#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1u6p n THR 2 N 0.00 3.59 -3.63 0.00 -1.04 -1.26 -4.97 114.28 106.97 1u6p n THR 2 Ca 0.00 -5.34 -0.06 0.00 -2.04 0.00 0.00 64.05 56.61 1u6p n THR 2 Cb 0.00 -1.38 -0.06 0.00 -1.82 0.00 0.00 70.33 67.07 1u6p n THR 2 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 1u6p s VAL 3 N -4.80 0.00 -0.33 12.58 0.11 -1.26 -5.13 120.40 121.58 1u6p s VAL 3 Ca 0.47 0.00 -0.02 0.00 -2.93 0.00 0.00 61.98 59.50 1u6p s VAL 3 Cb 0.31 -1.00 0.07 0.00 -1.53 0.00 0.00 36.38 34.23 1u6p s VAL 3 CO -0.19 0.00 0.05 0.54 -3.33 0.00 0.00 175.10 172.18 1u6p s VAL 4 N -0.20 3.01 0.16 2.04 0.11 -1.26 -5.08 120.40 119.18 1u6p s VAL 4 Ca 0.05 -1.63 0.02 0.00 -2.93 0.00 0.00 61.98 57.49 1u6p s VAL 4 Cb -0.04 -2.85 -0.05 0.00 -1.53 0.00 0.00 36.38 31.91 1u6p s VAL 4 CO -0.09 -0.29 -0.02 -0.94 -3.33 0.00 0.00 175.10 170.43 1u6p s SER 5 N 1.37 1.25 0.02 3.54 1.04 -1.26 -5.17 113.70 114.50 1u6p s SER 5 Ca -0.01 -1.13 -0.28 0.00 0.48 0.00 0.00 55.95 55.01 1u6p s SER 5 Cb -0.20 0.10 0.07 0.00 0.10 0.00 0.00 66.02 66.09 1u6p s SER 5 CO -0.02 -0.53 0.65 -0.83 0.98 0.00 0.00 173.24 173.49 1u6p s GLY 6 N -3.15 -0.59 0.13 7.32 0.00 -1.26 -5.18 107.32 104.59 1u6p s GLY 6 Ca 0.21 1.03 0.09 0.00 0.00 0.00 0.00 44.72 46.06 1u6p s GLY 6 CO 0.02 0.68 -0.21 -0.86 0.00 0.00 0.00 173.10 172.73 1u6p s GLN 7 N -2.09 1.23 -0.83 2.90 -2.07 -1.26 -5.07 119.66 112.47 1u6p s GLN 7 Ca -0.07 -1.28 -0.25 0.00 -1.82 0.00 0.00 55.36 51.94 1u6p s GLN 7 Cb -0.00 -1.46 0.02 0.00 -1.09 0.00 0.00 33.01 30.48 1u6p s GLN 7 CO 0.02 0.33 1.51 0.21 -1.32 0.00 0.00 175.29 176.03 1u6p s LYS 8 N -2.24 3.15 0.21 9.60 2.47 -1.26 -4.92 119.74 126.75 1u6p s LYS 8 Ca 0.11 -0.40 -0.01 0.00 -1.56 0.00 0.00 55.97 54.11 1u6p s LYS 8 Cb -0.09 -4.71 -0.04 0.00 -1.46 0.00 0.00 37.83 31.54 1u6p s LYS 8 CO 0.06 -2.41 0.14 -0.65 0.16 0.00 0.00 175.35 172.65 1u6p s GLN 9 N 5.85 1.23 -0.29 4.03 -1.52 -1.26 -5.16 119.66 122.53 1u6p s GLN 9 Ca 0.48 -1.64 -0.14 0.00 -1.95 0.00 0.00 55.36 52.11 1u6p s GLN 9 Cb -0.06 0.28 0.14 0.00 -0.22 0.00 0.00 33.01 33.15 1u6p s GLN 9 CO 0.06 -0.41 0.86 0.16 -0.25 0.00 0.00 175.29 175.71 1u6p s ASP 10 N -3.16 -0.75 -0.30 5.90 -4.77 -1.26 -5.16 116.67 107.16 1u6p s ASP 10 Ca 