#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2gut s ALA 3 N 0.00 3.47 -0.14 4.61 0.00 -1.26 -4.46 121.76 123.98 2gut s ALA 3 Ca 0.00 0.97 -0.10 0.00 0.00 0.00 0.00 51.96 52.84 2gut s ALA 3 Cb 0.00 -3.46 0.04 0.00 0.00 0.00 0.00 23.12 19.70 2gut s ALA 3 CO 0.00 -0.47 0.20 -0.12 0.00 0.00 0.00 175.76 175.36 2gut n MET 4 N 3.37 -4.00 -2.73 0.00 0.00 -1.26 -5.04 117.12 107.47 2gut n MET 4 Ca 0.08 3.07 -0.08 0.00 0.00 0.00 0.00 57.70 60.76 2gut n MET 4 Cb 0.44 -4.44 0.09 0.00 0.00 0.00 0.00 33.22 29.32 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 1.47 1.33 2.75 -5.12 0.00 -1.26 -5.08 105.19 99.27 2gut n GLY 5 Ca -0.33 -0.36 -0.18 0.00 0.00 0.00 0.00 46.02 45.15 2gut n GLY 5 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2gut s GLN 6 N -0.45 0.23 -0.10 1.61 -0.21 -1.26 -5.14 119.66 114.34 2gut s GLN 6 Ca 0.24 0.10 -0.33 0.00 0.02 0.00 0.00 55.36 55.39 2gut s GLN 6 Cb 0.38 -1.06 0.13 0.00 1.00 0.00 0.00 33.01 33.47 2gut s GLN 6 CO -0.06 -0.75 1.29 -1.21 -2.12 0.00 0.00 175.29 172.44 2gut s GLU 7 N 2.33 0.29 -0.32 2.91 2.02 -1.26 -5.03 118.70 119.65 2gut s GLU 7 Ca 0.08 -0.15 0.09 0.00 0.02 0.00 0.00 54.97 55.01 2gut s GLU 7 Cb -0.15 0.11 0.60 0.00 0.10 0.00 0.00 34.13 34.79 2gut s GLU 7 CO -0.18 -0.13 1.64 2.41 0.02 0.00 0.00 175.26 179.02 2gut n THR 8 N -0.34 2.75 -3.22 3.63 -1.04 -1.26 -4.67 114.28 110.14 2gut n THR 8 Ca -0.05 -2.17 -0.24 0.00 -2.04 0.00 0.00 64.05 59.55 2gut n THR 8 Cb 0.61 -0.35 -0.06 0.00 -1.82 0.00 0.00 70.33 68.71 2gut n THR 8 CO 0.00 0.00 0.00 -0.90 -0.64 0.00 0.00 175.07 173.53 2gut n ASP 9 N -0.81 1.46 0.00 8.00 5.68 -1.26 -4.89 116.55 124.72 2gut n ASP 9 Ca 0.39 -3.01 0.12 0.00 -0.50 0.00 0.00 54.79 51.79 2gut n ASP 9 Cb 1.24 -0.64 0.59 0.00 -1.14 0.00 0.00 41.12 41.18 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 0.92 0.00 0.84 2.11 4.27 -1.26 -2.52 117.44 121.80 2gut n TRP 10 Ca 0.25 0.00 0.12 0.00 -3.89 0.00 0.00 57.50 53.98 2gut n TRP 10 Cb 0.52 -0.30 0.22 0.00 -1.36 0.00 0.00 31.31 30.38 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 -1.30 0.11 -1.65 -2.67 1.74 -1.26 -4.21 116.66 107.41 2gut n ARG 11 Ca 0.11 0.02 -0.41 0.00 -0.77 0.00 0.00 57.85 56.80 2gut n ARG 11 Cb 0.20 -1.56 0.01 0.00 -1.02 0.00 0.00 32.46 30.08 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 -1.71 1.92 -0.13 0.55 3.41 -1.05 -4.77 113.62 111.83 2gut n SER 12 Ca 0.05 1.09 -0.04 0.00 -0.26 0.00 0.00 58.87 59.70 2gut n SER 12 Cb 0.37 -1.42 0.02 0.00 -0.26 0.00 0.00 64.21 62.93 