#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3h6p h TYR 21 N 0.00 0.00 -0.22 1.61 0.05 -2.02 -3.10 116.97 113.28 3h6p h TYR 21 Ca 0.00 0.00 0.05 0.00 0.05 0.00 0.00 58.73 58.83 3h6p h TYR 21 Cb 0.00 0.00 -0.05 0.00 1.01 0.00 0.00 36.73 37.69 3h6p h TYR 21 CO 0.00 0.51 -0.11 0.00 -1.05 0.00 0.00 178.16 177.50 3h6p h ALA 22 N 1.49 0.06 -0.21 3.88 0.00 -1.98 0.16 119.26 122.67 3h6p h ALA 22 Ca -0.01 0.08 -0.10 0.00 0.00 0.00 0.00 54.91 54.89 3h6p h ALA 22 Cb 0.93 0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.98 3h6p h ALA 22 CO 0.07 -0.53 -0.28 0.78 0.00 0.00 0.00 179.25 179.28 3h6p h GLY 23 N -0.09 0.44 0.76 0.00 0.00 -1.98 -1.88 103.07 100.32 3h6p h GLY 23 Ca 0.12 -0.37 -0.07 0.00 0.00 0.00 0.00 47.33 47.01 3h6p h GLY 23 CO -0.28 0.34 -0.19 -0.84 0.00 0.00 0.00 176.54 175.57 3h6p h THR 24 N 0.36 1.35 -0.78 4.70 2.02 -1.43 -1.04 112.91 118.10 3h6p h THR 24 Ca 0.05 -1.38 0.02 0.00 0.77 0.00 0.00 66.41 65.87 3h6p h THR 24 Cb 0.69 1.90 -0.04 0.00 -1.74 0.00 0.00 68.15 68.96 3h6p h THR 24 CO 0.05 0.41 0.51 -0.07 0.37 0.00 0.00 175.52 176.79 3h6p h LEU 25 N 0.02 0.86 -0.44 2.58 3.38 -0.60 -1.03 115.31 120.07 3h6p h LEU 25 Ca 0.02 -0.02 -0.05 0.00 0.09 0.00 0.00 57.88 57.92 3h6p h LEU 25 Cb 0.74 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 41.26 3h6p h LEU 25 CO 0.04 0.61 0.08 1.56 0.09 0.00 0.00 178.44 180.82 3h6p h GLN 26 N 1.02 0.73 -0.17 1.13 4.20 -1.24 -0.38 115.11 120.40 3h6p h GLN 26 Ca 0.29 -0.19 -0.09 0.00 0.06 0.00 0.00 58.65 58.72 3h6p h GLN 26 Cb -0.07 -0.09 -0.00 0.00 0.30 0.00 0.00 27.48 27.62 3h6p h GLN 26 CO -0.08 0.75 -0.24 0.66 -0.67 0.00 0.00 178.83 179.26 3h6p h SER 27 N 0.59 0.51 -0.42 1.46 4.64 -1.05 -0.89 113.55 118.39 3h6p h SER 27 Ca 0.14 -0.51 0.03 0.00 -0.47 0.00 0.00 61.79 60.97 3h6p h SER 27 Cb 0.37 -0.14 -0.03 0.00 -0.31 0.00 0.00 62.40 62.29 3h6p h SER 27 CO 0.01 0.92 0.22 -0.07 -0.87 0.00 0.00 176.83 177.04 3h6p h LEU 28 N 0.11 0.34 -0.61 5.97 3.38 -1.21 -0.47 115.31 122.81 3h6p h LEU 28 Ca 0.02 0.01 0.03 0.00 0.09 0.00 0.00 57.88 58.04 3h6p h LEU 28 Cb 0.80 -0.06 -0.04 0.00 0.09 0.00 0.00 40.66 41.46 3h6p h LEU 28 CO 0.06 0.25 0.37 1.23 0.09 0.00 0.00 178.44 180.43 3h6p h GLY 29 N 0.45 0.88 1.01 0.83 0.00 -0.93 -1.47 103.07 103.84 3h6p h GLY 29 Ca 0.17 -0.27 -0.05 0.00 0.00 0.00 0.00 47.33 47.18 3h6p h GLY 29 CO -0.10 0.22 0.19 0.00 0.00 0.00 0.00 