#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 -3.42 -2.92 4.61 0.00 -1.26 -4.91 120.51 112.61 2gut n ALA 3 Ca 0.00 0.74 -0.13 0.00 0.00 0.00 0.00 53.44 54.05 2gut n ALA 3 Cb 0.00 -1.37 0.04 0.00 0.00 0.00 0.00 19.45 18.12 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 -4.13 1.01 -3.53 0.00 2.00 -1.26 -5.14 117.12 106.06 2gut n MET 4 Ca -0.06 -2.57 -0.19 0.00 0.00 0.00 0.00 57.70 54.87 2gut n MET 4 Cb 0.62 -1.30 -0.01 0.00 0.00 0.00 0.00 33.22 32.53 2gut n MET 4 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 175.97 176.17 2gut s GLY 5 N -1.80 1.69 -0.03 3.03 0.00 -1.26 -5.04 107.32 103.91 2gut s GLY 5 Ca 0.30 -1.54 0.16 0.00 0.00 0.00 0.00 44.72 43.64 2gut s GLY 5 CO -0.06 -1.45 1.12 -0.18 0.00 0.00 0.00 173.10 172.53 2gut n GLN 6 N -1.58 0.26 -3.33 2.90 7.27 -1.26 -5.03 117.38 116.61 2gut n GLN 6 Ca 0.00 -1.87 -0.10 0.00 0.07 0.00 0.00 57.00 55.10 2gut n GLN 6 Cb 0.59 -0.43 0.01 0.00 2.41 0.00 0.00 30.24 32.81 2gut n GLN 6 CO 0.00 0.00 0.00 0.39 0.07 0.00 0.00 177.06 177.52 2gut n GLU 7 N 0.04 -1.42 -3.64 3.69 1.02 -1.26 -5.02 120.64 114.04 2gut n GLU 7 Ca 0.06 1.17 -0.08 0.00 -0.02 0.00 0.00 57.16 58.29 2gut n GLU 7 Cb 0.93 -4.66 -0.07 0.00 -0.02 0.00 0.00 31.44 27.62 2gut n GLU 7 CO 0.00 0.00 0.00 0.95 1.18 0.00 0.00 177.13 179.26 2gut s THR 8 N -3.06 0.00 -1.18 2.62 -4.23 -1.26 -5.00 115.64 103.53 2gut s THR 8 Ca 0.07 0.00 -0.11 0.00 -1.18 0.00 0.00 61.69 60.46 2gut s THR 8 Cb -0.02 -1.00 -0.02 0.00 1.34 0.00 0.00 72.50 72.80 2gut s THR 8 CO 0.80 0.00 0.77 0.47 -0.54 0.00 0.00 174.62 176.12 2gut n ASP 9 N 2.20 -4.13 0.00 3.99 8.00 -1.26 -4.85 116.55 120.49 2gut n ASP 9 Ca -0.12 -0.91 0.15 0.00 0.71 0.00 0.00 54.79 54.62 2gut n ASP 9 Cb 0.56 -3.88 0.84 0.00 -0.02 0.00 0.00 41.12 38.62 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 -4.04 0.00 0.51 1.24 4.27 -1.26 -2.88 117.44 115.28 2gut n TRP 10 Ca -0.16 0.00 0.12 0.00 -3.89 0.00 0.00 57.50 53.57 2gut n TRP 10 Cb 0.63 -0.13 0.08 0.00 -1.36 0.00 0.00 31.31 30.53 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 -1.13 0.33 -1.89 -2.67 1.74 -1.26 -4.27 116.66 107.51 2gut n ARG 11 Ca 0.19 0.04 -0.40 0.00 -0.77 0.00 0.00 57.85 56.92 2gut n ARG 11 Cb 0.16 -1.65 0.01 0.00 -1.02 0.00 0.00 32.46 29.96 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 -4.20 6.09 0.15 0.55 0.15 -1.14 -4.86 113.70 110.43 2gut s SER 12 Ca 0.04 2.84 -0.19 0.00 0.70 0.00 0.00 55.95 59.34 2gut s SER 12 Cb 0.13 -2.65 0.04 0.00 -1.71 0.00 0.00 66.02 61.84 2gut s SER 12 CO 0.77 -1.02 