#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2rm4 s ALA 0 N 0.00 3.63 0.25 4.61 0.00 -1.26 -5.10 121.76 123.89 2rm4 s ALA 0 Ca 0.00 -0.89 -0.15 0.00 0.00 0.00 0.00 51.96 50.92 2rm4 s ALA 0 Cb 0.00 -1.58 -0.08 0.00 0.00 0.00 0.00 23.12 21.46 2rm4 s ALA 0 CO 0.00 0.71 0.67 -1.64 0.00 0.00 0.00 175.76 175.51 2rm4 s MET 1 N -1.92 4.03 0.33 0.00 1.00 -1.26 -5.09 119.30 116.39 2rm4 s MET 1 Ca 0.25 0.63 0.08 0.00 0.00 0.00 0.00 55.69 56.65 2rm4 s MET 1 Cb -0.12 -2.67 -0.04 0.00 0.00 0.00 0.00 34.83 32.00 2rm4 s MET 1 CO 0.17 0.30 0.19 0.20 0.00 0.00 0.00 175.02 175.87 2rm4 s GLY 2 N -2.03 1.82 -0.56 -0.03 0.00 -1.26 -5.01 107.32 100.25 2rm4 s GLY 2 Ca 0.47 -1.72 -0.26 0.00 0.00 0.00 0.00 44.72 43.21 2rm4 s GLY 2 CO 0.19 -1.67 2.35 2.56 0.00 0.00 0.00 173.10 176.53 2rm4 s PRO 3 N -3.88 2.07 -0.12 2.90 0.04 -1.26 -4.77 135.00 129.97 2rm4 s PRO 3 Ca 0.38 1.14 0.16 0.00 0.04 0.00 0.00 61.00 62.72 2rm4 s PRO 3 Cb -0.04 -4.61 0.66 0.00 0.04 0.00 0.00 34.50 30.54 2rm4 s PRO 3 CO 0.24 -3.44 1.55 0.25 0.04 0.00 0.00 177.00 175.64 2rm4 n THR 4 N 8.06 1.76 -2.67 1.26 -2.24 -1.26 -4.97 114.28 114.21 2rm4 n THR 4 Ca 0.37 -1.07 -0.39 0.00 -2.27 0.00 0.00 64.05 60.69 2rm4 n THR 4 Cb 0.53 0.01 -0.06 0.00 -2.10 0.00 0.00 70.33 68.71 2rm4 n THR 4 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 2rm4 s ASP 5 N -0.82 7.34 0.00 3.42 1.01 -1.26 -4.78 116.67 121.59 2rm4 s ASP 5 Ca 0.46 1.99 0.20 0.00 0.71 0.00 0.00 52.55 55.91 2rm4 s ASP 5 Cb 0.31 -2.60 1.08 0.00 1.01 0.00 0.00 42.92 42.71 2rm4 s ASP 5 CO 0.21 -0.07 1.62 0.00 0.21 0.00 0.00 175.17 177.14 2rm4 n GLN 6 N 0.91 0.39 0.23 8.23 1.13 -1.26 -3.03 117.38 123.98 2rm4 n GLN 6 Ca 0.00 0.07 0.09 0.00 -1.94 0.00 0.00 57.00 55.22 2rm4 n GLN 6 Cb 0.48 -1.50 0.52 0.00 0.11 0.00 0.00 30.24 29.85 2rm4 n GLN 6 CO 0.00 0.00 0.00 -0.44 -1.44 0.00 0.00 177.06 175.18 2rm4 h ASP 7 N 0.00 0.00 1.10 1.08 3.32 -1.99 -2.78 116.42 117.15 2rm4 h ASP 7 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 2rm4 h ASP 7 Cb 0.13 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.68 2rm4 h ASP 7 CO 0.00 0.24 0.00 0.79 -1.72 0.00 0.00 179.24 178.55 2rm4 n TRP 8 N -3.66 0.68 -1.67 4.55 5.03 -1.17 -4.83 117.44 116.37 2rm4 n TRP 8 Ca -0.01 0.22 -0.46 0.00 3.03 0.00 0.00 57.50 60.29 2rm4 n TRP 8 Cb 0.36 -0.86 -0.04 0.00 -1.03 0.00 0.00 31.31 29.74 2rm4 n TRP 8 CO 0.00 0.00 0.00 -0.89 -0.03 0.00 0.00 177.69 176.77 2rm4 n ILE 9 N -2.08 0.02 -0.72 -0.99 2.08 -1.05 0.17 119.36 116.79 2rm4 n ILE 9 Ca 0.05 -0.00 0.00 0.00 0.56 0.00 0.00 62.75 63.35 2rm4 n ILE 9 Cb 0.34 -1.60 0.00 0.00 -0.75 0.00 0.00 39.64 37.63 2rm4 n ILE 9 CO 0.00 0.00 0.00 0.61 0.56 0.00 0.00 176.55 177.72 2rm4 n GLY 10 N 3.51 0.97 3.86 7.39 0.00 0.30 -4.96 105.19 116.27 2rm4 n GLY 10 Ca 0.17 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.88 2rm4 n GLY 10 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2rm4 s ALA 12 N -2.56 3.60 0.08 0.00 0.00 -1.09 -2.03 121.76 119.76 2rm4 s ALA 12 Ca 0.55 -0.52 0.02 0.00 0.00 0.00 0.00 51.96 52.00 2rm4 s ALA 12 Cb -0.10 -2.98 -0.04 0.00 0.00 0.00 0.00 23.12 20.00 2rm4 s ALA 12 CO 0.34 -0.81 -0.07 0.14 0.00 0.00 0.00 175.76 175.36 2rm4 s VAL 13 N 2.44 0.62 0.01 0.00 -7.23 -1.05 -0.63 120.40 114.56 2rm4 s VAL 13 Ca 0.24 -1.64 0.08 0.00 -1.81 0.00 0.00 61.98 58.85 2rm4 s