#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 3.04 0.07 4.61 0.00 -1.26 -4.93 121.76 123.28 2rm4 s ALA 0 Ca 0.00 1.27 -0.04 0.00 0.00 0.00 0.00 51.96 53.19 2rm4 s ALA 0 Cb 0.00 -3.52 -0.28 0.00 0.00 0.00 0.00 23.12 19.32 2rm4 s ALA 0 CO 0.00 -1.08 1.10 0.52 0.00 0.00 0.00 175.76 176.30 2rm4 h MET 1 N 2.03 0.26 -2.75 0.00 0.00 -2.08 -3.39 114.93 108.99 2rm4 h MET 1 Ca -0.50 -0.45 -0.61 0.00 0.00 0.00 0.00 59.70 58.14 2rm4 h MET 1 Cb 1.27 0.17 -0.41 0.00 0.00 0.00 0.00 31.60 32.63 2rm4 h MET 1 CO 0.60 1.20 -0.71 0.41 0.00 0.00 0.00 176.91 178.41 2rm4 n GLY 2 N 1.55 3.53 3.57 8.32 0.00 -1.26 -5.02 105.19 115.88 2rm4 n GLY 2 Ca -0.09 -2.21 -0.15 0.00 0.00 0.00 0.00 46.02 43.56 2rm4 n GLY 2 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 2rm4 s PRO 3 N -1.14 1.49 0.00 1.61 0.02 -1.26 -4.68 135.00 131.03 2rm4 s PRO 3 Ca 0.29 0.04 0.17 0.00 0.02 0.00 0.00 61.00 61.52 2rm4 s PRO 3 Cb 0.01 -4.89 0.49 0.00 0.02 0.00 0.00 34.50 30.13 2rm4 s PRO 3 CO -0.16 -4.82 1.41 0.25 -0.33 0.00 0.00 177.00 173.35 2rm4 n THR 4 N 8.83 0.72 -2.69 0.99 -2.24 -1.26 -4.87 114.28 113.76 2rm4 n THR 4 Ca 0.44 -0.73 -0.37 0.00 -2.27 0.00 0.00 64.05 61.13 2rm4 n THR 4 Cb 0.45 0.39 -0.06 0.00 -2.10 0.00 0.00 70.33 69.01 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 -1.03 7.11 0.00 3.42 1.01 -1.26 -4.72 116.67 121.20 2rm4 s ASP 5 Ca 0.37 1.92 0.21 0.00 0.71 0.00 0.00 52.55 55.75 2rm4 s ASP 5 Cb 0.19 -2.58 1.10 0.00 1.01 0.00 0.00 42.92 42.64 2rm4 s ASP 5 CO 0.25 -0.24 1.64 0.00 0.21 0.00 0.00 175.17 177.04 2rm4 n GLN 6 N 0.29 0.40 0.21 8.23 6.02 -1.26 -3.18 117.38 128.09 2rm4 n GLN 6 Ca 0.03 0.07 0.07 0.00 -0.01 0.00 0.00 57.00 57.15 2rm4 n GLN 6 Cb 0.50 -1.50 0.48 0.00 1.02 0.00 0.00 30.24 30.74 2rm4 n GLN 6 CO 0.00 0.00 0.00 0.22 -1.01 0.00 0.00 177.06 176.27 2rm4 h ASP 7 N 0.00 0.00 1.18 1.08 3.58 -1.99 -2.70 116.42 117.57 2rm4 h ASP 7 Ca 0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 2rm4 h ASP 7 Cb 0.13 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.18 2rm4 h ASP 7 CO 0.00 0.28 0.00 0.79 -2.88 0.00 0.00 179.24 177.43 2rm4 n TRP 8 N -3.87 0.74 -1.68 0.28 5.03 -1.19 -4.87 117.44 111.88 2rm4 n TRP 8 Ca -0.02 0.24 -0.45 0.00 3.03 0.00 0.00 57.50 60.31 2rm4 n TRP 8 Cb 0.36 -0.89 -0.03 0.00 -1.03 0.00 0.00 31.31 29.72 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 -2.13 0.55 -0.71 -0.99 2.08 -1.02 -0.51 119.36 116.63 2rm4 n ILE 9 Ca 0.05 -0.14 0.00 0.00 0.56 0.00 0.00 62.75 63.22 2rm4 n ILE 9 Cb 0.35 -1.61 0.00 0.00 -0.75 0.00 0.00 39.64 37.64 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 2.74 0.99 3.87 7.39 0.00 0.30 -4.94 105.19 115.53 2rm4 n GLY 10 Ca 0.13 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.85 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 -2.53 3.60 0.11 0.00 0.00 -0.95 -1.89 121.76 120.10 2rm4 s ALA 12 Ca 0.54 -0.46 0.01 0.00 0.00 0.00 0.00 51.96 52.05 2rm4 s ALA 12 Cb -0.10 -3.06 -0.04 0.00 0.00 0.00 0.00 23.12 19.92 2rm4 s ALA 12 CO 0.33 -0.86 -0.04 0.14 0.00 0.00 0.00 175.76 175.33 2rm4 s VAL 13 N 2.54 0.60 -0.01 0.00 -7.23 -1.03 -0.70 120.40 114.58 2rm4 s VAL 13 Ca 0.26 -1.93 0.04 0.00 -1.81 0.00 0.00 61.98 58.55 2rm4 s VAL 13 Cb -0.15 -1.76 -0.01 0.00 0.56 0.00 0.00 36.38 35.01 2rm4 s VAL 