1.68 0.74 1.20 0.00 0.00 173.24 176.60 2gut h THR 13 N 2.44 0.65 -0.28 6.45 2.02 -1.91 -2.21 112.91 120.08 2gut h THR 13 Ca -0.50 0.00 0.06 0.00 0.77 0.00 0.00 66.41 66.74 2gut h THR 13 Cb 1.26 0.65 -0.06 0.00 -1.74 0.00 0.00 68.15 68.25 2gut h THR 13 CO 0.62 0.00 -0.14 0.00 0.37 0.00 0.00 175.52 176.37 2gut h ALA 14 N 1.26 0.08 0.02 6.16 0.00 -1.96 0.50 119.26 125.31 2gut h ALA 14 Ca 0.15 0.10 0.00 0.00 0.00 0.00 0.00 54.91 55.16 2gut h ALA 14 Cb 0.26 0.34 -0.00 0.00 0.00 0.00 0.00 17.79 18.38 2gut h ALA 14 CO -0.33 -0.54 -0.06 0.35 0.00 0.00 0.00 179.25 178.67 2gut h PHE 15 N -0.11 -0.17 -0.51 0.00 3.04 -1.71 0.16 116.94 117.64 2gut h PHE 15 Ca 0.15 0.00 0.09 0.00 3.98 0.00 0.00 57.97 62.19 2gut h PHE 15 Cb 0.33 0.07 -0.07 0.00 2.56 0.00 0.00 35.95 38.84 2gut h PHE 15 CO -0.33 -0.07 0.07 -0.09 -2.02 0.00 0.00 178.31 175.87 2gut h ARG 16 N -0.09 0.19 -0.54 1.11 2.43 -1.33 -1.68 114.38 114.48 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 0.09 -0.04 -0.09 0.00 -0.42 0.00 0.00 29.97 29.50 2gut h ARG 16 CO -0.03 0.13 -0.03 0.37 -1.51 0.00 0.00 179.97 178.90 2gut h GLN 17 N 0.20 0.09 0.24 0.20 -0.00 0.24 0.75 115.11 116.82 2gut h GLN 17 Ca 0.26 -0.01 0.01 0.00 -0.00 0.00 0.00 58.65 58.91 2gut h GLN 17 Cb 0.36 -0.02 -0.03 0.00 0.00 0.00 0.00 27.48 27.80 2gut h GLN 17 CO -0.36 0.06 -0.30 0.87 0.00 0.00 0.00 178.83 179.09 2gut h LYS 18 N 0.09 -0.58 -0.63 1.69 1.57 0.23 -2.43 116.57 116.52 2gut h LYS 18 Ca 0.27 0.04 0.09 0.00 -1.87 0.00 0.00 60.65 59.18 2gut h LYS 18 Cb 0.43 0.13 -0.07 0.00 0.08 0.00 0.00 32.23 32.80 2gut h LYS 18 CO -0.48 -0.38 0.27 -0.07 -0.57 0.00 0.00 179.45 178.22 2gut h LEU 19 N -0.60 0.32 -0.48 2.94 4.07 -0.91 -2.10 115.31 118.55 2gut h LEU 19 Ca 0.00 0.07 0.10 0.00 0.08 0.00 0.00 57.88 58.13 2gut h LEU 19 Cb 0.57 0.02 -0.10 0.00 1.08 0.00 0.00 40.66 42.24 2gut h LEU 19 CO -0.10 0.19 -0.18 0.58 -1.08 0.00 0.00 178.44 177.85 2gut h VAL 20 N 0.48 0.41 -0.23 1.22 2.07 -0.46 -0.51 116.25 119.24 2gut h VAL 20 Ca 0.31 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.85 2gut h VAL 20 Cb 0.35 0.41 -0.02 0.00 -1.52 0.00 0.00 31.29 30.51 2gut h VAL 20 CO -0.28 0.00 0.10 0.28 0.02 0.00 0.00 177.57 177.69 2gut h SER 21 N -0.07 0.14 -0.20 0.57 0.02 -0.93 -1.77 113.55 111.31 2gut h SER 21 Ca 0.23 0.02 0.05 0.00 -0.84 0.00 0.00 61.79 61.25 2gut h SER 21 Cb 0.43 -0.01 -0.06 0.00 0.14 0.00 0.00 62.40 62.90 2gut h SER 21 CO -0.54 0.11 -0.19 1.56 -1.14 0.00 0.00 176.83 176.63 2gut h GLN 22 N 0.22 -0.20 -0.63 3.45 1.08 -0.78 