#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 -2.33 -4.32 4.61 0.00 -1.26 -5.04 120.51 112.17 2gut n ALA 3 Ca 0.00 0.12 -0.21 0.00 0.00 0.00 0.00 53.44 53.35 2gut n ALA 3 Cb 0.00 -5.34 -0.05 0.00 0.00 0.00 0.00 19.45 14.06 2gut n ALA 3 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 177.50 177.38 2gut n MET 4 N -3.13 0.84 0.00 0.00 0.00 -1.26 -5.09 117.12 108.47 2gut n MET 4 Ca -0.07 -2.54 0.00 0.00 0.00 0.00 0.00 57.70 55.09 2gut n MET 4 Cb 0.61 1.11 0.00 0.00 0.00 0.00 0.00 33.22 34.95 2gut n MET 4 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 2gut n GLY 5 N 0.30 -0.33 2.63 -5.12 0.00 -1.26 -5.11 105.19 96.30 2gut n GLY 5 Ca -0.08 0.02 -0.03 0.00 0.00 0.00 0.00 46.02 45.94 2gut n GLY 5 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 2gut n GLN 6 N 0.00 -3.96 -3.58 1.61 7.27 -1.26 -5.08 117.38 112.38 2gut n GLN 6 Ca 0.00 3.07 -0.07 0.00 0.07 0.00 0.00 57.00 60.07 2gut n GLN 6 Cb 0.00 -5.17 -0.03 0.00 2.41 0.00 0.00 30.24 27.45 2gut n GLN 6 CO 0.00 0.00 0.00 -1.21 0.07 0.00 0.00 177.06 175.92 2gut s GLU 7 N -1.17 0.48 -0.09 3.69 0.41 -1.26 -5.06 118.70 115.70 2gut s GLU 7 Ca -0.14 -0.05 -0.09 0.00 -0.41 0.00 0.00 54.97 54.28 2gut s GLU 7 Cb 0.01 0.22 -0.28 0.00 -1.78 0.00 0.00 34.13 32.30 2gut s GLU 7 CO 0.78 -0.18 0.51 1.15 -0.49 0.00 0.00 175.26 177.03 2gut h THR 8 N 2.19 0.79 -0.33 3.63 2.02 -2.05 -3.41 112.91 115.76 2gut h THR 8 Ca -0.15 -2.42 -0.58 0.00 0.77 0.00 0.00 66.41 64.03 2gut h THR 8 Cb 1.18 2.64 -0.02 0.00 -1.74 0.00 0.00 68.15 70.21 2gut h THR 8 CO 0.27 0.87 2.10 0.47 0.37 0.00 0.00 175.52 179.60 2gut n ASP 9 N -3.57 3.49 0.00 4.18 8.00 -1.26 -4.65 116.55 122.75 2gut n ASP 9 Ca -0.28 -2.77 0.15 0.00 0.71 0.00 0.00 54.79 52.60 2gut n ASP 9 Cb 1.05 -1.54 0.83 0.00 -0.02 0.00 0.00 41.12 41.44 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 9.39 0.00 0.46 1.24 4.27 -1.26 -3.07 117.44 128.47 2gut n TRP 10 Ca 0.49 0.00 0.06 0.00 -3.89 0.00 0.00 57.50 54.16 2gut n TRP 10 Cb 0.43 -0.13 0.20 0.00 -1.36 0.00 0.00 31.31 30.45 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 2.32 -3.04 -2.67 1.74 -1.26 -4.49 116.66 108.13 2gut n ARG 11 Ca 0.19 -1.58 -0.37 0.00 -0.77 0.00 0.00 57.85 55.32 2gut n ARG 11 Cb 0.16 -1.50 -0.06 0.00 -1.02 0.00 0.00 32.46 30.04 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 -0.84 7.14 0.14 0.55 0.15 -1.17 -4.98 113.70 114.68 2gut s SER 12 Ca 0.29 1.50 -0.19 0.00 0.70 0.00 0.00 55.95 58.25 2gut s SER 12 Cb 0.17 -2.45 0.00 0.00 -1.71 