#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 -3.67 -0.44 4.61 0.00 -1.26 -5.06 120.51 114.69 2gut n ALA 3 Ca 0.00 2.25 0.00 0.00 0.00 0.00 0.00 53.44 55.69 2gut n ALA 3 Cb 0.00 -4.39 0.00 0.00 0.00 0.00 0.00 19.45 15.06 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 1.55 0.00 -0.16 0.00 2.00 -1.26 -5.17 117.12 114.08 2gut n MET 4 Ca -0.39 0.00 0.00 0.00 0.00 0.00 0.00 57.70 57.31 2gut n MET 4 Cb 0.60 0.00 0.00 0.00 0.00 0.00 0.00 33.22 33.82 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 1.62 0.14 2.72 3.03 0.00 -1.26 -5.09 105.19 106.35 2gut n GLY 5 Ca 0.00 -1.02 -0.08 0.00 0.00 0.00 0.00 46.02 44.92 2gut n GLY 5 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 2gut n GLN 6 N 2.35 0.71 -3.65 1.61 -0.06 -1.26 -5.15 117.38 111.94 2gut n GLN 6 Ca 0.00 -1.88 -0.07 0.00 -2.00 0.00 0.00 57.00 53.05 2gut n GLN 6 Cb 0.00 -1.46 -0.02 0.00 -4.06 0.00 0.00 30.24 24.70 2gut n GLN 6 CO 0.00 0.00 0.00 -1.21 -0.20 0.00 0.00 177.06 175.65 2gut s GLU 7 N 0.65 1.25 -0.34 3.69 8.01 -1.26 -5.06 118.70 125.63 2gut s GLU 7 Ca 0.32 -0.61 0.06 0.00 0.01 0.00 0.00 54.97 54.75 2gut s GLU 7 Cb 0.17 0.48 0.46 0.00 -4.31 0.00 0.00 34.13 30.93 2gut s GLU 7 CO -0.20 -0.56 1.34 0.25 0.01 0.00 0.00 175.26 176.10 2gut n THR 8 N -0.40 2.68 -3.12 3.63 -2.24 -1.26 -4.76 114.28 108.82 2gut n THR 8 Ca -0.08 -3.87 -0.18 0.00 -2.27 0.00 0.00 64.05 57.64 2gut n THR 8 Cb 0.61 -1.04 -0.03 0.00 -2.10 0.00 0.00 70.33 67.78 2gut n THR 8 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 2gut n ASP 9 N -0.79 0.12 0.00 3.42 5.68 -1.26 -4.92 116.55 118.80 2gut n ASP 9 Ca 0.45 -3.00 0.09 0.00 -0.50 0.00 0.00 54.79 51.83 2gut n ASP 9 Cb 0.91 -0.24 0.43 0.00 -1.14 0.00 0.00 41.12 41.07 2gut n ASP 9 CO 0.00 0.00 0.00 -2.67 -1.33 0.00 0.00 177.20 173.20 2gut n TRP 10 N 0.70 0.00 0.75 2.11 4.27 -1.26 -2.26 117.44 121.75 2gut n TRP 10 Ca 0.21 0.00 0.13 0.00 -3.89 0.00 0.00 57.50 53.95 2gut n TRP 10 Cb 0.62 -0.43 0.36 0.00 -1.36 0.00 0.00 31.31 30.50 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 -1.43 0.17 -1.71 -2.67 1.74 -1.26 -4.14 116.66 107.36 2gut n ARG 11 Ca 0.06 0.10 -0.39 0.00 -0.77 0.00 0.00 57.85 56.84 2gut n ARG 11 Cb 0.20 -1.66 0.03 0.00 -1.02 0.00 0.00 32.46 30.01 2gut n ARG 11 CO 0.00 0.00 0.00 -1.13 -1.52 0.00 0.00 177.63 174.98 2gut n SER 12 N -1.93 2.42 -0.11 0.55 3.41 -0.96 -4.83 113.62 112.16 2gut n SER 12 Ca 0.05 1.01 -0.05 0.00 -0.26 0.00 0.00 58.87 59.62 2gut n SER 12 Cb 0.40 -1.53 0.03 0.00 -0.26 0.00 0.00 64.21 62.85 2gut n SER 12 CO 0.00 0.00 0.00 0.74 -0.16 