0.39 1.10 -0.24 0.00 -3.30 0.00 0.00 52.55 50.49 1u6p s ASP 10 Cb 0.07 1.65 0.18 0.00 -1.09 0.00 0.00 42.92 43.73 1u6p s ASP 10 CO 0.12 -0.16 1.36 0.00 0.70 0.00 0.00 175.17 177.20 1u6p s ARG 11 N 2.14 0.14 0.00 2.11 1.70 -1.26 -5.08 118.95 118.70 1u6p s ARG 11 Ca -0.06 0.17 0.00 0.00 -0.47 0.00 0.00 55.73 55.36 1u6p s ARG 11 Cb -0.07 0.06 0.00 0.00 -0.57 0.00 0.00 34.95 34.38 1u6p s ARG 11 CO -0.18 -0.02 0.00 0.94 -1.08 0.00 0.00 175.30 174.97 1u6p n GLN 12 N 1.78 0.00 -1.70 3.89 -0.06 -1.26 -5.16 117.38 114.87 1u6p n GLN 12 Ca -0.11 0.00 0.00 0.00 -2.00 0.00 0.00 57.00 54.89 1u6p n GLN 12 Cb 0.57 -0.48 0.00 0.00 -4.06 0.00 0.00 30.24 26.27 1u6p n GLN 12 CO 0.00 0.00 0.00 0.41 -0.20 0.00 0.00 177.06 177.27 1u6p n GLY 13 N 2.78 0.20 0.00 1.69 0.00 -1.26 -5.18 105.19 103.42 1u6p n GLY 13 Ca 0.00 -1.58 0.00 0.00 0.00 0.00 0.00 46.02 44.44 1u6p n GLY 13 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1u6p n GLY 14 N 0.00 1.39 2.35 -0.02 0.00 -1.26 -5.09 105.19 102.57 1u6p n GLY 14 Ca 0.00 -2.21 0.00 0.00 0.00 0.00 0.00 46.02 43.81 1u6p n GLY 14 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1u6p n GLU 15 N -1.18 -0.24 -1.05 1.61 0.00 -1.26 -4.57 120.64 113.95 1u6p n GLU 15 Ca 0.00 0.56 -0.34 0.00 0.00 0.00 0.00 57.16 57.38 1u6p n GLU 15 Cb 0.00 -0.66 -0.03 0.00 0.00 0.00 0.00 31.44 30.74 1u6p n GLU 15 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.13 180.02 1u6p n ARG 16 N 1.14 2.12 -2.76 3.44 1.85 -1.26 -3.76 116.66 117.44 1u6p n ARG 16 Ca 0.00 -1.80 -0.09 0.00 -1.00 0.00 0.00 57.85 54.96 1u6p n ARG 16 Cb 0.32 -2.75 0.08 0.00 -1.05 0.00 0.00 32.46 29.06 1u6p n ARG 16 CO 0.00 0.00 0.00 -2.13 -0.01 0.00 0.00 177.63 175.49 1u6p n ARG 17 N 5.36 1.03 -3.84 2.89 0.63 -1.26 -4.96 116.66 116.51 1u6p n ARG 17 Ca 0.51 -2.03 -0.29 0.00 -0.92 0.00 0.00 57.85 55.12 1u6p n ARG 17 Cb 0.27 -0.99 -0.05 0.00 0.45 0.00 0.00 32.46 32.13 1u6p n ARG 17 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 1u6p n ARG 18 N 0.27 -1.42 0.00 -0.14 3.00 -1.26 -2.27 116.66 114.84 1u6p n ARG 18 Ca 0.07 0.09 0.00 0.00 -0.01 0.00 0.00 57.85 58.00 1u6p n ARG 18 Cb 0.71 -4.54 0.00 0.00 0.00 0.00 0.00 32.46 28.63 1u6p n ARG 18 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.63 178.08 