#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kbg s GLU 2 N 0.00 2.03 0.00 -0.14 0.41 -0.93 -5.01 118.70 115.06 2kbg s GLU 2 Ca 0.00 -2.93 0.00 0.00 -0.41 0.00 0.00 54.97 51.63 2kbg s GLU 2 Cb 0.00 -2.96 0.00 0.00 -1.78 0.00 0.00 34.13 29.39 2kbg s GLU 2 CO 0.00 -1.27 0.00 -0.35 -0.49 0.00 0.00 175.26 173.15 2kbg n PRO 3 N 2.40 2.11 -3.89 0.39 -0.04 -1.26 -3.94 135.00 130.76 2kbg n PRO 3 Ca 0.19 0.00 -0.04 0.00 -0.04 0.00 0.00 63.50 63.61 2kbg n PRO 3 Cb 0.37 0.00 0.02 0.00 -0.04 0.00 0.00 33.50 33.85 2kbg n PRO 3 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 2kbg s SER 4 N -1.00 0.02 1.19 3.54 1.04 -1.26 -4.80 113.70 112.42 2kbg s SER 4 Ca 0.00 -0.74 -0.16 0.00 0.48 0.00 0.00 55.95 55.53 2kbg s SER 4 Cb 0.00 0.53 0.28 0.00 0.10 0.00 0.00 66.02 66.93 2kbg s SER 4 CO 0.00 -1.06 1.04 -2.84 0.98 0.00 0.00 173.24 171.36 2kbg s PRO 5 N -2.08 -1.10 0.79 4.02 0.02 -1.26 -4.76 135.00 130.64 2kbg s PRO 5 Ca 0.22 0.43 -0.19 0.00 0.02 0.00 0.00 61.00 61.48 2kbg s PRO 5 Cb -0.03 -1.57 -0.14 0.00 0.02 0.00 0.00 34.50 32.78 2kbg s PRO 5 CO 0.06 -3.74 -1.03 -2.30 -0.33 0.00 0.00 177.00 169.66 2kbg n PRO 6 N -4.87 0.00 -2.33 5.54 -0.02 -1.26 -5.00 135.00 127.07 2kbg n PRO 6 Ca 0.07 0.00 -0.02 0.00 -2.02 0.00 0.00 63.50 61.52 2kbg n PRO 6 Cb 0.57 -0.79 0.07 0.00 -0.02 0.00 0.00 33.50 33.32 2kbg n PRO 6 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 2kbg n SER 7 N 2.78 -1.06 -4.13 2.55 7.64 -1.26 -5.07 113.62 115.07 2kbg n SER 7 Ca -0.02 -1.81 -0.27 0.00 1.01 0.00 0.00 58.87 57.78 2kbg n SER 7 Cb 0.55 0.59 -0.16 0.00 -1.01 0.00 0.00 64.21 64.17 2kbg n SER 7 CO 0.00 0.00 0.00 -0.63 -3.01 0.00 0.00 175.04 171.40 2kbg s ILE 8 N 0.09 1.53 -0.14 0.44 -1.09 -1.26 -1.03 121.20 119.74 2kbg s ILE 8 Ca 0.08 -0.75 -0.00 0.00 -2.23 0.00 0.00 60.65 57.75 2kbg s ILE 8 Cb 0.25 -1.33 0.03 0.00 -1.58 0.00 0.00 42.46 39.83 2kbg s ILE 8 CO -0.07 0.44 -0.07 -1.00 -1.23 0.00 0.00 174.94 173.01 2kbg s HIS 9 N 0.23 1.66 0.09 3.97 3.76 -1.14 -4.97 115.29 118.89 2kbg s HIS 9 Ca -0.09 -0.97 -0.09 0.00 -0.15 0.00 0.00 55.06 53.76 2kbg s HIS 9 Cb -0.14 -1.31 -0.06 0.00 1.11 0.00 0.00 32.58 32.19 2kbg s HIS 9 CO 0.04 -0.58 0.41 0.20 -0.85 0.00 0.00 174.74 173.95 2kbg s GLY 10 N 1.65 2.33 -0.16 -2.22 0.00 -1.26 -1.16 107.32 106.51 2kbg s GLY 10 Ca 0.03 -0.39 -0.05 0.00 0.00 0.00 0.00 44.72 44.31 2kbg s GLY 10 CO -0.08 -0.18 0.30 1.20 0.00 0.00 0.00 173.10 174.34 2kbg s GLN 11 N -2.01 0.20 -0.41 2.90 -0.21 -0.74 -4.96 119.66 114.44 2kbg s GLN 11 Ca 0.34 0.73 -0.36 0.00 0.02 0.00 0.00 55.36 56.09 2kbg s GLN 11 Cb -0.14 -0.12 -0.13 0.00 1.00 0.00 0.00 33.01 33.62 2kbg s GLN 11 CO 0.19 -0.35 2.21 -2.30 -2.12 0.00 0.00 175.29 172.93 2kbg n PRO 12 N 5.36 0.84 0.00 2.91 -0.02 -1.26 -1.87 135.00 140.96 2kbg n PRO 12 Ca -0.06 0.22 0.00 0.00 -2.02 0.00 0.00 63.50 61.63 2kbg n PRO 12 Cb 0.50 -2.29 0.00 0.00 -0.02 0.00 0.00 33.50 31.68 2kbg n PRO 12 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 2kbg n SER 13 N 9.72 0.00 -4.74 2.55 2.88 -0.26 -4.87 113.62 118.91 2kbg n SER 13 Ca 0.45 0.00 -0.41 0.00 -1.33 0.00 0.00 58.87 57.58 2kbg n SER 13 Cb 0.19 0.00 -0.05 0.00 -0.75 0.00 0.00 64.21 63.60 2kbg n SER 13 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 2kbg s SER 14 N -1.00 7.38 1.01 -3.46 0.01 -1.26 -4.81 113.70 111.56 2kbg s SER 14 Ca 0.00 1.65 0.00 0.00 1.31 0.00 0.00 55.95 