#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 -2.60 -0.02 4.61 0.00 -1.26 -5.17 121.76 117.32 2gut s ALA 3 Ca 0.00 1.91 -0.30 0.00 0.00 0.00 0.00 51.96 53.57 2gut s ALA 3 Cb 0.00 -2.13 0.11 0.00 0.00 0.00 0.00 23.12 21.10 2gut s ALA 3 CO 0.00 -1.18 1.13 0.00 0.00 0.00 0.00 175.76 175.72 2gut s MET 4 N 2.78 0.62 0.00 0.00 0.23 -1.26 -5.00 119.30 116.67 2gut s MET 4 Ca 0.04 -0.31 0.00 0.00 -1.03 0.00 0.00 55.69 54.39 2gut s MET 4 Cb -0.11 0.24 0.00 0.00 -1.53 0.00 0.00 34.83 33.43 2gut s MET 4 CO -0.17 -0.28 0.00 0.41 -2.03 0.00 0.00 175.02 172.94 2gut n GLY 5 N -0.35 0.84 2.64 3.16 0.00 -1.26 -5.10 105.19 105.12 2gut n GLY 5 Ca -0.06 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.68 2gut n GLY 5 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 2gut s GLN 6 N 2.87 0.36 0.35 1.61 0.74 -1.26 -5.13 119.66 119.20 2gut s GLN 6 Ca 0.00 -0.45 0.05 0.00 0.05 0.00 0.00 55.36 55.01 2gut s GLN 6 Cb 0.00 -1.74 -0.03 0.00 1.10 0.00 0.00 33.01 32.34 2gut s GLN 6 CO 0.00 -0.81 0.21 -2.00 -0.55 0.00 0.00 175.29 172.14 2gut s GLU 7 N 1.97 1.78 -0.33 1.67 2.12 -1.26 -5.04 118.70 119.62 2gut s GLU 7 Ca 0.04 -2.05 0.05 0.00 0.36 0.00 0.00 54.97 53.37 2gut s GLU 7 Cb -0.16 -0.03 0.58 0.00 0.26 0.00 0.00 34.13 34.77 2gut s GLU 7 CO -0.19 -0.57 1.70 0.25 -0.54 0.00 0.00 175.26 175.91 2gut n THR 8 N -0.71 2.67 -3.09 -1.70 -2.24 -1.26 -4.61 114.28 103.34 2gut n THR 8 Ca 0.02 -1.46 -0.33 0.00 -2.27 0.00 0.00 64.05 60.00 2gut n THR 8 Cb 0.64 -0.51 -0.03 0.00 -2.10 0.00 0.00 70.33 68.32 2gut n THR 8 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 2gut n ASP 9 N -0.52 5.16 0.34 3.42 8.00 -1.26 -4.83 116.55 126.85 2gut n ASP 9 Ca 0.43 -3.53 0.23 0.00 0.71 0.00 0.00 54.79 52.62 2gut n ASP 9 Cb 1.36 -0.88 1.21 0.00 -0.02 0.00 0.00 41.12 42.80 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 4.24 0.00 0.00 1.24 5.08 -2.00 0.29 115.95 124.81 2gut h TRP 10 Ca 0.24 0.00 0.00 0.00 1.08 0.00 0.00 58.89 60.21 2gut h TRP 10 Cb 0.56 0.00 0.00 0.00 -3.00 0.00 0.00 29.16 26.72 2gut h TRP 10 CO 0.92 0.00 0.00 0.54 -1.28 0.00 0.00 178.44 178.62 2gut n ARG 11 N -3.11 0.05 -1.66 0.12 1.74 -1.26 -4.12 116.66 108.42 2gut n ARG 11 Ca -0.03 0.30 -0.44 0.00 -0.77 0.00 0.00 57.85 56.91 2gut n ARG 11 Cb 0.07 -1.60 -0.02 0.00 -1.02 0.00 0.00 32.46 29.89 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 -1.70 2.40 -0.17 0.55 2.88 0.09 -4.80 113.62 112.85 2gut n SER 12 Ca 0.03 1.17 -0.01 0.00 -1.33 0.00 0.00 58.87 58.73 2gut n SER 12 Cb 0.18 -1.41 0.08 0.00 -0.75 0.00 0.00 64.21 62.32 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 0.68 -0.96 2.46 2.02 -1.89 -0.45 112.91 117.43 2gut h THR 13 Ca -0.44 -0.08 0.13 0.00 0.77 0.00 0.00 66.41 66.78 2gut h THR 13 Cb 1.29 0.42 -0.08 0.00 -1.74 0.00 0.00 68.15 68.05 2gut h THR 13 CO 0.68 0.04 0.61 0.00 0.37 0.00 0.00 175.52 177.22 2gut h ALA 14 N 1.43 1.63 0.23 6.16 0.00 -1.95 0.50 119.26 127.26 2gut h ALA 14 Ca 0.28 0.02 -0.01 0.00 0.00 0.00 0.00 54.91 55.19 2gut h ALA 14 Cb 0.39 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.00 2gut h ALA 14 CO -0.37 0.13 -0.11 0.35 0.00 0.00 0.00 179.25 179.25 2gut h PHE 15 N 0.89 -0.29 -0.97 0.00 3.04 -1.36 -1.37 116.94 116.87 2gut h PHE 15 Ca 0.48 -0.01 0.10 0.00 3.98 0.00 0.00 57.97 62.52 2gut h PHE 15 Cb 0.56 0.10 -0.07 0.00 2.56 0.00 0.00 35.95 39.09 2gut h PHE 15 CO -0.00 -0.18 0.62 -0.09 -2.02 0.00 0.00 178.31 176.64 2gut h ARG 16 N -0.36 0.98 0.51 1.11 2.43 -1.31 -1.97 114.38 115.78 2gut h ARG 16 Ca -0.03 -0.06 -0.02 0.00 -0.81 0.00 0.00 59.98 59.06 2gut h ARG 16 Cb 0.24 -0.22 -0.01 0.00 -0.42 0.00 0.00 29.97 29.55 2gut h ARG 16 CO 0.05 0.65 -0.42 0.37 -1.51 0.00 0.00 179.97 179.11 2gut h GLN 17 N 1.01 -0.88 -0.54 0.20 -0.00 -0.01 0.28 115.11 115.18 2gut h GLN 17 Ca 0.46 0.06 0.11 0.00 -0.00 0.00 0.00 58.65 59.27 2gut h GLN 17 Cb 0.38 0.20 -0.09 0.00 0.00 0.00 0.00 27.48 27.97 2gut h GLN 17 CO -0.21 -0.58 0.01 0.87 0.00 0.00 0.00 178.83 178.92 2gut h LYS 18 N -0.91 0.13 -0.79 1.69 1.57 -0.98 -0.60 116.57 116.68 2gut h LYS 18 Ca -0.07 -0.01 0.02 0.00 -1.87 0.00 0.00 60.65 58.73 2gut h LYS 18 Cb 0.77 -0.03 -0.04 0.00 0.08 0.00 0.00 32.23 33.00 2gut h LYS 18 CO -0.00 0.09 0.51 -0.07 -0.57 0.00 0.00 179.45 179.40 2gut h LEU 19 N 0.13 0.87 -0.68 2.94 -0.00 -1.14 -2.32 115.31 115.11 2gut h LEU 19 Ca 0.28 -0.01 0.05 0.00 -0.00 0.00 0.00 57.88 58.20 2gut h LEU 19 Cb 0.42 -0.20 -0.05 0.00 -0.00 0.00 0.00 40.66 40.83 2gut h LEU 19 CO -0.44 0.61 0.39 0.58 -0.00 0.00 0.00 178.44 179.58 2gut h VAL 20 N 1.02 1.00 -0.63 1.22 2.07 0.11 -2.13 116.25 118.91 2gut h VAL 20 Ca 0.30 -0.25 -0.01 0.00 0.82 0.00 0.00 66.70 67.57 2gut h VAL 20 Cb -0.05 0.21 -0.03 0.00 -1.52 0.00 0.00 31.29 29.90 2gut h VAL 20 CO -0.09 0.13 0.36 -1.28 0.02 0.00 0.00 177.57 176.71 2gut h SER 21 N 0.73 0.77 0.04 0.57 0.87 -0.81 -2.01 113.55 113.71 2gut h SER 21 Ca 0.30 -0.08 0.02 0.00 -1.23 0.00 0.00 61.79 60.80 2gut h SER 21 Cb 0.15 -0.20 -0.03 0.00 -0.44 0.00 0.00 62.40 61.88 2gut h SER 21 CO -0.17 