#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 3.93 -0.38 4.61 0.00 -1.26 -5.06 121.76 123.60 2gut s ALA 3 Ca 0.00 -1.18 0.12 0.00 0.00 0.00 0.00 51.96 50.89 2gut s ALA 3 Cb 0.00 -1.87 0.35 0.00 0.00 0.00 0.00 23.12 21.60 2gut s ALA 3 CO 0.00 0.01 0.74 -1.33 0.00 0.00 0.00 175.76 175.18 2gut n MET 4 N -1.67 1.05 -0.73 0.00 2.81 -1.26 -4.86 117.12 112.47 2gut n MET 4 Ca -0.04 -3.43 0.00 0.00 -1.81 0.00 0.00 57.70 52.42 2gut n MET 4 Cb 0.57 -1.72 -0.00 0.00 -0.71 0.00 0.00 33.22 31.36 2gut n MET 4 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 2gut n GLY 5 N 0.26 0.70 3.59 3.03 0.00 -1.26 -5.08 105.19 106.42 2gut n GLY 5 Ca 0.25 -0.16 -0.00 0.00 0.00 0.00 0.00 46.02 46.11 2gut n GLY 5 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2gut s GLN 6 N 0.00 0.27 -0.13 1.61 -0.21 -1.26 -5.04 119.66 114.90 2gut s GLN 6 Ca 0.06 0.51 0.15 0.00 0.02 0.00 0.00 55.36 56.10 2gut s GLN 6 Cb 0.07 0.12 0.33 0.00 1.00 0.00 0.00 33.01 34.53 2gut s GLN 6 CO -0.03 -0.06 1.17 -1.91 -2.12 0.00 0.00 175.29 172.33 2gut n GLU 7 N 3.80 1.10 -2.07 2.91 2.13 -1.26 -5.07 120.64 122.18 2gut n GLU 7 Ca -0.16 -2.64 -0.28 0.00 0.66 0.00 0.00 57.16 54.74 2gut n GLU 7 Cb 0.56 -1.23 0.06 0.00 0.27 0.00 0.00 31.44 31.11 2gut n GLU 7 CO 0.00 0.00 0.00 0.95 -0.41 0.00 0.00 177.13 177.67 2gut s THR 8 N -2.32 2.68 -1.18 6.31 -4.23 -1.26 -4.39 115.64 111.25 2gut s THR 8 Ca 0.31 0.02 -0.07 0.00 -1.18 0.00 0.00 61.69 60.77 2gut s THR 8 Cb 0.30 -3.18 -0.02 0.00 1.34 0.00 0.00 72.50 70.94 2gut s THR 8 CO -0.04 -0.21 0.82 0.47 -0.54 0.00 0.00 174.62 175.11 2gut n ASP 9 N -3.01 -3.96 0.23 3.99 8.00 -1.26 -4.84 116.55 115.70 2gut n ASP 9 Ca 0.07 -0.82 0.16 0.00 0.71 0.00 0.00 54.79 54.91 2gut n ASP 9 Cb 0.59 -4.31 0.79 0.00 -0.02 0.00 0.00 41.12 38.18 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 -1.65 0.00 0.00 1.24 5.08 -2.00 -0.67 115.95 117.95 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 1.34 0.00 0.00 0.00 -3.00 0.00 0.00 29.16 27.50 2gut h TRP 10 CO 0.38 0.00 0.00 0.54 -1.28 0.00 0.00 178.44 178.08 2gut n ARG 11 N -2.61 0.07 -1.69 0.12 1.74 -1.26 -4.09 116.66 108.94 2gut n ARG 11 Ca -0.01 0.25 -0.44 0.00 -0.77 0.00 0.00 57.85 56.88 2gut n ARG 11 Cb 0.10 -1.61 -0.02 0.00 -1.02 0.00 0.00 32.46 29.92 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 -1.73 2.81 -0.16 0.55 2.88 -0.26 -4.81 113.62 112.89 2gut n SER 12 Ca 0.04 1.17 -0.02 0.00 -1.33 0.00 0.00 58.87 58.73 2gut n SER 12 Cb 0.23 -1.46 0.07 0.00 -0.75 0.00 0.00 64.21 