0.00 0.00 66.02 62.03 2gut s SER 12 CO 0.16 0.05 1.72 0.74 1.20 0.00 0.00 173.24 177.11 2gut h THR 13 N 2.81 0.83 -0.93 6.45 2.02 -1.93 -1.59 112.91 120.58 2gut h THR 13 Ca -0.48 -0.03 0.16 0.00 0.77 0.00 0.00 66.41 66.84 2gut h THR 13 Cb 1.19 0.73 -0.08 0.00 -1.74 0.00 0.00 68.15 68.26 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 1.21 1.86 0.09 6.16 0.00 -1.98 0.51 119.26 127.12 2gut h ALA 14 Ca 0.12 0.03 -0.00 0.00 0.00 0.00 0.00 54.91 55.05 2gut h ALA 14 Cb 0.15 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.84 2gut h ALA 14 CO -0.20 -0.14 -0.04 0.35 0.00 0.00 0.00 179.25 179.23 2gut h PHE 15 N 0.67 -0.12 -0.97 0.00 3.04 -1.64 -1.99 116.94 115.93 2gut h PHE 15 Ca 0.48 -0.00 0.13 0.00 3.98 0.00 0.00 57.97 62.56 2gut h PHE 15 Cb 0.83 0.04 -0.08 0.00 2.56 0.00 0.00 35.95 39.30 2gut h PHE 15 CO -0.00 -0.07 0.62 -0.09 -2.02 0.00 0.00 178.31 176.74 2gut h ARG 16 N -0.16 0.88 0.41 1.11 2.43 -1.27 -2.09 114.38 115.70 2gut h ARG 16 Ca -0.01 -0.05 -0.01 0.00 -0.81 0.00 0.00 59.98 59.09 2gut h ARG 16 Cb 0.10 -0.20 -0.02 0.00 -0.42 0.00 0.00 29.97 29.43 2gut h ARG 16 CO 0.02 0.58 -0.42 0.37 -1.51 0.00 0.00 179.97 179.01 2gut h GLN 17 N 0.91 -0.80 -0.50 0.20 -0.00 -0.01 0.32 115.11 115.22 2gut h GLN 17 Ca 0.49 0.05 0.10 0.00 -0.00 0.00 0.00 58.65 59.29 2gut h GLN 17 Cb 0.56 0.18 -0.09 0.00 0.00 0.00 0.00 27.48 28.14 2gut h GLN 17 CO -0.25 -0.53 -0.04 0.87 0.00 0.00 0.00 178.83 178.87 2gut h LYS 18 N -0.83 0.07 -0.83 1.69 1.57 -1.01 -0.52 116.57 116.71 2gut h LYS 18 Ca -0.05 -0.00 0.03 0.00 -1.87 0.00 0.00 60.65 58.76 2gut h LYS 18 Cb 0.72 -0.02 -0.05 0.00 0.08 0.00 0.00 32.23 32.97 2gut h LYS 18 CO -0.06 0.05 0.53 -0.07 -0.57 0.00 0.00 179.45 179.34 2gut h LEU 19 N 0.08 0.88 -0.48 2.94 -0.00 -1.14 -2.35 115.31 115.23 2gut h LEU 19 Ca 0.25 -0.01 0.03 0.00 -0.00 0.00 0.00 57.88 58.16 2gut h LEU 19 Cb 0.39 -0.20 -0.04 0.00 -0.00 0.00 0.00 40.66 40.81 2gut h LEU 19 CO -0.45 0.61 0.26 0.58 -0.00 0.00 0.00 178.44 179.43 2gut h VAL 20 N 1.04 0.99 -0.83 1.22 2.07 0.12 -2.21 116.25 118.65 2gut h VAL 20 Ca 0.33 -0.18 0.02 0.00 0.82 0.00 0.00 66.70 67.70 2gut h VAL 20 Cb 0.01 0.44 -0.05 0.00 -1.52 0.00 0.00 31.29 30.17 2gut h VAL 20 CO -0.11 0.09 0.54 0.28 0.02 0.00 0.00 177.57 178.39 2gut h SER 21 N 0.51 0.91 0.19 0.57 0.02 -0.81 -1.54 113.55 113.40 2gut h SER 21 Ca 0.20 -0.01 0.00 0.00 -0.84 0.00 0.00 61.79 61.15 2gut h SER 21 Cb 0.08 -0.21 -0.02 0.00 0.14 0.00 0.00 62.40 62.40 2gut h SER 21 CO -0.13 0.64 -0.19 