0.22 115.11 118.47 2gut h GLN 22 Ca 0.10 0.01 0.06 0.00 -1.45 0.00 0.00 58.65 57.37 2gut h GLN 22 Cb 0.04 0.05 -0.04 0.00 -0.05 0.00 0.00 27.48 27.48 2gut h GLN 22 CO -0.08 -0.13 0.42 0.82 -0.95 0.00 0.00 178.83 178.90 2gut h ILE 23 N -0.21 1.00 -0.14 2.54 2.04 -0.90 0.96 117.51 122.81 2gut h ILE 23 Ca 0.12 -0.21 -0.18 0.00 1.00 0.00 0.00 64.86 65.59 2gut h ILE 23 Cb 0.39 0.32 -0.00 0.00 -0.74 0.00 0.00 36.82 36.79 2gut h ILE 23 CO -0.32 0.11 -0.67 -0.08 0.00 0.00 0.00 178.15 177.20 2gut h GLU 24 N 0.62 0.54 -0.11 2.37 4.22 -0.25 -2.33 114.58 119.64 2gut h GLU 24 Ca 0.27 -0.40 -0.07 0.00 0.08 0.00 0.00 59.36 59.24 2gut h GLU 24 Cb 0.28 0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.60 2gut h GLU 24 CO -0.08 1.02 -0.21 0.22 -2.18 0.00 0.00 179.01 177.78 2gut h ASP 25 N 0.39 0.38 -0.61 1.04 3.58 0.46 -2.36 116.42 119.30 2gut h ASP 25 Ca -0.02 -0.55 -0.00 0.00 0.42 0.00 0.00 57.03 56.88 2gut h ASP 25 Cb 1.24 -0.11 -0.03 0.00 1.72 0.00 0.00 39.33 42.15 2gut h ASP 25 CO 0.12 0.85 0.38 0.00 -2.88 0.00 0.00 179.24 177.71 2gut h ALA 26 N 0.53 0.77 -0.35 -0.78 0.00 -0.90 -2.52 119.26 116.00 2gut h ALA 26 Ca 0.01 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 2gut h ALA 26 Cb 0.79 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 18.31 2gut h ALA 26 CO 0.05 0.24 0.18 1.98 0.00 0.00 0.00 179.25 181.70 2gut h MET 27 N 0.82 0.50 -0.00 0.00 4.05 -1.45 0.30 114.93 119.16 2gut h MET 27 Ca 0.22 -0.07 0.03 0.00 -0.28 0.00 0.00 59.70 59.60 2gut h MET 27 Cb -0.04 -0.09 -0.05 0.00 -0.80 0.00 0.00 31.60 30.61 2gut h MET 27 CO -0.04 0.44 -0.35 -0.09 0.23 0.00 0.00 176.91 177.10 2gut h ARG 28 N 0.44 -0.48 0.00 0.39 2.43 -1.16 -0.66 114.38 115.34 2gut h ARG 28 Ca 0.12 0.03 -0.05 0.00 -0.81 0.00 0.00 59.98 59.28 2gut h ARG 28 Cb 0.09 0.11 -0.01 0.00 -0.42 0.00 0.00 29.97 29.75 2gut h ARG 28 CO -0.02 -0.32 -0.22 -0.22 -1.51 0.00 0.00 179.97 177.68 2gut h LYS 29 N -0.50 0.00 0.00 0.20 3.64 -1.38 -2.75 116.57 115.78 2gut h LYS 29 Ca 0.06 0.00 -0.06 0.00 -1.27 0.00 0.00 60.65 59.37 2gut h LYS 29 Cb 0.59 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.40 2gut h LYS 29 CO -0.28 0.22 -0.31 0.00 -2.27 0.00 0.00 179.45 176.81 2gut h ALA 30 N 1.78 1.25 -4.71 5.00 0.00 0.93 -3.47 119.26 120.03 2gut h ALA 30 Ca -0.00 -0.28 0.00 0.00 0.00 0.00 0.00 54.91 54.63 2gut h ALA 30 Cb 0.70 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.44 2gut h ALA 30 CO 0.03 0.38 -0.25 0.41 0.00 0.00 0.00 179.25 179.82 2gut n GLY 31 N -0.32 -1.10 3.33 0.00 0.00 -0.39 -4.30 105.19 102.40 2gut n GLY 31 Ca -0.01 0.71 -0.17 0.00 0.00 0.00 0.00 46.02 46.55 2gut n GLY 31 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2gut s VAL 32 N -2.46 1.06 0.00 1.61 -7.23 -1.26 -5.00 120.40 107.14 2gut s VAL 32 Ca 0.13 -2.04 0.00 0.00 -1.81 0.00 0.00 61.98 58.26 2gut s VAL 32 Cb -0.04 -2.31 0.00 0.00 0.56 0.00 0.00 36.38 34.59 2gut s VAL 32 CO 0.57 -0.35 0.00 0.00 -0.31 0.00 0.00 175.10 175.00 2gut n ALA 33 N -0.41 1.95 -1.96 1.32 0.00 -1.26 -4.92 120.51 115.24 2gut n ALA 33 Ca -0.05 0.00 -0.37 0.00 0.00 0.00 0.00 53.44 53.02 2gut n ALA 33 Cb 0.64 0.26 -0.04 0.00 0.00 0.00 0.00 19.45 20.31 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 -1.98 3.11 -3.38 0.00 8.25 -1.26 -4.73 115.22 115.24 2gut n HIS 34 Ca 0.00 -2.05 0.03 0.00 -0.26 0.00 0.00 57.72 55.45 2gut n HIS 34 Cb 0.28 -2.42 -0.05 0.00 1.12 0.00 0.00 29.99 28.92 2gut n HIS 34 CO 0.00 0.00 0.00 -1.12 0.64 0.00 0.00 176.34 175.86 2gut s SER 35 N 5.23 -0.02 0.01 0.41 0.01 -1.26 -5.08 113.70 113.00 2gut s SER 35 Ca 0.60 0.03 -0.04 0.00 1.31 0.00 0.00 55.95 57.85 2gut s SER 35 Cb 0.05 1.02 -0.02 0.00 0.21 0.00 0.00 66.02 67.28 2gut s SER 35 CO 0.09 -0.00 1.07 0.50 0.41 0.00 0.00 173.24 175.31 2gut h LYS 36 N 6.14 -0.10 -1.23 12.44 3.11 -2.00 -3.48 116.57 131.46 2gut h LYS 36 Ca -0.19 0.01 0.27 0.00 -2.81 0.00 0.00 60.65 57.93 2gut h LYS 36 Cb 1.14 0.02 -0.22 0.00 -1.00 0.00 0.00 32.23 32.18 2gut h LYS 36 CO 0.14 -0.07 0.90 0.45 -2.81 0.00 0.00 179.45 178.06 2gut s SER 37 N -2.64 -0.08 0.28 4.20 0.15 -1.26 -4.99 113.70 109.36 2gut s SER 37 Ca -0.02 0.03 0.01 0.00 0.70 0.00 0.00 55.95 56.67 2gut s SER 37 Cb 0.01 0.08 0.60 0.00 -1.71 0.00 0.00 66.02 64.99 2gut s SER 37 CO 0.08 -0.11 1.77 0.77 1.20 0.00 0.00 173.24 176.95 2gut h SER 38 N 2.04 0.65 -0.19 5.45 4.64 -1.91 0.30 113.55 124.53 2gut h SER 38 Ca -0.07 0.09 -0.00 0.00 -0.47 0.00 0.00 61.79 61.34 2gut h SER 38 Cb 1.16 -0.02 -0.01 0.00 -0.31 0.00 0.00 62.40 63.21 2gut h SER 38 CO 0.21 0.27 0.11 0.50 -0.87 0.00 0.00 176.83 177.05 2gut h LYS 39 N 0.71 0.27 -0.54 4.77 3.64 -1.96 0.21 116.57 123.67 2gut h LYS 39 Ca 0.50 -0.03 -0.11 0.00 -1.27 0.00 0.00 60.65 59.75 2gut h LYS 39 Cb 0.72 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.46 2gut h LYS 39 CO -0.36 0.23 -0.08 -0.44 -2.27 0.00 0.00 179.45 176.53 2gut h ASP 40 N 0.22 0.98 0.02 4.20 5.19 -1.61 -2.04 116.42 123.38 2gut h ASP 40 Ca 0.07 -0.30 -0.00 0.00 -0.62 0.00 0.00 57.03 56.17 2gut h ASP 40 Cb 0.04 -0.26 0.00 0.00 0.18 0.00 0.00 39.33 39.29 2gut