13 CO 0.09 -0.79 -0.14 -0.55 -0.31 0.00 0.00 175.10 173.39 2rm4 s SER 14 N -3.05 1.68 -0.18 4.85 0.15 -0.54 -2.53 113.70 114.08 2rm4 s SER 14 Ca 0.14 -0.28 0.00 0.00 0.70 0.00 0.00 55.95 56.52 2rm4 s SER 14 Cb 0.06 -0.18 0.01 0.00 -1.71 0.00 0.00 66.02 64.20 2rm4 s SER 14 CO -0.03 0.16 -0.17 -0.63 1.20 0.00 0.00 173.24 173.77 2rm4 s ILE 15 N -0.38 2.36 -0.41 6.45 -1.09 -0.42 -1.80 121.20 125.91 2rm4 s ILE 15 Ca 0.05 -0.84 -0.16 0.00 -2.23 0.00 0.00 60.65 57.46 2rm4 s ILE 15 Cb -0.06 -2.01 0.02 0.00 -1.58 0.00 0.00 42.46 38.84 2rm4 s ILE 15 CO -0.00 0.52 0.38 0.00 -1.23 0.00 0.00 174.94 174.60 2rm4 s ALA 16 N 1.24 3.45 0.43 9.38 0.00 -0.87 -2.54 121.76 132.86 2rm4 s ALA 16 Ca 0.03 -1.58 0.04 0.00 0.00 0.00 0.00 51.96 50.45 2rm4 s ALA 16 Cb -0.14 -2.98 0.01 0.00 0.00 0.00 0.00 23.12 20.01 2rm4 s ALA 16 CO -0.09 -1.52 0.62 0.00 0.00 0.00 0.00 175.76 174.77 2rm4 n ASP 18 N -1.97 -2.02 -0.15 0.00 8.00 -1.24 -4.26 116.55 114.92 2rm4 n ASP 18 Ca 0.03 -0.22 0.15 0.00 0.71 0.00 0.00 54.79 55.46 2rm4 n ASP 18 Cb 0.58 -1.20 0.50 0.00 -0.02 0.00 0.00 41.12 40.98 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 -2.71 0.41 0.00 -1.24 5.08 -1.97 0.14 114.58 114.29 2rm4 h GLU 19 Ca -0.63 -0.02 -0.08 0.00 -1.00 0.00 0.00 59.36 57.62 2rm4 h GLU 19 Cb 1.34 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 30.49 2rm4 h GLU 19 CO 0.48 0.27 -0.40 0.28 -1.00 0.00 0.00 179.01 178.65 2rm4 h VAL 20 N 0.42 0.83 0.00 3.13 2.07 -2.00 -3.09 116.25 117.61 2rm4 h VAL 20 Ca 0.35 -1.71 0.00 0.00 0.82 0.00 0.00 66.70 66.17 2rm4 h VAL 20 Cb 0.78 2.08 0.00 0.00 -1.52 0.00 0.00 31.29 32.63 2rm4 h VAL 20 CO -0.11 0.39 -0.85 0.18 0.02 0.00 0.00 177.57 177.20 2rm4 n LEU 21 N -3.40 0.68 0.00 2.57 4.77 0.44 -5.06 117.00 117.00 2rm4 n LEU 21 Ca 0.01 0.16 0.00 0.00 -0.03 0.00 0.00 56.01 56.14 2rm4 n LEU 21 Cb 0.57 -0.13 0.00 0.00 -2.33 0.00 0.00 43.42 41.53 2rm4 n LEU 21 CO 0.37 -0.04 0.00 0.61 -1.33 0.00 0.00 177.39 177.00 2rm4 n GLY 22 N 1.32 0.54 3.02 -0.72 0.00 -0.94 -4.84 105.19 103.57 2rm4 n GLY 22 Ca 0.02 -0.83 -0.18 0.00 0.00 0.00 0.00 46.02 45.03 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 0.68 0.12 1.61 1.01 -1.26 -2.04 120.40 120.52 2rm4 s VAL 23 Ca 0.00 -0.37 0.05 0.00 0.00 0.00 0.00 61.98 61.66 2rm4 s VAL 23 Cb 0.00 -0.57 -0.04 0.00 0.00 0.00 0.00 36.38 35.77 2rm4 s VAL 23 CO 0.00 0.19 -0.12 0.72 0.00 0.00 0.00 175.10 175.90 2rm4 s PHE 24 N -0.19 1.26 0.03 5.22 -0.12 -1.05 -2.53 117.98 120.59 2rm4 s PHE 24 Ca 0.03 -0.64 0.01 0.00 -0.05 0.00 0.00 56.93 56.29 2rm4 s PHE 24 Cb -0.03 -0.66 -0.02 0.00 -0.63 0.00 0.00 43.02 41.68 2rm4 s PHE 24 CO -0.00 0.09 -0.06 -0.65 -0.05 0.00 0.00 175.22 174.55 2rm4 s GLN 25 N -3.01 0.42 -0.04 1.99 -0.21 0.13 -1.30 119.66 117.65 2rm4 s GLN 25 Ca 0.10 -0.60 -0.31 0.00 0.02 0.00 0.00 55.36 54.58 2rm4 s GLN 25 Cb -0.02 -0.19 0.13 0.00 1.00 0.00 0.00 33.01 33.93 2rm4 s GLN 25 CO 0.01 0.03 1.31 0.20 -2.12 0.00 0.00 175.29 174.73 2rm4 s GLY 26 N -1.26 -0.43 -0.02 3.09 0.00 -1.05 -1.94 107.32 105.72 2rm4 s GLY 26 Ca -0.09 0.78 -0.20 0.00 0.00 0.00 0.00 44.72 45.21 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 -2.95 4.41 0.28 0.66 1.43 -1.24 -2.47 118.68 118.80 2rm4 s LEU 27 Ca 0.14 1.10 -0.29 0.00 -1.03 0.00 0.00 54.13 