1.56 -1.14 0.00 0.00 176.83 177.57 2gut h GLN 22 N 1.07 -0.39 -0.64 3.45 1.08 -0.95 0.82 115.11 119.56 2gut h GLN 22 Ca 0.32 0.03 0.04 0.00 -1.45 0.00 0.00 58.65 57.59 2gut h GLN 22 Cb -0.04 0.09 -0.04 0.00 -0.05 0.00 0.00 27.48 27.44 2gut h GLN 22 CO -0.10 -0.26 0.42 0.82 -0.95 0.00 0.00 178.83 178.77 2gut h ILE 23 N -0.40 1.08 -0.07 2.54 2.04 -1.17 -0.68 117.51 120.84 2gut h ILE 23 Ca 0.00 -0.26 -0.13 0.00 1.00 0.00 0.00 64.86 65.48 2gut h ILE 23 Cb 0.38 0.27 -0.01 0.00 -0.74 0.00 0.00 36.82 36.71 2gut h ILE 23 CO -0.05 0.14 -0.54 -0.08 0.00 0.00 0.00 178.15 177.62 2gut h GLU 24 N 0.75 0.19 0.02 2.37 4.22 -0.72 -2.31 114.58 119.11 2gut h GLU 24 Ca 0.26 -0.12 -0.00 0.00 0.08 0.00 0.00 59.36 59.58 2gut h GLU 24 Cb 0.09 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.36 2gut h GLU 24 CO -0.07 0.68 -0.01 0.22 -2.18 0.00 0.00 179.01 177.65 2gut h ASP 25 N 0.15 -0.03 -0.68 1.04 3.58 0.36 -2.26 116.42 118.58 2gut h ASP 25 Ca 0.00 -0.59 0.04 0.00 0.42 0.00 0.00 57.03 56.90 2gut h ASP 25 Cb 1.00 0.01 -0.05 0.00 1.72 0.00 0.00 39.33 42.01 2gut h ASP 25 CO 0.08 0.59 0.41 0.00 -2.88 0.00 0.00 179.24 177.44 2gut h ALA 26 N 0.27 0.90 -0.39 -0.78 0.00 -1.21 -2.43 119.26 115.61 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 0.62 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.20 2gut h ALA 26 CO 0.01 0.15 0.17 0.52 0.00 0.00 0.00 179.25 180.09 2gut h MET 27 N 0.79 0.58 -0.20 0.00 2.86 -1.48 0.29 114.93 117.77 2gut h MET 27 Ca 0.28 -0.10 0.06 0.00 -2.06 0.00 0.00 59.70 57.88 2gut h MET 27 Cb 0.08 -0.10 -0.07 0.00 0.06 0.00 0.00 31.60 31.57 2gut h MET 27 CO -0.13 0.54 -0.27 -0.09 1.06 0.00 0.00 176.91 178.02 2gut h ARG 28 N 0.49 -0.29 0.00 1.72 2.43 -0.95 -0.04 114.38 117.74 2gut h ARG 28 Ca 0.13 0.02 -0.06 0.00 -0.81 0.00 0.00 59.98 59.27 2gut h ARG 28 Cb 0.16 0.07 -0.01 0.00 -0.42 0.00 0.00 29.97 29.77 2gut h ARG 28 CO -0.01 -0.19 -0.26 0.87 -1.51 0.00 0.00 179.97 178.86 2gut h LYS 29 N -0.30 0.00 0.00 0.20 1.57 -1.37 -2.93 116.57 113.74 2gut h LYS 29 Ca 0.12 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.87 2gut h LYS 29 Cb 0.48 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.79 2gut h LYS 29 CO -0.37 0.26 -0.13 0.00 -0.57 0.00 0.00 179.45 178.64 2gut h ALA 30 N 1.74 1.04 -5.76 3.86 0.00 0.11 -3.47 119.26 116.77 2gut h ALA 30 Ca -0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 54.91 54.64 2gut h ALA 30 Cb 0.91 -0.02 0.01 0.00 0.00 0.00 0.00 17.79 18.69 2gut h ALA 30 CO 0.03 0.17 -0.75 0.41 0.00 0.00 0.00 179.25 179.11 2gut n GLY 31 N 0.03 -0.78 2.99 0.00 0.00 -0.18 -4.48 105.19 102.77 2gut n GLY 31 Ca 0.00 1.21 -0.24 0.00 0.00 0.00 0.00 46.02 46.99 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 -0.32 0.00 -3.56 1.61 0.24 -1.26 -5.02 118.33 110.01 2gut n VAL 32 Ca 0.04 -2.09 -0.05 0.00 -2.04 0.00 0.00 64.34 60.20 2gut n VAL 32 Cb 0.55 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 -1.38 -0.54 -2.74 2.33 0.00 -1.26 -5.05 120.51 111.88 2gut n ALA 33 Ca -0.15 -0.68 -0.04 0.00 0.00 0.00 0.00 53.44 52.57 2gut n ALA 33 Cb 0.54 0.54 0.00 0.00 0.00 0.00 0.00 19.45 20.54 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 -0.26 -2.80 -3.64 0.00 -0.00 -1.26 -5.06 115.22 102.20 2gut n HIS 34 Ca -0.02 1.10 -0.02 0.00 -0.00 0.00 0.00 57.72 58.78 2gut n HIS 34 Cb 0.28 -3.74 -0.03 0.00 -0.00 0.00 0.00 29.99 26.51 2gut n HIS 34 CO 0.00 0.00 0.00 -1.54 -0.00 0.00 0.00 176.34 174.80 2gut s SER 35 N -2.60 -0.02 0.00 0.26 1.04 -1.26 -5.09 113.70 106.03 2gut s SER 35 Ca 0.11 0.01 -0.01 0.00 0.48 0.00 0.00 55.95 56.55 2gut s SER 35 Cb -0.03 0.02 -0.01 0.00 0.10 0.00 0.00 66.02 66.10 2gut s SER 35 CO 0.65 -0.03 0.73 0.50 0.98 0.00 0.00 173.24 176.07 2gut h LYS 36 N 2.01 -0.03 0.00 4.02 3.11 -1.99 -3.49 116.57 120.20 2gut h LYS 36 Ca -0.05 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 57.80 2gut h LYS 36 Cb 1.15 0.01 0.00 0.00 -1.00 0.00 0.00 32.23 32.39 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 -4.99 113.62 112.24 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 -0.64 -0.98 -3.46 0.87 -1.96 0.28 113.55 107.67 2gut h SER 38 Ca 0.00 0.14 0.18 0.00 -1.23 0.00 0.00 61.79 60.87 2gut h SER 38 Cb 0.00 0.33 -0.10 0.00 -0.44 0.00 0.00 62.40 62.19 2gut h SER 38 CO 0.00 -0.23 0.58 0.50 -0.53 0.00 0.00 176.83 177.15 2gut h LYS 39 N -0.15 0.74 -0.02 2.24 1.63 -1.96 0.23 116.57 119.27 2gut h LYS 39 Ca 0.16 -0.04 -0.18 0.00 -0.85 0.00 0.00 60.65 59.74 2gut h LYS 39 Cb 0.41 -0.17 -0.01 0.00 -0.60 0.00 0.00 32.23 31.86 2gut h LYS 39 CO -0.41 0.49 -0.77 -0.44 -3.45 0.00 0.00 179.45 174.86 2gut h ASP 40 N 0.76 0.26 0.13 4.20 5.19 -1.48 -2.07 116.42 123.42 2gut h ASP 40 Ca 0.55 -0.19 -0.01 0.00 -0.62 0.00 0.00 57.03 56.77 2gut h ASP 40 Cb 0.82 -0.08 0.00 0.00 0.18 0.00 0.00 39.33 40.25 2gut h ASP 40 CO -0.37 0.94 -0.06 0.24 -3.12 0.00 0.00 179.24 176.86 2gut h MET 41 N 0.14 -0.17 -0.73 3.56 2.86 0.20 -2.27 114.93 118.51 2gut h MET 41 Ca -0.03 0.01 -0.05 0.00 -2.06 0.00 0.00 59.70 57.58 