#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 0.00 -3.22 4.61 0.00 -1.26 -5.16 120.51 115.48 2gut n ALA 3 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.31 2gut n ALA 3 Cb 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.40 2gut n ALA 3 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 2gut s MET 4 N -1.87 1.04 -0.22 0.00 -1.94 -1.26 -5.09 119.30 109.96 2gut s MET 4 Ca 0.00 -0.38 -0.13 0.00 -1.71 0.00 0.00 55.69 53.47 2gut s MET 4 Cb 0.00 0.47 -0.09 0.00 2.01 0.00 0.00 34.83 37.22 2gut s MET 4 CO 0.00 -0.39 -0.31 0.41 -0.01 0.00 0.00 175.02 174.72 2gut n GLY 5 N 0.21 -0.41 1.96 -0.03 0.00 -1.26 -5.02 105.19 100.64 2gut n GLY 5 Ca -0.18 -0.16 -0.18 0.00 0.00 0.00 0.00 46.02 45.50 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 -4.15 -3.08 -0.85 1.61 6.02 -1.26 -5.02 117.38 110.65 2gut n GLN 6 Ca -0.40 -0.94 -0.05 0.00 -0.01 0.00 0.00 57.00 55.61 2gut n GLN 6 Cb 0.75 -1.05 -0.05 0.00 1.02 0.00 0.00 30.24 30.91 2gut n GLN 6 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 177.06 174.14 2gut n GLU 7 N -3.91 0.00 -1.83 -1.09 2.13 -1.26 -4.95 120.64 109.73 2gut n GLU 7 Ca 0.08 -0.71 -0.12 0.00 0.66 0.00 0.00 57.16 57.08 2gut n GLU 7 Cb 0.35 0.37 0.07 0.00 0.27 0.00 0.00 31.44 32.49 2gut n GLU 7 CO 0.00 0.00 0.00 2.41 -0.41 0.00 0.00 177.13 179.13 2gut n THR 8 N 0.00 2.07 -2.94 6.31 -1.04 -1.26 -4.81 114.28 112.61 2gut n THR 8 Ca -0.20 -3.57 -0.13 0.00 -2.04 0.00 0.00 64.05 58.11 2gut n THR 8 Cb 0.63 -0.37 0.03 0.00 -1.82 0.00 0.00 70.33 68.80 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 -0.69 -1.05 0.00 8.00 8.00 -1.26 -4.94 116.55 124.60 2gut n ASP 9 Ca 0.30 -3.34 0.09 0.00 0.71 0.00 0.00 54.79 52.55 2gut n ASP 9 Cb 0.89 0.80 0.42 0.00 -0.02 0.00 0.00 41.12 43.21 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 0.54 0.00 1.69 1.24 4.27 -1.26 -2.34 117.44 121.58 2gut n TRP 10 Ca 0.14 0.00 0.11 0.00 -3.89 0.00 0.00 57.50 53.87 2gut n TRP 10 Cb 0.67 -0.44 0.56 0.00 -1.36 0.00 0.00 31.31 30.73 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 -1.44 1.32 -2.55 -2.67 1.74 -1.26 -4.34 116.66 107.47 2gut n ARG 11 Ca 0.06 -0.48 -0.37 0.00 -0.77 0.00 0.00 57.85 56.29 2gut n ARG 11 Cb 0.20 -1.38 -0.04 0.00 -1.02 0.00 0.00 32.46 30.21 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 -1.70 6.80 0.14 0.55 0.15 -0.99 -4.94 113.70 113.70 2gut s SER 12 Ca 0.34 2.04 -0.18 0.00 0.70 0.00 0.00 55.95 58.84 2gut s SER 12 Cb 0.17 -2.59 -0.01 0.00 -1.71 0.00 0.00 66.02 61.89 2gut s SER 12 CO 