#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3df1 s ARG 2 N 0.00 2.13 0.32 0.03 0.52 -1.24 -4.91 118.95 115.80 3df1 s ARG 2 Ca 0.00 -2.06 -0.07 0.00 -0.52 0.00 0.00 55.73 53.08 3df1 s ARG 2 Cb 0.00 -1.79 -0.06 0.00 0.52 0.00 0.00 34.95 33.63 3df1 s ARG 2 CO 0.00 -0.19 0.62 -1.01 0.02 0.00 0.00 175.30 174.74 3df1 s HIS 3 N -2.71 3.47 -0.29 -0.53 3.76 -1.26 -2.68 115.29 115.06 3df1 s HIS 3 Ca 0.31 0.78 0.02 0.00 -0.15 0.00 0.00 55.06 56.02 3df1 s HIS 3 Cb 0.05 -2.22 0.16 0.00 1.11 0.00 0.00 32.58 31.69 3df1 s HIS 3 CO 0.17 0.10 0.42 0.71 -0.85 0.00 0.00 174.74 175.29 3df1 s TYR 4 N -2.14 -1.07 -0.71 1.40 2.02 -0.35 -0.67 117.35 115.83 3df1 s TYR 4 Ca 0.46 0.41 -0.26 0.00 -0.37 0.00 0.00 57.07 57.31 3df1 s TYR 4 Cb -0.11 -0.11 0.00 0.00 -0.40 0.00 0.00 41.96 41.35 3df1 s TYR 4 CO 0.29 -0.98 1.59 -2.00 -1.57 0.00 0.00 175.55 172.88 3df1 s GLU 5 N 2.57 2.92 -0.16 -0.62 2.12 -1.05 -2.25 118.70 122.23 3df1 s GLU 5 Ca 0.10 0.09 -0.05 0.00 0.36 0.00 0.00 54.97 55.47 3df1 s GLU 5 Cb -0.12 -4.39 -0.03 0.00 0.26 0.00 0.00 34.13 29.85 3df1 s GLU 5 CO -0.29 -2.48 -0.00 -1.50 -0.54 0.00 0.00 175.26 170.44 3df1 s ILE 6 N 7.43 4.22 -0.28 -3.70 1.10 -1.26 -1.45 121.20 127.27 3df1 s ILE 6 Ca 0.52 -0.24 -0.00 0.00 -0.51 0.00 0.00 60.65 60.42 3df1 s ILE 6 Cb -0.10 -2.87 0.09 0.00 0.15 0.00 0.00 42.46 39.73 3df1 s ILE 6 CO 0.15 0.48 0.05 0.54 -2.11 0.00 0.00 174.94 174.06 3df1 s VAL 7 N 0.34 1.07 -0.18 4.00 0.11 -1.15 -1.53 120.40 123.06 3df1 s VAL 7 Ca -0.01 -1.31 -0.03 0.00 -2.93 0.00 0.00 61.98 57.70 3df1 s VAL 7 Cb -0.13 -1.68 -0.01 0.00 -1.53 0.00 0.00 36.38 33.03 3df1 s VAL 7 CO 0.02 -0.48 -0.07 0.72 -3.33 0.00 0.00 175.10 171.96 3df1 s PHE 8 N 1.55 2.92 -0.09 1.54 -0.12 -1.15 -3.16 117.98 119.46 3df1 s PHE 8 Ca 0.05 -0.80 -0.15 0.00 -0.05 0.00 0.00 56.93 55.99 3df1 s PHE 8 Cb -0.18 -2.00 -0.05 0.00 -0.63 0.00 0.00 43.02 40.16 3df1 s PHE 8 CO -0.17 -0.39 0.37 0.00 -0.05 0.00 0.00 175.22 174.97 3df1 s MET 9 N 0.99 4.10 0.18 1.99 0.23 -1.16 -3.32 119.30 122.31 3df1 s MET 9 Ca -0.00 0.27 0.07 0.00 -1.03 0.00 0.00 55.69 55.00 3df1 s MET 9 Cb -0.15 -3.34 -0.04 0.00 -1.53 0.00 0.00 34.83 29.77 3df1 s MET 9 