#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 -0.37 0.01 4.61 0.00 -1.26 -4.54 120.51 118.96 2gut n ALA 3 Ca 0.00 0.04 -0.00 0.00 0.00 0.00 0.00 53.44 53.48 2gut n ALA 3 Cb 0.00 -0.12 -0.00 0.00 0.00 0.00 0.00 19.45 19.33 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 -1.60 0.00 0.00 0.00 0.00 -1.26 -5.05 117.12 109.21 2gut n MET 4 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57.70 57.70 2gut n MET 4 Cb 0.05 -0.10 0.00 0.00 0.00 0.00 0.00 33.22 33.17 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 3.47 -1.18 1.27 3.03 0.00 -1.26 -5.02 105.19 105.50 2gut n GLY 5 Ca -0.00 0.69 0.17 0.00 0.00 0.00 0.00 46.02 46.88 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 -2.66 -2.21 1.61 6.02 -1.26 -4.94 117.38 113.94 2gut n GLN 6 Ca 0.00 1.87 -0.18 0.00 -0.01 0.00 0.00 57.00 58.68 2gut n GLN 6 Cb 0.00 -3.20 0.09 0.00 1.02 0.00 0.00 30.24 28.15 2gut n GLN 6 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 177.06 176.44 2gut n GLU 7 N -3.97 0.11 -1.38 -1.09 1.02 -1.26 -5.00 120.64 109.07 2gut n GLU 7 Ca -0.01 -2.20 0.18 0.00 -0.02 0.00 0.00 57.16 55.10 2gut n GLU 7 Cb 0.59 -0.49 -0.07 0.00 -0.02 0.00 0.00 31.44 31.45 2gut n GLU 7 CO 0.00 0.00 0.00 2.41 1.18 0.00 0.00 177.13 180.72 2gut n THR 8 N -2.50 -0.11 -3.67 2.62 -1.04 -1.26 -4.88 114.28 103.44 2gut n THR 8 Ca 0.13 0.52 -0.23 0.00 -2.04 0.00 0.00 64.05 62.43 2gut n THR 8 Cb 0.47 -0.98 0.03 0.00 -1.82 0.00 0.00 70.33 68.03 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 -4.23 -2.39 0.31 8.00 8.00 -1.26 -4.83 116.55 120.15 2gut n ASP 9 Ca -0.04 -0.86 0.21 0.00 0.71 0.00 0.00 54.79 54.81 2gut n ASP 9 Cb 0.64 -3.98 1.09 0.00 -0.02 0.00 0.00 41.12 38.86 2gut n ASP 9 CO 0.00 0.00 0.00 4.11 -0.39 0.00 0.00 177.20 180.92 2gut h TRP 10 N -1.79 0.00 0.00 1.24 5.08 -1.97 -0.05 115.95 118.46 2gut h TRP 10 Ca -0.62 0.00 0.00 0.00 1.08 0.00 0.00 58.89 59.35 2gut h TRP 10 Cb 1.36 0.00 0.00 0.00 -3.00 0.00 0.00 29.16 27.52 2gut h TRP 10 CO 0.43 0.00 0.00 0.54 -1.28 0.00 0.00 178.44 178.13 2gut n ARG 11 N -2.95 0.02 -1.70 0.12 1.74 -1.26 -4.13 116.66 108.49 2gut n ARG 11 Ca -0.02 0.24 -0.43 0.00 -0.77 0.00 0.00 57.85 56.86 2gut n ARG 11 Cb 0.08 -1.53 -0.01 0.00 -1.02 0.00 0.00 32.46 29.99 2gut n ARG 11 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 2gut n SER 12 N -1.56 2.85 -0.14 0.55 2.88 -0.04 -4.82 113.62 113.34 2gut n SER 12 Ca 0.04 1.20 -0.03 0.00 -1.33 0.00 0.00 58.87 58.74 2gut n SER 12 Cb 0.19 -1.49 0.05 0.00 -0.75 0.00 0.00 64.21 62.22 2gut n SER 12 CO 0.00 