#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2gut n ALA 3 N 0.00 -2.73 -0.44 4.61 0.00 -1.26 -5.07 120.51 115.62 2gut n ALA 3 Ca 0.00 1.03 0.00 0.00 0.00 0.00 0.00 53.44 54.47 2gut n ALA 3 Cb 0.00 -2.28 0.00 0.00 0.00 0.00 0.00 19.45 17.17 2gut n ALA 3 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 2gut n MET 4 N 1.47 0.00 0.00 0.00 2.00 -1.26 -5.17 117.12 114.16 2gut n MET 4 Ca -0.14 0.00 0.00 0.00 0.00 0.00 0.00 57.70 57.56 2gut n MET 4 Cb 0.21 0.00 0.00 0.00 0.00 0.00 0.00 33.22 33.43 2gut n MET 4 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 2gut n GLY 5 N 3.65 0.39 2.49 3.03 0.00 -1.26 -5.13 105.19 108.37 2gut n GLY 5 Ca 0.00 0.38 -0.05 0.00 0.00 0.00 0.00 46.02 46.35 2gut n GLY 5 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2gut n GLN 6 N 0.00 -4.12 -3.42 1.61 1.13 -1.26 -5.04 117.38 106.27 2gut n GLN 6 Ca 0.00 3.16 -0.23 0.00 -1.94 0.00 0.00 57.00 57.99 2gut n GLN 6 Cb 0.00 -4.71 -0.10 0.00 0.11 0.00 0.00 30.24 25.53 2gut n GLN 6 CO 0.00 0.00 0.00 -1.21 -1.44 0.00 0.00 177.06 174.41 2gut s GLU 7 N -0.76 0.52 0.00 -1.09 2.02 -1.26 -4.98 118.70 113.15 2gut s GLU 7 Ca -0.25 -0.92 0.00 0.00 0.02 0.00 0.00 54.97 53.82 2gut s GLU 7 Cb 0.02 -0.98 0.00 0.00 0.10 0.00 0.00 34.13 33.26 2gut s GLU 7 CO 0.72 -1.16 0.00 2.41 0.02 0.00 0.00 175.26 177.25 2gut n THR 8 N 4.40 0.00 -2.46 3.63 -1.04 -1.26 -5.00 114.28 112.56 2gut n THR 8 Ca 0.08 0.00 -0.41 0.00 -2.04 0.00 0.00 64.05 61.68 2gut n THR 8 Cb 0.42 0.00 0.01 0.00 -1.82 0.00 0.00 70.33 68.94 2gut n THR 8 CO 0.00 0.00 0.00 0.47 -0.64 0.00 0.00 175.07 174.90 2gut n ASP 9 N -2.10 7.01 0.00 8.00 8.00 -1.26 -4.68 116.55 131.52 2gut n ASP 9 Ca 0.00 -3.37 0.12 0.00 0.71 0.00 0.00 54.79 52.26 2gut n ASP 9 Cb 0.00 -1.30 0.63 0.00 -0.02 0.00 0.00 41.12 40.42 2gut n ASP 9 CO 0.00 0.00 0.00 -2.67 -0.39 0.00 0.00 177.20 174.14 2gut n TRP 10 N 1.44 0.00 0.96 1.24 4.27 -1.26 -2.74 117.44 121.35 2gut n TRP 10 Ca 0.46 0.00 0.06 0.00 -3.89 0.00 0.00 57.50 54.14 2gut n TRP 10 Cb 0.29 -0.27 0.19 0.00 -1.36 0.00 0.00 31.31 30.15 2gut n TRP 10 CO 0.00 0.00 0.00 0.54 -2.29 0.00 0.00 177.69 175.94 2gut n ARG 11 N -1.27 1.78 -3.00 -2.67 1.74 -1.26 -4.42 116.66 107.56 2gut n ARG 11 Ca 0.12 -1.21 -0.38 0.00 -0.77 0.00 0.00 57.85 55.62 2gut n ARG 11 Cb 0.19 -1.29 -0.06 0.00 -1.02 0.00 0.00 32.46 30.29 2gut n ARG 11 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 2gut s SER 12 N -1.09 7.25 0.14 0.55 0.15 -1.11 -4.98 113.70 114.61 2gut s SER 12 Ca 0.24 1.59 -0.19 0.00 0.70 0.00 0.00 55.95 58.30 2gut s SER 12 Cb 0.13 -2.48 0.02 0.00 -1.71 0.00 0.00 66.02 61.98 2gut s SER 12 CO 0.17 0.09 1.70 0.74 1.20 0.00 0.00 173.24 177.14 2gut h THR 13 N 2.97 0.75 -0.29 6.45 2.02 -1.92 -2.33 112.91 120.56 2gut h THR 13 Ca -0.47 -0.01 0.06 0.00 0.77 0.00 0.00 66.41 66.76 2gut h THR 13 Cb 1.20 0.72 -0.06 0.00 -1.74 0.00 0.00 68.15 68.27 2gut h THR 13 CO 0.65 0.01 -0.12 0.00 0.37 0.00 0.00 175.52 176.43 2gut h ALA 14 N 1.26 0.12 0.03 6.16 0.00 -1.97 0.49 119.26 125.35 2gut h ALA 14 Ca 0.13 0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.15 2gut h ALA 14 Cb 0.19 0.30 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 2gut h ALA 14 CO -0.26 -0.51 -0.08 0.35 0.00 0.00 0.00 179.25 178.74 2gut h PHE 15 N -0.07 -0.24 -0.48 0.00 3.57 -1.77 0.17 116.94 118.11 2gut h PHE 15 Ca 0.15 0.01 0.08 0.00 3.53 0.00 0.00 57.97 61.74 2gut h PHE 15 Cb 0.29 0.10 -0.07 0.00 2.79 0.00 0.00 35.95 39.07 2gut h PHE 15 CO -0.32 -0.10 0.09 -0.09 -2.23 0.00 0.00 178.31 175.66 2gut h ARG 16 N -0.12 0.21 -0.56 1.11 2.43 -1.34 -1.78 114.38 114.33 2gut h ARG 16 Ca -0.00 -0.01 0.11 0.00 -0.81 0.00 0.00 59.98 59.27 2gut h ARG 16 Cb 0.12 -0.05 -0.09 0.00 -0.42 0.00 0.00 29.97 29.53 2gut h ARG 16 CO -0.04 0.14 -0.00 0.37 -1.51 0.00 0.00 179.97 178.93 2gut h GLN 17 N 0.22 0.11 0.33 0.20 -0.00 0.22 0.78 115.11 116.97 2gut h GLN 17 Ca 0.24 -0.01 -0.00 0.00 -0.00 0.00 0.00 58.65 58.88 2gut h GLN 17 Cb 0.32 -0.03 -0.02 0.00 0.00 0.00 0.00 27.48 27.76 2gut h GLN 17 CO -0.32 0.07 -0.32 0.87 0.00 0.00 0.00 178.83 179.13 2gut h LYS 18 N 0.12 -0.65 -0.65 1.69 1.57 0.20 -2.43 116.57 116.42 2gut h LYS 18 Ca 0.28 0.04 0.10 0.00 -1.87 0.00 0.00 60.65 59.21 2gut h LYS 18 Cb 0.44 0.15 -0.07 0.00 0.08 0.00 0.00 32.23 32.83 2gut h LYS 18 CO -0.47 -0.43 0.27 -0.07 -0.57 0.00 0.00 179.45 178.17 2gut h LEU 19 N -0.67 0.29 -0.26 2.94 4.07 -0.89 -2.30 115.31 118.48 2gut h LEU 19 Ca -0.02 0.08 0.06 0.00 0.08 0.00 0.00 57.88 58.08 2gut h LEU 19 Cb 0.61 0.04 -0.08 0.00 1.08 0.00 0.00 40.66 42.31 2gut h LEU 19 CO -0.05 0.16 -0.35 0.58 -1.08 0.00 0.00 178.44 177.69 2gut h VAL 20 N 0.46 0.22 -0.46 1.22 2.07 -0.50 -0.70 116.25 118.55 2gut h VAL 20 Ca 0.33 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.92 2gut h VAL 20 Cb 0.40 0.22 -0.06 0.00 -1.52 0.00 0.00 31.29 30.33 2gut h VAL 20 CO -0.31 0.00 0.12 0.28 0.02 0.00 0.00 177.57 177.68 2gut h SER 21 N -0.35 0.06 -0.18 0.57 0.02 -0.97 -1.54 113.55 111.16 2gut h SER 21 Ca 0.12 0.07 0.05 0.00 -0.84 0.00 0.00 61.79 61.20 2gut h SER 21 Cb 0.56 0.08 -0.06 0.00 0.14 0.00 0.00 62.40 63.13 2gut h SER 21 CO -0.46 0.07 -0.20 1.56 -1.14 0.00 0.00 