CO -0.00 0.41 0.03 0.08 -2.03 0.00 0.00 175.02 173.52 3df1 s VAL 10 N -0.13 3.88 0.31 5.16 1.01 0.14 -1.57 120.40 129.21 3df1 s VAL 10 Ca 0.21 -1.39 -0.27 0.00 0.00 0.00 0.00 61.98 60.53 3df1 s VAL 10 Cb -0.15 -2.98 -0.14 0.00 0.00 0.00 0.00 36.38 33.12 3df1 s VAL 10 CO 0.09 -0.14 0.94 1.57 0.00 0.00 0.00 175.10 177.55 3df1 n HIS 11 N -0.27 0.99 0.18 5.22 -0.00 0.30 -1.22 115.22 120.41 3df1 n HIS 11 Ca -0.09 0.69 -0.12 0.00 -0.00 0.00 0.00 57.72 58.20 3df1 n HIS 11 Cb 0.55 -2.21 -0.07 0.00 -0.00 0.00 0.00 29.99 28.27 3df1 n HIS 11 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.34 175.34 3df1 h PRO 12 N 1.76 -0.64 -1.70 1.57 0.13 -1.90 -2.62 132.00 128.60 3df1 h PRO 12 Ca -0.39 0.04 0.00 0.00 -0.87 0.00 0.00 66.00 64.78 3df1 h PRO 12 Cb 1.35 0.15 0.00 0.00 0.13 0.00 0.00 31.00 32.63 3df1 h PRO 12 CO 0.59 -0.43 0.00 -0.25 -0.23 0.00 0.00 178.00 177.68 3df1 n ASP 13 N -4.49 2.54 -0.06 1.44 8.00 -1.26 -2.00 116.55 120.72 3df1 n ASP 13 Ca -0.08 -1.54 0.00 0.00 0.71 0.00 0.00 54.79 53.89 3df1 n ASP 13 Cb 0.31 -0.50 0.00 0.00 -0.02 0.00 0.00 41.12 40.92 3df1 n ASP 13 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3df1 n GLN 14 N 1.21 0.59 -0.34 -1.24 1.13 -0.99 -4.87 117.38 112.87 3df1 n GLN 14 Ca 0.00 -0.80 0.19 0.00 -1.94 0.00 0.00 57.00 54.44 3df1 n GLN 14 Cb 0.30 -0.62 0.40 0.00 0.11 0.00 0.00 30.24 30.43 3df1 n GLN 14 CO 0.00 0.00 0.00 0.77 -1.44 0.00 0.00 177.06 176.39 3df1 h SER 15 N 0.00 0.65 -0.66 1.08 0.02 -1.50 0.17 113.55 113.31 3df1 h SER 15 Ca 0.00 0.14 0.19 0.00 -0.84 0.00 0.00 61.79 61.28 3df1 h SER 15 Cb 0.95 0.04 -0.03 0.00 0.14 0.00 0.00 62.40 63.51 3df1 h SER 15 CO 0.00 0.08 0.49 1.05 -1.14 0.00 0.00 176.83 177.31 3df1 h GLU 16 N 0.55 0.00 0.02 3.45 9.09 -1.89 0.14 114.58 125.93 3df1 h GLU 16 Ca 0.65 0.00 -0.21 0.00 0.05 0.00 0.00 59.36 59.85 3df1 h GLU 16 Cb 1.29 0.00 -0.02 0.00 -1.65 0.00 0.00 28.75 28.37 3df1 h GLU 16 CO -0.48 0.00 -1.00 1.96 0.05 0.00 0.00 179.01 179.54 3df1 h GLN 17 N 0.00 0.05 -0.91 1.06 4.20 -1.05 -3.36 115.11 115.10 3df1 h GLN 17 Ca 0.31 -0.07 0.13 0.00 0.06 0.00 0.00 58.65 59.08 3df1 h GLN 17 Cb 1.29 0.03 -0.14 0.00 0.30 0.00 0.00 27.48 28.96 