0.00 0.00 175.04 175.62 2gut h THR 13 N 1.58 0.81 -0.28 6.66 2.02 -1.91 -2.37 112.91 119.42 2gut h THR 13 Ca -0.49 -0.07 0.06 0.00 0.77 0.00 0.00 66.41 66.67 2gut h THR 13 Cb 1.31 0.58 -0.06 0.00 -1.74 0.00 0.00 68.15 68.25 2gut h THR 13 CO 0.57 0.04 -0.08 0.00 0.37 0.00 0.00 175.52 176.42 2gut h ALA 14 N 1.29 0.17 0.06 6.16 0.00 -1.96 0.49 119.26 125.47 2gut h ALA 14 Ca 0.18 0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.20 2gut h ALA 14 Cb 0.22 0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 2gut h ALA 14 CO -0.24 -0.48 -0.13 0.35 0.00 0.00 0.00 179.25 178.76 2gut h PHE 15 N -0.02 -0.36 -0.54 0.00 3.04 -1.75 0.19 116.94 117.50 2gut h PHE 15 Ca 0.14 0.01 0.08 0.00 3.98 0.00 0.00 57.97 62.18 2gut h PHE 15 Cb 0.23 0.15 -0.07 0.00 2.56 0.00 0.00 35.95 38.82 2gut h PHE 15 CO -0.28 -0.15 0.17 -0.09 -2.02 0.00 0.00 178.31 175.94 2gut h ARG 16 N -0.20 0.33 0.14 1.11 2.43 -1.36 -1.68 114.38 115.15 2gut h ARG 16 Ca -0.01 -0.02 0.01 0.00 -0.81 0.00 0.00 59.98 59.16 2gut h ARG 16 Cb 0.19 -0.07 -0.05 0.00 -0.42 0.00 0.00 29.97 29.62 2gut h ARG 16 CO -0.05 0.22 -0.51 0.37 -1.51 0.00 0.00 179.97 178.48 2gut h GLN 17 N 0.34 -0.73 -0.49 0.20 -0.00 0.23 0.28 115.11 114.93 2gut h GLN 17 Ca 0.27 0.05 0.10 0.00 -0.00 0.00 0.00 58.65 59.07 2gut h GLN 17 Cb 0.33 0.17 -0.08 0.00 0.00 0.00 0.00 27.48 27.89 2gut h GLN 17 CO -0.30 -0.48 -0.02 0.87 0.00 0.00 0.00 178.83 178.90 2gut h LYS 18 N -0.75 0.09 -0.51 1.69 1.57 -0.30 -1.26 116.57 117.10 2gut h LYS 18 Ca -0.00 -0.01 0.03 0.00 -1.87 0.00 0.00 60.65 58.80 2gut h LYS 18 Cb 0.76 -0.02 -0.04 0.00 0.08 0.00 0.00 32.23 33.01 2gut h LYS 18 CO -0.27 0.06 0.29 -0.07 -0.57 0.00 0.00 179.45 178.89 2gut h LEU 19 N 0.09 0.45 -0.72 2.94 -0.00 -0.75 -2.29 115.31 115.03 2gut h LEU 19 Ca 0.25 0.01 0.13 0.00 -0.00 0.00 0.00 57.88 58.27 2gut h LEU 19 Cb 0.38 -0.08 -0.09 0.00 -0.00 0.00 0.00 40.66 40.87 2gut h LEU 19 CO -0.43 0.31 0.26 0.58 -0.00 0.00 0.00 178.44 179.17 2gut h VAL 20 N 0.57 0.66 -0.26 1.22 2.07 0.71 -1.27 116.25 119.95 2gut h VAL 20 Ca 0.21 -0.14 -0.01 0.00 0.82 0.00 0.00 66.70 67.59 2gut h VAL 20 Cb 0.07 0.22 -0.01 0.00 -1.52 0.00 0.00 31.29 30.04 2gut h VAL 20 CO -0.12 0.07 0.14 0.28 0.02 0.00 0.00 177.57 177.97 2gut h SER 21 N 0.41 0.33 -0.32 0.57 0.02 -0.88 -1.90 113.55 111.77 2gut h SER 21 Ca 0.39 -0.09 0.06 0.00 -0.84 0.00 0.00 61.79 61.32 2gut h SER 21 Cb 0.58 -0.08 -0.06 0.00 0.14 0.00 0.00 62.40 62.98 2gut h SER 21 CO -0.40 0.32 -0.05 1.56 -1.14 0.00 0.00 176.83 177.12 2gut h GLN 22 N 0.31 0.03 -0.44 3.45 1.08 -0.84 