#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kbg n GLU 2 N 0.00 0.00 -0.42 5.56 4.07 -1.17 -4.26 120.64 124.42 2kbg n GLU 2 Ca 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.10 2kbg n GLU 2 Cb 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.38 2kbg n GLU 2 CO 0.00 0.00 0.00 -0.35 -0.06 0.00 0.00 177.13 176.72 2kbg n PRO 3 N 0.00 2.38 -3.52 5.31 -0.04 -1.26 -1.94 135.00 135.93 2kbg n PRO 3 Ca 0.00 0.00 -0.11 0.00 -0.04 0.00 0.00 63.50 63.35 2kbg n PRO 3 Cb 0.00 0.00 -0.04 0.00 -0.04 0.00 0.00 33.50 33.42 2kbg n PRO 3 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2kbg s SER 4 N -0.84 -0.44 0.55 3.54 0.15 -1.26 -4.83 113.70 110.57 2kbg s SER 4 Ca 0.00 0.24 -0.02 0.00 0.70 0.00 0.00 55.95 56.87 2kbg s SER 4 Cb 0.00 0.41 0.03 0.00 -1.71 0.00 0.00 66.02 64.75 2kbg s SER 4 CO 0.00 -0.58 0.07 -2.65 1.20 0.00 0.00 173.24 171.27 2kbg n PRO 5 N 0.21 -0.12 -1.64 5.44 -0.02 -1.26 -4.86 135.00 132.76 2kbg n PRO 5 Ca -0.12 -0.11 -0.40 0.00 -2.02 0.00 0.00 63.50 60.85 2kbg n PRO 5 Cb 0.60 -0.23 0.03 0.00 -0.02 0.00 0.00 33.50 33.88 2kbg n PRO 5 CO 0.00 0.00 0.00 -2.30 1.98 0.00 0.00 175.50 175.18 2kbg n PRO 6 N -0.99 1.36 -2.67 0.52 -0.02 -1.26 -4.97 135.00 126.97 2kbg n PRO 6 Ca 0.01 0.50 -0.11 0.00 -2.02 0.00 0.00 63.50 61.87 2kbg n PRO 6 Cb 0.05 -2.18 0.02 0.00 -0.02 0.00 0.00 33.50 31.37 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 -0.02 1.74 -4.07 2.55 7.64 -1.26 -5.08 113.62 115.12 2kbg n SER 7 Ca 0.10 -2.82 -0.27 0.00 1.01 0.00 0.00 58.87 56.89 2kbg n SER 7 Cb 0.42 -0.53 -0.17 0.00 -1.01 0.00 0.00 64.21 62.93 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 -3.33 1.40 -0.21 0.44 -1.09 -1.26 -0.96 121.20 116.19 2kbg s ILE 8 Ca 0.30 -0.62 0.01 0.00 -2.23 0.00 0.00 60.65 58.11 2kbg s ILE 8 Cb 0.45 -1.26 0.04 0.00 -1.58 0.00 0.00 42.46 40.11 2kbg s ILE 8 CO 0.01 0.42 -0.13 -1.00 -1.23 0.00 0.00 174.94 173.01 2kbg s HIS 9 N 0.72 2.73 0.12 3.97 3.76 -1.13 -4.96 115.29 120.51 2kbg s HIS 9 Ca -0.13 -1.81 -0.08 0.00 -0.15 0.00 0.00 55.06 52.89 2kbg s HIS 9 Cb -0.16 -1.78 -0.06 0.00 1.11 0.00 0.00 32.58 31.69 2kbg s HIS 9 CO 0.03 -0.80 0.41 0.20 -0.85 0.00 0.00 174.74 173.74 2kbg s GLY 10 N 1.29 2.30 -0.23 -2.22 0.00 -1.26 -1.22 107.32 105.98 2kbg s GLY 10 Ca -0.02 -0.43 -0.17 0.00 0.00 0.00 0.00 44.72 44.10 2kbg s GLY 10 CO -0.08 -0.27 0.59 1.62 0.00 0.00 0.00 173.10 174.96 2kbg s GLN 11 N -2.30 0.65 -0.43 2.90 0.74 -0.72 -4.96 119.66 115.54 2kbg s GLN 11 Ca 0.38 0.94 -0.28 0.00 0.05 0.00 0.00 55.36 56.45 2kbg s GLN 11 Cb -0.13 0.22 -0.00 0.00 1.10 0.00 0.00 33.01 34.20 2kbg s GLN 11 CO 0.21 -0.12 1.63 -1.25 -0.55 0.00 0.00 175.29 175.21 2kbg s PRO 12 N 0.89 3.30 0.00 1.67 0.04 -1.26 -0.69 135.00 138.95 2kbg s PRO 12 Ca -0.05 1.01 0.00 0.00 0.04 0.00 0.00 61.00 62.00 2kbg s PRO 12 Cb -0.05 -4.16 0.00 0.00 0.04 0.00 0.00 34.50 30.33 2kbg s PRO 12 CO -0.08 -1.90 0.04 0.45 0.04 0.00 0.00 177.00 175.55 2kbg n SER 13 N 10.07 0.00 -3.78 6.66 2.88 -1.24 -4.91 113.62 123.29 2kbg n SER 13 Ca 0.19 0.04 -0.13 0.00 -1.33 0.00 0.00 58.87 57.64 2kbg n SER 13 Cb 0.48 0.00 -0.14 0.00 -0.75 0.00 0.00 64.21 63.80 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 -1.09 -0.10 0.32 -3.46 0.01 -1.26 -5.08 113.70 103.04 2kbg s SER 14 Ca 0.00 0.26 0.00 0.00 1.31 0.00 0.00 55.95 57.52 2kbg s SER 14 Cb 0.00 