62.30 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 2.85 0.62 -0.96 2.46 2.02 -1.90 -0.49 112.91 117.51 2gut h THR 13 Ca -0.45 -0.05 0.14 0.00 0.77 0.00 0.00 66.41 66.81 2gut h THR 13 Cb 1.28 0.47 -0.09 0.00 -1.74 0.00 0.00 68.15 68.06 2gut h THR 13 CO 0.70 0.02 0.58 0.00 0.37 0.00 0.00 175.52 177.20 2gut h ALA 14 N 1.45 1.47 0.15 6.16 0.00 -1.95 0.49 119.26 127.03 2gut h ALA 14 Ca 0.26 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.21 2gut h ALA 14 Cb 0.39 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.03 2gut h ALA 14 CO -0.41 0.11 -0.07 0.35 0.00 0.00 0.00 179.25 179.23 2gut h PHE 15 N 0.87 -0.18 -0.99 0.00 3.04 -1.38 -0.93 116.94 117.37 2gut h PHE 15 Ca 0.50 -0.00 0.12 0.00 3.98 0.00 0.00 57.97 62.57 2gut h PHE 15 Cb 0.58 0.06 -0.09 0.00 2.56 0.00 0.00 35.95 39.07 2gut h PHE 15 CO -0.02 -0.11 0.62 -0.09 -2.02 0.00 0.00 178.31 176.68 2gut h ARG 16 N -0.21 0.93 0.51 1.11 2.43 -1.31 -1.80 114.38 116.05 2gut h ARG 16 Ca -0.02 -0.06 -0.02 0.00 -0.81 0.00 0.00 59.98 59.08 2gut h ARG 16 Cb 0.15 -0.21 -0.01 0.00 -0.42 0.00 0.00 29.97 29.47 2gut h ARG 16 CO 0.03 0.62 -0.44 0.37 -1.51 0.00 0.00 179.97 179.04 2gut h GLN 17 N 0.96 -0.89 -0.52 0.20 -0.00 0.00 0.26 115.11 115.13 2gut h GLN 17 Ca 0.50 0.06 0.10 0.00 -0.00 0.00 0.00 58.65 59.31 2gut h GLN 17 Cb 0.51 0.20 -0.09 0.00 0.00 0.00 0.00 27.48 28.10 2gut h GLN 17 CO -0.27 -0.59 -0.00 0.87 0.00 0.00 0.00 178.83 178.83 2gut h LYS 18 N -0.93 0.11 -0.83 1.69 1.57 -0.83 -0.52 116.57 116.83 2gut h LYS 18 Ca -0.07 -0.01 0.03 0.00 -1.87 0.00 0.00 60.65 58.74 2gut h LYS 18 Cb 0.78 -0.02 -0.05 0.00 0.08 0.00 0.00 32.23 33.02 2gut h LYS 18 CO -0.01 0.07 0.54 -0.07 -0.57 0.00 0.00 179.45 179.40 2gut h LEU 19 N 0.11 0.90 -0.46 2.94 -0.00 -1.11 -2.37 115.31 115.32 2gut h LEU 19 Ca 0.26 -0.01 0.03 0.00 -0.00 0.00 0.00 57.88 58.17 2gut h LEU 19 Cb 0.40 -0.21 -0.04 0.00 -0.00 0.00 0.00 40.66 40.82 2gut h LEU 19 CO -0.44 0.62 0.25 0.58 -0.00 0.00 0.00 178.44 179.46 2gut h VAL 20 N 1.06 1.00 -0.72 1.22 2.07 0.11 -2.33 116.25 118.65 2gut h VAL 20 Ca 0.33 -0.17 0.03 0.00 0.82 0.00 0.00 66.70 67.70 2gut h VAL 20 Cb -0.02 0.45 -0.04 0.00 -1.52 0.00 0.00 31.29 30.16 2gut h VAL 20 CO -0.11 0.09 0.46 -1.28 0.02 0.00 0.00 177.57 176.76 2gut h SER 21 N 0.50 0.77 0.18 0.57 0.87 -0.83 -1.75 113.55 113.86 2gut h SER 21 Ca 0.19 -0.01 0.01 0.00 -1.23 0.00 0.00 61.79 60.76 2gut h SER 21 Cb 0.07 -0.17 -0.03 0.00 -0.44 0.00 0.00 62.40 61.83 2gut h SER 21 CO -0.12 0.54 -0.24 1.56 -0.53 