0.46 115.11 119.15 2gut h GLN 22 Ca 0.09 -0.00 -0.00 0.00 -1.45 0.00 0.00 58.65 57.29 2gut h GLN 22 Cb 0.06 -0.01 -0.02 0.00 -0.05 0.00 0.00 27.48 27.46 2gut h GLN 22 CO -0.01 0.02 0.26 0.82 -0.95 0.00 0.00 178.83 178.96 2gut h ILE 23 N 0.03 1.13 -0.00 2.54 2.04 -1.14 -1.36 117.51 120.75 2gut h ILE 23 Ca 0.15 -0.31 -0.13 0.00 1.00 0.00 0.00 64.86 65.58 2gut h ILE 23 Cb 0.23 0.52 -0.02 0.00 -0.74 0.00 0.00 36.82 36.81 2gut h ILE 23 CO -0.30 0.14 -0.59 -0.08 0.00 0.00 0.00 178.15 177.31 2gut h GLU 24 N 0.61 0.02 0.00 2.37 4.22 -0.36 -2.34 114.58 119.09 2gut h GLU 24 Ca 0.16 -0.01 -0.00 0.00 0.08 0.00 0.00 59.36 59.59 2gut h GLU 24 Cb -0.01 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.24 2gut h GLU 24 CO -0.03 0.60 -0.00 0.22 -2.18 0.00 0.00 179.01 177.62 2gut h ASP 25 N 0.01 -0.00 -0.43 1.04 3.58 0.07 -2.18 116.42 118.51 2gut h ASP 25 Ca -0.01 -0.65 0.01 0.00 0.42 0.00 0.00 57.03 56.81 2gut h ASP 25 Cb 1.05 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 42.08 2gut h ASP 25 CO 0.08 0.65 0.27 0.00 -2.88 0.00 0.00 179.24 177.36 2gut h ALA 26 N 0.34 0.54 -0.44 -0.78 0.00 -1.34 -2.49 119.26 115.09 2gut h ALA 26 Ca -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 2gut h ALA 26 Cb 0.65 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.26 2gut h ALA 26 CO 0.00 -0.03 0.25 0.52 0.00 0.00 0.00 179.25 179.99 2gut h MET 27 N 0.55 0.61 -0.12 0.00 2.86 -1.50 0.27 114.93 117.60 2gut h MET 27 Ca 0.16 -0.07 0.05 0.00 -2.06 0.00 0.00 59.70 57.78 2gut h MET 27 Cb -0.04 -0.12 -0.06 0.00 0.06 0.00 0.00 31.60 31.44 2gut h MET 27 CO -0.05 0.47 -0.29 -0.09 1.06 0.00 0.00 176.91 178.01 2gut h ARG 28 N 0.58 -0.36 0.00 1.72 2.43 -1.09 0.27 114.38 117.94 2gut h ARG 28 Ca 0.16 0.02 -0.07 0.00 -0.81 0.00 0.00 59.98 59.28 2gut h ARG 28 Cb 0.03 0.08 -0.01 0.00 -0.42 0.00 0.00 29.97 29.65 2gut h ARG 28 CO -0.03 -0.24 -0.34 -0.22 -1.51 0.00 0.00 179.97 177.64 2gut h LYS 29 N -0.37 0.00 0.00 0.20 3.64 -1.33 -2.70 116.57 116.00 2gut h LYS 29 Ca 0.09 0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.47 2gut h LYS 29 Cb 0.52 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 32.34 2gut h LYS 29 CO -0.33 0.34 -0.00 0.00 -2.27 0.00 0.00 179.45 177.18 2gut h ALA 30 N 1.66 1.00 0.00 5.00 0.00 0.90 -3.43 119.26 124.39 2gut h ALA 30 Ca -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.90 2gut h ALA 30 Cb 0.84 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.63 2gut h ALA 30 CO 0.04 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.71 2gut n GLY 31 N 0.53 1.52 7.00 