123.06 1kug s ALA 97 Ca -0.02 -0.68 0.07 0.00 0.00 0.00 0.00 51.96 51.32 1kug s ALA 97 Cb -0.04 -0.34 -0.02 0.00 0.00 0.00 0.00 23.12 22.73 1kug s ALA 97 CO 0.02 0.32 -0.23 -0.65 0.00 0.00 0.00 175.76 175.22 1kug s GLN 98 N -0.37 2.03 -0.24 0.00 -0.21 -0.28 -1.87 119.66 118.72 1kug s GLN 98 Ca 0.06 -0.83 -0.13 0.00 0.02 0.00 0.00 55.36 54.48 1kug s GLN 98 Cb -0.06 -1.88 -0.04 0.00 1.00 0.00 0.00 33.01 32.02 1kug s GLN 98 CO -0.01 0.46 0.29 -1.17 -2.12 0.00 0.00 175.29 172.74 1kug s LEU 99 N -0.41 4.09 -0.18 2.90 2.96 -0.38 -1.02 118.68 126.64 1kug s LEU 99 Ca 0.05 0.25 -0.08 0.00 -0.22 0.00 0.00 54.13 54.13 1kug s LEU 99 Cb -0.10 -2.31 -0.04 0.00 0.50 0.00 0.00 46.19 44.24 1kug s LEU 99 CO 0.00 -0.06 0.10 -0.76 -1.32 0.00 0.00 176.35 174.32 1kug s LEU 100 N 1.52 4.08 0.08 -0.68 1.43 0.37 -0.59 118.68 124.89 1kug s LEU 100 Ca 0.13 0.22 -0.08 0.00 -1.03 0.00 0.00 54.13 53.37 1kug s LEU 100 Cb -0.15 -2.03 -0.01 0.00 0.03 0.00 0.00 46.19 44.03 1kug s LEU 100 CO 0.08 0.23 0.16 0.28 0.23 0.00 0.00 176.35 177.33 1kug s THR 101 N 0.07 0.15 -2.30 5.49 -1.32 -0.60 -1.88 115.64 115.25 1kug s THR 101 Ca 0.08 -1.22 0.23 0.00 -1.21 0.00 0.00 61.69 59.57 1kug s THR 101 Cb -0.12 -1.31 0.50 0.00 -1.51 0.00 0.00 72.50 70.07 1kug s THR 101 CO -0.00 -0.67 1.46 -0.67 -2.21 0.00 0.00 174.62 172.52 1kug n ASP 102 N 0.05 3.53 -4.67 8.08 4.64 -1.26 -0.26 116.55 126.65 1kug n ASP 102 Ca -0.15 -1.99 -0.45 0.00 -1.38 0.00 0.00 54.79 50.82 1kug n ASP 102 Cb 0.62 -0.33 -0.03 0.00 -1.04 0.00 0.00 41.12 40.34 1kug n ASP 102 CO 0.00 0.00 0.00 0.41 -0.82 0.00 0.00 177.20 176.79 1kug n THR 103 N 1.49 0.70 -2.65 5.18 -1.04 -1.26 -4.88 114.28 111.82 1kug n THR 103 Ca 0.21 -0.17 -0.43 0.00 -2.04 0.00 0.00 64.05 61.62 1kug n THR 103 Cb 0.59 -1.52 -0.01 0.00 -1.82 0.00 0.00 70.33 67.58 1kug n THR 103 CO 0.00 0.00 0.00 0.21 -0.64 0.00 0.00 175.07 174.64 1kug s ASN 104 N 0.47 6.78 0.59 8.00 3.04 -1.26 -4.90 114.94 127.66 1kug s ASN 104 Ca 0.71 -2.25 -0.20 0.00 0.04 0.00 0.00 52.86 51.16 1kug s ASN 104 Cb -0.65 -2.54 -0.03 0.00 -1.54 0.00 0.00 41.25 36.49 1kug s ASN 104 CO 0.46 -1.19 1.30 0.49 -3.04 0.00 0.00 177.10 175.13 1kug n PHE 105 N 8.03 2.04 -0.74 0.43 0.99 -1.26 -4.82 117.46 122.13 1kug n PHE 105 Ca 0.42 0.43 -0.31 0.00 -0.00 0.00 0.00 57.45 57.98 1kug n PHE 105 Cb 0.47 -2.31 0.16 0.00 -1.00 0.00 0.00 39.48 36.80 1kug n PHE 105 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 1kug s ALA 106 N -1.34 1.52 -1.50 4.37 0.00 0.89 -3.35 121.76 122.35 1kug s ALA 106 Ca 0.77 0.60 -0.03 0.00 0.00 0.00 0.00 51.96 53.29 1kug s ALA 106 Cb -0.40 -3.45 0.01 0.00 0.00 0.00 0.00 23.12 19.28 1kug s ALA 106 CO 0.45 -2.71 0.33 0.54 0.00 0.00 0.00 175.76 174.38 1kug n ARG 107 N -4.16 -3.40 -3.85 0.00 1.74 -1.26 -2.49 116.66 103.24 1kug n ARG 107 Ca 0.12 0.82 -0.27 0.00 -0.77 0.00 0.00 57.85 57.75 1kug n ARG 107 Cb 0.52 -5.57 0.02 0.00 -1.02 0.00 0.00 32.46 26.41 1kug n ARG 107 CO 0.00 0.00 0.00 -1.71 -1.52 0.00 0.00 177.63 174.40 1kug n ASN 108 N -2.24 -2.90 -4.75 0.55 4.05 -1.23 -4.91 115.26 103.83 1kug n ASN 108 Ca -0.14 -0.83 -0.38 0.00 0.45 0.00 0.00 54.58 53.69 1kug n ASN 108 Cb 0.63 -3.83 -0.06 0.00 1.23 0.00 0.00 39.78 37.74 1kug n ASN 108 CO 0.00 0.00 0.00 -0.89 -3.05 0.00 0.00 177.26 173.32 1kug s THR 109 N -3.51 5.18 -0.61 -0.44 2.01 -1.04 -4.96 115.64 112.27 1kug s THR 109 Ca 0.35 0.82 0.11 0.00 0.31 0.00 0.00 61.69 63.28 1kug s THR 109 Cb -0.18 -3.74 -0.09 0.00 0.01 0.00 0.00 72.50 68.50 1kug s THR 109 CO 0.83 0.40 0.50 2.30 -0.69 0.00 0.00 174.62 177.96 1kug n ILE 110 N 3.21 0.00 -3.58 1.82 -5.35 -1.26 -4.26 119.36 109.94 1kug n ILE 110 Ca -0.10 -0.28 -0.06 0.00 -0.27 0.00 0.00 62.75 62.04 1kug n ILE 110 Cb 0.52 1.03 -0.03 0.00 -1.74 0.00 0.00 39.64 39.42 1kug n ILE 110 CO 0.00 0.00 0.00 -0.83 -1.76 0.00 0.00 176.55 173.96 1kug s GLY 111 N -1.87 -0.25 -0.11 3.28 0.00 -1.26 -0.91 107.32 106.19 1kug s GLY 111 Ca 0.05 1.82 -0.26 0.00 0.00 0.00 0.00 44.72 46.33 1kug s GLY 111 CO 0.40 0.72 0.62 0.86 0.00 0.00 0.00 173.10 175.70 1kug s TRP 112 N -1.97 -0.62 0.19 1.90 -0.00 -0.47 -5.01 118.94 112.96 1kug s TRP 112 Ca 0.06 1.22 -0.17 0.00 -0.00 0.00 0.00 56.10 57.21 1kug s TRP 112 Cb -0.01 0.31 0.03 0.00 -0.00 0.00 0.00 33.47 33.80 1kug s TRP 112 CO -0.04 -0.49 0.51 0.00 -0.00 0.00 0.00 176.95 176.92 1kug s ALA 113 N -0.69 -0.94 0.34 5.86 0.00 -1.26 -1.23 121.76 123.85 1kug s ALA 113 Ca -0.08 -0.19 -0.25 0.00 0.00 0.00 0.00 51.96 51.44 1kug s ALA 113 Cb -0.02 0.84 -0.10 0.00 0.00 0.00 0.00 23.12 23.84 1kug s ALA 113 CO 0.06 -0.78 0.95 0.71 0.00 0.00 0.00 175.76 176.70 1kug s TYR 114 N -3.86 3.61 -0.15 0.00 2.02 -1.24 -4.93 117.35 112.80 1kug s TYR 114 Ca 0.08 1.75 -0.20 0.00 -0.37 0.00 0.00 57.07 58.33 1kug s TYR 114 Cb -0.01 -2.92 -0.03 0.00 -0.40 0.00 0.00 41.96 38.60 1kug s TYR 114 CO -0.04 0.12 0.59 0.08 -1.57 0.00 0.00 175.55 174.74 1kug s VAL 115 N -1.72 5.08 -0.98 0.71 1.01 -1.26 -3.34 120.40 119.91 1kug s VAL 115 Ca 0.52 1.16 0.00 0.00 0.00 0.00 0.00 61.98 63.66 1kug s VAL 115 Cb -0.17 -3.92 0.00 0.00 0.00 0.00 0.00 36.38 32.29 1kug s VAL 115 CO 0.22 0.21 0.00 0.61 0.00 0.00 0.00 175.10 176.14 1kug n GLY 116 N 3.50 0.47 0.83 4.51 0.00 -0.01 -4.87 105.19 109.62 1kug n GLY 116 Ca -0.03 -0.50 0.04 0.00 0.00 0.00 0.00 46.02 45.53 1kug n GLY 116 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1kug n ARG 117 N -2.30 2.18 -1.59 1.61 5.12 -0.90 -4.78 116.66 115.99 1kug n ARG 117 Ca -0.11 -2.94 -0.49 0.00 -1.93 0.00 0.00 57.85 52.37 1kug n ARG 117 Cb 0.48 -1.76 -0.04 0.00 -1.16 0.00 0.00 32.46 29.98 1kug n ARG 117 CO 0.00 0.00 0.00 -0.12 -1.93 0.00 0.00 177.63 175.58 1kug n MET 118 N -0.92 1.30 0.00 5.56 0.00 -0.70 -1.35 117.12 121.01 1kug n MET 118 Ca 0.25 0.46 0.00 0.00 -0.00 0.00 0.00 57.70 58.41 1kug n MET 118 Cb 0.89 -2.02 0.00 0.00 0.00 0.00 0.00 33.22 32.09 1kug n MET 118 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 1kug s ASP 120 N -1.72 6.65 0.26 0.00 -1.08 -0.45 -4.87 116.67 115.46 1kug s ASP 120 Ca 0.00 2.65 -0.03 0.00 -0.52 0.00 0.00 52.55 54.65 1kug s ASP 120 Cb 0.00 -2.62 0.39 0.00 -1.46 0.00 0.00 42.92 39.24 1kug s ASP 120 CO 0.00 -0.71 1.87 -0.33 0.52 0.00 0.00 175.17 176.52 1kug h GLU 121 N 5.27 1.08 0.00 4.34 5.08 -1.95 -1.51 114.58 126.89 1kug h GLU 121 Ca -0.45 -0.06 -0.22 0.00 -1.00 0.00 0.00 59.36 57.62 1kug h GLU 121 Cb 1.22 -0.24 -0.04 0.00 0.50 0.00 0.00 28.75 30.18 1kug h GLU 121 CO 0.79 0.71 -1.90 1.17 -1.00 0.00 0.00 179.01 178.78 1kug n LYS 122 N -4.54 0.65 0.00 2.33 4.81 -1.26 -4.00 118.16 116.15 1kug n LYS 122 Ca 0.15 0.07 0.09 0.00 -0.87 0.00 0.00 58.31 57.74 1kug n LYS 122 Cb 0.19 -1.65 0.03 0.00 0.02 0.00 0.00 35.03 33.63 1kug n LYS 122 CO 0.00 0.00 0.00 0.66 1.17 0.00 0.00 177.40 179.23 1kug n TYR 123 N -2.73 0.00 -1.87 5.64 4.02 -1.17 -4.35 117.16 116.70 1kug n TYR 123 Ca -0.18 0.00 -0.41 0.00 -0.01 0.00 0.00 57.90 