0.00 0.00 0.74 -1.23 0.00 0.00 175.04 174.55 2gut h THR 13 N 2.66 0.73 -0.97 2.46 2.02 -1.90 -0.98 112.91 116.94 2gut h THR 13 Ca -0.46 -0.07 0.14 0.00 0.77 0.00 0.00 66.41 66.79 2gut h THR 13 Cb 1.28 0.51 -0.08 0.00 -1.74 0.00 0.00 68.15 68.12 2gut h THR 13 CO 0.65 0.04 0.61 0.00 0.37 0.00 0.00 175.52 177.19 2gut h ALA 14 N 1.36 1.66 0.17 6.16 0.00 -1.90 0.50 119.26 127.21 2gut h ALA 14 Ca 0.23 0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.16 2gut h ALA 14 Cb 0.30 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.93 2gut h ALA 14 CO -0.31 0.07 -0.08 0.35 0.00 0.00 0.00 179.25 179.28 2gut h PHE 15 N 0.85 -0.21 -0.96 0.00 3.04 -1.47 -1.38 116.94 116.81 2gut h PHE 15 Ca 0.49 -0.01 0.11 0.00 3.98 0.00 0.00 57.97 62.55 2gut h PHE 15 Cb 0.64 0.07 -0.08 0.00 2.56 0.00 0.00 35.95 39.15 2gut h PHE 15 CO -0.00 -0.13 0.61 -0.09 -2.02 0.00 0.00 178.31 176.68 2gut h ARG 16 N -0.26 0.90 0.52 1.11 2.43 -1.30 -1.92 114.38 115.86 2gut h ARG 16 Ca -0.02 -0.05 -0.02 0.00 -0.81 0.00 0.00 59.98 59.07 2gut h ARG 16 Cb 0.18 -0.20 -0.01 0.00 -0.42 0.00 0.00 29.97 29.51 2gut h ARG 16 CO 0.04 0.60 -0.41 0.37 -1.51 0.00 0.00 179.97 179.06 2gut h GLN 17 N 0.93 -0.87 -0.56 0.20 -0.00 -0.00 0.28 115.11 115.09 2gut h GLN 17 Ca 0.46 0.06 0.11 0.00 -0.00 0.00 0.00 58.65 59.28 2gut h GLN 17 Cb 0.49 0.20 -0.09 0.00 0.00 0.00 0.00 27.48 28.07 2gut h GLN 17 CO -0.23 -0.58 0.04 0.87 0.00 0.00 0.00 178.83 178.93 2gut h LYS 18 N -0.90 0.15 -0.81 1.69 1.57 -0.95 -0.52 116.57 116.80 2gut h LYS 18 Ca -0.07 -0.01 0.02 0.00 -1.87 0.00 0.00 60.65 58.72 2gut h LYS 18 Cb 0.75 -0.03 -0.04 0.00 0.08 0.00 0.00 32.23 32.98 2gut h LYS 18 CO 0.01 0.10 0.53 -0.07 -0.57 0.00 0.00 179.45 179.45 2gut h LEU 19 N 0.16 0.91 -0.75 2.94 -0.00 -1.15 -2.31 115.31 115.11 2gut h LEU 19 Ca 0.29 -0.02 0.05 0.00 -0.00 0.00 0.00 57.88 58.20 2gut h LEU 19 Cb 0.44 -0.22 -0.05 0.00 -0.00 0.00 0.00 40.66 40.83 2gut h LEU 19 CO -0.44 0.65 0.45 0.58 -0.00 0.00 0.00 178.44 179.67 2gut h VAL 20 N 1.07 1.02 -0.63 1.22 2.07 0.11 -2.10 116.25 119.02 2gut h VAL 20 Ca 0.31 -0.28 -0.02 0.00 0.82 0.00 0.00 66.70 67.52 2gut h VAL 20 Cb -0.08 0.12 -0.03 0.00 -1.52 0.00 0.00 31.29 29.78 2gut h VAL 20 CO -0.08 0.15 0.31 -1.28 0.02 0.00 0.00 177.57 176.69 2gut h SER 21 N 0.83 0.81 -0.05 0.57 0.87 -0.81 -1.92 113.55 113.85 2gut h SER 21 Ca 0.32 -0.12 0.03 0.00 -1.23 0.00 0.00 61.79 60.79 2gut h SER 21 Cb 0.14 -0.21 -0.03 0.00 -0.44 0.00 0.00 62.40 61.87 2gut h SER 21 CO -0.16 0.71 -0.10 1.56 -0.53 0.00 0.00 176.83 