0.00 0.00 0.82 -4.67 105.19 110.39 2gut n GLY 31 Ca 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.03 2gut n GLY 31 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 2gut n VAL 32 N 0.00 0.00 0.00 1.61 0.31 -1.26 -4.89 118.33 114.10 2gut n VAL 32 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 2gut n VAL 32 Cb 0.00 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 2gut n VAL 32 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2gut n ALA 33 N 0.21 0.00 -1.00 3.52 0.00 -1.26 -5.14 120.51 116.83 2gut n ALA 33 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 2gut n ALA 33 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 2gut n ALA 33 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 2gut n HIS 34 N -1.51 -3.02 -1.13 0.00 8.25 -1.26 -4.96 115.22 111.59 2gut n HIS 34 Ca 0.00 0.00 0.14 0.00 -0.26 0.00 0.00 57.72 57.60 2gut n HIS 34 Cb 0.00 0.00 -0.06 0.00 1.12 0.00 0.00 29.99 31.05 2gut n HIS 34 CO 0.00 0.00 0.00 0.43 0.64 0.00 0.00 176.34 177.41 2gut n SER 35 N -2.41 -6.67 -0.01 0.41 7.64 -1.26 -4.87 113.62 106.46 2gut n SER 35 Ca 0.00 0.89 -0.01 0.00 1.01 0.00 0.00 58.87 60.77 2gut n SER 35 Cb 0.00 -3.73 -0.00 0.00 -1.01 0.00 0.00 64.21 59.47 2gut n SER 35 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 2gut h LYS 36 N -1.10 0.00 -2.43 1.43 3.11 -1.97 -3.51 116.57 112.11 2gut h LYS 36 Ca -0.09 0.00 0.13 0.00 -2.81 0.00 0.00 60.65 57.88 2gut h LYS 36 Cb 1.07 0.00 -0.10 0.00 -1.00 0.00 0.00 32.23 32.20 2gut h LYS 36 CO 0.04 0.00 0.44 0.45 -2.81 0.00 0.00 179.45 177.58 2gut s SER 37 N -3.79 -0.27 0.15 4.20 0.15 -1.26 -5.02 113.70 107.86 2gut s SER 37 Ca -0.02 -0.27 -0.22 0.00 0.70 0.00 0.00 55.95 56.14 2gut s SER 37 Cb 0.00 0.49 0.03 0.00 -1.71 0.00 0.00 66.02 64.83 2gut s SER 37 CO 0.03 -0.86 1.63 -1.28 1.20 0.00 0.00 173.24 173.96 2gut h SER 38 N 2.00 -0.73 -0.58 5.45 0.87 -1.94 0.30 113.55 118.93 2gut h SER 38 Ca -0.24 0.14 0.11 0.00 -1.23 0.00 0.00 61.79 60.57 2gut h SER 38 Cb 1.24 0.35 -0.09 0.00 -0.44 0.00 0.00 62.40 63.46 2gut h SER 38 CO 0.28 -0.26 0.05 0.11 -0.53 0.00 0.00 176.83 176.48 2gut h LYS 39 N -0.23 0.17 -0.26 2.24 1.57 -1.97 0.25 116.57 118.35 2gut h LYS 39 Ca 0.14 -0.01 -0.09 0.00 -1.87 0.00 0.00 60.65 58.82 2gut h LYS 39 Cb 0.44 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.70 2gut h LYS 39 CO -0.38 0.11 -0.24 -0.44 -0.57 0.00 0.00 179.45 177.93 2gut h ASP 40 N 0.17 0.49 -0.21 0.86 5.19 -1.71 -2.51 116.42 118.70 2gut h ASP 40 Ca 0.30 -0.16 -0.04 0.00 -0.62 0.00 0.00 57.03 56.51 2gut h ASP 40 Cb 0.46 -0.13 -0.01 0.00 0.18 0.00 0.00 39.33 39.83 2gut h ASP 40 CO -0.45 0.72 -0.02 0.24 -3.12 0.00 0.00 179.24 176.61 2gut h MET 41 N 0.43 0.40 0.16 3.56 2.86 0.16 -2.47 114.93 120.03 2gut h MET 41 Ca 0.07 -0.14 -0.00 0.00 -2.06 0.00 0.00 59.70 57.56 2gut h MET 41 Cb 0.65 -0.03 -0.01 0.00 0.06 0.00 0.00 31.60 32.28 2gut h MET 41 CO 0.05 0.61 -0.11 1.49 1.06 0.00 0.00 176.91 180.01 2gut h GLU 42 N 0.14 -0.26 -0.39 1.72 4.22 -0.50 -2.11 114.58 117.39 2gut h GLU 42 Ca 0.06 0.02 0.08 0.00 0.08 0.00 0.00 59.36 59.59 2gut h GLU 42 Cb 0.45 0.06 -0.07 0.00 0.50 0.00 0.00 28.75 29.69 2gut h GLU 42 CO 0.02 -0.17 -0.09 1.03 -2.18 0.00 0.00 179.01 177.62 2gut h SER 43 N -0.27 -0.34 -0.77 1.04 0.87 -1.47 0.15 113.55 112.76 2gut h SER 43 Ca -0.01 0.11 0.10 0.00 -1.23 0.00 0.00 61.79 60.77 2gut h SER 43 Cb 0.24 0.23 -0.08 0.00 -0.44 0.00 0.00 62.40 62.35 2gut h SER 43 CO 0.00 -0.12 0.41 -0.74 -0.53 0.00 0.00 176.83 175.85 2gut h HIS 44 N 0.01 0.73 -0.07 2.24 -0.00 -1.24 -1.22 115.15 115.60 2gut h HIS 44 Ca 0.19 0.03 -0.01 0.00 -0.00 0.00 0.00 60.37 60.58 2gut h HIS 44 Cb 0.29 -0.21 -0.00 0.00 -0.00 0.00 0.00 27.41 27.49 2gut h HIS 44 CO -0.34 0.26 -0.01 0.28 -0.00 0.00 0.00 177.93 178.12 2gut h VAL 45 N 0.67 1.28 -0.49 5.26 2.07 -0.52 -0.72 116.25 123.79 2gut h VAL 45 Ca 0.38 -0.88 0.10 0.00 0.82 0.00 0.00 66.70 67.12 2gut h VAL 45 Cb 0.41 1.72 -0.08 0.00 -1.52 0.00 0.00 31.29 31.82 2gut h VAL 45 CO -0.27 0.24 0.00 0.15 0.02 0.00 0.00 177.57 177.71 2gut h PHE 46 N -0.19 -0.03 0.00 1.57 3.04 -0.23 0.32 116.94 121.42 2gut h PHE 46 Ca 0.02 0.04 -0.07 0.00 3.98 0.00 0.00 57.97 61.94 2gut h PHE 46 Cb 0.39 0.09 -0.01 0.00 2.56 0.00 0.00 35.95 38.98 2gut h PHE 46 CO 0.05 -0.11 -0.33 -0.07 -2.02 0.00 0.00 178.31 175.82 2gut h LEU 47 N 0.12 0.00 0.00 0.59 3.38 -1.22 -2.54 115.31 115.64 2gut h LEU 47 Ca 0.25 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.22 2gut h LEU 47 Cb 0.37 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.12 2gut h LEU 47 CO -0.41 0.33 -0.14 1.17 0.09 0.00 0.00 178.44 179.49 2gut n LYS 48 N -3.55 0.06 -3.76 1.13 4.81 0.18 -4.83 118.16 112.20 2gut n LYS 48 Ca -0.00 0.04 -0.32 0.00 -0.87 0.00 0.00 58.31 57.15 2gut n LYS 48 Cb 0.47 -1.56 -0.05 0.00 0.02 0.00 0.00 35.03 33.92 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 -3.03 3.87 -0.12 3.14 0.00 0.87 -4.98 121.76 121.52 2gut s ALA 49 Ca 0.12 -0.64 0.20 0.00 0.00 0.00 0.00 51.96 51.64 2gut s ALA 49 Cb 0.17 -2.03 -0.29 0.00 0.00 0.00 0.00 23.12 20.97 2gut s ALA 49 CO 0.59 0.71 0.27 1.63 0.00 0.00 0.00 175.76 