h ASP 40 CO -0.01 1.07 -0.01 0.24 -3.12 0.00 0.00 179.24 177.41 2gut h MET 41 N 0.88 -0.02 -0.06 3.56 2.86 -0.22 -2.45 114.93 119.47 2gut h MET 41 Ca 0.14 0.00 0.03 0.00 -2.06 0.00 0.00 59.70 57.81 2gut h MET 41 Cb 0.63 0.01 -0.03 0.00 0.06 0.00 0.00 31.60 32.26 2gut h MET 41 CO 0.04 0.26 -0.11 1.49 1.06 0.00 0.00 176.91 179.65 2gut h GLU 42 N -0.31 -0.16 -0.43 1.72 4.22 -0.56 -1.86 114.58 117.21 2gut h GLU 42 Ca -0.00 0.01 0.09 0.00 0.08 0.00 0.00 59.36 59.53 2gut h GLU 42 Cb 0.29 0.04 -0.08 0.00 0.50 0.00 0.00 28.75 29.50 2gut h GLU 42 CO 0.00 -0.11 -0.09 0.66 -2.18 0.00 0.00 179.01 177.30 2gut h SER 43 N -0.16 -0.36 -0.70 1.04 4.64 -1.38 -0.41 113.55 116.23 2gut h SER 43 Ca 0.06 0.12 0.08 0.00 -0.47 0.00 0.00 61.79 61.58 2gut h SER 43 Cb 0.25 0.25 -0.06 0.00 -0.31 0.00 0.00 62.40 62.53 2gut h SER 43 CO -0.15 -0.13 0.37 -0.74 -0.87 0.00 0.00 176.83 175.31 2gut h HIS 44 N 0.02 0.67 -0.06 4.77 -0.00 -1.07 -2.24 115.15 117.24 2gut h HIS 44 Ca 0.21 0.03 -0.00 0.00 -0.00 0.00 0.00 60.37 60.61 2gut h HIS 44 Cb 0.32 -0.20 -0.00 0.00 -0.00 0.00 0.00 27.41 27.53 2gut h HIS 44 CO -0.36 0.28 0.04 0.28 -0.00 0.00 0.00 177.93 178.17 2gut h VAL 45 N 0.65 1.06 -0.73 5.26 2.07 -0.37 0.14 116.25 124.33 2gut h VAL 45 Ca 0.33 -0.16 0.14 0.00 0.82 0.00 0.00 66.70 67.82 2gut h VAL 45 Cb 0.28 1.06 -0.10 0.00 -1.52 0.00 0.00 31.29 31.01 2gut h VAL 45 CO -0.23 0.05 0.26 0.15 0.02 0.00 0.00 177.57 177.83 2gut h PHE 46 N 0.03 0.44 0.00 1.57 3.04 -0.63 0.36 116.94 121.75 2gut h PHE 46 Ca 0.02 0.04 0.00 0.00 3.98 0.00 0.00 57.97 62.01 2gut h PHE 46 Cb 0.05 -0.08 0.00 0.00 2.56 0.00 0.00 35.95 38.48 2gut h PHE 46 CO -0.05 0.03 0.00 -0.07 -2.02 0.00 0.00 178.31 176.19 2gut h LEU 47 N 0.39 0.00 -0.05 0.59 3.38 -1.16 -3.01 115.31 115.45 2gut h LEU 47 Ca 0.40 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.37 2gut h LEU 47 Cb 0.62 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.37 2gut h LEU 47 CO -0.42 0.00 -0.35 1.17 0.09 0.00 0.00 178.44 178.93 2gut n LYS 48 N -3.09 0.10 -3.94 1.13 0.00 0.83 -4.87 118.16 108.32 2gut n LYS 48 Ca 0.03 -0.05 -0.30 0.00 0.00 0.00 0.00 58.31 58.00 2gut n LYS 48 Cb 0.48 -1.50 -0.04 0.00 0.00 0.00 0.00 35.03 33.97 2gut n LYS 48 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 2gut s ALA 49 N -2.93 3.95 -0.08 3.14 0.00 0.90 -4.98 121.76 121.76 2gut s ALA 49 Ca 0.14 -0.90 0.15 0.00 0.00 0.00 0.00 51.96 51.35 2gut s ALA 49 Cb 0.18 -1.77 -0.22 0.00 0.00 0.00 0.00 23.12 21.31 2gut s ALA 49 CO 0.64 0.77 0.22 1.63 0.00 0.00 0.00 