176.54 176.84 3h6p h ALA 30 N 1.28 0.79 -0.99 3.60 0.00 -0.90 -2.04 119.26 120.99 3h6p h ALA 30 Ca 0.25 -0.21 0.01 0.00 0.00 0.00 0.00 54.91 54.97 3h6p h ALA 30 Cb 0.05 -0.23 -0.05 0.00 0.00 0.00 0.00 17.79 17.56 3h6p h ALA 30 CO -0.12 0.47 0.66 -0.44 0.00 0.00 0.00 179.25 179.82 3h6p h ASP 31 N 0.86 1.14 -0.26 0.00 3.32 -0.77 -1.21 116.42 119.51 3h6p h ASP 31 Ca 0.19 -0.03 -0.04 0.00 0.02 0.00 0.00 57.03 57.18 3h6p h ASP 31 Cb 0.29 -0.29 -0.01 0.00 0.22 0.00 0.00 39.33 39.55 3h6p h ASP 31 CO -0.01 0.83 0.02 0.40 -1.72 0.00 0.00 179.24 178.76 3h6p h ILE 32 N 1.35 1.24 -0.96 0.35 2.04 -1.08 -0.93 117.51 119.52 3h6p h ILE 32 Ca 0.36 -0.85 0.02 0.00 1.00 0.00 0.00 64.86 65.40 3h6p h ILE 32 Cb -0.16 1.30 -0.05 0.00 -0.74 0.00 0.00 36.82 37.17 3h6p h ILE 32 CO -0.08 0.27 0.63 0.00 0.00 0.00 0.00 178.15 178.97 3h6p h ALA 33 N 0.84 1.24 0.02 1.87 0.00 -1.15 -1.56 119.26 120.52 3h6p h ALA 33 Ca 0.08 -0.06 -0.21 0.00 0.00 0.00 0.00 54.91 54.72 3h6p h ALA 33 Cb 0.38 -0.36 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 3h6p h ALA 33 CO 0.01 0.56 -0.98 0.66 0.00 0.00 0.00 179.25 179.49 3h6p h SER 34 N 1.25 0.14 -0.30 0.00 4.64 -1.14 -2.00 113.55 116.15 3h6p h SER 34 Ca 0.36 -0.13 -0.02 0.00 -0.47 0.00 0.00 61.79 61.53 3h6p h SER 34 Cb -0.08 -0.04 -0.01 0.00 -0.31 0.00 0.00 62.40 61.96 3h6p h SER 34 CO -0.10 1.03 0.09 -0.08 -0.87 0.00 0.00 176.83 176.91 3h6p h GLU 35 N 0.04 0.46 -0.27 4.77 4.81 -1.00 -2.84 114.58 120.55 3h6p h GLU 35 Ca -0.04 -0.10 0.01 0.00 -0.13 0.00 0.00 59.36 59.10 3h6p h GLU 35 Cb 1.68 -0.07 -0.02 0.00 0.63 0.00 0.00 28.75 30.98 3h6p h GLU 35 CO 0.14 0.51 0.16 0.37 -0.73 0.00 0.00 179.01 179.46 3h6p h GLN 36 N 0.32 0.32 -0.95 1.92 5.75 -1.15 0.23 115.11 121.54 3h6p h GLN 36 Ca 0.10 -0.02 0.16 0.00 -0.15 0.00 0.00 58.65 58.74 3h6p h GLN 36 Cb 0.24 -0.07 -0.08 0.00 1.07 0.00 0.00 27.48 28.63 3h6p h GLN 36 CO -0.00 0.21 0.60 0.00 -2.65 0.00 0.00 178.83 176.99 3h6p h ALA 37 N 1.11 1.78 0.09 3.38 0.00 -1.33 -0.04 119.26 124.25 3h6p h ALA 37 Ca 0.10 0.03 -0.31 0.00 0.00 0.00 0.00 54.91 54.74 3h6p h ALA 37 Cb -0.01 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.64 3h6p h ALA 37 CO -0.04 -0.07 -1.62 0.28 0.00 0.00 0.00 179.25 177.80 3h6p h VAL 38 N 0.74 1.03 -0.00 0.00 2.07 -1.11 -3.38 116.25 115.59 3h6p h VAL 38 Ca 0.50 -2.73 -0.26 0.00 0.82 0.00 0.00 66.70 65.03 3h6p h VAL 38 Cb 0.79 2.65 