2gut h MET 41 Cb 1.35 0.04 -0.03 0.00 0.06 0.00 0.00 31.60 33.02 2gut h MET 41 CO 0.12 0.22 0.28 0.93 1.06 0.00 0.00 176.91 179.52 2gut h GLU 42 N -0.60 1.11 -0.52 1.72 5.08 -0.76 -2.30 114.58 118.29 2gut h GLU 42 Ca -0.02 -0.21 0.03 0.00 -1.00 0.00 0.00 59.36 58.16 2gut h GLU 42 Cb 0.46 -0.18 -0.04 0.00 0.50 0.00 0.00 28.75 29.50 2gut h GLU 42 CO 0.03 0.91 0.31 1.03 -1.00 0.00 0.00 179.01 180.29 2gut h SER 43 N 1.06 0.49 -0.50 1.42 0.87 -1.39 -1.97 113.55 113.52 2gut h SER 43 Ca 0.24 0.01 -0.02 0.00 -1.23 0.00 0.00 61.79 60.79 2gut h SER 43 Cb 0.23 -0.09 -0.02 0.00 -0.44 0.00 0.00 62.40 62.07 2gut h SER 43 CO -0.02 0.34 0.23 -0.74 -0.53 0.00 0.00 176.83 176.12 2gut h HIS 44 N 0.60 0.73 -0.76 2.24 -0.00 -1.18 -2.46 115.15 114.32 2gut h HIS 44 Ca 0.21 -0.04 0.07 0.00 -0.00 0.00 0.00 60.37 60.62 2gut h HIS 44 Cb 0.04 -0.22 -0.06 0.00 -0.00 0.00 0.00 27.41 27.17 2gut h HIS 44 CO -0.07 0.58 0.44 0.28 -0.00 0.00 0.00 177.93 179.15 2gut h VAL 45 N 0.66 0.95 0.93 5.26 2.07 -0.98 0.11 116.25 125.26 2gut h VAL 45 Ca 0.17 -0.26 -0.05 0.00 0.82 0.00 0.00 66.70 67.38 2gut h VAL 45 Cb 0.13 0.11 0.01 0.00 -1.52 0.00 0.00 31.29 30.03 2gut h VAL 45 CO -0.02 0.14 -0.45 0.15 0.02 0.00 0.00 177.57 177.41 2gut h PHE 46 N 0.77 -1.16 -0.02 1.57 3.04 -1.10 0.28 116.94 120.32 2gut h PHE 46 Ca 0.35 -0.03 0.01 0.00 3.98 0.00 0.00 57.97 62.28 2gut h PHE 46 Cb 0.25 0.38 -0.00 0.00 2.56 0.00 0.00 35.95 39.15 2gut h PHE 46 CO -0.07 -0.72 0.07 -0.07 -2.02 0.00 0.00 178.31 175.50 2gut h LEU 47 N -1.33 0.00 0.00 0.59 3.38 -1.27 0.11 115.31 116.79 2gut h LEU 47 Ca -0.13 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 57.78 2gut h LEU 47 Cb 0.96 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.70 2gut h LEU 47 CO 0.21 0.00 -0.96 0.50 0.09 0.00 0.00 178.44 178.28 2gut h LYS 48 N 0.00 0.00 -6.78 1.13 3.64 -0.34 -3.46 116.57 110.75 2gut h LYS 48 Ca 0.01 0.00 -0.49 0.00 -1.27 0.00 0.00 60.65 58.90 2gut h LYS 48 Cb 0.14 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 31.95 2gut h LYS 48 CO -0.00 0.15 0.12 0.00 -2.27 0.00 0.00 179.45 177.45 2gut s ALA 49 N -3.16 3.31 -0.11 5.00 0.00 0.95 -5.00 121.76 122.75 2gut s ALA 49 Ca 0.00 -0.00 0.20 0.00 0.00 0.00 0.00 51.96 52.16 2gut s ALA 49 Cb 0.08 -2.78 -0.29 0.00 0.00 0.00 0.00 23.12 20.13 2gut s ALA 49 CO 0.78 0.22 0.30 1.63 0.00 0.00 0.00 175.76 178.68 2gut n LYS 50 N -0.65 0.67 -4.04 0.00 5.02 -1.26 -4.93 118.16 112.97 2gut n LYS 50 Ca 0.03 -0.10 -0.10 0.00 -2.02 0.00 0.00 58.31 