0.63 -0.18 1.56 -0.53 0.00 0.00 176.83 178.14 2gut h GLN 22 N 0.85 -0.31 -0.75 2.24 1.08 -0.94 0.79 115.11 118.08 2gut h GLN 22 Ca 0.22 0.02 0.05 0.00 -1.45 0.00 0.00 58.65 57.50 2gut h GLN 22 Cb 0.02 0.07 -0.04 0.00 -0.05 0.00 0.00 27.48 27.47 2gut h GLN 22 CO -0.04 -0.21 0.49 0.82 -0.95 0.00 0.00 178.83 178.95 2gut h ILE 23 N -0.32 1.06 -0.21 2.54 2.04 -1.27 -0.58 117.51 120.78 2gut h ILE 23 Ca 0.04 -0.29 -0.13 0.00 1.00 0.00 0.00 64.86 65.49 2gut h ILE 23 Cb 0.37 0.15 -0.01 0.00 -0.74 0.00 0.00 36.82 36.59 2gut h ILE 23 CO -0.15 0.15 -0.41 -0.08 0.00 0.00 0.00 178.15 177.67 2gut h GLU 24 N 0.84 0.48 0.08 2.37 4.22 -0.61 -2.25 114.58 119.72 2gut h GLU 24 Ca 0.31 -0.24 -0.00 0.00 0.08 0.00 0.00 59.36 59.50 2gut h GLU 24 Cb 0.17 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.42 2gut h GLU 24 CO -0.10 0.81 -0.04 0.22 -2.18 0.00 0.00 179.01 177.72 2gut h ASP 25 N 0.40 -0.09 -0.92 1.04 3.58 0.25 -2.33 116.42 118.35 2gut h ASP 25 Ca 0.03 -0.42 0.07 0.00 0.42 0.00 0.00 57.03 57.13 2gut h ASP 25 Cb 0.89 0.02 -0.07 0.00 1.72 0.00 0.00 39.33 41.90 2gut h ASP 25 CO 0.08 0.40 0.57 0.00 -2.88 0.00 0.00 179.24 177.41 2gut h ALA 26 N 0.22 1.28 -0.35 -0.78 0.00 -1.18 -2.16 119.26 116.29 2gut h ALA 26 Ca -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.87 2gut h ALA 26 Cb 0.51 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 2gut h ALA 26 CO 0.02 0.31 0.14 1.98 0.00 0.00 0.00 179.25 181.70 2gut h MET 27 N 1.02 0.53 -0.26 0.00 4.05 -1.42 0.30 114.93 119.15 2gut h MET 27 Ca 0.41 -0.10 0.06 0.00 -0.28 0.00 0.00 59.70 59.80 2gut h MET 27 Cb 0.22 -0.09 -0.07 0.00 -0.80 0.00 0.00 31.60 30.87 2gut h MET 27 CO -0.19 0.52 -0.20 -0.09 0.23 0.00 0.00 176.91 177.18 2gut h ARG 28 N 0.43 -0.18 0.00 0.39 2.43 -0.82 0.14 114.38 116.77 2gut h ARG 28 Ca 0.12 0.01 -0.04 0.00 -0.81 0.00 0.00 59.98 59.26 2gut h ARG 28 Cb 0.18 0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 29.77 2gut h ARG 28 CO -0.01 -0.12 -0.20 0.87 -1.51 0.00 0.00 179.97 179.00 2gut h LYS 29 N -0.19 0.00 0.00 0.20 1.57 -1.37 -3.02 116.57 113.76 2gut h LYS 29 Ca 0.14 0.00 -0.08 0.00 -1.87 0.00 0.00 60.65 58.84 2gut h LYS 29 Cb 0.40 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.70 2gut h LYS 29 CO -0.37 0.20 -0.40 0.00 -0.57 0.00 0.00 179.45 178.32 2gut h ALA 30 N 1.80 0.94 -5.82 3.86 0.00 0.12 -3.48 119.26 116.68 2gut h ALA 30 Ca -0.00 -0.36 -0.16 0.00 0.00 0.00 0.00 54.91 54.38 2gut h ALA 30 Cb 0.92 -0.06 0.01 0.00 0.00 0.00 0.00 17.79 18.65 2gut h ALA 