0.02 0.00 -1.52 0.00 0.00 31.29 33.22 3h6p h VAL 38 CO -0.26 0.77 -1.02 -0.07 0.02 0.00 0.00 177.57 177.00 3h6p h LEU 39 N 0.05 0.84 -5.07 2.57 3.38 -0.53 -3.44 115.31 113.11 3h6p h LEU 39 Ca -0.27 -0.67 -0.52 0.00 0.09 0.00 0.00 57.88 56.51 3h6p h LEU 39 Cb 2.00 -0.26 0.02 0.00 0.09 0.00 0.00 40.66 42.51 3h6p h LEU 39 CO 0.13 1.48 3.02 -1.20 0.09 0.00 0.00 178.44 181.96 3h6p n SER 40 N -3.83 6.99 0.00 -0.43 7.64 -0.07 -4.81 113.62 119.11 3h6p n SER 40 Ca -0.10 -2.46 0.00 0.00 1.01 0.00 0.00 58.87 57.32 3h6p n SER 40 Cb 0.87 -1.36 0.01 0.00 -1.01 0.00 0.00 64.21 62.72 3h6p n SER 40 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 3h6p n SER 41 N 3.70 0.00 -2.74 6.43 3.41 -1.26 -3.89 113.62 119.28 3h6p n SER 41 Ca 0.63 0.27 -0.05 0.00 -0.26 0.00 0.00 58.87 59.45 3h6p n SER 41 Cb 0.25 -0.27 0.03 0.00 -0.26 0.00 0.00 64.21 63.95 3h6p n SER 41 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3h6p n ALA 42 N -1.27 -2.16 -1.64 7.33 0.00 -1.26 -5.14 120.51 116.36 3h6p n ALA 42 Ca 0.00 -0.92 -0.48 0.00 0.00 0.00 0.00 53.44 52.04 3h6p n ALA 42 Cb 0.00 -1.86 -0.05 0.00 0.00 0.00 0.00 19.45 17.55 3h6p n ALA 42 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 177.50 179.37 3h6p n TRP 43 N 2.36 2.02 -3.19 0.00 -0.00 -1.25 -4.94 117.44 112.43 3h6p n TRP 43 Ca 0.13 0.40 -0.39 0.00 -0.00 0.00 0.00 57.50 57.64 3h6p n TRP 43 Cb 0.61 -2.47 -0.06 0.00 -0.00 0.00 0.00 31.31 29.39 3h6p n TRP 43 CO 0.00 0.00 0.00 -0.65 -0.00 0.00 0.00 177.69 177.04 3h6p s GLN 44 N 0.65 4.26 0.37 5.87 -0.21 -1.26 -4.98 119.66 124.37 3h6p s GLN 44 Ca 0.79 0.55 0.19 0.00 0.02 0.00 0.00 55.36 56.92 3h6p s GLN 44 Cb -0.76 -3.52 0.62 0.00 1.00 0.00 0.00 33.01 30.35 3h6p s GLN 44 CO 0.42 -0.08 1.70 0.78 -2.12 0.00 0.00 175.29 175.99 3h6p h GLY 45 N 7.60 0.00 2.00 3.09 0.00 -1.92 -3.16 103.07 110.68 3h6p h GLY 45 Ca -0.35 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.98 3h6p h GLY 45 CO 0.76 0.00 0.00 2.09 0.00 0.00 0.00 176.54 179.39 3h6p n ASP 46 N -3.46 0.29 0.00 0.19 3.85 -1.26 -1.98 116.55 114.17 3h6p n ASP 46 Ca 0.00 0.58 0.13 0.00 -0.71 0.00 0.00 54.79 54.79 3h6p n ASP 46 Cb 0.53 -0.63 0.77 0.00 -1.35 0.00 0.00 41.12 40.43 3h6p n ASP 46 CO 0.00 0.00 0.00 0.35 -1.01 0.00 0.00 177.20 176.54 3h6p n THR 47 N -1.82 0.00 -0.00 2.12 -2.24 -1.19 -4.90 114.28 106.24 3h6p n THR 47 Ca 0.02 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.80 