0.27 -0.46 1.74 0.74 1.20 0.00 0.00 173.24 176.73 2gut h THR 13 N 2.24 0.91 -0.95 6.45 2.02 -1.91 -1.94 112.91 119.73 2gut h THR 13 Ca -0.48 -0.06 0.15 0.00 0.77 0.00 0.00 66.41 66.79 2gut h THR 13 Cb 1.21 0.72 -0.08 0.00 -1.74 0.00 0.00 68.15 68.26 2gut h THR 13 CO 0.63 0.03 0.60 0.00 0.37 0.00 0.00 175.52 177.15 2gut h ALA 14 N 1.17 1.74 0.13 6.16 0.00 -1.97 0.51 119.26 127.00 2gut h ALA 14 Ca 0.11 0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 2gut h ALA 14 Cb 0.10 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.76 2gut h ALA 14 CO -0.13 -0.02 -0.06 0.35 0.00 0.00 0.00 179.25 179.39 2gut h PHE 15 N 0.77 -0.16 -0.95 0.00 3.04 -1.68 -1.64 116.94 116.31 2gut h PHE 15 Ca 0.50 -0.00 0.13 0.00 3.98 0.00 0.00 57.97 62.57 2gut h PHE 15 Cb 0.74 0.05 -0.08 0.00 2.56 0.00 0.00 35.95 39.23 2gut h PHE 15 CO -0.00 -0.10 0.61 -0.09 -2.02 0.00 0.00 178.31 176.70 2gut h ARG 16 N -0.21 0.86 0.52 1.11 2.43 -1.29 -1.94 114.38 115.86 2gut h ARG 16 Ca -0.02 -0.05 -0.02 0.00 -0.81 0.00 0.00 59.98 59.08 2gut h ARG 16 Cb 0.13 -0.19 -0.01 0.00 -0.42 0.00 0.00 29.97 29.48 2gut h ARG 16 CO 0.03 0.57 -0.42 0.37 -1.51 0.00 0.00 179.97 179.01 2gut h GLN 17 N 0.89 -0.88 -0.55 0.20 -0.00 0.00 0.30 115.11 115.07 2gut h GLN 17 Ca 0.47 0.06 0.11 0.00 -0.00 0.00 0.00 58.65 59.29 2gut h GLN 17 Cb 0.55 0.20 -0.09 0.00 0.00 0.00 0.00 27.48 28.15 2gut h GLN 17 CO -0.24 -0.59 0.04 0.87 0.00 0.00 0.00 178.83 178.91 2gut h LYS 18 N -0.91 0.15 -0.83 1.69 1.57 -0.96 -0.58 116.57 116.70 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 0.76 -0.03 -0.04 0.00 0.08 0.00 0.00 32.23 33.00 2gut h LYS 18 CO 0.00 0.10 0.55 -0.07 -0.57 0.00 0.00 179.45 179.46 2gut h LEU 19 N 0.16 0.94 -1.00 2.94 -0.00 -1.15 -2.13 115.31 115.06 2gut h LEU 19 Ca 0.28 -0.02 0.06 0.00 -0.00 0.00 0.00 57.88 58.20 2gut h LEU 19 Cb 0.43 -0.23 -0.07 0.00 -0.00 0.00 0.00 40.66 40.80 2gut h LEU 19 CO -0.43 0.67 0.64 0.58 -0.00 0.00 0.00 178.44 179.90 2gut h VAL 20 N 1.10 1.10 -0.59 1.22 2.07 0.11 -1.93 116.25 119.34 2gut h VAL 20 Ca 0.31 -0.41 -0.07 0.00 0.82 0.00 0.00 66.70 67.36 2gut h VAL 20 Cb -0.08 -0.19 -0.02 0.00 -1.52 0.00 0.00 31.29 29.48 2gut h VAL 20 CO -0.08 0.22 0.10 -1.28 0.02 0.00 0.00 177.57 176.54 2gut h SER 21 N 1.19 0.93 0.01 0.57 0.87 -0.72 -1.94 113.55 114.46 2gut h SER 21 Ca 0.42 -0.26 0.01 0.00 -1.23 0.00 0.00 61.79 60.73 2gut h SER 21 Cb 0.13 -0.25 -0.01 0.00 -0.44 0.00 0.00 62.40 61.84 2gut h SER 21 CO -0.16 0.95 -0.04 1.56 -0.53 0.00 0.00 176.83 178.61 2gut