58.91 2kbg s SER 14 Cb 0.00 -2.54 0.00 0.00 0.21 0.00 0.00 66.02 63.69 2kbg s SER 14 CO 0.00 -0.03 0.00 0.61 0.41 0.00 0.00 173.24 174.23 2kbg n GLY 15 N 2.31 2.85 0.00 3.44 0.00 -1.26 -0.97 105.19 111.56 2kbg n GLY 15 Ca 0.00 -0.20 0.13 0.00 0.00 0.00 0.00 46.02 45.95 2kbg n GLY 15 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2kbg n LYS 16 N 14.00 0.12 -2.01 1.61 5.02 -1.26 -4.86 118.16 130.78 2kbg n LYS 16 Ca 0.00 0.05 -0.40 0.00 -2.02 0.00 0.00 58.31 55.94 2kbg n LYS 16 Cb 0.00 -1.50 -0.01 0.00 -0.02 0.00 0.00 35.03 33.50 2kbg n LYS 16 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 2kbg s SER 17 N -2.86 6.39 -0.14 4.39 0.15 -0.14 -4.42 113.70 117.08 2kbg s SER 17 Ca 0.17 2.75 0.02 0.00 0.70 0.00 0.00 55.95 59.59 2kbg s SER 17 Cb 0.17 -2.65 0.01 0.00 -1.71 0.00 0.00 66.02 61.85 2kbg s SER 17 CO 0.45 -0.80 -0.20 0.12 1.20 0.00 0.00 173.24 174.01 2kbg s PHE 18 N -1.20 2.51 -0.57 3.44 2.19 -1.18 -1.10 117.98 122.07 2kbg s PHE 18 Ca 0.55 -1.29 -0.23 0.00 0.33 0.00 0.00 56.93 56.28 2kbg s PHE 18 Cb -0.40 -1.74 0.05 0.00 -1.31 0.00 0.00 43.02 39.62 2kbg s PHE 18 CO 0.53 -0.61 0.91 0.21 1.83 0.00 0.00 175.22 178.09 2kbg s LYS 19 N 0.94 3.26 -0.81 10.12 2.20 -0.78 -3.43 119.74 131.23 2kbg s LYS 19 Ca -0.05 -0.46 -0.16 0.00 -0.36 0.00 0.00 55.97 54.95 2kbg s LYS 19 Cb -0.15 -4.10 0.18 0.00 -1.51 0.00 0.00 37.83 32.26 2kbg s LYS 19 CO -0.04 -1.53 0.82 -0.51 -0.36 0.00 0.00 175.35 173.74 2kbg s LEU 20 N 3.83 6.23 -0.02 5.43 1.43 -1.11 -1.78 118.68 132.68 2kbg s LEU 20 Ca 0.27 -2.38 -0.30 0.00 -1.03 0.00 0.00 54.13 50.69 2kbg s LEU 20 Cb -0.14 -2.26 -0.06 0.00 0.03 0.00 0.00 46.19 43.75 2kbg s LEU 20 CO 0.16 -0.75 1.72 -0.55 0.23 0.00 0.00 176.35 177.16 2kbg s SER 21 N 2.71 6.62 -0.16 2.29 0.15 -0.31 -3.75 113.70 121.25 2kbg s SER 21 Ca 0.19 2.35 -0.27 0.00 0.70 0.00 0.00 55.95 58.92 2kbg s SER 21 Cb -0.12 -2.54 -0.01 0.00 -1.71 0.00 0.00 66.02 61.65 2kbg s SER 21 CO -0.07 -0.95 0.93 -0.63 1.20 0.00 0.00 173.24 173.72 2kbg s ILE 22 N 3.99 4.81 -0.37 6.45 -1.09 -1.02 -2.90 121.20 131.06 2kbg s ILE 22 Ca 0.76 1.84 -0.18 0.00 -2.23 0.00 0.00 60.65 60.84 2kbg s ILE 22 Cb -0.36 -4.23 0.00 0.00 -1.58 0.00 0.00 42.46 36.30 2kbg s ILE 22 CO 0.32 -0.03 0.52 -0.89 -1.23 0.00 0.00 174.94 173.63 2kbg s THR 23 N 2.35 5.00 -0.72 2.92 2.01 -0.19 -4.58 115.64 122.44 2kbg s THR 23 Ca 0.42 0.21 -0.36 0.00 0.31 0.00 0.00 61.69 62.28 2kbg s THR 23 Cb -0.17 -4.00 -0.19 0.00 0.01 0.00 0.00 72.50 68.15 2kbg s THR 23 CO 0.13 -0.29 2.42 0.29 -0.69 0.00 0.00 174.62 176.48 2kbg n LYS 24 N 5.79 0.16 -2.23 4.92 5.02 -1.26 -4.87 118.16 125.68 2kbg n LYS 24 Ca -0.05 0.03 -0.26 0.00 -2.02 0.00 0.00 58.31 56.01 2kbg n LYS 24 Cb 0.49 -1.70 0.08 0.00 -0.02 0.00 0.00 35.03 33.87 2kbg n LYS 24 CO 0.00 0.00 0.00 -0.65 -0.52 0.00 0.00 177.40 176.23 2kbg s GLN 25 N 7.57 2.03 -0.28 1.97 -0.21 -1.26 -4.95 119.66 124.54 2kbg s GLN 25 Ca 1.25 -0.36 -0.28 0.00 0.02 0.00 0.00 55.36 55.99 2kbg s GLN 25 Cb -1.25 -2.17 -0.05 0.00 1.00 0.00 0.00 33.01 30.54 2kbg s GLN 25 CO 0.54 -1.34 2.18 -0.51 -2.12 0.00 0.00 175.29 174.04 2kbg s ASP 26 N -4.56 5.39 0.44 5.90 1.01 -1.26 -4.89 116.67 118.68 2kbg s ASP 26 Ca 0.62 1.68 -0.26 0.00 0.71 0.00 0.00 52.55 55.30 2kbg s ASP 26 Cb -0.10 -2.51 -0.09 0.00 1.01 0.00 0.00 42.92 41.24 2kbg s ASP 26 CO 0.45 -2.05 1.42 -1.81 0.21 0.00 0.00 175.17 173.40 2kbg s