0.00 0.00 176.83 178.04 2gut h GLN 22 N 0.91 -0.46 -0.72 2.24 1.08 -0.94 0.12 115.11 117.34 2gut h GLN 22 Ca 0.28 0.03 0.07 0.00 -1.45 0.00 0.00 58.65 57.59 2gut h GLN 22 Cb -0.01 0.11 -0.05 0.00 -0.05 0.00 0.00 27.48 27.48 2gut h GLN 22 CO -0.10 -0.31 0.47 0.82 -0.95 0.00 0.00 178.83 178.77 2gut h ILE 23 N -0.48 1.01 -0.21 2.54 2.04 -1.20 -0.75 117.51 120.45 2gut h ILE 23 Ca 0.01 -0.25 -0.14 0.00 1.00 0.00 0.00 64.86 65.48 2gut h ILE 23 Cb 0.48 0.22 -0.01 0.00 -0.74 0.00 0.00 36.82 36.76 2gut h ILE 23 CO -0.10 0.13 -0.47 -0.08 0.00 0.00 0.00 178.15 177.63 2gut h GLU 24 N 0.73 0.54 0.18 2.37 4.81 -0.62 -2.22 114.58 120.37 2gut h GLU 24 Ca 0.31 -0.31 -0.01 0.00 -0.13 0.00 0.00 59.36 59.23 2gut h GLU 24 Cb 0.29 0.02 0.00 0.00 0.63 0.00 0.00 28.75 29.70 2gut h GLU 24 CO -0.11 0.90 -0.09 0.22 -0.73 0.00 0.00 179.01 179.21 2gut h ASP 25 N 0.43 -0.20 -0.87 1.04 1.82 0.44 -2.21 116.42 116.87 2gut h ASP 25 Ca 0.02 -0.29 0.07 0.00 -0.39 0.00 0.00 57.03 56.45 2gut h ASP 25 Cb 0.99 0.05 -0.06 0.00 0.68 0.00 0.00 39.33 40.99 2gut h ASP 25 CO 0.09 0.21 0.54 0.00 -1.61 0.00 0.00 179.24 178.47 2gut h ALA 26 N 0.04 1.21 -0.61 -0.78 0.00 -1.24 -1.98 119.26 115.91 2gut h ALA 26 Ca -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 2gut h ALA 26 Cb 0.48 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 18.01 2gut h ALA 26 CO 0.04 0.28 0.32 0.52 0.00 0.00 0.00 179.25 180.40 2gut h MET 27 N 0.97 0.86 0.11 0.00 2.86 -1.40 0.31 114.93 118.64 2gut h MET 27 Ca 0.39 -0.11 0.02 0.00 -2.06 0.00 0.00 59.70 57.93 2gut h MET 27 Cb 0.20 -0.16 -0.03 0.00 0.06 0.00 0.00 31.60 31.66 2gut h MET 27 CO -0.18 0.67 -0.26 -0.09 1.06 0.00 0.00 176.91 178.11 2gut h ARG 28 N 0.82 -0.44 0.00 1.72 2.43 -0.71 0.24 114.38 118.43 2gut h ARG 28 Ca 0.21 0.03 -0.04 0.00 -0.81 0.00 0.00 59.98 59.37 2gut h ARG 28 Cb 0.07 0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 29.72 2gut h ARG 28 CO -0.03 -0.30 -0.18 -0.22 -1.51 0.00 0.00 179.97 177.73 2gut h LYS 29 N -0.46 0.00 0.00 0.20 3.64 -1.35 -2.80 116.57 115.80 2gut h LYS 29 Ca 0.03 0.00 -0.08 0.00 -1.27 0.00 0.00 60.65 59.33 2gut h LYS 29 Cb 0.49 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.30 2gut h LYS 29 CO -0.15 0.18 -0.36 0.00 -2.27 0.00 0.00 179.45 176.85 2gut h ALA 30 N 1.82 0.94 -5.81 5.00 0.00 0.54 -3.47 119.26 118.27 2gut h ALA 30 Ca -0.00 -0.33 -0.16 0.00 0.00 0.00 0.00 54.91 54.41 2gut h ALA 30 Cb 0.74 -0.06 0.01 0.00 0.00 0.00 0.00 17.79 18.48 2gut h ALA 30 CO 0.02 0.45 -0.79 0.41 0.00 