175.76 179.01 2gut n LYS 50 N 0.15 0.96 -4.13 0.00 4.01 -1.26 -4.95 118.16 112.94 2gut n LYS 50 Ca -0.06 -0.09 -0.11 0.00 -0.51 0.00 0.00 58.31 57.54 2gut n LYS 50 Cb 0.52 -1.38 -0.08 0.00 -0.51 0.00 0.00 35.03 33.58 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 -2.78 0.00 0.62 -0.18 -4.23 -1.26 -5.01 115.64 102.79 2gut s THR 51 Ca -0.06 -1.78 0.32 0.00 -1.18 0.00 0.00 61.69 58.98 2gut s THR 51 Cb 0.08 -2.40 0.37 0.00 1.34 0.00 0.00 72.50 71.88 2gut s THR 51 CO 0.64 0.00 2.13 0.08 -0.54 0.00 0.00 174.62 176.93 2gut h ARG 52 N 2.46 0.00 0.01 3.99 0.11 -1.99 -2.12 114.38 116.84 2gut h ARG 52 Ca -0.32 0.00 -0.00 0.00 0.10 0.00 0.00 59.98 59.76 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 -0.00 0.22 0.10 0.00 0.00 179.97 180.74 2gut h ASP 53 N 0.00 -0.01 -0.97 0.08 3.58 -1.98 -2.11 116.42 115.02 2gut h ASP 53 Ca 0.05 -0.76 0.19 0.00 0.42 0.00 0.00 57.03 56.93 2gut h ASP 53 Cb 0.40 0.00 -0.09 0.00 1.72 0.00 0.00 39.33 41.36 2gut h ASP 53 CO -0.00 0.85 0.61 -0.08 -2.88 0.00 0.00 179.24 177.74 2gut h GLU 54 N -0.96 0.64 0.18 0.28 4.81 -1.80 0.26 114.58 118.00 2gut h GLU 54 Ca -0.00 -0.04 -0.01 0.00 -0.13 0.00 0.00 59.36 59.18 2gut h GLU 54 Cb 0.77 -0.14 0.00 0.00 0.63 0.00 0.00 28.75 30.01 2gut h GLU 54 CO 0.00 0.43 -0.09 -0.92 -0.73 0.00 0.00 179.01 177.70 2gut h TYR 55 N 0.66 -0.22 -1.08 0.92 3.20 -1.54 -2.39 116.97 116.52 2gut h TYR 55 Ca 0.53 -0.01 0.29 0.00 3.14 0.00 0.00 58.73 62.69 2gut h TYR 55 Cb 0.94 0.07 -0.07 0.00 1.54 0.00 0.00 36.73 39.22 2gut h TYR 55 CO -0.00 -0.14 0.73 -0.07 -1.64 0.00 0.00 178.16 177.04 2gut h LEU 56 N -0.88 0.23 0.25 2.82 3.38 -1.15 0.24 115.31 120.19 2gut h LEU 56 Ca -0.02 0.04 -0.01 0.00 0.09 0.00 0.00 57.88 57.98 2gut h LEU 56 Cb 0.18 0.01 0.00 0.00 0.09 0.00 0.00 40.66 40.94 2gut h LEU 56 CO 0.04 0.04 -0.12 -1.28 0.09 0.00 0.00 178.44 177.21 2gut h SER 57 N 0.20 -0.28 -0.43 -0.43 0.87 -0.55 -2.42 113.55 110.50 2gut h SER 57 Ca 0.56 -0.23 0.04 0.00 -1.23 0.00 0.00 61.79 60.92 2gut h SER 57 Cb 1.81 0.07 -0.04 0.00 -0.44 0.00 0.00 62.40 63.81 2gut h SER 57 CO -0.15 0.21 0.21 -0.07 -0.53 0.00 0.00 176.83 176.49 2gut h LEU 58 N -0.91 0.30 0.39 2.23 3.38 -0.68 -1.60 115.31 118.43 2gut h LEU 58 Ca -0.03 0.02 -0.00 0.00 0.09 0.00 0.00 57.88 57.96 2gut h LEU 58 Cb 0.50 -0.03 -0.03 0.00 0.09 0.00 0.00 40.66 41.19 2gut h LEU 58 CO 0.06 0.22 -0.43 0.58 0.09 0.00 0.00 178.44 178.95 2gut h VAL 59 N 0.42 0.14 -0.18 1.22 2.07 -0.68 -1.05 116.25 118.18 2gut h VAL 59 Ca 0.18 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.76 