30 CO 0.03 0.49 -0.70 0.41 0.00 0.00 0.00 179.25 179.48 2gut n GLY 31 N 0.40 -0.86 2.96 0.00 0.00 0.34 -4.54 105.19 103.48 2gut n GLY 31 Ca 0.00 1.06 -0.24 0.00 0.00 0.00 0.00 46.02 46.84 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 -0.70 0.00 -3.42 1.61 0.24 -1.26 -5.03 118.33 109.78 2gut n VAL 32 Ca -0.00 -2.03 0.00 0.00 -2.04 0.00 0.00 64.34 60.27 2gut n VAL 32 Cb 0.56 0.58 0.00 0.00 -1.47 0.00 0.00 33.84 33.51 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 -1.48 0.00 -3.07 2.33 0.00 -1.26 -5.03 120.51 112.00 2gut n ALA 33 Ca -0.16 0.00 -0.00 0.00 0.00 0.00 0.00 53.44 53.28 2gut n ALA 33 Cb 0.53 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.98 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 0.00 -2.97 -3.63 0.00 -0.00 -1.26 -5.04 115.22 102.32 2gut n HIS 34 Ca 0.00 1.13 -0.03 0.00 -0.00 0.00 0.00 57.72 58.82 2gut n HIS 34 Cb 0.00 -4.12 -0.03 0.00 -0.00 0.00 0.00 29.99 25.84 2gut n HIS 34 CO 0.00 0.00 0.00 -1.12 -0.00 0.00 0.00 176.34 175.22 2gut s SER 35 N -3.01 -0.09 -0.00 0.26 0.01 -1.26 -5.09 113.70 104.52 2gut s SER 35 Ca 0.01 0.06 -0.01 0.00 1.31 0.00 0.00 55.95 57.32 2gut s SER 35 Cb -0.00 0.08 -0.00 0.00 0.21 0.00 0.00 66.02 66.30 2gut s SER 35 CO 0.75 -0.11 0.62 0.50 0.41 0.00 0.00 173.24 175.42 2gut h LYS 36 N 2.08 -0.03 0.00 12.44 3.64 -1.99 -3.50 116.57 129.22 2gut h LYS 36 Ca -0.08 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.30 2gut h LYS 36 Cb 1.17 0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.99 2gut h LYS 36 CO 0.22 -0.02 0.00 0.45 -2.27 0.00 0.00 179.45 177.83 2gut n SER 37 N -2.12 0.00 -0.06 4.20 2.88 -1.26 -4.99 113.62 112.26 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 0.01 0.00 -0.01 0.00 -0.75 0.00 0.00 64.21 63.46 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 -0.78 -1.00 -3.46 0.02 -1.96 0.23 113.55 106.60 2gut h SER 38 Ca 0.00 0.14 0.22 0.00 -0.84 0.00 0.00 61.79 61.31 2gut h SER 38 Cb 0.00 0.37 -0.11 0.00 0.14 0.00 0.00 62.40 62.80 2gut h SER 38 CO 0.00 -0.27 0.61 0.11 -1.14 0.00 0.00 176.83 176.13 2gut h LYS 39 N -0.23 0.66 -0.03 3.45 1.57 -1.96 0.31 116.57 120.34 2gut h LYS 39 Ca 0.15 -0.04 -0.20 0.00 -1.87 0.00 0.00 60.65 58.69 2gut h LYS 39 Cb 0.46 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.62 2gut h LYS 39 CO -0.41 0.44 -0.83 -0.44 -0.57 0.00 0.00 179.45 177.64 2gut h ASP 40 N 0.68 0.41 0.34 0.86 3.32 -1.46 -2.01 116.42 118.57 2gut h ASP 40 Ca 0.61 -0.31 -0.02 0.00 0.02 0.00 0.00 57.03 57.34 2gut h ASP 40 Cb 