h GLN 22 N 0.87 -0.07 -0.48 2.24 1.08 -0.92 0.16 115.11 117.99 2gut h GLN 22 Ca 0.18 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.37 2gut h GLN 22 Cb 0.42 0.01 -0.02 0.00 -0.05 0.00 0.00 27.48 27.84 2gut h GLN 22 CO 0.01 -0.04 0.24 0.82 -0.95 0.00 0.00 178.83 178.91 2gut h ILE 23 N -0.07 1.16 -0.08 2.54 2.04 -1.32 -0.49 117.51 121.29 2gut h ILE 23 Ca 0.01 -0.43 -0.16 0.00 1.00 0.00 0.00 64.86 65.28 2gut h ILE 23 Cb 0.08 0.54 -0.01 0.00 -0.74 0.00 0.00 36.82 36.69 2gut h ILE 23 CO -0.03 0.18 -0.66 -0.08 0.00 0.00 0.00 178.15 177.56 2gut h GLU 24 N 0.67 0.32 -0.05 2.37 4.22 -0.84 -2.40 114.58 118.86 2gut h GLU 24 Ca 0.17 -0.24 -0.04 0.00 0.08 0.00 0.00 59.36 59.33 2gut h GLU 24 Cb 0.06 0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.35 2gut h GLU 24 CO -0.02 0.87 -0.12 0.22 -2.18 0.00 0.00 179.01 177.77 2gut h ASP 25 N 0.23 0.20 -0.58 1.04 3.58 -0.01 -2.33 116.42 118.55 2gut h ASP 25 Ca -0.02 -0.58 0.01 0.00 0.42 0.00 0.00 57.03 56.86 2gut h ASP 25 Cb 1.20 -0.06 -0.03 0.00 1.72 0.00 0.00 39.33 42.16 2gut h ASP 25 CO 0.11 0.75 0.38 0.00 -2.88 0.00 0.00 179.24 177.60 2gut h ALA 26 N 0.46 0.74 -0.32 -0.78 0.00 -1.16 -2.52 119.26 115.68 2gut h ALA 26 Ca 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 2gut h ALA 26 Cb 0.72 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.26 2gut h ALA 26 CO 0.03 0.17 0.18 1.98 0.00 0.00 0.00 179.25 181.61 2gut h MET 27 N 0.79 0.44 -0.02 0.00 4.05 -1.48 0.28 114.93 119.00 2gut h MET 27 Ca 0.21 -0.05 0.03 0.00 -0.28 0.00 0.00 59.70 59.62 2gut h MET 27 Cb -0.09 -0.09 -0.05 0.00 -0.80 0.00 0.00 31.60 30.57 2gut h MET 27 CO -0.05 0.37 -0.37 -0.09 0.23 0.00 0.00 176.91 177.00 2gut h ARG 28 N 0.40 -0.50 0.00 0.39 2.43 -1.14 -0.26 114.38 115.69 2gut h ARG 28 Ca 0.11 0.03 -0.04 0.00 -0.81 0.00 0.00 59.98 59.28 2gut h ARG 28 Cb 0.05 0.11 -0.01 0.00 -0.42 0.00 0.00 29.97 29.71 2gut h ARG 28 CO -0.02 -0.33 -0.18 0.87 -1.51 0.00 0.00 179.97 178.80 2gut h LYS 29 N -0.52 0.00 0.00 0.20 1.57 -1.37 -2.64 116.57 113.81 2gut h LYS 29 Ca 0.06 0.00 -0.06 0.00 -1.87 0.00 0.00 60.65 58.78 2gut h LYS 29 Cb 0.61 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.91 2gut h LYS 29 CO -0.30 0.18 -0.26 0.00 -0.57 0.00 0.00 179.45 178.49 2gut h ALA 30 N 1.82 1.07 -4.84 3.86 0.00 0.11 -3.48 119.26 117.81 2gut h ALA 30 Ca -0.00 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.67 2gut h ALA 30 Cb 0.64 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.39 2gut h ALA 30 CO 0.02 0.33 -0.24 