54.04 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 0.12 1.36 -0.63 0.23 0.00 0.00 176.35 177.38 2rm4 s ILE 28 N -0.20 2.79 -0.13 -0.59 1.01 -0.79 -1.61 121.20 121.68 2rm4 s ILE 28 Ca 0.30 0.71 0.12 0.00 0.00 0.00 0.00 60.65 61.78 2rm4 s ILE 28 Cb -0.18 -3.46 -0.17 0.00 0.01 0.00 0.00 42.46 38.67 2rm4 s ILE 28 CO 0.16 0.14 0.05 1.17 0.00 0.00 0.00 174.94 176.46 2rm4 n LYS 29 N 1.71 1.77 -3.56 2.79 4.81 -0.09 0.11 118.16 125.70 2rm4 n LYS 29 Ca 0.04 -0.01 -0.17 0.00 -0.87 0.00 0.00 58.31 57.30 2rm4 n LYS 29 Cb 0.41 -1.34 -0.06 0.00 0.02 0.00 0.00 35.03 34.06 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 0.99 -0.01 1.64 0.74 -1.07 -4.79 119.66 114.82 2rm4 s GLN 30 Ca -0.07 0.26 0.00 0.00 0.05 0.00 0.00 55.36 55.61 2rm4 s GLN 30 Cb 0.04 0.46 0.01 0.00 1.10 0.00 0.00 33.01 34.63 2rm4 s GLN 30 CO 0.55 -0.29 -0.01 0.42 -0.55 0.00 0.00 175.29 175.41 2rm4 s ILE 31 N -1.08 0.12 0.07 -2.34 1.01 -1.26 -1.52 121.20 116.20 2rm4 s ILE 31 Ca -0.10 0.00 -0.09 0.00 0.00 0.00 0.00 60.65 60.46 2rm4 s ILE 31 Cb -0.01 -0.16 -0.00 0.00 0.01 0.00 0.00 42.46 42.30 2rm4 s ILE 31 CO 0.09 0.07 0.19 -0.94 0.00 0.00 0.00 174.94 174.34 2rm4 s SER 32 N 0.37 0.10 0.62 3.58 1.04 -0.78 -4.87 113.70 113.76 2rm4 s SER 32 Ca -0.03 -0.56 0.31 0.00 0.48 0.00 0.00 55.95 56.14 2rm4 s SER 32 Cb -0.06 0.32 1.73 0.00 0.10 0.00 0.00 66.02 68.12 2rm4 s SER 32 CO -0.01 -0.67 2.07 0.00 0.98 0.00 0.00 173.24 175.61 2rm4 h ALA 33 N 3.00 1.64 0.00 5.32 0.00 -1.95 -1.40 119.26 125.87 2rm4 h ALA 33 Ca -0.33 -0.01 -0.19 0.00 0.00 0.00 0.00 54.91 54.39 2rm4 h ALA 33 Cb 1.20 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.96 2rm4 h ALA 33 CO 0.54 -0.32 -1.59 0.39 0.00 0.00 0.00 179.25 178.27 2rm4 n GLU 34 N -3.48 0.63 -3.56 0.00 1.02 -1.26 -4.83 120.64 109.15 2rm4 n GLU 34 Ca 0.01 0.17 -0.13 0.00 -0.02 0.00 0.00 57.16 57.19 2rm4 n GLU 34 Cb 0.35 -1.75 -0.05 0.00 -0.02 0.00 0.00 31.44 29.97 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 -2.90 1.06 -0.05 3.49 -1.05 -0.53 -3.15 118.70 115.58 2rm4 s GLU 35 Ca -0.04 -0.30 0.04 0.00 -0.15 0.00 0.00 54.97 54.52 2rm4 s GLU 35 Cb 0.09 0.48 -0.02 0.00 -0.44 0.00 0.00 34.13 34.24 2rm4 s GLU 35 CO 0.82 -0.40 -0.16 0.42 0.95 0.00 0.00 175.26 176.90 2rm4 s ILE 36 N -2.70 2.94 -0.07 1.83 -1.09 -0.96 -1.87 121.20 119.28 2rm4 s ILE 36 Ca -0.04 -0.77 0.03 0.00 -2.23 0.00 0.00 60.65 57.64 2rm4 s ILE 36 Cb -0.00 -2.14 0.01 0.00 -1.58 0.00 0.00 42.46 38.74 2rm4 s ILE 36 CO -0.04 0.59 -0.16 -0.89 -1.23 0.00 0.00 174.94 173.21 2rm4 s THR 37 N -0.66 1.41 0.27 2.92 2.01 -0.58 -2.47 115.64 118.55 2rm4 s THR 37 Ca 0.10 -0.64 0.02 0.00 0.31 0.00 0.00 61.69 61.47 2rm4 s THR 37 Cb -0.11 -1.26 -0.05 0.00 0.01 0.00 0.00 72.50 71.10 2rm4 s THR 37 CO 0.01 0.42 0.11 0.27 -0.69 0.00 0.00 174.62 174.73 2rm4 s ILE 38 N 0.55 0.51 0.29 1.82 -4.36 -0.75 -0.91 121.20 118.34 2rm4 s ILE 38 Ca -0.15 -2.00 0.09 0.00 -0.26 0.00 0.00 60.65 58.32 2rm4 s ILE 38 Cb -0.16 -2.61 -0.06 0.00 1.25 0.00 0.00 42.46 40.88 2rm4 s ILE 38 CO 0.05 0.00 -0.10 0.68 0.24 0.00 0.00 174.94 175.81 2rm4 s VAL 39 N -3.72 1.97 -0.84 8.37 -7.23 -0.64 -1.39 120.40 116.93 2rm4 s VAL 39 Ca 0.37 -2.21 -0.03 0.00 -1.81 0.00 0.00 61.98 58.31 2rm4 s VAL 39 Cb 0.07 -2.44 -0.02 0.00 0.56 0.00 0.00 