#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1u6p s THR 2 N 0.00 4.00 -0.19 0.00 2.01 -1.26 -4.86 115.64 115.34 1u6p s THR 2 Ca 0.00 1.04 -0.16 0.00 0.31 0.00 0.00 61.69 62.87 1u6p s THR 2 Cb 0.00 -4.29 -0.12 0.00 0.01 0.00 0.00 72.50 68.10 1u6p s THR 2 CO 0.00 -0.78 0.01 0.52 -0.69 0.00 0.00 174.62 173.69 1u6p n VAL 3 N 6.91 1.49 0.00 3.82 0.31 -1.26 -4.99 118.33 124.61 1u6p n VAL 3 Ca 0.15 0.05 0.00 0.00 -0.01 0.00 0.00 64.34 64.53 1u6p n VAL 3 Cb 0.48 -2.17 0.00 0.00 -0.91 0.00 0.00 33.84 31.24 1u6p n VAL 3 CO 0.00 0.00 0.00 0.55 -1.32 0.00 0.00 176.83 176.06 1u6p n VAL 4 N -4.49 0.00 -4.43 2.52 3.14 -1.26 -5.14 118.33 108.67 1u6p n VAL 4 Ca -0.24 0.00 -0.24 0.00 -2.96 0.00 0.00 64.34 60.91 1u6p n VAL 4 Cb 0.53 0.00 -0.11 0.00 -1.06 0.00 0.00 33.84 33.21 1u6p n VAL 4 CO 0.00 0.00 0.00 -0.44 -6.46 0.00 0.00 176.83 169.93 1u6p s SER 5 N -1.27 3.35 -0.12 6.55 0.01 -1.26 -5.14 113.70 115.82 1u6p s SER 5 Ca 0.00 -0.98 -0.07 0.00 1.31 0.00 0.00 55.95 56.22 1u6p s SER 5 Cb 0.00 -0.26 -0.04 0.00 0.21 0.00 0.00 66.02 65.93 1u6p s SER 5 CO 0.00 0.03 0.14 -0.83 0.41 0.00 0.00 173.24 172.98 1u6p s GLY 6 N -3.21 2.15 0.02 3.44 0.00 -1.26 -4.98 107.32 103.48 1u6p s GLY 6 Ca 0.26 -0.65 -0.28 0.00 0.00 0.00 0.00 44.72 44.05 1u6p s GLY 6 CO 0.12 -0.38 0.70 -0.86 0.00 0.00 0.00 173.10 172.68 1u6p s GLN 7 N -1.01 1.08 -0.29 2.90 -2.07 -1.26 -5.16 119.66 113.84 1u6p s GLN 7 Ca 0.15 -0.08 -0.13 0.00 -1.82 0.00 0.00 55.36 53.49 1u6p s GLN 7 Cb -0.12 0.50 0.11 0.00 -1.09 0.00 0.00 33.01 32.41 1u6p s GLN 7 CO 0.04 -0.40 0.68 0.21 -1.32 0.00 0.00 175.29 174.49 1u6p s LYS 8 N -2.32 0.62 -0.08 9.60 2.36 -1.26 -5.06 119.74 123.60 1u6p s LYS 8 Ca -0.04 1.34 -0.03 0.00 -2.55 0.00 0.00 55.97 54.69 1u6p s LYS 8 Cb -0.01 0.57 0.01 0.00 -1.05 0.00 0.00 37.83 37.35 1u6p s LYS 8 CO -0.01 -0.18 0.05 0.94 1.55 0.00 0.00 175.35 177.70 1u6p n GLN 9 N 4.97 -1.37 -3.65 4.03 0.00 -1.26 -5.11 117.38 114.99 1u6p n GLN 9 Ca -0.15 1.39 -0.02 0.00 -0.00 0.00 0.00 57.00 58.22 1u6p n GLN 9 Cb 0.53 -2.38 -0.07 0.00 0.00 0.00 0.00 30.24 28.33 1u6p n GLN 9 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.06 177.40 1u6p s ASP 10 N -0.34 -0.10 0.04 1.69 2.15 -1.26 -5.19 116.67 113.67 1u6p s ASP 10 Ca -0.06 0.17 -0.27 0.00 0.43 