57.30 1kug n TYR 123 Cb 0.92 0.00 -0.01 0.00 -0.02 0.00 0.00 39.34 40.24 1kug n TYR 123 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 176.86 176.30 1kug n SER 124 N 0.39 6.42 -3.96 7.72 2.88 -0.58 -4.54 113.62 121.96 1kug n SER 124 Ca 0.09 -2.93 -0.09 0.00 -1.33 0.00 0.00 58.87 54.61 1kug n SER 124 Cb 0.40 -1.51 -0.08 0.00 -0.75 0.00 0.00 64.21 62.27 1kug n SER 124 CO 0.00 0.00 0.00 0.68 -1.23 0.00 0.00 175.04 174.49 1kug s VAL 125 N 1.06 0.13 0.06 2.46 -7.23 -1.26 -1.41 120.40 114.21 1kug s VAL 125 Ca 0.52 -1.43 -0.07 0.00 -1.81 0.00 0.00 61.98 59.19 1kug s VAL 125 Cb 0.15 -1.59 -0.01 0.00 0.56 0.00 0.00 36.38 35.49 1kug s VAL 125 CO -0.06 -0.59 0.13 0.00 -0.31 0.00 0.00 175.10 174.27 1kug s ALA 126 N -3.92 -0.09 -0.04 1.32 0.00 -0.78 -3.72 121.76 114.52 1kug s ALA 126 Ca 0.11 -0.63 0.06 0.00 0.00 0.00 0.00 51.96 51.51 1kug s ALA 126 Cb 0.05 0.35 -0.01 0.00 0.00 0.00 0.00 23.12 23.51 1kug s ALA 126 CO -0.06 -0.41 -0.24 0.14 0.00 0.00 0.00 175.76 175.19 1kug s VAL 127 N -3.28 1.91 -0.02 0.00 -7.23 -0.36 -1.24 120.40 110.18 1kug s VAL 127 Ca 0.01 -1.00 0.00 0.00 -1.81 0.00 0.00 61.98 59.18 1kug s VAL 127 Cb 0.03 -1.61 0.02 0.00 0.56 0.00 0.00 36.38 35.38 1kug s VAL 127 CO -0.08 0.54 0.01 -0.69 -0.31 0.00 0.00 175.10 174.57 1kug s VAL 128 N -0.29 0.06 0.05 1.32 1.01 0.24 -1.37 120.40 121.42 1kug s VAL 128 Ca 0.01 0.09 -0.24 0.00 0.00 0.00 0.00 61.98 61.84 1kug s VAL 128 Cb -0.12 -0.14 -0.06 0.00 0.00 0.00 0.00 36.38 36.07 1kug s VAL 128 CO 0.02 0.08 0.72 -0.75 0.00 0.00 0.00 175.10 175.17 1kug s LYS 129 N 0.66 4.46 -1.40 2.72 2.20 -0.09 -1.56 119.74 126.73 1kug s LYS 129 Ca -0.06 0.99 -0.16 0.00 -0.36 0.00 0.00 55.97 56.39 1kug s LYS 129 Cb -0.09 -3.34 0.05 0.00 -1.51 0.00 0.00 37.83 32.94 1kug s LYS 129 CO -0.02 0.34 2.04 -3.47 -0.36 0.00 0.00 175.35 173.88 1kug n ASP 130 N 2.63 4.29 -0.70 1.43 4.64 0.64 -4.76 116.55 124.73 1kug n ASP 130 Ca -0.04 -2.87 0.06 0.00 -1.38 0.00 0.00 54.79 50.56 1kug n ASP 130 Cb 0.50 -1.69 0.17 0.00 -1.04 0.00 0.00 41.12 39.06 1kug n ASP 130 CO 0.00 0.00 0.00 0.00 -0.82 0.00 0.00 177.20 176.38 1kug n HIS 131 N 6.99 0.50 -3.61 -0.67 1.44 -1.26 -4.88 115.22 113.74 1kug n HIS 131 Ca 0.51 -0.25 -0.16 0.00 -2.01 0.00 0.00 57.72 55.81 1kug n HIS 131 Cb 0.42 0.00 -0.07 0.00 0.12 0.00 0.00 29.99 30.46 1kug n HIS 131 CO 0.00 0.00 0.00 0.45 -2.81 0.00 0.00 176.34 173.98 1kug s SER 132 N -1.01 -0.46 0.47 4.39 0.15 -1.26 -5.01 113.70 110.98 1kug s SER 132 Ca 0.25 0.40 0.27 0.00 0.70 0.00 0.00 55.95 57.57 1kug s SER 132 Cb 0.13 0.45 0.83 0.00 -1.71 0.00 0.00 66.02 65.73 1kug s SER 132 CO 0.17 -0.58 1.78 0.77 1.20 0.00 0.00 173.24 176.59 1kug h SER 133 N 3.23 0.00 -3.46 5.45 4.64 -2.03 -3.42 113.55 117.97 1kug h SER 133 Ca -0.29 0.00 -0.57 0.00 -0.47 0.00 0.00 61.79 60.47 1kug h SER 133 Cb 1.17 0.00 -0.06 0.00 -0.31 0.00 0.00 62.40 63.20 1kug h SER 133 CO 0.40 0.08 0.95 -0.54 -0.87 0.00 0.00 176.83 176.85 1kug s LYS 134 N -3.45 3.78 0.28 4.77 1.02 -1.26 -4.91 119.74 119.97 1kug s LYS 134 Ca 0.03 0.85 0.02 0.00 0.02 0.00 0.00 55.97 56.89 1kug s LYS 134 Cb 0.08 -3.90 0.65 0.00 -0.52 0.00 0.00 37.83 34.14 1kug s LYS 134 CO 0.62 -1.30 1.73 0.28 -0.92 0.00 0.00 175.35 175.77 1kug h VAL 135 N 6.15 0.61 -0.67 3.17 2.07 -2.00 -1.12 116.25 124.45 1kug h VAL 135 Ca -0.24 -0.18 -0.03 0.00 0.82 0.00 0.00 66.70 67.07 1kug h VAL 135 Cb 1.08 0.03 -0.03 0.00 -1.52 0.00 0.00 31.29 30.84 1kug h VAL 135 CO 