176.83 176.67 2gut h GLN 22 N 0.26 -0.21 -0.70 3.45 1.08 -0.78 0.26 115.11 118.47 2gut h GLN 22 Ca 0.22 0.01 0.06 0.00 -1.45 0.00 0.00 58.65 57.50 2gut h GLN 22 Cb 0.27 0.05 -0.04 0.00 -0.05 0.00 0.00 27.48 27.70 2gut h GLN 22 CO -0.27 -0.14 0.46 0.82 -0.95 0.00 0.00 178.83 178.75 2gut h ILE 23 N -0.22 1.02 -0.17 2.54 2.04 -0.66 0.14 117.51 122.20 2gut h ILE 23 Ca 0.12 -0.25 -0.18 0.00 1.00 0.00 0.00 64.86 65.55 2gut h ILE 23 Cb 0.40 0.22 -0.00 0.00 -0.74 0.00 0.00 36.82 36.70 2gut h ILE 23 CO -0.31 0.13 -0.62 -0.08 0.00 0.00 0.00 178.15 177.27 2gut h GLU 24 N 0.73 0.60 -0.10 2.37 4.22 -0.18 -2.33 114.58 119.89 2gut h GLU 24 Ca 0.30 -0.42 -0.06 0.00 0.08 0.00 0.00 59.36 59.26 2gut h GLU 24 Cb 0.25 0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.56 2gut h GLU 24 CO -0.10 1.03 -0.18 0.22 -2.18 0.00 0.00 179.01 177.81 2gut h ASP 25 N 0.45 0.34 -0.77 1.04 3.58 0.47 -2.41 116.42 119.12 2gut h ASP 25 Ca -0.01 -0.54 0.01 0.00 0.42 0.00 0.00 57.03 56.91 2gut h ASP 25 Cb 1.19 -0.10 -0.04 0.00 1.72 0.00 0.00 39.33 42.10 2gut h ASP 25 CO 0.12 0.82 0.51 0.00 -2.88 0.00 0.00 179.24 177.81 2gut h ALA 26 N 0.53 0.99 -0.29 -0.78 0.00 -0.80 -2.51 119.26 116.39 2gut h ALA 26 Ca 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 54.91 54.85 2gut h ALA 26 Cb 0.76 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 2gut h ALA 26 CO 0.04 0.38 0.12 1.98 0.00 0.00 0.00 179.25 181.77 2gut h MET 27 N 1.03 0.43 -0.05 0.00 4.05 -1.44 0.29 114.93 119.25 2gut h MET 27 Ca 0.29 -0.08 0.04 0.00 -0.28 0.00 0.00 59.70 59.67 2gut h MET 27 Cb -0.10 -0.07 -0.06 0.00 -0.80 0.00 0.00 31.60 30.57 2gut h MET 27 CO -0.07 0.44 -0.34 -0.09 0.23 0.00 0.00 176.91 177.09 2gut h ARG 28 N 0.33 -0.44 -0.15 0.39 2.43 -1.11 -0.52 114.38 115.30 2gut h ARG 28 Ca 0.10 0.03 -0.11 0.00 -0.81 0.00 0.00 59.98 59.19 2gut h ARG 28 Cb 0.17 0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 29.81 2gut h ARG 28 CO -0.01 -0.30 -0.39 0.87 -1.51 0.00 0.00 179.97 178.64 2gut h LYS 29 N -0.46 0.34 0.00 0.20 1.79 -1.41 -2.65 116.57 114.38 2gut h LYS 29 Ca 0.07 -0.16 -0.01 0.00 -2.18 0.00 0.00 60.65 58.38 2gut h LYS 29 Cb 0.57 -0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.21 2gut h LYS 29 CO -0.31 0.67 -0.04 0.00 -1.08 0.00 0.00 179.45 178.69 2gut h ALA 30 N 1.31 1.36 -4.89 3.86 0.00 0.47 -3.47 119.26 117.91 2gut h ALA 30 Ca 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.90 2gut h ALA 30 Cb 0.81 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.59 2gut h ALA 30 CO 0.06 0.05 -0.26 0.41 0.00 0.00 0.00 179.25 179.51 2gut n GLY 31 N -1.03 -1.16 3.36 0.00 0.00 -0.29 -4.48 105.19 101.59 2gut n GLY 31 Ca -0.02 0.78 -0.12 0.00 0.00 0.00 0.00 46.02 46.66 2gut n GLY 31 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 2gut n VAL 32 N -0.80 0.00 -3.22 1.61 0.24 -1.25 -4.92 118.33 109.99 2gut n VAL 32 Ca 0.06 -1.42 -0.23 0.00 -2.04 0.00 0.00 64.34 60.72 2gut n VAL 32 Cb 0.42 1.01 -0.07 0.00 -1.47 0.00 0.00 33.84 33.73 2gut n VAL 32 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2gut n ALA 33 N -0.75 2.05 -1.00 2.33 0.00 -1.26 -4.95 120.51 116.92 2gut n ALA 33 Ca -0.14 -2.96 0.00 0.00 0.00 0.00 0.00 53.44 50.33 2gut n ALA 33 Cb 0.56 -0.87 0.00 0.00 0.00 0.00 0.00 19.45 19.14 2gut n ALA 33 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.50 179.08 2gut n HIS 34 N 2.17 -1.93 -3.19 0.00 -0.00 -1.26 -4.96 115.22 106.04 2gut n HIS 34 Ca 0.24 0.00 -0.39 0.00 0.46 0.00 0.00 57.72 58.03 2gut n HIS 34 Cb 0.52 0.00 -0.05 0.00 -0.12 0.00 0.00 29.99 30.33 2gut n HIS 34 CO 0.00 0.00 0.00 -1.12 0.46 0.00 0.00 176.34 175.68 2gut s SER 35 N -1.92 6.89 0.00 0.26 0.01 -1.26 -4.68 113.70 113.01 2gut s SER 35 Ca 0.00 1.07 0.00 0.00 1.31 0.00 0.00 55.95 58.33 2gut s SER 35 Cb 0.00 -2.35 0.00 0.00 0.21 0.00 0.00 66.02 63.88 2gut s SER 35 CO 0.00 0.01 0.00 0.29 0.41 0.00 0.00 173.24 173.95 2gut n LYS 36 N 3.29 0.00 0.00 12.44 5.02 -1.26 -4.71 118.16 132.94 2gut n LYS 36 Ca -0.05 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.24 2gut n LYS 36 Cb 0.51 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.52 2gut n LYS 36 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 2gut n SER 37 N 2.77 0.00 -0.03 4.39 2.88 -1.26 -4.99 113.62 117.38 2gut n SER 37 Ca 0.00 0.00 -0.08 0.00 -1.33 0.00 0.00 58.87 57.46 2gut n SER 37 Cb 0.00 0.00 -0.02 0.00 -0.75 0.00 0.00 64.21 63.44 2gut n SER 37 CO 0.00 0.00 0.00 0.28 -1.23 0.00 0.00 175.04 174.09 2gut h SER 38 N 0.00 -0.66 -0.34 -3.46 0.02 -1.91 -0.28 113.55 106.92 2gut h SER 38 Ca 0.00 0.12 0.07 0.00 -0.84 0.00 0.00 61.79 61.15 2gut h SER 38 Cb 0.00 0.31 -0.08 0.00 0.14 0.00 0.00 62.40 62.77 2gut h SER 38 CO 0.00 -0.25 -0.25 0.11 -1.14 0.00 0.00 176.83 175.30 2gut h LYS 39 N -0.22 -0.20 -0.82 3.45 1.57 -1.94 0.39 116.57 118.80 2gut h LYS 39 Ca 0.13 0.01 0.05 0.00 -1.87 0.00 0.00 60.65 58.97 2gut h LYS 39 Cb 0.41 0.04 -0.05 0.00 0.08 0.00 0.00 32.23 32.72 2gut h LYS 39 CO -0.34 -0.13 0.53 -0.44 -0.57 0.00 0.00 179.45 178.50 2gut h ASP 40 N -0.21 0.83 -0.45 0.86 3.32 -1.78 -2.03 116.42 116.95 2gut h ASP 40 Ca 0.17 -0.00 -0.03 0.00 0.02 0.00 0.00 57.03 57.19 2gut h ASP 40 Cb 0.47 -0.18 -0.02 