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 1.86 0.59 -0.27 6.66 2.02 -1.91 -1.85 112.91 120.01 2gut h THR 13 Ca -0.46 -0.01 0.06 0.00 0.77 0.00 0.00 66.41 66.78 2gut h THR 13 Cb 1.32 0.56 -0.06 0.00 -1.74 0.00 0.00 68.15 68.23 2gut h THR 13 CO 0.59 0.00 -0.12 0.00 0.37 0.00 0.00 175.52 176.36 2gut h ALA 14 N 1.42 0.10 0.03 6.16 0.00 -1.97 0.51 119.26 125.51 2gut h ALA 14 Ca 0.21 0.10 0.00 0.00 0.00 0.00 0.00 54.91 55.22 2gut h ALA 14 Cb 0.32 0.30 -0.01 0.00 0.00 0.00 0.00 17.79 18.40 2gut h ALA 14 CO -0.43 -0.53 -0.08 0.35 0.00 0.00 0.00 179.25 178.57 2gut h PHE 15 N -0.08 -0.22 -0.56 0.00 3.04 -1.68 0.20 116.94 117.63 2gut h PHE 15 Ca 0.14 0.01 0.09 0.00 3.98 0.00 0.00 57.97 62.19 2gut h PHE 15 Cb 0.30 0.09 -0.07 0.00 2.56 0.00 0.00 35.95 38.82 2gut h PHE 15 CO -0.31 -0.09 0.15 -0.09 -2.02 0.00 0.00 178.31 175.95 2gut h ARG 16 N -0.12 0.30 0.12 1.11 2.43 -1.32 -1.65 114.38 115.25 2gut h ARG 16 Ca -0.00 -0.02 0.01 0.00 -0.81 0.00 0.00 59.98 59.16 2gut h ARG 16 Cb 0.12 -0.07 -0.05 0.00 -0.42 0.00 0.00 29.97 29.55 2gut h ARG 16 CO -0.04 0.20 -0.51 0.37 -1.51 0.00 0.00 179.97 178.48 2gut h GLN 17 N 0.31 -0.71 -0.48 0.20 -0.00 0.28 0.29 115.11 114.98 2gut h GLN 17 Ca 0.29 0.05 0.09 0.00 -0.00 0.00 0.00 58.65 59.08 2gut h GLN 17 Cb 0.38 0.16 -0.08 0.00 0.00 0.00 0.00 27.48 27.94 2gut h GLN 17 CO -0.34 -0.47 -0.04 0.87 0.00 0.00 0.00 178.83 178.85 2gut h LYS 18 N -0.74 0.07 -0.50 1.69 1.57 -0.23 -1.28 116.57 117.16 2gut h LYS 18 Ca 0.00 -0.00 0.03 0.00 -1.87 0.00 0.00 60.65 58.81 2gut h LYS 18 Cb 0.75 -0.02 -0.04 0.00 0.08 0.00 0.00 32.23 33.01 2gut h LYS 18 CO -0.28 0.05 0.27 -0.07 -0.57 0.00 0.00 179.45 178.85 2gut h LEU 19 N 0.07 0.42 -0.63 2.94 -0.00 -0.74 -2.37 115.31 115.00 2gut h LEU 19 Ca 0.24 0.02 0.12 0.00 -0.00 0.00 0.00 57.88 58.26 2gut h LEU 19 Cb 0.36 -0.07 -0.09 0.00 -0.00 0.00 0.00 40.66 40.87 2gut h LEU 19 CO -0.44 0.30 0.15 0.58 -0.00 0.00 0.00 178.44 179.03 2gut h VAL 20 N 0.54 0.62 -0.31 1.22 2.07 0.71 -1.27 116.25 119.83 2gut h VAL 20 Ca 0.21 -0.09 0.00 0.00 0.82 0.00 0.00 66.70 67.64 2gut h VAL 20 Cb 0.07 0.32 -0.02 0.00 -1.52 0.00 0.00 31.29 30.15 2gut h VAL 20 CO -0.12 0.05 0.20 0.28 0.02 0.00 0.00 177.57 178.00 2gut h SER 21 N 0.27 0.35 -0.29 0.57 0.02 -0.92 -1.87 113.55 111.68 2gut h SER 21 Ca 0.34 -0.02 0.06 0.00 -0.84 0.00 0.00 61.79 61.32 2gut h SER 21 Cb 0.51 -0.09 -0.06 0.00 0.14 0.00 0.00 62.40 62.90 2gut h SER 21 CO -0.42 0.27 -0.08 1.56 -1.14 0.00 0.00 176.83 177.02 2gut h GLN 22 N 0.41 -0.01 -0.44 3.45 1.08 -0.83 -0.06 