#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f81 h PRO 2 N 0.00 0.10 0.14 4.33 0.11 -2.04 0.17 132.00 134.81 1f81 h PRO 2 Ca 0.00 -0.01 0.01 0.00 0.11 0.00 0.00 66.00 66.11 1f81 h PRO 2 Cb 0.00 -0.02 -0.02 0.00 0.11 0.00 0.00 31.00 31.07 1f81 h PRO 2 CO 0.00 0.07 -0.17 1.96 -0.21 0.00 0.00 178.00 179.65 1f81 h GLN 3 N 0.10 -0.34 0.47 1.05 1.08 -2.05 0.13 115.11 115.56 1f81 h GLN 3 Ca 0.37 0.02 -0.02 0.00 -1.45 0.00 0.00 58.65 57.57 1f81 h GLN 3 Cb 0.63 0.08 0.00 0.00 -0.05 0.00 0.00 27.48 28.14 1f81 h GLN 3 CO -0.61 -0.23 -0.23 1.49 -0.95 0.00 0.00 178.83 178.31 1f81 h GLU 4 N -0.35 -0.61 -0.72 1.46 4.81 -1.81 -1.25 114.58 116.11 1f81 h GLU 4 Ca 0.01 0.04 0.12 0.00 -0.13 0.00 0.00 59.36 59.41 1f81 h GLU 4 Cb 0.35 0.14 -0.09 0.00 0.63 0.00 0.00 28.75 29.78 1f81 h GLU 4 CO -0.06 -0.39 0.30 0.77 -0.73 0.00 0.00 179.01 178.89 1f81 h SER 5 N -0.66 0.30 0.30 1.04 0.02 -0.61 0.12 113.55 114.06 1f81 h SER 5 Ca -0.06 0.10 -0.01 0.00 -0.84 0.00 0.00 61.79 60.97 1f81 h SER 5 Cb 0.50 0.06 0.00 0.00 0.14 0.00 0.00 62.40 63.11 1f81 h SER 5 CO 0.11 0.14 -0.14 -0.09 -1.14 0.00 0.00 176.83 175.70 1f81 h ARG 6 N 0.47 -0.39 -0.93 3.45 9.65 -0.56 0.14 114.38 126.20 1f81 h ARG 6 Ca 0.38 0.03 0.09 0.00 -1.10 0.00 0.00 59.98 59.38 1f81 h ARG 6 Cb 0.54 0.09 -0.07 0.00 -1.39 0.00 0.00 29.97 29.13 1f81 h ARG 6 CO -0.36 -0.23 0.58 0.00 2.80 0.00 0.00 179.97 182.75 1f81 h ARG 7 N -0.44 0.97 -0.24 0.20 3.08 -0.25 0.15 114.38 117.85 1f81 h ARG 7 Ca -0.04 -0.06 -0.02 0.00 0.07 0.00 0.00 59.98 59.93 1f81 h ARG 7 Cb 0.34 -0.22 -0.01 0.00 0.08 0.00 0.00 29.97 30.16 1f81 h ARG 7 CO 0.07 0.64 0.06 -0.07 -1.07 0.00 0.00 179.97 179.59 1f81 h LEU 8 N 1.00 0.36 -0.54 3.04 3.38 -0.58 -0.99 115.31 120.99 1f81 h LEU 8 Ca 0.43 -0.23 0.03 0.00 0.09 0.00 0.00 57.88 58.20 1f81 h LEU 8 Cb 0.30 -0.10 -0.04 0.00 0.09 0.00 0.00 40.66 40.91 1f81 h LEU 8 CO -0.21 0.50 0.31 0.28 0.09 0.00 0.00 178.44 179.41 1f81 h SER 9 N 0.21 0.49 -0.08 -0.43 0.02 0.32 0.14 113.55 114.22 1f81 h SER 9 Ca 0.07 0.01 0.02 0.00 -0.84 0.00 0.00 61.79 61.06 1f81 h SER 9 Cb 0.28 -0.09 -0.02 0.00 0.14 0.00 0.00 62.40 62.71 1f81 h SER 9 CO 0.00 0.34 -0.06 0.40 -1.14 0.00 0.00 176.83 176.38 1f81 h ILE 10 N 0.62 0.82 -0.54 3.27 2.04 -0.63 0.45 117.51 123.54 1f81 h ILE 10 Ca 0.23 0.00 0.07 0.00 1.00 0.00 0.00 64.86 66.15 1f81 h ILE 10 Cb 0.06 0.82 -0.06 0.00 -0.74 0.00 0.00 36.82 36.90 1f81 h ILE 10 CO -0.12 0.00 0.23 1.56 0.00 0.00 0.00 