3df1 h GLN 17 CO -0.00 1.00 -0.39 0.28 -0.67 0.00 0.00 178.83 179.05 3df1 n VAL 18 N -3.42 -0.50 -0.17 -0.54 0.31 0.48 -0.03 118.33 114.46 3df1 n VAL 18 Ca -0.01 2.14 -0.08 0.00 -0.01 0.00 0.00 64.34 66.37 3df1 n VAL 18 Cb 0.92 -2.79 0.01 0.00 -0.91 0.00 0.00 33.84 31.07 3df1 n VAL 18 CO 0.00 0.00 0.00 1.55 -1.32 0.00 0.00 176.83 177.06 3df1 h PRO 19 N 0.00 0.73 -0.26 5.55 0.13 -1.71 -1.86 132.00 134.58 3df1 h PRO 19 Ca 0.28 -0.13 0.02 0.00 -0.87 0.00 0.00 66.00 65.30 3df1 h PRO 19 Cb 0.51 -0.12 -0.02 0.00 0.13 0.00 0.00 31.00 31.50 3df1 h PRO 19 CO -0.89 0.65 0.12 0.78 -0.23 0.00 0.00 178.00 178.43 3df1 h GLY 20 N 0.65 0.34 0.64 1.56 0.00 -0.81 -0.76 103.07 104.69 3df1 h GLY 20 Ca 0.16 -0.08 -0.02 0.00 0.00 0.00 0.00 47.33 47.40 3df1 h GLY 20 CO -0.01 0.06 -0.44 -0.33 0.00 0.00 0.00 176.54 175.82 3df1 h MET 21 N 0.26 -0.93 -0.23 4.80 2.86 -0.32 -1.58 114.93 119.79 3df1 h MET 21 Ca 0.11 0.06 0.05 0.00 -2.06 0.00 0.00 59.70 57.87 3df1 h MET 21 Cb 0.04 0.21 -0.07 0.00 0.06 0.00 0.00 31.60 31.84 3df1 h MET 21 CO -0.08 -0.62 -0.39 0.82 1.06 0.00 0.00 176.91 177.70 3df1 h ILE 22 N -0.96 0.18 -0.89 -1.22 2.04 -1.20 -0.54 117.51 114.92 3df1 h ILE 22 Ca -0.06 0.00 0.13 0.00 1.00 0.00 0.00 64.86 65.93 3df1 h ILE 22 Cb 0.82 0.18 -0.09 0.00 -0.74 0.00 0.00 36.82 36.99 3df1 h ILE 22 CO -0.01 0.00 0.51 -0.08 0.00 0.00 0.00 178.15 178.57 3df1 h GLU 23 N -0.40 0.75 -0.14 2.37 4.81 -1.06 -1.33 114.58 119.57 3df1 h GLU 23 Ca 0.11 -0.05 -0.02 0.00 -0.13 0.00 0.00 59.36 59.27 3df1 h GLU 23 Cb 0.59 -0.17 -0.01 0.00 0.63 0.00 0.00 28.75 29.79 3df1 h GLU 23 CO -0.44 0.50 0.02 0.00 -0.73 0.00 0.00 179.01 178.36 3df1 h ARG 24 N 0.77 0.24 0.53 1.92 3.08 -0.37 -2.69 114.38 117.86 3df1 h ARG 24 Ca 0.46 -0.06 -0.02 0.00 0.07 0.00 0.00 59.98 60.43 3df1 h ARG 24 Cb 0.56 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.57 3df1 h ARG 24 CO -0.31 0.42 -0.38 1.88 -1.07 0.00 0.00 179.97 180.51 3df1 h TYR 25 N 0.02 -1.02 -1.09 3.04 0.99 -0.51 -2.53 116.97 115.87 3df1 h TYR 25 Ca 0.04 -0.00 0.34 0.00 2.00 0.00 0.00 58.73 61.11 3df1 h TYR 25 Cb 0.30 0.38 -0.13 0.00 1.00 0.00 0.00 36.73 38.27 3df1 h TYR 25 CO 0.02 -0.54 0.66 1.79 -0.00 0.00 0.00 178.16 180.08 3df1 h THR 26 N -0.86 0.31 0.78 -2.88 1.35 -1.34 -1.10 112.91 109.17 3df1 h THR 26 Ca -0.07 -0.10 -0.04 0.00 -0.55 0.00 0.00 66.41 65.66 3df1 h THR 26 Cb 0.71 -0.00 -0.00 0.00 -1.73 0.00 0.00 68.15 67.12 3df1 h THR 26 CO 0.04 0.05 -0.45 0.00 -0.25 0.00 0.00 175.52 174.91 3df1 h ALA 27 N 1.74 -1.27 -0.38 6.62 0.00 -1.10 -0.32 119.26 124.55 3df1 h ALA 27 Ca 0.73 -0.24 0.07 0.00 0.00 0.00 0.00 54.91 55.47 3df1 h ALA 27 Cb 1.85 0.55 -0.07 0.00 0.00 0.00 0.00 17.79 20.12 3df1 h ALA 27 CO -0.49 -1.22 -0.04 0.00 0.00 0.00 0.00 179.25 177.50 3df1 h ALA 28 N -1.29 0.30 0.19 0.00 0.00 -0.96 0.22 119.26 117.73 3df1 h ALA 28 Ca -0.11 0.13 0.01 0.00 0.00 0.00 0.00 54.91 54.94 3df1 h ALA 28 Cb 0.91 0.23 -0.04 0.00 0.00 0.00 0.00 17.79 18.89 3df1 h ALA 28 CO 0.12 -0.42 -0.52 0.82 0.00 0.00 0.00 179.25 179.25 3df1 h ILE 29 N 0.06 0.00 -0.77 0.00 2.04 -1.21 -1.63 117.51 116.00 3df1 h ILE 29 Ca 0.18 0.00 0.06 0.00 1.00 0.00 0.00 64.86 66.10 3df1 h ILE 29 Cb 0.27 0.00 -0.05 0.00 -0.74 0.00 0.00 36.82 36.30 3df1 h ILE 29 CO -0.34 0.00 0.50 0.74 0.00 0.00 0.00 178.15 179.05 3df1 h THR 30 N -0.79 1.05 -0.89 -0.27 2.02 -0.75 0.12 112.91 113.40 3df1 h THR 30 Ca -0.02 -0.29 0.09 0.00 0.77 0.00 0.00 66.41 66.96 3df1 h THR 30 Cb 0.77 0.13 -0.07 0.00 -1.74 0.00 0.00 68.15 67.23 3df1 h THR 30 CO -0.24 0.16 0.54 1.23 0.37 0.00 0.00 175.52 177.58 3df1 h GLY 31 N 0.85 1.38 -2.21 2.16 0.00 0.32 0.86 103.07 106.43 3df1 h GLY 31 Ca 0.32 -0.38 -0.08 0.00 0.00 0.00 0.00 47.33 47.19 3df1 h GLY 31 CO -0.11 0.20 0.11 0.00 0.00 0.00 0.00 176.54 176.74 3df1 n ALA 32 N -2.36 3.18 -1.83 3.60 0.00 -0.72 -4.80 120.51 117.58 3df1 n ALA 32 Ca 0.14 -0.71 -0.12 0.00 0.00 0.00 0.00 53.44 52.76 3df1 n ALA 32 Cb 0.25 -1.09 -0.03 0.00 0.00 0.00 0.00 19.45 18.59 3df1 n ALA 32 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3df1 n GLU 33 N 0.09 -0.89 -1.69 0.00 -0.58 0.29 -4.80 120.64 113.07 3df1 n GLU 33 Ca 0.13 0.72 -0.31 0.00 -0.42 0.00 0.00 57.16 57.28 3df1 n GLU 33 Cb 0.70 -4.81 0.04 0.00 -0.57 0.00 0.00 31.44 26.80 3df1 n GLU 33 CO 0.00 0.00 0.00 0.20 -0.48 0.00 0.00 177.13 176.85 3df1 s GLY 34 N -2.65 1.79 -0.13 0.62 0.00 0.34 -4.95 107.32 102.35 3df1 s GLY 34 Ca 0.00 0.18 0.02 0.00 0.00 0.00 0.00 44.72 44.91 3df1 s GLY 34 CO 0.00 0.49 -0.17 0.54 0.00 0.00 0.00 173.10 173.95 3df1 s LYS 35 N -4.77 2.53 -0.32 2.90 3.01 -1.13 -4.33 119.74 117.63 3df1 s LYS 35 Ca 0.60 -0.67 -0.14 0.00 -1.01 0.00 0.00 55.97 54.75 3df1 s LYS 35 Cb -0.15 -2.14 -0.02 0.00 -1.01 0.00 0.00 37.83 34.51 3df1 s LYS 35 CO 0.50 -0.09 0.31 0.42 0.51 0.00 0.00 175.35 177.00 3df1 s ILE 36 N 1.04 5.22 -2.49 2.17 1.09 -1.26 0.87 121.20 127.84 3df1 s ILE 36 Ca -0.04 0.07 0.21 0.00 -1.10 0.00 0.00 60.65 59.79 3df1 s ILE 36 Cb -0.15 -3.73 0.13 0.00 -1.06 0.00 0.00 42.46 37.65 3df1 s ILE 36 CO -0.04 0.01 1.14 1.41 -0.10 0.00 0.00 174.94 177.36 3df1 n HIS 37 N 5.26 0.00 -3.59 3.97 8.25 -1.25 -5.00 115.22 122.86 3df1 n HIS 37 Ca -0.11 0.00 -0.05 0.00 -0.26 0.00 0.00 57.72 57.30 3df1 n HIS 37 Cb 0.50 0.00 -0.02 0.00 1.12 0.00 0.00 29.99 31.59 3df1 n HIS 37 CO 0.00 0.00 0.00 0.50 0.64 0.00 0.00 176.34 177.48 3df1 s ARG 38 N -1.86 0.62 -0.33 -0.41 3.52 -1.24 -4.25 118.95 115.00 3df1 s ARG 38 Ca 0.23 -0.27 -0.05 0.00 -0.13 0.00 0.00 55.73 55.51 3df1 s ARG 38 Cb 0.17 0.26 0.19 0.00 -1.56 0.00 0.00 34.95 34.01 3df1 s ARG 38 CO 0.31 -0.27 0.92 -1.17 -0.81 0.00 0.00 175.30 174.28 3df1 s LEU 39 N -2.50 -0.70 0.00 -0.88 1.98 -1.26 -4.43 118.68 110.89 3df1 s LEU 39 Ca 0.09 -0.20 0.00 0.00 -2.89 0.00 0.00 54.13 51.13 3df1 s LEU 39 Cb -0.00 1.08 0.00 0.00 0.66 0.00 0.00 46.19 47.93 3df1 s LEU 39 CO -0.05 -0.10 0.00 -0.62 -1.89 0.00 0.00 176.35 173.69 3df1 n GLU 40 N 4.36 1.57 0.00 1.98 -0.58 -1.25 -4.88 120.64 121.83 3df1 n GLU 40 Ca 0.08 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.82 3df1 n GLU 40 Cb 0.60 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 31.47 3df1 n GLU 40 CO 0.00 0.00 0.00 -3.47 -0.48 0.00 0.00 177.13 173.18 3df1 n ASP 41 N -0.26 0.00 0.00 1.62 2.03 -1.26 -3.71 116.55 114.97 3df1 n ASP 41 Ca 0.00 0.00 0.02 0.00 0.52 0.00 0.00 54.79 55.33 3df1 n ASP 41 Cb 0.00 0.00 0.12 0.00 -0.72 0.00 0.00 41.12 40.52 3df1 n ASP 41 CO 0.00 0.00 0.00 0.79 -1.92 0.00 0.00 177.20 176.07 3df1 n TRP 42 N 0.00 0.00 -3.67 -0.67 7.02 -1.20 -4.93 