115.11 118.71 2gut h GLN 22 Ca 0.11 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.31 2gut h GLN 22 Cb -0.03 0.00 -0.02 0.00 -0.05 0.00 0.00 27.48 27.38 2gut h GLN 22 CO -0.02 -0.00 0.28 0.82 -0.95 0.00 0.00 178.83 178.96 2gut h ILE 23 N -0.01 1.11 0.00 2.54 2.04 -1.08 -1.04 117.51 121.08 2gut h ILE 23 Ca 0.14 -0.22 -0.11 0.00 1.00 0.00 0.00 64.86 65.68 2gut h ILE 23 Cb 0.22 0.48 -0.02 0.00 -0.74 0.00 0.00 36.82 36.76 2gut h ILE 23 CO -0.30 0.11 -0.50 -0.08 0.00 0.00 0.00 178.15 177.38 2gut h GLU 24 N 0.59 0.00 -0.00 2.37 4.81 -0.35 -2.33 114.58 119.67 2gut h GLU 24 Ca 0.16 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.38 2gut h GLU 24 Cb -0.06 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.32 2gut h GLU 24 CO -0.03 0.50 -0.02 0.22 -0.73 0.00 0.00 179.01 178.95 2gut h ASP 25 N 0.00 0.02 -0.66 1.04 1.82 0.18 -2.15 116.42 116.67 2gut h ASP 25 Ca -0.01 -0.72 0.00 0.00 -0.39 0.00 0.00 57.03 55.92 2gut h ASP 25 Cb 0.97 -0.01 -0.03 0.00 0.68 0.00 0.00 39.33 40.94 2gut h ASP 25 CO 0.07 0.74 0.42 0.00 -1.61 0.00 0.00 179.24 178.86 2gut h ALA 26 N 0.28 0.83 -0.36 -0.78 0.00 -1.35 -2.49 119.26 115.40 2gut h ALA 26 Ca -0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 54.82 2gut h ALA 26 Cb 0.74 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.25 2gut h ALA 26 CO 0.00 0.28 0.09 0.52 0.00 0.00 0.00 179.25 180.15 2gut h MET 27 N 0.89 0.56 -0.15 0.00 2.86 -1.51 0.26 114.93 117.85 2gut h MET 27 Ca 0.24 -0.13 0.05 0.00 -2.06 0.00 0.00 59.70 57.80 2gut h MET 27 Cb -0.08 -0.08 -0.06 0.00 0.06 0.00 0.00 31.60 31.44 2gut h MET 27 CO -0.05 0.60 -0.28 -0.09 1.06 0.00 0.00 176.91 178.16 2gut h ARG 28 N 0.42 -0.32 -0.01 1.72 2.43 -1.10 -0.78 114.38 116.74 2gut h ARG 28 Ca 0.11 0.02 -0.13 0.00 -0.81 0.00 0.00 59.98 59.17 2gut h ARG 28 Cb 0.29 0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 29.89 2gut h ARG 28 CO -0.00 -0.21 -0.61 0.87 -1.51 0.00 0.00 179.97 178.51 2gut h LYS 29 N -0.33 0.02 0.00 0.20 1.57 -1.41 -2.94 116.57 113.68 2gut h LYS 29 Ca 0.11 -0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 58.86 2gut h LYS 29 Cb 0.50 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.81 2gut h LYS 29 CO -0.34 0.63 -0.07 0.00 -0.57 0.00 0.00 179.45 179.09 2gut h ALA 30 N 1.37 1.60 -5.79 3.86 0.00 0.57 -3.39 119.26 117.48 2gut h ALA 30 Ca -0.01 -0.06 -0.15 0.00 0.00 0.00 0.00 54.91 54.69 2gut h ALA 30 Cb 1.08 -0.01 0.01 0.00 0.00 0.00 0.00 17.79 18.87 2gut h ALA 30 CO 0.08 0.09 -0.80 0.41 0.00 0.00 0.00 179.25 179.03 2gut n