VAL 13 Cb -0.15 -1.31 -0.02 0.00 0.56 0.00 0.00 36.38 35.45 2rm4 s VAL 13 CO 0.09 -0.71 -0.24 -0.55 -0.31 0.00 0.00 175.10 173.38 2rm4 s SER 14 N -2.54 2.79 -0.16 4.85 0.15 -0.11 -2.49 113.70 116.19 2rm4 s SER 14 Ca 0.04 -0.48 0.01 0.00 0.70 0.00 0.00 55.95 56.22 2rm4 s SER 14 Cb 0.00 -0.28 0.02 0.00 -1.71 0.00 0.00 66.02 64.05 2rm4 s SER 14 CO -0.03 0.26 -0.17 -0.63 1.20 0.00 0.00 173.24 173.86 2rm4 s ILE 15 N -0.65 1.83 -0.42 6.45 -1.09 -0.36 -1.52 121.20 125.44 2rm4 s ILE 15 Ca 0.09 -0.80 -0.18 0.00 -2.23 0.00 0.00 60.65 57.54 2rm4 s ILE 15 Cb -0.09 -1.68 0.02 0.00 -1.58 0.00 0.00 42.46 39.13 2rm4 s ILE 15 CO 0.00 0.50 0.45 0.00 -1.23 0.00 0.00 174.94 174.67 2rm4 s ALA 16 N 1.35 3.42 0.47 9.38 0.00 -0.88 -2.40 121.76 133.11 2rm4 s ALA 16 Ca 0.04 -1.50 0.02 0.00 0.00 0.00 0.00 51.96 50.52 2rm4 s ALA 16 Cb -0.13 -3.07 0.01 0.00 0.00 0.00 0.00 23.12 19.92 2rm4 s ALA 16 CO -0.11 -1.61 0.68 0.00 0.00 0.00 0.00 175.76 174.72 2rm4 n ASP 18 N -2.12 -1.89 -0.16 0.00 8.00 -1.20 -4.27 116.55 114.92 2rm4 n ASP 18 Ca 0.04 -0.17 0.15 0.00 0.71 0.00 0.00 54.79 55.52 2rm4 n ASP 18 Cb 0.58 -1.21 0.50 0.00 -0.02 0.00 0.00 41.12 40.97 2rm4 n ASP 18 CO 0.00 0.00 0.00 -0.33 -0.39 0.00 0.00 177.20 176.48 2rm4 h GLU 19 N -2.62 0.42 0.00 -1.24 5.08 -1.96 0.18 114.58 114.44 2rm4 h GLU 19 Ca -0.61 -0.03 -0.09 0.00 -1.00 0.00 0.00 59.36 57.64 2rm4 h GLU 19 Cb 1.34 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 30.48 2rm4 h GLU 19 CO 0.47 0.28 -0.41 0.28 -1.00 0.00 0.00 179.01 178.63 2rm4 h VAL 20 N 0.43 0.84 0.00 3.13 2.07 -2.00 -3.14 116.25 117.57 2rm4 h VAL 20 Ca 0.36 -1.74 0.00 0.00 0.82 0.00 0.00 66.70 66.14 2rm4 h VAL 20 Cb 0.79 2.09 0.00 0.00 -1.52 0.00 0.00 31.29 32.65 2rm4 h VAL 20 CO -0.11 0.40 -0.77 0.18 0.02 0.00 0.00 177.57 177.29 2rm4 n LEU 21 N -3.40 0.65 0.00 2.57 4.77 0.58 -5.05 117.00 117.12 2rm4 n LEU 21 Ca 0.01 0.11 0.00 0.00 -0.03 0.00 0.00 56.01 56.10 2rm4 n LEU 21 Cb 0.58 -0.16 0.00 0.00 -2.33 0.00 0.00 43.42 41.52 2rm4 n LEU 21 CO 0.38 0.00 0.00 0.61 -1.33 0.00 0.00 177.39 177.05 2rm4 n GLY 22 N 1.37 0.60 3.03 -0.72 0.00 -0.97 -4.83 105.19 103.67 2rm4 n GLY 22 Ca 0.03 -0.80 -0.18 0.00 0.00 0.00 0.00 46.02 45.07 2rm4 n GLY 22 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2rm4 s VAL 23 N 0.00 0.71 0.15 1.61 1.01 -1.26 -1.86 120.40 120.75 2rm4 s VAL 23 Ca 0.00 -0.45 0.05 0.00 0.00 0.00 0.00 61.98 61.58 2rm4 s VAL 23 Cb 0.00 -0.61 -0.04 0.00 0.00 0.00 0.00 36.38 35.73 2rm4 s VAL 23 CO 0.00 0.15 -0.11 0.72 0.00 0.00 0.00 175.10 175.87 2rm4 s PHE 24 N -0.30 1.29 0.02 5.22 -0.12 -1.01 -2.36 117.98 120.71 2rm4 s PHE 24 Ca 0.03 -0.73 0.01 0.00 -0.05 0.00 0.00 56.93 56.19 2rm4 s PHE 24 Cb -0.04 -0.65 -0.01 0.00 -0.63 0.00 0.00 43.02 41.68 2rm4 s PHE 24 CO -0.00 0.10 -0.05 -0.65 -0.05 0.00 0.00 175.22 174.57 2rm4 s GLN 25 N -3.62 0.39 -0.04 1.99 -0.21 0.19 -1.22 119.66 117.13 2rm4 s GLN 25 Ca 0.16 -0.47 -0.31 0.00 0.02 0.00 0.00 55.36 54.76 2rm4 s GLN 25 Cb 0.02 -0.21 0.13 0.00 1.00 0.00 0.00 33.01 33.94 2rm4 s GLN 25 CO 0.01 0.04 1.31 0.20 -2.12 0.00 0.00 175.29 174.74 2rm4 s GLY 26 N -0.94 -0.42 -0.00 3.09 0.00 -1.04 -2.44 107.32 105.57 2rm4 s GLY 26 Ca -0.06 0.79 -0.19 0.00 0.00 0.00 0.00 44.72 45.25 2rm4 s GLY 26 CO -0.00 0.15 0.56 1.08 0.00 0.00 0.00 173.10 174.89 2rm4 s LEU 27 N -2.94 