178.30 2gut h GLN 22 N 0.86 -0.15 -0.61 2.24 1.08 -0.94 0.12 115.11 117.72 2gut h GLN 22 Ca 0.22 0.01 0.00 0.00 -1.45 0.00 0.00 58.65 57.43 2gut h GLN 22 Cb 0.10 0.03 -0.03 0.00 -0.05 0.00 0.00 27.48 27.53 2gut h GLN 22 CO -0.03 -0.10 0.40 0.82 -0.95 0.00 0.00 178.83 178.97 2gut h ILE 23 N -0.15 1.16 -0.08 2.54 2.04 -1.27 -0.60 117.51 121.16 2gut h ILE 23 Ca 0.06 -0.30 -0.13 0.00 1.00 0.00 0.00 64.86 65.48 2gut h ILE 23 Cb 0.23 0.27 -0.01 0.00 -0.74 0.00 0.00 36.82 36.57 2gut h ILE 23 CO -0.14 0.16 -0.55 -0.08 0.00 0.00 0.00 178.15 177.53 2gut h GLU 24 N 0.83 0.23 -0.00 2.37 4.22 -0.62 -2.31 114.58 119.29 2gut h GLU 24 Ca 0.22 -0.14 -0.00 0.00 0.08 0.00 0.00 59.36 59.52 2gut h GLU 24 Cb -0.08 0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.18 2gut h GLU 24 CO -0.05 0.72 -0.01 0.22 -2.18 0.00 0.00 179.01 177.71 2gut h ASP 25 N 0.18 0.02 -0.71 1.04 3.58 0.13 -2.26 116.42 118.40 2gut h ASP 25 Ca 0.00 -0.63 0.03 0.00 0.42 0.00 0.00 57.03 56.85 2gut h ASP 25 Cb 1.02 -0.00 -0.05 0.00 1.72 0.00 0.00 39.33 42.03 2gut h ASP 25 CO 0.08 0.64 0.45 0.00 -2.88 0.00 0.00 179.24 177.53 2gut h ALA 26 N 0.37 0.93 -0.39 -0.78 0.00 -1.18 -2.48 119.26 115.74 2gut h ALA 26 Ca -0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 2gut h ALA 26 Cb 0.64 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.19 2gut h ALA 26 CO 0.00 0.22 0.14 0.52 0.00 0.00 0.00 179.25 180.14 2gut h MET 27 N 0.87 0.59 -0.16 0.00 2.86 -1.48 0.28 114.93 117.89 2gut h MET 27 Ca 0.29 -0.11 0.05 0.00 -2.06 0.00 0.00 59.70 57.87 2gut h MET 27 Cb 0.03 -0.09 -0.06 0.00 0.06 0.00 0.00 31.60 31.53 2gut h MET 27 CO -0.11 0.57 -0.28 -0.09 1.06 0.00 0.00 176.91 178.06 2gut h ARG 28 N 0.48 -0.32 0.00 1.72 2.43 -0.98 -0.58 114.38 117.13 2gut h ARG 28 Ca 0.13 0.02 -0.05 0.00 -0.81 0.00 0.00 59.98 59.27 2gut h ARG 28 Cb 0.21 0.07 -0.01 0.00 -0.42 0.00 0.00 29.97 29.82 2gut h ARG 28 CO -0.01 -0.21 -0.24 -0.22 -1.51 0.00 0.00 179.97 177.78 2gut h LYS 29 N -0.33 0.00 0.00 0.20 3.64 -1.39 -3.00 116.57 115.70 2gut h LYS 29 Ca 0.11 0.00 -0.06 0.00 -1.27 0.00 0.00 60.65 59.43 2gut h LYS 29 Cb 0.50 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.31 2gut h LYS 29 CO -0.35 0.24 -0.29 0.00 -2.27 0.00 0.00 179.45 176.79 2gut h ALA 30 N 1.76 1.36 -4.92 5.00 0.00 0.10 -3.48 119.26 119.08 2gut h ALA 30 Ca -0.00 -0.26 0.00 0.00 0.00 0.00 0.00 54.91 54.65 2gut h ALA 30 Cb 0.88 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.63 2gut h ALA 30 CO 0.03 0.36 -0.33 0.41 0.00 0.00 0.00 179.25 179.72 2gut n