0.00 0.00 179.25 179.35 2gut n GLY 31 N 0.41 -0.72 2.98 0.00 0.00 -0.01 -4.52 105.19 103.32 2gut n GLY 31 Ca 0.00 1.21 -0.24 0.00 0.00 0.00 0.00 46.02 47.00 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 -0.29 0.00 -3.40 1.61 0.24 -1.26 -4.88 118.33 110.35 2gut n VAL 32 Ca 0.03 -2.07 0.00 0.00 -2.04 0.00 0.00 64.34 60.26 2gut n VAL 32 Cb 0.55 0.65 0.00 0.00 -1.47 0.00 0.00 33.84 33.57 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 -1.40 0.00 -3.03 2.33 0.00 -1.26 -5.03 120.51 112.12 2gut n ALA 33 Ca -0.15 0.00 -0.00 0.00 0.00 0.00 0.00 53.44 53.29 2gut n ALA 33 Cb 0.54 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.99 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 -2.99 -3.64 0.00 8.25 -1.26 -5.04 115.22 110.54 2gut n HIS 34 Ca 0.00 1.14 -0.02 0.00 -0.26 0.00 0.00 57.72 58.58 2gut n HIS 34 Cb 0.00 -4.09 -0.03 0.00 1.12 0.00 0.00 29.99 26.99 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 -2.97 -0.02 0.00 0.41 1.04 -1.26 -5.09 113.70 105.81 2gut s SER 35 Ca 0.01 0.01 -0.01 0.00 0.48 0.00 0.00 55.95 56.45 2gut s SER 35 Cb -0.00 0.02 -0.00 0.00 0.10 0.00 0.00 66.02 66.13 2gut s SER 35 CO 0.74 -0.03 0.65 0.50 0.98 0.00 0.00 173.24 176.08 2gut h LYS 36 N 2.02 -0.03 0.00 4.02 3.11 -1.98 -3.50 116.57 120.21 2gut h LYS 36 Ca -0.05 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 57.79 2gut h LYS 36 Cb 1.16 0.01 0.00 0.00 -1.00 0.00 0.00 32.23 32.40 2gut h LYS 36 CO 0.20 -0.02 0.00 0.45 -2.81 0.00 0.00 179.45 177.27 2gut n SER 37 N -2.12 0.00 -0.08 4.20 2.88 -1.26 -4.99 113.62 112.25 2gut n SER 37 Ca -0.00 0.00 -0.07 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 63.47 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 -0.71 -1.00 -3.46 0.87 -1.96 0.21 113.55 107.50 2gut h SER 38 Ca 0.00 0.14 0.20 0.00 -1.23 0.00 0.00 61.79 60.90 2gut h SER 38 Cb 0.00 0.35 -0.11 0.00 -0.44 0.00 0.00 62.40 62.20 2gut h SER 38 CO 0.00 -0.25 0.61 0.50 -0.53 0.00 0.00 176.83 177.16 2gut h LYS 39 N -0.19 0.70 -0.00 2.24 3.64 -1.96 0.33 116.57 121.33 2gut h LYS 39 Ca 0.16 -0.04 -0.17 0.00 -1.27 0.00 0.00 60.65 59.33 2gut h LYS 39 Cb 0.43 -0.16 -0.02 0.00 -0.41 0.00 0.00 32.23 32.08 2gut h LYS 39 CO -0.42 0.46 -0.78 -0.44 -2.27 0.00 0.00 179.45 176.01 2gut h ASP 40 N 0.72 0.09 0.25 4.20 5.19 -1.45 -2.07 116.42 123.35 2gut h ASP 40 Ca 0.59 -0.06 -0.01 0.00 -0.62 0.00 0.00 57.03 56.92 2gut h ASP 40 Cb 0.97 -0.03 0.00 0.00 0.18 0.00 0.00 39.33 40.46 2gut h ASP 40 CO -0.40 0.83 -0.12 0.24 -3.12 0.00 0.00 179.24 