ASP 27 N 8.46 5.99 0.00 0.27 1.01 -1.26 -4.02 116.67 127.11 2kbg s ASP 27 Ca 0.97 2.91 0.00 0.00 0.71 0.00 0.00 52.55 57.14 2kbg s ASP 27 Cb -0.29 -2.65 0.00 0.00 1.01 0.00 0.00 42.92 40.98 2kbg s ASP 27 CO 0.33 -1.10 0.78 0.61 0.21 0.00 0.00 175.17 176.01 2kbg n GLY 28 N 0.57 -3.35 0.14 0.21 0.00 -1.25 -4.36 105.19 97.16 2kbg n GLY 28 Ca 0.04 0.65 0.00 0.00 0.00 0.00 0.00 46.02 46.71 2kbg n GLY 28 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2kbg n GLY 29 N -0.99 0.93 3.41 -0.02 0.00 -1.26 -2.18 105.19 105.08 2kbg n GLY 29 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.89 2kbg n GLY 29 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2kbg s ALA 30 N 0.00 -1.51 0.40 4.61 0.00 -1.26 -5.01 121.76 119.00 2kbg s ALA 30 Ca 0.00 0.51 -0.26 0.00 0.00 0.00 0.00 51.96 52.21 2kbg s ALA 30 Cb 0.00 0.74 -0.10 0.00 0.00 0.00 0.00 23.12 23.75 2kbg s ALA 30 CO 0.00 -0.69 1.31 -2.30 0.00 0.00 0.00 175.76 174.07 2kbg n PRO 31 N -0.17 2.06 -2.86 0.00 -0.02 -1.26 -4.63 135.00 128.12 2kbg n PRO 31 Ca -0.17 0.73 -0.42 0.00 -2.02 0.00 0.00 63.50 61.62 2kbg n PRO 31 Cb 0.64 -2.42 -0.04 0.00 -0.02 0.00 0.00 33.50 31.66 2kbg n PRO 31 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 2kbg s ILE 32 N -1.17 4.84 0.14 4.25 1.01 -1.26 -4.06 121.20 124.95 2kbg s ILE 32 Ca 0.59 1.67 -0.13 0.00 0.00 0.00 0.00 60.65 62.78 2kbg s ILE 32 Cb -0.51 -4.16 -0.00 0.00 0.01 0.00 0.00 42.46 37.80 2kbg s ILE 32 CO 0.59 -0.03 1.56 -0.07 0.00 0.00 0.00 174.94 177.00 2kbg h LEU 33 N 8.71 0.85 -7.26 2.97 3.38 -0.62 -3.37 115.31 119.97 2kbg h LEU 33 Ca -0.26 -0.34 0.07 0.00 0.09 0.00 0.00 57.88 57.44 2kbg h LEU 33 Cb 1.11 -0.23 -0.11 0.00 0.09 0.00 0.00 40.66 41.52 2kbg h LEU 33 CO 0.86 0.99 0.36 -1.83 0.09 0.00 0.00 178.44 178.91 2kbg s GLU 34 N -4.87 1.18 -0.30 1.13 -1.05 -1.21 -3.35 118.70 110.23 2kbg s GLU 34 Ca -0.12 -0.52 -0.07 0.00 -0.15 0.00 0.00 54.97 54.10 2kbg s GLU 34 Cb 0.11 0.49 0.01 0.00 -0.44 0.00 0.00 34.13 34.30 2kbg s GLU 34 CO 0.83 -0.53 0.10 0.71 0.95 0.00 0.00 175.26 177.32 2kbg s TYR 35 N -3.48 3.16 -0.36 4.83 1.51 0.18 -0.92 117.35 122.28 2kbg s TYR 35 Ca 0.06 -0.92 -0.23 0.00 -1.01 0.00 0.00 57.07 54.97 2kbg s TYR 35 Cb -0.02 -2.28 0.01 0.00 -0.11 0.00 0.00 41.96 39.56 2kbg s TYR 35 CO -0.06 -0.56 0.75 0.42 -1.11 0.00 0.00 175.55 174.99 2kbg s ILE 36 N 1.52 4.77 -0.12 2.71 1.01 0.19 -0.74 121.20 130.54 2kbg s ILE 36 Ca 0.03 0.85 0.01 0.00 0.00 0.00 0.00 60.65 61.53 2kbg s ILE 36 Cb -0.17 -4.17 -0.01 0.00 0.01 0.00 0.00 42.46 38.11 2kbg s ILE 36 CO 0.03 -0.39 -0.15 -0.69 0.00 0.00 0.00 174.94 173.74 2kbg s VAL 37 N 3.00 2.82 -0.04 2.92 1.01 0.15 -0.16 120.40 130.10 2kbg s VAL 37 Ca 0.30 -0.74 0.05 0.00 0.00 0.00 0.00 61.98 61.58 2kbg s VAL 37 Cb -0.14 -2.17 -0.01 0.00 0.00 0.00 0.00 36.38 34.07 2kbg s VAL 37 CO 0.16 0.53 -0.18 -0.54 0.00 0.00 0.00 175.10 175.07 2kbg s LYS 38 N 0.36 1.82 0.04 2.72 1.02 0.27 0.63 119.74 126.61 2kbg s LYS 38 Ca -0.12 -0.65 -0.01 0.00 0.02 0.00 0.00 55.97 55.20 2kbg s LYS 38 Cb -0.16 -1.61 -0.03 0.00 -0.52 0.00 0.00 37.83 35.51 2kbg s LYS 38 CO 0.06 0.29 -0.02 1.52 -0.92 0.00 0.00 175.35 176.28 2kbg s TYR 39 N -0.06 0.39 0.36 3.18 1.13 -1.10 0.26 117.35 121.50 2kbg s TYR 39 Ca -0.02 -0.81 -0.04 0.00 -1.41 0.00 0.00 57.07 54.79 2kbg s TYR 39 Cb -0.11 -0.29 0.01 0.00 -1.10 0.00 0.00 41.96 40.47 2kbg s TYR 39 CO 0.02 -0.31 0.53 -0.98 -2.51 0.00 0.00 175.55 172.30 2kbg s ARG 40 N -2.89 1.99 0.05 -3.49 1.70 -1.02 -1.10 118.95 114.20 2kbg s ARG 40 Ca -0.03 -1.73 -0.17 0.00 -0.47 0.00 0.00 55.73 53.34 2kbg s ARG 40 Cb 0.00 0.47 -0.06 0.00 -0.57 0.00 0.00 34.95 34.80 2kbg s ARG 40 CO -0.06 -0.85 0.50 -1.54 -1.08 0.00 0.00 175.30 172.27 2kbg s SER 41 N -3.22 6.93 0.47 -2.89 1.04 -1.26 -1.76 113.70 113.01 2kbg s SER 41 Ca 0.28 1.11 0.25 0.00 0.48 0.00 0.00 55.95 58.07 2kbg s SER 41 Cb -0.01 -2.30 1.12 0.00 0.10 0.00 0.00 66.02 64.92 2kbg s SER 41 CO 0.19 0.28 1.92 0.11 0.98 0.00 0.00 173.24 176.72 2kbg h LYS 42 N 4.48 0.00 -0.37 4.02 1.57 -1.79 -3.03 116.57 121.45 2kbg h LYS 42 Ca -0.50 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.26 2kbg h LYS 42 Cb 1.21 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.50 2kbg h LYS 42 CO 0.63 0.20 0.16 0.22 -0.57 0.00 0.00 179.45 180.09 2kbg h ASP 43 N 0.00 0.45 -2.18 0.86 3.58 -1.94 -3.47 116.42 113.73 2kbg h ASP 43 Ca -0.00 -0.04 -0.03 0.00 0.42 0.00 0.00 57.03 57.38 2kbg h ASP 43 Cb 0.59 -0.11 0.00 0.00 1.72 0.00 0.00 39.33 41.52 2kbg h ASP 43 CO 0.03 0.40 0.13 2.29 -2.88 0.00 0.00 179.24 179.20 2kbg n LYS 44 N -4.41 0.61 -3.68 0.28 2.85 -1.15 -5.15 118.16 107.50 2kbg n LYS 44 Ca 0.02 -1.27 -0.17 0.00 -1.05 0.00 0.00 58.31 55.85 2kbg n LYS 44 Cb 0.12 1.54 -0.16 0.00 -0.65 0.00 0.00 35.03 35.89 2kbg n LYS 44 CO 0.00 0.00 0.00 -1.83 -0.05 0.00 0.00 177.40 175.52 2kbg s GLU 45 N -2.09 0.02 -0.26 -1.58 -1.05 -1.26 -4.32 118.70 108.16 2kbg s GLU 45 Ca 0.10 0.49 0.10 0.00 -0.15 0.00 0.00 54.97 55.50 2kbg s GLU 45 Cb -0.03 -0.30 0.31 0.00 -0.44 0.00 0.00 34.13 33.68 2kbg s GLU 45 CO 0.07 -0.28 1.38 -0.25 0.95 0.00 0.00 175.26 177.13 2kbg n ASP 46 N 5.09 -1.30 0.00 0.83 8.00 -1.26 -5.09 116.55 122.82 2kbg n ASP 46 Ca -0.09 -2.10 0.00 0.00 0.71 0.00 0.00 54.79 53.31 2kbg n ASP 46 Cb 0.50 0.58 0.00 0.00 -0.02 0.00 0.00 41.12 42.18 2kbg n ASP 46 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2kbg n GLN 47 N -1.18 0.00 -3.16 -1.24 6.02 -1.26 -5.10 117.38 111.46 2kbg n GLN 47 Ca -0.19 0.00 -0.39 0.00 -0.01 0.00 0.00 57.00 56.41 2kbg n GLN 47 Cb 0.82 0.00 -0.06 0.00 1.02 0.00 0.00 30.24 32.03 2kbg n GLN 47 CO 0.00 0.00 0.00 -1.58 -1.01 0.00 0.00 177.06 174.47 2kbg s TRP 48 N 0.00 3.72 0.73 1.08 0.52 -1.26 -4.94 118.94 118.79 2kbg s TRP 48 Ca 0.00 1.28 -0.11 0.00 0.02 0.00 0.00 56.10 57.29 2kbg s TRP 48 Cb 0.00 -2.64 0.03 0.00 -1.15 0.00 0.00 33.47 29.71 2kbg s TRP 48 CO 0.00 0.38 1.07 -0.51 0.02 0.00 0.00 176.95 177.91 2kbg s LEU 49 N -0.33 3.10 0.14 2.99 1.43 -0.26 -4.87 118.68 120.88 2kbg s LEU 49 Ca 0.32 1.72 0.10 0.00 -1.03 0.00 0.00 54.13 55.24 2kbg s LEU 49 Cb -0.19 -4.51 -0.04 0.00 0.03 0.00 0.00 46.19 41.48 2kbg s LEU 49 CO 0.19 -1.71 -0.24 -1.61 0.23 0.00 0.00 176.35 173.22 2kbg s GLU 50 N -4.95 1.35 -0.27 1.70 2.02 -1.26 -2.71 118.70 114.59 2kbg s GLU 50 Ca 0.60 -1.36 -0.04 0.00 0.02 0.00 0.00 54.97 54.18 2kbg s GLU 50 Cb -0.16 -1.70 0.15 0.00 0.10 0.00 0.00 34.13 32.52 2kbg s GLU 50 CO 0.55 0.39 0.51 0.21 0.02 0.00 0.00 175.26 176.94 2kbg s LYS 51 N -2.28 0.47 0.09 1.61 2.47 0.21 -4.96 119.74 117.34 2kbg s LYS 51 Ca 0.14 0.96 -0.12 0.00 -1.56 0.00 0.00 55.97 55.39 2kbg s LYS 51 Cb -0.09 0.28 -0.06 0.00 -1.46 0.00 0.00 37.83 36.50 2kbg s LYS 51 CO 0.07 -0.49 0.45 0.15 0.16 0.00 0.00 175.35 175.68 2kbg s LYS 52 N 2.73 3.86 0.03 