0.19 0.00 0.00 0.21 0.00 0.00 66.02 66.42 2kbg s SER 14 CO 0.00 -0.11 0.00 0.61 0.41 0.00 0.00 173.24 174.15 2kbg n GLY 15 N 3.74 0.54 0.24 3.44 0.00 -1.26 -3.26 105.19 108.63 2kbg n GLY 15 Ca -0.21 -0.87 0.14 0.00 0.00 0.00 0.00 46.02 45.08 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 5.47 0.96 -2.36 1.61 5.02 -1.26 -4.90 118.16 122.70 2kbg n LYS 16 Ca 0.00 -0.47 -0.37 0.00 -2.02 0.00 0.00 58.31 55.44 2kbg n LYS 16 Cb 0.00 -1.49 -0.02 0.00 -0.02 0.00 0.00 35.03 33.50 2kbg n LYS 16 CO 0.00 0.00 0.00 -1.54 -0.52 0.00 0.00 177.40 175.34 2kbg s SER 17 N -2.37 6.45 -0.13 4.39 1.04 -1.20 -4.01 113.70 117.87 2kbg s SER 17 Ca 0.30 2.23 0.03 0.00 0.48 0.00 0.00 55.95 58.98 2kbg s SER 17 Cb 0.20 -2.60 0.01 0.00 0.10 0.00 0.00 66.02 63.73 2kbg s SER 17 CO 0.46 -0.72 -0.21 0.12 0.98 0.00 0.00 173.24 173.87 2kbg s PHE 18 N -1.55 2.55 -0.59 5.02 5.36 -1.20 -3.63 117.98 123.94 2kbg s PHE 18 Ca 0.60 -1.25 -0.24 0.00 -0.96 0.00 0.00 56.93 55.08 2kbg s PHE 18 Cb -0.27 -1.74 0.05 0.00 -0.34 0.00 0.00 43.02 40.71 2kbg s PHE 18 CO 0.33 -0.57 0.99 0.21 -1.46 0.00 0.00 175.22 174.73 2kbg s LYS 19 N 0.78 3.28 -0.61 10.12 2.20 0.13 -3.57 119.74 132.07 2kbg s LYS 19 Ca -0.09 -0.36 -0.16 0.00 -0.36 0.00 0.00 55.97 55.01 2kbg s LYS 19 Cb -0.16 -4.10 0.15 0.00 -1.51 0.00 0.00 37.83 32.21 2kbg s LYS 19 CO -0.00 -1.63 0.57 -0.51 -0.36 0.00 0.00 175.35 173.42 2kbg s LEU 20 N 4.19 6.32 -0.12 5.43 1.43 -1.03 -1.76 118.68 133.14 2kbg s LEU 20 Ca 0.30 -2.01 -0.29 0.00 -1.03 0.00 0.00 54.13 51.09 2kbg s LEU 20 Cb -0.13 -2.21 -0.03 0.00 0.03 0.00 0.00 46.19 43.85 2kbg s LEU 20 CO 0.17 -0.79 1.40 -0.55 0.23 0.00 0.00 176.35 176.81 2kbg s SER 21 N 3.24 6.85 -0.25 2.29 0.15 -0.36 -3.11 113.70 122.51 2kbg s SER 21 Ca 0.07 1.88 -0.29 0.00 0.70 0.00 0.00 55.95 58.31 2kbg s SER 21 Cb -0.25 -2.54 0.01 0.00 -1.71 0.00 0.00 66.02 61.54 2kbg s SER 21 CO 0.00 -0.81 1.05 -0.63 1.20 0.00 0.00 173.24 174.04 2kbg s ILE 22 N 3.64 4.64 -0.09 6.45 -1.09 -0.70 -2.84 121.20 131.22 2kbg s ILE 22 Ca 0.61 1.94 -0.25 0.00 -2.23 0.00 0.00 60.65 60.73 2kbg s ILE 22 Cb -0.26 -4.34 -0.03 0.00 -1.58 0.00 0.00 42.46 36.26 2kbg s ILE 22 CO 0.20 -0.26 0.76 -0.89 -1.23 0.00 0.00 174.94 173.52 2kbg s THR 23 N 3.32 4.98 -0.30 2.92 2.01 -0.13 -4.52 115.64 123.91 2kbg s THR 23 Ca 0.44 1.56 -0.34 0.00 0.31 0.00 0.00 61.69 63.66 2kbg s THR 23 Cb -0.14 -4.10 -0.10 0.00 0.01 0.00 0.00 72.50 68.17 2kbg s THR 23 CO 0.09 0.18 2.17 2.29 -0.69 0.00 0.00 174.62 178.65 2kbg n LYS 24 N 4.18 1.33 -2.67 4.92 0.00 -1.26 -4.88 118.16 119.78 2kbg n LYS 24 Ca 0.01 0.38 -0.22 0.00 -0.00 0.00 0.00 58.31 58.48 2kbg n LYS 24 Cb 0.51 -2.62 0.03 0.00 -0.00 0.00 0.00 35.03 32.95 2kbg n LYS 24 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.40 176.75 2kbg s GLN 25 N 6.04 2.61 0.00 -1.58 -1.52 -1.26 -4.92 119.66 119.03 2kbg s GLN 25 Ca 1.06 -0.70 0.00 0.00 -1.95 0.00 0.00 55.36 53.77 2kbg s GLN 25 Cb -0.75 -2.48 0.00 0.00 -0.22 0.00 0.00 33.01 29.56 2kbg s GLN 25 CO 0.47 -0.67 0.81 -3.47 -0.25 0.00 0.00 175.29 172.17 2kbg n ASP 26 N -2.33 0.00 -3.31 5.90 2.03 -1.26 -4.74 116.55 112.83 2kbg n ASP 26 Ca 0.07 0.32 -0.22 0.00 0.52 0.00 0.00 54.79 55.48 2kbg n ASP 26 Cb 0.59 -0.32 -0.01 0.00 -0.72 0.00 0.00 41.12 40.66 2kbg n ASP 26 CO 0.00 0.00 0.00 -0.90 -1.92 0.00 0.00 177.20 174.38 2kbg n ASP 27 