178.96 2gut n LYS 50 N 0.40 0.68 -4.07 0.00 4.01 -1.26 -4.93 118.16 112.98 2gut n LYS 50 Ca -0.05 -0.10 -0.11 0.00 -0.51 0.00 0.00 58.31 57.54 2gut n LYS 50 Cb 0.52 -1.52 -0.07 0.00 -0.51 0.00 0.00 35.03 33.45 2gut n LYS 50 CO 0.00 0.00 0.00 0.95 -1.11 0.00 0.00 177.40 177.24 2gut s THR 51 N -3.00 0.00 0.59 -0.18 -4.23 -1.26 -5.01 115.64 102.55 2gut s THR 51 Ca -0.09 -1.61 0.29 0.00 -1.18 0.00 0.00 61.69 59.10 2gut s THR 51 Cb 0.10 -2.34 0.36 0.00 1.34 0.00 0.00 72.50 71.97 2gut s THR 51 CO 0.87 0.00 2.05 0.08 -0.54 0.00 0.00 174.62 177.08 2gut h ARG 52 N 2.35 0.00 0.05 3.99 0.11 -1.97 -1.90 114.38 117.02 2gut h ARG 52 Ca -0.29 0.00 -0.00 0.00 0.10 0.00 0.00 59.98 59.78 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 0.41 0.00 -0.03 0.22 0.10 0.00 0.00 179.97 180.68 2gut h ASP 53 N 0.00 -0.06 -0.46 0.08 1.82 -1.98 -2.22 116.42 113.61 2gut h ASP 53 Ca 0.11 -0.59 0.09 0.00 -0.39 0.00 0.00 57.03 56.25 2gut h ASP 53 Cb 0.65 0.02 -0.08 0.00 0.68 0.00 0.00 39.33 40.59 2gut h ASP 53 CO -0.00 0.63 -0.07 -0.08 -1.61 0.00 0.00 179.24 178.11 2gut h GLU 54 N -0.83 0.04 0.80 0.28 4.81 -1.75 0.22 114.58 118.14 2gut h GLU 54 Ca -0.01 -0.00 -0.04 0.00 -0.13 0.00 0.00 59.36 59.18 2gut h GLU 54 Cb 0.65 -0.01 0.01 0.00 0.63 0.00 0.00 28.75 30.03 2gut h GLU 54 CO 0.01 0.02 -0.38 -0.92 -0.73 0.00 0.00 179.01 177.01 2gut h TYR 55 N 0.04 -1.00 -0.95 0.92 3.20 -1.55 -0.72 116.97 116.91 2gut h TYR 55 Ca 0.22 -0.02 0.27 0.00 3.14 0.00 0.00 58.73 62.34 2gut h TYR 55 Cb 0.34 0.33 -0.04 0.00 1.54 0.00 0.00 36.73 38.90 2gut h TYR 55 CO -0.36 -0.61 0.67 -0.07 -1.64 0.00 0.00 178.16 176.15 2gut h LEU 56 N -1.23 0.06 0.19 2.82 3.38 -1.14 0.27 115.31 119.65 2gut h LEU 56 Ca -0.11 0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.86 2gut h LEU 56 Cb 0.84 -0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.58 2gut h LEU 56 CO 0.18 0.02 -0.09 -1.28 0.09 0.00 0.00 178.44 177.36 2gut h SER 57 N 0.05 -0.22 -0.94 -0.43 0.87 -0.30 -2.37 113.55 110.22 2gut h SER 57 Ca 0.46 -0.27 0.03 0.00 -1.23 0.00 0.00 61.79 60.78 2gut h SER 57 Cb 1.74 0.06 -0.05 0.00 -0.44 0.00 0.00 62.40 63.70 2gut h SER 57 CO -0.03 0.33 0.62 -0.07 -0.53 0.00 0.00 176.83 177.14 2gut h LEU 58 N -0.94 1.03 0.33 2.23 3.38 -0.14 -2.45 115.31 118.75 2gut h LEU 58 Ca -0.03 -0.02 -0.02 0.00 0.09 0.00 0.00 57.88 57.91 2gut h LEU 58 Cb 0.47 -0.24 0.00 0.00 0.09 0.00 0.00 40.66 40.98 2gut h LEU 58 CO 0.04 0.72 -0.16 0.58 0.09 0.00 0.00 178.44 179.72 2gut h VAL 59 N 1.20 0.70 -0.14 1.22 2.07 -0.59 -2.19 116.25 118.53 2gut h VAL 59 Ca 