GLY 31 N -0.51 -1.19 0.62 0.00 0.00 -0.46 -4.34 105.19 99.32 2gut n GLY 31 Ca -0.02 0.89 0.00 0.00 0.00 0.00 0.00 46.02 46.89 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 -0.62 0.00 -2.54 1.61 0.24 -1.26 -4.99 118.33 110.77 2gut n VAL 32 Ca 0.08 0.00 -0.02 0.00 -2.04 0.00 0.00 64.34 62.35 2gut n VAL 32 Cb 0.41 -0.58 -0.02 0.00 -1.47 0.00 0.00 33.84 32.18 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 -1.75 -3.55 0.07 2.33 0.00 -1.26 -5.01 120.51 111.33 2gut n ALA 33 Ca 0.00 1.28 0.00 0.00 0.00 0.00 0.00 53.44 54.72 2gut n ALA 33 Cb 0.00 -2.51 0.00 0.00 0.00 0.00 0.00 19.45 16.94 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 1.05 -2.76 -0.54 0.00 -0.00 -1.26 -5.15 115.22 106.57 2gut n HIS 34 Ca -0.18 0.49 -0.28 0.00 -0.00 0.00 0.00 57.72 57.74 2gut n HIS 34 Cb 0.28 1.48 0.20 0.00 -0.00 0.00 0.00 29.99 31.95 2gut n HIS 34 CO 0.00 0.00 0.00 0.43 -0.00 0.00 0.00 176.34 176.77 2gut n SER 35 N -2.67 -2.67 0.03 0.26 7.64 -1.26 -4.92 113.62 110.03 2gut n SER 35 Ca 0.00 -0.30 -0.03 0.00 1.01 0.00 0.00 58.87 59.55 2gut n SER 35 Cb 0.00 -0.97 -0.02 0.00 -1.01 0.00 0.00 64.21 62.21 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 -2.54 -0.13 -1.06 1.43 3.11 -2.01 -3.48 116.57 111.89 2gut h LYS 36 Ca -0.48 0.01 0.34 0.00 -2.81 0.00 0.00 60.65 57.71 2gut h LYS 36 Cb 1.23 0.03 -0.20 0.00 -1.00 0.00 0.00 32.23 32.29 2gut h LYS 36 CO 0.34 -0.09 0.97 0.45 -2.81 0.00 0.00 179.45 178.32 2gut s SER 37 N -2.76 -0.02 0.14 4.20 0.15 -1.26 -5.00 113.70 109.16 2gut s SER 37 Ca -0.03 -0.00 -0.24 0.00 0.70 0.00 0.00 55.95 56.38 2gut s SER 37 Cb 0.01 0.02 0.01 0.00 -1.71 0.00 0.00 66.02 64.35 2gut s SER 37 CO 0.10 -0.03 1.63 -1.28 1.20 0.00 0.00 173.24 174.85 2gut h SER 38 N 2.00 -0.83 -0.88 5.45 0.87 -1.95 0.33 113.55 118.55 2gut h SER 38 Ca -0.06 0.14 0.18 0.00 -1.23 0.00 0.00 61.79 60.82 2gut h SER 38 Cb 1.13 0.38 -0.11 0.00 -0.44 0.00 0.00 62.40 63.36 2gut h SER 38 CO 0.20 -0.30 0.43 0.11 -0.53 0.00 0.00 176.83 176.74 2gut h LYS 39 N -0.29 0.52 -0.06 2.24 1.79 -1.96 0.28 116.57 119.08 2gut h LYS 39 Ca 0.12 -0.03 -0.16 0.00 -2.18 0.00 0.00 60.65 58.40 2gut h LYS 39 Cb 0.48 -0.12 -0.01 0.00 -1.58 0.00 0.00 32.23 31.00 2gut h LYS 39 CO -0.37 0.35 -0.66 -0.44 -1.08 0.00 0.00 179.45 177.25 2gut h ASP 40 N 0.54 0.30 0.35 0.86 5.19 -1.59 -1.96 116.42 120.11 2gut h ASP 40 Ca 0.51 -0.19 -0.02 0.00 -0.62 0.00 0.00 57.03 56.71 2gut h ASP 40 Cb 0.84 -0.09 0.00 0.00 0.18 0.00 0.00 39.33 40.26 2gut h ASP 40 CO -0.43 0.88 -0.17 0.24 -3.12 0.00 0.00 179.24 