N -1.31 -3.30 0.00 1.67 5.68 -1.26 -0.86 116.55 117.17 2kbg n ASP 27 Ca 0.00 -0.33 0.00 0.00 -0.50 0.00 0.00 54.79 53.96 2kbg n ASP 27 Cb 0.14 -2.76 0.00 0.00 -1.14 0.00 0.00 41.12 37.36 2kbg n ASP 27 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 2kbg n GLY 28 N -1.07 0.63 0.00 6.12 0.00 -0.82 -1.13 105.19 108.92 2kbg n GLY 28 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.01 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 -1.76 1.08 3.18 -0.02 0.00 -0.04 -3.06 105.19 104.58 2kbg n GLY 29 Ca 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.85 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 -2.00 1.18 0.41 4.61 0.00 -0.28 -5.12 121.76 120.56 2kbg s ALA 30 Ca 0.00 -1.10 -0.25 0.00 0.00 0.00 0.00 51.96 50.61 2kbg s ALA 30 Cb 0.00 -0.05 -0.08 0.00 0.00 0.00 0.00 23.12 22.99 2kbg s ALA 30 CO 0.00 0.08 1.21 -1.25 0.00 0.00 0.00 175.76 175.80 2kbg s PRO 31 N -2.22 3.96 -0.22 0.00 0.04 -1.26 -4.71 135.00 130.58 2kbg s PRO 31 Ca 0.02 1.93 -0.12 0.00 0.04 0.00 0.00 61.00 62.87 2kbg s PRO 31 Cb -0.07 -2.65 -0.05 0.00 0.04 0.00 0.00 34.50 31.78 2kbg s PRO 31 CO 0.02 -0.43 0.22 0.42 0.04 0.00 0.00 177.00 177.27 2kbg s ILE 32 N -1.38 5.32 0.12 0.56 1.01 -1.26 -3.74 121.20 121.82 2kbg s ILE 32 Ca 0.58 0.33 -0.11 0.00 0.00 0.00 0.00 60.65 61.45 2kbg s ILE 32 Cb -0.33 -3.56 -0.14 0.00 0.01 0.00 0.00 42.46 38.45 2kbg s ILE 32 CO 0.41 0.33 1.34 -0.07 0.00 0.00 0.00 174.94 176.95 2kbg h LEU 33 N 7.45 0.92 -7.97 2.97 3.38 -1.52 -3.37 115.31 117.17 2kbg h LEU 33 Ca -0.38 -0.58 0.08 0.00 0.09 0.00 0.00 57.88 57.09 2kbg h LEU 33 Cb 1.17 -0.27 -0.05 0.00 0.09 0.00 0.00 40.66 41.60 2kbg h LEU 33 CO 0.68 1.37 0.25 -1.83 0.09 0.00 0.00 178.44 179.01 2kbg s GLU 34 N -3.83 1.76 -0.17 1.13 -1.05 -1.25 -2.08 118.70 113.21 2kbg s GLU 34 Ca -0.10 -0.98 0.00 0.00 -0.15 0.00 0.00 54.97 53.74 2kbg s GLU 34 Cb 0.09 0.59 0.01 0.00 -0.44 0.00 0.00 34.13 34.38 2kbg s GLU 34 CO 0.90 -0.81 -0.16 0.71 0.95 0.00 0.00 175.26 176.85 2kbg s TYR 35 N -3.78 2.80 -0.45 4.83 1.51 0.19 -1.29 117.35 121.16 2kbg s TYR 35 Ca 0.11 -1.28 -0.20 0.00 -1.01 0.00 0.00 57.07 54.69 2kbg s TYR 35 Cb -0.06 -1.93 0.03 0.00 -0.11 0.00 0.00 41.96 39.90 2kbg s TYR 35 CO 0.07 -0.63 0.61 0.42 -1.11 0.00 0.00 175.55 174.91 2kbg s ILE 36 N 1.11 4.87 -0.17 2.71 1.01 0.12 -0.86 121.20 129.99 2kbg s ILE 36 Ca 0.00 -0.10 -0.03 0.00 0.00 0.00 0.00 60.65 60.52 2kbg s ILE 36 Cb -0.14 -4.21 -0.02 0.00 0.01 0.00 0.00 42.46 38.10 2kbg s ILE 36 CO -0.06 -0.63 -0.06 -0.69 0.00 0.00 0.00 174.94 173.50 2kbg s VAL 37 N 2.70 3.54 -0.03 2.92 1.01 0.16 -1.19 120.40 129.51 2kbg s VAL 37 Ca 0.19 -0.47 0.05 0.00 0.00 0.00 0.00 61.98 61.75 2kbg s VAL 37 Cb -0.16 -2.55 -0.01 0.00 0.00 0.00 0.00 36.38 33.66 2kbg s VAL 37 CO 0.16 0.48 -0.19 -0.54 0.00 0.00 0.00 175.10 175.02 2kbg s LYS 38 N 0.68 1.68 0.02 2.72 1.02 -0.09 0.10 119.74 125.87 2kbg s LYS 38 Ca -0.03 -0.67 -0.04 0.00 0.02 0.00 0.00 55.97 55.25 2kbg s LYS 38 Cb -0.15 -1.55 -0.01 0.00 -0.52 0.00 0.00 37.83 35.60 2kbg s LYS 38 CO 0.02 0.36 0.05 1.52 -0.92 0.00 0.00 175.35 176.38 2kbg s TYR 39 N -0.28 0.17 0.27 3.18 1.13 -0.97 0.78 117.35 121.64 2kbg s TYR 39 Ca 0.03 -0.39 -0.01 0.00 -1.41 0.00 0.00 57.07 55.29 2kbg s TYR 39 Cb -0.09 -0.13 -0.02 0.00 -1.10 0.00 0.00 41.96 40.61 2kbg s TYR 39 CO 0.00 -0.26 0.31 -0.98 -2.51 0.00 0.00 175.55 172.11 2kbg s ARG 40 N -1.69 1.56 0.45 -3.49 1.70 -0.94 -1.43 118.95 115.12 2kbg s ARG 40 Ca -0.13 -1.69 -0.20 0.00 -0.47 0.00 0.00 55.73 53.24 2kbg s ARG 40 Cb -0.07 0.36 -0.10 0.00 -0.57 0.00 0.00 34.95 34.56 2kbg s ARG 40 CO -0.01 -0.59 0.96 -1.54 -1.08 0.00 0.00 175.30 173.04 2kbg s SER 41 N -3.21 6.87 0.00 -2.89 1.04 -1.25 -0.39 113.70 113.87 2kbg s SER 41 Ca 0.35 1.66 0.00 0.00 0.48 0.00 0.00 55.95 58.44 2kbg s SER 41 Cb 0.03 -2.53 0.00 0.00 0.10 0.00 0.00 66.02 63.62 2kbg s SER 41 CO 0.17 -0.41 0.67 0.29 0.98 0.00 0.00 173.24 174.95 2kbg n LYS 42 N -0.85 0.76 0.00 4.02 5.02 -0.33 -3.14 118.16 123.65 2kbg n LYS 42 Ca 0.07 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.36 2kbg n LYS 42 Cb 0.54 -1.08 0.00 0.00 -0.02 0.00 0.00 35.03 34.47 2kbg n LYS 42 CO 0.00 0.00 0.00 -0.25 -0.52 0.00 0.00 177.40 176.63 2kbg n ASP 43 N -0.37 2.99 -4.40 4.39 9.92 -1.26 -5.00 116.55 122.83 2kbg n ASP 43 Ca 0.00 0.00 -0.41 0.00 -0.53 0.00 0.00 54.79 53.85 2kbg n ASP 43 Cb 0.04 0.17 -0.11 0.00 -0.64 0.00 0.00 41.12 40.58 2kbg n ASP 43 CO 0.00 0.00 0.00 -0.54 0.13 0.00 0.00 177.20 176.79 2kbg s LYS 44 N -1.67 2.86 -0.13 -1.24 -0.14 -1.19 -4.91 119.74 113.32 2kbg s LYS 44 Ca 0.00 -1.09 0.16 0.00 -1.36 0.00 0.00 55.97 53.68 2kbg s LYS 44 Cb 0.00 -3.83 0.61 0.00 -1.68 0.00 0.00 37.83 32.93 2kbg s LYS 44 CO 0.00 -0.74 1.53 0.39 -0.76 0.00 0.00 175.35 175.76 2kbg n GLU 45 N 5.05 3.52 -0.10 1.68 1.02 -1.26 -3.96 120.64 126.59 2kbg n GLU 45 Ca -0.11 -2.77 0.12 0.00 -0.02 0.00 0.00 57.16 54.37 2kbg n GLU 45 Cb 0.46 -1.82 0.27 0.00 -0.02 0.00 0.00 31.44 30.33 2kbg n GLU 45 CO 0.00 0.00 0.00 -0.40 1.18 0.00 0.00 177.13 177.91 2kbg n ASP 46 N 0.52 2.66 -3.63 1.62 5.75 -1.26 -4.92 116.55 117.29 2kbg n ASP 46 Ca 0.22 -1.86 -0.11 0.00 -0.01 0.00 0.00 54.79 53.03 2kbg n ASP 46 Cb 0.85 -0.13 -0.07 0.00 -1.03 0.00 0.00 41.12 40.74 2kbg n ASP 46 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 2kbg s GLN 47 N -1.73 0.74 -0.15 0.11 -2.07 -1.26 -5.15 119.66 110.14 2kbg s GLN 47 Ca 0.35 1.01 0.02 0.00 -1.82 0.00 0.00 55.36 54.92 2kbg s GLN 47 Cb 0.21 0.29 0.01 0.00 -1.09 0.00 0.00 33.01 32.42 2kbg s GLN 47 CO 0.30 -0.11 -0.21 -1.58 -1.32 0.00 0.00 175.29 172.37 2kbg s TRP 48 N 0.82 2.71 0.59 9.60 0.52 -1.26 -4.71 118.94 127.21 2kbg s TRP 48 Ca -0.03 -1.40 -0.10 0.00 0.02 0.00 0.00 56.10 54.59 2kbg s TRP 48 Cb -0.05 -1.85 -0.04 0.00 -1.15 0.00 0.00 33.47 30.38 2kbg s TRP 48 CO -0.07 -0.66 0.97 -0.51 0.02 0.00 0.00 176.95 176.70 2kbg s LEU 49 N 0.96 3.31 0.20 2.99 1.43 -0.51 -4.89 118.68 122.16 2kbg s LEU 49 Ca -0.03 1.29 0.11 0.00 -1.03 0.00 0.00 54.13 54.47 2kbg s LEU 49 Cb -0.15 -4.30 -0.04 0.00 0.03 0.00 0.00 46.19 41.73 2kbg s LEU 49 CO -0.05 -0.82 -0.24 -1.83 0.23 0.00 0.00 176.35 173.64 2kbg s GLU 50 N -5.08 1.52 -0.27 1.70 -1.05 -1.26 -2.30 118.70 111.96 2kbg s GLU 50 Ca 0.53 -1.54 -0.05 0.00 -0.15 0.00 0.00 54.97 53.76 2kbg s GLU 50 Cb -0.11 -1.82 0.15 0.00 -0.44 0.00 0.00 34.13 31.91 2kbg s GLU 50 CO 0.52 0.39 0.54 0.21 0.95 0.00 0.00 175.26 177.87 2kbg s LYS 51 N -2.74 0.49 -0.09 -4.83 2.47 0.28 -4.95 119.74 110.38 2kbg s LYS 51 Ca 0.21 1.06 -0.06 0.00 -1.56 0.00 0.00 55.97 55.62 2kbg s LYS 51 Cb -0.08 0.43 -0.04 0.00 -1.46 0.00 0.00 37.83 36.69 2kbg s LYS 51 CO 0.10 -0.44 0.16 0.15 0.16 0.00 0.00 175.35 