2gut h VAL 59 Cb 0.10 0.14 -0.07 0.00 -1.52 0.00 0.00 31.29 29.94 2gut h VAL 59 CO -0.13 0.00 -0.33 0.00 0.02 0.00 0.00 177.57 177.13 2gut h ALA 60 N -0.52 -0.36 -0.82 1.67 0.00 -1.27 -0.93 119.26 117.03 2gut h ALA 60 Ca -0.03 0.03 0.17 0.00 0.00 0.00 0.00 54.91 55.08 2gut h ALA 60 Cb 0.76 0.64 -0.11 0.00 0.00 0.00 0.00 17.79 19.09 2gut h ALA 60 CO -0.09 -0.80 0.34 -0.09 0.00 0.00 0.00 179.25 178.62 2gut h ARG 61 N -0.38 0.43 0.25 0.00 2.43 -1.13 0.17 114.38 116.16 2gut h ARG 61 Ca 0.11 -0.03 -0.01 0.00 -0.81 0.00 0.00 59.98 59.24 2gut h ARG 61 Cb 0.55 -0.10 0.00 0.00 -0.42 0.00 0.00 29.97 30.01 2gut h ARG 61 CO -0.39 0.28 -0.12 1.25 -1.51 0.00 0.00 179.97 179.48 2gut h LEU 62 N 0.44 -0.28 0.13 3.80 6.46 0.05 -0.62 115.31 125.28 2gut h LEU 62 Ca 0.47 -0.01 0.00 0.00 -0.12 0.00 0.00 57.88 58.22 2gut h LEU 62 Cb 0.78 0.07 -0.01 0.00 -0.73 0.00 0.00 40.66 40.78 2gut h LEU 62 CO -0.45 -0.18 -0.10 0.40 -0.62 0.00 0.00 178.44 177.48 2gut h ILE 63 N -0.36 0.77 -0.71 4.05 2.04 -0.17 -2.07 117.51 121.07 2gut h ILE 63 Ca -0.03 0.00 0.11 0.00 1.00 0.00 0.00 64.86 65.94 2gut h ILE 63 Cb 0.28 0.77 -0.08 0.00 -0.74 0.00 0.00 36.82 37.05 2gut h ILE 63 CO 0.06 0.00 0.32 0.40 0.00 0.00 0.00 178.15 178.92 2gut h ILE 64 N -0.24 0.77 -0.79 -0.67 2.04 -0.64 -0.34 117.51 117.64 2gut h ILE 64 Ca -0.00 -0.18 0.02 0.00 1.00 0.00 0.00 64.86 65.70 2gut h ILE 64 Cb 0.22 0.21 -0.04 0.00 -0.74 0.00 0.00 36.82 36.46 2gut h ILE 64 CO -0.01 0.09 0.52 -0.74 0.00 0.00 0.00 178.15 178.02 2gut h HIS 65 N 0.52 0.98 -0.45 1.37 2.76 -0.78 -1.88 115.15 117.67 2gut h HIS 65 Ca 0.36 0.02 -0.04 0.00 -2.20 0.00 0.00 60.37 58.52 2gut h HIS 65 Cb 0.46 -0.33 -0.02 0.00 1.55 0.00 0.00 27.41 29.07 2gut h HIS 65 CO -0.14 0.60 0.13 0.74 -1.30 0.00 0.00 177.93 177.97 2gut h PHE 66 N 1.05 0.73 -0.73 5.26 0.04 -0.38 -1.37 116.94 121.53 2gut h PHE 66 Ca 0.30 -0.08 -0.03 0.00 2.80 0.00 0.00 57.97 60.95 2gut h PHE 66 Cb -0.08 -0.21 -0.03 0.00 2.20 0.00 0.00 35.95 37.83 2gut h PHE 66 CO -0.00 0.67 0.32 0.00 -0.60 0.00 0.00 178.31 178.69 2gut h ARG 67 N 0.59 1.07 -0.03 1.51 3.08 -0.85 -2.52 114.38 117.22 2gut h ARG 67 Ca 0.14 -0.17 -0.01 0.00 0.07 0.00 0.00 59.98 60.02 2gut h ARG 67 Cb 0.29 -0.19 -0.00 0.00 0.08 0.00 0.00 29.97 30.15 2gut h ARG 67 CO -0.00 0.85 -0.00 0.22 -1.07 0.00 0.00 179.97 179.96 2gut h ASP 68 N 1.05 0.06 -0.53 7.04 1.82 -1.13 0.24 116.42 124.97 2gut h ASP 68 Ca 0.25 -0.33 0.10 0.00 -0.39 0.00 0.00 57.03 56.67 2gut h ASP 68 Cb 0.16 -0.02 -0.09 0.00 