176.67 2gut h MET 41 N 0.04 -0.33 -0.60 3.56 2.86 0.25 -2.18 114.93 118.53 2gut h MET 41 Ca -0.02 0.02 0.00 0.00 -2.06 0.00 0.00 59.70 57.65 2gut h MET 41 Cb 1.37 0.07 -0.03 0.00 0.06 0.00 0.00 31.60 33.08 2gut h MET 41 CO 0.11 0.01 0.39 0.93 1.06 0.00 0.00 176.91 179.40 2gut h GLU 42 N -0.94 0.79 -0.40 1.72 5.08 -0.64 -2.01 114.58 118.19 2gut h GLU 42 Ca -0.03 -0.06 0.02 0.00 -1.00 0.00 0.00 59.36 58.29 2gut h GLU 42 Cb 0.49 -0.18 -0.03 0.00 0.50 0.00 0.00 28.75 29.54 2gut h GLU 42 CO 0.06 0.54 0.22 0.77 -1.00 0.00 0.00 179.01 179.59 2gut h SER 43 N 0.81 0.34 -0.70 1.42 0.02 -1.47 -0.76 113.55 113.20 2gut h SER 43 Ca 0.22 0.01 0.02 0.00 -0.84 0.00 0.00 61.79 61.20 2gut h SER 43 Cb -0.07 -0.06 -0.04 0.00 0.14 0.00 0.00 62.40 62.37 2gut h SER 43 CO -0.05 0.24 0.45 -0.74 -1.14 0.00 0.00 176.83 175.60 2gut h HIS 44 N 0.44 0.85 -0.61 3.45 -0.00 -1.08 -1.37 115.15 116.82 2gut h HIS 44 Ca 0.16 0.02 -0.06 0.00 -0.00 0.00 0.00 60.37 60.49 2gut h HIS 44 Cb 0.04 -0.28 -0.03 0.00 -0.00 0.00 0.00 27.41 27.14 2gut h HIS 44 CO -0.08 0.50 0.14 0.28 -0.00 0.00 0.00 177.93 178.77 2gut h VAL 45 N 0.89 1.24 0.00 5.26 2.07 -0.89 0.16 116.25 124.99 2gut h VAL 45 Ca 0.27 -0.90 -0.07 0.00 0.82 0.00 0.00 66.70 66.83 2gut h VAL 45 Cb -0.02 0.62 -0.01 0.00 -1.52 0.00 0.00 31.29 30.36 2gut h VAL 45 CO -0.09 0.34 -0.33 0.15 0.02 0.00 0.00 177.57 177.66 2gut h PHE 46 N 0.92 0.00 0.00 1.57 3.04 -0.53 0.33 116.94 122.26 2gut h PHE 46 Ca 0.20 0.00 0.00 0.00 3.98 0.00 0.00 57.97 62.15 2gut h PHE 46 Cb 0.34 0.00 0.00 0.00 2.56 0.00 0.00 35.95 38.85 2gut h PHE 46 CO 0.02 0.33 -0.78 -0.07 -2.02 0.00 0.00 178.31 175.79 2gut h LEU 47 N 0.00 0.00 0.00 0.59 3.38 -0.72 -3.32 115.31 115.24 2gut h LEU 47 Ca -0.00 -0.12 0.00 0.00 0.09 0.00 0.00 57.88 57.85 2gut h LEU 47 Cb 0.67 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.42 2gut h LEU 47 CO 0.04 0.06 -1.45 2.29 0.09 0.00 0.00 178.44 179.47 2gut n LYS 48 N -2.41 0.39 -2.14 1.13 -0.00 -0.01 -4.97 118.16 110.15 2gut n LYS 48 Ca 0.02 -0.09 -0.32 0.00 -0.00 0.00 0.00 58.31 57.92 2gut n LYS 48 Cb 0.49 -1.49 -0.01 0.00 -0.00 0.00 0.00 35.03 34.02 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 -3.21 3.08 -0.11 0.58 0.00 0.11 -5.00 121.76 117.21 2gut s ALA 49 Ca 0.00 0.06 0.13 0.00 0.00 0.00 0.00 51.96 52.15 2gut s ALA 49 Cb 0.15 -3.10 -0.19 0.00 0.00 0.00 0.00 23.12 19.98 2gut s ALA 49 CO 0.87 -0.46 0.11 1.63 0.00 0.00 0.00 175.76 177.91 2gut n LYS 50 N -2.14 1.43 -4.01 0.00 4.01 -1.26 -4.97 118.16 