3h6p n THR 47 Cb 0.17 -0.44 0.00 0.00 -2.10 0.00 0.00 70.33 67.97 3h6p n THR 47 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3h6p n GLY 48 N 0.85 0.84 3.27 3.38 0.00 -0.84 -5.03 105.19 107.67 3h6p n GLY 48 Ca 0.19 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.10 3h6p n GLY 48 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3h6p s ILE 49 N -2.28 0.00 0.50 -0.61 -4.36 -1.26 -5.10 121.20 108.09 3h6p s ILE 49 Ca 0.00 -1.89 0.05 0.00 -0.26 0.00 0.00 60.65 58.55 3h6p s ILE 49 Cb 0.00 -2.44 0.03 0.00 1.25 0.00 0.00 42.46 41.30 3h6p s ILE 49 CO 0.00 -0.00 0.69 0.42 0.24 0.00 0.00 174.94 176.29 3h6p s THR 50 N -4.13 2.76 0.17 8.37 -4.23 -1.26 -4.59 115.64 112.73 3h6p s THR 50 Ca 0.36 -0.84 -0.15 0.00 -1.18 0.00 0.00 61.69 59.87 3h6p s THR 50 Cb 0.06 -2.92 0.06 0.00 1.34 0.00 0.00 72.50 71.04 3h6p s THR 50 CO 0.11 0.00 1.72 0.22 -0.54 0.00 0.00 174.62 176.13 3h6p h TYR 51 N 0.32 0.09 -0.74 3.99 3.20 -1.96 0.57 116.97 122.44 3h6p h TYR 51 Ca -0.40 0.03 -0.02 0.00 3.14 0.00 0.00 58.73 61.47 3h6p h TYR 51 Cb 1.29 0.02 -0.03 0.00 1.54 0.00 0.00 36.73 39.54 3h6p h TYR 51 CO 0.36 -0.01 0.37 0.37 -1.64 0.00 0.00 178.16 177.61 3h6p h GLN 52 N 0.18 1.04 -0.48 1.82 5.75 -1.99 0.77 115.11 122.21 3h6p h GLN 52 Ca 0.20 -0.13 -0.05 0.00 -0.15 0.00 0.00 58.65 58.51 3h6p h GLN 52 Cb 0.25 -0.20 -0.02 0.00 1.07 0.00 0.00 27.48 28.59 3h6p h GLN 52 CO -0.28 0.79 0.10 0.78 -2.65 0.00 0.00 178.83 177.57 3h6p h GLY 53 N 1.09 0.84 0.96 2.39 0.00 -1.76 -1.26 103.07 105.33 3h6p h GLY 53 Ca 0.26 -0.54 -0.01 0.00 0.00 0.00 0.00 47.33 47.03 3h6p h GLY 53 CO -0.04 0.50 0.22 -0.25 0.00 0.00 0.00 176.54 176.97 3h6p h TRP 54 N 0.66 0.58 -0.37 5.60 7.01 -0.49 -2.13 115.95 126.80 3h6p h TRP 54 Ca 0.15 -0.02 -0.01 0.00 2.11 0.00 0.00 58.89 61.12 3h6p h TRP 54 Cb 0.36 -0.18 -0.02 0.00 -2.10 0.00 0.00 29.16 27.22 3h6p h TRP 54 CO 0.02 0.46 0.21 0.37 -2.79 0.00 0.00 178.44 176.72 3h6p h GLN 55 N 0.53 0.52 -0.25 2.65 4.15 -0.64 0.21 115.11 122.28 3h6p h GLN 55 Ca 0.14 -0.05 0.02 0.00 0.77 0.00 0.00 58.65 59.53 3h6p h GLN 55 Cb 0.08 -0.10 -0.02 0.00 0.21 0.00 0.00 27.48 27.64 3h6p h GLN 55 CO -0.02 0.41 0.11 1.15 -1.93 0.00 0.00 178.83 178.55 3h6p h THR 56 N 0.48 0.97 -0.36 2.39 2.02 -1.18 -1.02 112.91 116.21 3h6p h THR 56 Ca 0.13 -0.08 -0.11 0.00 0.77 0.00 0.00 66.41 67.12 3h6p h THR 56 Cb 0.03 0.71 -0.01 0.00 -1.74 