4.43 0.27 0.66 1.43 -1.25 -2.53 118.68 118.75 2rm4 s LEU 27 Ca 0.14 1.12 -0.29 0.00 -1.03 0.00 0.00 54.13 54.07 2rm4 s LEU 27 Cb 0.05 -2.86 -0.10 0.00 0.03 0.00 0.00 46.19 43.31 2rm4 s LEU 27 CO -0.04 0.14 1.33 -0.63 0.23 0.00 0.00 176.35 177.38 2rm4 s ILE 28 N -0.36 2.88 -0.14 -0.59 1.01 -0.86 -2.02 121.20 121.13 2rm4 s ILE 28 Ca 0.29 0.80 0.11 0.00 0.00 0.00 0.00 60.65 61.86 2rm4 s ILE 28 Cb -0.18 -3.51 -0.16 0.00 0.01 0.00 0.00 42.46 38.61 2rm4 s ILE 28 CO 0.16 0.16 0.03 1.17 0.00 0.00 0.00 174.94 176.46 2rm4 n LYS 29 N 1.69 1.60 -3.58 2.79 4.81 -0.21 0.11 118.16 125.37 2rm4 n LYS 29 Ca 0.03 0.01 -0.17 0.00 -0.87 0.00 0.00 58.31 57.31 2rm4 n LYS 29 Cb 0.42 -1.35 -0.07 0.00 0.02 0.00 0.00 35.03 34.05 2rm4 n LYS 29 CO 0.00 0.00 0.00 -1.14 1.17 0.00 0.00 177.40 177.43 2rm4 s GLN 30 N -2.34 0.94 -0.01 1.64 0.74 -1.05 -4.75 119.66 114.84 2rm4 s GLN 30 Ca -0.09 0.28 0.01 0.00 0.05 0.00 0.00 55.36 55.61 2rm4 s GLN 30 Cb 0.04 0.44 0.00 0.00 1.10 0.00 0.00 33.01 34.60 2rm4 s GLN 30 CO 0.55 -0.27 -0.01 0.42 -0.55 0.00 0.00 175.29 175.43 2rm4 s ILE 31 N -0.98 0.15 0.07 -2.34 1.01 -1.26 -1.38 121.20 116.47 2rm4 s ILE 31 Ca -0.10 -0.05 -0.08 0.00 0.00 0.00 0.00 60.65 60.42 2rm4 s ILE 31 Cb -0.02 -0.16 -0.00 0.00 0.01 0.00 0.00 42.46 42.29 2rm4 s ILE 31 CO 0.08 0.06 0.18 -0.94 0.00 0.00 0.00 174.94 174.32 2rm4 s SER 32 N 0.17 0.12 0.61 3.58 1.04 -0.75 -4.90 113.70 113.58 2rm4 s SER 32 Ca -0.01 -0.60 0.31 0.00 0.48 0.00 0.00 55.95 56.12 2rm4 s SER 32 Cb -0.03 0.32 1.71 0.00 0.10 0.00 0.00 66.02 68.11 2rm4 s SER 32 CO -0.00 -0.68 2.06 0.00 0.98 0.00 0.00 173.24 175.60 2rm4 h ALA 33 N 2.96 1.68 0.00 5.32 0.00 -1.97 -1.41 119.26 125.84 2rm4 h ALA 33 Ca -0.34 -0.01 -0.19 0.00 0.00 0.00 0.00 54.91 54.38 2rm4 h ALA 33 Cb 1.19 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.96 2rm4 h ALA 33 CO 0.55 -0.34 -1.63 0.39 0.00 0.00 0.00 179.25 178.22 2rm4 n GLU 34 N -3.51 0.63 -3.56 0.00 1.02 -1.26 -4.85 120.64 109.12 2rm4 n GLU 34 Ca 0.01 0.15 -0.13 0.00 -0.02 0.00 0.00 57.16 57.17 2rm4 n GLU 34 Cb 0.37 -1.74 -0.05 0.00 -0.02 0.00 0.00 31.44 30.00 2rm4 n GLU 34 CO 0.00 0.00 0.00 -1.83 1.18 0.00 0.00 177.13 176.48 2rm4 s GLU 35 N -2.91 1.07 -0.06 3.49 -1.05 -0.53 -3.45 118.70 115.27 2rm4 s GLU 35 Ca -0.05 -0.33 0.03 0.00 -0.15 0.00 0.00 54.97 54.47 2rm4 s GLU 35 Cb 0.09 0.49 -0.03 0.00 -0.44 0.00 0.00 34.13 34.24 2rm4 s GLU 35 CO 0.82 -0.40 -0.14 0.42 0.95 0.00 0.00 175.26 176.91 2rm4 s ILE 36 N -2.82 3.10 -0.07 1.83 -1.09 -0.87 -1.81 121.20 119.47 2rm4 s ILE 36 Ca -0.03 -0.70 0.03 0.00 -2.23 0.00 0.00 60.65 57.72 2rm4 s ILE 36 Cb -0.00 -2.22 0.00 0.00 -1.58 0.00 0.00 42.46 38.66 2rm4 s ILE 36 CO -0.05 0.59 -0.18 -0.89 -1.23 0.00 0.00 174.94 173.18 2rm4 s THR 37 N -0.64 1.57 0.28 2.92 2.01 -0.48 -2.34 115.64 118.96 2rm4 s THR 37 Ca 0.09 -0.75 0.02 0.00 0.31 0.00 0.00 61.69 61.37 2rm4 s THR 37 Cb -0.11 -1.37 -0.05 0.00 0.01 0.00 0.00 72.50 70.98 2rm4 s THR 37 CO 0.01 0.45 0.12 0.27 -0.69 0.00 0.00 174.62 174.78 2rm4 s ILE 38 N 0.38 0.48 0.24 1.82 -4.36 -0.78 -1.04 121.20 117.94 2rm4 s ILE 38 Ca -0.13 -2.00 0.06 0.00 -0.26 0.00 0.00 60.65 58.32 2rm4 s ILE 38 Cb -0.16 -2.58 -0.05 0.00 1.25 0.00 0.00 42.46 40.92 2rm4 s ILE 38 CO 0.05 0.00 -0.07 0.68 0.24 0.00 0.00 174.94 175.84 2rm4 s VAL 39 N -3.67 1.49 -0.85 8.37 -7.23 -0.85 -2.02 120.40 115.64 2rm4 s VAL 39 Ca 0.36 -2.12 -0.03 0.00 -1.81 0.00 0.00 61.98 58.38 2rm4 s VAL 39 Cb 0.07 -2.29 -0.02 0.00 0.56 0.00 0.00 36.38 34.70 2rm4 s VAL 39 CO 0.15 -0.41 0.74 0.54 -0.31 0.00 0.00 175.10 175.82 2rm4 n ARG 40 N -0.47 -1.53 -2.11 4.82 5.12 -1.24 -3.75 116.66 117.50 2rm4 n ARG 40 Ca -0.06 1.20 -0.42 0.00 -1.93 0.00 0.00 57.85 56.63 2rm4 n ARG 40 Cb 0.63 -5.27 -0.03 0.00 -1.16 0.00 0.00 32.46 26.63 2rm4 n ARG 40 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 2rm4 s ALA 41 N -3.12 3.62 -0.12 7.54 0.00 -1.26 -4.66 121.76 123.76 2rm4 s ALA 41 Ca 0.14 0.90 0.00 0.00 0.00 0.00 0.00 51.96 53.01 2rm4 s ALA 41 Cb -0.03 -3.68 -0.02 0.00 0.00 0.00 0.00 23.12 19.40 2rm4 s ALA 41 CO 0.77 -1.19 -0.13 -0.06 0.00 0.00 0.00 175.76 175.15 2rm4 s PHE 42 N 3.29 2.80 0.02 0.00 0.40 -1.02 -2.89 117.98 120.58 2rm4 s PHE 42 Ca 0.68 -0.59 0.02 0.00 -0.60 0.00 0.00 56.93 56.45 2rm4 s PHE 42 Cb -0.32 -1.82 -0.02 0.00 0.51 0.00 0.00 43.02 41.37 2rm4 s PHE 42 CO 0.27 -0.17 -0.08 1.03 0.70 0.00 0.00 175.22 176.97 2rm4 s ARG 43 N 0.23 0.57 -1.56 0.44 0.52 -0.53 -0.64 118.95 117.99 2rm4 s ARG 43 Ca -0.09 -0.54 -0.15 0.00 -0.52 0.00 0.00 55.73 54.44 2rm4 s ARG 43 Cb -0.15 -0.46 0.10 0.00 0.52 0.00 0.00 34.95 34.95 2rm4 s ARG 43 CO 0.05 0.11 0.96 0.09 0.02 0.00 0.00 175.30 176.54 2rm4 n ASN 44 N 2.12 -4.65 -1.61 0.23 5.03 -1.00 -1.24 115.26 114.14 2rm4 n ASN 44 Ca -0.18 -0.81 -0.19 0.00 0.87 0.00 0.00 54.58 54.27 2rm4 n ASN 44 Cb 0.56 -3.74 -0.07 0.00 -1.02 0.00 0.00 39.78 35.51 2rm4 n ASN 44 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 2rm4 n GLY 45 N -1.66 1.38 3.10 7.41 0.00 -1.26 -4.96 105.19 109.20 2rm4 n GLY 45 Ca 0.05 -0.10 -0.10 0.00 0.00 0.00 0.00 46.02 45.87 2rm4 n GLY 45 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2rm4 s VAL 46 N -2.76 0.11 0.37 1.61 1.01 -0.37 -5.15 120.40 115.22 2rm4 s VAL 46 Ca 0.00 -0.87 -0.25 0.00 0.00 0.00 0.00 61.98 60.85 2rm4 s VAL 46 Cb 0.00 -0.60 -0.09 0.00 0.00 0.00 0.00 36.38 35.69 2rm4 s VAL 46 CO 0.00 -0.48 1.08 -2.84 0.00 0.00 0.00 175.10 172.86 2rm4 s PRO 47 N -1.88 4.25 0.46 2.72 0.02 -1.26 -1.45 135.00 137.86 2rm4 s PRO 47 Ca -0.11 1.64 -0.20 0.00 0.02 0.00 0.00 61.00 62.35 2rm4 s PRO 47 Cb -0.05 -2.72 -0.10 0.00 0.02 0.00 0.00 34.50 31.65 2rm4 s PRO 47 CO -0.01 -0.10 0.99 -0.51 -0.33 0.00 0.00 177.00 177.04 2rm4 s LEU 48 N -2.33 3.86 0.40 -5.54 1.43 -1.14 -4.87 118.68 110.48 2rm4 s LEU 48 Ca 0.55 1.76 0.09 0.00 -1.03 0.00 0.00 54.13 55.50 2rm4 s LEU 48 Cb -0.26 -4.54 0.88 0.00 0.03 0.00 0.00 46.19 42.29 2rm4 s LEU 48 CO 0.33 -0.55 1.98 0.03 0.23 0.00 0.00 176.35 178.36 2rm4 h ARG 49 N 1.64 0.57 -4.87 1.70 3.08 -1.96 -3.31 114.38 111.24 2rm4 h ARG 49 Ca -0.49 -0.03 -0.70 0.00 0.07 0.00 0.00 59.98 58.83 2rm4 h ARG 49 Cb 1.20 -0.13 -0.19 0.00 0.08 0.00 0.00 29.97 30.93 2rm4 h ARG 49 CO 0.60 0.38 0.64 0.15 -1.07 0.00 0.00 179.97 180.67 2rm4 s LYS 50 N -5.54 3.50 0.33 0.04 1.02 -1.26 -4.87 119.74 112.97 2rm4 s LYS 50 Ca -0.09 -1.73 0.02 0.00 0.02 0.00 0.00 55.97 54.19 2rm4 s LYS 50 Cb 0.19 -4.72 0.56 0.00 -0.52 0.00 0.00 37.83 33.34 2rm4 s LYS 50 CO 0.76 -1.69 1.91 1.96 -0.92 0.00 0.00 175.35 177.37 2rm4 h GLN 51 N 8.79 0.72 -0.06 1.68 4.20 -1.93 -2.30 115.11 126.22 2rm4 h GLN 51 Ca 0.07 -0.11 0.00 0.00 0.06 0.00 0.00 58.65 