#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 4.31 -0.18 4.61 0.00 -1.26 -5.06 121.76 124.18 2gut s ALA 3 Ca 0.00 -0.26 0.13 0.00 0.00 0.00 0.00 51.96 51.83 2gut s ALA 3 Cb 0.00 -0.13 0.41 0.00 0.00 0.00 0.00 23.12 23.41 2gut s ALA 3 CO 0.00 -0.09 1.21 -0.12 0.00 0.00 0.00 175.76 176.76 2gut n MET 4 N -1.40 1.38 0.00 0.00 1.56 -1.26 -5.10 117.12 112.30 2gut n MET 4 Ca -0.18 -3.11 0.00 0.00 -0.27 0.00 0.00 57.70 54.14 2gut n MET 4 Cb 0.67 -1.42 0.00 0.00 2.15 0.00 0.00 33.22 34.62 2gut n MET 4 CO 0.00 0.00 0.00 0.41 -0.73 0.00 0.00 175.97 175.65 2gut n GLY 5 N -0.93 0.29 1.99 -5.12 0.00 -1.26 -5.10 105.19 95.06 2gut n GLY 5 Ca 0.17 -1.80 -0.14 0.00 0.00 0.00 0.00 46.02 44.26 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 0.48 0.48 -1.35 1.61 6.02 -1.26 -5.08 117.38 118.28 2gut n GLN 6 Ca 0.00 -2.06 0.01 0.00 -0.01 0.00 0.00 57.00 54.94 2gut n GLN 6 Cb 0.00 1.39 -0.00 0.00 1.02 0.00 0.00 30.24 32.65 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 -0.47 0.00 -3.59 -1.09 1.02 -1.26 -5.11 120.64 110.14 2gut n GLU 7 Ca 0.01 -1.71 -0.05 0.00 -0.02 0.00 0.00 57.16 55.39 2gut n GLU 7 Cb 0.37 0.13 -0.03 0.00 -0.02 0.00 0.00 31.44 31.89 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 0.00 0.00 -1.11 2.62 -4.23 -1.26 -5.03 115.64 106.63 2gut s THR 8 Ca 0.24 0.00 -0.17 0.00 -1.18 0.00 0.00 61.69 60.58 2gut s THR 8 Cb 0.28 -1.00 -0.03 0.00 1.34 0.00 0.00 72.50 73.09 2gut s THR 8 CO -0.12 0.00 0.83 0.47 -0.54 0.00 0.00 174.62 175.26 2gut n ASP 9 N 0.05 -5.67 0.00 3.99 8.00 -1.26 -4.85 116.55 116.80 2gut n ASP 9 Ca -0.02 -0.93 0.14 0.00 0.71 0.00 0.00 54.79 54.68 2gut n ASP 9 Cb 0.59 -3.88 0.73 0.00 -0.02 0.00 0.00 41.12 38.53 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 -3.93 0.00 0.88 1.24 4.27 -1.26 -2.90 117.44 115.74 2gut n TRP 10 Ca -0.09 0.00 0.06 0.00 -3.89 0.00 0.00 57.50 53.58 2gut n TRP 10 Cb 0.60 -0.20 0.16 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 -1.20 1.81 -2.95 -2.67 1.74 -1.26 -4.44 116.66 107.69 2gut n ARG 11 Ca 0.15 -1.26 -0.37 0.00 -0.77 0.00 0.00 57.85 55.60 2gut n ARG 11 Cb 0.18 -1.27 -0.06 0.00 -1.02 0.00 0.00 32.46 30.28 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 -1.01 7.21 0.14 0.55 0.15 -1.14 -4.98 113.70 114.62 2gut s SER 12 Ca 0.24 1.62 -0.18 0.00 0.70 0.00 0.00 55.95 58.32 2gut s SER 12 Cb 0.12 -2.50 0.01 0.00 -1.71 0.00 0.00 66.02 61.95 2gut s SER 12 CO 0.16 0.01 1.72 0.74 1.20 0.00 0.00 173.24 177.07 2gut h THR 13 N 2.73 0.83 -0.93 6.45 2.02 -1.92 -1.61 112.91 120.48 2gut h THR 13 Ca -0.47 -0.03 0.16 0.00 0.77 0.00 0.00 66.41 66.84 2gut h THR 13 Cb 1.19 0.72 -0.08 0.00 -1.74 0.00 0.00 68.15 68.25 2gut h THR 13 CO 0.65 0.02 0.59 0.00 0.37 0.00 0.00 175.52 177.15 2gut h ALA 14 N 1.22 1.84 0.11 6.16 0.00 -1.97 0.51 119.26 127.12 2gut h ALA 14 Ca 0.12 0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.06 2gut h ALA 14 Cb 0.15 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.84 2gut h ALA 14 CO -0.20 -0.12 -0.05 0.35 0.00 0.00 0.00 179.25 179.23 2gut h PHE 15 N 0.69 -0.13 -0.96 0.00 3.04 -1.64 -1.89 116.94 116.05 2gut h PHE 15 Ca 0.49 -0.00 0.13 0.00 3.98 0.00 0.00 57.97 62.56 2gut h PHE 15 Cb 0.82 0.04 -0.08 0.00 2.56 0.00 0.00 35.95 39.30 2gut h PHE 15 CO -0.00 -0.08 0.61 -0.09 -2.02 0.00 0.00 178.31 176.72 2gut h ARG 16 N -0.18 0.85 0.46 1.11 2.43 -1.28 -2.03 114.38 115.74 2gut h ARG 16 Ca -0.01 -0.05 -0.02 0.00 -0.81 0.00 0.00 59.98 59.09 2gut h ARG 16 Cb 0.11 -0.19 -0.01 0.00 -0.42 0.00 0.00 29.97 29.45 2gut h ARG 16 CO 0.02 0.56 -0.41 0.37 -1.51 0.00 0.00 179.97 179.01 2gut h GLN 17 N 0.87 -0.82 -0.53 0.20 -0.00 -0.00 0.30 115.11 115.13 2gut h GLN 17 Ca 0.48 0.06 0.10 0.00 -0.00 0.00 0.00 58.65 59.29 2gut h GLN 17 Cb 0.58 0.19 -0.09 0.00 0.00 0.00 0.00 27.48 28.16 2gut h GLN 17 CO -0.24 -0.55 -0.00 0.87 0.00 0.00 0.00 178.83 178.91 2gut h LYS 18 N -0.85 0.11 -0.83 1.69 1.57 -1.00 -0.50 116.57 116.75 2gut h LYS 18 Ca -0.06 -0.01 0.02 0.00 -1.87 0.00 0.00 60.65 58.74 2gut h LYS 18 Cb 0.73 -0.02 -0.05 0.00 0.08 0.00 0.00 32.23 32.96 2gut h LYS 18 CO -0.02 0.07 0.54 -0.07 -0.57 0.00 0.00 179.45 179.40 2gut h LEU 19 N 0.11 0.91 -0.62 2.94 -0.00 -1.15 -2.32 115.31 115.18 2gut h LEU 19 Ca 0.27 -0.01 0.04 0.00 -0.00 0.00 0.00 57.88 58.18 2gut h LEU 19 Cb 0.41 -0.21 -0.05 0.00 -0.00 0.00 0.00 40.66 40.82 2gut h LEU 19 CO -0.45 0.64 0.36 0.58 -0.00 0.00 0.00 178.44 179.57 2gut h VAL 20 N 1.07 1.02 -0.76 1.22 2.07 0.12 -2.17 116.25 118.83 2gut h VAL 20 Ca 0.32 -0.24 -0.00 0.00 0.82 0.00 0.00 66.70 67.60 2gut h VAL 20 Cb -0.04 0.26 -0.04 0.00 -1.52 0.00 0.00 31.29 29.96 2gut h VAL 20 CO -0.10 0.13 0.47 0.28 0.02 0.00 0.00 177.57 178.37 2gut h SER 21 N 0.70 0.90 0.09 0.57 0.02 -0.80 -1.73 113.55 113.30 2gut h SER 21 Ca 0.26 -0.06 0.01 0.00 -0.84 0.00 0.00 61.79 61.17 2gut h SER 21 Cb 0.09 -0.23 -0.02 0.00 0.14 0.00 0.00 62.40 62.39 2gut h SER 21 CO -0.14 0.69 -0.15 1.56 -1.14 0.00 0.00 176.83 177.66 2gut h GLN 22 N 1.04 -0.29 -0.61 3.45 1.08 -0.94 0.83 