GLY 31 N -1.15 -0.82 0.58 0.00 0.00 -0.40 -4.27 105.19 99.13 2gut n GLY 31 Ca -0.03 1.18 0.00 0.00 0.00 0.00 0.00 46.02 47.17 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 -0.19 0.00 -3.95 1.61 0.24 -1.26 -5.03 118.33 109.75 2gut n VAL 32 Ca 0.03 0.00 -0.28 0.00 -2.04 0.00 0.00 64.34 62.05 2gut n VAL 32 Cb 0.53 -0.52 0.00 0.00 -1.47 0.00 0.00 33.84 32.38 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 -2.27 -1.63 -2.72 2.33 0.00 -1.26 -4.88 120.51 110.08 2gut n ALA 33 Ca 0.00 -0.06 -0.05 0.00 0.00 0.00 0.00 53.44 53.33 2gut n ALA 33 Cb 0.24 -2.90 0.07 0.00 0.00 0.00 0.00 19.45 16.86 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 -4.46 0.07 -1.95 0.00 8.25 -1.26 -4.86 115.22 111.02 2gut n HIS 34 Ca -0.12 -2.31 0.00 0.00 -0.26 0.00 0.00 57.72 55.03 2gut n HIS 34 Cb 0.59 0.29 0.00 0.00 1.12 0.00 0.00 29.99 31.99 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 -0.50 0.00 0.00 0.41 7.64 -1.26 -5.05 113.62 114.86 2gut n SER 35 Ca 0.03 -1.44 0.00 0.00 1.01 0.00 0.00 58.87 58.47 2gut n SER 35 Cb 0.83 -0.09 0.00 0.00 -1.01 0.00 0.00 64.21 63.94 2gut n SER 35 CO 0.00 0.00 0.00 1.17 -3.01 0.00 0.00 175.04 173.20 2gut n LYS 36 N 0.00 0.00 0.00 1.43 0.00 -1.26 -4.39 118.16 113.94 2gut n LYS 36 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58.31 58.31 2gut n LYS 36 Cb 0.59 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.62 2gut n LYS 36 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 2gut n SER 37 N 2.40 0.00 -0.34 3.14 2.88 -1.26 -4.98 113.62 115.46 2gut n SER 37 Ca 0.00 0.00 0.10 0.00 -1.33 0.00 0.00 58.87 57.64 2gut n SER 37 Cb 0.00 0.00 0.28 0.00 -0.75 0.00 0.00 64.21 63.74 2gut n SER 37 CO 0.00 0.00 0.00 -1.28 -1.23 0.00 0.00 175.04 172.53 2gut h SER 38 N 0.00 0.72 -0.56 -3.46 0.87 -1.90 0.25 113.55 109.46 2gut h SER 38 Ca 0.00 0.09 -0.01 0.00 -1.23 0.00 0.00 61.79 60.64 2gut h SER 38 Cb 0.00 -0.04 -0.03 0.00 -0.44 0.00 0.00 62.40 61.90 2gut h SER 38 CO 0.00 0.29 0.32 0.50 -0.53 0.00 0.00 176.83 177.41 2gut h LYS 39 N 0.75 0.78 -0.28 2.24 3.64 -1.95 0.21 116.57 121.96 2gut h LYS 39 Ca 0.53 -0.08 -0.16 0.00 -1.27 0.00 0.00 60.65 59.67 2gut h LYS 39 Cb 0.76 -0.16 -0.01 0.00 -0.41 0.00 0.00 32.23 32.42 2gut h LYS 39 CO -0.36 0.59 -0.46 -0.44 -2.27 0.00 0.00 179.45 176.50 2gut h ASP 40 N 0.76 0.81 -0.07 4.20 5.19 -1.40 -2.40 116.42 123.50 2gut h ASP 40 Ca 0.20 -0.40 -0.02 0.00 -0.62 0.00 0.00 57.03 56.20 2gut h ASP 40 Cb 0.02 -0.23 -0.00 0.00 0.18 0.00 0.00 39.33 39.30 2gut h ASP 40 CO -0.03 1.14 -0.02 0.24 -3.12 0.00 0.00 179.24 177.45 2gut h MET 41 N 0.59 0.14 0.13 3.56 2.86 -0.30 -2.46 114.93 119.46 2gut h MET 41 Ca 0.03 -0.05 0.01 0.00 -2.06 0.00 0.00 59.70 57.63 2gut h MET 41 Cb 1.03 -0.01 -0.02 0.00 0.06 0.00 0.00 31.60 32.66 2gut h MET 41 CO 0.10 0.46 -0.17 1.49 1.06 0.00 0.00 176.91 179.85 2gut h GLU 42 N -0.19 -0.34 -0.32 1.72 4.22 -0.62 -2.09 114.58 116.96 2gut h GLU 42 Ca 0.02 0.02 0.07 0.00 0.08 0.00 0.00 59.36 59.55 2gut h GLU 42 Cb 0.41 0.08 -0.07 0.00 0.50 0.00 0.00 28.75 29.66 2gut h GLU 42 CO 0.01 -0.22 -0.18 1.03 -2.18 0.00 0.00 179.01 177.47 2gut h SER 43 N -0.35 -0.59 -0.95 1.04 0.87 -1.47 0.11 113.55 112.22 2gut h SER 43 Ca 0.01 0.13 0.15 0.00 -1.23 0.00 0.00 61.79 60.86 2gut h SER 43 Cb 0.35 0.31 -0.09 0.00 -0.44 0.00 0.00 62.40 62.53 2gut h SER 43 CO -0.07 -0.21 0.55 -0.74 -0.53 0.00 0.00 176.83 175.83 2gut h HIS 44 N -0.13 0.99 -0.08 2.24 -0.00 -1.20 -1.38 115.15 115.58 2gut h HIS 44 Ca 0.17 0.03 -0.02 0.00 -0.00 0.00 0.00 60.37 60.54 2gut h HIS 44 Cb 0.39 -0.30 -0.00 0.00 -0.00 0.00 0.00 27.41 27.50 2gut h HIS 44 CO -0.38 0.29 -0.05 0.28 -0.00 0.00 0.00 177.93 178.07 2gut h VAL 45 N 0.79 1.33 -0.66 5.26 2.07 -0.43 -0.79 116.25 123.81 2gut h VAL 45 Ca 0.51 -1.08 0.12 0.00 0.82 0.00 0.00 66.70 67.07 2gut h VAL 45 Cb 0.67 1.88 -0.09 0.00 -1.52 0.00 0.00 31.29 32.23 2gut h VAL 45 CO -0.34 0.30 0.20 0.15 0.02 0.00 0.00 177.57 177.91 2gut h PHE 46 N -0.20 0.33 0.00 1.57 3.57 -0.02 0.34 116.94 122.53 2gut h PHE 46 Ca 0.02 0.04 -0.10 0.00 3.53 0.00 0.00 57.97 61.46 2gut h PHE 46 Cb 0.50 -0.04 -0.01 0.00 2.79 0.00 0.00 35.95 39.18 2gut h PHE 46 CO 0.07 0.01 -0.46 -0.07 -2.23 0.00 0.00 178.31 175.63 2gut h LEU 47 N 0.34 0.00 -0.05 0.59 3.38 -1.27 -2.94 115.31 115.35 2gut h LEU 47 Ca 0.36 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.33 2gut h LEU 47 Cb 0.53 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.28 2gut h LEU 47 CO -0.40 0.46 0.00 0.50 0.09 0.00 0.00 178.44 179.09 2gut h LYS 48 N 0.00 0.00 -6.14 1.13 3.11 0.69 -3.45 116.57 111.92 2gut h LYS 48 Ca -0.00 0.00 -0.58 0.00 -2.81 0.00 0.00 60.65 57.26 2gut h LYS 48 Cb 1.10 0.00 -0.03 0.00 -1.00 0.00 0.00 32.23 32.29 2gut h LYS 48 CO 0.06 0.00 -0.34 0.00 -2.81 0.00 0.00 179.45 176.36 2gut s ALA 49 N -3.16 3.83 -0.09 5.00 0.00 0.96 -5.00 121.76 123.30 2gut s ALA 49 Ca 0.09 -0.64 0.18 0.00 0.00 0.00 0.00 51.96 51.58 2gut s ALA 49 Cb 0.10 -2.06 -0.26 0.00 0.00 0.00 0.00 23.12 20.89 2gut s ALA 49 CO 0.62 0.66 0.26 1.63 0.00 0.00 0.00 175.76 178.93 2gut n LYS 50 N 