0.00 0.00 52.55 52.82 1u6p s ASP 10 Cb 0.00 0.49 0.09 0.00 -0.30 0.00 0.00 42.92 43.20 1u6p s ASP 10 CO 0.26 -0.03 0.79 -0.13 -0.17 0.00 0.00 175.17 175.90 1u6p s ARG 11 N 0.42 0.97 -0.23 4.34 0.52 -1.26 -5.18 118.95 118.52 1u6p s ARG 11 Ca 0.02 -0.33 -0.26 0.00 -0.52 0.00 0.00 55.73 54.63 1u6p s ARG 11 Cb -0.04 0.45 0.10 0.00 0.52 0.00 0.00 34.95 35.97 1u6p s ARG 11 CO -0.13 -0.42 0.86 1.14 0.02 0.00 0.00 175.30 176.77 1u6p s GLN 12 N -3.21 0.72 0.00 3.54 -2.07 -1.26 -5.18 119.66 112.20 1u6p s GLN 12 Ca 0.03 0.66 0.00 0.00 -1.82 0.00 0.00 55.36 54.23 1u6p s GLN 12 Cb -0.01 0.35 0.00 0.00 -1.09 0.00 0.00 33.01 32.26 1u6p s GLN 12 CO -0.10 -0.13 0.00 0.41 -1.32 0.00 0.00 175.29 174.16 1u6p n GLY 13 N 2.05 3.99 3.61 2.60 0.00 -1.26 -5.05 105.19 111.14 1u6p n GLY 13 Ca -0.14 -2.05 -0.43 0.00 0.00 0.00 0.00 46.02 43.41 1u6p n GLY 13 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1u6p s GLY 14 N -0.71 1.28 -0.29 -0.02 0.00 -1.26 -4.95 107.32 101.37 1u6p s GLY 14 Ca 0.00 -0.13 -0.24 0.00 0.00 0.00 0.00 44.72 44.35 1u6p s GLY 14 CO 0.00 2.58 1.08 -0.54 0.00 0.00 0.00 173.10 176.23 1u6p s GLU 15 N 4.46 0.42 0.24 2.90 0.41 -1.26 -5.13 118.70 120.74 1u6p s GLU 15 Ca 0.55 0.53 0.00 0.00 -0.41 0.00 0.00 54.97 55.64 1u6p s GLU 15 Cb -0.13 0.19 0.00 0.00 -1.78 0.00 0.00 34.13 32.41 1u6p s GLU 15 CO 0.28 -0.06 0.00 -2.13 -0.49 0.00 0.00 175.26 172.86 1u6p n ARG 16 N 2.36 -1.95 0.00 1.61 0.63 -1.26 -4.59 116.66 113.46 1u6p n ARG 16 Ca -0.13 1.33 0.00 0.00 -0.92 0.00 0.00 57.85 58.13 1u6p n ARG 16 Cb 0.56 -2.41 0.00 0.00 0.45 0.00 0.00 32.46 31.07 1u6p n ARG 16 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 1u6p n ARG 17 N -3.08 0.00 -0.28 -0.14 5.12 -1.26 -4.46 116.66 112.56 1u6p n ARG 17 Ca -0.00 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.92 1u6p n ARG 17 Cb 0.61 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.91 1u6p n ARG 17 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 1u6p n ARG 18 N 0.00 0.66 -0.11 5.56 1.74 -1.26 -4.54 116.66 118.70 1u6p n ARG 18 Ca 0.00 0.00 0.10 0.00 -0.77 0.00 0.00 57.85 57.18 1u6p n ARG 18 Cb 0.00 -1.17 0.18 0.00 -1.02 0.00 0.00 32.46 30.45 1u6p n ARG 18 CO 0.00 0.00 0.00 0.43 -1.52 0.00 0.00 177.63 176.54 1u6p n SER 19 N 1.51 0.09 -2.53 