1.05 -0.12 0.00 0.00 0.22 0.00 0.00 39.33 40.48 2gut h ASP 40 CO -0.42 1.07 -0.16 0.24 -1.72 0.00 0.00 179.24 178.25 2gut h MET 41 N 0.21 -0.44 -0.85 3.56 2.86 0.24 -2.38 114.93 118.13 2gut h MET 41 Ca -0.05 0.03 -0.00 0.00 -2.06 0.00 0.00 59.70 57.62 2gut h MET 41 Cb 1.43 0.10 -0.04 0.00 0.06 0.00 0.00 31.60 33.15 2gut h MET 41 CO 0.14 -0.12 0.51 0.93 1.06 0.00 0.00 176.91 179.43 2gut h GLU 42 N -0.87 1.15 -0.28 1.72 5.08 -0.66 -2.27 114.58 118.46 2gut h GLU 42 Ca -0.05 -0.10 0.04 0.00 -1.00 0.00 0.00 59.36 58.25 2gut h GLU 42 Cb 0.53 -0.24 -0.04 0.00 0.50 0.00 0.00 28.75 29.50 2gut h GLU 42 CO 0.08 0.81 0.03 0.77 -1.00 0.00 0.00 179.01 179.70 2gut h SER 43 N 1.16 -0.03 -0.75 1.42 0.02 -1.39 -1.79 113.55 112.19 2gut h SER 43 Ca 0.30 0.05 0.01 0.00 -0.84 0.00 0.00 61.79 61.31 2gut h SER 43 Cb -0.05 0.08 -0.04 0.00 0.14 0.00 0.00 62.40 62.53 2gut h SER 43 CO -0.06 0.02 0.49 -0.74 -1.14 0.00 0.00 176.83 175.40 2gut h HIS 44 N 0.13 0.96 -0.69 3.45 6.17 -1.14 -2.05 115.15 121.98 2gut h HIS 44 Ca 0.13 0.02 0.05 0.00 0.71 0.00 0.00 60.37 61.28 2gut h HIS 44 Cb 0.15 -0.32 -0.04 0.00 2.52 0.00 0.00 27.41 29.72 2gut h HIS 44 CO -0.18 0.61 0.45 0.28 0.71 0.00 0.00 177.93 179.80 2gut h VAL 45 N 1.02 1.05 0.49 5.26 2.07 -0.82 0.80 116.25 126.13 2gut h VAL 45 Ca 0.27 -0.26 -0.02 0.00 0.82 0.00 0.00 66.70 67.51 2gut h VAL 45 Cb -0.10 0.23 0.00 0.00 -1.52 0.00 0.00 31.29 29.90 2gut h VAL 45 CO -0.06 0.14 -0.23 0.15 0.02 0.00 0.00 177.57 177.59 2gut h PHE 46 N 0.76 -0.61 0.00 1.57 3.57 -0.65 0.28 116.94 121.86 2gut h PHE 46 Ca 0.29 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.77 2gut h PHE 46 Cb 0.17 0.20 0.00 0.00 2.79 0.00 0.00 35.95 39.11 2gut h PHE 46 CO -0.00 -0.29 0.00 -0.07 -2.23 0.00 0.00 178.31 175.72 2gut h LEU 47 N -1.00 0.00 0.00 0.59 3.38 -1.25 -1.57 115.31 115.46 2gut h LEU 47 Ca -0.07 0.00 -0.21 0.00 0.09 0.00 0.00 57.88 57.69 2gut h LEU 47 Cb 0.60 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.31 2gut h LEU 47 CO 0.11 0.00 -1.70 1.17 0.09 0.00 0.00 178.44 178.11 2gut n LYS 48 N -2.49 0.64 -2.72 1.13 4.81 0.26 -4.93 118.16 114.86 2gut n LYS 48 Ca -0.00 0.15 -0.33 0.00 -0.87 0.00 0.00 58.31 57.26 2gut n LYS 48 Cb 0.13 -1.72 -0.06 0.00 0.02 0.00 0.00 35.03 33.40 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 -2.85 3.08 -0.08 3.14 0.00 0.96 -4.99 121.76 121.02 2gut s ALA 49 Ca -0.05 0.28 0.15 0.00 0.00 0.00 0.00 51.96 52.34 2gut s ALA 49 Cb 0.09 -3.09 -0.22 0.00 0.00 0.00 0.00 23.12 19.89 2gut s ALA 