115.11 119.67 2gut h GLN 22 Ca 0.27 0.02 0.02 0.00 -1.45 0.00 0.00 58.65 57.51 2gut h GLN 22 Cb -0.05 0.07 -0.03 0.00 -0.05 0.00 0.00 27.48 27.41 2gut h GLN 22 CO -0.05 -0.19 0.40 0.82 -0.95 0.00 0.00 178.83 178.86 2gut h ILE 23 N -0.30 1.12 -0.06 2.54 2.04 -1.23 -0.83 117.51 120.79 2gut h ILE 23 Ca 0.02 -0.26 -0.13 0.00 1.00 0.00 0.00 64.86 65.49 2gut h ILE 23 Cb 0.31 0.28 -0.01 0.00 -0.74 0.00 0.00 36.82 36.66 2gut h ILE 23 CO -0.08 0.14 -0.54 -0.08 0.00 0.00 0.00 178.15 177.58 2gut h GLU 24 N 0.77 0.19 0.03 2.37 4.22 -0.69 -2.29 114.58 119.17 2gut h GLU 24 Ca 0.23 -0.12 -0.00 0.00 0.08 0.00 0.00 59.36 59.56 2gut h GLU 24 Cb -0.00 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.26 2gut h GLU 24 CO -0.06 0.69 -0.01 0.22 -2.18 0.00 0.00 179.01 177.66 2gut h ASP 25 N 0.15 -0.03 -0.66 1.04 1.82 0.24 -2.25 116.42 116.73 2gut h ASP 25 Ca 0.00 -0.57 0.04 0.00 -0.39 0.00 0.00 57.03 56.10 2gut h ASP 25 Cb 1.01 0.01 -0.04 0.00 0.68 0.00 0.00 39.33 40.98 2gut h ASP 25 CO 0.08 0.57 0.40 0.00 -1.61 0.00 0.00 179.24 178.69 2gut h ALA 26 N 0.27 0.86 -0.40 -0.78 0.00 -1.23 -2.47 119.26 115.51 2gut h ALA 26 Ca -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.88 2gut h ALA 26 Cb 0.60 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.19 2gut h ALA 26 CO 0.01 0.14 0.18 0.52 0.00 0.00 0.00 179.25 180.10 2gut h MET 27 N 0.77 0.57 -0.18 0.00 2.86 -1.48 0.28 114.93 117.77 2gut h MET 27 Ca 0.27 -0.09 0.05 0.00 -2.06 0.00 0.00 59.70 57.88 2gut h MET 27 Cb 0.06 -0.10 -0.06 0.00 0.06 0.00 0.00 31.60 31.55 2gut h MET 27 CO -0.12 0.51 -0.27 -0.09 1.06 0.00 0.00 176.91 178.00 2gut h ARG 28 N 0.50 -0.30 0.00 1.72 2.43 -0.97 0.04 114.38 117.79 2gut h ARG 28 Ca 0.13 0.02 -0.03 0.00 -0.81 0.00 0.00 59.98 59.29 2gut h ARG 28 Cb 0.13 0.07 -0.00 0.00 -0.42 0.00 0.00 29.97 29.75 2gut h ARG 28 CO -0.02 -0.20 -0.16 -0.22 -1.51 0.00 0.00 179.97 177.86 2gut h LYS 29 N -0.31 0.00 0.00 0.20 3.64 -1.36 -2.91 116.57 115.83 2gut h LYS 29 Ca 0.11 0.00 -0.03 0.00 -1.27 0.00 0.00 60.65 59.46 2gut h LYS 29 Cb 0.49 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 32.30 2gut h LYS 29 CO -0.36 0.16 -0.14 0.00 -2.27 0.00 0.00 179.45 176.84 2gut h ALA 30 N 1.84 1.00 -5.75 5.00 0.00 0.12 -3.48 119.26 117.99 2gut h ALA 30 Ca -0.00 -0.13 -0.14 0.00 0.00 0.00 0.00 54.91 54.63 2gut h ALA 30 Cb 0.83 -0.02 0.01 0.00 0.00 0.00 0.00 17.79 18.60 2gut h ALA 30 CO 0.02 0.18 -0.74 0.41 0.00 0.00 0.00 179.25 179.13 2gut n GLY 31 N 0.24 -0.81 3.01 0.00 0.00 -0.16 -4.47 105.19 102.99 2gut n GLY 31 Ca 0.01 1.19 -0.24 0.00 0.00 0.00 0.00 46.02 46.98 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 -0.37 0.00 -3.23 1.61 0.24 -1.26 -4.88 118.33 110.44 2gut n VAL 32 Ca 0.04 -2.10 0.00 0.00 -2.04 0.00 0.00 64.34 60.24 2gut n VAL 32 Cb 0.54 0.67 0.00 0.00 -1.47 0.00 0.00 33.84 33.58 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 -1.37 0.00 -3.00 2.33 0.00 -1.26 -5.05 120.51 112.16 2gut n ALA 33 Ca -0.15 0.00 -0.06 0.00 0.00 0.00 0.00 53.44 53.23 2gut n ALA 33 Cb 0.55 0.00 0.01 0.00 0.00 0.00 0.00 19.45 20.00 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 0.00 -3.18 -3.64 0.00 8.25 -1.26 -5.04 115.22 110.34 2gut n HIS 34 Ca 0.00 1.25 -0.02 0.00 -0.26 0.00 0.00 57.72 58.69 2gut n HIS 34 Cb 0.00 -3.99 -0.02 0.00 1.12 0.00 0.00 29.99 27.09 2gut n HIS 34 CO 0.00 0.00 0.00 -1.54 0.64 0.00 0.00 176.34 175.44 2gut s SER 35 N -2.78 -0.02 -0.00 0.41 1.04 -1.26 -5.09 113.70 106.01 2gut s SER 35 Ca 0.13 0.00 -0.01 0.00 0.48 0.00 0.00 55.95 56.55 2gut s SER 35 Cb -0.03 0.02 -0.00 0.00 0.10 0.00 0.00 66.02 66.10 2gut s SER 35 CO 0.77 -0.03 0.61 0.50 0.98 0.00 0.00 173.24 176.07 2gut h LYS 36 N 2.00 -0.02 0.00 4.02 3.64 -1.99 -3.50 116.57 120.73 2gut h LYS 36 Ca -0.03 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.35 2gut h LYS 36 Cb 1.14 0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.96 2gut h LYS 36 CO 0.19 -0.02 0.00 0.45 -2.27 0.00 0.00 179.45 177.80 2gut n SER 37 N -2.10 0.00 -0.08 4.20 2.88 -1.26 -4.99 113.62 112.27 2gut n SER 37 Ca -0.00 0.00 -0.07 0.00 -1.33 0.00 0.00 58.87 57.47 2gut n SER 37 Cb 0.01 0.00 -0.00 0.00 -0.75 0.00 0.00 64.21 63.47 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 -0.62 -0.86 -3.46 0.87 -1.96 0.30 113.55 107.83 2gut h SER 38 Ca 0.00 0.13 0.16 0.00 -1.23 0.00 0.00 61.79 60.85 2gut h SER 38 Cb 0.00 0.32 -0.10 0.00 -0.44 0.00 0.00 62.40 62.18 2gut h SER 38 CO 0.00 -0.22 0.43 0.11 -0.53 0.00 0.00 176.83 176.62 2gut h LYS 39 N -0.15 0.57 -0.05 2.24 1.79 -1.96 0.23 116.57 119.25 2gut h LYS 39 Ca 0.16 -0.03 -0.15 0.00 -2.18 0.00 0.00 60.65 58.44 2gut h LYS 39 Cb 0.40 -0.13 -0.01 0.00 -1.58 0.00 0.00 32.23 30.90 2gut h LYS 39 CO -0.40 0.38 -0.66 -0.44 -1.08 0.00 0.00 179.45 177.25 2gut h ASP 40 N 0.59 0.23 0.21 0.86 3.32 -1.55 -2.02 116.42 118.06 2gut h ASP 40 Ca 0.48 -0.14 -0.01 0.00 0.02 0.00 0.00 57.03 57.37 2gut h ASP 40 Cb 0.71 -0.07 0.00 0.00 0.22 0.00 0.00 39.33 40.20 2gut h ASP 40 CO -0.39 0.83 -0.10 0.24 -1.72 0.00 0.00 