4.03 -0.14 -1.26 0.31 119.74 129.30 2kbg s LYS 52 Ca 0.10 0.32 0.01 0.00 -1.36 0.00 0.00 55.97 55.03 2kbg s LYS 52 Cb -0.14 -3.02 -0.02 0.00 -1.68 0.00 0.00 37.83 32.97 2kbg s LYS 52 CO -0.18 0.56 -0.04 0.08 -0.76 0.00 0.00 175.35 175.01 2kbg s VAL 53 N -1.36 0.22 0.34 3.17 1.01 0.08 -4.94 120.40 118.92 2kbg s VAL 53 Ca 0.33 -0.99 -0.28 0.00 0.00 0.00 0.00 61.98 61.03 2kbg s VAL 53 Cb -0.15 -0.40 -0.10 0.00 0.00 0.00 0.00 36.38 35.73 2kbg s VAL 53 CO 0.18 -0.49 1.28 -1.58 0.00 0.00 0.00 175.10 174.48 2kbg s GLN 54 N -1.60 4.31 0.00 2.72 0.74 -1.26 0.51 119.66 125.08 2kbg s GLN 54 Ca -0.13 2.16 0.01 0.00 0.05 0.00 0.00 55.36 57.44 2kbg s GLN 54 Cb -0.09 -3.01 0.07 0.00 1.10 0.00 0.00 33.01 31.07 2kbg s GLN 54 CO -0.01 -0.21 0.29 0.41 -0.55 0.00 0.00 175.29 175.22 2kbg n GLY 55 N 0.80 -0.15 0.00 2.59 0.00 -1.21 -1.40 105.19 105.81 2kbg n GLY 55 Ca 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.02 2kbg n GLY 55 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 2kbg n ASN 56 N -0.62 0.04 -0.09 1.61 4.05 -1.26 -4.81 115.26 114.18 2kbg n ASN 56 Ca 0.01 -0.27 -0.10 0.00 0.45 0.00 0.00 54.58 54.67 2kbg n ASN 56 Cb 0.00 0.32 -0.03 0.00 1.23 0.00 0.00 39.78 41.30 2kbg n ASN 56 CO 0.00 0.00 0.00 0.11 -3.05 0.00 0.00 177.26 174.32 2kbg h LYS 57 N 0.00 0.46 -6.40 1.20 1.57 -1.60 -3.46 116.57 108.33 2kbg h LYS 57 Ca 0.00 -0.11 -0.50 0.00 -1.87 0.00 0.00 60.65 58.17 2kbg h LYS 57 Cb 0.04 -0.06 -0.12 0.00 0.08 0.00 0.00 32.23 32.17 2kbg h LYS 57 CO 0.00 0.54 -0.77 -0.40 -0.57 0.00 0.00 179.45 178.26 2kbg n ASP 58 N -4.68 -4.10 -3.64 0.86 5.68 -1.26 -4.91 116.55 104.51 2kbg n ASP 58 Ca -0.03 -0.84 -0.02 0.00 -0.50 0.00 0.00 54.79 53.40 2kbg n ASP 58 Cb 0.19 -3.31 -0.04 0.00 -1.14 0.00 0.00 41.12 36.82 2kbg n ASP 58 CO 0.00 0.00 0.00 -1.38 -1.33 0.00 0.00 177.20 174.49 2kbg s HIS 59 N -3.25 -0.05 -0.13 2.11 -3.43 -1.26 -2.44 115.29 106.83 2kbg s HIS 59 Ca 0.68 0.08 -0.14 0.00 -0.80 0.00 0.00 55.06 54.88 2kbg s HIS 59 Cb -0.36 0.50 0.04 0.00 -1.43 0.00 0.00 32.58 31.33 2kbg s HIS 59 CO 0.84 -0.05 0.38 0.96 -2.00 0.00 0.00 174.74 174.87 2kbg s ILE 60 N -1.23 0.00 -0.46 -5.38 -4.36 -1.25 -4.92 121.20 103.61 2kbg s ILE 60 Ca 0.09 -0.04 -0.04 0.00 -0.26 0.00 0.00 60.65 60.40 2kbg s ILE 60 Cb -0.01 -0.55 0.12 0.00 1.25 0.00 0.00 42.46 43.27 2kbg s ILE 60 CO -0.07 -0.02 0.27 -0.63 0.24 0.00 0.00 174.94 174.73 2kbg s ILE 61 N 0.07 3.53 -0.56 8.37 -1.09 -1.26 -2.76 121.20 127.50 2kbg s ILE 61 Ca -0.01 -2.16 -0.24 0.00 -2.23 0.00 0.00 60.65 56.01 2kbg s ILE 61 Cb -0.03 -3.38 0.05 0.00 -1.58 0.00 0.00 42.46 37.52 2kbg s ILE 61 CO 0.01 -0.74 0.91 -0.76 -1.23 0.00 0.00 174.94 173.13 2kbg s LEU 62 N 0.98 4.21 0.78 2.97 1.43 -1.22 -4.94 118.68 122.89 2kbg s LEU 62 Ca 0.09 -0.46 -0.07 0.00 -1.03 0.00 0.00 54.13 52.67 2kbg s LEU 62 Cb -0.23 -2.76 0.13 0.00 0.03 0.00 0.00 46.19 43.36 2kbg s LEU 62 CO -0.04 -1.21 1.09 -1.61 0.23 0.00 0.00 176.35 174.81 2kbg s GLU 63 N 3.83 1.55 -1.03 1.70 8.01 -1.26 -3.11 118.70 128.39 2kbg s GLU 63 Ca 0.28 -0.65 -0.04 0.00 0.01 0.00 0.00 54.97 54.57 2kbg s GLU 63 Cb -0.14 -2.15 -0.05 0.00 -4.31 0.00 0.00 34.13 27.49 2kbg s GLU 63 CO 0.18 -1.65 0.89 0.72 0.01 0.00 0.00 175.26 175.42 2kbg n HIS 64 N -3.12 -2.30 -3.30 1.61 8.25 -1.26 -4.93 115.22 110.17 2kbg n HIS 64 Ca 0.13 0.84 -0.04 0.00 -0.26 0.00 0.00 57.72 58.39 2kbg n HIS 64 Cb 0.60 -4.25 