49 CO 0.83 0.03 0.22 1.63 0.00 0.00 0.00 175.76 178.47 2gut n LYS 50 N -0.93 0.95 -4.01 0.00 4.01 -1.26 -4.93 118.16 111.99 2gut n LYS 50 Ca 0.06 -0.09 -0.10 0.00 -0.51 0.00 0.00 58.31 57.68 2gut n LYS 50 Cb 0.54 -1.39 -0.07 0.00 -0.51 0.00 0.00 35.03 33.60 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 -2.80 0.05 0.54 -0.18 -4.23 -1.26 -5.01 115.64 102.75 2gut s THR 51 Ca -0.07 -1.49 0.30 0.00 -1.18 0.00 0.00 61.69 59.25 2gut s THR 51 Cb 0.08 -1.98 0.46 0.00 1.34 0.00 0.00 72.50 72.39 2gut s THR 51 CO 0.66 -0.23 1.92 0.08 -0.54 0.00 0.00 174.62 176.51 2gut h ARG 52 N 2.53 0.00 -0.02 3.99 0.11 -1.96 -0.65 114.38 118.37 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 0.47 0.00 -0.03 0.22 0.10 0.00 0.00 179.97 180.73 2gut h ASP 53 N 0.00 0.07 -0.11 0.08 1.82 -1.97 -1.63 116.42 114.68 2gut h ASP 53 Ca 0.37 -0.52 0.04 0.00 -0.39 0.00 0.00 57.03 56.53 2gut h ASP 53 Cb 1.49 -0.02 -0.05 0.00 0.68 0.00 0.00 39.33 41.43 2gut h ASP 53 CO -0.00 0.58 -0.23 -0.08 -1.61 0.00 0.00 179.24 177.89 2gut h GLU 54 N -0.43 -0.29 0.87 0.28 4.81 -1.53 0.22 114.58 118.50 2gut h GLU 54 Ca 0.00 0.02 -0.04 0.00 -0.13 0.00 0.00 59.36 59.21 2gut h GLU 54 Cb 0.56 0.07 0.01 0.00 0.63 0.00 0.00 28.75 30.02 2gut h GLU 54 CO 0.01 -0.20 -0.42 -0.92 -0.73 0.00 0.00 179.01 176.75 2gut h TYR 55 N -0.30 -1.08 -0.93 0.92 3.20 -1.52 0.09 116.97 117.34 2gut h TYR 55 Ca 0.10 -0.03 0.26 0.00 3.14 0.00 0.00 58.73 62.20 2gut h TYR 55 Cb 0.45 0.36 -0.04 0.00 1.54 0.00 0.00 36.73 39.03 2gut h TYR 55 CO -0.33 -0.67 0.66 -0.07 -1.64 0.00 0.00 178.16 176.12 2gut h LEU 56 N -1.21 0.06 0.17 2.82 3.38 -1.15 0.28 115.31 119.66 2gut h LEU 56 Ca -0.12 0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.85 2gut h LEU 56 Cb 0.90 -0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.65 2gut h LEU 56 CO 0.20 0.02 -0.08 -1.28 0.09 0.00 0.00 178.44 177.38 2gut h SER 57 N 0.06 -0.20 -0.94 -0.43 0.87 -0.13 -2.35 113.55 110.44 2gut h SER 57 Ca 0.45 -0.26 0.05 0.00 -1.23 0.00 0.00 61.79 60.80 2gut h SER 57 Cb 1.70 0.05 -0.06 0.00 -0.44 0.00 0.00 62.40 63.66 2gut h SER 57 CO -0.04 0.36 0.61 -0.07 -0.53 0.00 0.00 176.83 177.17 2gut h LEU 58 N -0.97 0.99 0.82 2.23 3.38 -0.07 -1.04 115.31 120.65 2gut h LEU 58 Ca -0.02 -0.00 -0.04 0.00 0.09 0.00 0.00 57.88 57.90 2gut h LEU 58 Cb 0.44 -0.22 0.01 0.00 0.09 0.00 0.00 40.66 40.99 2gut h LEU 58 CO 0.04 0.66 -0.39 0.58 0.09 0.00 0.00 178.44 179.41 2gut h VAL 59 N 1.13 0.04 -0.31 1.22 2.07 -0.59 -2.13 116.25 117.70 2gut h VAL 59 