179.24 178.10 2gut h MET 41 N 0.14 -0.27 -0.72 3.56 2.86 0.20 -2.32 114.93 118.37 2gut h MET 41 Ca -0.01 0.02 -0.03 0.00 -2.06 0.00 0.00 59.70 57.62 2gut h MET 41 Cb 1.19 0.06 -0.03 0.00 0.06 0.00 0.00 31.60 32.87 2gut h MET 41 CO 0.10 0.09 0.34 0.93 1.06 0.00 0.00 176.91 179.43 2gut h GLU 42 N -0.70 1.04 -0.39 1.72 5.08 -0.74 -2.29 114.58 118.30 2gut h GLU 42 Ca -0.03 -0.15 0.01 0.00 -1.00 0.00 0.00 59.36 58.19 2gut h GLU 42 Cb 0.49 -0.19 -0.02 0.00 0.50 0.00 0.00 28.75 29.53 2gut h GLU 42 CO 0.05 0.81 0.25 0.77 -1.00 0.00 0.00 179.01 179.89 2gut h SER 43 N 1.03 0.43 -0.71 1.42 0.02 -1.37 -2.06 113.55 112.31 2gut h SER 43 Ca 0.25 -0.01 -0.03 0.00 -0.84 0.00 0.00 61.79 61.17 2gut h SER 43 Cb 0.12 -0.10 -0.03 0.00 0.14 0.00 0.00 62.40 62.53 2gut h SER 43 CO -0.03 0.31 0.35 -0.74 -1.14 0.00 0.00 176.83 175.58 2gut h HIS 44 N 0.51 1.02 -0.79 3.45 -0.00 -1.12 -2.46 115.15 115.77 2gut h HIS 44 Ca 0.15 -0.05 0.04 0.00 -0.00 0.00 0.00 60.37 60.51 2gut h HIS 44 Cb -0.04 -0.32 -0.05 0.00 -0.00 0.00 0.00 27.41 26.99 2gut h HIS 44 CO -0.05 0.75 0.49 0.28 -0.00 0.00 0.00 177.93 179.40 2gut h VAL 45 N 0.99 1.07 0.84 5.26 2.07 -1.03 0.77 116.25 126.23 2gut h VAL 45 Ca 0.25 -0.32 -0.04 0.00 0.82 0.00 0.00 66.70 67.40 2gut h VAL 45 Cb 0.11 0.06 0.01 0.00 -1.52 0.00 0.00 31.29 29.95 2gut h VAL 45 CO -0.03 0.17 -0.40 0.15 0.02 0.00 0.00 177.57 177.47 2gut h PHE 46 N 0.93 -1.05 -0.01 1.57 3.04 -1.05 0.28 116.94 120.66 2gut h PHE 46 Ca 0.33 -0.02 0.00 0.00 3.98 0.00 0.00 57.97 62.26 2gut h PHE 46 Cb 0.09 0.35 -0.00 0.00 2.56 0.00 0.00 35.95 38.94 2gut h PHE 46 CO -0.04 -0.64 0.03 -0.07 -2.02 0.00 0.00 178.31 175.57 2gut h LEU 47 N -1.25 0.00 0.00 0.59 3.38 -1.33 0.56 115.31 117.26 2gut h LEU 47 Ca -0.12 0.00 -0.09 0.00 0.09 0.00 0.00 57.88 57.76 2gut h LEU 47 Cb 0.87 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.61 2gut h LEU 47 CO 0.19 0.00 -1.09 0.50 0.09 0.00 0.00 178.44 178.12 2gut h LYS 48 N 0.00 0.00 -7.03 1.13 3.64 -0.46 -3.47 116.57 110.39 2gut h LYS 48 Ca 0.00 0.00 -0.49 0.00 -1.27 0.00 0.00 60.65 58.90 2gut h LYS 48 Cb 0.06 0.00 0.01 0.00 -0.41 0.00 0.00 32.23 31.89 2gut h LYS 48 CO -0.00 0.19 0.24 0.00 -2.27 0.00 0.00 179.45 177.62 2gut s ALA 49 N -3.10 3.22 -0.09 5.00 0.00 0.94 -5.00 121.76 122.73 2gut s ALA 49 Ca -0.01 -0.05 0.16 0.00 0.00 0.00 0.00 51.96 52.06 2gut s ALA 49 Cb 0.09 -2.89 -0.23 0.00 0.00 0.00 0.00 23.12 20.08 2gut s ALA 49 CO 0.79 -0.16 0.22 1.63 0.00 0.00 0.00 175.76 178.24 2gut n LYS 50 N -1.55 