0.55 7.64 -1.26 -2.15 113.62 117.47 1u6p n SER 19 Ca 0.00 0.57 -0.04 0.00 1.01 0.00 0.00 58.87 60.41 1u6p n SER 19 Cb 0.33 -0.27 0.07 0.00 -1.01 0.00 0.00 64.21 63.33 1u6p n SER 19 CO 0.00 0.00 0.00 1.67 -3.01 0.00 0.00 175.04 173.70 1u6p n GLN 20 N -3.87 0.79 -1.52 1.43 7.27 -1.26 -5.08 117.38 115.14 1u6p n GLN 20 Ca 0.12 -1.14 -0.29 0.00 0.07 0.00 0.00 57.00 55.76 1u6p n GLN 20 Cb 0.41 0.07 -0.14 0.00 2.41 0.00 0.00 30.24 33.00 1u6p n GLN 20 CO 0.00 0.00 0.00 -0.11 0.07 0.00 0.00 177.06 177.02 1u6p n LEU 21 N -0.70 0.44 -4.84 1.69 0.00 -0.91 -4.86 117.00 107.82 1u6p n LEU 21 Ca -0.13 -0.50 -0.32 0.00 0.00 0.00 0.00 56.01 55.05 1u6p n LEU 21 Cb 0.75 -1.08 -0.06 0.00 0.00 0.00 0.00 43.42 43.04 1u6p n LEU 21 CO -0.10 -1.48 0.56 -0.62 0.00 0.00 0.00 177.39 175.75 1u6p s ASP 22 N 7.28 6.79 0.14 1.96 2.15 -1.26 -4.92 116.67 128.81 1u6p s ASP 22 Ca 1.19 1.48 0.12 0.00 0.43 0.00 0.00 52.55 55.77 1u6p s ASP 22 Cb -0.70 -2.46 0.59 0.00 -0.30 0.00 0.00 42.92 40.05 1u6p s ASP 22 CO 0.39 -0.35 1.36 -1.14 -0.17 0.00 0.00 175.17 175.26 1u6p n ARG 23 N -0.78 0.07 -0.67 4.34 3.00 -1.26 -0.49 116.66 120.87 1u6p n ARG 23 Ca 0.05 0.52 0.06 0.00 -0.00 0.00 0.00 57.85 58.48 1u6p n ARG 23 Cb 0.54 -1.71 0.19 0.00 0.00 0.00 0.00 32.46 31.48 1u6p n ARG 23 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.63 177.38 1u6p n ASP 24 N -1.85 1.66 -4.79 6.15 9.92 -1.26 -5.04 116.55 121.34 1u6p n ASP 24 Ca 0.00 -3.73 -0.30 0.00 -0.53 0.00 0.00 54.79 50.23 1u6p n ASP 24 Cb 0.05 -0.51 -0.06 0.00 -0.64 0.00 0.00 41.12 39.97 1u6p n ASP 24 CO 0.00 0.00 0.00 -1.10 0.13 0.00 0.00 177.20 176.23 1u6p s GLN 25 N -2.95 2.20 -0.15 -1.24 -0.21 0.35 -1.60 119.66 116.06 1u6p s GLN 25 Ca 0.37 -2.21 -0.06 0.00 0.02 0.00 0.00 55.36 53.49 1u6p s GLN 25 Cb 0.37 -1.75 -0.04 0.00 1.00 0.00 0.00 33.01 32.59 1u6p s GLN 25 CO -0.08 -0.39 0.04 0.00 -2.12 0.00 0.00 175.29 172.75 1u6p n ALA 27 N 3.09 3.42 0.05 0.00 0.00 -1.26 -1.92 120.51 123.90 1u6p n ALA 27 Ca -0.17 -1.21 0.00 0.00 0.00 0.00 0.00 53.44 52.05 1u6p n ALA 27 Cb 0.53 -1.09 0.00 0.00 0.00 0.00 0.00 19.45 18.89 1u6p n ALA 27 CO 0.00 0.00 0.00 0.98 0.00 0.00 0.00 177.50 178.48 1u6p n TYR 28 N 0.34 -0.45 -0.01 0.00 4.19 -1.26 -4.87 117.16 115.10 1u6p n TYR 28 Ca 0.18 0.08 0.10 0.00 