56.12 2gut n LYS 50 Cb 0.53 -1.53 -0.06 0.00 -0.02 0.00 0.00 35.03 33.95 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 -3.03 0.00 0.56 -0.18 -4.23 -1.26 -5.01 115.64 102.49 2gut s THR 51 Ca -0.09 -1.54 0.28 0.00 -1.18 0.00 0.00 61.69 59.16 2gut s THR 51 Cb 0.10 -2.25 0.40 0.00 1.34 0.00 0.00 72.50 72.09 2gut s THR 51 CO 0.87 -0.01 1.96 0.08 -0.54 0.00 0.00 174.62 176.97 2gut h ARG 52 N 2.35 0.00 0.12 3.99 0.11 -1.95 -1.48 114.38 117.52 2gut h ARG 52 Ca -0.29 0.00 -0.01 0.00 0.10 0.00 0.00 59.98 59.79 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 0.40 0.00 -0.06 0.22 0.10 0.00 0.00 179.97 180.63 2gut h ASP 53 N 0.00 -0.14 -0.54 0.08 1.82 -1.98 -1.43 116.42 114.23 2gut h ASP 53 Ca 0.25 -0.40 0.10 0.00 -0.39 0.00 0.00 57.03 56.59 2gut h ASP 53 Cb 1.12 0.04 -0.09 0.00 0.68 0.00 0.00 39.33 41.08 2gut h ASP 53 CO -0.00 0.38 0.04 -0.08 -1.61 0.00 0.00 179.24 177.97 2gut h GLU 54 N -0.72 0.16 0.69 0.28 4.81 -1.68 0.21 114.58 118.33 2gut h GLU 54 Ca -0.02 -0.01 -0.03 0.00 -0.13 0.00 0.00 59.36 59.17 2gut h GLU 54 Cb 0.53 -0.04 0.01 0.00 0.63 0.00 0.00 28.75 29.88 2gut h GLU 54 CO 0.03 0.11 -0.33 -0.92 -0.73 0.00 0.00 179.01 177.16 2gut h TYR 55 N 0.16 -0.86 -0.85 0.92 3.20 -1.51 -0.94 116.97 117.10 2gut h TYR 55 Ca 0.28 -0.02 0.25 0.00 3.14 0.00 0.00 58.73 62.38 2gut h TYR 55 Cb 0.42 0.28 -0.03 0.00 1.54 0.00 0.00 36.73 38.94 2gut h TYR 55 CO -0.30 -0.50 0.63 -0.07 -1.64 0.00 0.00 178.16 176.28 2gut h LEU 56 N -1.16 0.00 0.16 2.82 3.38 -0.98 0.27 115.31 119.81 2gut h LEU 56 Ca -0.09 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.87 2gut h LEU 56 Cb 0.74 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.49 2gut h LEU 56 CO 0.15 0.00 -0.08 -1.28 0.09 0.00 0.00 178.44 177.33 2gut h SER 57 N 0.00 -0.18 -0.78 -0.43 0.87 -0.37 -2.34 113.55 110.31 2gut h SER 57 Ca 0.40 -0.28 0.02 0.00 -1.23 0.00 0.00 61.79 60.70 2gut h SER 57 Cb 1.65 0.05 -0.04 0.00 -0.44 0.00 0.00 62.40 63.62 2gut h SER 57 CO -0.00 0.38 0.52 -0.07 -0.53 0.00 0.00 176.83 177.13 2gut h LEU 58 N -0.96 0.87 0.61 2.23 3.38 -0.24 -2.01 115.31 119.20 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 0.46 -0.21 0.01 0.00 0.09 0.00 0.00 40.66 41.00 2gut h LEU 58 CO 0.04 0.62 -0.29 0.58 0.09 0.00 0.00 178.44 179.47 2gut h VAL 59 N 1.02 0.29 -0.21 1.22 2.07 -0.59 -2.17 116.25 117.88 2gut h VAL 59 Ca 0.30 -0.27 0.05 0.00 0.82 0.00 0.00 66.70 67.60 2gut h VAL 59 Cb -0.05 0.37 -0.07 0.00 -1.52 0.00 0.00 31.29 30.01 2gut h VAL 59 CO -0.07 