0.00 0.22 0.00 0.00 39.33 39.82 2gut h ASP 40 CO -0.46 0.55 0.18 0.24 -1.72 0.00 0.00 179.24 178.03 2gut h MET 41 N 0.95 0.68 0.04 3.56 2.86 0.77 -2.54 114.93 121.25 2gut h MET 41 Ca 0.34 -0.12 0.02 0.00 -2.06 0.00 0.00 59.70 57.87 2gut h MET 41 Cb 0.14 -0.11 -0.02 0.00 0.06 0.00 0.00 31.60 31.67 2gut h MET 41 CO -0.11 0.62 -0.14 1.49 1.06 0.00 0.00 176.91 179.83 2gut h GLU 42 N 0.59 -0.24 -0.57 1.72 4.22 -0.35 -1.68 114.58 118.26 2gut h GLU 42 Ca 0.15 0.02 0.10 0.00 0.08 0.00 0.00 59.36 59.71 2gut h GLU 42 Cb 0.19 0.05 -0.08 0.00 0.50 0.00 0.00 28.75 29.42 2gut h GLU 42 CO -0.01 -0.16 0.15 1.03 -2.18 0.00 0.00 179.01 177.84 2gut h SER 43 N -0.25 0.08 -0.94 1.04 0.87 -1.37 -0.40 113.55 112.57 2gut h SER 43 Ca 0.04 0.09 0.04 0.00 -1.23 0.00 0.00 61.79 60.73 2gut h SER 43 Cb 0.29 0.11 -0.06 0.00 -0.44 0.00 0.00 62.40 62.31 2gut h SER 43 CO -0.11 0.05 0.61 -0.74 -0.53 0.00 0.00 176.83 176.12 2gut h HIS 44 N 0.30 1.13 -0.51 2.24 -0.00 -1.06 -2.19 115.15 115.06 2gut h HIS 44 Ca 0.29 0.03 -0.03 0.00 -0.00 0.00 0.00 60.37 60.67 2gut h HIS 44 Cb 0.40 -0.38 -0.02 0.00 -0.00 0.00 0.00 27.41 27.41 2gut h HIS 44 CO -0.22 0.65 0.22 0.28 -0.00 0.00 0.00 177.93 178.86 2gut h VAL 45 N 1.16 1.21 0.05 5.26 2.07 -0.17 0.27 116.25 126.10 2gut h VAL 45 Ca 0.38 -0.64 0.01 0.00 0.82 0.00 0.00 66.70 67.27 2gut h VAL 45 Cb 0.04 0.68 -0.02 0.00 -1.52 0.00 0.00 31.29 30.47 2gut h VAL 45 CO -0.12 0.24 -0.11 0.15 0.02 0.00 0.00 177.57 177.75 2gut h PHE 46 N 0.69 -0.28 0.00 1.57 3.04 -0.73 0.30 116.94 121.52 2gut h PHE 46 Ca 0.17 0.01 0.00 0.00 3.98 0.00 0.00 57.97 62.13 2gut h PHE 46 Cb 0.18 0.12 0.00 0.00 2.56 0.00 0.00 35.95 38.81 2gut h PHE 46 CO 0.00 -0.17 0.00 -0.07 -2.02 0.00 0.00 178.31 176.05 2gut h LEU 47 N -0.22 0.00 0.00 0.59 3.38 -1.35 -2.22 115.31 115.50 2gut h LEU 47 Ca 0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.99 2gut h LEU 47 Cb 0.24 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.99 2gut h LEU 47 CO -0.07 0.00 -0.68 1.17 0.09 0.00 0.00 178.44 178.94 2gut n LYS 48 N -2.85 0.15 -3.67 1.13 4.81 0.07 -4.88 118.16 112.92 2gut n LYS 48 Ca 0.01 0.02 -0.35 0.00 -0.87 0.00 0.00 58.31 57.12 2gut n LYS 48 Cb 0.28 -1.57 -0.05 0.00 0.02 0.00 0.00 35.03 33.70 2gut n LYS 48 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 2gut s ALA 49 N -3.09 3.79 -0.13 3.14 0.00 0.95 -5.00 121.76 121.42 2gut s ALA 49 Ca 0.08 -0.46 0.19 0.00 0.00 0.00 0.00 51.96 51.76 2gut s ALA 49 Cb 0.16 -2.17 -0.18 0.00 0.00 0.00 0.00 23.12 20.92 2gut s ALA 49 CO 0.74 0.60 0.66 1.63 0.00 0.00 0.00 175.76 179.38 2gut n LYS 50 