36.38 34.56 2rm4 s VAL 39 CO 0.14 -0.32 0.75 0.54 -0.31 0.00 0.00 175.10 175.90 2rm4 n ARG 40 N -0.63 -1.55 -2.06 4.82 5.12 -1.05 -3.60 116.66 117.70 2rm4 n ARG 40 Ca -0.06 1.24 -0.42 0.00 -1.93 0.00 0.00 57.85 56.68 2rm4 n ARG 40 Cb 0.62 -5.44 -0.03 0.00 -1.16 0.00 0.00 32.46 26.46 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 3.64 -0.08 7.54 0.00 -1.26 -4.64 121.76 123.84 2rm4 s ALA 41 Ca 0.14 1.07 0.02 0.00 0.00 0.00 0.00 51.96 53.19 2rm4 s ALA 41 Cb -0.02 -3.64 -0.02 0.00 0.00 0.00 0.00 23.12 19.43 2rm4 s ALA 41 CO 0.76 -0.99 -0.14 -0.06 0.00 0.00 0.00 175.76 175.34 2rm4 s PHE 42 N 2.42 2.75 0.00 0.00 0.40 -0.82 -2.61 117.98 120.12 2rm4 s PHE 42 Ca 0.69 -0.35 0.02 0.00 -0.60 0.00 0.00 56.93 56.70 2rm4 s PHE 42 Cb -0.36 -1.72 -0.01 0.00 0.51 0.00 0.00 43.02 41.44 2rm4 s PHE 42 CO 0.30 0.03 -0.07 0.50 0.70 0.00 0.00 175.22 176.68 2rm4 s ARG 43 N -0.30 0.55 -1.53 0.44 3.52 -0.51 -0.69 118.95 120.43 2rm4 s ARG 43 Ca 0.02 -0.33 -0.13 0.00 -0.13 0.00 0.00 55.73 55.16 2rm4 s ARG 43 Cb -0.13 -0.51 0.08 0.00 -1.56 0.00 0.00 34.95 32.84 2rm4 s ARG 43 CO 0.03 0.13 0.94 0.09 -0.81 0.00 0.00 175.30 175.68 2rm4 n ASN 44 N 2.67 -4.35 -1.60 -2.12 5.03 -1.05 -1.24 115.26 112.59 2rm4 n ASN 44 Ca -0.15 -0.81 -0.19 0.00 0.87 0.00 0.00 54.58 54.31 2rm4 n ASN 44 Cb 0.57 -3.78 -0.07 0.00 -1.02 0.00 0.00 39.78 35.48 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 -1.67 1.36 3.05 7.41 0.00 -1.26 -4.96 105.19 109.12 2rm4 n GLY 45 Ca 0.01 -0.10 -0.10 0.00 0.00 0.00 0.00 46.02 45.83 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 -2.75 0.12 0.23 1.61 1.01 -0.38 -5.14 120.40 115.10 2rm4 s VAL 46 Ca 0.00 -0.95 -0.30 0.00 0.00 0.00 0.00 61.98 60.73 2rm4 s VAL 46 Cb 0.00 -0.53 -0.09 0.00 0.00 0.00 0.00 36.38 35.76 2rm4 s VAL 46 CO 0.00 -0.52 1.19 -2.84 0.00 0.00 0.00 175.10 172.92 2rm4 s PRO 47 N -1.86 4.51 0.38 2.72 0.02 -1.26 -1.42 135.00 138.10 2rm4 s PRO 47 Ca -0.12 1.90 -0.24 0.00 0.02 0.00 0.00 61.00 62.57 2rm4 s PRO 47 Cb -0.06 -3.21 -0.10 0.00 0.02 0.00 0.00 34.50 31.16 2rm4 s PRO 47 CO -0.02 -0.02 0.98 -0.51 -0.33 0.00 0.00 177.00 177.11 2rm4 s LEU 48 N -0.74 4.15 0.42 -5.54 1.43 -1.07 -4.86 118.68 112.47 2rm4 s LEU 48 Ca 0.50 1.87 0.10 0.00 -1.03 0.00 0.00 54.13 55.57 2rm4 s LEU 48 Cb -0.33 -4.24 0.93 0.00 0.03 0.00 0.00 46.19 42.58 2rm4 s LEU 48 CO 0.40 -0.32 2.03 0.03 0.23 0.00 0.00 176.35 178.72 2rm4 h ARG 49 N 2.54 0.47 -3.32 1.70 3.08 -1.95 -3.18 114.38 113.73 2rm4 h ARG 49 Ca -0.48 -0.03 -0.77 0.00 0.07 0.00 0.00 59.98 58.77 2rm4 h ARG 49 Cb 1.20 -0.11 -0.18 0.00 0.08 0.00 0.00 29.97 30.96 2rm4 h ARG 49 CO 0.63 0.31 1.77 1.63 -1.07 0.00 0.00 179.97 183.24 2rm4 n LYS 50 N -4.48 3.87 -0.06 0.04 5.02 -1.26 -4.75 118.16 116.54 2rm4 n LYS 50 Ca 0.06 -3.76 0.02 0.00 -2.02 0.00 0.00 58.31 52.61 2rm4 n LYS 50 Cb 0.18 -2.82 0.35 0.00 -0.02 0.00 0.00 35.03 32.72 2rm4 n LYS 50 CO 0.00 0.00 0.00 1.96 -0.52 0.00 0.00 177.40 178.84 2rm4 h GLN 51 N 5.61 0.67 0.00 1.97 4.20 -1.86 -1.71 115.11 123.98 2rm4 h GLN 51 Ca 0.37 -0.06 -0.05 0.00 0.06 0.00 0.00 58.65 58.97 2rm4 h GLN 51 Cb 0.61 -0.14 -0.01 0.00 0.30 0.00 0.00 27.48 28.24 2rm4 h GLN 51 CO 1.56 0.48 -0.22 -0.91 -0.67 0.00 0.00 178.83 179.07 2rm4 h ASN 52 N 0.68 0.00 -3.78 1.46 -0.26 -1.92 -2.80 