1.09 0.10 0.30 0.15 0.02 0.00 0.00 177.57 179.23 1kug h PHE 136 N 0.53 0.97 -0.46 1.57 3.57 -1.95 0.12 116.94 121.29 1kug h PHE 136 Ca 0.52 -0.05 -0.03 0.00 3.53 0.00 0.00 57.97 61.94 1kug h PHE 136 Cb 0.87 -0.30 -0.02 0.00 2.79 0.00 0.00 35.95 39.29 1kug h PHE 136 CO -0.10 0.72 0.15 0.52 -2.23 0.00 0.00 178.31 177.37 1kug h MET 137 N 0.96 0.67 0.02 1.11 2.86 -1.59 0.18 114.93 119.14 1kug h MET 137 Ca 0.23 -0.11 -0.21 0.00 -2.06 0.00 0.00 59.70 57.56 1kug h MET 137 Cb 0.13 -0.12 0.02 0.00 0.06 0.00 0.00 31.60 31.70 1kug h MET 137 CO -0.03 0.58 -0.83 0.28 1.06 0.00 0.00 176.91 177.98 1kug h VAL 138 N 0.66 1.37 -0.79 -2.22 2.07 -1.29 -3.03 116.25 113.00 1kug h VAL 138 Ca 0.16 -2.20 -0.02 0.00 0.82 0.00 0.00 66.70 65.46 1kug h VAL 138 Cb 0.19 2.57 -0.04 0.00 -1.52 0.00 0.00 31.29 32.49 1kug h VAL 138 CO -0.01 0.66 0.43 0.00 0.02 0.00 0.00 177.57 178.67 1kug h ALA 139 N 0.33 1.27 0.00 1.67 0.00 -0.40 -0.28 119.26 121.85 1kug h ALA 139 Ca -0.11 -0.12 -0.06 0.00 0.00 0.00 0.00 54.91 54.62 1kug h ALA 139 Cb 1.52 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.98 1kug h ALA 139 CO 0.16 0.59 -0.30 -0.24 0.00 0.00 0.00 179.25 179.46 1kug h VAL 140 N 1.11 0.85 -0.23 0.00 3.04 -0.73 -0.56 116.25 119.73 1kug h VAL 140 Ca 0.28 -1.22 -0.11 0.00 -1.01 0.00 0.00 66.70 64.64 1kug h VAL 140 Cb 0.03 1.74 -0.00 0.00 -2.01 0.00 0.00 31.29 31.05 1kug h VAL 140 CO -0.05 0.30 -0.28 0.74 -1.01 0.00 0.00 177.57 177.27 1kug h THR 141 N 0.00 1.32 -0.88 3.17 2.02 -1.12 0.92 112.91 118.33 1kug h THR 141 Ca -0.00 -1.47 0.01 0.00 0.77 0.00 0.00 66.41 65.71 1kug h THR 141 Cb 0.72 1.74 -0.04 0.00 -1.74 0.00 0.00 68.15 68.82 1kug h THR 141 CO 0.04 0.46 0.58 0.24 0.37 0.00 0.00 175.52 177.21 1kug h MET 142 N 0.29 1.17 -0.33 6.66 2.86 -0.68 -1.45 114.93 123.45 1kug h MET 142 Ca 0.03 -0.08 -0.17 0.00 -2.06 0.00 0.00 59.70 57.42 1kug h MET 142 Cb 0.85 -0.26 -0.00 0.00 0.06 0.00 0.00 31.60 32.25 1kug h MET 142 CO 0.07 0.78 -0.46 1.15 1.06 0.00 0.00 176.91 179.51 1kug h THR 143 N 1.20 1.28 -0.39 2.22 2.02 -0.94 -0.44 112.91 117.86 1kug h THR 143 Ca 0.32 -1.64 0.00 0.00 0.77 0.00 0.00 66.41 65.87 1kug h THR 143 Cb -0.13 1.50 -0.02 0.00 -1.74 0.00 0.00 68.15 67.76 1kug h THR 143 CO -0.07 0.54 0.24 -0.74 0.37 0.00 0.00 175.52 175.87 1kug h HIS 144 N 0.70 0.50 -0.49 3.16 6.17 -0.49 0.17 115.15 124.87 1kug h HIS 144 Ca 0.04 0.00 -0.10 0.00 0.71 0.00 0.00 60.37 61.02 1kug h HIS 144 Cb 1.05 -0.17 -0.02 0.00 2.52 0.00 0.00 27.41 30.79 1kug h HIS 144 CO 0.06 0.34 -0.10 0.93 0.71 0.00 0.00 177.93 179.87 1kug h GLU 145 N 0.52 0.90 -0.53 5.26 4.39 -1.13 -0.97 114.58 123.02 1kug h GLU 145 Ca 0.14 -0.31 0.01 0.00 0.34 0.00 0.00 59.36 59.54 1kug h GLU 145 Cb -0.02 -0.07 -0.03 0.00 -0.10 0.00 0.00 28.75 28.53 1kug h GLU 145 CO -0.03 0.96 0.34 1.25 -1.16 0.00 0.00 179.01 180.37 1kug h LEU 146 N 0.81 0.57 -0.49 1.33 5.85 -0.80 -1.26 115.31 121.33 1kug h LEU 146 Ca 0.13 -0.01 0.05 0.00 0.84 0.00 0.00 57.88 58.90 1kug h LEU 146 Cb 0.63 -0.13 -0.05 0.00 0.37 0.00 0.00 40.66 41.48 1kug h LEU 146 CO 0.04 0.40 0.21 1.23 -0.34 0.00 0.00 178.44 179.99 1kug h GLY 147 N 0.68 0.66 0.63 3.75 0.00 -0.18 -0.30 103.07 108.31 1kug h GLY 147 Ca 0.20 -0.14 0.07 0.00 0.00 0.00 0.00 47.33 47.46 1kug h GLY 147 CO -0.06 0.06 0.39 0.45 0.00 0.00 0.00 176.54 177.38 1kug h HIS 148 N 0.42 0.72 0.00 5.60 3.86 -0.75 -1.19 115.15 123.81 1kug h HIS 148 Ca 0.22 0.03 -0.01 0.00 -1.16 0.00 0.00 60.37 