0.95 -4.04 0.00 4.01 -1.26 -4.94 118.16 111.33 2gut n LYS 50 Ca 0.04 -0.09 -0.10 0.00 -0.51 0.00 0.00 58.31 57.66 2gut n LYS 50 Cb 0.54 -1.40 -0.06 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 0.00 0.56 -0.18 -4.23 -1.26 -5.01 115.64 102.71 2gut s THR 51 Ca -0.07 -1.51 0.28 0.00 -1.18 0.00 0.00 61.69 59.21 2gut s THR 51 Cb 0.08 -2.27 0.41 0.00 1.34 0.00 0.00 72.50 72.06 2gut s THR 51 CO 0.68 0.00 1.95 0.08 -0.54 0.00 0.00 174.62 176.79 2gut h ARG 52 N 2.31 0.00 0.05 3.99 0.11 -1.96 -1.32 114.38 117.57 2gut h ARG 52 Ca -0.28 0.00 -0.00 0.00 0.10 0.00 0.00 59.98 59.80 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 0.38 0.00 -0.03 0.22 0.10 0.00 0.00 179.97 180.65 2gut h ASP 53 N 0.00 -0.06 -0.31 0.08 3.58 -1.98 -1.70 116.42 116.04 2gut h ASP 53 Ca 0.26 -0.51 0.07 0.00 0.42 0.00 0.00 57.03 57.27 2gut h ASP 53 Cb 1.15 0.02 -0.07 0.00 1.72 0.00 0.00 39.33 42.14 2gut h ASP 53 CO -0.00 0.50 -0.15 -0.08 -2.88 0.00 0.00 179.24 176.62 2gut h GLU 54 N -0.66 -0.10 0.81 0.28 4.81 -1.65 0.22 114.58 118.29 2gut h GLU 54 Ca -0.01 0.01 -0.04 0.00 -0.13 0.00 0.00 59.36 59.19 2gut h GLU 54 Cb 0.56 0.02 0.01 0.00 0.63 0.00 0.00 28.75 29.98 2gut h GLU 54 CO 0.01 -0.07 -0.39 -0.92 -0.73 0.00 0.00 179.01 176.92 2gut h TYR 55 N -0.11 -1.00 -0.90 0.92 3.20 -1.53 -0.20 116.97 117.35 2gut h TYR 55 Ca 0.16 -0.02 0.26 0.00 3.14 0.00 0.00 58.73 62.27 2gut h TYR 55 Cb 0.35 0.33 -0.04 0.00 1.54 0.00 0.00 36.73 38.92 2gut h TYR 55 CO -0.36 -0.61 0.65 -0.07 -1.64 0.00 0.00 178.16 176.13 2gut h LEU 56 N -1.19 0.00 0.14 2.82 3.38 -1.10 0.30 115.31 119.67 2gut h LEU 56 Ca -0.11 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.85 2gut h LEU 56 Cb 0.84 -0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.59 2gut h LEU 56 CO 0.18 0.00 -0.07 -1.28 0.09 0.00 0.00 178.44 177.36 2gut h SER 57 N 0.00 -0.16 -0.73 -0.43 0.87 -0.21 -2.40 113.55 110.49 2gut h SER 57 Ca 0.43 -0.32 0.02 0.00 -1.23 0.00 0.00 61.79 60.69 2gut h SER 57 Cb 1.71 0.04 -0.04 0.00 -0.44 0.00 0.00 62.40 63.68 2gut h SER 57 CO -0.00 0.43 0.48 -0.07 -0.53 0.00 0.00 176.83 177.14 2gut h LEU 58 N -0.95 0.81 0.61 2.23 3.38 -0.09 -2.04 115.31 119.26 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 0.47 -0.20 0.01 0.00 0.09 0.00 0.00 40.66 41.03 2gut h LEU 58 CO 0.03 0.57 -0.29 0.58 0.09 0.00 0.00 178.44 179.42 2gut h VAL 59 N 0.95 0.27 -0.24 1.22 2.07 -0.54 -2.23 116.25 117.75 2gut h VAL 59 Ca 0.28 -0.30 0.06 0.00 0.82 0.00 0.00 66.70 67.56 2gut h VAL 59 Cb -0.04 0.35 -0.07 0.00 -1.52 0.00 0.00 31.29 30.00 2gut h VAL 59 CO -0.07 0.03 -0.36 0.00 0.02 0.00 0.00 177.57 177.20 2gut h ALA 60 N -0.82 -0.37 -0.73 1.67 0.00 -1.27 -0.66 119.26 117.08 2gut h ALA 60 Ca -0.08 0.04 0.15 0.00 0.00 0.00 0.00 54.91 55.02 2gut h ALA 60 Cb 0.68 0.71 -0.10 0.00 0.00 0.00 0.00 17.79 19.07 2gut h ALA 60 CO 0.14 -0.81 0.23 -0.09 0.00 0.00 0.00 179.25 178.72 2gut h ARG 61 N -0.37 0.34 0.30 0.00 2.43 -1.42 0.20 114.38 115.86 2gut h ARG 61 Ca 0.12 -0.02 -0.01 0.00 -0.81 0.00 0.00 59.98 59.26 2gut h ARG 61 Cb 0.57 -0.08 -0.01 0.00 -0.42 0.00 0.00 29.97 30.03 2gut h ARG 61 CO -0.44 0.22 -0.20 1.25 -1.51 0.00 0.00 179.97 179.30 2gut h LEU 62 N 0.35 -0.49 -0.09 3.80 6.46 -0.57 0.46 115.31 125.23 2gut h LEU 62 Ca 0.40 0.03 0.02 0.00 -0.12 0.00 0.00 57.88 58.21 2gut h LEU 62 Cb 0.65 0.15 -0.02 0.00 -0.73 0.00 0.00 40.66 40.71 2gut h LEU 62 CO -0.45 -0.31 -0.02 0.40 -0.62 0.00 0.00 178.44 177.45 2gut h ILE 63 N -0.48 0.92 -0.48 4.05 2.04 -0.31 -1.96 117.51 121.29 2gut h ILE 63 Ca -0.03 -0.00 0.06 0.00 1.00 0.00 0.00 64.86 65.89 2gut h ILE 63 Cb 0.41 0.91 -0.05 0.00 -0.74 0.00 0.00 36.82 37.34 2gut h ILE 63 CO 0.02 0.00 0.17 0.40 0.00 0.00 0.00 178.15 178.75 2gut h ILE 64 N 0.01 0.85 -0.57 -0.67 2.04 -0.52 -0.87 117.51 117.77 2gut h ILE 64 Ca 0.04 -0.12 0.05 0.00 1.00 0.00 0.00 64.86 65.83 2gut h ILE 64 Cb 0.06 0.47 -0.03 0.00 -0.74 0.00 0.00 36.82 36.57 2gut h ILE 64 CO -0.08 0.06 0.38 -0.74 0.00 0.00 0.00 178.15 177.77 2gut h HIS 65 N 0.35 0.58 -0.16 1.37 2.76 -0.59 -1.75 115.15 117.71 2gut h HIS 65 Ca 0.23 0.01 -0.05 0.00 -2.20 0.00 0.00 60.37 58.36 2gut h HIS 65 Cb 0.22 -0.19 -0.00 0.00 1.55 0.00 0.00 27.41 28.99 2gut h HIS 65 CO -0.15 0.32 -0.09 0.74 -1.30 0.00 0.00 177.93 177.44 2gut h PHE 66 N 0.58 0.40 -0.12 5.26 0.04 -0.42 -1.97 116.94 120.72 2gut h PHE 66 Ca 0.24 -0.10 -0.01 0.00 2.80 0.00 0.00 57.97 60.90 2gut h PHE 66 Cb 0.22 -0.09 -0.01 0.00 2.20 0.00 0.00 35.95 38.27 2gut h PHE 66 CO -0.00 0.68 0.03 0.00 -0.60 0.00 0.00 178.31 178.42 2gut h ARG 67 N 0.01 0.16 -0.01 1.51 3.08 -0.71 -2.47 114.38 115.95 2gut h ARG 67 Ca 0.03 -0.01 -0.01 0.00 0.07 0.00 0.00 59.98 60.06 2gut h ARG 67 Cb 0.58 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.60 2gut h ARG 67 CO 0.03 0.15 -0.04 0.22 -1.07 0.00 0.00 179.97 179.25 2gut h ASP 68 N 0.16 0.05 -0.54 7.04 3.58 -1.21 -0.69 116.42 124.82 2gut h ASP 68 Ca 0.04 -0.65 0.10 0.00 0.42 0.00 0.00 57.03 56.94 2gut h ASP 68 Cb 0.06 -0.02 -0.08 0.00 1.72 0.00 0.00 39.33 