0.01 0.00 1.12 0.00 0.00 29.99 27.47 2kbg n HIS 64 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 2kbg n LEU 65 N -3.33 0.00 -3.76 2.41 4.77 -1.26 -5.07 117.00 110.76 2kbg n LEU 65 Ca -0.11 -0.47 -0.15 0.00 -0.03 0.00 0.00 56.01 55.25 2kbg n LEU 65 Cb 0.62 -0.04 -0.16 0.00 -2.33 0.00 0.00 43.42 41.52 2kbg n LEU 65 CO 0.57 -0.42 -0.31 -1.10 -1.33 0.00 0.00 177.39 174.80 2kbg s GLN 66 N -2.42 -0.00 0.43 3.23 -0.21 -1.26 -4.93 119.66 114.50 2kbg s GLN 66 Ca 0.08 0.25 0.13 0.00 0.02 0.00 0.00 55.36 55.85 2kbg s GLN 66 Cb -0.01 -0.24 0.96 0.00 1.00 0.00 0.00 33.01 34.72 2kbg s GLN 66 CO 0.05 -0.18 1.98 -1.49 -2.12 0.00 0.00 175.29 173.53 2kbg h TRP 67 N 7.33 0.05 -0.61 0.91 4.06 -1.88 -2.70 115.95 123.11 2kbg h TRP 67 Ca -0.44 -0.00 -0.05 0.00 2.06 0.00 0.00 58.89 60.46 2kbg h TRP 67 Cb 1.13 -0.01 -0.03 0.00 -1.00 0.00 0.00 29.16 29.24 2kbg h TRP 67 CO 0.48 0.22 0.06 0.25 -3.56 0.00 0.00 178.44 175.90 2kbg n THR 68 N -4.31 2.81 -3.74 1.49 -2.24 -1.26 -3.66 114.28 103.37 2kbg n THR 68 Ca -0.02 -1.48 -0.12 0.00 -2.27 0.00 0.00 64.05 60.16 2kbg n THR 68 Cb 0.25 -0.30 -0.11 0.00 -2.10 0.00 0.00 70.33 68.07 2kbg n THR 68 CO 0.00 0.00 0.00 -0.32 -0.57 0.00 0.00 175.07 174.18 2kbg s MET 69 N -2.83 0.34 0.66 -0.78 -2.45 -1.02 -5.07 119.30 108.15 2kbg s MET 69 Ca 0.55 0.55 -0.08 0.00 -1.25 0.00 0.00 55.69 55.46 2kbg s MET 69 Cb 0.42 0.06 0.03 0.00 1.25 0.00 0.00 34.83 36.59 2kbg s MET 69 CO 0.15 -0.10 1.00 0.20 1.05 0.00 0.00 175.02 177.32 2kbg s GLY 70 N 0.75 1.63 -0.08 2.11 0.00 -1.26 -3.64 107.32 106.83 2kbg s GLY 70 Ca -0.05 -0.64 -0.05 0.00 0.00 0.00 0.00 44.72 43.99 2kbg s GLY 70 CO -0.05 -0.29 0.19 -0.19 0.00 0.00 0.00 173.10 172.76 2kbg s TYR 71 N -3.20 -0.22 0.13 1.90 1.51 -1.17 -2.14 117.35 114.16 2kbg s TYR 71 Ca 0.57 0.55 -0.01 0.00 -1.01 0.00 0.00 57.07 57.17 2kbg s TYR 71 Cb -0.11 0.02 -0.04 0.00 -0.11 0.00 0.00 41.96 41.72 2kbg s TYR 71 CO 0.47 -0.15 0.31 -1.21 -1.11 0.00 0.00 175.55 173.86 2kbg s GLU 72 N 0.66 3.50 -0.01 -0.62 2.02 -0.72 -3.52 118.70 120.00 2kbg s GLU 72 Ca -0.05 -0.35 0.01 0.00 0.02 0.00 0.00 54.97 54.61 2kbg s GLU 72 Cb -0.06 -2.93 0.01 0.00 0.10 0.00 0.00 34.13 31.24 2kbg s GLU 72 CO -0.03 0.51 -0.04 0.08 0.02 0.00 0.00 175.26 175.80 2kbg s VAL 73 N -1.67 0.35 -0.17 2.63 1.01 -0.37 -2.42 120.40 119.76 2kbg s VAL 73 Ca 0.37 -0.14 -0.01 0.00 0.00 0.00 0.00 61.98 62.21 2kbg s VAL 73 Cb -0.12 -0.33 0.04 0.00 0.00 0.00 0.00 36.38 35.97 2kbg s VAL 73 CO 0.27 0.12 -0.04 -1.58 0.00 0.00 0.00 175.10 173.88 2kbg s GLN 74 N 0.21 1.33 -0.13 2.72 0.74 0.14 -0.51 119.66 124.16 2kbg s GLN 74 Ca -0.02 -0.52 -0.09 0.00 0.05 0.00 0.00 55.36 54.77 2kbg s GLN 74 Cb -0.05 -2.03 -0.04 0.00 1.10 0.00 0.00 33.01 31.98 2kbg s GLN 74 CO -0.00 -0.46 0.18 0.42 -0.55 0.00 0.00 175.29 174.87 2kbg s ILE 75 N 1.65 5.41 -0.08 -2.34 1.09 0.13 -0.56 121.20 126.51 2kbg s ILE 75 Ca 0.00 0.30 -0.02 0.00 -1.10 0.00 0.00 60.65 59.83 2kbg s ILE 75 Cb -0.16 -3.47 0.04 0.00 -1.06 0.00 0.00 42.46 37.81 2kbg s ILE 75 CO -0.07 0.54 0.05 -0.89 -0.10 0.00 0.00 174.94 174.47 2kbg s THR 76 N -0.51 0.03 -0.10 2.92 2.01 0.78 0.49 115.64 121.25 2kbg s THR 76 Ca 0.14 0.22 -0.22 0.00 0.31 0.00 0.00 61.69 62.14 2kbg s THR 76 Cb -0.12 -0.35 -0.04 0.00 0.01 0.00 0.00 72.50 72.01 2kbg s THR 76 CO 0.03 0.10 0.64 0.00 -0.69 0.00 0.00 174.62 174.70 2kbg s ALA 77 N 2.11 3.40 -0.27 7.40 