59.45 1kug h HIS 148 Cb 0.18 -0.22 -0.00 0.00 1.06 0.00 0.00 27.41 28.43 1kug h HIS 148 CO -0.13 0.33 -0.05 -0.97 0.86 0.00 0.00 177.93 177.97 1kug h ASN 149 N 0.71 0.00 -0.32 2.45 -0.00 0.00 0.48 115.58 118.89 1kug h ASN 149 Ca 0.33 0.00 0.00 0.00 -0.00 0.00 0.00 56.30 56.63 1kug h ASN 149 Cb 0.24 0.00 0.00 0.00 -0.00 0.00 0.00 38.32 38.56 1kug h ASN 149 CO -0.21 0.05 0.00 0.18 -0.00 0.00 0.00 177.43 177.45 1kug n LEU 150 N -3.26 2.96 0.00 0.34 4.77 -0.26 -1.71 117.00 119.84 1kug n LEU 150 Ca -0.01 -1.49 0.00 0.00 -0.03 0.00 0.00 56.01 54.47 1kug n LEU 150 Cb 0.23 -0.48 0.00 0.00 -2.33 0.00 0.00 43.42 40.83 1kug n LEU 150 CO 0.26 0.46 0.00 0.61 -1.33 0.00 0.00 177.39 177.39 1kug n GLY 151 N 0.57 0.70 3.81 -0.72 0.00 -0.22 -4.57 105.19 104.76 1kug n GLY 151 Ca 0.14 -0.11 -0.38 0.00 0.00 0.00 0.00 46.02 45.66 1kug n GLY 151 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1kug s MET 152 N -0.54 4.12 0.54 1.61 -1.94 -0.60 -4.79 119.30 117.69 1kug s MET 152 Ca 0.00 0.62 0.09 0.00 -1.71 0.00 0.00 55.69 54.68 1kug s MET 152 Cb 0.00 -3.25 0.06 0.00 2.01 0.00 0.00 34.83 33.66 1kug s MET 152 CO 0.00 0.62 0.68 -1.21 -0.01 0.00 0.00 175.02 175.09 1kug s GLU 153 N -0.97 2.38 0.62 2.03 0.41 -1.26 -4.08 118.70 117.83 1kug s GLU 153 Ca 0.27 -1.64 -0.18 0.00 -0.41 0.00 0.00 54.97 53.01 1kug s GLU 153 Cb -0.18 -2.56 -0.02 0.00 -1.78 0.00 0.00 34.13 29.59 1kug s GLU 153 CO 0.17 -0.70 1.21 -1.01 -0.49 0.00 0.00 175.26 174.44 1kug s HIS 154 N -2.63 2.32 0.51 1.61 3.76 -1.26 -4.88 115.29 114.72 1kug s HIS 154 Ca 0.56 1.52 -0.23 0.00 -0.15 0.00 0.00 55.06 56.76 1kug s HIS 154 Cb -0.06 -3.49 -0.07 0.00 1.11 0.00 0.00 32.58 30.08 1kug s HIS 154 CO 0.35 -2.32 1.35 -0.25 -0.85 0.00 0.00 174.74 173.01 1kug n ASP 155 N -1.79 2.76 -3.86 1.40 8.00 0.19 -4.98 116.55 118.27 1kug n ASP 155 Ca 0.14 1.03 -0.21 0.00 0.71 0.00 0.00 54.79 56.45 1kug n ASP 155 Cb 0.50 -1.57 -0.17 0.00 -0.02 0.00 0.00 41.12 39.86 1kug n ASP 155 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1kug s ASP 156 N -0.75 1.20 0.54 -2.24 -1.08 -1.26 -4.61 116.67 108.47 1kug s ASP 156 Ca 0.67 -0.13 0.22 0.00 -0.52 0.00 0.00 52.55 52.80 1kug s ASP 156 Cb -0.44 -0.47 1.41 0.00 -1.46 0.00 0.00 42.92 41.96 1kug s ASP 156 CO 0.53 -0.10 2.09 0.11 0.52 0.00 0.00 175.17 178.32 1kug h LYS 157 N 7.56 0.00 0.00 4.34 1.79 -1.94 -0.26 116.57 128.06 1kug h LYS 157 Ca -0.32 0.00 -0.05 0.00 -2.18 0.00 0.00 60.65 58.10 1kug h LYS 157 Cb 1.14 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 31.79 1kug h LYS 157 CO 0.41 0.00 -0.23 -0.44 -1.08 0.00 0.00 179.45 178.11 1kug h ASP 158 N 0.00 0.00 0.11 0.86 3.32 -2.01 -3.31 116.42 115.39 1kug h ASP 158 Ca 0.10 0.00 -0.36 0.00 0.02 0.00 0.00 57.03 56.80 1kug h ASP 158 Cb 0.44 0.00 -0.06 0.00 0.22 0.00 0.00 39.33 39.93 1kug h ASP 158 CO -0.00 0.23 -2.24 0.29 -1.72 0.00 0.00 179.24 175.80 1kug n LYS 159 N -3.42 0.68 -3.57 3.56 5.02 -0.23 -5.02 118.16 115.17 1kug n LYS 159 Ca -0.00 0.11 -0.12 0.00 -2.02 0.00 0.00 58.31 56.28 1kug n LYS 159 Cb 0.42 -1.59 -0.04 0.00 -0.02 0.00 0.00 35.03 33.79 1kug n LYS 159 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1kug n LYS 161 N -0.10 0.09 -1.67 0.00 4.76 -1.26 -3.94 118.16 116.03 1kug n LYS 161 Ca -0.17 -0.01 -0.45 0.00 -2.87 0.00 0.00 58.31 54.81 1kug n LYS 161 Cb 0.63 -1.52 -0.03 0.00 -1.84 0.00 0.00 35.03 32.28 1kug n LYS 161 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1kug n THR 