58.67 2rm4 h GLN 51 Cb 1.04 -0.13 0.00 0.00 0.30 0.00 0.00 27.48 28.69 2rm4 h GLN 51 CO 1.06 0.60 0.00 0.27 -0.67 0.00 0.00 178.83 180.10 2rm4 n ASN 52 N -4.34 1.01 -4.74 1.46 6.94 -1.26 -3.63 115.26 110.70 2rm4 n ASN 52 Ca 0.04 -1.46 -0.41 0.00 -0.02 0.00 0.00 54.58 52.73 2rm4 n ASN 52 Cb 0.16 -0.03 -0.04 0.00 -2.36 0.00 0.00 39.78 37.51 2rm4 n ASN 52 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 2rm4 s ALA 53 N -1.93 3.38 0.12 -2.53 0.00 -0.86 -4.85 121.76 115.07 2rm4 s ALA 53 Ca 0.36 0.83 -0.15 0.00 0.00 0.00 0.00 51.96 53.00 2rm4 s ALA 53 Cb 0.19 -3.35 -0.07 0.00 0.00 0.00 0.00 23.12 19.88 2rm4 s ALA 53 CO 0.30 -0.22 0.54 -1.83 0.00 0.00 0.00 175.76 174.55 2rm4 s GLU 54 N -0.41 4.02 -0.22 0.00 -1.05 -1.26 -4.04 118.70 115.74 2rm4 s GLU 54 Ca 0.49 0.53 -0.07 0.00 -0.15 0.00 0.00 54.97 55.77 2rm4 s GLU 54 Cb -0.30 -3.02 -0.03 0.00 -0.44 0.00 0.00 34.13 30.34 2rm4 s GLU 54 CO 0.35 0.53 0.07 0.08 0.95 0.00 0.00 175.26 177.24 2rm4 s VAL 55 N -1.35 4.52 -0.22 1.83 1.01 -0.85 -4.98 120.40 120.35 2rm4 s VAL 55 Ca 0.35 -0.11 0.01 0.00 0.00 0.00 0.00 61.98 62.22 2rm4 s VAL 55 Cb -0.16 -3.08 0.05 0.00 0.00 0.00 0.00 36.38 33.19 2rm4 s VAL 55 CO 0.19 0.39 -0.10 -0.69 0.00 0.00 0.00 175.10 174.89 2rm4 s VAL 56 N 1.05 1.75 -0.03 2.92 1.01 -1.26 -1.87 120.40 123.98 2rm4 s VAL 56 Ca 0.04 -1.18 0.04 0.00 0.00 0.00 0.00 61.98 60.87 2rm4 s VAL 56 Cb -0.14 -1.86 -0.00 0.00 0.00 0.00 0.00 36.38 34.37 2rm4 s VAL 56 CO 0.03 0.09 -0.14 -0.76 0.00 0.00 0.00 175.10 174.32 2rm4 s LEU 57 N 1.33 1.91 0.32 3.92 1.43 -0.99 -4.97 118.68 121.62 2rm4 s LEU 57 Ca -0.04 -0.28 -0.28 0.00 -1.03 0.00 0.00 54.13 52.51 2rm4 s LEU 57 Cb -0.17 -0.78 -0.09 0.00 0.03 0.00 0.00 46.19 45.17 2rm4 s LEU 57 CO -0.07 0.13 1.08 -0.54 0.23 0.00 0.00 176.35 177.19 2rm4 s LYS 58 N -0.03 4.49 0.48 1.70 1.02 -1.26 -2.05 119.74 124.08 2rm4 s LYS 58 Ca -0.01 1.72 0.20 0.00 0.02 0.00 0.00 55.97 57.90 2rm4 s LYS 58 Cb -0.09 -2.99 1.21 0.00 -0.52 0.00 0.00 37.83 35.44 2rm4 s LYS 58 CO 0.01 0.10 1.98 0.00 -0.92 0.00 0.00 175.35 176.51 2rm4 h THR 60 N 0.21 0.64 0.00 0.00 1.35 -1.91 -2.00 112.91 111.20 2rm4 h THR 60 Ca 0.28 -0.55 -0.10 0.00 -0.55 0.00 0.00 66.41 65.50 2rm4 h THR 60 Cb 0.82 1.35 -0.02 0.00 -1.73 0.00 0.00 68.15 68.58 2rm4 h THR 60 CO -0.05 0.13 -1.12 0.44 -0.25 0.00 0.00 175.52 174.66 2rm4 h ASP 61 N 0.00 0.00 -3.78 5.36 3.32 -1.32 -3.46 116.42 116.54 2rm4 h ASP 61 Ca -0.00 0.00 -0.48 0.00 0.02 0.00 0.00 57.03 56.56 2rm4 h ASP 61 Cb 0.34 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.86 2rm4 h ASP 61 CO 0.02 0.34 0.30 -0.63 -1.72 0.00 0.00 179.24 177.55 2rm4 s ILE 62 N -3.10 4.24 -0.21 0.35 1.01 -0.75 -3.23 121.20 119.51 2rm4 s ILE 62 Ca -0.01 1.80 0.13 0.00 0.00 0.00 0.00 60.65 62.56 2rm4 s ILE 62 Cb 0.09 -4.07 -0.22 0.00 0.01 0.00 0.00 42.46 38.27 2rm4 s ILE 62 CO 0.79 0.26 -0.02 -1.14 0.00 0.00 0.00 174.94 174.83 2rm4 n ARG 63 N 0.86 0.72 -3.64 2.79 3.00 -0.43 -4.90 116.66 115.07 2rm4 n ARG 63 Ca -0.00 0.04 -0.05 0.00 -0.00 0.00 0.00 57.85 57.83 2rm4 n ARG 63 Cb 0.49 -1.51 -0.07 0.00 0.00 0.00 0.00 32.46 31.38 2rm4 n ARG 63 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.63 178.08 2rm4 s SER 64 N -5.76 -0.80 0.00 6.15 0.15 -1.12 -5.05 113.70 107.27 2rm4 s SER 64 Ca -0.18 1.28 -0.02 0.00 0.70 0.00 0.00 55.95 57.73 