0.00 0.81 -4.12 0.00 5.02 -1.26 -4.93 118.16 113.68 2gut n LYS 50 Ca -0.03 -0.10 -0.11 0.00 -2.02 0.00 0.00 58.31 56.05 2gut n LYS 50 Cb 0.52 -1.46 -0.08 0.00 -0.02 0.00 0.00 35.03 33.99 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 -2.93 0.00 0.60 -0.18 -4.23 -1.26 -5.02 115.64 102.62 2gut s THR 51 Ca -0.08 -1.78 0.29 0.00 -1.18 0.00 0.00 61.69 58.95 2gut s THR 51 Cb 0.09 -2.39 0.36 0.00 1.34 0.00 0.00 72.50 71.91 2gut s THR 51 CO 0.77 0.00 2.06 0.08 -0.54 0.00 0.00 174.62 176.99 2gut h ARG 52 N 2.48 0.00 0.08 3.99 0.11 -1.96 -2.07 114.38 117.01 2gut h ARG 52 Ca -0.32 0.00 -0.00 0.00 0.10 0.00 0.00 59.98 59.75 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 0.46 0.00 -0.04 0.22 0.10 0.00 0.00 179.97 180.71 2gut h ASP 53 N 0.00 -0.09 -0.97 0.08 1.82 -1.98 -1.98 116.42 113.30 2gut h ASP 53 Ca 0.10 -0.49 0.19 0.00 -0.39 0.00 0.00 57.03 56.44 2gut h ASP 53 Cb 0.60 0.02 -0.11 0.00 0.68 0.00 0.00 39.33 40.52 2gut h ASP 53 CO -0.00 0.57 0.57 -0.08 -1.61 0.00 0.00 179.24 178.69 2gut h GLU 54 N -0.89 0.69 0.45 0.28 4.81 -1.79 0.22 114.58 118.35 2gut h GLU 54 Ca -0.01 -0.04 -0.02 0.00 -0.13 0.00 0.00 59.36 59.16 2gut h GLU 54 Cb 0.58 -0.16 0.00 0.00 0.63 0.00 0.00 28.75 29.81 2gut h GLU 54 CO 0.02 0.46 -0.21 -0.92 -0.73 0.00 0.00 179.01 177.62 2gut h TYR 55 N 0.72 -0.56 -0.92 0.92 3.20 -1.52 -2.14 116.97 116.67 2gut h TYR 55 Ca 0.56 -0.01 0.26 0.00 3.14 0.00 0.00 58.73 62.68 2gut h TYR 55 Cb 0.88 0.18 -0.04 0.00 1.54 0.00 0.00 36.73 39.29 2gut h TYR 55 CO -0.03 -0.34 0.65 -0.07 -1.64 0.00 0.00 178.16 176.74 2gut h LEU 56 N -1.15 0.07 0.24 2.82 3.38 -0.99 0.22 115.31 119.89 2gut h LEU 56 Ca -0.06 0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.91 2gut h LEU 56 Cb 0.47 -0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.22 2gut h LEU 56 CO 0.10 0.02 -0.11 -1.28 0.09 0.00 0.00 178.44 177.26 2gut h SER 57 N 0.07 -0.27 -0.46 -0.43 0.87 -0.57 -2.33 113.55 110.42 2gut h SER 57 Ca 0.45 -0.24 0.01 0.00 -1.23 0.00 0.00 61.79 60.77 2gut h SER 57 Cb 1.67 0.07 -0.02 0.00 -0.44 0.00 0.00 62.40 63.67 2gut h SER 57 CO -0.04 0.23 0.30 -0.07 -0.53 0.00 0.00 176.83 176.72 2gut h LEU 58 N -0.92 0.50 0.06 2.23 3.38 -0.59 -2.49 115.31 117.49 2gut h LEU 58 Ca -0.03 -0.01 0.02 0.00 0.09 0.00 0.00 57.88 57.95 2gut h LEU 58 Cb 0.50 -0.12 -0.03 0.00 0.09 0.00 0.00 40.66 41.10 2gut h LEU 58 CO 0.05 0.36 -0.19 0.58 0.09 0.00 0.00 178.44 179.34 2gut h VAL 59 N 0.60 0.56 0.01 1.22 2.07 -0.71 -1.31 116.25 118.70 2gut h VAL 59 Ca 0.17 