117.44 113.99 3df1 n TRP 42 Ca 0.00 0.00 0.00 0.00 -1.02 0.00 0.00 57.50 56.48 3df1 n TRP 42 Cb 0.00 -0.09 0.00 0.00 -2.42 0.00 0.00 31.31 28.80 3df1 n TRP 42 CO 0.00 0.00 0.00 0.41 -2.02 0.00 0.00 177.69 176.08 3df1 n GLY 43 N -0.80 -0.07 3.56 6.99 0.00 -1.24 -4.07 105.19 109.57 3df1 n GLY 43 Ca 0.03 -0.78 -0.25 0.00 0.00 0.00 0.00 46.02 45.02 3df1 n GLY 43 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3df1 s ARG 44 N 0.00 2.28 0.09 1.61 3.52 -1.25 -2.84 118.95 122.36 3df1 s ARG 44 Ca 0.00 0.12 0.03 0.00 -0.13 0.00 0.00 55.73 55.75 3df1 s ARG 44 Cb 0.00 -4.88 -0.04 0.00 -1.56 0.00 0.00 34.95 28.47 3df1 s ARG 44 CO 0.00 -3.59 0.08 0.50 -0.81 0.00 0.00 175.30 171.48 3df1 s ARG 45 N 7.59 2.87 0.48 5.12 3.52 -0.28 -4.92 118.95 133.33 3df1 s ARG 45 Ca 0.77 -0.72 -0.23 0.00 -0.13 0.00 0.00 55.73 55.42 3df1 s ARG 45 Cb -0.10 -2.71 -0.07 0.00 -1.56 0.00 0.00 34.95 30.52 3df1 s ARG 45 CO 0.06 0.55 1.30 -1.14 -0.81 0.00 0.00 175.30 175.26 3df1 s GLN 46 N -2.49 3.56 -0.12 5.12 2.00 -1.26 -2.45 119.66 124.02 3df1 s GLN 46 Ca 0.29 2.12 -0.05 0.00 -2.00 0.00 0.00 55.36 55.73 3df1 s GLN 46 Cb -0.12 -2.46 -0.04 0.00 0.80 0.00 0.00 33.01 31.19 3df1 s GLN 46 CO 0.22 -0.82 0.06 -0.51 -0.50 0.00 0.00 175.29 173.74 3df1 s LEU 47 N -3.04 3.87 0.00 3.68 1.43 -0.80 -4.88 118.68 118.94 3df1 s LEU 47 Ca 0.65 0.23 0.00 0.00 -1.03 0.00 0.00 54.13 53.97 3df1 s LEU 47 Cb -0.37 -1.92 0.00 0.00 0.03 0.00 0.00 46.19 43.92 3df1 s LEU 47 CO 0.46 0.34 0.64 0.00 0.23 0.00 0.00 176.35 178.02 3df1 n ALA 48 N 2.40 -0.12 -2.62 4.21 0.00 -1.26 -4.74 120.51 118.37 3df1 n ALA 48 Ca -0.19 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 52.96 3df1 n ALA 48 Cb 0.54 0.03 -0.04 0.00 0.00 0.00 0.00 19.45 19.98 3df1 n ALA 48 CO 0.00 0.00 0.00 1.52 0.00 0.00 0.00 177.50 179.02 3df1 s TYR 49 N -1.54 3.47 -0.79 0.00 1.13 -1.26 -4.98 117.35 113.38 3df1 s TYR 49 Ca 0.00 0.57 -0.23 0.00 -1.41 0.00 0.00 57.07 56.00 3df1 s TYR 49 Cb 0.00 -2.03 -0.16 0.00 -1.10 0.00 0.00 41.96 38.68 3df1 s TYR 49 CO 0.00 0.33 1.91 -0.35 -2.51 0.00 0.00 175.55 174.93 3df1 n PRO 50 N -0.39 1.45 -1.54 -3.49 -0.04 -1.26 -4.88 135.00 124.84 3df1 n PRO 50 Ca -0.02 -1.90 -0.29 0.00 -0.04 0.00 0.00 63.50 61.25 3df1 n PRO 50 Cb 0.53 -3.02 -0.08 0.00 -0.04 0.00 0.00 33.50 30.89 3df1 n PRO 50 CO 0.00 0.00 0.00 1.51 -0.04 0.00 0.00 175.50 176.97 3df1 n ILE 51 N 6.32 -0.04 -3.62 0.52 0.13 -1.26 -2.09 119.36 119.32 3df1 n ILE 51 Ca 0.49 -0.57 -0.24 0.00 -1.10 0.00 0.00 62.75 61.33 3df1 n ILE 51 Cb 0.41 -1.98 0.04 0.00 -0.84 0.00 0.00 39.64 37.28 3df1 n ILE 51 CO 0.00 0.00 0.00 -3.20 2.80 0.00 0.00 176.55 176.15 3df1 n ASN 52 N 15.05 -3.77 -0.94 9.51 5.15 -1.26 -4.67 115.26 134.33 3df1 n ASN 52 Ca 0.47 -0.88 0.04 0.00 -0.60 0.00 0.00 54.58 53.61 3df1 n ASN 52 Cb 0.40 -3.98 -0.01 0.00 -0.53 0.00 0.00 39.78 35.66 3df1 n ASN 52 CO 0.00 0.00 0.00 0.29 1.40 0.00 0.00 177.26 178.95 3df1 n LYS 53 N -4.04 -0.63 -3.29 1.20 4.76 -0.89 -4.96 118.16 110.31 3df1 n LYS 53 Ca -0.18 0.42 -0.29 0.00 -2.87 0.00 0.00 58.31 55.39 3df1 n LYS 53 Cb 0.63 -0.77 0.03 0.00 -1.84 0.00 0.00 35.03 33.08 3df1 n LYS 53 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 3df1 n LEU 54 N 0.00 -4.36 -1.49 -0.35 7.99 -1.26 -4.71 117.00 112.82 3df1 n LEU 54 Ca 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 56.01 56.06 3df1 n LEU 54 Cb 0.14 -2.22 0.00 0.00 -0.11 0.00 0.00 43.42 41.23 3df1 n LEU 54 CO 0.00 -0.80 0.44 0.00 -1.51 0.00 0.00 177.39 175.52 3df1 n HIS 55 N -0.27 0.00 -3.70 -1.77 1.44 -1.26 -4.58 115.22 105.07 3df1 n HIS 55 Ca -0.02 -0.44 -0.11 0.00 -2.01 0.00 0.00 57.72 55.14 3df1 n HIS 55 Cb 0.61 -0.31 -0.11 0.00 0.12 0.00 0.00 29.99 30.30 3df1 n HIS 55 CO 0.00 0.00 0.00 0.15 -2.81 0.00 0.00 176.34 173.68 3df1 s LYS 56 N 0.78 0.40 0.28 -1.40 3.01 -1.26 -1.91 119.74 119.63 3df1 s LYS 56 Ca 0.00 0.76 0.05 0.00 -1.01 0.00 0.00 55.97 55.77 3df1 s LYS 56 Cb 0.00 0.00 -0.02 0.00 -1.01 0.00 0.00 37.83 36.80 3df1 s LYS 56 CO 0.00 -0.15 0.19 0.00 0.51 0.00 0.00 175.35 175.90 3df1 n ALA 57 N 4.11 0.53 -3.88 5.17 0.00 -1.03 -4.10 120.51 121.31 3df1 n ALA 57 Ca -0.22 -1.57 -0.30 0.00 0.00 0.00 0.00 53.44 51.35 3df1 n ALA 57 Cb 0.55 1.20 -0.16 0.00 0.00 0.00 0.00 19.45 21.05 3df1 n ALA 57 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.50 175.92 3df1 s HIS 58 N -2.98 2.25 0.59 0.00 