163 N 2.11 0.00 -1.60 0.00 -2.24 -1.26 -4.63 114.28 106.66 1kug n THR 163 Ca 0.12 -0.25 0.05 0.00 -2.27 0.00 0.00 64.05 61.70 1kug n THR 163 Cb 0.31 0.55 0.08 0.00 -2.10 0.00 0.00 70.33 69.18 1kug n THR 163 CO 0.00 0.00 0.00 0.35 -0.57 0.00 0.00 175.07 174.85 1kug n THR 164 N -1.74 1.01 -1.49 4.28 -2.24 -1.26 -4.92 114.28 107.93 1kug n THR 164 Ca -0.00 -1.34 -0.29 0.00 -2.27 0.00 0.00 64.05 60.14 1kug n THR 164 Cb 0.35 0.15 0.12 0.00 -2.10 0.00 0.00 70.33 68.85 1kug n THR 164 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1kug h ILE 166 N -1.35 0.76 -0.39 0.00 2.04 -1.08 -0.86 117.51 116.64 1kug h ILE 166 Ca -0.49 -0.26 -0.11 0.00 1.00 0.00 0.00 64.86 65.00 1kug h ILE 166 Cb 1.30 -0.05 -0.07 0.00 -0.74 0.00 0.00 36.82 37.26 1kug h ILE 166 CO 0.60 0.14 0.14 0.23 0.00 0.00 0.00 178.15 179.25 1kug n MET 167 N -4.78 2.45 -1.67 2.37 2.81 -1.26 -4.69 117.12 112.34 1kug n MET 167 Ca 0.19 -1.59 -0.37 0.00 -1.81 0.00 0.00 57.70 54.12 1kug n MET 167 Cb 0.46 -1.78 0.07 0.00 -0.71 0.00 0.00 33.22 31.26 1kug n MET 167 CO 0.00 0.00 0.00 -1.13 1.51 0.00 0.00 175.97 176.35 1kug n SER 168 N 0.05 1.52 0.24 7.83 3.41 -0.33 -0.63 113.62 125.71 1kug n SER 168 Ca 0.21 0.81 0.07 0.00 -0.26 0.00 0.00 58.87 59.70 1kug n SER 168 Cb 0.89 -1.49 0.60 0.00 -0.26 0.00 0.00 64.21 63.95 1kug n SER 168 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1kug h ALA 169 N 0.45 1.93 -3.66 7.33 0.00 -1.91 -3.42 119.26 119.98 1kug h ALA 169 Ca -0.50 -0.03 -0.32 0.00 0.00 0.00 0.00 54.91 54.06 1kug h ALA 169 Cb 1.35 -0.01 -0.26 0.00 0.00 0.00 0.00 17.79 18.87 1kug h ALA 169 CO 0.52 0.05 -0.75 0.08 0.00 0.00 0.00 179.25 179.15 1kug s VAL 170 N -5.02 0.50 0.63 0.00 1.01 -1.26 -5.11 120.40 111.16 1kug s VAL 170 Ca -0.05 -0.55 -0.13 0.00 0.00 0.00 0.00 61.98 61.25 1kug s VAL 170 Cb 0.17 -0.48 -0.02 0.00 0.00 0.00 0.00 36.38 36.05 1kug s VAL 170 CO 0.68 -0.05 1.05 -0.51 0.00 0.00 0.00 175.10 176.27 1kug s ILE 171 N -0.57 4.09 0.23 2.22 2.07 -1.26 -5.06 121.20 122.92 1kug s ILE 171 Ca -0.02 0.81 -0.09 0.00 -1.41 0.00 0.00 60.65 59.94 1kug s ILE 171 Cb -0.05 -3.48 -0.01 0.00 0.13 0.00 0.00 42.46 39.05 1kug s ILE 171 CO 0.00 -0.76 0.37 -0.94 -1.91 0.00 0.00 174.94 171.71 1kug s SER 172 N -3.42 -0.02 0.00 4.50 1.04 -1.26 -5.02 113.70 109.51 1kug s SER 172 Ca 0.60 -1.04 0.15 0.00 0.48 0.00 0.00 55.95 56.14 1kug s SER 172 Cb -0.14 0.52 0.74 0.00 0.10 0.00 0.00 66.02 67.24 1kug s SER 172 CO 0.46 -1.04 1.43 -0.90 0.98 0.00 0.00 173.24 174.17 1kug n ASP 173 N -0.34 0.00 -1.06 7.02 5.75 -1.26 -1.71 116.55 124.96 1kug n ASP 173 Ca -0.01 0.16 0.08 0.00 -0.01 0.00 0.00 54.79 55.01 1kug n ASP 173 Cb 0.63 -0.33 0.27 0.00 -1.03 0.00 0.00 41.12 40.67 1kug n ASP 173 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 1kug n LYS 174 N -1.33 3.27 -1.61 0.11 4.76 -1.26 -5.02 118.16 117.08 1kug n LYS 174 Ca 0.06 -2.79 -0.51 0.00 -2.87 0.00 0.00 58.31 52.21 1kug n LYS 174 Cb 0.13 -1.83 -0.05 0.00 -1.84 0.00 0.00 35.03 31.43 1kug n LYS 174 CO 0.00 0.00 0.00 0.94 -1.37 0.00 0.00 177.40 176.97 1kug n GLN 175 N -0.09 1.35 -2.74 1.97 -0.06 -0.69 -4.92 117.38 112.20 1kug n GLN 175 Ca 0.21 0.48 -0.21 0.00 -2.00 0.00 0.00 57.00 55.48 1kug n GLN 175 Cb 0.88 -2.14 0.03 0.00 -4.06 0.00 0.00 30.24 24.94 1kug n GLN 175 CO 0.00 0.00 0.00 -1.54 -0.20 0.00 0.00 177.06 175.32 1kug s SER 176 N 0.53 5.43 -0.02 1.69 1.04 0.50 -5.00 113.70 117.86 1kug s SER 176 Ca 0.83 0.05 0.19 0.00 0.48 