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.72 2gut h VAL 59 Cb -0.05 0.56 -0.06 0.00 -1.52 0.00 0.00 31.29 30.23 2gut h VAL 59 CO -0.05 0.00 -0.51 0.00 0.02 0.00 0.00 177.57 177.03 2gut h ALA 60 N 0.53 -0.88 -1.00 1.67 0.00 -1.23 0.23 119.26 118.59 2gut h ALA 60 Ca 0.04 -0.08 0.19 0.00 0.00 0.00 0.00 54.91 55.07 2gut h ALA 60 Cb 0.38 0.90 -0.10 0.00 0.00 0.00 0.00 17.79 18.96 2gut h ALA 60 CO -0.14 -1.07 0.61 -0.09 0.00 0.00 0.00 179.25 178.56 2gut h ARG 61 N -0.66 0.70 0.05 0.00 2.43 -1.31 0.22 114.38 115.81 2gut h ARG 61 Ca 0.02 -0.04 -0.00 0.00 -0.81 0.00 0.00 59.98 59.15 2gut h ARG 61 Cb 0.71 -0.16 0.00 0.00 -0.42 0.00 0.00 29.97 30.10 2gut h ARG 61 CO -0.34 0.47 -0.02 1.25 -1.51 0.00 0.00 179.97 179.81 2gut h LEU 62 N 0.73 -0.05 0.12 3.80 6.46 0.01 -2.01 115.31 124.36 2gut h LEU 62 Ca 0.57 -0.29 -0.01 0.00 -0.12 0.00 0.00 57.88 58.03 2gut h LEU 62 Cb 0.94 0.01 0.00 0.00 -0.73 0.00 0.00 40.66 40.88 2gut h LEU 62 CO -0.36 0.26 -0.06 0.40 -0.62 0.00 0.00 178.44 178.07 2gut h ILE 63 N -0.38 0.89 -0.95 4.05 2.04 0.49 -1.90 117.51 121.76 2gut h ILE 63 Ca -0.01 -0.04 0.14 0.00 1.00 0.00 0.00 64.86 65.95 2gut h ILE 63 Cb 0.34 0.92 -0.09 0.00 -0.74 0.00 0.00 36.82 37.25 2gut h ILE 63 CO 0.01 0.01 0.57 0.40 0.00 0.00 0.00 178.15 179.14 2gut h ILE 64 N -0.18 0.82 -0.47 -0.67 2.04 -0.65 0.37 117.51 118.78 2gut h ILE 64 Ca -0.02 -0.29 -0.07 0.00 1.00 0.00 0.00 64.86 65.49 2gut h ILE 64 Cb 0.14 -0.09 -0.02 0.00 -0.74 0.00 0.00 36.82 36.12 2gut h ILE 64 CO 0.03 0.15 0.00 -0.74 0.00 0.00 0.00 178.15 177.59 2gut h HIS 65 N 0.84 0.82 -0.11 1.37 2.76 -1.02 -2.24 115.15 117.57 2gut h HIS 65 Ca 0.50 -0.11 -0.03 0.00 -2.20 0.00 0.00 60.37 58.53 2gut h HIS 65 Cb 0.61 -0.23 -0.00 0.00 1.55 0.00 0.00 27.41 29.35 2gut h HIS 65 CO -0.03 0.76 -0.05 0.74 -1.30 0.00 0.00 177.93 178.05 2gut h PHE 66 N 0.72 0.26 -0.92 5.26 0.04 -0.20 -2.45 116.94 119.66 2gut h PHE 66 Ca 0.14 -0.07 0.06 0.00 2.80 0.00 0.00 57.97 60.91 2gut h PHE 66 Cb 0.44 -0.06 -0.06 0.00 2.20 0.00 0.00 35.95 38.47 2gut h PHE 66 CO 0.02 0.58 0.58 0.00 -0.60 0.00 0.00 178.31 178.89 2gut h ARG 67 N -0.14 1.02 -0.01 1.51 3.08 -1.00 -2.22 114.38 116.61 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 0.52 -0.23 -0.00 0.00 0.08 0.00 0.00 29.97 30.33 2gut h ARG 67 CO 0.02 0.68 0.01 -0.44 -1.07 0.00 0.00 179.97 179.16 2gut h ASP 68 N 1.05 0.02 -0.89 7.04 3.32 -1.36 -2.43 116.42 123.17 2gut h ASP 68 Ca 0.40 -0.14 0.15 0.00 0.02 0.00 0.00 57.03 57.46 2gut h ASP 68 Cb 0.17 -0.01 -0.09 0.00 0.22 0.00 0.00 39.33 