176.64 2gut h MET 41 N 0.19 -0.45 -0.83 3.56 2.86 0.25 -2.38 114.93 118.12 2gut h MET 41 Ca -0.01 0.03 0.00 0.00 -2.06 0.00 0.00 59.70 57.66 2gut h MET 41 Cb 1.19 0.10 -0.04 0.00 0.06 0.00 0.00 31.60 32.91 2gut h MET 41 CO 0.10 -0.12 0.53 0.93 1.06 0.00 0.00 176.91 179.41 2gut h GLU 42 N -0.88 1.11 -0.18 1.72 3.07 -0.68 -2.26 114.58 116.48 2gut h GLU 42 Ca -0.05 -0.08 0.01 0.00 -0.50 0.00 0.00 59.36 58.75 2gut h GLU 42 Cb 0.53 -0.24 -0.02 0.00 -0.84 0.00 0.00 28.75 28.18 2gut h GLU 42 CO 0.08 0.75 0.07 0.77 -1.40 0.00 0.00 179.01 179.28 2gut h SER 43 N 1.14 0.09 -0.88 1.42 0.02 -1.37 -1.84 113.55 112.13 2gut h SER 43 Ca 0.30 0.01 0.00 0.00 -0.84 0.00 0.00 61.79 61.27 2gut h SER 43 Cb -0.10 -0.00 -0.04 0.00 0.14 0.00 0.00 62.40 62.40 2gut h SER 43 CO -0.06 0.08 0.56 -0.74 -1.14 0.00 0.00 176.83 175.53 2gut h HIS 44 N 0.16 1.14 -0.64 3.45 -0.00 -1.08 -2.08 115.15 116.11 2gut h HIS 44 Ca 0.07 0.01 0.00 0.00 -0.00 0.00 0.00 60.37 60.46 2gut h HIS 44 Cb 0.03 -0.38 -0.03 0.00 -0.00 0.00 0.00 27.41 27.03 2gut h HIS 44 CO -0.10 0.74 0.40 0.28 -0.00 0.00 0.00 177.93 179.25 2gut h VAL 45 N 1.20 1.17 0.53 5.26 2.07 -0.98 -0.63 116.25 124.88 2gut h VAL 45 Ca 0.32 -0.34 -0.03 0.00 0.82 0.00 0.00 66.70 67.47 2gut h VAL 45 Cb -0.10 0.25 0.01 0.00 -1.52 0.00 0.00 31.29 29.93 2gut h VAL 45 CO -0.06 0.17 -0.25 0.15 0.02 0.00 0.00 177.57 177.59 2gut h PHE 46 N 0.87 -0.66 0.00 1.57 3.57 -0.67 0.28 116.94 121.90 2gut h PHE 46 Ca 0.23 -0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.72 2gut h PHE 46 Cb -0.07 0.22 -0.00 0.00 2.79 0.00 0.00 35.95 38.89 2gut h PHE 46 CO 0.00 -0.33 -0.00 -0.07 -2.23 0.00 0.00 178.31 175.68 2gut h LEU 47 N -1.01 0.00 0.06 0.59 3.38 -1.32 -1.51 115.31 115.50 2gut h LEU 47 Ca -0.07 0.00 -0.31 0.00 0.09 0.00 0.00 57.88 57.59 2gut h LEU 47 Cb 0.62 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.34 2gut h LEU 47 CO 0.12 0.00 -1.69 0.50 0.09 0.00 0.00 178.44 177.47 2gut h LYS 48 N 0.00 0.13 -7.11 1.13 3.64 -0.90 -3.47 116.57 109.99 2gut h LYS 48 Ca -0.00 -0.22 -0.49 0.00 -1.27 0.00 0.00 60.65 58.67 2gut h LYS 48 Cb 0.05 0.08 0.05 0.00 -0.41 0.00 0.00 32.23 32.01 2gut h LYS 48 CO 0.00 0.86 0.40 0.00 -2.27 0.00 0.00 179.45 178.44 2gut s ALA 49 N -2.60 2.77 -0.08 5.00 0.00 0.95 -4.98 121.76 122.82 2gut s ALA 49 Ca -0.10 0.61 0.14 0.00 0.00 0.00 0.00 51.96 52.62 2gut s ALA 49 Cb 0.07 -3.28 -0.21 0.00 0.00 0.00 0.00 23.12 19.71 2gut s ALA 49 CO 0.82 -0.60 0.19 1.63 0.00 0.00 0.00 175.76 177.81 2gut n LYS 50 N -1.37 1.06 -4.05 0.00 