175.48 2kbg s LYS 52 N 2.77 3.46 0.16 4.03 -0.14 -1.26 0.37 119.74 129.13 2kbg s LYS 52 Ca 0.08 -0.15 0.04 0.00 -1.36 0.00 0.00 55.97 54.58 2kbg s LYS 52 Cb -0.14 -3.17 -0.05 0.00 -1.68 0.00 0.00 37.83 32.79 2kbg s LYS 52 CO -0.18 0.76 -0.06 0.08 -0.76 0.00 0.00 175.35 175.18 2kbg s VAL 53 N -1.09 1.03 0.39 3.17 1.01 -0.04 -4.95 120.40 119.93 2kbg s VAL 53 Ca 0.18 -2.03 -0.23 0.00 0.00 0.00 0.00 61.98 59.89 2kbg s VAL 53 Cb -0.12 -1.97 -0.10 0.00 0.00 0.00 0.00 36.38 34.19 2kbg s VAL 53 CO 0.07 -0.64 0.99 -1.58 0.00 0.00 0.00 175.10 173.94 2kbg s GLN 54 N -3.80 4.29 0.00 2.72 2.00 -1.26 -0.63 119.66 122.97 2kbg s GLN 54 Ca 0.20 1.33 0.08 0.00 -2.00 0.00 0.00 55.36 54.96 2kbg s GLN 54 Cb 0.04 -2.48 0.46 0.00 0.80 0.00 0.00 33.01 31.82 2kbg s GLN 54 CO 0.02 0.00 0.94 0.41 -0.50 0.00 0.00 175.29 176.17 2kbg n GLY 55 N 0.08 -0.55 0.00 2.59 0.00 -0.88 -2.03 105.19 104.40 2kbg n GLY 55 Ca 0.05 -0.05 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 -0.72 2.81 0.09 1.61 4.05 -1.26 -4.74 115.26 117.10 2kbg n ASN 56 Ca 0.06 -0.20 -0.13 0.00 0.45 0.00 0.00 54.58 54.75 2kbg n ASN 56 Cb 0.03 0.96 -0.08 0.00 1.23 0.00 0.00 39.78 41.92 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 -0.20 -5.71 1.20 1.57 -1.79 -3.47 116.57 108.17 2kbg h LYS 57 Ca 0.00 0.01 -0.43 0.00 -1.87 0.00 0.00 60.65 58.36 2kbg h LYS 57 Cb 0.00 0.05 0.02 0.00 0.08 0.00 0.00 32.23 32.38 2kbg h LYS 57 CO 0.00 0.07 -0.68 -0.25 -0.57 0.00 0.00 179.45 178.02 2kbg n ASP 58 N -5.07 -5.39 -3.64 0.86 8.00 -1.25 -4.94 116.55 105.12 2kbg n ASP 58 Ca -0.09 -0.57 -0.02 0.00 0.71 0.00 0.00 54.79 54.82 2kbg n ASP 58 Cb 0.20 -4.31 -0.04 0.00 -0.02 0.00 0.00 41.12 36.95 2kbg n ASP 58 CO 0.00 0.00 0.00 -1.38 -0.39 0.00 0.00 177.20 175.43 2kbg s HIS 59 N -3.23 -0.05 0.01 1.24 -3.43 -1.26 -1.72 115.29 106.85 2kbg s HIS 59 Ca 0.54 0.09 -0.15 0.00 -0.80 0.00 0.00 55.06 54.74 2kbg s HIS 59 Cb -0.26 0.49 0.02 0.00 -1.43 0.00 0.00 32.58 31.41 2kbg s HIS 59 CO 0.67 -0.05 0.33 0.96 -2.00 0.00 0.00 174.74 174.64 2kbg s ILE 60 N -1.12 0.07 -0.24 -5.38 -4.36 -1.18 -4.90 121.20 104.08 2kbg s ILE 60 Ca 0.09 -0.54 0.02 0.00 -0.26 0.00 0.00 60.65 59.95 2kbg s ILE 60 Cb -0.01 -0.79 0.05 0.00 1.25 0.00 0.00 42.46 42.96 2kbg s ILE 60 CO -0.07 -0.30 -0.11 -0.63 0.24 0.00 0.00 174.94 174.07 2kbg s ILE 61 N -1.93 1.97 -0.38 8.37 -1.09 -1.26 -2.46 121.20 124.42 2kbg s ILE 61 Ca -0.09 -1.40 -0.16 0.00 -2.23 0.00 0.00 60.65 56.77 2kbg s ILE 61 Cb -0.03 -2.07 0.00 0.00 -1.58 0.00 0.00 42.46 38.78 2kbg s ILE 61 CO 0.01 0.05 0.37 -0.76 -1.23 0.00 0.00 174.94 173.37 2kbg s LEU 62 N 1.21 4.67 0.41 2.97 1.43 -1.23 -4.97 118.68 123.17 2kbg s LEU 62 Ca -0.06 -0.48 -0.13 0.00 -1.03 0.00 0.00 54.13 52.43 2kbg s LEU 62 Cb -0.19 -2.32 -0.07 0.00 0.03 0.00 0.00 46.19 43.65 2kbg s LEU 62 CO -0.07 -0.43 0.80 -1.61 0.23 0.00 0.00 176.35 175.28 2kbg s GLU 63 N 1.99 3.87 -0.41 1.70 2.02 -1.26 -3.25 118.70 123.35 2kbg s GLU 63 Ca 0.11 0.61 -0.14 0.00 0.02 0.00 0.00 54.97 55.56 2kbg s GLU 63 Cb -0.17 -2.35 0.02 0.00 0.10 0.00 0.00 34.13 31.72 2kbg s GLU 63 CO 0.12 -0.03 0.51 1.58 0.02 0.00 0.00 175.26 177.46 2kbg n HIS 64 N -1.12 -3.55 0.10 1.61 -0.00 -1.26 -4.95 115.22 106.04 2kbg n HIS 64 Ca 0.03 1.46 0.01 0.00 0.46 0.00 0.00 57.72 59.68 2kbg n HIS 64 Cb 0.54 -4.04 0.00 0.00 -0.12 0.00 0.00 29.99 26.37 