3.31 0.00 0.00 57.90 61.57 1u6p n TYR 28 Cb 0.86 0.13 -0.17 0.00 0.49 0.00 0.00 39.34 40.65 1u6p n TYR 28 CO 0.00 0.00 0.00 0.00 0.91 0.00 0.00 176.86 177.77 1u6p n LYS 30 N -2.27 0.00 -0.90 0.00 4.76 -0.81 -5.00 118.16 113.94 1u6p n LYS 30 Ca -0.05 0.00 -0.28 0.00 -2.87 0.00 0.00 58.31 55.11 1u6p n LYS 30 Cb 0.59 -0.03 0.01 0.00 -1.84 0.00 0.00 35.03 33.75 1u6p n LYS 30 CO 0.00 0.00 0.00 0.39 -1.37 0.00 0.00 177.40 176.42 1u6p n GLU 31 N -0.45 0.00 -4.43 1.97 1.02 -1.26 -2.74 120.64 114.74 1u6p n GLU 31 Ca 0.00 0.00 -0.34 0.00 -0.02 0.00 0.00 57.16 56.80 1u6p n GLU 31 Cb 0.00 -0.72 -0.10 0.00 -0.02 0.00 0.00 31.44 30.59 1u6p n GLU 31 CO 0.00 0.00 0.00 -1.59 1.18 0.00 0.00 177.13 176.72 1u6p s LYS 32 N -0.74 3.03 0.00 3.49 0.00 -1.26 0.84 119.74 125.10 1u6p s LYS 32 Ca 0.41 -0.46 0.00 0.00 0.00 0.00 0.00 55.97 55.92 1u6p s LYS 32 Cb -0.36 -2.77 0.00 0.00 0.00 0.00 0.00 37.83 34.71 1u6p s LYS 32 CO 0.48 0.63 0.00 0.41 0.00 0.00 0.00 175.35 176.87 1u6p n GLY 33 N 2.37 3.49 3.64 0.59 0.00 -0.63 -4.99 105.19 109.66 1u6p n GLY 33 Ca -0.18 -1.00 -0.23 0.00 0.00 0.00 0.00 46.02 44.61 1u6p n GLY 33 CO 0.00 0.00 0.00 -2.38 0.00 0.00 0.00 173.32 170.94 1u6p s HIS 34 N 0.00 2.63 0.33 1.61 -3.43 -1.26 -4.97 115.29 110.20 1u6p s HIS 34 Ca 0.00 -0.29 0.07 0.00 -0.80 0.00 0.00 55.06 54.04 1u6p s HIS 34 Cb 0.00 -1.28 -0.01 0.00 -1.43 0.00 0.00 32.58 29.86 1u6p s HIS 34 CO 0.00 0.57 0.47 -1.58 -2.00 0.00 0.00 174.74 172.20 1u6p s TRP 35 N -2.39 3.12 0.32 0.38 0.52 -1.26 -3.39 118.94 116.25 1u6p s TRP 35 Ca 0.33 -0.22 0.01 0.00 0.02 0.00 0.00 56.10 56.24 1u6p s TRP 35 Cb -0.05 -1.98 0.57 0.00 -1.15 0.00 0.00 33.47 30.86 1u6p s TRP 35 CO 0.20 0.00 1.96 0.00 0.02 0.00 0.00 176.95 179.13 1u6p h ALA 36 N 0.90 1.53 0.00 0.98 0.00 -1.90 0.51 119.26 121.29 1u6p h ALA 36 Ca -0.46 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.41 1u6p h ALA 36 Cb 1.26 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 18.78 1u6p h ALA 36 CO 0.53 0.39 0.00 1.63 0.00 0.00 0.00 179.25 181.79 1u6p n LYS 37 N -4.45 0.04 -1.25 0.00 4.76 -1.26 -1.30 118.16 114.69 1u6p n LYS 37 Ca 0.10 0.40 0.03 0.00 -2.87 0.00 0.00 58.31 55.98 1u6p n LYS 37 Cb 0.12 -1.59 0.09 0.00 -1.84 0.00 0.00 35.03 31.81 1u6p n LYS 37 