41.01 2gut h ASP 68 CO -0.00 0.70 0.05 0.40 -2.88 0.00 0.00 179.24 177.50 2gut h ILE 69 N -0.59 0.61 0.00 2.25 2.04 -1.05 0.03 117.51 120.80 2gut h ILE 69 Ca -0.00 -0.06 -0.13 0.00 1.00 0.00 0.00 64.86 65.67 2gut h ILE 69 Cb 0.70 0.43 -0.02 0.00 -0.74 0.00 0.00 36.82 37.19 2gut h ILE 69 CO 0.01 0.03 -0.62 -0.74 0.00 0.00 0.00 178.15 176.83 2gut h HIS 70 N 0.17 0.00 0.00 1.37 2.76 -1.53 -3.04 115.15 114.88 2gut h HIS 70 Ca 0.28 0.00 -0.04 0.00 -2.20 0.00 0.00 60.37 58.41 2gut h HIS 70 Cb 0.42 0.00 -0.01 0.00 1.55 0.00 0.00 27.41 29.37 2gut h HIS 70 CO -0.29 0.62 -0.20 -0.91 -1.30 0.00 0.00 177.93 175.85 2gut h ASN 71 N 0.00 0.00 -1.06 3.26 4.21 0.57 -3.44 115.58 119.12 2gut h ASN 71 Ca -0.01 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.50 2gut h ASN 71 Cb 1.20 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 38.40 2gut h ASN 71 CO 0.08 0.20 0.00 1.17 -1.29 0.00 0.00 177.43 177.59 2gut n LYS 72 N -3.89 -1.79 0.08 0.81 3.00 -0.45 -4.89 118.16 111.02 2gut n LYS 72 Ca -0.02 0.00 -0.14 0.00 -0.00 0.00 0.00 58.31 58.15 2gut n LYS 72 Cb 0.29 0.00 -0.07 0.00 0.00 0.00 0.00 35.03 35.25 2gut n LYS 72 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.40 177.18 2gut h LYS 73 N 0.00 -0.58 0.00 1.64 3.64 -1.85 -3.47 116.57 115.95 2gut h LYS 73 Ca 0.00 0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.42 2gut h LYS 73 Cb 0.00 0.13 0.00 0.00 -0.41 0.00 0.00 32.23 31.95 2gut h LYS 73 CO 0.00 -0.39 0.00 0.43 -2.27 0.00 0.00 179.45 177.22 2gut n SER 74 N -5.45 0.00 -2.22 4.20 7.64 -1.26 -5.01 113.62 111.52 2gut n SER 74 Ca -0.06 0.00 -0.15 0.00 1.01 0.00 0.00 58.87 59.67 2gut n SER 74 Cb 0.37 0.02 -0.02 0.00 -1.01 0.00 0.00 64.21 63.58 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 -1.13 -1.89 -1.64 1.43 7.27 -1.26 -4.83 117.38 115.32 2gut n GLN 75 Ca 0.00 0.77 0.00 0.00 0.07 0.00 0.00 57.00 57.84 2gut n GLN 75 Cb 0.00 -5.32 0.00 0.00 2.41 0.00 0.00 30.24 27.33 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 -1.54 0.00 -2.80 1.69 0.00 -1.26 -5.14 120.51 111.46 2gut n ALA 76 Ca -0.17 0.00 -0.35 0.00 0.00 0.00 0.00 53.44 52.92 2gut n ALA 76 Cb 0.61 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.96 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 -0.97 5.28 0.00 0.00 0.01 -1.26 -5.22 113.70 111.53 2gut s SER 77 Ca 0.00 0.07 0.00 0.00 1.31 0.00 0.00 55.95 57.33 2gut s SER 77 Cb 0.00 -1.72 0.00 0.00 0.21 0.00 0.00 66.02 64.51 2gut s SER 77 CO 0.00 0.26 0.00 0.55 0.41 0.00 0.00 173.24 174.46