0.68 0.00 0.00 39.33 40.07 2gut h ASP 68 CO -0.03 0.37 0.02 0.40 -1.61 0.00 0.00 179.24 178.40 2gut h ILE 69 N -0.25 0.60 0.00 2.25 2.04 -1.10 0.30 117.51 121.35 2gut h ILE 69 Ca 0.01 -0.05 -0.09 0.00 1.00 0.00 0.00 64.86 65.73 2gut h ILE 69 Cb 0.34 0.45 -0.01 0.00 -0.74 0.00 0.00 36.82 36.86 2gut h ILE 69 CO 0.00 0.03 -0.44 -0.74 0.00 0.00 0.00 178.15 177.00 2gut h HIS 70 N 0.14 0.00 -0.06 1.37 2.76 -1.43 -3.14 115.15 114.79 2gut h HIS 70 Ca 0.27 0.00 -0.07 0.00 -2.20 0.00 0.00 60.37 58.37 2gut h HIS 70 Cb 0.41 0.00 -0.01 0.00 1.55 0.00 0.00 27.41 29.36 2gut h HIS 70 CO -0.31 0.44 -0.29 -0.97 -1.30 0.00 0.00 177.93 175.50 2gut h ASN 71 N 0.00 0.11 -5.15 3.26 -0.73 0.15 -3.47 115.58 109.74 2gut h ASN 71 Ca -0.00 -0.03 -0.33 0.00 1.87 0.00 0.00 56.30 57.80 2gut h ASN 71 Cb 1.16 -0.03 0.13 0.00 0.27 0.00 0.00 38.32 39.85 2gut h ASN 71 CO 0.06 0.40 -0.60 0.29 -0.37 0.00 0.00 177.43 177.21 2gut n LYS 72 N -4.16 -6.63 -0.27 6.67 5.02 -0.42 -5.00 118.16 113.37 2gut n LYS 72 Ca -0.02 0.71 -0.12 0.00 -2.02 0.00 0.00 58.31 56.87 2gut n LYS 72 Cb 0.36 -5.40 0.11 0.00 -0.02 0.00 0.00 35.03 30.08 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 -4.23 -2.39 -2.20 1.97 4.81 -1.26 -4.83 118.16 110.03 2gut n LYS 73 Ca -0.04 -0.63 -0.33 0.00 -0.87 0.00 0.00 58.31 56.43 2gut n LYS 73 Cb 0.57 -0.68 -0.04 0.00 0.02 0.00 0.00 35.03 34.90 2gut n LYS 73 CO 0.00 0.00 0.00 -1.12 1.17 0.00 0.00 177.40 177.45 2gut s SER 74 N -2.56 5.54 0.51 3.14 0.01 -1.26 -4.82 113.70 114.26 2gut s SER 74 Ca 0.27 -0.67 0.00 0.00 1.31 0.00 0.00 55.95 56.86 2gut s SER 74 Cb -0.04 -2.56 0.00 0.00 0.21 0.00 0.00 66.02 63.64 2gut s SER 74 CO 0.21 -2.34 0.00 1.67 0.41 0.00 0.00 173.24 173.19 2gut n GLN 75 N 8.95 -1.54 -2.73 12.44 7.27 -1.26 -5.01 117.38 135.51 2gut n GLN 75 Ca 0.33 1.02 -0.00 0.00 0.07 0.00 0.00 57.00 58.41 2gut n GLN 75 Cb 0.49 -1.88 -0.00 0.00 2.41 0.00 0.00 30.24 31.26 2gut n GLN 75 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 2gut n ALA 76 N -1.29 -3.47 -3.64 1.69 0.00 -1.26 -5.05 120.51 107.48 2gut n ALA 76 Ca 0.01 0.51 -0.04 0.00 0.00 0.00 0.00 53.44 53.91 2gut n ALA 76 Cb 0.35 -1.02 -0.07 0.00 0.00 0.00 0.00 19.45 18.71 2gut n ALA 76 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 2gut s SER 77 N -1.62 -0.26 0.00 0.00 0.01 -1.26 -4.80 113.70 105.77 2gut s SER 77 Ca -0.00 0.46 0.00 0.00 1.31 0.00 0.00 55.95 57.72 2gut s SER 77 Cb 0.00 0.68 0.00 0.00 0.21 0.00 0.00 66.02 66.91 2gut s SER 77 CO 0.78 -0.08 0.00 0.55 0.41 0.00 0.00 173.24 174.90