178.15 179.83 1f81 h GLN 11 N -0.06 0.43 -0.27 2.37 4.20 -0.24 0.17 115.11 121.71 1f81 h GLN 11 Ca 0.05 -0.03 0.02 0.00 0.06 0.00 0.00 58.65 58.76 1f81 h GLN 11 Cb 0.14 -0.10 -0.03 0.00 0.30 0.00 0.00 27.48 27.80 1f81 h GLN 11 CO -0.12 0.28 0.11 0.00 -0.67 0.00 0.00 178.83 178.43 1f81 h ARG 12 N 0.44 0.24 -0.71 1.46 3.08 -0.25 0.32 114.38 118.96 1f81 h ARG 12 Ca 0.25 -0.01 0.07 0.00 0.07 0.00 0.00 59.98 60.36 1f81 h ARG 12 Cb 0.24 -0.05 -0.06 0.00 0.08 0.00 0.00 29.97 30.17 1f81 h ARG 12 CO -0.22 0.16 0.39 0.00 -1.07 0.00 0.00 179.97 179.22 1f81 h ILE 14 N 0.70 1.04 -0.50 0.00 2.04 0.20 0.20 117.51 121.19 1f81 h ILE 14 Ca 0.33 -0.22 0.02 0.00 1.00 0.00 0.00 64.86 65.99 1f81 h ILE 14 Cb 0.25 0.35 -0.03 0.00 -0.74 0.00 0.00 36.82 36.64 1f81 h ILE 14 CO -0.21 0.12 0.30 1.56 0.00 0.00 0.00 178.15 179.92 1f81 h GLN 15 N 0.64 0.59 -0.84 2.37 1.08 0.33 0.12 115.11 119.40 1f81 h GLN 15 Ca 0.22 -0.04 0.01 0.00 -1.45 0.00 0.00 58.65 57.40 1f81 h GLN 15 Cb 0.04 -0.13 -0.04 0.00 -0.05 0.00 0.00 27.48 27.30 1f81 h GLN 15 CO -0.11 0.39 0.56 1.03 -0.95 0.00 0.00 178.83 179.75 1f81 h SER 16 N 0.61 0.96 0.82 1.46 0.87 -0.33 0.11 113.55 118.05 1f81 h SER 16 Ca 0.20 -0.02 -0.04 0.00 -1.23 0.00 0.00 61.79 60.69 1f81 h SER 16 Cb -0.00 -0.24 0.01 0.00 -0.44 0.00 0.00 62.40 61.72 1f81 h SER 16 CO -0.08 0.70 -0.39 0.25 -0.53 0.00 0.00 176.83 176.78 1f81 h LEU 17 N 1.14 -0.93 -0.34 2.23 5.85 0.12 0.11 115.31 123.49 1f81 h LEU 17 Ca 0.31 0.02 0.08 0.00 0.84 0.00 0.00 57.88 59.13 1f81 h LEU 17 Cb -0.13 0.24 -0.08 0.00 0.37 0.00 0.00 40.66 41.06 1f81 h LEU 17 CO -0.07 -0.63 -0.26 0.58 -0.34 0.00 0.00 178.44 177.73 1f81 h VAL 18 N -1.16 0.34 0.02 1.05 2.07 -0.67 0.18 116.25 118.08 1f81 h VAL 18 Ca -0.11 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.43 1f81 h VAL 18 Cb 0.85 0.34 -0.05 0.00 -1.52 0.00 0.00 31.29 30.90 1f81 h VAL 18 CO 0.18 0.00 -0.53 -0.74 0.02 0.00 0.00 177.57 176.50 1f81 h HIS 19 N -0.21 -1.55 -0.93 1.57 -0.00 -0.72 -0.63 115.15 112.67 1f81 h HIS 19 Ca 0.17 0.05 0.13 0.00 -0.00 0.00 0.00 60.37 60.71 1f81 h HIS 19 Cb 0.48 0.67 -0.09 0.00 -0.00 0.00 0.00 27.41 28.48 1f81 h HIS 19 CO -0.46 -0.58 0.55 0.00 -0.00 0.00 0.00 177.93 177.45 1f81 h ALA 20 N -0.41 1.41 -0.39 5.26 0.00 0.12 0.45 119.26 125.70 1f81 h ALA 20 Ca 0.01 0.04 -0.06 0.00 0.00 0.00 0.00 54.91 54.91 1f81 h ALA 20 Cb 0.73 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.37 1f81 h ALA 20 CO -0.35 0.10 0.03 