0.37 -0.19 0.04 0.00 0.82 0.00 0.00 66.70 67.74 2gut h VAL 59 Cb -0.03 0.80 -0.07 0.00 -1.52 0.00 0.00 31.29 30.48 2gut h VAL 59 CO -0.10 0.04 -0.41 0.00 0.02 0.00 0.00 177.57 177.11 2gut h ALA 60 N 0.10 -0.57 -0.86 1.67 0.00 -1.17 0.40 119.26 118.83 2gut h ALA 60 Ca -0.04 -0.00 0.16 0.00 0.00 0.00 0.00 54.91 55.03 2gut h ALA 60 Cb 0.40 0.78 -0.10 0.00 0.00 0.00 0.00 17.79 18.87 2gut h ALA 60 CO 0.07 -0.91 0.42 -0.09 0.00 0.00 0.00 179.25 178.74 2gut h ARG 61 N -0.48 0.55 0.06 0.00 2.43 -1.44 0.20 114.38 115.71 2gut h ARG 61 Ca 0.08 -0.03 -0.00 0.00 -0.81 0.00 0.00 59.98 59.21 2gut h ARG 61 Cb 0.62 -0.12 0.00 0.00 -0.42 0.00 0.00 29.97 30.05 2gut h ARG 61 CO -0.40 0.36 -0.03 1.25 -1.51 0.00 0.00 179.97 179.64 2gut h LEU 62 N 0.56 -0.07 -0.05 3.80 6.46 -0.53 -0.79 115.31 124.70 2gut h LEU 62 Ca 0.49 -0.10 0.00 0.00 -0.12 0.00 0.00 57.88 58.15 2gut h LEU 62 Cb 0.76 0.02 -0.00 0.00 -0.73 0.00 0.00 40.66 40.70 2gut h LEU 62 CO -0.40 0.05 0.03 0.40 -0.62 0.00 0.00 178.44 177.90 2gut h ILE 63 N -0.19 1.03 -0.72 4.05 2.04 0.07 -1.93 117.51 121.86 2gut h ILE 63 Ca -0.01 -0.08 0.07 0.00 1.00 0.00 0.00 64.86 65.85 2gut h ILE 63 Cb 0.17 1.00 -0.06 0.00 -0.74 0.00 0.00 36.82 37.19 2gut h ILE 63 CO 0.01 0.03 0.39 0.40 0.00 0.00 0.00 178.15 178.98 2gut h ILE 64 N 0.04 0.93 -0.54 -0.67 2.04 -0.59 -0.86 117.51 117.85 2gut h ILE 64 Ca 0.02 -0.24 -0.02 0.00 1.00 0.00 0.00 64.86 65.62 2gut h ILE 64 Cb 0.02 0.17 -0.03 0.00 -0.74 0.00 0.00 36.82 36.25 2gut h ILE 64 CO -0.00 0.13 0.26 -0.74 0.00 0.00 0.00 178.15 177.79 2gut h HIS 65 N 0.69 0.75 -0.09 1.37 2.76 -0.87 -1.79 115.15 117.98 2gut h HIS 65 Ca 0.33 -0.02 -0.03 0.00 -2.20 0.00 0.00 60.37 58.46 2gut h HIS 65 Cb 0.27 -0.24 -0.00 0.00 1.55 0.00 0.00 27.41 28.99 2gut h HIS 65 CO -0.08 0.56 -0.05 0.74 -1.30 0.00 0.00 177.93 177.80 2gut h PHE 66 N 0.76 0.23 -0.90 5.26 0.04 -0.42 -2.39 116.94 119.53 2gut h PHE 66 Ca 0.19 -0.06 0.04 0.00 2.80 0.00 0.00 57.97 60.94 2gut h PHE 66 Cb 0.08 -0.05 -0.05 0.00 2.20 0.00 0.00 35.95 38.13 2gut h PHE 66 CO 0.01 0.56 0.59 0.00 -0.60 0.00 0.00 178.31 178.86 2gut h ARG 67 N -0.17 1.08 -0.01 1.51 3.08 -0.97 -2.44 114.38 116.46 2gut h ARG 67 Ca 0.02 -0.06 -0.00 0.00 0.07 0.00 0.00 59.98 60.01 2gut h ARG 67 Cb 0.50 -0.24 -0.00 0.00 0.08 0.00 0.00 29.97 30.30 2gut h ARG 67 CO 0.01 0.71 0.00 0.22 -1.07 0.00 0.00 179.97 179.85 2gut h ASP 68 N 1.11 0.01 -0.60 7.04 1.82 -1.27 0.21 116.42 124.74 2gut h ASP 68 Ca 0.36 -0.19 0.11 0.00 -0.39 0.00 0.00 57.03 56.92 2gut h ASP 68 Cb 0.04 -0.00 -0.09 0.00 0.68 0.00 0.00 