5.02 -1.26 -4.92 118.16 112.64 2gut n LYS 50 Ca 0.10 -0.07 -0.10 0.00 -2.02 0.00 0.00 58.31 56.21 2gut n LYS 50 Cb 0.52 -1.37 -0.08 0.00 -0.02 0.00 0.00 35.03 34.08 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 -2.71 0.05 0.55 -0.18 -4.23 -1.26 -5.01 115.64 102.84 2gut s THR 51 Ca -0.06 -1.60 0.28 0.00 -1.18 0.00 0.00 61.69 59.13 2gut s THR 51 Cb 0.07 -2.07 0.42 0.00 1.34 0.00 0.00 72.50 72.26 2gut s THR 51 CO 0.62 -0.22 1.94 0.08 -0.54 0.00 0.00 174.62 176.51 2gut h ARG 52 N 2.56 0.00 -0.01 3.99 0.11 -1.97 -0.98 114.38 118.08 2gut h ARG 52 Ca -0.32 0.00 -0.01 0.00 0.10 0.00 0.00 59.98 59.75 2gut h ARG 52 Cb 1.23 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.31 2gut h ARG 52 CO 0.49 0.00 -0.04 0.22 0.10 0.00 0.00 179.97 180.74 2gut h ASP 53 N 0.00 0.06 -0.21 0.08 1.82 -1.98 -1.94 116.42 114.25 2gut h ASP 53 Ca 0.29 -0.61 0.06 0.00 -0.39 0.00 0.00 57.03 56.37 2gut h ASP 53 Cb 1.25 -0.02 -0.06 0.00 0.68 0.00 0.00 39.33 41.18 2gut h ASP 53 CO -0.00 0.66 -0.19 -0.08 -1.61 0.00 0.00 179.24 178.01 2gut h GLU 54 N -0.54 -0.20 0.87 0.28 4.81 -1.59 0.25 114.58 118.46 2gut h GLU 54 Ca -0.00 0.01 -0.04 0.00 -0.13 0.00 0.00 59.36 59.20 2gut h GLU 54 Cb 0.65 0.04 0.01 0.00 0.63 0.00 0.00 28.75 30.09 2gut h GLU 54 CO 0.01 -0.13 -0.42 -0.92 -0.73 0.00 0.00 179.01 176.82 2gut h TYR 55 N -0.21 -1.09 -0.91 0.92 3.20 -1.53 -0.18 116.97 117.17 2gut h TYR 55 Ca 0.13 -0.03 0.26 0.00 3.14 0.00 0.00 58.73 62.23 2gut h TYR 55 Cb 0.39 0.36 -0.04 0.00 1.54 0.00 0.00 36.73 38.99 2gut h TYR 55 CO -0.34 -0.67 0.66 -0.07 -1.64 0.00 0.00 178.16 176.09 2gut h LEU 56 N -1.25 0.01 0.16 2.82 3.38 -1.19 0.30 115.31 119.54 2gut h LEU 56 Ca -0.12 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.84 2gut h LEU 56 Cb 0.90 -0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.66 2gut h LEU 56 CO 0.20 0.00 -0.08 -1.28 0.09 0.00 0.00 178.44 177.37 2gut h SER 57 N 0.01 -0.19 -0.80 -0.43 0.87 -0.13 -2.39 113.55 110.50 2gut h SER 57 Ca 0.44 -0.29 0.02 0.00 -1.23 0.00 0.00 61.79 60.73 2gut h SER 57 Cb 1.73 0.05 -0.04 0.00 -0.44 0.00 0.00 62.40 63.69 2gut h SER 57 CO -0.01 0.38 0.53 -0.07 -0.53 0.00 0.00 176.83 177.13 2gut h LEU 58 N -0.95 0.89 0.59 2.23 3.38 -0.08 -2.12 115.31 119.25 2gut h LEU 58 Ca -0.02 -0.02 -0.03 0.00 0.09 0.00 0.00 57.88 57.90 2gut h LEU 58 Cb 0.46 -0.22 0.01 0.00 0.09 0.00 0.00 40.66 41.00 2gut h LEU 58 CO 0.04 0.63 -0.28 0.58 0.09 0.00 0.00 178.44 179.49 2gut h VAL 59 N 1.04 0.34 -0.24 1.22 2.07 -0.54 -2.24 116.25 117.90 2gut h VAL 59 Ca 0.30 -0.24 