115.58 108.96 2rm4 h ASN 52 Ca 0.18 0.00 -0.50 0.00 -0.56 0.00 0.00 56.30 55.41 2rm4 h ASN 52 Cb -0.01 0.00 0.01 0.00 -1.06 0.00 0.00 38.32 37.27 2rm4 h ASN 52 CO -0.03 0.22 0.47 0.00 -1.06 0.00 0.00 177.43 177.03 2rm4 s ALA 53 N -3.63 3.40 0.26 -0.83 0.00 -0.64 -4.75 121.76 115.57 2rm4 s ALA 53 Ca 0.01 0.88 -0.12 0.00 0.00 0.00 0.00 51.96 52.72 2rm4 s ALA 53 Cb 0.10 -3.32 -0.08 0.00 0.00 0.00 0.00 23.12 19.82 2rm4 s ALA 53 CO 0.64 -0.15 0.62 -1.83 0.00 0.00 0.00 175.76 175.04 2rm4 s GLU 54 N -1.33 3.91 -0.25 0.00 -1.05 -1.26 -4.07 118.70 114.65 2rm4 s GLU 54 Ca 0.45 0.46 -0.10 0.00 -0.15 0.00 0.00 54.97 55.62 2rm4 s GLU 54 Cb -0.31 -2.60 -0.05 0.00 -0.44 0.00 0.00 34.13 30.73 2rm4 s GLU 54 CO 0.40 0.28 0.16 0.08 0.95 0.00 0.00 175.26 177.12 2rm4 s VAL 55 N -1.84 5.24 -0.23 1.83 1.01 -0.49 -4.96 120.40 120.97 2rm4 s VAL 55 Ca 0.49 0.14 0.01 0.00 0.00 0.00 0.00 61.98 62.63 2rm4 s VAL 55 Cb -0.11 -3.46 0.05 0.00 0.00 0.00 0.00 36.38 32.86 2rm4 s VAL 55 CO 0.20 0.32 -0.09 -0.69 0.00 0.00 0.00 175.10 174.84 2rm4 s VAL 56 N 1.28 1.78 -0.02 2.92 1.01 -1.26 -1.82 120.40 124.29 2rm4 s VAL 56 Ca 0.07 -1.29 0.04 0.00 0.00 0.00 0.00 61.98 60.80 2rm4 s VAL 56 Cb -0.14 -1.93 -0.01 0.00 0.00 0.00 0.00 36.38 34.30 2rm4 s VAL 56 CO 0.06 0.01 -0.14 -0.76 0.00 0.00 0.00 175.10 174.28 2rm4 s LEU 57 N 1.30 1.94 0.34 3.92 1.43 -1.03 -4.97 118.68 121.61 2rm4 s LEU 57 Ca -0.05 -0.27 -0.27 0.00 -1.03 0.00 0.00 54.13 52.51 2rm4 s LEU 57 Cb -0.18 -0.78 -0.09 0.00 0.03 0.00 0.00 46.19 45.17 2rm4 s LEU 57 CO -0.07 0.15 1.07 -0.54 0.23 0.00 0.00 176.35 177.19 2rm4 s LYS 58 N -0.11 4.38 0.48 1.70 1.02 -1.26 -2.27 119.74 123.69 2rm4 s LYS 58 Ca 0.01 1.65 0.20 0.00 0.02 0.00 0.00 55.97 57.85 2rm4 s LYS 58 Cb -0.08 -2.84 1.23 0.00 -0.52 0.00 0.00 37.83 35.62 2rm4 s LYS 58 CO 0.00 0.02 1.97 0.00 -0.92 0.00 0.00 175.35 176.43 2rm4 h THR 60 N 0.19 0.79 0.00 0.00 1.35 -1.91 -1.57 112.91 111.76 2rm4 h THR 60 Ca 0.29 -0.52 -0.14 0.00 -0.55 0.00 0.00 66.41 65.50 2rm4 h THR 60 Cb 0.87 1.30 -0.02 0.00 -1.73 0.00 0.00 68.15 68.58 2rm4 h THR 60 CO -0.05 0.13 -1.25 0.44 -0.25 0.00 0.00 175.52 174.54 2rm4 h ASP 61 N 0.00 0.00 -3.87 5.36 3.32 -1.56 -3.46 116.42 116.21 2rm4 h ASP 61 Ca -0.00 0.00 -0.47 0.00 0.02 0.00 0.00 57.03 56.58 2rm4 h ASP 61 Cb 0.29 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.82 2rm4 h ASP 61 CO 0.02 0.49 0.28 -0.63 -1.72 0.00 0.00 179.24 177.68 2rm4 s ILE 62 N -2.99 4.37 -0.21 0.35 1.01 -0.59 -3.59 121.20 119.54 2rm4 s ILE 62 Ca -0.02 1.56 0.12 0.00 0.00 0.00 0.00 60.65 62.31 2rm4 s ILE 62 Cb 0.09 -3.83 -0.21 0.00 0.01 0.00 0.00 42.46 38.51 2rm4 s ILE 62 CO 0.80 -0.01 -0.02 -1.14 0.00 0.00 0.00 174.94 174.56 2rm4 n ARG 63 N 0.15 0.77 -3.64 2.79 3.00 -0.44 -4.90 116.66 114.39 2rm4 n ARG 63 Ca 0.03 0.04 -0.06 0.00 -0.00 0.00 0.00 57.85 57.86 2rm4 n ARG 63 Cb 0.52 -1.50 -0.07 0.00 0.00 0.00 0.00 32.46 31.41 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 -5.71 -0.76 -0.01 6.15 0.15 -1.11 -5.05 113.70 107.37 2rm4 s SER 64 Ca -0.17 1.24 -0.02 0.00 0.70 0.00 0.00 55.95 57.69 2rm4 s SER 64 Cb 0.07 1.31 -0.04 0.00 -1.71 0.00 0.00 66.02 65.64 2rm4 s SER 64 CO 0.72 -0.20 0.16 -0.63 1.20 0.00 0.00 173.24 174.50 2rm4 s ILE 65 N 1.40 5.28 -0.05 6.45 1.01 -1.26 -2.05 121.20 131.98 2rm4 s ILE 65 Ca -0.09 -0.22 0.01 0.00 0.00 0.00 0.00 60.65 60.35 2rm4 s ILE 65 Cb -0.05 -3.46 0.02 0.00 0.01 0.00 0.00 42.46 38.98 2rm4 s ILE 65 CO -0.16 0.32 -0.06 1.51 0.00 0.00 0.00 174.94 176.55 2rm4 s ASP 66 N -1.92 1.25 -0.34 3.58 -4.77 -0.74 -5.01 116.67 108.71 2rm4 s ASP 66 Ca 0.27 -0.17 -0.29 0.00 -3.30 0.00 0.00 52.55 49.05 2rm4 s ASP 66 Cb -0.12 -0.55 0.01 0.00 -1.09 0.00 0.00 42.92 41.16 2rm4 s ASP 66 CO 0.18 -0.05 1.25 -0.76 0.70 0.00 0.00 175.17 176.49 2rm4 s LEU 67 N 0.99 3.81 -0.09 2.11 1.43 -1.26 -1.46 118.68 124.21 2rm4 s LEU 67 Ca -0.10 1.02 -0.26 0.00 -1.03 0.00 0.00 54.13 53.76 2rm4 s LEU 67 Cb -0.14 -3.54 -0.27 0.00 0.03 0.00 0.00 46.19 42.27 2rm4 s LEU 67 CO -0.00 -1.12 0.89 0.40 0.23 0.00 0.00 176.35 176.75 2rm4 h ILE 68 N 6.03 1.64 -3.11 -0.59 2.04 -1.24 -3.45 117.51 118.83 2rm4 h ILE 68 Ca -0.25 -2.26 -0.50 0.00 1.00 0.00 0.00 64.86 62.85 2rm4 h ILE 68 Cb 1.09 3.14 -0.40 0.00 -0.74 0.00 0.00 36.82 39.90 2rm4 h ILE 68 CO 1.05 0.61 -0.76 -1.61 0.00 0.00 0.00 178.15 177.44 2rm4 s GLU 69 N -2.58 0.38 0.68 2.37 2.02 -0.83 -5.03 118.70 115.70 2rm4 s GLU 69 Ca -0.17 -0.37 -0.17 0.00 0.02 0.00 0.00 54.97 54.28 2rm4 s GLU 69 Cb -0.01 -1.86 -0.00 0.00 0.10 0.00 0.00 34.13 32.36 2rm4 s GLU 69 CO 0.74 -0.74 1.16 -2.30 0.02 0.00 0.00 175.26 174.15 2rm4 n PRO 70 N 5.14 0.84 0.27 0.39 -0.02 -1.26 -2.25 135.00 138.11 2rm4 n PRO 70 Ca -0.07 0.34 0.09 0.00 -2.02 0.00 0.00 63.50 61.85 2rm4 n PRO 70 Cb 0.47 -2.40 0.69 0.00 -0.02 0.00 0.00 33.50 32.24 2rm4 n PRO 70 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2rm4 h ALA 71 N 0.18 1.86 -2.77 3.55 0.00 -1.91 -3.43 119.26 116.73 2rm4 h ALA 71 Ca -0.49 -0.01 -0.39 0.00 0.00 0.00 0.00 54.91 54.02 2rm4 h ALA 71 Cb 1.34 -0.00 -0.18 0.00 0.00 0.00 0.00 17.79 18.95 2rm4 h ALA 71 CO 0.50 0.02 -0.75 -1.59 0.00 0.00 0.00 179.25 177.44 2rm4 s LYS 72 N -4.92 0.99 -0.26 0.00 -2.85 -1.26 -5.07 119.74 106.37 2rm4 s LYS 72 Ca -0.05 -1.25 -0.13 0.00 -1.00 0.00 0.00 55.97 53.55 2rm4 s LYS 72 Cb 0.16 -0.79 -0.05 0.00 -2.06 0.00 0.00 37.83 35.09 2rm4 s LYS 72 CO 0.64 0.14 0.26 -1.14 0.10 0.00 0.00 175.35 175.35 2rm4 s GLN 73 N -2.82 4.03 0.00 1.78 0.74 -1.26 -5.08 119.66 117.04 2rm4 s GLN 73 Ca 0.09 -0.15 0.00 0.00 0.05 0.00 0.00 55.36 55.35 2rm4 s GLN 73 Cb -0.04 -3.61 0.00 0.00 1.10 0.00 0.00 33.01 30.46 2rm4 s GLN 73 CO 0.02 -0.13 0.00 -0.40 -0.55 0.00 0.00 175.29 174.23 2rm4 n ASP 74 N 4.87 0.00 -4.83 6.67 5.68 -1.26 -5.05 116.55 122.63 2rm4 n ASP 74 Ca -0.12 -0.68 -0.33 0.00 -0.50 0.00 0.00 54.79 53.16 2rm4 n ASP 74 Cb 0.52 0.00 -0.06 0.00 -1.14 0.00 0.00 41.12 40.43 2rm4 n ASP 74 CO 0.00 0.00 0.00 -0.76 -1.33 0.00 0.00 177.20 175.11 2rm4 s LEU 75 N 0.00 4.04 -0.23 -2.12 1.43 -1.26 -5.01 118.68 115.53 2rm4 s LEU 75 Ca 0.00 1.47 -0.29 0.00 -1.03 0.00 0.00 54.13 54.28 2rm4 s LEU 75 Cb 0.00 -4.24 0.00 0.00 0.03 0.00 0.00 46.19 41.99 2rm4 s LEU 75 CO 0.00 -0.25 1.13 -0.62 0.23 0.00 0.00 176.35 176.83 2rm4 s ASP 76 N -2.18 7.01 0.80 2.29 2.15 -1.26 -5.03 116.67 120.44 2rm4 s ASP 76 Ca 0.57 1.41 -0.00 0.00 0.43 0.00 0.00 52.55 54.95 2rm4 s ASP 76 Cb -0.10 -2.54 0.01 0.00 -0.30 0.00 0.00 42.92 39.98 2rm4 s ASP 76 CO 0.16 -0.75 0.04 0.61 -0.17 0.00 0.00 175.17 175.06 2rm4 n GLY 77 