0.03 -0.36 0.00 0.02 0.00 0.00 177.57 177.18 2gut h ALA 60 N -0.78 -0.41 -0.76 1.67 0.00 -1.26 -0.62 119.26 117.10 2gut h ALA 60 Ca -0.08 0.03 0.15 0.00 0.00 0.00 0.00 54.91 55.01 2gut h ALA 60 Cb 0.68 0.71 -0.10 0.00 0.00 0.00 0.00 17.79 19.08 2gut h ALA 60 CO 0.14 -0.83 0.27 0.00 0.00 0.00 0.00 179.25 178.83 2gut h ARG 61 N -0.39 0.37 0.38 0.00 3.08 -1.41 0.20 114.38 116.62 2gut h ARG 61 Ca 0.11 -0.02 -0.02 0.00 0.07 0.00 0.00 59.98 60.12 2gut h ARG 61 Cb 0.57 -0.08 -0.00 0.00 0.08 0.00 0.00 29.97 30.54 2gut h ARG 61 CO -0.42 0.25 -0.21 1.25 -1.07 0.00 0.00 179.97 179.77 2gut h LEU 62 N 0.39 -0.51 -0.14 3.04 6.46 -0.54 0.22 115.31 124.24 2gut h LEU 62 Ca 0.43 0.02 0.02 0.00 -0.12 0.00 0.00 57.88 58.23 2gut h LEU 62 Cb 0.69 0.14 -0.02 0.00 -0.73 0.00 0.00 40.66 40.74 2gut h LEU 62 CO -0.45 -0.34 0.01 0.40 -0.62 0.00 0.00 178.44 177.44 2gut h ILE 63 N -0.55 0.92 -0.53 4.05 2.04 -0.31 -1.93 117.51 121.19 2gut h ILE 63 Ca -0.05 -0.02 0.06 0.00 1.00 0.00 0.00 64.86 65.86 2gut h ILE 63 Cb 0.44 0.85 -0.05 0.00 -0.74 0.00 0.00 36.82 37.32 2gut h ILE 63 CO 0.06 0.01 0.23 0.40 0.00 0.00 0.00 178.15 178.86 2gut h ILE 64 N 0.06 0.88 -0.48 -0.67 2.04 -0.52 -0.83 117.51 117.98 2gut h ILE 64 Ca 0.06 -0.15 0.03 0.00 1.00 0.00 0.00 64.86 65.80 2gut h ILE 64 Cb 0.07 0.40 -0.03 0.00 -0.74 0.00 0.00 36.82 36.52 2gut h ILE 64 CO -0.10 0.08 0.32 -0.74 0.00 0.00 0.00 178.15 177.71 2gut h HIS 65 N 0.44 0.54 -0.17 1.37 2.76 -0.59 -1.88 115.15 117.62 2gut h HIS 65 Ca 0.25 0.01 -0.06 0.00 -2.20 0.00 0.00 60.37 58.37 2gut h HIS 65 Cb 0.23 -0.18 -0.00 0.00 1.55 0.00 0.00 27.41 29.01 2gut h HIS 65 CO -0.13 0.32 -0.14 0.74 -1.30 0.00 0.00 177.93 177.42 2gut h PHE 66 N 0.56 0.46 -0.79 5.26 0.04 -0.40 -2.40 116.94 119.68 2gut h PHE 66 Ca 0.19 -0.13 0.02 0.00 2.80 0.00 0.00 57.97 60.85 2gut h PHE 66 Cb 0.08 -0.10 -0.04 0.00 2.20 0.00 0.00 35.95 38.08 2gut h PHE 66 CO -0.00 0.75 0.52 0.00 -0.60 0.00 0.00 178.31 178.98 2gut h ARG 67 N 0.05 1.00 0.00 1.51 3.08 -0.78 -2.40 114.38 116.85 2gut h ARG 67 Ca 0.03 -0.06 -0.00 0.00 0.07 0.00 0.00 59.98 60.02 2gut h ARG 67 Cb 0.65 -0.23 0.00 0.00 0.08 0.00 0.00 29.97 30.48 2gut h ARG 67 CO 0.04 0.66 -0.00 0.22 -1.07 0.00 0.00 179.97 179.82 2gut h ASP 68 N 1.03 -0.00 -0.65 7.04 1.82 -1.30 -2.41 116.42 121.95 2gut h ASP 68 Ca 0.30 -0.30 0.12 0.00 -0.39 0.00 0.00 57.03 56.76 2gut h ASP 68 Cb -0.06 0.00 -0.09 0.00 0.68 0.00 0.00 39.33 39.86 2gut h ASP 68 CO -0.07 0.30 0.18 0.40 -1.61 0.00 0.00 179.24 178.44 