0.06 0.00 0.82 0.00 0.00 66.70 67.65 2gut h VAL 59 Cb -0.06 0.42 -0.07 0.00 -1.52 0.00 0.00 31.29 30.06 2gut h VAL 59 CO -0.08 0.03 -0.33 0.00 0.02 0.00 0.00 177.57 177.22 2gut h ALA 60 N -0.67 -0.31 -0.77 1.67 0.00 -1.26 -0.73 119.26 117.20 2gut h ALA 60 Ca -0.08 0.05 0.16 0.00 0.00 0.00 0.00 54.91 55.04 2gut h ALA 60 Cb 0.66 0.66 -0.10 0.00 0.00 0.00 0.00 17.79 19.01 2gut h ALA 60 CO 0.13 -0.78 0.29 0.00 0.00 0.00 0.00 179.25 178.90 2gut h ARG 61 N -0.34 0.40 0.45 0.00 3.08 -1.41 0.21 114.38 116.77 2gut h ARG 61 Ca 0.12 -0.02 -0.02 0.00 0.07 0.00 0.00 59.98 60.13 2gut h ARG 61 Cb 0.54 -0.09 0.00 0.00 0.08 0.00 0.00 29.97 30.51 2gut h ARG 61 CO -0.43 0.26 -0.22 1.25 -1.07 0.00 0.00 179.97 179.77 2gut h LEU 62 N 0.41 -0.51 -0.09 3.04 6.46 -0.57 -0.22 115.31 123.83 2gut h LEU 62 Ca 0.44 0.02 0.02 0.00 -0.12 0.00 0.00 57.88 58.23 2gut h LEU 62 Cb 0.70 0.13 -0.02 0.00 -0.73 0.00 0.00 40.66 40.75 2gut h LEU 62 CO -0.44 -0.37 -0.05 0.40 -0.62 0.00 0.00 178.44 177.37 2gut h ILE 63 N -0.61 0.85 -0.62 4.05 2.04 -0.37 -1.93 117.51 120.92 2gut h ILE 63 Ca -0.06 0.00 0.08 0.00 1.00 0.00 0.00 64.86 65.88 2gut h ILE 63 Cb 0.47 0.85 -0.07 0.00 -0.74 0.00 0.00 36.82 37.33 2gut h ILE 63 CO 0.10 0.00 0.28 0.40 0.00 0.00 0.00 178.15 178.93 2gut h ILE 64 N -0.04 0.84 -0.51 -0.67 2.04 -0.55 -0.49 117.51 118.13 2gut h ILE 64 Ca 0.05 -0.17 0.01 0.00 1.00 0.00 0.00 64.86 65.76 2gut h ILE 64 Cb 0.12 0.30 -0.03 0.00 -0.74 0.00 0.00 36.82 36.47 2gut h ILE 64 CO -0.12 0.09 0.34 -0.74 0.00 0.00 0.00 178.15 177.72 2gut h HIS 65 N 0.50 0.62 -0.25 1.37 2.76 -0.62 -1.93 115.15 117.59 2gut h HIS 65 Ca 0.30 0.01 -0.07 0.00 -2.20 0.00 0.00 60.37 58.42 2gut h HIS 65 Cb 0.32 -0.21 -0.01 0.00 1.55 0.00 0.00 27.41 29.06 2gut h HIS 65 CO -0.13 0.38 -0.11 0.74 -1.30 0.00 0.00 177.93 177.50 2gut h PHE 66 N 0.66 0.60 -0.63 5.26 0.04 -0.35 -2.16 116.94 120.36 2gut h PHE 66 Ca 0.19 -0.15 -0.01 0.00 2.80 0.00 0.00 57.97 60.81 2gut h PHE 66 Cb -0.02 -0.14 -0.03 0.00 2.20 0.00 0.00 35.95 37.96 2gut h PHE 66 CO -0.00 0.78 0.36 0.00 -0.60 0.00 0.00 178.31 178.85 2gut h ARG 67 N 0.25 0.86 -0.02 1.51 3.08 -0.79 -2.44 114.38 116.82 2gut h ARG 67 Ca 0.06 -0.08 -0.01 0.00 0.07 0.00 0.00 59.98 60.02 2gut h ARG 67 Cb 0.62 -0.18 -0.00 0.00 0.08 0.00 0.00 29.97 30.49 2gut h ARG 67 CO 0.04 0.62 -0.01 -0.44 -1.07 0.00 0.00 179.97 179.11 2gut h ASP 68 N 0.87 0.05 -0.57 7.04 3.32 -1.26 0.21 116.42 126.07 2gut h ASP 68 Ca 0.23 -0.38 0.11 0.00 0.02 0.00 0.00 57.03 57.00 2gut h ASP 68 Cb -0.00 -0.01 -0.08 