0.00 0.00 0.00 0.00 179.25 179.03 1f81 h GLN 22 N 0.50 0.19 -5.28 0.00 1.08 -0.20 -3.40 115.11 108.00 1f81 h GLN 22 Ca 0.11 -0.13 -0.51 0.00 -1.45 0.00 0.00 58.65 56.67 1f81 h GLN 22 Cb 0.43 0.02 -0.03 0.00 -0.05 0.00 0.00 27.48 27.84 1f81 h GLN 22 CO 0.01 0.73 1.77 0.00 -0.95 0.00 0.00 178.83 180.39 1f81 n ARG 24 N 7.91 2.85 -3.67 0.00 1.74 -1.26 -4.66 116.66 119.57 1f81 n ARG 24 Ca 0.47 -1.82 -0.30 0.00 -0.77 0.00 0.00 57.85 55.44 1f81 n ARG 24 Cb 0.45 -2.33 -0.14 0.00 -1.02 0.00 0.00 32.46 29.41 1f81 n ARG 24 CO 0.00 0.00 0.00 1.21 -1.52 0.00 0.00 177.63 177.32 1f81 s ASN 25 N 1.64 3.77 0.64 0.55 2.47 -1.26 -5.00 114.94 117.75 1f81 s ASN 25 Ca 0.65 -1.81 0.39 0.00 0.42 0.00 0.00 52.86 52.51 1f81 s ASN 25 Cb 0.27 -0.76 2.13 0.00 -1.45 0.00 0.00 41.25 41.44 1f81 s ASN 25 CO -0.06 -0.38 2.20 0.00 -3.72 0.00 0.00 177.10 175.13 1f81 h ALA 26 N 7.79 1.09 -0.07 1.71 0.00 -2.02 -1.18 119.26 126.59 1f81 h ALA 26 Ca -0.10 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.81 1f81 h ALA 26 Cb 0.99 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.78 1f81 h ALA 26 CO 0.45 -0.09 0.00 0.09 0.00 0.00 0.00 179.25 179.69 1f81 n ASN 27 N -2.96 1.20 -4.72 0.00 3.02 -1.26 -4.93 115.26 105.60 1f81 n ASN 27 Ca -0.03 -1.51 -0.42 0.00 -0.03 0.00 0.00 54.58 52.60 1f81 n ASN 27 Cb 0.15 -0.04 -0.03 0.00 -0.61 0.00 0.00 39.78 39.26 1f81 n ASN 27 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1f81 h SER 29 N 6.52 0.66 -0.15 0.00 4.64 -1.91 -3.45 113.55 119.84 1f81 h SER 29 Ca -0.43 -0.45 -0.66 0.00 -0.47 0.00 0.00 61.79 59.78 1f81 h SER 29 Cb 1.20 -0.20 -0.05 0.00 -0.31 0.00 0.00 62.40 63.04 1f81 h SER 29 CO 0.93 1.22 1.49 0.18 -0.87 0.00 0.00 176.83 179.78 1f81 n LEU 30 N -3.85 0.77 -0.31 5.97 4.77 -1.26 -4.83 117.00 118.26 1f81 n LEU 30 Ca -0.06 0.44 0.07 0.00 -0.03 0.00 0.00 56.01 56.44 1f81 n LEU 30 Cb 0.75 -0.96 0.23 0.00 -2.33 0.00 0.00 43.42 41.11 1f81 n LEU 30 CO 0.51 -0.77 1.13 -0.65 -1.33 0.00 0.00 177.39 176.27 1f81 h PRO 31 N 10.70 0.67 -0.54 3.23 0.11 -1.99 -0.25 132.00 143.93 1f81 h PRO 31 Ca -0.10 -0.04 -0.07 0.00 0.11 0.00 0.00 66.00 65.90 1f81 h PRO 31 Cb 1.37 -0.15 -0.02 0.00 0.11 0.00 0.00 31.00 32.30 1f81 h PRO 31 CO 1.19 0.44 0.05 1.03 -0.21 0.00 0.00 178.00 180.50 1f81 h SER 32 N 0.69 0.84 0.02 -2.05 0.87 -1.98 0.19 113.55 112.13 1f81 h SER 32 Ca 0.47 -0.19 -0.00 0.00 -1.23 0.00 0.00 61.79 60.84 1f81 h SER 32 Cb 0.64 -0.22 0.00 0.00 -0.44 0.00 0.00 62.40 