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 1u6p n ASP 38 N -1.67 1.46 -4.72 4.39 -0.08 0.16 -5.06 116.55 111.03 1u6p n ASP 38 Ca 0.02 -2.80 -0.41 0.00 -1.51 0.00 0.00 54.79 50.08 1u6p n ASP 38 Cb 0.10 -0.40 -0.04 0.00 2.34 0.00 0.00 41.12 43.12 1u6p n ASP 38 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1u6p n PRO 40 N 3.49 0.75 -0.01 0.00 -0.04 -1.26 -2.22 135.00 135.70 1u6p n PRO 40 Ca 0.04 0.00 -0.02 0.00 -0.04 0.00 0.00 63.50 63.48 1u6p n PRO 40 Cb 0.50 -1.35 -0.12 0.00 -0.04 0.00 0.00 33.50 32.49 1u6p n PRO 40 CO 0.00 0.00 0.00 1.17 -0.04 0.00 0.00 175.50 176.63 1u6p n LYS 41 N -0.85 0.65 -2.58 0.54 4.81 -1.26 -4.83 118.16 114.64 1u6p n LYS 41 Ca 0.13 0.10 -0.43 0.00 -0.87 0.00 0.00 58.31 57.24 1u6p n LYS 41 Cb 0.06 -1.69 -0.02 0.00 0.02 0.00 0.00 35.03 33.40 1u6p n LYS 41 CO 0.00 0.00 0.00 -1.59 1.17 0.00 0.00 177.40 176.98 1u6p s LYS 42 N -2.87 3.93 -0.25 1.64 -2.85 -0.94 -4.98 119.74 113.43 1u6p s LYS 42 Ca -0.06 0.96 -0.29 0.00 -1.00 0.00 0.00 55.97 55.59 1u6p s LYS 42 Cb 0.09 -3.82 -0.01 0.00 -2.06 0.00 0.00 37.83 32.03 1u6p s LYS 42 CO 0.83 -1.09 1.32 -1.25 0.10 0.00 0.00 175.35 175.26 1u6p s PRO 43 N 4.00 4.01 -0.00 1.78 0.04 -1.26 -4.92 135.00 138.64 1u6p s PRO 43 Ca 0.49 1.43 -0.00 0.00 0.04 0.00 0.00 61.00 62.95 1u6p s PRO 43 Cb -0.12 -3.86 -0.04 0.00 0.04 0.00 0.00 34.50 30.53 1u6p s PRO 43 CO 0.22 -1.00 0.08 1.03 0.04 0.00 0.00 177.00 177.37 1u6p s ARG 44 N 4.00 3.08 0.00 4.56 0.52 -1.26 -5.04 118.95 124.82 1u6p s ARG 44 Ca 0.57 -0.48 0.00 0.00 -0.52 0.00 0.00 55.73 55.30 1u6p s ARG 44 Cb -0.19 -2.87 0.00 0.00 0.52 0.00 0.00 34.95 32.41 1u6p s ARG 44 CO 0.21 0.65 0.00 0.41 0.02 0.00 0.00 175.30 176.59 1u6p n GLY 45 N 1.18 1.67 3.73 -3.53 0.00 -1.26 -4.74 105.19 102.23 1u6p n GLY 45 Ca -0.13 -2.14 -0.41 0.00 0.00 0.00 0.00 46.02 43.33 1u6p n GLY 45 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1u6p s PRO 46 N -1.41 4.52 0.33 1.61 0.04 -1.26 -5.13 135.00 133.70 1u6p s PRO 46 Ca 0.00 1.74 -0.26 0.00 0.04 0.00 0.00 61.00 62.51 1u6p s PRO 46 Cb 0.00 -3.31 -0.10 0.00 0.04 0.00 0.00 34.50 31.13 1u6p s PRO 46 CO 0.00 -0.08 0.99 0.50 0.04 0.00 0.00 177.00 178.46 1u6p s ARG 47 N 0.27 4.49 0.00 4.56 3.52 -1.26 -5.06 118.95 125.47 1u6p s ARG 47 Ca 0.53 1.45 -0.04 0.00 -0.13 0.00 0.00 