0.41 0.00 0.00 0.00 179.25 179.77 2gut n GLY 31 N 0.00 -1.13 3.31 0.00 0.00 -0.26 -4.31 105.19 102.80 2gut n GLY 31 Ca -0.00 0.73 -0.18 0.00 0.00 0.00 0.00 46.02 46.56 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 -2.57 0.24 -0.30 1.61 -7.23 -1.25 -5.00 120.40 105.90 2gut s VAL 32 Ca 0.12 -2.00 -0.19 0.00 -1.81 0.00 0.00 61.98 58.10 2gut s VAL 32 Cb -0.03 -2.51 0.19 0.00 0.56 0.00 0.00 36.38 34.59 2gut s VAL 32 CO 0.61 0.00 1.27 0.00 -0.31 0.00 0.00 175.10 176.67 2gut s ALA 33 N -3.65 -3.24 0.02 1.32 0.00 -1.26 -5.02 121.76 109.93 2gut s ALA 33 Ca 0.37 1.81 0.00 0.00 0.00 0.00 0.00 51.96 54.13 2gut s ALA 33 Cb 0.05 -2.27 0.00 0.00 0.00 0.00 0.00 23.12 20.90 2gut s ALA 33 CO 0.18 -0.95 0.00 1.58 0.00 0.00 0.00 175.76 176.57 2gut n HIS 34 N 4.52 -1.49 -0.15 0.00 -0.00 -1.26 -5.15 115.22 111.68 2gut n HIS 34 Ca -0.07 0.06 -0.18 0.00 0.46 0.00 0.00 57.72 57.99 2gut n HIS 34 Cb 0.55 0.42 0.17 0.00 -0.12 0.00 0.00 29.99 31.02 2gut n HIS 34 CO 0.00 0.00 0.00 0.43 0.46 0.00 0.00 176.34 177.23 2gut n SER 35 N -2.34 -3.25 0.06 0.26 7.64 -1.26 -4.98 113.62 109.75 2gut n SER 35 Ca 0.00 -0.53 -0.03 0.00 1.01 0.00 0.00 58.87 59.32 2gut n SER 35 Cb 0.00 -0.59 -0.01 0.00 -1.01 0.00 0.00 64.21 62.60 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 0.00 -0.16 -1.58 1.43 3.64 -2.01 -3.49 116.57 114.39 2gut h LYS 36 Ca -0.23 0.01 0.27 0.00 -1.27 0.00 0.00 60.65 59.43 2gut h LYS 36 Cb 0.78 0.04 -0.15 0.00 -0.41 0.00 0.00 32.23 32.49 2gut h LYS 36 CO 0.14 -0.11 0.77 0.45 -2.27 0.00 0.00 179.45 178.44 2gut s SER 37 N -2.75 -0.12 0.14 4.20 0.15 -1.26 -5.01 113.70 109.05 2gut s SER 37 Ca -0.02 -0.09 -0.26 0.00 0.70 0.00 0.00 55.95 56.28 2gut s SER 37 Cb 0.00 0.19 -0.02 0.00 -1.71 0.00 0.00 66.02 64.48 2gut s SER 37 CO 0.07 -0.33 1.61 -1.28 1.20 0.00 0.00 173.24 174.51 2gut h SER 38 N 2.00 -1.01 -0.92 5.45 0.87 -1.95 0.31 113.55 118.30 2gut h SER 38 Ca -0.20 0.15 0.22 0.00 -1.23 0.00 0.00 61.79 60.73 2gut h SER 38 Cb 1.19 0.43 -0.12 0.00 -0.44 0.00 0.00 62.40 63.46 2gut h SER 38 CO 0.26 -0.36 0.45 0.50 -0.53 0.00 0.00 176.83 177.15 2gut h LYS 39 N -0.40 0.46 -0.12 2.24 3.64 -1.97 0.30 116.57 120.72 2gut h LYS 39 Ca 0.09 -0.03 -0.18 0.00 -1.27 0.00 0.00 60.65 59.26 2gut h LYS 39 Cb 0.55 -0.10 -0.00 0.00 -0.41 0.00 0.00 32.23 32.26 2gut h LYS 39 CO -0.35 0.31 -0.69 -0.44 -2.27 0.00 0.00 179.45 176.00 2gut h ASP 40 N 0.48 0.59 -0.26 4.20 3.32 -1.58 -2.24 116.42 120.93 2gut h ASP 40 Ca 0.57 -0.37 -0.04 0.00 0.02 0.00 0.00 57.03 57.22 2gut