62.38 1f81 h SER 32 CO -0.34 0.87 -0.01 0.00 -0.53 0.00 0.00 176.83 176.82 1f81 h GLN 34 N -0.25 0.45 0.24 0.00 4.20 -0.86 0.83 115.11 119.72 1f81 h GLN 34 Ca -0.00 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.68 1f81 h GLN 34 Cb 0.24 -0.10 -0.02 0.00 0.30 0.00 0.00 27.48 27.90 1f81 h GLN 34 CO 0.00 0.30 -0.23 -0.22 -0.67 0.00 0.00 178.83 178.01 1f81 h LYS 35 N 0.47 -0.48 -0.35 1.46 3.11 -0.39 0.51 116.57 120.89 1f81 h LYS 35 Ca 0.27 0.03 0.04 0.00 -2.81 0.00 0.00 60.65 58.18 1f81 h LYS 35 Cb 0.26 0.11 -0.04 0.00 -1.00 0.00 0.00 32.23 31.56 1f81 h LYS 35 CO -0.23 -0.32 0.13 0.52 -2.81 0.00 0.00 179.45 176.73 1f81 h MET 36 N -0.50 0.27 -0.52 1.90 2.86 -0.48 0.61 114.93 119.06 1f81 h MET 36 Ca -0.01 -0.02 0.07 0.00 -2.06 0.00 0.00 59.70 57.69 1f81 h MET 36 Cb 0.46 -0.06 -0.06 0.00 0.06 0.00 0.00 31.60 32.00 1f81 h MET 36 CO -0.05 0.18 0.18 0.87 1.06 0.00 0.00 176.91 179.15 1f81 h LYS 37 N 0.28 0.35 -0.23 1.72 1.57 -0.56 0.15 116.57 119.85 1f81 h LYS 37 Ca 0.16 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.92 1f81 h LYS 37 Cb 0.13 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 32.35 1f81 h LYS 37 CO -0.16 0.23 0.14 0.00 -0.57 0.00 0.00 179.45 179.09 1f81 h ARG 38 N 0.36 0.30 -0.52 3.15 3.08 -0.13 -0.21 114.38 120.42 1f81 h ARG 38 Ca 0.25 -0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.29 1f81 h ARG 38 Cb 0.28 -0.07 -0.03 0.00 0.08 0.00 0.00 29.97 30.24 1f81 h ARG 38 CO -0.26 0.22 0.34 0.28 -1.07 0.00 0.00 179.97 179.48 1f81 h VAL 39 N 0.29 1.14 0.56 2.04 2.07 -0.27 0.14 116.25 122.22 1f81 h VAL 39 Ca 0.08 -0.26 -0.03 0.00 0.82 0.00 0.00 66.70 67.32 1f81 h VAL 39 Cb -0.01 0.38 0.00 0.00 -1.52 0.00 0.00 31.29 30.14 1f81 h VAL 39 CO -0.02 0.13 -0.29 0.58 0.02 0.00 0.00 177.57 177.99 1f81 h VAL 40 N 0.70 0.40 -0.25 2.57 2.07 -0.50 0.44 116.25 121.68 1f81 h VAL 40 Ca 0.19 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.75 1f81 h VAL 40 Cb -0.07 0.40 -0.04 0.00 -1.52 0.00 0.00 31.29 30.06 1f81 h VAL 40 CO -0.04 0.00 0.03 1.56 0.02 0.00 0.00 177.57 179.14 1f81 h GLN 41 N -0.79 0.12 -0.06 1.57 4.20 -0.92 0.31 115.11 119.54 1f81 h GLN 41 Ca -0.07 -0.01 0.03 0.00 0.06 0.00 0.00 58.65 58.66 1f81 h GLN 41 Cb 0.62 -0.03 -0.06 0.00 0.30 0.00 0.00 27.48 28.31 1f81 h GLN 41 CO 0.11 0.08 -0.46 1.25 -0.67 0.00 0.00 178.83 179.13 1f81 h HIS 42 N 0.12 -1.34 -0.14 2.96 2.76 -0.59 -0.24 115.15 118.67 1f81 h HIS 42 Ca 0.12 0.05 0.04 0.00 -2.20 0.00 0.00 