2gut h ILE 69 N -0.31 0.64 0.64 2.25 2.04 -1.11 -0.19 117.51 121.47 2gut h ILE 69 Ca -0.00 -0.11 -0.03 0.00 1.00 0.00 0.00 64.86 65.72 2gut h ILE 69 Cb 0.30 0.30 0.01 0.00 -0.74 0.00 0.00 36.82 36.69 2gut h ILE 69 CO 0.00 0.06 -0.31 -0.74 0.00 0.00 0.00 178.15 177.16 2gut h HIS 70 N 0.32 -0.80 -0.54 1.37 2.76 -1.39 -2.34 115.15 114.53 2gut h HIS 70 Ca 0.35 -0.02 0.16 0.00 -2.20 0.00 0.00 60.37 58.66 2gut h HIS 70 Cb 0.52 0.27 -0.02 0.00 1.55 0.00 0.00 27.41 29.73 2gut h HIS 70 CO -0.22 -0.50 0.41 -0.97 -1.30 0.00 0.00 177.93 175.35 2gut h ASN 71 N -0.86 0.00 -1.18 3.26 -1.24 -0.90 -3.40 115.58 111.26 2gut h ASN 71 Ca -0.09 0.00 -0.02 0.00 0.71 0.00 0.00 56.30 56.91 2gut h ASN 71 Cb 0.66 0.00 0.01 0.00 0.73 0.00 0.00 38.32 39.72 2gut h ASN 71 CO 0.14 0.00 -0.01 1.17 -1.29 0.00 0.00 177.43 177.45 2gut n LYS 72 N -4.24 -1.95 -1.52 6.67 4.81 -0.13 -4.71 118.16 117.09 2gut n LYS 72 Ca 0.10 -0.07 -0.41 0.00 -0.87 0.00 0.00 58.31 57.06 2gut n LYS 72 Cb 0.64 -0.09 -0.07 0.00 0.02 0.00 0.00 35.03 35.53 2gut n LYS 72 CO 0.00 0.00 0.00 1.17 1.17 0.00 0.00 177.40 179.74 2gut n LYS 73 N -2.09 0.83 -3.65 1.64 3.00 -1.26 -4.82 118.16 111.81 2gut n LYS 73 Ca 0.01 0.08 -0.02 0.00 -0.00 0.00 0.00 58.31 58.38 2gut n LYS 73 Cb 0.03 -2.74 -0.07 0.00 0.00 0.00 0.00 35.03 32.25 2gut n LYS 73 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.40 176.28 2gut s SER 74 N 10.22 -0.03 -0.02 3.14 0.01 -1.26 -5.03 113.70 120.72 2gut s SER 74 Ca 1.10 0.06 -0.30 0.00 1.31 0.00 0.00 55.95 58.13 2gut s SER 74 Cb -0.60 0.19 -0.05 0.00 0.21 0.00 0.00 66.02 65.77 2gut s SER 74 CO 0.37 -0.01 1.49 -1.58 0.41 0.00 0.00 173.24 173.92 2gut s GLN 75 N 0.16 4.24 0.00 12.44 0.74 -1.26 -4.66 119.66 131.31 2gut s GLN 75 Ca 0.05 2.05 0.00 0.00 0.05 0.00 0.00 55.36 57.51 2gut s GLN 75 Cb -0.05 -3.71 0.00 0.00 1.10 0.00 0.00 33.01 30.35 2gut s GLN 75 CO -0.15 -0.69 0.00 0.00 -0.55 0.00 0.00 175.29 173.90 2gut n ALA 76 N 6.02 0.00 -0.01 1.58 0.00 -1.26 -5.10 120.51 121.74 2gut n ALA 76 Ca 0.15 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.59 2gut n ALA 76 Cb 0.43 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.88 2gut n ALA 76 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 2gut n SER 77 N -1.45 0.00 -0.37 0.00 7.64 -1.26 -5.25 113.62 112.92 2gut n SER 77 Ca 0.00 0.00 0.05 0.00 1.01 0.00 0.00 58.87 59.93 2gut n SER 77 Cb 0.00 0.23 0.04 0.00 -1.01 0.00 0.00 64.21 63.47 2gut n SER 77 CO 0.00 0.00 0.00 1.33 -3.01 0.00 0.00 175.04 173.36