N 1.15 0.64 -4.04 0.00 5.02 -1.26 -4.94 118.16 114.73 2gut n LYS 50 Ca -0.11 0.07 -0.10 0.00 -2.02 0.00 0.00 58.31 56.15 2gut n LYS 50 Cb 0.53 -1.70 -0.06 0.00 -0.02 0.00 0.00 35.03 33.78 2gut n LYS 50 CO 0.00 0.00 0.00 0.95 -0.52 0.00 0.00 177.40 177.83 2gut s THR 51 N -3.06 0.00 0.60 -0.18 -4.23 -1.26 -5.01 115.64 102.49 2gut s THR 51 Ca -0.05 -1.52 0.29 0.00 -1.18 0.00 0.00 61.69 59.24 2gut s THR 51 Cb 0.10 -2.33 0.36 0.00 1.34 0.00 0.00 72.50 71.97 2gut s THR 51 CO 0.83 0.00 2.06 0.08 -0.54 0.00 0.00 174.62 177.05 2gut h ARG 52 N 2.28 0.00 0.14 3.99 0.11 -1.94 -2.14 114.38 116.82 2gut h ARG 52 Ca -0.28 0.00 -0.01 0.00 0.10 0.00 0.00 59.98 59.79 2gut h ARG 52 Cb 1.25 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.33 2gut h ARG 52 CO 0.39 0.00 -0.07 -0.44 0.10 0.00 0.00 179.97 179.95 2gut h ASP 53 N 0.00 -0.16 -0.98 0.08 3.32 -1.97 -1.17 116.42 115.54 2gut h ASP 53 Ca 0.10 -0.35 0.21 0.00 0.02 0.00 0.00 57.03 57.01 2gut h ASP 53 Cb 0.62 0.04 -0.09 0.00 0.22 0.00 0.00 39.33 40.12 2gut h ASP 53 CO -0.00 0.44 0.62 -0.08 -1.72 0.00 0.00 179.24 178.50 2gut h GLU 54 N -0.93 0.56 0.22 3.56 4.81 -1.80 0.25 114.58 121.25 2gut h GLU 54 Ca -0.02 -0.03 -0.01 0.00 -0.13 0.00 0.00 59.36 59.17 2gut h GLU 54 Cb 0.49 -0.13 0.00 0.00 0.63 0.00 0.00 28.75 29.75 2gut h GLU 54 CO 0.03 0.37 -0.10 -0.92 -0.73 0.00 0.00 179.01 177.65 2gut h TYR 55 N 0.57 -0.27 -0.99 0.92 3.20 -1.51 -2.37 116.97 116.53 2gut h TYR 55 Ca 0.54 -0.01 0.28 0.00 3.14 0.00 0.00 58.73 62.68 2gut h TYR 55 Cb 1.11 0.09 -0.05 0.00 1.54 0.00 0.00 36.73 39.42 2gut h TYR 55 CO -0.00 -0.17 0.70 -0.07 -1.64 0.00 0.00 178.16 176.97 2gut h LEU 56 N -1.02 0.09 0.14 2.82 3.38 -0.87 0.21 115.31 120.06 2gut h LEU 56 Ca -0.03 0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.95 2gut h LEU 56 Cb 0.22 -0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.97 2gut h LEU 56 CO 0.05 0.02 -0.07 -1.28 0.09 0.00 0.00 178.44 177.25 2gut h SER 57 N 0.08 -0.16 -0.58 -0.43 0.87 -0.57 -2.32 113.55 110.44 2gut h SER 57 Ca 0.48 -0.38 0.02 0.00 -1.23 0.00 0.00 61.79 60.69 2gut h SER 57 Cb 1.78 0.04 -0.03 0.00 -0.44 0.00 0.00 62.40 63.75 2gut h SER 57 CO -0.05 0.41 0.37 -0.07 -0.53 0.00 0.00 176.83 176.95 2gut h LEU 58 N -0.86 0.61 0.77 2.23 3.38 -0.68 -1.41 115.31 119.37 2gut h LEU 58 Ca -0.02 -0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.91 2gut h LEU 58 Cb 0.53 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 41.14 2gut h LEU 58 CO 0.03 0.44 -0.43 0.58 0.09 0.00 0.00 178.44 179.15 2gut h VAL 59 N 0.74 0.14 -0.27 1.22 2.07 -0.73 -1.88 