60.37 58.38 1f81 h HIS 42 Cb 0.13 0.60 -0.04 0.00 1.55 0.00 0.00 27.41 29.65 1f81 h HIS 42 CO -0.17 -0.52 -0.11 1.15 -1.30 0.00 0.00 177.93 176.98 1f81 h THR 43 N -0.58 0.68 -0.65 6.26 2.02 -0.42 0.26 112.91 120.48 1f81 h THR 43 Ca 0.05 0.00 0.10 0.00 0.77 0.00 0.00 66.41 67.33 1f81 h THR 43 Cb 0.67 0.68 -0.08 0.00 -1.74 0.00 0.00 68.15 67.68 1f81 h THR 43 CO -0.37 0.00 0.26 0.50 0.37 0.00 0.00 175.52 176.27 1f81 h LYS 44 N -0.12 0.43 -0.02 6.66 3.64 -0.58 -2.77 116.57 123.80 1f81 h LYS 44 Ca 0.09 -0.03 -0.24 0.00 -1.27 0.00 0.00 60.65 59.21 1f81 h LYS 44 Cb 0.25 -0.10 0.01 0.00 -0.41 0.00 0.00 32.23 31.99 1f81 h LYS 44 CO -0.22 0.28 -0.94 0.78 -2.27 0.00 0.00 179.45 177.08 1f81 h GLY 45 N 0.44 0.60 -7.28 5.01 0.00 -0.45 -3.45 103.07 97.93 1f81 h GLY 45 Ca 0.33 -1.01 -0.33 0.00 0.00 0.00 0.00 47.33 46.32 1f81 h GLY 45 CO -0.32 0.89 1.33 0.00 0.00 0.00 0.00 176.54 178.44 1f81 h LYS 47 N 14.36 0.00 -0.29 0.00 1.79 -1.88 -0.00 116.57 130.55 1f81 h LYS 47 Ca -0.08 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.39 1f81 h LYS 47 Cb 1.18 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.83 1f81 h LYS 47 CO 1.27 0.00 0.00 0.54 -1.08 0.00 0.00 179.45 180.18 1f81 n ARG 48 N -3.41 1.83 -1.53 3.15 5.12 -1.26 -4.84 116.66 115.72 1f81 n ARG 48 Ca -0.02 -1.27 -0.56 0.00 -1.93 0.00 0.00 57.85 54.07 1f81 n ARG 48 Cb 0.15 -1.34 -0.08 0.00 -1.16 0.00 0.00 32.46 30.03 1f81 n ARG 48 CO 0.00 0.00 0.00 1.17 -1.93 0.00 0.00 177.63 176.87 1f81 n LYS 49 N 0.50 0.84 0.00 5.56 4.81 -0.02 -0.72 118.16 129.14 1f81 n LYS 49 Ca 0.14 0.27 0.00 0.00 -0.87 0.00 0.00 58.31 57.85 1f81 n LYS 49 Cb 0.33 -2.09 0.00 0.00 0.02 0.00 0.00 35.03 33.29 1f81 n LYS 49 CO 0.00 0.00 0.00 2.41 1.17 0.00 0.00 177.40 180.98 1f81 n THR 50 N 5.89 0.00 -0.28 3.15 -1.04 -1.26 -4.60 114.28 116.14 1f81 n THR 50 Ca 0.38 0.00 0.07 0.00 -2.04 0.00 0.00 64.05 62.46 1f81 n THR 50 Cb 0.12 0.00 0.22 0.00 -1.82 0.00 0.00 70.33 68.85 1f81 n THR 50 CO 0.00 0.00 0.00 -1.13 -0.64 0.00 0.00 175.07 173.30 1f81 h ASN 51 N 0.00 0.33 -0.72 8.00 -0.00 -1.78 0.11 115.58 121.52 1f81 h ASN 51 Ca 0.00 0.12 -0.18 0.00 -0.00 0.00 0.00 56.30 56.24 1f81 h ASN 51 Cb 0.00 0.08 -0.11 0.00 -0.00 0.00 0.00 38.32 38.30 1f81 h ASN 51 CO 0.00 0.10 0.22 0.61 -0.00 0.00 0.00 177.43 178.37 1f81 n GLY 52 N -1.33 3.52 5.00 1.57 0.00 0.10 -4.95 105.19 109.10 1f81 n GLY 52 Ca 0.16 -0.99 0.00 0.00 0.00 0.00 0.00 46.02 45.20 1f81 n GLY 52 