2rm4 s SER 64 Cb 0.07 1.33 -0.04 0.00 -1.71 0.00 0.00 66.02 65.67 2rm4 s SER 64 CO 0.74 -0.20 0.16 -0.63 1.20 0.00 0.00 173.24 174.51 2rm4 s ILE 65 N 1.55 5.28 -0.06 6.45 1.01 -1.26 -2.08 121.20 132.08 2rm4 s ILE 65 Ca -0.10 -0.24 -0.01 0.00 0.00 0.00 0.00 60.65 60.30 2rm4 s ILE 65 Cb -0.05 -3.47 0.03 0.00 0.01 0.00 0.00 42.46 38.98 2rm4 s ILE 65 CO -0.18 0.31 0.00 1.51 0.00 0.00 0.00 174.94 176.58 2rm4 s ASP 66 N -1.97 1.35 -0.32 3.58 -4.77 -0.58 -5.00 116.67 108.96 2rm4 s ASP 66 Ca 0.27 -0.07 -0.29 0.00 -3.30 0.00 0.00 52.55 49.17 2rm4 s ASP 66 Cb -0.13 -0.39 0.00 0.00 -1.09 0.00 0.00 42.92 41.32 2rm4 s ASP 66 CO 0.19 -0.17 1.34 -0.76 0.70 0.00 0.00 175.17 176.47 2rm4 s LEU 67 N 1.77 3.82 0.07 2.11 1.02 -1.26 -0.93 118.68 125.27 2rm4 s LEU 67 Ca 0.02 1.15 -0.17 0.00 0.02 0.00 0.00 54.13 55.14 2rm4 s LEU 67 Cb -0.13 -3.54 -0.13 0.00 0.02 0.00 0.00 46.19 42.42 2rm4 s LEU 67 CO -0.04 -1.17 1.35 0.40 0.02 0.00 0.00 176.35 176.91 2rm4 h ILE 68 N 6.08 1.33 -2.74 -0.59 2.04 -1.19 -3.41 117.51 119.03 2rm4 h ILE 68 Ca -0.27 -1.50 -0.58 0.00 1.00 0.00 0.00 64.86 63.51 2rm4 h ILE 68 Cb 1.10 1.83 -0.39 0.00 -0.74 0.00 0.00 36.82 38.62 2rm4 h ILE 68 CO 1.04 0.46 -0.81 -1.61 0.00 0.00 0.00 178.15 177.23 2rm4 s GLU 69 N -4.17 0.68 0.13 2.37 2.02 -0.85 -4.96 118.70 113.92 2rm4 s GLU 69 Ca -0.13 -1.36 0.23 0.00 0.02 0.00 0.00 54.97 53.73 2rm4 s GLU 69 Cb 0.07 -1.56 0.91 0.00 0.10 0.00 0.00 34.13 33.65 2rm4 s GLU 69 CO 0.80 -1.16 1.72 -0.35 0.02 0.00 0.00 175.26 176.30 2rm4 n PRO 70 N 4.14 0.12 0.00 0.39 -0.04 -1.26 -2.66 135.00 135.69 2rm4 n PRO 70 Ca 0.08 0.23 0.00 0.00 -0.04 0.00 0.00 63.50 63.77 2rm4 n PRO 70 Cb 0.37 -1.68 0.00 0.00 -0.04 0.00 0.00 33.50 32.15 2rm4 n PRO 70 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2rm4 n ALA 71 N -1.65 0.00 -3.64 0.55 0.00 -1.26 -4.44 120.51 110.07 2rm4 n ALA 71 Ca 0.04 0.00 -0.20 0.00 0.00 0.00 0.00 53.44 53.28 2rm4 n ALA 71 Cb 0.30 0.00 0.04 0.00 0.00 0.00 0.00 19.45 19.79 2rm4 n ALA 71 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 2rm4 n LYS 72 N -0.49 -5.15 -4.06 0.00 5.02 -1.26 -4.93 118.16 107.30 2rm4 n LYS 72 Ca 0.00 0.67 -0.31 0.00 -2.02 0.00 0.00 58.31 56.65 2rm4 n LYS 72 Cb 0.00 -5.31 -0.06 0.00 -0.02 0.00 0.00 35.03 29.64 2rm4 n LYS 72 CO 0.00 0.00 0.00 -0.65 -0.52 0.00 0.00 177.40 176.23 2rm4 s GLN 73 N -5.83 2.92 0.34 1.97 -0.21 -1.26 -4.94 119.66 112.65 2rm4 s GLN 73 Ca 0.01 -0.65 0.07 0.00 0.02 0.00 0.00 55.36 54.81 2rm4 s GLN 73 Cb -0.00 -2.75 -0.02 0.00 1.00 0.00 0.00 33.01 31.23 2rm4 s GLN 73 CO 0.80 0.58 0.38 0.16 -2.12 0.00 0.00 175.29 175.09 2rm4 s ASP 74 N -2.29 5.60 -0.21 5.90 1.47 -1.26 -5.10 116.67 120.76 2rm4 s ASP 74 Ca 0.28 -0.36 -0.09 0.00 1.18 0.00 0.00 52.55 53.56 2rm4 s ASP 74 Cb -0.12 -1.07 -0.05 0.00 -0.34 0.00 0.00 42.92 41.34 2rm4 s ASP 74 CO 0.21 -0.41 0.12 -0.22 0.68 0.00 0.00 175.17 175.55 2rm4 s LEU 75 N -4.09 4.03 -0.03 2.11 2.96 -1.26 -5.08 118.68 117.32 2rm4 s LEU 75 Ca 0.43 0.12 -0.05 0.00 -0.22 0.00 0.00 54.13 54.42 2rm4 s LEU 75 Cb -0.07 -2.05 0.01 0.00 0.50 0.00 0.00 46.19 44.57 2rm4 s LEU 75 CO 0.29 0.12 0.11 -0.62 -1.32 0.00 0.00 176.35 174.93 2rm4 s ASP 76 N 0.71 -0.06 0.11 3.68 2.15 -1.26 -5.13 116.67 116.86 2rm4 s ASP 76 Ca 0.06 0.08 -0.30 0.00 0.43 0.00 0.00 52.55 52.82 2rm4 s ASP 76 Cb -0.13 0.23 -0.06 0.00 -0.30 0.00 0.00 42.92 42.66 2rm4 s ASP 76 CO 0.01 -0.14 1.16 -0.83 -0.17 0.00 0.00 175.17 175.21 2rm4 s GLY 77 N -0.38 2.60 0.01 2.66 0.00 -1.26 -5.04 107.32 105.92 2rm4 s GLY 77 Ca -0.05 0.84 0.06 0.00 0.00 0.00 0.00 44.72 45.58 2rm4 s GLY 77 CO 0.00 1.88 -0.19 0.30 0.00 0.00 0.00 173.10 175.10 2rm4 s HIS 78 N 0.49 1.65 0.30 1.90 3.76 -1.26 -5.03 115.29 117.11 2rm4 s HIS 78 Ca 0.55 -0.33 -0.02 0.00 -0.15 0.00 0.00 55.06 55.10 2rm4 s HIS 78 Cb -0.30 -1.03 0.44 0.00 1.11 0.00 0.00 32.58 32.81 2rm4 s HIS 78 CO 0.32 0.02 1.97 1.15 -0.85 0.00 0.00 174.74 177.34 2rm4 h THR 79 N 4.56 1.20 -4.21 1.30 2.02 -2.06 -3.43 112.91 112.30 2rm4 h THR 79 Ca -0.39 -0.38 -0.46 0.00 0.77 0.00 0.00 66.41 65.95 2rm4 h THR 79 Cb 1.15 -0.02 0.13 0.00 -1.74 0.00 0.00 68.15 67.67 2rm4 h THR 79 CO 0.46 0.20 0.39 0.00 0.37 0.00 0.00 175.52 176.95 2rm4 s ALA 80 N -5.93 2.54 0.99 6.16 0.00 -1.26 -5.03 121.76 119.23 2rm4 s ALA 80 Ca -0.12 -0.95 -0.11 0.00 0.00 0.00 0.00 51.96 50.79 2rm4 s ALA 80 Cb 0.18 -2.82 0.18 0.00 0.00 0.00 0.00 23.12 20.66 2rm4 s ALA 80 CO 0.79 -1.98 1.08 -2.30 0.00 0.00 0.00 175.76 173.36 2rm4 n PRO 81 N -3.47 -1.00 -1.56 0.00 -0.02 -1.26 -4.92 135.00 122.77 2rm4 n PRO 81 Ca 0.11 -0.23 -0.36 0.00 -2.02 0.00 0.00 63.50 61.00 2rm4 n PRO 81 Cb 0.60 -2.30 0.08 0.00 -0.02 0.00 0.00 33.50 31.87 2rm4 n PRO 81 CO 0.00 0.00 0.00 -2.30 1.98 0.00 0.00 175.50 175.18 2rm4 n PRO 82 N -4.34 0.85 -1.72 0.52 -0.02 -1.26 -4.92 135.00 124.11 2rm4 n PRO 82 Ca 0.09 0.35 -0.39 0.00 -2.02 0.00 0.00 63.50 61.54 2rm4 n PRO 82 Cb 0.53 -2.49 0.04 0.00 -0.02 0.00 0.00 33.50 31.56 2rm4 n PRO 82 CO 0.00 0.00 0.00 -2.30 1.98 0.00 0.00 175.50 175.18 2rm4 n PRO 83 N -2.23 1.60 -2.79 0.52 -0.02 -1.26 -4.28 135.00 126.55 2rm4 n PRO 83 Ca 0.15 0.59 -0.03 0.00 -2.02 0.00 0.00 63.50 62.19 2rm4 n PRO 83 Cb 0.49 -2.51 -0.03 0.00 -0.02 0.00 0.00 33.50 31.43 2rm4 n PRO 83 CO 0.00 0.00 0.00 0.28 1.98 0.00 0.00 175.50 177.76 2rm4 n VAL 84 N -1.07 -9.00 -1.09 -1.45 0.31 -1.26 -4.93 118.33 99.83 2rm4 n VAL 84 Ca 0.11 1.79 0.07 0.00 -0.01 0.00 0.00 64.34 66.30 2rm4 n VAL 84 Cb 0.44 -5.33 0.22 0.00 -0.91 0.00 0.00 33.84 28.27 2rm4 n VAL 84 CO 0.00 0.00 0.00 1.33 -1.32 0.00 0.00 176.83 176.84 2rm4 n VAL 85 N 1.76 2.23 -0.16 2.52 0.24 -1.26 -4.69 118.33 118.97 2rm4 n VAL 85 Ca -0.23 -2.12 0.04 0.00 -2.04 0.00 0.00 64.34 59.99 2rm4 n VAL 85 Cb 0.39 -0.26 0.33 0.00 -1.47 0.00 0.00 33.84 32.83 2rm4 n VAL 85 CO 0.00 0.00 0.00 0.78 -2.14 0.00 0.00 176.83 175.47 2rm4 h ASN 86 N 1.25 0.70 -3.70 -1.34 2.35 -1.96 -3.41 115.58 109.47 2rm4 h ASN 86 Ca 0.03 -0.01 -0.50 0.00 -0.55 0.00 0.00 56.30 55.28 2rm4 h ASN 86 Cb 1.37 -0.16 -0.03 0.00 0.05 0.00 0.00 38.32 39.55 2rm4 h ASN 86 CO 0.19 0.48 0.17 -0.54 -1.65 0.00 0.00 177.43 176.08 2rm4 s LYS 87 N -5.70 4.28 0.48 0.81 1.02 -1.26 -5.02 119.74 114.34 2rm4 s LYS 87 Ca -0.10 0.95 -0.24 0.00 0.02 0.00 0.00 55.97 56.60 2rm4 s LYS 87 Cb 0.18 -2.74 -0.07 0.00 -0.52 0.00 0.00 37.83 34.68 2rm4 s LYS 87 CO 0.77 0.30 1.42 -2.30 -0.92 0.00 0.00 175.35 174.62 2rm4 n PRO 88 N 0.41 2.10 -3.68 -1.68 -0.02 -1.26 -4.99 135.00 125.89 2rm4 n PRO 88 Ca 0.00 0.75 -0.38 0.00 -2.02 0.00 0.00 63.50 61.85 2rm4 n PRO 88 Cb 0.51 -2.62 -0.12 0.00 -0.02 0.00 0.00 33.50 31.25 2rm4 n PRO 88 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 