0.00 0.00 55.95 57.50 1kug s SER 176 Cb -0.89 -1.03 0.59 0.00 0.10 0.00 0.00 66.02 64.78 1kug s SER 176 CO 0.45 -1.02 1.49 2.29 0.98 0.00 0.00 173.24 177.43 1kug n LYS 177 N -2.26 2.70 -3.98 4.02 2.85 -1.26 -4.26 118.16 115.97 1kug n LYS 177 Ca 0.06 -2.38 -0.34 0.00 -1.05 0.00 0.00 58.31 54.61 1kug n LYS 177 Cb 0.59 -1.57 -0.06 0.00 -0.65 0.00 0.00 35.03 33.34 1kug n LYS 177 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 1kug s LEU 178 N -1.15 4.20 0.10 -5.58 1.43 -1.26 -4.71 118.68 111.71 1kug s LEU 178 Ca 0.44 0.30 -0.23 0.00 -1.03 0.00 0.00 54.13 53.61 1kug s LEU 178 Cb 0.24 -2.40 -0.07 0.00 0.03 0.00 0.00 46.19 44.00 1kug s LEU 178 CO 0.28 0.29 0.69 -0.36 0.23 0.00 0.00 176.35 177.48 1kug s PHE 179 N -1.22 3.82 1.06 0.29 0.08 -1.26 -0.69 117.98 120.06 1kug s PHE 179 Ca 0.23 1.45 -0.16 0.00 0.12 0.00 0.00 56.93 58.58 1kug s PHE 179 Cb -0.12 -2.68 0.22 0.00 -0.57 0.00 0.00 43.02 39.87 1kug s PHE 179 CO 0.14 0.47 1.15 -1.54 -0.10 0.00 0.00 175.22 175.34 1kug s SER 180 N -0.82 2.21 0.35 1.36 1.04 -1.26 -4.84 113.70 111.74 1kug s SER 180 Ca 0.34 0.75 0.14 0.00 0.48 0.00 0.00 55.95 57.65 1kug s SER 180 Cb -0.21 -1.12 0.64 0.00 0.10 0.00 0.00 66.02 65.43 1kug s SER 180 CO 0.22 -3.34 1.76 -0.78 0.98 0.00 0.00 173.24 172.08 1kug h ASP 181 N -2.04 0.00 -0.33 7.02 3.58 -1.97 -1.48 116.42 121.19 1kug h ASP 181 Ca -0.48 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 56.96 1kug h ASP 181 Cb 1.30 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 42.34 1kug h ASP 181 CO 0.46 0.44 0.19 0.00 -2.88 0.00 0.00 179.24 177.44 1kug h SER 183 N 0.42 0.69 -0.74 0.00 0.02 -1.80 -0.89 113.55 111.26 1kug h SER 183 Ca 0.12 -0.25 -0.06 0.00 -0.84 0.00 0.00 61.79 60.76 1kug h SER 183 Cb 0.05 -0.18 -0.03 0.00 0.14 0.00 0.00 62.40 62.38 1kug h SER 183 CO -0.02 0.77 0.24 0.11 -1.14 0.00 0.00 176.83 176.79 1kug h LYS 184 N 0.59 1.15 -0.62 3.45 1.57 -1.17 -0.72 116.57 120.82 1kug h LYS 184 Ca 0.14 -0.24 -0.08 0.00 -1.87 0.00 0.00 60.65 58.59 1kug h LYS 184 Cb 0.37 -0.17 -0.02 0.00 0.08 0.00 0.00 32.23 32.48 1kug h LYS 184 CO 0.01 0.97 0.07 -0.44 -0.57 0.00 0.00 179.45 179.49 1kug h ASP 185 N 1.11 1.01 -0.98 0.86 3.32 -0.97 -1.16 116.42 119.61 1kug h ASP 185 Ca 0.24 -0.27 0.03 0.00 0.02 0.00 0.00 57.03 57.04 1kug h ASP 185 Cb 0.30 -0.27 -0.05 0.00 0.22 0.00 0.00 39.33 39.52 1kug h ASP 185 CO -0.01 1.03 0.64 1.88 -1.72 0.00 0.00 179.24 181.07 1kug h TYR 186 N 0.96 1.21 -0.63 4.55 0.99 -0.73 -1.60 116.97 121.72 1kug h TYR 186 Ca 0.19 0.03 -0.09 0.00 2.00 0.00 0.00 58.73 60.85 1kug h TYR 186 Cb 0.47 -0.40 -0.02 0.00 1.00 0.00 0.00 36.73 37.77 1kug h TYR 186 CO 0.03 0.72 0.03 -0.92 -0.00 0.00 0.00 178.16 178.02 1kug h TYR 187 N 1.26 1.18 -0.75 4.88 3.20 -0.65 -1.14 116.97 124.95 1kug h TYR 187 Ca 0.38 -0.19 -0.01 0.00 3.14 0.00 0.00 58.73 62.04 1kug h TYR 187 Cb -0.05 -0.31 -0.04 0.00 1.54 0.00 0.00 36.73 37.87 1kug h TYR 187 CO -0.00 1.02 0.43 0.37 -1.64 0.00 0.00 178.16 178.33 1kug h GLN 188 N 0.99 1.04 -0.55 1.82 5.75 -0.80 -0.56 115.11 122.80 1kug h GLN 188 Ca 0.18 -0.11 0.00 0.00 -0.15 0.00 0.00 58.65 58.57 1kug h GLN 188 Cb 0.53 -0.21 -0.03 0.00 1.07 0.00 0.00 27.48 28.85 1kug h GLN 188 CO 0.03 0.76 0.36 1.15 -2.65 0.00 0.00 178.83 178.48 1kug h THR 189 N 1.03 1.15 -0.34 2.39 2.02 -0.94 -1.14 112.91 117.09 1kug h THR 189 Ca 0.27 -0.27 0.01 0.00 0.77 0.00 0.00 66.41 67.19 1kug h THR 189 Cb 0.01 0.34 -0.02 0.00 -1.74 0.00 0.00 