0.00 -1.07 0.57 121.76 133.90 2kbg s ALA 77 Ca 0.04 -0.00 -0.05 0.00 0.00 0.00 0.00 51.96 51.95 2kbg s ALA 77 Cb -0.13 -2.88 0.01 0.00 0.00 0.00 0.00 23.12 20.11 2kbg s ALA 77 CO -0.05 -0.14 0.04 0.00 0.00 0.00 0.00 175.76 175.60 2kbg s ALA 78 N 0.92 2.97 0.00 0.00 0.00 -0.10 -0.03 121.76 125.53 2kbg s ALA 78 Ca 0.33 -1.38 0.00 0.00 0.00 0.00 0.00 51.96 50.91 2kbg s ALA 78 Cb -0.17 -2.00 0.00 0.00 0.00 0.00 0.00 23.12 20.96 2kbg s ALA 78 CO 0.15 -0.79 0.00 0.27 0.00 0.00 0.00 175.76 175.39 2kbg n ASN 79 N 4.83 1.72 -0.08 0.00 6.94 -1.25 0.17 115.26 127.58 2kbg n ASN 79 Ca -0.16 -0.96 0.26 0.00 -0.02 0.00 0.00 54.58 53.70 2kbg n ASN 79 Cb 0.49 0.00 0.71 0.00 -2.36 0.00 0.00 39.78 38.62 2kbg n ASN 79 CO 0.00 0.00 0.00 0.03 -1.03 0.00 0.00 177.26 176.26 2kbg h ARG 80 N 0.00 0.00 -0.47 -3.83 3.08 -1.82 1.12 114.38 112.46 2kbg h ARG 80 Ca 0.00 0.00 -0.09 0.00 0.07 0.00 0.00 59.98 59.96 2kbg h ARG 80 Cb 0.00 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.03 2kbg h ARG 80 CO 0.00 0.00 -0.08 -0.07 -1.07 0.00 0.00 179.97 178.75 2kbg h LEU 81 N 0.00 0.81 0.00 3.04 -0.00 -1.93 -3.48 115.31 113.76 2kbg h LEU 81 Ca 0.34 -0.23 0.00 0.00 -0.00 0.00 0.00 57.88 57.99 2kbg h LEU 81 Cb 1.57 -0.22 0.00 0.00 -0.00 0.00 0.00 40.66 42.01 2kbg h LEU 81 CO -0.00 0.92 0.00 0.61 -0.00 0.00 0.00 178.44 179.97 2kbg n GLY 82 N -0.47 3.39 3.31 0.83 0.00 0.39 -5.03 105.19 107.61 2kbg n GLY 82 Ca 0.02 -0.94 -0.13 0.00 0.00 0.00 0.00 46.02 44.97 2kbg n GLY 82 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2kbg s TYR 83 N 0.00 -0.49 0.27 1.61 1.51 -1.26 -3.84 117.35 115.15 2kbg s TYR 83 Ca 0.00 1.16 -0.21 0.00 -1.01 0.00 0.00 57.07 57.01 2kbg s TYR 83 Cb 0.00 0.18 0.04 0.00 -0.11 0.00 0.00 41.96 42.06 2kbg s TYR 83 CO 0.00 -0.24 0.79 -1.12 -1.11 0.00 0.00 175.55 173.87 2kbg s SER 84 N 0.43 -0.19 -0.64 2.29 0.01 0.96 -4.74 113.70 111.82 2kbg s SER 84 Ca -0.02 -0.65 -0.13 0.00 1.31 0.00 0.00 55.95 56.46 2kbg s SER 84 Cb -0.04 0.69 0.02 0.00 0.21 0.00 0.00 66.02 66.90 2kbg s SER 84 CO -0.02 -1.29 0.39 -1.84 0.41 0.00 0.00 173.24 170.89 2kbg n GLU 85 N -0.48 -0.70 -2.45 12.44 0.00 -1.26 -2.60 120.64 125.59 2kbg n GLU 85 Ca -0.05 0.07 -0.33 0.00 0.00 0.00 0.00 57.16 56.85 2kbg n GLU 85 Cb 0.59 -1.18 -0.03 0.00 0.00 0.00 0.00 31.44 30.82 2kbg n GLU 85 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.13 175.88 2kbg s PRO 86 N -5.42 3.80 -0.22 3.44 0.04 -1.26 -4.24 135.00 131.13 2kbg s PRO 86 Ca 0.18 1.21 -0.00 0.00 0.04 0.00 0.00 61.00 62.42 2kbg s PRO 86 Cb -0.10 -2.10 0.06 0.00 0.04 0.00 0.00 34.50 32.39 2kbg s PRO 86 CO 0.57 -0.42 -0.02 0.99 0.04 0.00 0.00 177.00 178.16 2kbg s THR 87 N -2.25 1.18 -0.61 1.26 2.01 0.18 -4.75 115.64 112.67 2kbg s THR 87 Ca 0.64 -0.97 -0.18 0.00 0.31 0.00 0.00 61.69 61.49 2kbg s THR 87 Cb -0.14 -1.52 0.12 0.00 0.01 0.00 0.00 72.50 70.98 2kbg s THR 87 CO 0.25 -0.12 0.66 -0.69 -0.69 0.00 0.00 174.62 174.02 2kbg s VAL 88 N 1.56 5.01 0.03 3.82 1.01 -1.26 0.22 120.40 130.79 2kbg s VAL 88 Ca -0.04 -1.31 0.01 0.00 0.00 0.00 0.00 61.98 60.64 2kbg s VAL 88 Cb -0.18 -4.45 -0.04 0.00 0.00 0.00 0.00 36.38 31.71 2kbg s VAL 88 CO -0.07 -1.05 0.09 -0.47 0.00 0.00 0.00 175.10 173.60 2kbg s TYR 89 N 2.11 3.27 -0.08 5.22 5.04 0.33 -4.98 117.35 128.26 2kbg s TYR 89 Ca 0.10 0.16 -0.04 0.00 -2.44 0.00 0.00 57.07 54.85 2kbg s TYR 89 Cb -0.24 -1.70 0.04 0.00 0.35 0.00 