h ASP 40 Cb 1.06 -0.17 -0.01 0.00 0.22 0.00 0.00 39.33 40.42 2gut h ASP 40 CO -0.49 1.11 0.02 0.24 -1.72 0.00 0.00 179.24 178.40 2gut h MET 41 N 0.36 0.44 -0.48 3.56 2.86 0.28 -2.32 114.93 119.63 2gut h MET 41 Ca -0.02 -0.13 -0.06 0.00 -2.06 0.00 0.00 59.70 57.42 2gut h MET 41 Cb 1.27 -0.05 -0.02 0.00 0.06 0.00 0.00 31.60 32.86 2gut h MET 41 CO 0.13 0.59 0.07 0.93 1.06 0.00 0.00 176.91 179.68 2gut h GLU 42 N 0.24 0.81 -0.74 1.72 3.07 -0.62 -2.40 114.58 116.66 2gut h GLU 42 Ca 0.08 -0.22 0.06 0.00 -0.50 0.00 0.00 59.36 58.77 2gut h GLU 42 Cb 0.37 -0.09 -0.06 0.00 -0.84 0.00 0.00 28.75 28.14 2gut h GLU 42 CO 0.01 0.82 0.44 0.66 -1.40 0.00 0.00 179.01 179.53 2gut h SER 43 N 0.67 0.67 -0.27 1.42 4.64 -1.34 -1.73 113.55 117.62 2gut h SER 43 Ca 0.14 0.02 -0.02 0.00 -0.47 0.00 0.00 61.79 61.47 2gut h SER 43 Cb 0.41 -0.11 -0.01 0.00 -0.31 0.00 0.00 62.40 62.38 2gut h SER 43 CO 0.01 0.43 0.09 -0.74 -0.87 0.00 0.00 176.83 175.75 2gut h HIS 44 N 0.80 0.42 -0.71 4.77 -0.00 -1.25 -2.45 115.15 116.73 2gut h HIS 44 Ca 0.33 -0.04 0.09 0.00 -0.00 0.00 0.00 60.37 60.74 2gut h HIS 44 Cb 0.18 -0.12 -0.07 0.00 -0.00 0.00 0.00 27.41 27.40 2gut h HIS 44 CO -0.06 0.46 0.37 0.28 -0.00 0.00 0.00 177.93 178.98 2gut h VAL 45 N 0.27 0.88 0.80 5.26 2.07 -0.91 0.18 116.25 124.79 2gut h VAL 45 Ca 0.09 -0.22 -0.04 0.00 0.82 0.00 0.00 66.70 67.35 2gut h VAL 45 Cb 0.23 0.19 0.01 0.00 -1.52 0.00 0.00 31.29 30.19 2gut h VAL 45 CO -0.00 0.12 -0.39 0.15 0.02 0.00 0.00 177.57 177.47 2gut h PHE 46 N 0.63 -1.00 -0.11 1.57 3.04 -1.17 0.27 116.94 120.18 2gut h PHE 46 Ca 0.34 -0.02 0.03 0.00 3.98 0.00 0.00 57.97 62.30 2gut h PHE 46 Cb 0.33 0.33 -0.00 0.00 2.56 0.00 0.00 35.95 39.17 2gut h PHE 46 CO -0.10 -0.62 0.16 -0.07 -2.02 0.00 0.00 178.31 175.66 2gut h LEU 47 N -1.10 0.00 0.00 0.59 3.38 -1.27 0.19 115.31 117.10 2gut h LEU 47 Ca -0.11 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.78 2gut h LEU 47 Cb 0.83 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.56 2gut h LEU 47 CO 0.18 0.00 -0.75 0.50 0.09 0.00 0.00 178.44 178.46 2gut h LYS 48 N 0.00 0.00 -7.06 1.13 3.64 -0.23 -3.46 116.57 110.59 2gut h LYS 48 Ca 0.05 0.00 -0.49 0.00 -1.27 0.00 0.00 60.65 58.94 2gut h LYS 48 Cb 0.38 0.00 0.02 0.00 -0.41 0.00 0.00 32.23 32.22 2gut h LYS 48 CO -0.00 0.25 0.25 0.00 -2.27 0.00 0.00 179.45 177.68 2gut s ALA 49 N -3.08 3.23 -0.08 5.00 0.00 0.91 -5.00 121.76 122.73 2gut s ALA 49 Ca 0.02 -0.12 0.14 0.00 0.00 0.00 0.00 51.96 52.01 2gut s ALA 49 Cb 0.08 -2.88 -0.21 