N 3.54 -0.51 0.37 2.66 0.00 -1.26 -4.95 105.19 105.04 2rm4 n GLY 77 Ca 0.13 -1.77 0.02 0.00 0.00 0.00 0.00 46.02 44.40 2rm4 n GLY 77 CO 0.00 0.00 0.00 0.84 0.00 0.00 0.00 173.32 174.16 2rm4 h HIS 78 N -0.82 1.17 -4.33 1.61 -0.00 -2.08 -3.42 115.15 107.29 2rm4 h HIS 78 Ca -0.01 0.03 -0.51 0.00 -0.00 0.00 0.00 60.37 59.88 2rm4 h HIS 78 Cb 0.04 -0.39 0.06 0.00 -0.00 0.00 0.00 27.41 27.12 2rm4 h HIS 78 CO 0.00 0.64 0.41 0.95 -0.00 0.00 0.00 177.93 179.92 2rm4 s THR 79 N -6.01 4.71 0.20 6.26 -4.23 -1.26 -5.09 115.64 110.22 2rm4 s THR 79 Ca -0.12 0.87 0.05 0.00 -1.18 0.00 0.00 61.69 61.30 2rm4 s THR 79 Cb 0.20 -3.86 -0.05 0.00 1.34 0.00 0.00 72.50 70.12 2rm4 s THR 79 CO 0.81 -1.12 -0.07 0.00 -0.54 0.00 0.00 174.62 173.70 2rm4 s ALA 80 N -3.14 1.76 0.69 3.99 0.00 -1.26 -5.02 121.76 118.77 2rm4 s ALA 80 Ca 0.55 -1.66 -0.15 0.00 0.00 0.00 0.00 51.96 50.70 2rm4 s ALA 80 Cb -0.11 0.21 0.02 0.00 0.00 0.00 0.00 23.12 23.24 2rm4 s ALA 80 CO 0.53 -0.13 1.14 -1.25 0.00 0.00 0.00 175.76 176.05 2rm4 s PRO 81 N -3.77 2.53 0.63 0.00 0.04 -1.26 -4.97 135.00 128.20 2rm4 s PRO 81 Ca 0.23 1.52 -0.19 0.00 0.04 0.00 0.00 61.00 62.61 2rm4 s PRO 81 Cb 0.03 -1.90 -0.02 0.00 0.04 0.00 0.00 34.50 32.65 2rm4 s PRO 81 CO 0.06 -1.48 1.30 -2.14 0.04 0.00 0.00 177.00 174.77 2rm4 s PRO 82 N -4.03 2.66 0.43 0.56 0.02 -1.26 -4.92 135.00 128.46 2rm4 s PRO 82 Ca 0.70 2.07 -0.26 0.00 0.02 0.00 0.00 61.00 63.52 2rm4 s PRO 82 Cb -0.24 -1.90 -0.09 0.00 0.02 0.00 0.00 34.50 32.29 2rm4 s PRO 82 CO 0.43 -1.52 1.44 -1.25 -0.33 0.00 0.00 177.00 175.77 2rm4 s PRO 83 N -3.31 3.82 -0.20 5.54 0.04 -1.26 -4.93 135.00 134.70 2rm4 s PRO 83 Ca 0.81 2.46 0.14 0.00 0.04 0.00 0.00 61.00 64.45 2rm4 s PRO 83 Cb -0.37 -2.75 0.43 0.00 0.04 0.00 0.00 34.50 31.84 2rm4 s PRO 83 CO 0.40 -0.72 1.31 1.33 0.04 0.00 0.00 177.00 179.36 2rm4 n VAL 84 N 0.01 2.22 -4.57 -0.36 0.24 -1.26 -5.01 118.33 109.60 2rm4 n VAL 84 Ca 0.04 -2.49 -0.22 0.00 -2.04 0.00 0.00 64.34 59.62 2rm4 n VAL 84 Cb 0.41 -0.26 -0.14 0.00 -1.47 0.00 0.00 33.84 32.37 2rm4 n VAL 84 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23 2rm4 s VAL 85 N -3.03 1.18 0.30 3.34 0.11 -1.26 -5.15 120.40 115.88 2rm4 s VAL 85 Ca 0.39 -0.79 0.10 0.00 -2.93 0.00 0.00 61.98 58.75 2rm4 s VAL 85 Cb 0.35 -1.02 -0.05 0.00 -1.53 0.00 0.00 36.38 34.13 2rm4 s VAL 85 CO 0.02 0.21 -0.09 0.20 -3.33 0.00 0.00 175.10 172.10 2rm4 s ASN 86 N -0.67 3.96 -0.85 3.54 0.02 -1.26 -4.83 114.94 114.86 2rm4 s ASN 86 Ca 0.04 -0.95 -0.04 0.00 -1.02 0.00 0.00 52.86 50.90 2rm4 s ASN 86 Cb -0.07 -0.49 -0.01 0.00 0.02 0.00 0.00 41.25 40.71 2rm4 s ASN 86 CO 0.00 -0.06 0.71 1.17 0.02 0.00 0.00 177.10 178.94 2rm4 n LYS 87 N -0.78 -1.44 -1.75 -0.60 4.81 -1.26 -4.90 118.16 112.24 2rm4 n LYS 87 Ca -0.05 1.11 -0.39 0.00 -0.87 0.00 0.00 58.31 58.11 2rm4 n LYS 87 Cb 0.61 -4.70 0.03 0.00 0.02 0.00 0.00 35.03 30.99 2rm4 n LYS 87 CO 0.00 0.00 0.00 -2.30 1.17 0.00 0.00 177.40 176.27 2rm4 n PRO 88 N -2.46 1.87 -2.43 1.64 -0.02 -1.26 -4.96 135.00 127.38 2rm4 n PRO 88 Ca -0.10 0.68 -0.38 0.00 -2.02 0.00 0.00 63.50 61.68 2rm4 n PRO 88 Cb 0.57 -2.58 -0.03 0.00 -0.02 0.00 0.00 33.50 31.44 2rm4 n PRO 88 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 2rm4 s THR 89 N -1.26 3.45 0.57 3.45 2.01 -1.26 -4.99 115.64 117.62 2rm4 s THR 89 Ca 0.68 1.23 -0.21 0.00 0.31 0.00 0.00 61.69 63.70 2rm4 s THR 89 Cb -0.43 -3.69 -0.04 0.00 0.01 0.00 0.00 72.50 68.35 2rm4 s THR 89 CO 0.52 0.12 1.33 -2.16 -0.69 0.00 0.00 174.62 173.74 2rm4 s PRO 90 N -2.18 2.98 0.02 4.92 0.04 -1.26 -5.03 135.00 134.49 2rm4 s PRO 90 Ca 0.54 2.17 0.03 0.00 0.04 0.00 0.00 61.00 63.78 2rm4 s PRO 90 Cb -0.28 -2.13 -0.02 0.00 0.04 0.00 0.00 34.50 32.12 2rm4 s PRO 90 CO 0.35 -1.30 -0.10 0.54 0.04 0.00 0.00 177.00 176.53 2rm4 s VAL 91 N -1.34 0.78 -1.41 -0.36 0.11 -1.26 -4.82 120.40 112.09 2rm4 s VAL 91 Ca 0.75 -0.77 -0.07 0.00 -2.93 0.00 0.00 61.98 58.96 2rm4 s VAL 91 Cb -0.39 -0.72 0.04 0.00 -1.53 0.00 0.00 36.38 33.78 2rm4 s VAL 91 CO 0.45 -0.03 0.91 0.29 -3.33 0.00 0.00 175.10 173.38 2rm4 n LYS 92 N 2.16 -5.68 -2.48 1.54 5.02 -1.26 -4.94 118.16 112.52 2rm4 n LYS 92 Ca -0.17 0.65 -0.39 0.00 -2.02 0.00 0.00 58.31 56.38 2rm4 n LYS 92 Cb 0.56 -5.45 -0.04 0.00 -0.02 0.00 0.00 35.03 30.08 2rm4 n LYS 92 CO 0.00 0.00 0.00 -1.17 -0.52 0.00 0.00 177.40 175.71 2rm4 s LEU 93 N -7.01 4.38 0.68 -0.35 0.20 -1.26 -5.00 118.68 110.31 2rm4 s LEU 93 Ca 0.37 2.20 -0.17 0.00 0.69 0.00 0.00 54.13 57.23 2rm4 s LEU 93 Cb -0.18 -3.85 0.01 0.00 -0.43 0.00 0.00 46.19 41.73 2rm4 s LEU 93 CO 0.81 -0.31 1.24 -2.16 -0.29 0.00 0.00 176.35 175.63 2rm4 s PRO 94 N -1.88 2.43 -0.15 0.98 0.04 -1.26 -5.01 135.00 130.14 2rm4 s PRO 94 Ca 0.50 1.88 -0.03 0.00 0.04 0.00 0.00 61.00 63.39 2rm4 s PRO 94 Cb -0.28 -1.85 -0.03 0.00 0.04 0.00 0.00 34.50 32.37 2rm4 s PRO 94 CO 0.36 -1.65 -0.04 -1.01 0.04 0.00 0.00 177.00 174.71 2rm4 s HIS 95 N -1.70 3.02 -0.04 0.56 3.76 -1.26 -4.99 115.29 114.64 2rm4 s HIS 95 Ca 0.78 -0.28 0.23 0.00 -0.15 0.00 0.00 55.06 55.64 2rm4 s HIS 95 Cb -0.32 -1.94 0.70 0.00 1.11 0.00 0.00 32.58 32.12 2rm4 s HIS 95 CO 0.41 -0.01 1.73 0.27 -0.85 0.00 0.00 174.74 176.29 2rm4 h PHE 96 N 6.60 0.00 -4.16 1.40 -5.15 -2.03 -3.46 116.94 110.14 2rm4 h PHE 96 Ca -0.32 0.00 -0.55 0.00 -0.20 0.00 0.00 57.97 56.90 2rm4 h PHE 96 Cb 1.19 0.00 0.17 0.00 0.22 0.00 0.00 35.95 37.53 2rm4 h PHE 96 CO 0.53 0.21 0.43 -1.12 -2.00 0.00 0.00 178.31 176.36 2rm4 s SER 97 N -6.18 4.08 -1.45 -0.68 0.01 -1.26 -3.01 113.70 105.21 2rm4 s SER 97 Ca 0.03 2.50 -0.09 0.00 1.31 0.00 0.00 55.95 59.69 2rm4 s SER 97 Cb 0.08 -2.60 0.05 0.00 0.21 0.00 0.00 66.02 63.76 2rm4 s SER 97 CO 0.65 -2.35 0.90 -3.20 0.41 0.00 0.00 173.24 169.65 2rm4 n ASN 98 N -2.62 -3.61 0.25 2.44 5.15 -1.26 -4.85 115.26 110.77 2rm4 n ASN 98 Ca 0.15 -0.78 0.09 0.00 -0.60 0.00 0.00 54.58 53.43 2rm4 n ASN 98 Cb 0.49 -4.01 0.66 0.00 -0.53 0.00 0.00 39.78 36.39 2rm4 n ASN 98 CO 0.00 0.00 0.00 -0.29 1.40 0.00 0.00 177.26 178.37 2rm4 h ILE 99 N -2.05 0.91 -0.70 -1.44 6.09 -1.86 -2.26 117.51 116.19 2rm4 h ILE 99 Ca -0.59 -0.27 0.01 0.00 -1.37 0.00 0.00 64.86 62.63 2rm4 h ILE 99 Cb 1.37 1.15 -0.03 0.00 0.47 0.00 0.00 36.82 39.78 2rm4 h ILE 99 CO 0.63 0.07 0.46 0.25 -3.07 0.00 0.00 178.15 176.49 2rm4 h LEU 100 N 0.00 0.81 -1.88 2.19 6.46 -1.90 -3.54 115.31 117.45 2rm4 h LEU 100 Ca -0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 57.88 57.74 2rm4 h LEU 100 Cb 0.15 -0.20 0.00 0.00 -0.73 0.00 0.00 40.66 39.87 2rm4 h LEU 100 CO 0.01 0.59 0.00 0.61 -0.62 0.00 0.00 178.44 179.03