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1f81 n GLY 53 N 0.01 1.41 2.44 -0.02 0.00 0.37 -4.84 105.19 104.57 1f81 n GLY 53 Ca 0.39 -0.02 -0.09 0.00 0.00 0.00 0.00 46.02 46.30 1f81 n GLY 53 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1f81 h PRO 55 N 2.33 0.45 0.37 0.00 0.13 -1.98 -1.62 132.00 131.68 1f81 h PRO 55 Ca -0.12 -0.03 -0.01 0.00 -0.87 0.00 0.00 66.00 64.97 1f81 h PRO 55 Cb 0.77 -0.10 -0.01 0.00 0.13 0.00 0.00 31.00 31.78 1f81 h PRO 55 CO 0.05 0.30 -0.29 0.28 -0.23 0.00 0.00 178.00 178.11 1f81 h VAL 56 N 0.47 0.39 -0.41 1.56 2.07 -1.99 0.80 116.25 119.14 1f81 h VAL 56 Ca 0.37 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.90 1f81 h VAL 56 Cb 0.79 0.39 -0.02 0.00 -1.52 0.00 0.00 31.29 30.93 1f81 h VAL 56 CO -0.13 0.00 0.26 0.00 0.02 0.00 0.00 177.57 177.73 1f81 h LYS 58 N 0.54 0.18 -0.25 0.00 1.79 -1.09 0.11 116.57 117.85 1f81 h LYS 58 Ca 0.15 -0.01 0.02 0.00 -2.18 0.00 0.00 60.65 58.63 1f81 h LYS 58 Cb -0.05 -0.04 -0.02 0.00 -1.58 0.00 0.00 32.23 30.54 1f81 h LYS 58 CO -0.04 0.12 0.12 1.96 -1.08 0.00 0.00 179.45 180.53 1f81 h GLN 59 N 0.19 0.25 -0.10 3.15 4.20 -0.43 0.11 115.11 122.48 1f81 h GLN 59 Ca 0.19 -0.02 0.02 0.00 0.06 0.00 0.00 58.65 58.90 1f81 h GLN 59 Cb 0.22 -0.06 -0.02 0.00 0.30 0.00 0.00 27.48 27.93 1f81 h GLN 59 CO -0.25 0.17 -0.03 1.25 -0.67 0.00 0.00 178.83 179.30 1f81 h LEU 60 N 0.26 -0.10 -0.46 1.46 5.85 -0.46 0.11 115.31 121.96 1f81 h LEU 60 Ca 0.10 0.03 0.05 0.00 0.84 0.00 0.00 57.88 58.90 1f81 h LEU 60 Cb 0.03 0.06 -0.05 0.00 0.37 0.00 0.00 40.66 41.08 1f81 h LEU 60 CO -0.08 -0.03 0.20 0.40 -0.34 0.00 0.00 178.44 178.59 1f81 h ILE 61 N -0.00 0.91 -0.44 4.05 2.04 -0.48 0.11 117.51 123.70 1f81 h ILE 61 Ca 0.05 -0.14 -0.02 0.00 1.00 0.00 0.00 64.86 65.75 1f81 h ILE 61 Cb 0.08 0.47 -0.02 0.00 -0.74 0.00 0.00 36.82 36.61 1f81 h ILE 61 CO -0.10 0.07 0.19 0.00 0.00 0.00 0.00 178.15 178.31 1f81 h ALA 62 N 1.27 0.57 -0.01 1.87 0.00 -0.43 0.23 119.26 122.75 1f81 h ALA 62 Ca 0.21 -0.13 0.02 0.00 0.00 0.00 0.00 54.91 55.01 1f81 h ALA 62 Cb 0.16 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 1f81 h ALA 62 CO -0.18 0.15 -0.08 1.25 0.00 0.00 0.00 179.25 180.39 1f81 h LEU 63 N 0.56 -0.24 -0.71 0.00 5.85 -0.27 0.32 115.31 120.82 1f81 h LEU 63 Ca 0.15 0.04 0.09 0.00 0.84 0.00 0.00 57.88 58.99 1f81 h LEU 63 Cb 0.15 0.11 -0.07 0.00 0.37 0.00 0.00 40.66 41.22 1f81 h LEU 63 CO -0.02 -0.12 0.36 0.00 -0.34 0.00 0.00 178.44 178.33 1f81 h TYR 66 