68.15 66.73 1kug h THR 189 CO -0.05 0.14 0.20 0.15 0.37 0.00 0.00 175.52 176.34 1kug h PHE 190 N 0.75 0.38 0.00 3.16 3.57 -0.71 0.24 116.94 124.33 1kug h PHE 190 Ca 0.20 0.01 -0.05 0.00 3.53 0.00 0.00 57.97 61.66 1kug h PHE 190 Cb -0.08 -0.12 -0.01 0.00 2.79 0.00 0.00 35.95 38.53 1kug h PHE 190 CO -0.03 0.23 -0.26 -0.07 -2.23 0.00 0.00 178.31 175.94 1kug h LEU 191 N 0.41 0.00 0.02 0.59 3.38 -0.76 0.69 115.31 119.65 1kug h LEU 191 Ca 0.13 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 58.07 1kug h LEU 191 Cb -0.01 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.74 1kug h LEU 191 CO -0.06 0.26 -0.14 0.74 0.09 0.00 0.00 178.44 179.33 1kug h THR 192 N 0.00 1.74 0.04 0.22 2.02 -0.79 -3.25 112.91 112.89 1kug h THR 192 Ca -0.00 -2.37 -0.27 0.00 0.77 0.00 0.00 66.41 64.53 1kug h THR 192 Cb 0.47 3.35 -0.03 0.00 -1.74 0.00 0.00 68.15 70.19 1kug h THR 192 CO 0.03 0.62 -1.47 0.78 0.37 0.00 0.00 175.52 175.85 1kug h ASN 193 N -0.91 0.12 0.00 4.18 2.35 -0.53 -3.42 115.58 117.36 1kug h ASN 193 Ca -0.03 -0.18 -0.15 0.00 -0.55 0.00 0.00 56.30 55.40 1kug h ASN 193 Cb 1.10 -0.04 -0.02 0.00 0.05 0.00 0.00 38.32 39.41 1kug h ASN 193 CO 0.02 1.15 -1.30 -0.67 -1.65 0.00 0.00 177.43 174.98 1kug n ASP 194 N -3.26 1.37 -3.96 5.81 4.64 0.08 -5.05 116.55 116.19 1kug n ASP 194 Ca -0.12 0.23 -0.40 0.00 -1.38 0.00 0.00 54.79 53.11 1kug n ASP 194 Cb 1.02 -0.53 0.02 0.00 -1.04 0.00 0.00 41.12 40.59 1kug n ASP 194 CO 0.00 0.00 0.00 -3.20 -0.82 0.00 0.00 177.20 173.18 1kug n ASN 195 N -3.89 -4.02 -4.77 1.67 5.15 -0.29 -4.84 115.26 104.27 1kug n ASN 195 Ca -0.21 -1.19 -0.40 0.00 -0.60 0.00 0.00 54.58 52.17 1kug n ASN 195 Cb 0.53 -2.30 0.00 0.00 -0.53 0.00 0.00 39.78 37.48 1kug n ASN 195 CO 0.00 0.00 0.00 -2.16 1.40 0.00 0.00 177.26 176.50 1kug s PRO 196 N -6.92 3.97 0.34 1.20 0.04 -1.26 -4.92 135.00 127.45 1kug s PRO 196 Ca 0.43 2.45 0.09 0.00 0.04 0.00 0.00 61.00 64.02 1kug s PRO 196 Cb -0.21 -2.85 0.61 0.00 0.04 0.00 0.00 34.50 32.09 1kug s PRO 196 CO 0.93 -0.60 1.79 0.37 0.04 0.00 0.00 177.00 179.53 1kug h GLN 197 N 2.77 0.19 0.00 4.56 5.75 -1.94 -3.27 115.11 123.16 1kug h GLN 197 Ca -0.51 -0.07 -0.01 0.00 -0.15 0.00 0.00 58.65 57.92 1kug h GLN 197 Cb 1.25 -0.01 -0.00 0.00 1.07 0.00 0.00 27.48 29.79 1kug h GLN 197 CO 0.63 0.49 -0.04 0.00 -2.65 0.00 0.00 178.83 177.26 1kug n ILE 199 N -4.36 0.08 0.59 0.00 -5.35 -1.23 -2.68 119.36 106.40 1kug n ILE 199 Ca -0.03 -0.21 0.12 0.00 -0.27 0.00 0.00 62.75 62.36 1kug n ILE 199 Cb 0.13 0.18 0.17 0.00 -1.74 0.00 0.00 39.64 38.37 1kug n ILE 199 CO 0.00 0.00 0.00 0.18 -1.76 0.00 0.00 176.55 174.97 1kug n LEU 200 N -0.09 0.68 -4.60 7.28 7.99 -0.49 -0.50 117.00 127.27 1kug n LEU 200 Ca 0.18 0.21 -0.42 0.00 -0.01 0.00 0.00 56.01 55.97 1kug n LEU 200 Cb 0.26 -0.18 -0.06 0.00 -0.11 0.00 0.00 43.42 43.34 1kug n LEU 200 CO 0.14 -0.04 0.51 0.20 -1.51 0.00 0.00 177.39 176.69 1kug s ASN 201 N -4.16 6.57 0.51 -1.43 0.01 -1.09 -4.87 114.94 110.49 1kug s ASN 201 Ca 0.06 0.49 -0.19 0.00 -0.71 0.00 0.00 52.86 52.51 1kug s ASN 201 Cb 0.14 -2.38 -0.07 0.00 0.41 0.00 0.00 41.25 39.35 1kug s ASN 201 CO 0.72 -0.60 1.05 0.00 -1.51 0.00 0.00 177.10 176.77 1kug s ALA 202 N 2.86 2.83 -2.00 0.60 0.00 -1.26 -4.73 121.76 120.06 1kug s ALA 202 Ca 0.29 0.59 0.01 0.00 0.00 0.00 0.00 51.96 52.85 1kug s ALA 202 Cb -0.14 -3.26 0.03 0.00 0.00 0.00 0.00 23.12 19.75 1kug s ALA 202 CO 0.13 -0.46 0.53 -2.30 0.00 0.00 0.00 175.76 173.66