39.62 2gut h ASP 68 CO -0.17 0.15 0.49 0.40 -1.72 0.00 0.00 179.24 178.39 2gut h ILE 69 N -0.11 0.76 0.51 0.35 2.04 -0.99 0.24 117.51 120.31 2gut h ILE 69 Ca 0.01 -0.24 -0.02 0.00 1.00 0.00 0.00 64.86 65.60 2gut h ILE 69 Cb 0.14 -0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.22 2gut h ILE 69 CO -0.00 0.13 -0.24 -0.74 0.00 0.00 0.00 178.15 177.30 2gut h HIS 70 N 0.71 -0.63 0.00 1.37 2.76 -1.19 -2.57 115.15 115.59 2gut h HIS 70 Ca 0.48 -0.01 -0.02 0.00 -2.20 0.00 0.00 60.37 58.62 2gut h HIS 70 Cb 0.65 0.21 -0.00 0.00 1.55 0.00 0.00 27.41 29.81 2gut h HIS 70 CO -0.06 -0.37 -0.08 -0.91 -1.30 0.00 0.00 177.93 175.21 2gut h ASN 71 N -0.74 0.00 -5.60 3.26 4.21 -0.92 -3.47 115.58 112.32 2gut h ASN 71 Ca -0.07 0.00 -0.18 0.00 1.21 0.00 0.00 56.30 57.26 2gut h ASN 71 Cb 0.55 0.00 0.09 0.00 -1.12 0.00 0.00 38.32 37.83 2gut h ASN 71 CO 0.11 0.08 -0.51 0.29 -1.29 0.00 0.00 177.43 176.11 2gut n LYS 72 N -3.85 -1.66 -3.48 0.81 5.02 0.79 -5.02 118.16 110.77 2gut n LYS 72 Ca -0.02 1.08 -0.22 0.00 -2.02 0.00 0.00 58.31 57.13 2gut n LYS 72 Cb 0.18 -5.35 -0.13 0.00 -0.02 0.00 0.00 35.03 29.71 2gut n LYS 72 CO 0.00 0.00 0.00 0.21 -0.52 0.00 0.00 177.40 177.09 2gut s LYS 73 N -4.02 0.24 -0.69 1.97 2.20 -1.25 -4.96 119.74 113.23 2gut s LYS 73 Ca 0.23 -0.24 -0.04 0.00 -0.36 0.00 0.00 55.97 55.56 2gut s LYS 73 Cb -0.04 -1.00 0.00 0.00 -1.51 0.00 0.00 37.83 35.29 2gut s LYS 73 CO 0.77 -0.95 0.67 0.43 -0.36 0.00 0.00 175.35 175.91 2gut n SER 74 N 5.29 -7.49 -4.44 1.43 7.64 -1.26 -5.00 113.62 109.79 2gut n SER 74 Ca -0.04 -0.06 -0.25 0.00 1.01 0.00 0.00 58.87 59.53 2gut n SER 74 Cb 0.45 -4.89 -0.10 0.00 -1.01 0.00 0.00 64.21 58.66 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 -3.11 1.83 0.37 1.43 -2.07 -1.26 -5.05 119.66 111.79 2gut s GLN 75 Ca 0.05 -2.07 0.08 0.00 -1.82 0.00 0.00 55.36 51.61 2gut s GLN 75 Cb -0.01 -1.01 -0.05 0.00 -1.09 0.00 0.00 33.01 30.84 2gut s GLN 75 CO 0.77 -0.25 0.10 0.00 -1.32 0.00 0.00 175.29 174.59 2gut s ALA 76 N -3.13 3.40 -0.05 2.60 0.00 -1.26 -5.07 121.76 118.25 2gut s ALA 76 Ca 0.30 -2.00 -0.23 0.00 0.00 0.00 0.00 51.96 50.03 2gut s ALA 76 Cb 0.07 -0.43 -0.18 0.00 0.00 0.00 0.00 23.12 22.58 2gut s ALA 76 CO 0.14 -0.03 0.97 0.66 0.00 0.00 0.00 175.76 177.50 2gut h SER 77 N 1.62 -0.14 0.00 0.00 4.64 -2.04 -3.50 113.55 114.12 2gut h SER 77 Ca -0.43 -0.43 0.00 0.00 -0.47 0.00 0.00 61.79 60.46 2gut h SER 77 Cb 1.25 0.03 0.00 0.00 -0.31 0.00 0.00 62.40 63.38 2gut h SER 77 CO 0.68 0.43 0.00 0.52 -0.87 0.00 0.00 176.83 177.59