1u6p n SER 19 N -2.09 0.00 0.00 0.55 2.88 -1.25 -0.88 113.62 112.83 1u6p n SER 19 Ca 0.08 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.62 1u6p n SER 19 Cb 0.45 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.91 1u6p n SER 19 CO 0.00 0.00 0.00 1.67 -1.23 0.00 0.00 175.04 175.48 1u6p n GLN 20 N 0.00 0.00 -1.51 -1.46 7.27 -0.96 -5.04 117.38 115.68 1u6p n GLN 20 Ca 0.00 0.00 -0.36 0.00 0.07 0.00 0.00 57.00 56.71 1u6p n GLN 20 Cb 0.00 0.00 -0.15 0.00 2.41 0.00 0.00 30.24 32.50 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 0.00 0.26 -4.85 1.69 0.00 -0.06 -4.85 117.00 109.19 1u6p n LEU 21 Ca 0.00 -0.07 -0.32 0.00 0.00 0.00 0.00 56.01 55.62 1u6p n LEU 21 Cb 0.00 -0.95 -0.03 0.00 0.00 0.00 0.00 43.42 42.44 1u6p n LEU 21 CO 0.00 -1.00 0.65 -0.62 0.00 0.00 0.00 177.39 176.43 1u6p s ASP 22 N 7.86 6.57 0.00 1.96 -1.08 -1.26 -4.91 116.67 125.81 1u6p s ASP 22 Ca 1.30 1.50 0.14 0.00 -0.52 0.00 0.00 52.55 54.97 1u6p s ASP 22 Cb -1.03 -2.48 0.86 0.00 -1.46 0.00 0.00 42.92 38.80 1u6p s ASP 22 CO 0.47 -0.59 1.28 0.54 0.52 0.00 0.00 175.17 177.38 1u6p n ARG 23 N -1.66 0.52 -0.57 4.34 5.12 -1.26 -1.55 116.66 121.59 1u6p n ARG 23 Ca 0.06 0.00 0.02 0.00 -1.93 0.00 0.00 57.85 56.00 1u6p n ARG 23 Cb 0.54 -1.43 0.03 0.00 -1.16 0.00 0.00 32.46 30.43 1u6p n ARG 23 CO 0.00 0.00 0.00 -0.25 -1.93 0.00 0.00 177.63 175.45 1u6p n ASP 24 N -0.93 0.47 -4.40 0.55 9.92 -1.26 -5.07 116.55 115.83 1u6p n ASP 24 Ca 0.11 -2.18 -0.32 0.00 -0.53 0.00 0.00 54.79 51.87 1u6p n ASP 24 Cb 0.05 -0.25 -0.14 0.00 -0.64 0.00 0.00 41.12 40.14 1u6p n ASP 24 CO 0.00 0.00 0.00 -1.58 0.13 0.00 0.00 177.20 175.75 1u6p s GLN 25 N -0.45 2.24 0.11 -1.24 0.74 -0.60 -1.55 119.66 118.92 1u6p s GLN 25 Ca 0.09 -0.86 -0.31 0.00 0.05 0.00 0.00 55.36 54.34 1u6p s GLN 25 Cb 0.09 -2.19 -0.07 0.00 1.10 0.00 0.00 33.01 31.94 1u6p s GLN 25 CO -0.02 0.58 1.31 0.00 -0.55 0.00 0.00 175.29 176.61 1u6p n ALA 27 N 3.78 4.67 0.09 0.00 0.00 -1.26 -2.16 120.51 125.62 1u6p n ALA 27 Ca 0.10 -2.06 0.00 0.00 0.00 0.00 0.00 53.44 51.48 1u6p n ALA 27 Cb 0.44 -1.31 0.00 0.00 0.00 0.00 0.00 19.45 18.58 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 -0.62 -1.14 0.42 0.00 4.19 -1.26 -4.85 117.16 113.90 1u6p n TYR 28 Ca 0.42 0.20 