0.00 0.00 0.00 0.00 23.12 20.11 2gut s ALA 49 CO 0.76 -0.26 0.20 1.63 0.00 0.00 0.00 175.76 178.09 2gut n LYS 50 N -1.81 1.04 -4.04 0.00 5.02 -1.26 -4.94 118.16 112.17 2gut n LYS 50 Ca 0.04 -0.08 -0.11 0.00 -2.02 0.00 0.00 58.31 56.15 2gut n LYS 50 Cb 0.54 -1.37 -0.05 0.00 -0.02 0.00 0.00 35.03 34.12 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 -2.73 0.00 0.59 -0.18 -4.23 -1.26 -5.01 115.64 102.82 2gut s THR 51 Ca -0.06 -1.51 0.28 0.00 -1.18 0.00 0.00 61.69 59.22 2gut s THR 51 Cb 0.07 -2.36 0.37 0.00 1.34 0.00 0.00 72.50 71.92 2gut s THR 51 CO 0.63 0.00 2.03 0.08 -0.54 0.00 0.00 174.62 176.82 2gut h ARG 52 N 2.26 0.00 0.03 3.99 0.11 -1.96 -1.74 114.38 117.07 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 -0.02 0.22 0.10 0.00 0.00 179.97 180.66 2gut h ASP 53 N 0.00 -0.04 -0.45 0.08 3.58 -1.98 -2.15 116.42 115.46 2gut h ASP 53 Ca 0.13 -0.64 0.09 0.00 0.42 0.00 0.00 57.03 57.03 2gut h ASP 53 Cb 0.71 0.01 -0.08 0.00 1.72 0.00 0.00 39.33 41.69 2gut h ASP 53 CO -0.00 0.66 -0.05 -0.08 -2.88 0.00 0.00 179.24 176.89 2gut h GLU 54 N -0.78 0.06 0.80 0.28 4.81 -1.72 0.25 114.58 118.27 2gut h GLU 54 Ca -0.00 -0.00 -0.04 0.00 -0.13 0.00 0.00 59.36 59.18 2gut h GLU 54 Cb 0.68 -0.01 0.01 0.00 0.63 0.00 0.00 28.75 30.05 2gut h GLU 54 CO 0.01 0.04 -0.39 -0.92 -0.73 0.00 0.00 179.01 177.02 2gut h TYR 55 N 0.06 -1.00 -0.93 0.92 3.20 -1.56 -0.64 116.97 117.02 2gut h TYR 55 Ca 0.22 -0.02 0.27 0.00 3.14 0.00 0.00 58.73 62.33 2gut h TYR 55 Cb 0.33 0.33 -0.04 0.00 1.54 0.00 0.00 36.73 38.89 2gut h TYR 55 CO -0.33 -0.61 0.67 -0.07 -1.64 0.00 0.00 178.16 176.17 2gut h LEU 56 N -1.26 0.03 0.19 2.82 3.38 -1.16 0.30 115.31 119.61 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 0.83 -0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.58 2gut h LEU 56 CO 0.18 0.01 -0.09 -1.28 0.09 0.00 0.00 178.44 177.35 2gut h SER 57 N 0.03 -0.22 -0.71 -0.43 0.87 -0.27 -2.42 113.55 110.40 2gut h SER 57 Ca 0.45 -0.24 0.02 0.00 -1.23 0.00 0.00 61.79 60.79 2gut h SER 57 Cb 1.74 0.06 -0.04 0.00 -0.44 0.00 0.00 62.40 63.72 2gut h SER 57 CO -0.02 0.32 0.47 -0.07 -0.53 0.00 0.00 176.83 177.00 2gut h LEU 58 N -0.97 0.77 0.50 2.23 3.38 -0.18 -2.39 115.31 118.66 2gut h LEU 58 Ca -0.03 -0.01 -0.02 0.00 0.09 0.00 0.00 57.88 57.90 2gut h LEU 58 Cb 0.45 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 41.02 2gut h LEU 58 CO 0.04 0.54 -0.24 0.58 0.09 0.00 0.00 178.44 179.46 2gut h VAL 59 N 0.90 0.46 -0.22 1.22 2.07 -0.53 -2.26 116.25 117.89 2gut h VAL 