N -1.05 -0.28 -0.14 0.00 5.03 -0.71 -0.47 116.97 119.36 1f81 h TYR 66 Ca -0.09 0.04 0.04 0.00 2.58 0.00 0.00 58.73 61.30 1f81 h TYR 66 Cb 0.83 0.19 -0.05 0.00 1.55 0.00 0.00 36.73 39.25 1f81 h TYR 66 CO -0.07 -0.20 -0.17 1.25 -1.32 0.00 0.00 178.16 177.65 1f81 h HIS 67 N -0.02 -0.43 -0.69 -3.82 2.76 -0.87 -2.80 115.15 109.27 1f81 h HIS 67 Ca 0.21 0.02 0.13 0.00 -2.20 0.00 0.00 60.37 58.53 1f81 h HIS 67 Cb 0.34 0.21 -0.09 0.00 1.55 0.00 0.00 27.41 29.42 1f81 h HIS 67 CO -0.39 -0.24 0.20 0.00 -1.30 0.00 0.00 177.93 176.20 1f81 h ALA 68 N 0.85 0.89 -0.86 5.26 0.00 0.10 0.79 119.26 126.29 1f81 h ALA 68 Ca 0.10 0.13 0.18 0.00 0.00 0.00 0.00 54.91 55.32 1f81 h ALA 68 Cb 0.35 0.16 -0.11 0.00 0.00 0.00 0.00 17.79 18.19 1f81 h ALA 68 CO -0.26 -0.28 0.39 0.87 0.00 0.00 0.00 179.25 179.97 1f81 h LYS 69 N 0.33 0.48 0.13 0.00 1.57 -0.93 -2.71 116.57 115.44 1f81 h LYS 69 Ca 0.37 -0.03 -0.24 0.00 -1.87 0.00 0.00 60.65 58.89 1f81 h LYS 69 Cb 0.58 -0.11 0.01 0.00 0.08 0.00 0.00 32.23 32.79 1f81 h LYS 69 CO -0.43 0.32 -1.15 0.45 -0.57 0.00 0.00 179.45 178.07 1f81 h HIS 70 N 0.49 0.51 -2.64 -1.35 3.86 -1.26 -3.47 115.15 111.29 1f81 h HIS 70 Ca 0.50 -0.37 -0.55 0.00 -1.16 0.00 0.00 60.37 58.78 1f81 h HIS 70 Cb 0.83 -0.02 0.07 0.00 1.06 0.00 0.00 27.41 29.35 1f81 h HIS 70 CO -0.13 1.45 0.88 0.00 0.86 0.00 0.00 177.93 180.99 1f81 n GLN 72 N 3.29 0.62 -1.54 0.00 3.00 -1.26 -4.90 117.38 116.58 1f81 n GLN 72 Ca 0.15 -0.15 -0.39 0.00 -0.01 0.00 0.00 57.00 56.59 1f81 n GLN 72 Cb 0.33 -1.55 0.03 0.00 0.00 0.00 0.00 30.24 29.05 1f81 n GLN 72 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.06 177.45 1f81 n GLU 73 N -2.26 0.80 -0.04 -1.09 -0.58 -1.26 -4.95 120.64 111.26 1f81 n GLU 73 Ca -0.03 0.30 -0.02 0.00 -0.42 0.00 0.00 57.16 56.99 1f81 n GLU 73 Cb 0.55 -1.90 -0.14 0.00 -0.57 0.00 0.00 31.44 29.39 1f81 n GLU 73 CO 0.00 0.00 0.00 -1.71 -0.48 0.00 0.00 177.13 174.94 1f81 n ASN 74 N 0.16 0.28 -2.87 1.62 2.85 -1.26 -4.53 115.26 111.51 1f81 n ASN 74 Ca 0.12 0.13 -0.23 0.00 -0.11 0.00 0.00 54.58 54.48 1f81 n ASN 74 Cb 0.45 0.94 -0.02 0.00 1.24 0.00 0.00 39.78 42.39 1f81 n ASN 74 CO 0.00 0.00 0.00 2.29 -2.11 0.00 0.00 177.26 177.44 1f81 n LYS 75 N -2.69 2.61 -2.63 1.20 2.85 -1.26 -5.00 118.16 113.24 1f81 n LYS 75 Ca -0.19 -4.33 -0.43 0.00 -1.05 0.00 0.00 58.31 52.31 1f81 n LYS 75 Cb 0.93 -2.04 -0.02 0.00 -0.65 0.00 0.00 35.03 33.25 1f81 n LYS 75 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1f81 