0.00 0.22 0.00 0.00 39.33 39.45 2gut h ASP 68 CO -0.04 0.41 0.10 0.40 -1.72 0.00 0.00 179.24 178.39 2gut h ILE 69 N -0.32 0.63 0.00 0.35 2.04 -1.13 0.12 117.51 119.20 2gut h ILE 69 Ca 0.01 -0.08 -0.10 0.00 1.00 0.00 0.00 64.86 65.69 2gut h ILE 69 Cb 0.39 0.39 -0.01 0.00 -0.74 0.00 0.00 36.82 36.85 2gut h ILE 69 CO 0.00 0.04 -0.47 -0.74 0.00 0.00 0.00 178.15 176.98 2gut h HIS 70 N 0.22 0.00 -0.07 1.37 2.76 -1.43 -3.16 115.15 114.84 2gut h HIS 70 Ca 0.30 0.00 -0.06 0.00 -2.20 0.00 0.00 60.37 58.41 2gut h HIS 70 Cb 0.44 0.00 -0.01 0.00 1.55 0.00 0.00 27.41 29.39 2gut h HIS 70 CO -0.26 0.47 -0.22 -0.97 -1.30 0.00 0.00 177.93 175.65 2gut h ASN 71 N 0.00 0.10 -2.59 3.26 -0.73 0.14 -3.43 115.58 112.33 2gut h ASN 71 Ca -0.00 -0.02 -0.47 0.00 1.87 0.00 0.00 56.30 57.67 2gut h ASN 71 Cb 1.22 -0.03 0.23 0.00 0.27 0.00 0.00 38.32 40.01 2gut h ASN 71 CO 0.06 0.33 -0.90 0.29 -0.37 0.00 0.00 177.43 176.84 2gut n LYS 72 N -4.24 -1.45 -1.51 6.67 4.76 -0.59 -4.67 118.16 117.14 2gut n LYS 72 Ca -0.02 -0.40 -0.42 0.00 -2.87 0.00 0.00 58.31 54.60 2gut n LYS 72 Cb 0.30 -1.77 -0.07 0.00 -1.84 0.00 0.00 35.03 31.65 2gut n LYS 72 CO 0.00 0.00 0.00 1.17 -1.37 0.00 0.00 177.40 177.20 2gut n LYS 73 N -2.27 0.82 -2.68 1.97 0.00 -1.26 -4.66 118.16 110.08 2gut n LYS 73 Ca 0.02 0.11 -0.02 0.00 0.00 0.00 0.00 58.31 58.42 2gut n LYS 73 Cb 0.60 -2.63 0.13 0.00 0.00 0.00 0.00 35.03 33.12 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 12.48 -1.33 -3.24 3.14 7.64 -1.26 -5.03 113.62 126.02 2gut n SER 74 Ca 0.46 -2.21 -0.10 0.00 1.01 0.00 0.00 58.87 58.02 2gut n SER 74 Cb 0.31 0.64 0.03 0.00 -1.01 0.00 0.00 64.21 64.18 2gut n SER 74 CO 0.00 0.00 0.00 1.67 -3.01 0.00 0.00 175.04 173.70 2gut n GLN 75 N -1.51 -1.66 -4.17 1.43 -0.06 -1.26 -5.04 117.38 105.11 2gut n GLN 75 Ca -0.17 1.12 -0.23 0.00 -2.00 0.00 0.00 57.00 55.71 2gut n GLN 75 Cb 0.88 -5.41 -0.06 0.00 -4.06 0.00 0.00 30.24 21.59 2gut n GLN 75 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 2gut n ALA 76 N -2.61 0.49 -3.46 1.69 0.00 -1.26 -5.15 120.51 110.21 2gut n ALA 76 Ca -0.05 -1.87 -0.18 0.00 0.00 0.00 0.00 53.44 51.34 2gut n ALA 76 Cb 0.57 1.22 -0.12 0.00 0.00 0.00 0.00 19.45 21.12 2gut n ALA 76 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 2gut s SER 77 N -3.26 1.53 0.00 0.00 1.04 -1.26 -5.16 113.70 106.59 2gut s SER 77 Ca 0.15 -0.41 0.00 0.00 0.48 0.00 0.00 55.95 56.18 2gut s SER 77 Cb 0.01 0.41 0.00 0.00 0.10 0.00 0.00 66.02 66.54 2gut s SER 77 CO 0.11 -0.35 0.19 1.33 0.98 0.00 0.00 173.24 175.50