111.22 2gut n LYS 50 Ca 0.06 -0.04 -0.09 0.00 -0.51 0.00 0.00 58.31 57.73 2gut n LYS 50 Cb 0.54 -1.36 -0.06 0.00 -0.51 0.00 0.00 35.03 33.64 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 -2.50 0.00 0.52 -0.18 -4.23 -1.26 -5.01 115.64 102.99 2gut s THR 51 Ca -0.07 -1.45 0.29 0.00 -1.18 0.00 0.00 61.69 59.28 2gut s THR 51 Cb 0.05 -2.21 0.46 0.00 1.34 0.00 0.00 72.50 72.14 2gut s THR 51 CO 0.59 -0.01 1.90 0.08 -0.54 0.00 0.00 174.62 176.63 2gut h ARG 52 N 2.29 0.06 -0.09 3.99 0.11 -1.97 -0.17 114.38 118.60 2gut h ARG 52 Ca -0.27 -0.00 -0.03 0.00 0.10 0.00 0.00 59.98 59.78 2gut h ARG 52 Cb 1.25 -0.01 -0.00 0.00 1.11 0.00 0.00 29.97 32.31 2gut h ARG 52 CO 0.37 0.04 -0.05 0.22 0.10 0.00 0.00 179.97 180.65 2gut h ASP 53 N 0.06 0.21 -0.17 0.08 3.58 -1.97 -0.81 116.42 117.40 2gut h ASP 53 Ca 0.41 -0.43 0.05 0.00 0.42 0.00 0.00 57.03 57.48 2gut h ASP 53 Cb 1.55 -0.06 -0.05 0.00 1.72 0.00 0.00 39.33 42.49 2gut h ASP 53 CO -0.03 0.60 -0.14 -0.08 -2.88 0.00 0.00 179.24 176.70 2gut h GLU 54 N -0.17 -0.15 0.81 0.28 4.81 -1.43 0.26 114.58 118.99 2gut h GLU 54 Ca 0.02 0.01 -0.04 0.00 -0.13 0.00 0.00 59.36 59.22 2gut h GLU 54 Cb 0.52 0.03 0.01 0.00 0.63 0.00 0.00 28.75 29.94 2gut h GLU 54 CO 0.02 -0.10 -0.39 -0.92 -0.73 0.00 0.00 179.01 176.89 2gut h TYR 55 N -0.15 -1.00 -0.98 0.92 3.20 -1.50 -0.52 116.97 116.93 2gut h TYR 55 Ca 0.11 -0.02 0.28 0.00 3.14 0.00 0.00 58.73 62.23 2gut h TYR 55 Cb 0.31 0.33 -0.05 0.00 1.54 0.00 0.00 36.73 38.87 2gut h TYR 55 CO -0.28 -0.62 0.70 -0.07 -1.64 0.00 0.00 178.16 176.24 2gut h LEU 56 N -1.28 0.07 0.20 2.82 3.38 -1.06 0.31 115.31 119.75 2gut h LEU 56 Ca -0.11 0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.86 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 0.02 -0.10 -1.28 0.09 0.00 0.00 178.44 177.35 2gut h SER 57 N 0.07 -0.23 -0.81 -0.43 0.87 -0.26 -2.39 113.55 110.36 2gut h SER 57 Ca 0.48 -0.21 0.04 0.00 -1.23 0.00 0.00 61.79 60.87 2gut h SER 57 Cb 1.79 0.06 -0.05 0.00 -0.44 0.00 0.00 62.40 63.76 2gut h SER 57 CO -0.04 0.30 0.53 -0.07 -0.53 0.00 0.00 176.83 177.02 2gut h LEU 58 N -0.98 0.85 0.62 2.23 3.38 -0.14 -1.37 115.31 119.89 2gut h LEU 58 Ca -0.03 -0.01 -0.03 0.00 0.09 0.00 0.00 57.88 57.91 2gut h LEU 58 Cb 0.43 -0.19 0.01 0.00 0.09 0.00 0.00 40.66 41.00 2gut h LEU 58 CO 0.05 0.57 -0.30 0.58 0.09 0.00 0.00 178.44 179.43 2gut h VAL 59 N 0.98 0.30 -0.16 1.22 2.07 -0.51 -1.83 116.25 118.32 2gut h VAL 59 Ca 0.33 -0.23 0.05 0.00 0.82 0.00 0.00 66.70 67.67 2gut h VAL 59 Cb 0.09 