Ca 0.39 -0.17 0.07 0.00 0.82 0.00 0.00 66.70 67.81 2gut h VAL 59 Cb 0.10 0.05 -0.07 0.00 -1.52 0.00 0.00 31.29 29.85 2gut h VAL 59 CO -0.13 0.00 -0.19 0.00 0.02 0.00 0.00 177.57 177.27 2gut h ALA 60 N -1.22 0.02 -0.81 1.67 0.00 -1.26 -0.79 119.26 116.86 2gut h ALA 60 Ca -0.11 0.11 0.16 0.00 0.00 0.00 0.00 54.91 55.06 2gut h ALA 60 Cb 0.85 0.44 -0.10 0.00 0.00 0.00 0.00 17.79 18.98 2gut h ALA 60 CO 0.18 -0.59 0.36 -0.09 0.00 0.00 0.00 179.25 179.11 2gut h ARG 61 N -0.16 0.48 0.09 0.00 2.43 -1.21 0.25 114.38 116.25 2gut h ARG 61 Ca 0.16 -0.03 -0.00 0.00 -0.81 0.00 0.00 59.98 59.30 2gut h ARG 61 Cb 0.41 -0.11 0.00 0.00 -0.42 0.00 0.00 29.97 29.85 2gut h ARG 61 CO -0.40 0.31 -0.04 1.25 -1.51 0.00 0.00 179.97 179.58 2gut h LEU 62 N 0.49 -0.10 0.39 3.80 6.46 -0.50 -1.70 115.31 124.14 2gut h LEU 62 Ca 0.45 -0.14 -0.01 0.00 -0.12 0.00 0.00 57.88 58.06 2gut h LEU 62 Cb 0.71 0.03 -0.00 0.00 -0.73 0.00 0.00 40.66 40.66 2gut h LEU 62 CO -0.41 0.08 -0.22 0.40 -0.62 0.00 0.00 178.44 177.67 2gut h ILE 63 N -0.28 0.54 -0.89 4.05 2.04 -0.25 -2.04 117.51 120.68 2gut h ILE 63 Ca -0.01 0.00 0.17 0.00 1.00 0.00 0.00 64.86 66.02 2gut h ILE 63 Cb 0.23 0.54 -0.10 0.00 -0.74 0.00 0.00 36.82 36.75 2gut h ILE 63 CO 0.02 0.00 0.46 0.40 0.00 0.00 0.00 178.15 179.03 2gut h ILE 64 N -0.57 0.66 -0.74 -0.67 2.04 -0.55 0.12 117.51 117.79 2gut h ILE 64 Ca -0.04 -0.20 -0.03 0.00 1.00 0.00 0.00 64.86 65.59 2gut h ILE 64 Cb 0.46 0.01 -0.03 0.00 -0.74 0.00 0.00 36.82 36.52 2gut h ILE 64 CO 0.06 0.11 0.35 -0.74 0.00 0.00 0.00 178.15 177.92 2gut h HIS 65 N 0.59 1.05 -0.77 1.37 2.76 -0.96 -2.20 115.15 116.99 2gut h HIS 65 Ca 0.51 -0.04 -0.06 0.00 -2.20 0.00 0.00 60.37 58.58 2gut h HIS 65 Cb 0.81 -0.33 -0.03 0.00 1.55 0.00 0.00 27.41 29.41 2gut h HIS 65 CO -0.09 0.76 0.26 0.74 -1.30 0.00 0.00 177.93 178.31 2gut h PHE 66 N 1.04 1.21 -0.63 5.26 0.04 -0.08 -1.28 116.94 122.50 2gut h PHE 66 Ca 0.25 -0.11 -0.08 0.00 2.80 0.00 0.00 57.97 60.84 2gut h PHE 66 Cb 0.11 -0.35 -0.02 0.00 2.20 0.00 0.00 35.95 37.88 2gut h PHE 66 CO 0.01 0.94 0.10 0.00 -0.60 0.00 0.00 178.31 178.76 2gut h ARG 67 N 1.13 1.05 -0.11 1.51 3.08 -0.93 -2.52 114.38 117.60 2gut h ARG 67 Ca 0.25 -0.28 -0.02 0.00 0.07 0.00 0.00 59.98 60.00 2gut h ARG 67 Cb 0.28 -0.12 -0.00 0.00 0.08 0.00 0.00 29.97 30.20 2gut h ARG 67 CO -0.01 0.98 0.00 -0.44 -1.07 0.00 0.00 179.97 179.43 2gut h ASP 68 N 0.96 0.18 -0.31 7.04 3.32 -1.14 0.19 116.42 126.66 2gut h ASP 68 Ca 0.19 -0.30 0.07 0.00 0.02 0.00 0.00 57.03 57.01 