0.00 41.96 40.41 2kbg s TYR 89 CO 0.03 0.54 0.18 -1.83 -1.34 0.00 0.00 175.55 173.13 2kbg s GLU 90 N -2.03 0.14 -0.24 4.97 -1.05 -1.26 -1.24 118.70 117.99 2kbg s GLU 90 Ca 0.26 0.40 -0.26 0.00 -0.15 0.00 0.00 54.97 55.21 2kbg s GLU 90 Cb -0.12 -0.12 0.11 0.00 -0.44 0.00 0.00 34.13 33.56 2kbg s GLU 90 CO 0.18 -0.14 0.93 -0.59 0.95 0.00 0.00 175.26 176.59 2kbg s PHE 91 N 1.02 -0.54 0.45 4.83 -0.71 -1.23 -5.04 117.98 116.76 2kbg s PHE 91 Ca -0.08 1.24 -0.03 0.00 -1.04 0.00 0.00 56.93 57.02 2kbg s PHE 91 Cb -0.09 0.36 -0.03 0.00 -1.21 0.00 0.00 43.02 42.05 2kbg s PHE 91 CO -0.06 -0.31 0.71 -1.12 -1.34 0.00 0.00 175.22 173.11 2kbg s SER 92 N -0.06 6.15 0.06 1.98 0.01 -1.26 -3.03 113.70 117.55 2kbg s SER 92 Ca 0.01 0.68 -0.21 0.00 1.31 0.00 0.00 55.95 57.74 2kbg s SER 92 Cb -0.04 -2.04 -0.06 0.00 0.21 0.00 0.00 66.02 64.09 2kbg s SER 92 CO -0.02 -0.56 0.63 -0.04 0.41 0.00 0.00 173.24 173.66 2kbg s MET 93 N -4.62 4.33 0.82 12.44 -1.94 -1.24 -4.88 119.30 124.22 2kbg s MET 93 Ca 0.46 0.84 -0.12 0.00 -1.71 0.00 0.00 55.69 55.17 2kbg s MET 93 Cb -0.10 -3.29 0.08 0.00 2.01 0.00 0.00 34.83 33.53 2kbg s MET 93 CO 0.41 0.49 1.10 -1.25 -0.01 0.00 0.00 175.02 175.77 2kbg s PRO 94 N -0.67 1.87 0.66 2.03 0.04 -1.26 -4.61 135.00 133.05 2kbg s PRO 94 Ca 0.32 0.62 -0.16 0.00 0.04 0.00 0.00 61.00 61.81 2kbg s PRO 94 Cb -0.20 -1.90 -0.00 0.00 0.04 0.00 0.00 34.50 32.45 2kbg s PRO 94 CO 0.20 -1.76 1.17 -1.25 0.04 0.00 0.00 177.00 175.40 2kbg s PRO 95 N -5.14 2.66 0.07 0.56 0.04 -1.24 -4.32 135.00 127.62 2kbg s PRO 95 Ca 0.61 1.66 -0.37 0.00 0.04 0.00 0.00 61.00 62.94 2kbg s PRO 95 Cb -0.15 -1.91 -0.18 0.00 0.04 0.00 0.00 34.50 32.30 2kbg s PRO 95 CO 0.54 -1.41 1.17 1.17 0.04 0.00 0.00 177.00 178.52 2kbg n LYS 96 N -2.20 0.63 -1.99 4.56 4.81 -1.26 -4.81 118.16 117.90 2kbg n LYS 96 Ca 0.12 0.23 -0.42 0.00 -0.87 0.00 0.00 58.31 57.37 2kbg n LYS 96 Cb 0.51 -1.77 -0.03 0.00 0.02 0.00 0.00 35.03 33.76 2kbg n LYS 96 CO 0.00 0.00 0.00 -1.25 1.17 0.00 0.00 177.40 177.32 2kbg s PRO 97 N 0.12 4.19 0.25 1.64 0.04 -1.26 -4.87 135.00 135.12 2kbg s PRO 97 Ca 0.85 2.23 0.07 0.00 0.04 0.00 0.00 61.00 64.19 2kbg s PRO 97 Cb -1.07 -3.84 0.28 0.00 0.04 0.00 0.00 34.50 29.90 2kbg s PRO 97 CO 0.52 -0.79 1.57 -0.91 0.04 0.00 0.00 177.00 177.43 2kbg h ASN 98 N 9.07 0.16 -3.25 6.66 4.21 -2.04 -3.40 115.58 126.99 2kbg h ASN 98 Ca -0.41 -0.10 -0.45 0.00 1.21 0.00 0.00 56.30 56.56 2kbg h ASN 98 Cb 1.19 -0.05 -0.39 0.00 -1.12 0.00 0.00 38.32 37.95 2kbg h ASN 98 CO 0.94 0.75 -0.76 -0.51 -1.29 0.00 0.00 177.43 176.55 2kbg s ILE 99 N -3.67 0.30 0.00 2.81 2.07 -1.26 -5.15 121.20 116.30 2kbg s ILE 99 Ca -0.03 0.01 0.00 0.00 -1.41 0.00 0.00 60.65 59.22 2kbg s ILE 99 Cb 0.12 -0.58 0.00 0.00 0.13 0.00 0.00 42.46 42.13 2kbg s ILE 99 CO 0.79 0.12 0.00 2.30 -1.91 0.00 0.00 174.94 176.23 2kbg n ILE 100 N 5.16 0.00 0.00 2.00 -5.35 -1.26 -5.02 119.36 114.89 2kbg n ILE 100 Ca -0.07 0.00 0.00 0.00 -0.27 0.00 0.00 62.75 62.41 2kbg n ILE 100 Cb 0.49 -1.28 0.00 0.00 -1.74 0.00 0.00 39.64 37.11 2kbg n ILE 100 CO 0.00 0.00 0.00 1.17 -1.76 0.00 0.00 176.55 175.96 2kbg n LYS 101 N -1.16 0.00 0.00 6.28 4.81 -1.26 -5.17 118.16 121.66 2kbg n LYS 101 Ca 0.00 0.00 0.02 0.00 -0.87 0.00 0.00 58.31 57.46 2kbg n LYS 101 Cb 0.00 0.00 0.09 0.00 0.02 0.00 0.00 35.03 35.14 2kbg n LYS 101 CO 0.00 0.00 0.00 -0.40 1.17 0.00 0.00 177.40 178.17