0.11 0.00 3.31 0.00 0.00 57.90 61.94 1u6p n TYR 28 Cb 1.33 0.28 -0.07 0.00 0.49 0.00 0.00 39.34 41.36 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 -2.03 -0.18 -3.31 0.00 4.01 -0.92 -5.01 118.16 110.72 1u6p n LYS 30 Ca 0.00 0.33 -0.39 0.00 -0.51 0.00 0.00 58.31 57.74 1u6p n LYS 30 Cb 0.47 -3.95 -0.08 0.00 -0.51 0.00 0.00 35.03 30.96 1u6p n LYS 30 CO 0.00 0.00 0.00 -1.21 -1.11 0.00 0.00 177.40 175.08 1u6p s GLU 31 N -3.24 4.12 -0.09 1.97 2.02 -1.25 -4.72 118.70 117.51 1u6p s GLU 31 Ca 0.00 0.27 -0.30 0.00 0.02 0.00 0.00 54.97 54.96 1u6p s GLU 31 Cb 0.00 -3.60 -0.02 0.00 0.10 0.00 0.00 34.13 30.62 1u6p s GLU 31 CO 0.00 -0.20 1.03 -1.59 0.02 0.00 0.00 175.26 174.52 1u6p s LYS 32 N 1.81 4.42 0.00 1.61 -2.85 -1.26 -1.02 119.74 122.46 1u6p s LYS 32 Ca 0.20 1.43 0.00 0.00 -1.00 0.00 0.00 55.97 56.60 1u6p s LYS 32 Cb -0.15 -3.54 0.00 0.00 -2.06 0.00 0.00 37.83 32.08 1u6p s LYS 32 CO 0.09 -0.31 0.00 0.41 0.10 0.00 0.00 175.35 175.64 1u6p n GLY 33 N 3.11 3.73 3.70 0.59 0.00 -0.59 -4.97 105.19 110.76 1u6p n GLY 33 Ca 0.09 -0.58 -0.27 0.00 0.00 0.00 0.00 46.02 45.26 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 2.47 0.34 1.61 -3.43 -1.25 -4.97 115.29 110.06 1u6p s HIS 34 Ca 0.00 -0.66 0.07 0.00 -0.80 0.00 0.00 55.06 53.67 1u6p s HIS 34 Cb 0.00 -1.86 -0.02 0.00 -1.43 0.00 0.00 32.58 29.27 1u6p s HIS 34 CO 0.00 0.26 0.36 -1.58 -2.00 0.00 0.00 174.74 171.78 1u6p s TRP 35 N -2.67 2.96 0.30 0.38 0.52 -1.26 -2.31 118.94 116.85 1u6p s TRP 35 Ca 0.35 -0.29 -0.01 0.00 0.02 0.00 0.00 56.10 56.18 1u6p s TRP 35 Cb 0.06 -1.89 0.47 0.00 -1.15 0.00 0.00 33.47 30.96 1u6p s TRP 35 CO 0.19 0.09 1.94 0.00 0.02 0.00 0.00 176.95 179.19 1u6p h ALA 36 N 1.11 1.46 0.00 0.98 0.00 -1.91 0.60 119.26 121.50 1u6p h ALA 36 Ca -0.45 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.42 1u6p h ALA 36 Cb 1.26 -0.31 0.00 0.00 0.00 0.00 0.00 17.79 18.74 1u6p h ALA 36 CO 0.56 0.45 0.00 1.63 0.00 0.00 0.00 179.25 181.90 1u6p n LYS 37 N -4.45 0.14 -0.46 0.00 4.01 -1.26 -1.36 118.16 114.79 1u6p n LYS 37 Ca 0.12 0.19 0.06 0.00 -0.51 0.00 0.00 58.31 58.16 1u6p n LYS 37 Cb 0.12 -1.50 0.10 0.00 -0.51 0.00 0.00 35.03 33.23 1u6p n LYS 37 CO 0.00 0.00 0.00 -3.47 -1.11 0.00 0.00 177.40 172.82 1u6p n ASP 38 N -1.34 1.40 -4.73 4.39 2.03 0.18 -5.06 116.55 113.43 1u6p n ASP 38 Ca 0.06 -2.79 -0.42 0.00 0.52 0.00 0.00 54.79 52.16 1u6p n ASP 38 Cb 0.12 -0.37 -0.03 0.00 -0.72 0.00 0.00 41.12 40.12 1u6p n ASP 38 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1u6p n PRO 40 N 3.22 0.75 0.05 0.00 -0.04 -1.26 -2.13 135.00 135.59 1u6p n PRO 40 Ca 0.08 0.00 0.07 0.00 -0.04 0.00 0.00 63.50 63.60 1u6p n PRO 40 Cb 0.44 -1.46 -0.07 0.00 -0.04 0.00 0.00 33.50 32.36 1u6p n PRO 40 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 1u6p n LYS 41 N -0.96 0.63 -1.45 0.54 5.02 -1.26 -4.88 118.16 115.79 1u6p n LYS 41 Ca 0.17 0.07 -0.46 0.00 -2.02 0.00 0.00 58.31 56.07 1u6p n LYS 41 Cb 0.08 -1.74 -0.09 0.00 -0.02 0.00 0.00 35.03 33.26 1u6p n LYS 41 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1u6p n LYS 42 N -2.65 0.57 -1.56 1.97 4.76 -0.91 -4.88 118.16 115.46 1u6p n LYS 42 Ca -0.06 0.10 -0.30 0.00 -2.87 0.00 0.00 58.31 55.18 1u6p n LYS 42 Cb 0.68 -2.21 0.08 0.00 -1.84 0.00 0.00 35.03 31.74 1u6p n LYS 42 CO 0.00 0.00 0.00 -1.25 -1.37 0.00 0.00 177.40 174.78 1u6p s PRO 43 N 7.45 2.22 0.00 1.97 0.04 -1.26 -5.05 135.00 140.37 1u6p s PRO 43 Ca 1.17 0.69 0.00 0.00 0.04 0.00 0.00 61.00 62.90 1u6p s PRO 43 Cb -0.95 -1.93 0.00 0.00 0.04 0.00 0.00 34.50 31.66 1u6p s PRO 43 CO 0.47 -1.54 0.00 -2.13 0.04 0.00 0.00 177.00 173.85 1u6p n ARG 44 N -3.38 0.00 -0.46 4.56 0.63 -1.26 -5.15 116.66 111.59 1u6p n ARG 44 Ca 0.07 0.00 0.06 0.00 -0.92 0.00 0.00 57.85 57.06 1u6p n ARG 44 Cb 0.56 0.00 -0.02 0.00 0.45 0.00 0.00 32.46 33.45 1u6p n ARG 44 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1u6p n GLY 45 N 0.00 -0.74 0.14 5.14 0.00 -1.26 -4.93 105.19 103.54 1u6p n GLY 45 Ca 0.00 -0.51 -0.16 0.00 0.00 0.00 0.00 46.02 45.34 1u6p n GLY 45 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1u6p h PRO 46 N 0.00 0.38 0.00 1.61 0.13 -2.05 -3.49 132.00 128.58 1u6p h PRO 46 Ca 0.01 -0.37 0.00 0.00 -0.87 0.00 0.00 66.00 64.77 1u6p h PRO 46 Cb 0.42 0.10 0.00 0.00 0.13 0.00 0.00 31.00 31.65 1u6p h PRO 46 CO 0.00 1.04 0.00 -2.13 -0.23 0.00 0.00 178.00 176.68 1u6p n ARG 47 N -4.30 0.00 -3.80 0.86 0.63 -1.26 -5.11 116.66 103.69 1u6p n ARG 47 Ca -0.10 0.00 -0.34 0.00 -0.92 0.00 0.00 57.85 56.50 1u6p n ARG 47 Cb 