59 Ca 0.27 -0.28 0.06 0.00 0.82 0.00 0.00 66.70 67.57 2gut h VAL 59 Cb -0.02 0.57 -0.07 0.00 -1.52 0.00 0.00 31.29 30.25 2gut h VAL 59 CO -0.07 0.04 -0.37 0.00 0.02 0.00 0.00 177.57 177.20 2gut h ALA 60 N -0.45 -0.41 -0.75 1.67 0.00 -1.22 -0.41 119.26 117.68 2gut h ALA 60 Ca -0.07 0.03 0.15 0.00 0.00 0.00 0.00 54.91 55.02 2gut h ALA 60 Cb 0.59 0.72 -0.10 0.00 0.00 0.00 0.00 17.79 19.00 2gut h ALA 60 CO 0.11 -0.83 0.27 0.00 0.00 0.00 0.00 179.25 178.81 2gut h ARG 61 N -0.39 0.38 0.26 0.00 3.08 -1.46 0.17 114.38 116.42 2gut h ARG 61 Ca 0.11 -0.02 -0.01 0.00 0.07 0.00 0.00 59.98 60.13 2gut h ARG 61 Cb 0.58 -0.09 -0.00 0.00 0.08 0.00 0.00 29.97 30.54 2gut h ARG 61 CO -0.43 0.25 -0.14 1.25 -1.07 0.00 0.00 179.97 179.83 2gut h LEU 62 N 0.40 -0.33 -0.13 3.04 6.46 -0.58 0.34 115.31 124.51 2gut h LEU 62 Ca 0.42 0.02 0.02 0.00 -0.12 0.00 0.00 57.88 58.21 2gut h LEU 62 Cb 0.67 0.09 -0.02 0.00 -0.73 0.00 0.00 40.66 40.67 2gut h LEU 62 CO -0.43 -0.23 0.02 0.40 -0.62 0.00 0.00 178.44 177.58 2gut h ILE 63 N -0.37 0.94 -0.33 4.05 2.04 -0.21 -1.96 117.51 121.68 2gut h ILE 63 Ca -0.03 -0.03 0.04 0.00 1.00 0.00 0.00 64.86 65.85 2gut h ILE 63 Cb 0.29 0.86 -0.04 0.00 -0.74 0.00 0.00 36.82 37.19 2gut h ILE 63 CO 0.04 0.01 0.09 0.40 0.00 0.00 0.00 178.15 178.70 2gut h ILE 64 N 0.08 0.87 -0.68 -0.67 2.04 -0.58 -1.35 117.51 117.22 2gut h ILE 64 Ca 0.06 -0.08 0.09 0.00 1.00 0.00 0.00 64.86 65.93 2gut h ILE 64 Cb 0.05 0.63 -0.04 0.00 -0.74 0.00 0.00 36.82 36.72 2gut h ILE 64 CO -0.08 0.04 0.45 -0.74 0.00 0.00 0.00 178.15 177.82 2gut h HIS 65 N 0.22 0.61 -0.20 1.37 2.76 -0.66 -1.68 115.15 117.57 2gut h HIS 65 Ca 0.15 0.02 -0.05 0.00 -2.20 0.00 0.00 60.37 58.29 2gut h HIS 65 Cb 0.15 -0.20 -0.01 0.00 1.55 0.00 0.00 27.41 28.90 2gut h HIS 65 CO -0.16 0.30 -0.05 0.74 -1.30 0.00 0.00 177.93 177.46 2gut h PHE 66 N 0.59 0.44 -0.39 5.26 0.04 -0.49 -1.88 116.94 120.51 2gut h PHE 66 Ca 0.31 -0.10 -0.01 0.00 2.80 0.00 0.00 57.97 60.98 2gut h PHE 66 Cb 0.43 -0.11 -0.02 0.00 2.20 0.00 0.00 35.95 38.45 2gut h PHE 66 CO -0.00 0.65 0.22 0.00 -0.60 0.00 0.00 178.31 178.57 2gut h ARG 67 N 0.11 0.52 -0.01 1.51 3.08 -0.57 -2.45 114.38 116.57 2gut h ARG 67 Ca 0.05 -0.04 -0.01 0.00 0.07 0.00 0.00 59.98 60.05 2gut h ARG 67 Cb 0.50 -0.11 -0.00 0.00 0.08 0.00 0.00 29.97 30.44 2gut h ARG 67 CO 0.02 0.38 -0.02 0.22 -1.07 0.00 0.00 179.97 179.51 2gut h ASP 68 N 0.53 0.03 -0.66 7.04 3.58 -1.19 0.86 116.42 126.62 2gut h ASP 68 Ca 0.14 -0.52 0.12 0.00 0.42 0.00 0.00 57.03 57.19 