2kbg n HIS 64 CO 0.00 0.00 0.00 1.28 0.46 0.00 0.00 176.34 178.08 2kbg n LEU 65 N -0.14 0.74 -1.54 0.27 4.77 -1.26 -5.03 117.00 114.81 2kbg n LEU 65 Ca 0.10 -0.79 0.00 0.00 -0.03 0.00 0.00 56.01 55.29 2kbg n LEU 65 Cb 0.40 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.49 2kbg n LEU 65 CO 0.48 0.17 -0.43 0.00 -1.33 0.00 0.00 177.39 176.28 2kbg n GLN 66 N -0.36 -3.69 0.04 3.23 6.02 -1.26 -4.43 117.38 116.93 2kbg n GLN 66 Ca 0.01 2.86 0.12 0.00 -0.01 0.00 0.00 57.00 59.97 2kbg n GLN 66 Cb 0.05 -3.62 0.12 0.00 1.02 0.00 0.00 30.24 27.81 2kbg n GLN 66 CO 0.00 0.00 0.00 0.91 -1.01 0.00 0.00 177.06 176.96 2kbg n TRP 67 N -2.43 0.41 -0.11 1.08 7.02 -1.26 -4.10 117.44 118.05 2kbg n TRP 67 Ca 0.00 0.12 0.03 0.00 -1.02 0.00 0.00 57.50 56.63 2kbg n TRP 67 Cb 0.40 -0.55 0.07 0.00 -2.42 0.00 0.00 31.31 28.81 2kbg n TRP 67 CO 0.00 0.00 0.00 0.25 -2.02 0.00 0.00 177.69 175.92 2kbg n THR 68 N -2.01 1.03 -3.77 -0.99 -2.24 -1.26 -3.80 114.28 101.23 2kbg n THR 68 Ca 0.03 -1.03 -0.25 0.00 -2.27 0.00 0.00 64.05 60.53 2kbg n THR 68 Cb 0.43 0.48 -0.17 0.00 -2.10 0.00 0.00 70.33 68.97 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 -1.06 0.70 0.65 -0.78 -2.45 -1.26 -4.99 119.30 110.12 2kbg s MET 69 Ca 0.11 -0.06 -0.13 0.00 -1.25 0.00 0.00 55.69 54.36 2kbg s MET 69 Cb 0.06 -1.33 -0.01 0.00 1.25 0.00 0.00 34.83 34.80 2kbg s MET 69 CO 0.07 -0.39 1.06 0.20 1.05 0.00 0.00 175.02 177.00 2kbg s GLY 70 N 1.92 1.85 -0.03 2.11 0.00 -1.26 -4.37 107.32 107.54 2kbg s GLY 70 Ca 0.03 0.20 -0.00 0.00 0.00 0.00 0.00 44.72 44.95 2kbg s GLY 70 CO -0.06 0.51 0.03 -0.19 0.00 0.00 0.00 173.10 173.39 2kbg s TYR 71 N -2.81 0.07 0.37 1.90 1.51 -1.24 -1.18 117.35 115.97 2kbg s TYR 71 Ca 0.60 0.14 -0.12 0.00 -1.01 0.00 0.00 57.07 56.68 2kbg s TYR 71 Cb -0.15 -0.31 -0.07 0.00 -0.11 0.00 0.00 41.96 41.33 2kbg s TYR 71 CO 0.47 -0.11 0.74 -1.21 -1.11 0.00 0.00 175.55 174.33 2kbg s GLU 72 N 1.28 3.84 -0.03 -0.62 2.02 0.47 -4.17 118.70 121.49 2kbg s GLU 72 Ca -0.06 0.50 0.03 0.00 0.02 0.00 0.00 54.97 55.46 2kbg s GLU 72 Cb -0.13 -2.42 0.00 0.00 0.10 0.00 0.00 34.13 31.68 2kbg s GLU 72 CO -0.03 0.04 -0.11 0.08 0.02 0.00 0.00 175.26 175.27 2kbg s VAL 73 N -2.22 0.95 -0.27 2.63 1.01 0.13 -2.21 120.40 120.42 2kbg s VAL 73 Ca 0.52 -0.44 0.02 0.00 0.00 0.00 0.00 61.98 62.07 2kbg s VAL 73 Cb -0.10 -0.84 0.07 0.00 0.00 0.00 0.00 36.38 35.51 2kbg s VAL 73 CO 0.27 0.29 -0.03 -1.58 0.00 0.00 0.00 175.10 174.05 2kbg s GLN 74 N 0.23 1.65 -0.10 2.72 0.74 0.23 0.41 119.66 125.54 2kbg s GLN 74 Ca -0.05 -1.27 -0.15 0.00 0.05 0.00 0.00 55.36 53.94 2kbg s GLN 74 Cb -0.10 -2.73 -0.05 0.00 1.10 0.00 0.00 33.01 31.23 2kbg s GLN 74 CO 0.01 -0.70 0.38 0.42 -0.55 0.00 0.00 175.29 174.85 2kbg s ILE 75 N 1.24 5.19 -0.09 -2.34 1.09 0.80 -0.91 121.20 126.19 2kbg s ILE 75 Ca -0.02 0.75 -0.03 0.00 -1.10 0.00 0.00 60.65 60.25 2kbg s ILE 75 Cb -0.19 -3.70 0.04 0.00 -1.06 0.00 0.00 42.46 37.55 2kbg s ILE 75 CO -0.08 0.44 0.07 -0.89 -0.10 0.00 0.00 174.94 174.38 2kbg s THR 76 N -0.03 -0.09 -0.13 2.92 2.01 -0.33 0.52 115.64 120.51 2kbg s THR 76 Ca 0.22 0.20 -0.21 0.00 0.31 0.00 0.00 61.69 62.21 2kbg s THR 76 Cb -0.15 -0.32 -0.03 0.00 0.01 0.00 0.00 72.50 72.01 2kbg s THR 76 CO 0.09 0.01 0.60 0.00 -0.69 0.00 0.00 174.62 174.62 2kbg s ALA 77 N 2.15 3.45 -0.39 7.40 0.00 -1.22 0.15 121.76 