0.61 0.00 -0.11 0.00 0.45 0.00 0.00 32.46 33.41 1u6p n ARG 47 CO 0.00 0.00 0.00 0.20 -2.51 0.00 0.00 177.63 175.32 1u6p s GLY 48 N 0.00 2.59 0.55 5.14 0.00 -1.26 -5.09 107.32 109.26 1u6p s GLY 48 Ca 0.00 -3.39 -0.17 0.00 0.00 0.00 0.00 44.72 41.16 1u6p s GLY 48 CO 0.00 1.08 1.04 2.56 0.00 0.00 0.00 173.10 177.79 1u6p s PRO 49 N -0.41 3.54 -0.32 2.90 0.04 -1.26 -5.00 135.00 134.49 1u6p s PRO 49 Ca 0.19 1.23 0.02 0.00 0.04 0.00 0.00 61.00 62.47 1u6p s PRO 49 Cb -0.19 -2.06 0.31 0.00 0.04 0.00 0.00 34.50 32.59 1u6p s PRO 49 CO -0.04 -0.64 1.35 2.89 0.04 0.00 0.00 177.00 180.60 1u6p n ARG 50 N -1.65 0.12 -1.86 4.56 1.85 -1.26 -5.16 116.66 113.25 1u6p n ARG 50 Ca 0.09 -0.67 -0.32 0.00 -1.00 0.00 0.00 57.85 55.95 1u6p n ARG 50 Cb 0.53 -0.15 0.02 0.00 -1.05 0.00 0.00 32.46 31.81 1u6p n ARG 50 CO 0.00 0.00 0.00 -1.25 -0.01 0.00 0.00 177.63 176.37 1u6p s PRO 51 N 0.05 3.20 -0.30 2.89 0.04 -1.26 -5.06 135.00 134.56 1u6p s PRO 51 Ca 0.22 1.08 -0.14 0.00 0.04 0.00 0.00 61.00 62.20 1u6p s PRO 51 Cb 0.26 -2.02 0.18 0.00 0.04 0.00 0.00 34.50 32.96 1u6p s PRO 51 CO -0.16 -0.90 1.09 -1.14 0.04 0.00 0.00 177.00 175.94 1u6p s GLN 52 N -4.50 0.15 -0.28 4.56 2.00 -1.26 -5.17 119.66 115.17 1u6p s GLN 52 Ca 0.61 0.27 -0.23 0.00 -2.00 0.00 0.00 55.36 54.00 1u6p s GLN 52 Cb -0.15 0.15 0.09 0.00 0.80 0.00 0.00 33.01 33.90 1u6p s GLN 52 CO 0.44 -0.17 0.82 -0.08 -0.50 0.00 0.00 175.29 175.81 1u6p s THR 53 N 2.96 0.00 0.00 -0.34 -1.32 -1.26 -5.12 115.64 110.56 1u6p s THR 53 Ca -0.03 0.00 0.00 0.00 -1.21 0.00 0.00 61.69 60.45 1u6p s THR 53 Cb -0.10 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 69.89 1u6p s THR 53 CO -0.10 0.00 0.00 -1.20 -2.21 0.00 0.00 174.62 171.11 1u6p n SER 54 N 2.86 0.00 -3.62 8.08 7.64 -1.26 -5.18 113.62 122.14 1u6p n SER 54 Ca -0.15 0.00 -0.11 0.00 1.01 0.00 0.00 58.87 59.62 1u6p n SER 54 Cb 0.56 0.00 -0.05 0.00 -1.01 0.00 0.00 64.21 63.71 1u6p n SER 54 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 1u6p s LEU 55 N 0.00 0.31 0.00 -3.43 2.96 -1.26 -5.37 118.68 111.89 1u6p s LEU 55 Ca 0.00 -0.23 0.00 0.00 -0.22 0.00 0.00 54.13 53.68 1u6p s LEU 55 Cb 0.00 1.89 0.00 0.00 0.50 0.00 0.00 46.19 48.58 1u6p s LEU 55 CO 0.00 -0.83 0.00 -0.11 -1.32 0.00 0.00 176.35 174.09