55.73 57.55 1u6p s ARG 47 Cb -0.29 -2.81 -0.01 0.00 -1.56 0.00 0.00 34.95 30.28 1u6p s ARG 47 CO 0.33 0.17 0.06 0.20 -0.81 0.00 0.00 175.30 175.25 1u6p s GLY 48 N -1.47 0.10 -1.22 8.12 0.00 -1.26 -5.07 107.32 106.51 1u6p s GLY 48 Ca 0.51 -0.23 -0.20 0.00 0.00 0.00 0.00 44.72 44.80 1u6p s GLY 48 CO 0.28 -0.32 1.87 -1.55 0.00 0.00 0.00 173.10 173.38 1u6p n PRO 49 N 1.84 2.37 -3.43 2.90 -0.04 -1.26 -4.81 135.00 132.57 1u6p n PRO 49 Ca -0.21 -2.78 -0.16 0.00 -0.04 0.00 0.00 63.50 60.31 1u6p n PRO 49 Cb 0.56 -3.53 -0.11 0.00 -0.04 0.00 0.00 33.50 30.38 1u6p n PRO 49 CO 0.00 0.00 0.00 0.50 -0.04 0.00 0.00 175.50 175.96 1u6p s ARG 50 N 5.14 0.27 1.09 0.54 6.06 -1.26 -5.15 118.95 125.63 1u6p s ARG 50 Ca 0.60 0.12 -0.18 0.00 -2.50 0.00 0.00 55.73 53.77 1u6p s ARG 50 Cb 0.04 -0.85 0.25 0.00 0.06 0.00 0.00 34.95 34.44 1u6p s ARG 50 CO 0.09 -0.81 1.22 -1.25 -2.50 0.00 0.00 175.30 172.06 1u6p s PRO 51 N 2.38 -0.32 -0.91 5.12 0.04 -1.26 -4.99 135.00 135.05 1u6p s PRO 51 Ca 0.09 -0.27 -0.00 0.00 0.04 0.00 0.00 61.00 60.86 1u6p s PRO 51 Cb -0.15 -1.72 0.28 0.00 0.04 0.00 0.00 34.50 32.95 1u6p s PRO 51 CO -0.21 -3.08 1.18 1.04 0.04 0.00 0.00 177.00 175.97 1u6p n GLN 52 N -4.27 3.69 -4.63 4.56 1.13 -1.26 -5.01 117.38 111.59 1u6p n GLN 52 Ca 0.15 -4.60 -0.33 0.00 -1.94 0.00 0.00 57.00 50.27 1u6p n GLN 52 Cb 0.59 -2.41 -0.15 0.00 0.11 0.00 0.00 30.24 28.38 1u6p n GLN 52 CO 0.00 0.00 0.00 0.95 -1.44 0.00 0.00 177.06 176.57 1u6p s THR 53 N -2.62 2.95 -0.28 5.09 -4.23 -1.26 -5.08 115.64 110.20 1u6p s THR 53 Ca 0.34 -0.68 -0.29 0.00 -1.18 0.00 0.00 61.69 59.88 1u6p s THR 53 Cb 0.08 -2.25 0.19 0.00 1.34 0.00 0.00 72.50 71.86 1u6p s THR 53 CO 0.05 0.51 1.35 -0.94 -0.54 0.00 0.00 174.62 175.06 1u6p s SER 54 N 0.58 -0.05 0.46 3.99 1.04 -1.26 -5.17 113.70 113.29 1u6p s SER 54 Ca -0.08 0.05 0.02 0.00 0.48 0.00 0.00 55.95 56.42 1u6p s SER 54 Cb -0.16 0.04 0.01 0.00 0.10 0.00 0.00 66.02 66.01 1u6p s SER 54 CO 0.03 -0.04 0.66 -0.76 0.98 0.00 0.00 173.24 174.11 1u6p s LEU 55 N -1.04 3.61 0.00 2.42 1.02 -1.26 -5.33 118.68 118.10 1u6p s LEU 55 Ca 0.09 0.09 0.02 0.00 0.02 0.00 0.00 54.13 54.35 1u6p s LEU 55 Cb -0.01 -2.99 0.02 0.00 0.02 0.00 0.00 46.19 43.22 1u6p s LEU 55 CO -0.08 -0.77 0.56 -0.11 0.02 0.00 0.00 176.35 175.98