h PRO 77 N 7.30 0.56 -6.29 0.00 0.11 -1.98 -3.43 132.00 128.28 1f81 h PRO 77 Ca -0.28 -0.03 -0.64 0.00 0.11 0.00 0.00 66.00 65.15 1f81 h PRO 77 Cb 1.12 -0.13 0.03 0.00 0.11 0.00 0.00 31.00 32.14 1f81 h PRO 77 CO 0.90 0.37 0.94 0.28 -0.21 0.00 0.00 178.00 180.27 1f81 n VAL 78 N -4.52 0.35 -1.26 3.15 0.31 -1.26 -4.93 118.33 110.17 1f81 n VAL 78 Ca 0.16 -0.06 -0.32 0.00 -0.01 0.00 0.00 64.34 64.10 1f81 n VAL 78 Cb 0.48 -1.56 0.10 0.00 -0.91 0.00 0.00 33.84 31.95 1f81 n VAL 78 CO 0.00 0.00 0.00 -2.16 -1.32 0.00 0.00 176.83 173.35 1f81 s PRO 79 N 3.02 2.02 0.00 5.55 0.04 -1.26 -3.51 135.00 140.86 1f81 s PRO 79 Ca 0.91 1.46 0.00 0.00 0.04 0.00 0.00 61.00 63.41 1f81 s PRO 79 Cb -0.80 -1.85 0.00 0.00 0.04 0.00 0.00 34.50 31.89 1f81 s PRO 79 CO 0.52 -1.86 0.00 1.19 0.04 0.00 0.00 177.00 176.89 1f81 n PHE 80 N -3.27 0.00 -0.02 0.56 3.72 -1.26 -4.80 117.46 112.39 1f81 n PHE 80 Ca 0.11 0.00 -0.00 0.00 -0.05 0.00 0.00 57.45 57.51 1f81 n PHE 80 Cb 0.52 0.00 -0.00 0.00 -0.94 0.00 0.00 39.48 39.05 1f81 n PHE 80 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1f81 h LEU 82 N 0.00 -1.15 -0.46 0.00 3.38 -1.87 0.28 115.31 115.49 1f81 h LEU 82 Ca 0.01 0.13 0.09 0.00 0.09 0.00 0.00 57.88 58.19 1f81 h LEU 82 Cb 0.02 0.43 -0.07 0.00 0.09 0.00 0.00 40.66 41.12 1f81 h LEU 82 CO -0.03 -0.47 0.01 -1.13 0.09 0.00 0.00 178.44 176.91 1f81 h ASN 83 N -0.62 -0.18 -0.07 -0.43 -0.73 -1.58 0.14 115.58 112.12 1f81 h ASN 83 Ca 0.03 0.11 0.01 0.00 1.87 0.00 0.00 56.30 58.31 1f81 h ASN 83 Cb 0.65 0.19 -0.01 0.00 0.27 0.00 0.00 38.32 39.42 1f81 h ASN 83 CO -0.23 -0.05 0.01 0.40 -0.37 0.00 0.00 177.43 177.19 1f81 h ILE 84 N 0.12 0.97 -0.90 2.57 2.04 -0.52 0.97 117.51 122.76 1f81 h ILE 84 Ca 0.23 -0.01 0.05 0.00 1.00 0.00 0.00 64.86 66.12 1f81 h ILE 84 Cb 0.34 0.93 -0.06 0.00 -0.74 0.00 0.00 36.82 37.28 1f81 h ILE 84 CO -0.37 0.01 0.58 0.11 0.00 0.00 0.00 178.15 178.47 1f81 h LYS 85 N 0.04 1.05 -0.24 2.37 1.79 -0.11 -2.52 116.57 118.95 1f81 h LYS 85 Ca 0.03 -0.06 -0.03 0.00 -2.18 0.00 0.00 60.65 58.41 1f81 h LYS 85 Cb 0.02 -0.24 -0.01 0.00 -1.58 0.00 0.00 32.23 30.43 1f81 h LYS 85 CO -0.04 0.70 0.03 0.45 -1.08 0.00 0.00 179.45 179.51 1f81 h HIS 86 N 1.09 0.43 0.00 -1.35 3.86 -0.29 -3.51 115.15 115.37 1f81 h HIS 86 Ca 0.38 -0.06 0.00 0.00 -1.16 0.00 0.00 60.37 59.52 1f81 h HIS 86 Cb 0.09 -0.12 0.00 0.00 1.06 0.00 0.00 27.41 28.44 1f81 h HIS 86 CO -0.02 0.54 0.00 0.36 0.86 0.00 0.00 177.93 179.67