116.25 117.53 2gut h VAL 59 Ca 0.23 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.81 2gut h VAL 59 Cb -0.02 0.14 -0.08 0.00 -1.52 0.00 0.00 31.29 29.81 2gut h VAL 59 CO -0.08 0.00 -0.28 0.00 0.02 0.00 0.00 177.57 177.23 2gut h ALA 60 N -0.94 -0.17 -0.90 1.67 0.00 -1.31 -0.49 119.26 117.11 2gut h ALA 60 Ca -0.10 0.08 0.19 0.00 0.00 0.00 0.00 54.91 55.07 2gut h ALA 60 Cb 0.88 0.58 -0.11 0.00 0.00 0.00 0.00 17.79 19.13 2gut h ALA 60 CO 0.14 -0.70 0.46 -0.09 0.00 0.00 0.00 179.25 179.05 2gut h ARG 61 N -0.27 0.54 0.51 0.00 1.12 -1.19 0.23 114.38 115.31 2gut h ARG 61 Ca 0.14 -0.03 -0.02 0.00 -1.11 0.00 0.00 59.98 58.96 2gut h ARG 61 Cb 0.50 -0.12 0.00 0.00 -0.01 0.00 0.00 29.97 30.34 2gut h ARG 61 CO -0.43 0.36 -0.24 1.25 -3.11 0.00 0.00 179.97 177.79 2gut h LEU 62 N 0.56 -0.58 0.07 3.80 6.46 -0.28 -1.60 115.31 123.74 2gut h LEU 62 Ca 0.53 -0.04 0.02 0.00 -0.12 0.00 0.00 57.88 58.27 2gut h LEU 62 Cb 0.89 0.15 -0.03 0.00 -0.73 0.00 0.00 40.66 40.94 2gut h LEU 62 CO -0.44 -0.31 -0.18 0.40 -0.62 0.00 0.00 178.44 177.29 2gut h ILE 63 N -0.83 0.59 -0.91 4.05 2.04 -0.43 -1.98 117.51 120.04 2gut h ILE 63 Ca -0.07 0.00 0.17 0.00 1.00 0.00 0.00 64.86 65.96 2gut h ILE 63 Cb 0.59 0.59 -0.10 0.00 -0.74 0.00 0.00 36.82 37.15 2gut h ILE 63 CO 0.11 0.00 0.50 0.40 0.00 0.00 0.00 178.15 179.16 2gut h ILE 64 N -0.33 0.69 -0.59 -0.67 2.04 -0.60 0.13 117.51 118.18 2gut h ILE 64 Ca 0.03 -0.22 -0.04 0.00 1.00 0.00 0.00 64.86 65.63 2gut h ILE 64 Cb 0.36 -0.02 -0.03 0.00 -0.74 0.00 0.00 36.82 36.40 2gut h ILE 64 CO -0.12 0.12 0.22 -0.74 0.00 0.00 0.00 178.15 177.63 2gut h HIS 65 N 0.65 0.88 -0.13 1.37 2.76 -0.67 -1.82 115.15 118.19 2gut h HIS 65 Ca 0.52 -0.06 -0.03 0.00 -2.20 0.00 0.00 60.37 58.61 2gut h HIS 65 Cb 0.79 -0.27 -0.00 0.00 1.55 0.00 0.00 27.41 29.48 2gut h HIS 65 CO -0.06 0.69 -0.03 0.74 -1.30 0.00 0.00 177.93 177.97 2gut h PHE 66 N 0.85 0.28 -0.89 5.26 0.04 -0.08 -2.38 116.94 120.02 2gut h PHE 66 Ca 0.20 -0.06 0.03 0.00 2.80 0.00 0.00 57.97 60.94 2gut h PHE 66 Cb 0.19 -0.07 -0.05 0.00 2.20 0.00 0.00 35.95 38.23 2gut h PHE 66 CO 0.01 0.53 0.58 0.00 -0.60 0.00 0.00 178.31 178.83 2gut h ARG 67 N -0.06 1.10 -0.09 1.51 3.08 -1.04 -2.42 114.38 116.45 2gut h ARG 67 Ca 0.03 -0.07 -0.00 0.00 0.07 0.00 0.00 59.98 60.02 2gut h ARG 67 Cb 0.44 -0.25 -0.00 0.00 0.08 0.00 0.00 29.97 30.24 2gut h ARG 67 CO 0.01 0.73 0.05 -0.44 -1.07 0.00 0.00 179.97 179.25 2gut h ASP 68 N 1.13 0.12 -0.48 7.04 5.19 -1.27 -2.44 116.42 125.70 2gut h ASP 68 Ca 0.35 -0.06 0.09 0.00 -0.62 0.00 0.00 57.03 56.79 2gut h ASP 68 Cb -0.02 -0.03 -0.07 0.00 0.18 0.00 0.00 39.33 39.39 2gut h ASP 68 CO -0.11 0.14 0.05 0.40 -3.12 0.00 0.00 179.24 176.61 2gut h ILE 69 N 0.08 0.68 0.13 0.35 2.04 -1.06 0.25 117.51 119.98 2gut h ILE 69 Ca 0.03 -0.06 0.02 0.00 1.00 0.00 0.00 64.86 65.85 2gut h ILE 69 Cb 0.05 0.49 -0.03 0.00 -0.74 0.00 0.00 36.82 36.59 2gut h ILE 69 CO -0.01 0.03 -0.26 -0.74 0.00 0.00 0.00 178.15 177.17 2gut h HIS 70 N 0.18 -0.70 0.00 1.37 2.76 -1.26 -1.45 115.15 116.04 2gut h HIS 70 Ca 0.24 0.01 -0.02 0.00 -2.20 0.00 0.00 60.37 58.41 2gut h HIS 70 Cb 0.35 0.29 -0.00 0.00 1.55 0.00 0.00 27.41 29.60 2gut h HIS 70 CO -0.26 -0.37 -0.10 -0.97 -1.30 0.00 0.00 177.93 174.93 2gut h ASN 71 N -0.48 0.00 -7.09 3.26 -0.73 -0.94 -3.45 115.58 106.14 2gut h ASN 71 Ca 0.03 0.00 -0.61 0.00 1.87 0.00 0.00 56.30 57.58 2gut h ASN 71 Cb 0.50 0.00 -0.35 0.00 0.27 0.00 0.00 38.32 38.74 2gut h ASN 71 CO -0.14 0.10 -0.90 2.29 -0.37 0.00 0.00 177.43 178.42 2gut n LYS 72 N -3.99 -0.75 -0.06 6.67 2.85 0.84 -4.82 118.16 118.89 2gut n LYS 72 Ca -0.02 0.13 -0.03 0.00 -1.05 0.00 0.00 58.31 57.33 2gut n LYS 72 Cb 0.19 -4.43 -0.01 0.00 -0.65 0.00 0.00 35.03 30.13 2gut n LYS 72 CO 0.00 0.00 0.00 -0.22 -0.05 0.00 0.00 177.40 177.13 2gut h LYS 73 N -0.98 0.00 0.00 -1.58 3.64 -1.87 -3.44 116.57 112.33 2gut h LYS 73 Ca -0.59 0.00 -0.36 0.00 -1.27 0.00 0.00 60.65 58.43 2gut h LYS 73 Cb 1.36 0.00 -0.07 0.00 -0.41 0.00 0.00 32.23 33.11 2gut h LYS 73 CO 0.85 0.00 -2.36 0.43 -2.27 0.00 0.00 179.45 176.10 2gut n SER 74 N -4.39 1.78 -3.70 4.20 7.64 -1.26 -4.94 113.62 112.96 2gut n SER 74 Ca -0.05 -0.11 -0.23 0.00 1.01 0.00 0.00 58.87 59.49 2gut n SER 74 Cb 0.19 -0.12 -0.18 0.00 -1.01 0.00 0.00 64.21 63.09 2gut n SER 74 CO 0.00 0.00 0.00 -1.58 -3.01 0.00 0.00 175.04 170.45 2gut s GLN 75 N -2.48 0.23 0.42 1.43 -0.44 -1.26 -5.15 119.66 112.42 2gut s GLN 75 Ca -0.28 0.12 0.05 0.00 -2.50 0.00 0.00 55.36 52.75 2gut s GLN 75 Cb 0.08 -1.08 -0.06 0.00 -1.64 0.00 0.00 33.01 30.31 2gut s GLN 75 CO 0.60 -0.42 0.02 0.00 0.50 0.00 0.00 175.29 175.99 2gut s ALA 76 N 2.07 3.29 0.00 1.58 0.00 -1.26 -3.48 121.76 123.95 2gut s ALA 76 Ca 0.04 -1.81 0.00 0.00 0.00 0.00 0.00 51.96 50.19 2gut s ALA 76 Cb -0.13 0.21 0.00 0.00 0.00 0.00 0.00 23.12 23.20 2gut s ALA 76 CO -0.05 -0.13 0.00 0.45 0.00 0.00 0.00 175.76 176.03 2gut n SER 77 N -1.02 0.00 0.00 0.00 2.88 -1.26 -4.98 113.62 109.24 2gut n SER 77 Ca -0.08 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.46 2gut n SER 77 Cb 0.67 0.06 0.00 0.00 -0.75 0.00 0.00 64.21 64.19 2gut n SER 77 CO 0.00 0.00 0.00 1.33 -1.23 0.00 0.00 175.04 175.14