0.38 -0.06 0.00 -1.52 0.00 0.00 31.29 30.18 2gut h VAL 59 CO -0.10 0.03 -0.21 0.00 0.02 0.00 0.00 177.57 177.30 2gut h ALA 60 N -0.74 -0.14 -0.55 1.67 0.00 -1.22 -0.85 119.26 117.44 2gut h ALA 60 Ca -0.09 0.05 0.11 0.00 0.00 0.00 0.00 54.91 54.98 2gut h ALA 60 Cb 0.68 0.42 -0.09 0.00 0.00 0.00 0.00 17.79 18.81 2gut h ALA 60 CO 0.14 -0.66 0.05 -0.09 0.00 0.00 0.00 179.25 178.69 2gut h ARG 61 N -0.25 0.17 -0.20 0.00 2.43 -1.27 0.24 114.38 115.49 2gut h ARG 61 Ca 0.11 -0.01 0.02 0.00 -0.81 0.00 0.00 59.98 59.29 2gut h ARG 61 Cb 0.42 -0.04 -0.02 0.00 -0.42 0.00 0.00 29.97 29.91 2gut h ARG 61 CO -0.31 0.11 0.08 1.25 -1.51 0.00 0.00 179.97 179.60 2gut h LEU 62 N 0.17 0.10 0.53 3.80 6.46 -0.63 -0.76 115.31 124.99 2gut h LEU 62 Ca 0.29 0.02 -0.03 0.00 -0.12 0.00 0.00 57.88 58.04 2gut h LEU 62 Cb 0.43 0.00 0.01 0.00 -0.73 0.00 0.00 40.66 40.37 2gut h LEU 62 CO -0.42 0.09 -0.25 0.40 -0.62 0.00 0.00 178.44 177.63 2gut h ILE 63 N 0.18 0.47 -0.97 4.05 2.04 -0.21 -2.01 117.51 121.05 2gut h ILE 63 Ca 0.08 -0.09 0.19 0.00 1.00 0.00 0.00 64.86 66.04 2gut h ILE 63 Cb 0.04 0.51 -0.11 0.00 -0.74 0.00 0.00 36.82 36.53 2gut h ILE 63 CO -0.08 0.02 0.57 0.40 0.00 0.00 0.00 178.15 179.06 2gut h ILE 64 N -0.77 0.68 -0.60 -0.67 2.04 -0.48 0.14 117.51 117.86 2gut h ILE 64 Ca -0.07 -0.24 -0.05 0.00 1.00 0.00 0.00 64.86 65.49 2gut h ILE 64 Cb 0.57 -0.09 -0.03 0.00 -0.74 0.00 0.00 36.82 36.53 2gut h ILE 64 CO 0.12 0.13 0.15 -0.74 0.00 0.00 0.00 178.15 177.81 2gut h HIS 65 N 0.71 0.95 -0.73 1.37 2.76 -0.89 -2.35 115.15 116.97 2gut h HIS 65 Ca 0.57 -0.09 -0.06 0.00 -2.20 0.00 0.00 60.37 58.59 2gut h HIS 65 Cb 0.89 -0.28 -0.03 0.00 1.55 0.00 0.00 27.41 29.54 2gut h HIS 65 CO -0.03 0.79 0.24 0.74 -1.30 0.00 0.00 177.93 178.37 2gut h PHE 66 N 0.89 1.17 -0.36 5.26 0.04 -0.01 -1.84 116.94 122.09 2gut h PHE 66 Ca 0.19 -0.11 -0.03 0.00 2.80 0.00 0.00 57.97 60.82 2gut h PHE 66 Cb 0.31 -0.34 -0.02 0.00 2.20 0.00 0.00 35.95 38.10 2gut h PHE 66 CO 0.02 0.92 0.10 0.00 -0.60 0.00 0.00 178.31 178.75 2gut h ARG 67 N 1.08 0.57 -0.26 1.51 3.08 -1.05 -2.48 114.38 116.83 2gut h ARG 67 Ca 0.24 -0.13 0.00 0.00 0.07 0.00 0.00 59.98 60.16 2gut h ARG 67 Cb 0.29 -0.08 -0.01 0.00 0.08 0.00 0.00 29.97 30.25 2gut h ARG 67 CO -0.01 0.60 0.16 -0.44 -1.07 0.00 0.00 179.97 179.22 2gut h ASP 68 N 0.43 0.30 -0.22 7.04 5.19 -1.26 -2.06 116.42 125.84 2gut h ASP 68 Ca 0.12 -0.03 0.05 0.00 -0.62 0.00 0.00 57.03 56.55 2gut h ASP 68 Cb 0.28 -0.08 -0.05 0.00 0.18 0.00 0.00 39.33 39.66 2gut h