0.00 0.00 68.15 67.14 3h6p h THR 56 CO -0.02 0.04 -0.21 1.56 0.37 0.00 0.00 175.52 177.26 3h6p h GLN 57 N 0.24 0.70 -0.11 6.66 4.20 -1.07 -1.71 115.11 124.03 3h6p h GLN 57 Ca 0.11 -0.27 -0.01 0.00 0.06 0.00 0.00 58.65 58.54 3h6p h GLN 57 Cb 0.05 -0.04 -0.00 0.00 0.30 0.00 0.00 27.48 27.78 3h6p h GLN 57 CO -0.09 0.86 0.03 2.35 -0.67 0.00 0.00 178.83 181.31 3h6p h TRP 58 N 0.61 0.18 -0.40 2.96 2.91 -0.40 0.05 115.95 121.86 3h6p h TRP 58 Ca 0.09 -0.02 -0.08 0.00 1.13 0.00 0.00 58.89 60.01 3h6p h TRP 58 Cb 0.70 -0.05 -0.02 0.00 -0.51 0.00 0.00 29.16 29.28 3h6p h TRP 58 CO 0.03 0.33 -0.09 -0.91 -1.03 0.00 0.00 178.44 176.76 3h6p h ASN 59 N -0.03 0.69 -0.36 2.65 2.35 -1.11 -0.71 115.58 119.06 3h6p h ASN 59 Ca 0.03 -0.19 -0.09 0.00 -0.55 0.00 0.00 56.30 55.51 3h6p h ASN 59 Cb 0.24 -0.18 -0.01 0.00 0.05 0.00 0.00 38.32 38.41 3h6p h ASN 59 CO -0.00 0.82 -0.12 -0.61 -1.65 0.00 0.00 177.43 175.87 3h6p h GLN 60 N 0.64 0.72 -0.55 0.81 5.75 -1.22 -1.72 115.11 119.53 3h6p h GLN 60 Ca 0.11 -0.29 0.02 0.00 -0.15 0.00 0.00 58.65 58.34 3h6p h GLN 60 Cb 0.54 -0.03 -0.03 0.00 1.07 0.00 0.00 27.48 29.02 3h6p h GLN 60 CO 0.03 0.88 0.35 0.00 -2.65 0.00 0.00 178.83 177.45 3h6p h ALA 61 N 0.81 0.71 -0.64 3.38 0.00 -0.70 -1.37 119.26 121.45 3h6p h ALA 61 Ca 0.09 -0.03 -0.07 0.00 0.00 0.00 0.00 54.91 54.90 3h6p h ALA 61 Cb 0.64 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 18.21 3h6p h ALA 61 CO 0.04 0.10 0.14 -0.07 0.00 0.00 0.00 179.25 179.45 3h6p h LEU 62 N 0.71 0.99 0.04 0.00 4.07 -1.07 -0.04 115.31 120.00 3h6p h LEU 62 Ca 0.21 -0.24 -0.00 0.00 0.08 0.00 0.00 57.88 57.93 3h6p h LEU 62 Cb -0.03 -0.26 0.00 0.00 1.08 0.00 0.00 40.66 41.44 3h6p h LEU 62 CO -0.07 0.98 -0.02 -0.33 -1.08 0.00 0.00 178.44 177.92 3h6p h GLU 63 N 0.96 -0.05 -0.88 1.13 5.08 -1.14 -0.42 114.58 119.26 3h6p h GLU 63 Ca 0.20 0.00 0.01 0.00 -1.00 0.00 0.00 59.36 58.58 3h6p h GLU 63 Cb 0.39 0.01 -0.05 0.00 0.50 0.00 0.00 28.75 29.61 3h6p h GLU 63 CO 0.01 0.00 0.58 -0.44 -1.00 0.00 0.00 179.01 178.16 3h6p h ASP 64 N -0.09 0.99 0.30 1.42 3.32 -1.06 -0.62 116.42 120.69 3h6p h ASP 64 Ca -0.01 -0.02 -0.01 0.00 0.02 0.00 0.00 57.03 57.01 3h6p h ASP 64 Cb 0.07 -0.24 0.00 0.00 0.22 0.00 0.00 39.33 39.39 3h6p h ASP 64 CO 0.01 0.71 -0.15 0.25 -1.72 0.00 0.00 179.24 178.34 3h6p h LEU 65 N 1.17 -0.34 -0.71 1.55 5.85 -0.73 -1.92 115.31 120.17 3h6p h LEU 65 Ca 0.33 -0.09 -0.04 0.00 0.84 0.00 0.00 57.88 58.92 3h6p h LEU 65 Cb -0.10 0.09 -0.03 0.00 0.37 0.00 0.00 40.66 40.98 3h6p h LEU 65 CO -0.08 -0.12 0.28 0.58 -0.34 0.00 0.00 178.44 178.76 3h6p h VAL 66 N -0.56 1.25 -0.64 1.05 2.07 -0.94 -1.73 116.25 116.74 3h6p h VAL 66 Ca -0.04 -0.77 -0.07 0.00 0.82 0.00 0.00 66.70 66.64 3h6p h VAL 66 Cb 0.41 0.43 -0.03 0.00 -1.52 0.00 0.00 31.29 30.59 3h6p h VAL 66 CO 0.07 0.31 0.14 0.03 0.02 0.00 0.00 177.57 178.14 3h6p h ARG 67 N 1.01 1.04 -0.82 1.57 3.08 -1.11 -1.69 114.38 117.45 3h6p h ARG 67 Ca 0.24 -0.26 -0.03 0.00 0.07 0.00 0.00 59.98 60.00 3h6p h ARG 67 Cb 0.21 -0.13 -0.04 0.00 0.08 0.00 0.00 29.97 30.09 3h6p h ARG 67 CO -0.02 0.94 0.39 0.00 -1.07 0.00 0.00 179.97 180.21 3h6p h ALA 68 N 1.05 1.06 -0.36 0.04 0.00 -1.21 -1.82 119.26 118.03 3h6p h ALA 68 Ca 0.20 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 3h6p h ALA 68 Cb 0.38 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 3h6p h ALA 68 CO 0.00 0.63 0.17 -0.92 0.00 0.00 0.00 179.25 179.14 3h6p h TYR 69 N 1.17 0.52 -0.49 0.00 3.20 -1.01 -0.41 116.97 119.95 3h6p h TYR 69 Ca 0.28 -0.02 -0.03 0.00 3.14 0.00 0.00 58.73 62.10 3h6p h TYR 69 Cb 0.13 -0.16 -0.02 0.00 1.54 0.00 0.00 36.73 38.22 3h6p h TYR 69 CO 0.01 0.44 0.17 1.96 -1.64 0.00 0.00 178.16 179.11 3h6p h GLN 70 N 0.44 0.71 -0.25 1.82 4.20 -1.23 -1.01 115.11 119.78 3h6p h GLN 70 Ca 0.12 -0.11 -0.09 0.00 0.06 0.00 0.00 58.65 58.63 3h6p h GLN 70 Cb 0.12 -0.13 -0.01 0.00 0.30 0.00 0.00 27.48 27.77 3h6p h GLN 70 CO -0.02 0.60 -0.19 0.77 -0.67 0.00 0.00 178.83 179.33 3h6p h SER 71 N 0.70 0.61 -0.52 1.46 0.02 -1.03 -1.67 113.55 113.12 3h6p h SER 71 Ca 0.17 -0.45 0.03 0.00 -0.84 0.00 0.00 61.79 60.70 3h6p h SER 71 Cb 0.18 -0.17 -0.04 0.00 0.14 0.00 0.00 62.40 62.51 3h6p h SER 71 CO -0.01 0.93 0.28 0.24 -1.14 0.00 0.00 176.83 177.13 3h6p h MET 72 N 0.30 0.54 -0.00 3.45 2.86 -0.82 -3.25 114.93 118.01 3h6p h MET 72 Ca 0.05 -0.03 0.00 0.00 -2.06 0.00 0.00 59.70 57.66 3h6p h MET 72 Cb 0.73 -0.12 0.00 0.00 0.06 0.00 0.00 31.60 32.27 3h6p h MET 72 CO 0.05 0.36 -0.75 -1.13 1.06 0.00 0.00 176.91 176.50 3h6p n SER 73 N -4.84 0.99 0.00 1.22 3.41 -0.41 -5.10 113.62 108.89 3h6p n SER 73 Ca 0.04 -0.85 0.00 0.00 -0.26 0.00 0.00 58.87 57.80 3h6p n SER 73 Cb 0.11 0.68 0.00 0.00 -0.26 0.00 0.00 64.21 64.73 3h6p n SER 73 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49