2rm4 s THR 89 N -1.22 4.39 0.64 3.45 -4.23 -1.26 -4.96 115.64 112.45 2rm4 s THR 89 Ca 0.64 -0.58 0.35 0.00 -1.18 0.00 0.00 61.69 60.93 2rm4 s THR 89 Cb -0.44 -3.28 0.38 0.00 1.34 0.00 0.00 72.50 70.50 2rm4 s THR 89 CO 0.55 0.02 2.18 -0.65 -0.54 0.00 0.00 174.62 176.19 2rm4 h PRO 90 N 8.32 0.00 -0.46 3.99 0.11 -1.94 -2.57 132.00 139.46 2rm4 h PRO 90 Ca -0.31 0.00 0.01 0.00 0.11 0.00 0.00 66.00 65.81 2rm4 h PRO 90 Cb 1.13 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.22 2rm4 h PRO 90 CO 0.62 0.00 0.29 0.28 -0.21 0.00 0.00 178.00 178.98 2rm4 h VAL 91 N 0.00 1.09 -0.43 3.15 2.07 -2.00 -1.51 116.25 118.63 2rm4 h VAL 91 Ca 0.02 -0.20 -0.02 0.00 0.82 0.00 0.00 66.70 67.32 2rm4 h VAL 91 Cb 0.29 0.44 -0.02 0.00 -1.52 0.00 0.00 31.29 30.48 2rm4 h VAL 91 CO -0.00 0.11 0.19 0.11 0.02 0.00 0.00 177.57 178.00 2rm4 h LYS 92 N 0.60 0.59 -5.94 1.57 1.57 -1.89 -3.41 116.57 109.66 2rm4 h LYS 92 Ca 0.18 -0.07 -0.59 0.00 -1.87 0.00 0.00 60.65 58.30 2rm4 h LYS 92 Cb -0.03 -0.12 -0.07 0.00 0.08 0.00 0.00 32.23 32.09 2rm4 h LYS 92 CO -0.06 0.48 0.64 -0.51 -0.57 0.00 0.00 179.45 179.43 2rm4 s LEU 93 N -9.36 4.09 0.70 2.94 2.01 -0.57 -5.02 118.68 113.48 2rm4 s LEU 93 Ca -0.08 1.22 -0.16 0.00 0.01 0.00 0.00 54.13 55.12 2rm4 s LEU 93 Cb 0.17 -3.37 0.02 0.00 0.01 0.00 0.00 46.19 43.02 2rm4 s LEU 93 CO 0.75 -0.59 1.24 -2.16 1.01 0.00 0.00 176.35 176.60 2rm4 s PRO 94 N 3.01 2.25 -0.16 1.29 0.04 -1.26 -4.92 135.00 135.25 2rm4 s PRO 94 Ca 0.40 1.87 -0.05 0.00 0.04 0.00 0.00 61.00 63.26 2rm4 s PRO 94 Cb -0.15 -1.83 -0.03 0.00 0.04 0.00 0.00 34.50 32.52 2rm4 s PRO 94 CO 0.07 -1.78 -0.01 -1.58 0.04 0.00 0.00 177.00 173.74 2rm4 s HIS 95 N -1.78 3.09 0.39 0.56 2.46 -1.26 -4.99 115.29 113.76 2rm4 s HIS 95 Ca 0.77 -0.19 0.06 0.00 0.47 0.00 0.00 55.06 56.17 2rm4 s HIS 95 Cb -0.32 -1.99 0.78 0.00 -0.13 0.00 0.00 32.58 30.92 2rm4 s HIS 95 CO 0.43 0.03 2.03 0.27 -2.47 0.00 0.00 174.74 175.03 2rm4 h PHE 96 N 6.67 0.59 -5.58 3.88 -0.00 -2.03 -3.48 116.94 117.00 2rm4 h PHE 96 Ca -0.33 0.01 0.00 0.00 -0.00 0.00 0.00 57.97 57.65 2rm4 h PHE 96 Cb 1.18 -0.20 -0.04 0.00 -0.00 0.00 0.00 35.95 36.90 2rm4 h PHE 96 CO 0.54 0.39 -0.98 0.45 -0.00 0.00 0.00 178.31 178.71 2rm4 n SER 97 N -4.45 -5.60 -0.25 -0.68 2.88 -1.26 -4.83 113.62 99.44 2rm4 n SER 97 Ca 0.04 1.09 0.05 0.00 -1.33 0.00 0.00 58.87 58.72 2rm4 n SER 97 Cb 0.07 -3.77 0.28 0.00 -0.75 0.00 0.00 64.21 60.05 2rm4 n SER 97 CO 0.00 0.00 0.00 -1.13 -1.23 0.00 0.00 175.04 172.68 2rm4 h ASN 98 N 3.84 0.81 -3.68 -3.46 -1.24 -2.07 -3.40 115.58 106.39 2rm4 h ASN 98 Ca -0.15 0.00 -0.68 0.00 0.71 0.00 0.00 56.30 56.18 2rm4 h ASN 98 Cb 0.58 -0.17 -0.28 0.00 0.73 0.00 0.00 38.32 39.17 2rm4 h ASN 98 CO 0.04 0.53 -0.82 -0.63 -1.29 0.00 0.00 177.43 175.25 2rm4 s ILE 99 N -5.81 2.60 -0.19 2.57 1.01 -1.26 -5.11 121.20 115.00 2rm4 s ILE 99 Ca -0.11 -0.85 -0.09 0.00 0.00 0.00 0.00 60.65 59.60 2rm4 s ILE 99 Cb 0.19 -2.02 -0.05 0.00 0.01 0.00 0.00 42.46 40.59 2rm4 s ILE 99 CO 0.79 0.56 0.12 -0.22 0.00 0.00 0.00 174.94 176.18 2rm4 s LEU 100 N -0.03 4.15 0.00 2.97 2.96 -1.26 -5.19 118.68 122.29 2rm4 s LEU 100 Ca -0.05 0.21 0.00 0.00 -0.22 0.00 0.00 54.13 54.07 2rm4 s LEU 100 Cb -0.15 -2.07 0.00 0.00 0.50 0.00 0.00 46.19 44.48 2rm4 s LEU 100 CO 0.05 0.19 0.00 0.61 -1.32 0.00 0.00 176.35 175.87