39.33 39.97 2gut h ASP 68 CO -0.11 0.20 0.12 0.40 -1.61 0.00 0.00 179.24 178.24 2gut h ILE 69 N -0.18 0.64 -0.18 2.25 2.04 -1.04 0.25 117.51 121.29 2gut h ILE 69 Ca 0.00 -0.09 -0.05 0.00 1.00 0.00 0.00 64.86 65.73 2gut h ILE 69 Cb 0.19 0.36 -0.00 0.00 -0.74 0.00 0.00 36.82 36.63 2gut h ILE 69 CO -0.00 0.05 -0.07 -0.74 0.00 0.00 0.00 178.15 177.39 2gut h HIS 70 N 0.25 0.41 0.00 1.37 2.76 -1.35 -2.88 115.15 115.71 2gut h HIS 70 Ca 0.31 -0.10 -0.00 0.00 -2.20 0.00 0.00 60.37 58.38 2gut h HIS 70 Cb 0.47 -0.10 -0.00 0.00 1.55 0.00 0.00 27.41 29.33 2gut h HIS 70 CO -0.25 0.65 -0.01 -0.91 -1.30 0.00 0.00 177.93 176.11 2gut h ASN 71 N 0.05 0.00 -5.29 3.26 2.35 -0.20 -3.48 115.58 112.28 2gut h ASN 71 Ca 0.04 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.79 2gut h ASN 71 Cb 0.54 0.00 -0.00 0.00 0.05 0.00 0.00 38.32 38.90 2gut h ASN 71 CO 0.02 0.01 -1.01 0.29 -1.65 0.00 0.00 177.43 175.09 2gut n LYS 72 N -3.98 -3.17 -1.62 0.81 5.02 0.81 -4.86 118.16 111.17 2gut n LYS 72 Ca -0.03 2.59 -0.43 0.00 -2.02 0.00 0.00 58.31 58.42 2gut n LYS 72 Cb 0.10 -4.87 -0.00 0.00 -0.02 0.00 0.00 35.03 30.23 2gut n LYS 72 CO 0.00 0.00 0.00 1.17 -0.52 0.00 0.00 177.40 178.05 2gut n LYS 73 N 0.81 1.51 0.00 1.97 3.00 -1.26 -4.87 118.16 119.32 2gut n LYS 73 Ca -0.01 0.53 0.00 0.00 -0.00 0.00 0.00 58.31 58.83 2gut n LYS 73 Cb 0.08 -2.01 0.00 0.00 0.00 0.00 0.00 35.03 33.10 2gut n LYS 73 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.40 177.83 2gut n SER 74 N 0.90 0.00 -3.33 3.14 7.64 -1.26 -5.04 113.62 115.67 2gut n SER 74 Ca 0.08 0.00 -0.15 0.00 1.01 0.00 0.00 58.87 59.82 2gut n SER 74 Cb 0.35 0.02 -0.07 0.00 -1.01 0.00 0.00 64.21 63.51 2gut n SER 74 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2gut s GLN 75 N -1.26 0.69 0.53 1.43 -2.07 -1.26 -5.15 119.66 112.57 2gut s GLN 75 Ca 0.00 -0.86 0.02 0.00 -1.82 0.00 0.00 55.36 52.70 2gut s GLN 75 Cb 0.00 -0.64 0.02 0.00 -1.09 0.00 0.00 33.01 31.31 2gut s GLN 75 CO 0.00 -1.21 0.21 0.00 -1.32 0.00 0.00 175.29 172.97 2gut n ALA 76 N 4.15 0.64 0.01 2.60 0.00 -1.26 -5.11 120.51 121.54 2gut n ALA 76 Ca 0.12 -2.23 -0.00 0.00 0.00 0.00 0.00 53.44 51.33 2gut n ALA 76 Cb 0.47 1.07 -0.00 0.00 0.00 0.00 0.00 19.45 20.99 2gut n ALA 76 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 2gut n SER 77 N -1.57 0.36 0.00 0.00 7.64 -1.26 -5.28 113.62 113.52 2gut n SER 77 Ca -0.11 0.05 0.00 0.00 1.01 0.00 0.00 58.87 59.81 2gut n SER 77 Cb 0.63 -0.13 0.00 0.00 -1.01 0.00 0.00 64.21 63.70 2gut n SER 77 CO 0.00 0.00 0.00 0.52 -3.01 0.00 0.00 175.04 172.55