2gut h ASP 68 Cb 0.44 -0.05 -0.07 0.00 0.22 0.00 0.00 39.33 39.87 2gut h ASP 68 CO 0.01 0.44 -0.14 0.40 -1.72 0.00 0.00 179.24 178.23 2gut h ILE 69 N -0.08 0.56 0.00 0.35 2.04 -1.17 -0.63 117.51 118.59 2gut h ILE 69 Ca 0.03 0.00 -0.10 0.00 1.00 0.00 0.00 64.86 65.79 2gut h ILE 69 Cb 0.34 0.56 -0.01 0.00 -0.74 0.00 0.00 36.82 36.97 2gut h ILE 69 CO 0.00 0.00 -0.46 -0.74 0.00 0.00 0.00 178.15 176.95 2gut h HIS 70 N -0.09 0.00 -0.21 1.37 2.76 -1.44 -3.02 115.15 114.53 2gut h HIS 70 Ca 0.16 0.00 -0.05 0.00 -2.20 0.00 0.00 60.37 58.28 2gut h HIS 70 Cb 0.33 0.00 -0.01 0.00 1.55 0.00 0.00 27.41 29.27 2gut h HIS 70 CO -0.34 0.46 -0.10 -0.97 -1.30 0.00 0.00 177.93 175.68 2gut h ASN 71 N 0.00 0.31 -5.74 3.26 -1.24 0.82 -3.48 115.58 109.52 2gut h ASN 71 Ca -0.00 -0.07 -0.15 0.00 0.71 0.00 0.00 56.30 56.79 2gut h ASN 71 Cb 0.99 -0.08 0.01 0.00 0.73 0.00 0.00 38.32 39.97 2gut h ASN 71 CO 0.06 0.46 -0.34 0.29 -1.29 0.00 0.00 177.43 176.61 2gut n LYS 72 N -4.26 -1.41 -0.35 6.67 4.76 -0.47 -5.01 118.16 118.09 2gut n LYS 72 Ca -0.00 1.25 -0.06 0.00 -2.87 0.00 0.00 58.31 56.63 2gut n LYS 72 Cb 0.27 -4.87 0.04 0.00 -1.84 0.00 0.00 35.03 28.64 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 -2.14 -0.43 -1.43 1.97 4.81 -1.26 -4.96 118.16 114.72 2gut n LYS 73 Ca -0.08 -0.40 -0.34 0.00 -0.87 0.00 0.00 58.31 56.61 2gut n LYS 73 Cb 0.56 -0.28 0.06 0.00 0.02 0.00 0.00 35.03 35.39 2gut n LYS 73 CO 0.00 0.00 0.00 0.43 1.17 0.00 0.00 177.40 179.00 2gut n SER 74 N -3.20 7.55 -3.37 3.14 7.64 -1.26 -4.72 113.62 119.40 2gut n SER 74 Ca 0.03 -3.73 -0.13 0.00 1.01 0.00 0.00 58.87 56.06 2gut n SER 74 Cb 0.11 -1.01 -0.09 0.00 -1.01 0.00 0.00 64.21 62.22 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 -3.67 0.34 -0.45 1.43 -0.44 -1.26 -5.00 119.66 110.62 2gut s GLN 75 Ca 0.59 0.16 -0.19 0.00 -2.50 0.00 0.00 55.36 53.43 2gut s GLN 75 Cb 0.47 -0.57 0.02 0.00 -1.64 0.00 0.00 33.01 31.29 2gut s GLN 75 CO -0.11 -0.88 0.61 0.00 0.50 0.00 0.00 175.29 175.42 2gut n ALA 76 N 5.34 -2.89 -3.82 1.58 0.00 -1.26 -5.05 120.51 114.41 2gut n ALA 76 Ca -0.02 1.01 -0.08 0.00 0.00 0.00 0.00 53.44 54.36 2gut n ALA 76 Cb 0.49 -3.49 0.03 0.00 0.00 0.00 0.00 19.45 16.47 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 -2.46 0.03 0.00 0.00 1.04 -1.26 -4.97 113.70 106.08 2gut s SER 77 Ca 0.26 -1.10 0.05 0.00 0.48 0.00 0.00 55.95 55.64 2gut s SER 77 Cb -0.06 0.79 0.04 0.00 0.10 0.00 0.00 66.02 66.89 2gut s SER 77 CO 0.79 -1.58 0.66 0.55 0.98 0.00 0.00 173.24 174.64