133.32 2kbg s ALA 77 Ca 0.04 -0.12 -0.13 0.00 0.00 0.00 0.00 51.96 51.75 2kbg s ALA 77 Cb -0.14 -2.85 0.02 0.00 0.00 0.00 0.00 23.12 20.16 2kbg s ALA 77 CO -0.05 -0.22 0.25 0.00 0.00 0.00 0.00 175.76 175.73 2kbg s ALA 78 N 1.12 3.38 0.35 0.00 0.00 -0.41 -0.47 121.76 125.72 2kbg s ALA 78 Ca 0.30 -1.69 0.01 0.00 0.00 0.00 0.00 51.96 50.59 2kbg s ALA 78 Cb -0.16 -2.72 0.01 0.00 0.00 0.00 0.00 23.12 20.25 2kbg s ALA 78 CO 0.13 -1.37 0.09 0.27 0.00 0.00 0.00 175.76 174.87 2kbg n ASN 79 N 5.07 2.69 -0.56 0.00 2.04 -1.25 -1.20 115.26 122.05 2kbg n ASN 79 Ca -0.12 -2.42 0.45 0.00 -0.44 0.00 0.00 54.58 52.06 2kbg n ASN 79 Cb 0.47 0.15 0.77 0.00 -2.53 0.00 0.00 39.78 38.63 2kbg n ASN 79 CO 0.00 0.00 0.00 -0.09 -0.44 0.00 0.00 177.26 176.73 2kbg h ARG 80 N 0.00 0.02 -0.58 -3.83 9.65 -1.87 2.30 114.38 120.07 2kbg h ARG 80 Ca -0.27 -0.00 -0.06 0.00 -1.10 0.00 0.00 59.98 58.55 2kbg h ARG 80 Cb 0.85 -0.01 -0.02 0.00 -1.39 0.00 0.00 29.97 29.40 2kbg h ARG 80 CO 0.43 0.02 0.13 -0.07 2.80 0.00 0.00 179.97 183.28 2kbg h LEU 81 N 0.03 0.89 0.00 3.80 4.07 -1.93 -3.47 115.31 118.70 2kbg h LEU 81 Ca 0.82 -0.24 0.00 0.00 0.08 0.00 0.00 57.88 58.54 2kbg h LEU 81 Cb 3.14 -0.24 0.00 0.00 1.08 0.00 0.00 40.66 44.64 2kbg h LEU 81 CO -0.11 0.90 0.00 0.61 -1.08 0.00 0.00 178.44 178.77 2kbg n GLY 82 N -0.61 3.53 3.42 0.83 0.00 0.78 -5.03 105.19 108.10 2kbg n GLY 82 Ca 0.03 -0.99 -0.13 0.00 0.00 0.00 0.00 46.02 44.93 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 -0.60 0.12 1.61 2.02 -1.26 -3.91 117.35 115.33 2kbg s TYR 83 Ca 0.00 1.42 -0.10 0.00 -0.37 0.00 0.00 57.07 58.02 2kbg s TYR 83 Cb 0.00 0.22 0.00 0.00 -0.40 0.00 0.00 41.96 41.78 2kbg s TYR 83 CO 0.00 -0.29 0.25 -1.12 -1.57 0.00 0.00 175.55 172.82 2kbg s SER 84 N 0.41 0.05 -0.16 2.29 0.01 0.38 -4.86 113.70 111.82 2kbg s SER 84 Ca -0.01 -0.67 -0.04 0.00 1.31 0.00 0.00 55.95 56.54 2kbg s SER 84 Cb -0.04 0.39 0.01 0.00 0.21 0.00 0.00 66.02 66.58 2kbg s SER 84 CO -0.01 -0.80 0.09 -1.84 0.41 0.00 0.00 173.24 171.09 2kbg n GLU 85 N -0.13 -0.88 -2.02 12.44 -0.00 -1.26 -3.41 120.64 125.38 2kbg n GLU 85 Ca -0.13 -0.40 -0.36 0.00 -0.00 0.00 0.00 57.16 56.28 2kbg n GLU 85 Cb 0.63 0.41 0.03 0.00 -0.00 0.00 0.00 31.44 32.51 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 -5.07 2.99 -0.16 3.44 0.04 -1.26 -4.71 135.00 130.27 2kbg s PRO 86 Ca 0.06 1.79 0.00 0.00 0.04 0.00 0.00 61.00 62.89 2kbg s PRO 86 Cb -0.03 -1.94 0.03 0.00 0.04 0.00 0.00 34.50 32.60 2kbg s PRO 86 CO 0.13 -1.18 -0.12 0.99 0.04 0.00 0.00 177.00 176.86 2kbg s THR 87 N -1.64 1.51 -0.78 1.26 2.01 0.18 -4.85 115.64 113.33 2kbg s THR 87 Ca 0.77 -0.72 -0.18 0.00 0.31 0.00 0.00 61.69 61.87 2kbg s THR 87 Cb -0.29 -1.50 0.14 0.00 0.01 0.00 0.00 72.50 70.86 2kbg s THR 87 CO 0.33 0.33 0.89 0.68 -0.69 0.00 0.00 174.62 176.16 2kbg s VAL 88 N 1.49 4.98 -0.13 3.82 -7.23 -1.26 -0.14 120.40 121.93 2kbg s VAL 88 Ca 0.03 -1.58 -0.14 0.00 -1.81 0.00 0.00 61.98 58.48 2kbg s VAL 88 Cb -0.14 -4.60 -0.05 0.00 0.56 0.00 0.00 36.38 32.15 2kbg s VAL 88 CO -0.09 -1.26 0.31 -0.47 -0.31 0.00 0.00 175.10 173.28 2kbg s TYR 89 N 2.06 3.52 -0.02 2.82 5.04 0.16 -4.96 117.35 125.97 2kbg s TYR 89 Ca 0.22 0.67 0.02 0.00 -2.44 0.00 0.00 57.07 55.54 2kbg s TYR 89 Cb -0.13 -2.31 0.00 0.00 0.35 0.00 0.00 41.96 39.88 2kbg s TYR 89 CO -0.04 0.35 -0.08 -1.83 -1.34 