ASP 68 CO -0.00 0.24 -0.12 0.40 -3.12 0.00 0.00 179.24 176.64 2gut h ILE 69 N 0.34 0.63 0.13 0.35 2.04 -1.24 -0.20 117.51 119.55 2gut h ILE 69 Ca 0.09 0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.97 2gut h ILE 69 Cb -0.01 0.63 -0.03 0.00 -0.74 0.00 0.00 36.82 36.66 2gut h ILE 69 CO -0.02 0.00 -0.26 -0.74 0.00 0.00 0.00 178.15 177.13 2gut h HIS 70 N -0.10 -0.70 0.12 1.37 2.76 -1.27 -3.19 115.15 114.15 2gut h HIS 70 Ca 0.12 0.01 -0.00 0.00 -2.20 0.00 0.00 60.37 58.31 2gut h HIS 70 Cb 0.29 0.29 -0.01 0.00 1.55 0.00 0.00 27.41 29.53 2gut h HIS 70 CO -0.29 -0.36 -0.17 -0.91 -1.30 0.00 0.00 177.93 174.90 2gut h ASN 71 N -0.47 -0.47 0.00 3.26 4.21 -1.03 -3.46 115.58 117.61 2gut h ASN 71 Ca 0.03 0.04 0.00 0.00 1.21 0.00 0.00 56.30 57.58 2gut h ASN 71 Cb 0.50 0.16 0.00 0.00 -1.12 0.00 0.00 38.32 37.86 2gut h ASN 71 CO -0.14 -0.21 0.00 0.29 -1.29 0.00 0.00 177.43 176.08 2gut n LYS 72 N -3.35 0.00 -1.39 0.81 5.02 -0.12 -5.08 118.16 114.05 2gut n LYS 72 Ca -0.04 0.00 0.18 0.00 -2.02 0.00 0.00 58.31 56.43 2gut n LYS 72 Cb 0.14 0.00 -0.06 0.00 -0.02 0.00 0.00 35.03 35.09 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 -1.66 -2.99 -0.12 1.97 4.81 -1.16 -3.92 118.16 115.09 2gut n LYS 73 Ca 0.00 2.22 0.26 0.00 -0.87 0.00 0.00 58.31 59.91 2gut n LYS 73 Cb 0.00 -3.57 0.71 0.00 0.02 0.00 0.00 35.03 32.19 2gut n LYS 73 CO 0.00 0.00 0.00 1.03 1.17 0.00 0.00 177.40 179.60 2gut h SER 74 N -1.33 0.00 -3.44 3.14 0.87 -1.97 -3.41 113.55 107.41 2gut h SER 74 Ca -0.08 0.00 -0.41 0.00 -1.23 0.00 0.00 61.79 60.08 2gut h SER 74 Cb 1.30 0.00 0.20 0.00 -0.44 0.00 0.00 62.40 63.46 2gut h SER 74 CO 0.04 0.00 0.11 -1.58 -0.53 0.00 0.00 176.83 174.88 2gut s GLN 75 N -4.98 -1.47 -0.03 2.24 0.74 -1.25 -5.03 119.66 109.87 2gut s GLN 75 Ca -0.05 -0.10 -0.00 0.00 0.05 0.00 0.00 55.36 55.26 2gut s GLN 75 Cb 0.21 -1.57 -0.02 0.00 1.10 0.00 0.00 33.01 32.73 2gut s GLN 75 CO 0.76 -3.87 -0.03 0.00 -0.55 0.00 0.00 175.29 171.60 2gut n ALA 76 N -4.87 2.15 -1.59 1.58 0.00 -1.26 -4.95 120.51 111.57 2gut n ALA 76 Ca 0.14 -0.12 -0.37 0.00 0.00 0.00 0.00 53.44 53.09 2gut n ALA 76 Cb 0.60 0.44 0.06 0.00 0.00 0.00 0.00 19.45 20.55 2gut n ALA 76 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 2gut n SER 77 N -2.71 0.92 -0.19 0.00 2.88 -1.26 -5.04 113.62 108.22 2gut n SER 77 Ca -0.05 0.78 0.02 0.00 -1.33 0.00 0.00 58.87 58.29 2gut n SER 77 Cb 0.55 -1.42 0.02 0.00 -0.75 0.00 0.00 64.21 62.61 2gut n SER 77 CO 0.00 0.00 0.00 1.33 -1.23 0.00 0.00 175.04 175.14