2gut h ASP 68 Cb 0.00 -0.01 -0.09 0.00 1.72 0.00 0.00 39.33 40.96 2gut h ASP 68 CO -0.02 0.55 0.19 0.40 -2.88 0.00 0.00 179.24 177.47 2gut h ILE 69 N -0.48 0.64 0.00 2.25 2.04 -1.05 0.39 117.51 121.30 2gut h ILE 69 Ca 0.00 -0.11 -0.10 0.00 1.00 0.00 0.00 64.86 65.65 2gut h ILE 69 Cb 0.54 0.29 -0.01 0.00 -0.74 0.00 0.00 36.82 36.90 2gut h ILE 69 CO 0.00 0.06 -0.49 -0.74 0.00 0.00 0.00 178.15 176.99 2gut h HIS 70 N 0.32 0.00 -0.17 1.37 2.76 -1.48 -3.20 115.15 114.76 2gut h HIS 70 Ca 0.35 0.00 -0.06 0.00 -2.20 0.00 0.00 60.37 58.47 2gut h HIS 70 Cb 0.53 0.00 -0.01 0.00 1.55 0.00 0.00 27.41 29.47 2gut h HIS 70 CO -0.22 0.49 -0.14 -0.97 -1.30 0.00 0.00 177.93 175.79 2gut h ASN 71 N 0.00 0.27 -3.41 3.26 -0.00 0.13 -3.49 115.58 112.34 2gut h ASN 71 Ca -0.00 -0.06 0.33 0.00 -0.00 0.00 0.00 56.30 56.57 2gut h ASN 71 Cb 1.29 -0.07 -0.09 0.00 -0.00 0.00 0.00 38.32 39.45 2gut h ASN 71 CO 0.06 0.43 -0.50 0.29 -0.00 0.00 0.00 177.43 177.72 2gut n LYS 72 N -4.25 -2.52 -2.15 6.67 5.02 -0.60 -4.87 118.16 115.47 2gut n LYS 72 Ca -0.00 1.70 -0.19 0.00 -2.02 0.00 0.00 58.31 57.79 2gut n LYS 72 Cb 0.28 -3.07 -0.03 0.00 -0.02 0.00 0.00 35.03 32.20 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 -3.82 -1.49 -1.88 1.97 0.00 -1.26 -4.94 118.16 106.73 2gut n LYS 73 Ca 0.00 1.01 -0.01 0.00 0.00 0.00 0.00 58.31 59.31 2gut n LYS 73 Cb 0.57 -5.52 -0.00 0.00 0.00 0.00 0.00 35.03 30.08 2gut n LYS 73 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 2gut n SER 74 N -1.55 -0.08 0.00 3.14 2.88 -1.26 -5.11 113.62 111.63 2gut n SER 74 Ca -0.22 -1.15 0.00 0.00 -1.33 0.00 0.00 58.87 56.17 2gut n SER 74 Cb 0.66 0.17 0.00 0.00 -0.75 0.00 0.00 64.21 64.29 2gut n SER 74 CO 0.00 0.00 0.00 1.67 -1.23 0.00 0.00 175.04 175.48 2gut n GLN 75 N -0.04 0.00 -2.58 -1.46 -0.06 -1.26 -5.04 117.38 106.93 2gut n GLN 75 Ca 0.00 0.30 -0.06 0.00 -2.00 0.00 0.00 57.00 55.25 2gut n GLN 75 Cb 0.04 -0.99 -0.05 0.00 -4.06 0.00 0.00 30.24 25.18 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 -1.40 -3.72 -3.79 1.69 0.00 -1.26 -5.02 120.51 107.00 2gut n ALA 76 Ca 0.00 2.36 -0.29 0.00 0.00 0.00 0.00 53.44 55.51 2gut n ALA 76 Cb 0.00 -4.61 -0.16 0.00 0.00 0.00 0.00 19.45 14.68 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 -0.70 3.55 0.00 0.00 1.04 -1.26 -5.01 113.70 111.31 2gut s SER 77 Ca -0.28 -1.21 0.29 0.00 0.48 0.00 0.00 55.95 55.24 2gut s SER 77 Cb 0.02 -0.84 1.37 0.00 0.10 0.00 0.00 66.02 66.66 2gut s SER 77 CO 0.79 -0.33 1.92 1.33 0.98 0.00 0.00 173.24 177.94