0.00 0.00 175.55 172.61 2kbg s GLU 90 N 0.08 0.87 -0.29 4.97 -1.05 -1.26 0.21 118.70 122.23 2kbg s GLU 90 Ca 0.18 -0.28 -0.19 0.00 -0.15 0.00 0.00 54.97 54.53 2kbg s GLU 90 Cb -0.14 -0.82 0.16 0.00 -0.44 0.00 0.00 34.13 32.89 2kbg s GLU 90 CO 0.06 0.11 1.11 -0.59 0.95 0.00 0.00 175.26 176.90 2kbg s PHE 91 N 0.15 -0.38 0.66 4.83 -0.71 -1.26 -5.04 117.98 116.23 2kbg s PHE 91 Ca -0.02 0.80 -0.11 0.00 -1.04 0.00 0.00 56.93 56.56 2kbg s PHE 91 Cb -0.08 0.30 -0.01 0.00 -1.21 0.00 0.00 43.02 42.03 2kbg s PHE 91 CO 0.00 -0.19 1.05 -1.54 -1.34 0.00 0.00 175.22 173.21 2kbg s SER 92 N 0.87 5.76 0.13 1.98 1.04 -1.26 -3.67 113.70 118.55 2kbg s SER 92 Ca -0.04 1.21 -0.17 0.00 0.48 0.00 0.00 55.95 57.43 2kbg s SER 92 Cb -0.04 -2.12 -0.07 0.00 0.10 0.00 0.00 66.02 63.89 2kbg s SER 92 CO -0.12 -1.13 0.58 -0.04 0.98 0.00 0.00 173.24 173.51 2kbg s MET 93 N -5.26 4.09 0.84 4.02 1.00 -1.26 -4.94 119.30 117.79 2kbg s MET 93 Ca 0.56 0.62 -0.11 0.00 0.00 0.00 0.00 55.69 56.76 2kbg s MET 93 Cb -0.11 -3.02 0.09 0.00 0.00 0.00 0.00 34.83 31.79 2kbg s MET 93 CO 0.52 0.52 1.10 -1.25 0.00 0.00 0.00 175.02 175.90 2kbg s PRO 94 N -1.69 1.74 0.64 2.03 0.04 -1.26 -4.57 135.00 131.93 2kbg s PRO 94 Ca 0.36 0.70 -0.17 0.00 0.04 0.00 0.00 61.00 61.93 2kbg s PRO 94 Cb -0.17 -1.87 -0.01 0.00 0.04 0.00 0.00 34.50 32.49 2kbg s PRO 94 CO 0.19 -1.87 1.17 -1.25 0.04 0.00 0.00 177.00 175.28 2kbg s PRO 95 N -5.07 2.75 0.03 0.56 0.04 -1.25 -4.48 135.00 127.58 2kbg s PRO 95 Ca 0.62 1.68 -0.38 0.00 0.04 0.00 0.00 61.00 62.95 2kbg s PRO 95 Cb -0.16 -1.92 -0.19 0.00 0.04 0.00 0.00 34.50 32.27 2kbg s PRO 95 CO 0.55 -1.35 1.03 1.17 0.04 0.00 0.00 177.00 178.44 2kbg n LYS 96 N -2.07 0.10 -1.65 4.56 3.00 -1.26 -4.94 118.16 115.90 2kbg n LYS 96 Ca 0.13 0.04 -0.30 0.00 -0.00 0.00 0.00 58.31 58.17 2kbg n LYS 96 Cb 0.50 -1.49 0.22 0.00 0.00 0.00 0.00 35.03 34.26 2kbg n LYS 96 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.40 176.15 2kbg s PRO 97 N -0.09 -0.17 0.00 1.64 0.04 -1.26 -5.06 135.00 130.10 2kbg s PRO 97 Ca 0.87 -0.37 0.00 0.00 0.04 0.00 0.00 61.00 61.54 2kbg s PRO 97 Cb -1.20 -1.75 0.00 0.00 0.04 0.00 0.00 34.50 31.59 2kbg s PRO 97 CO 0.56 -2.96 0.00 -1.71 0.04 0.00 0.00 177.00 172.93 2kbg n ASN 98 N -4.16 0.00 -0.50 6.66 5.15 -1.26 -4.99 115.26 116.15 2kbg n ASN 98 Ca 0.16 0.00 0.07 0.00 -0.60 0.00 0.00 54.58 54.21 2kbg n ASN 98 Cb 0.59 0.00 0.04 0.00 -0.53 0.00 0.00 39.78 39.88 2kbg n ASN 98 CO 0.00 0.00 0.00 2.30 1.40 0.00 0.00 177.26 180.96 2kbg n ILE 99 N 0.00 0.00 -4.44 -1.44 -0.00 -1.26 -5.00 119.36 107.23 2kbg n ILE 99 Ca 0.00 -0.45 -0.22 0.00 -0.00 0.00 0.00 62.75 62.09 2kbg n ILE 99 Cb 0.00 1.26 -0.10 0.00 -0.00 0.00 0.00 39.64 40.80 2kbg n ILE 99 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.55 176.04 2kbg s ILE 100 N -1.43 1.85 0.32 7.28 2.07 -1.26 -5.05 121.20 124.97 2kbg s ILE 100 Ca 0.16 -2.19 0.00 0.00 -1.41 0.00 0.00 60.65 57.21 2kbg s ILE 100 Cb 0.12 -2.39 0.00 0.00 0.13 0.00 0.00 42.46 40.32 2kbg s ILE 100 CO 0.25 -0.35 0.00 1.17 -1.91 0.00 0.00 174.94 174.10 2kbg n LYS 101 N -0.58 -5.06 0.00 3.50 4.81 -1.26 -4.89 118.16 114.67 2kbg n LYS 101 Ca -0.06 3.64 0.00 0.00 -0.87 0.00 0.00 58.31 61.02 2kbg n LYS 101 Cb 0.62 -3.97 0.00 0.00 0.02 0.00 0.00 35.03 31.70 2kbg n LYS 101 CO 0.00 0.00 0.00 -0.40 1.17 0.00 0.00 177.40 178.17