2.46 -0.36 -1.12 115.29 116.13 3df1 s HIS 58 Ca 0.27 -1.79 -0.03 0.00 0.47 0.00 0.00 55.06 53.98 3df1 s HIS 58 Cb 0.01 -1.70 0.03 0.00 -0.13 0.00 0.00 32.58 30.79 3df1 s HIS 58 CO 0.19 -0.80 0.87 0.71 -2.47 0.00 0.00 174.74 173.24 3df1 s TYR 59 N 1.44 3.03 -0.04 3.88 1.51 -1.13 0.29 117.35 126.33 3df1 s TYR 59 Ca -0.00 0.34 -0.29 0.00 -1.01 0.00 0.00 57.07 56.11 3df1 s TYR 59 Cb -0.18 -2.82 0.09 0.00 -0.11 0.00 0.00 41.96 38.94 3df1 s TYR 59 CO -0.10 -0.95 0.79 0.14 -1.11 0.00 0.00 175.55 174.31 3df1 s VAL 60 N -2.94 0.00 0.37 0.71 -7.23 -1.21 -3.21 120.40 106.89 3df1 s VAL 60 Ca 0.56 0.00 0.08 0.00 -1.81 0.00 0.00 61.98 60.81 3df1 s VAL 60 Cb -0.10 -1.00 -0.06 0.00 0.56 0.00 0.00 36.38 35.78 3df1 s VAL 60 CO 0.42 0.00 0.06 -0.76 -0.31 0.00 0.00 175.10 174.51 3df1 s LEU 61 N -1.61 3.00 0.00 1.32 2.01 -1.24 -2.93 118.68 119.23 3df1 s LEU 61 Ca -0.04 -1.09 0.00 0.00 0.01 0.00 0.00 54.13 53.01 3df1 s LEU 61 Cb -0.00 -1.29 0.00 0.00 0.01 0.00 0.00 46.19 44.91 3df1 s LEU 61 CO 0.01 -0.36 0.00 0.23 1.01 0.00 0.00 176.35 177.24 3df1 n MET 62 N -1.03 0.00 -3.61 1.70 2.81 -0.58 -3.85 117.12 112.55 3df1 n MET 62 Ca -0.03 0.00 -0.21 0.00 -1.81 0.00 0.00 57.70 55.65 3df1 n MET 62 Cb 0.64 0.00 0.06 0.00 -0.71 0.00 0.00 33.22 33.21 3df1 n MET 62 CO 0.00 0.00 0.00 0.09 1.51 0.00 0.00 175.97 177.57 3df1 n ASN 63 N -1.70 -2.44 -2.13 7.83 4.13 -0.95 -3.70 115.26 116.30 3df1 n ASN 63 Ca 0.00 -0.71 -0.02 0.00 1.68 0.00 0.00 54.58 55.53 3df1 n ASN 63 Cb 0.00 -4.55 0.01 0.00 -1.54 0.00 0.00 39.78 33.71 3df1 n ASN 63 CO 0.00 0.00 0.00 0.52 0.28 0.00 0.00 177.26 178.06 3df1 n VAL 64 N -4.35 0.00 -3.19 2.41 0.31 -1.07 -3.79 118.33 108.65 3df1 n VAL 64 Ca -0.23 -0.07 -0.18 0.00 -0.01 0.00 0.00 64.34 63.85 3df1 n VAL 64 Cb 0.65 -1.95 -0.03 0.00 -0.91 0.00 0.00 33.84 31.60 3df1 n VAL 64 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72 3df1 n GLU 65 N -1.18 0.95 -4.13 5.55 2.13 0.25 -1.21 120.64 123.00 3df1 n GLU 65 Ca 0.01 -3.35 -0.23 0.00 0.66 0.00 0.00 57.16 54.25 3df1 n GLU 65 Cb 0.04 -1.65 -0.05 0.00 0.27 0.00 0.00 31.44 30.04 3df1 n GLU 65 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 3df1 s ALA 66 N -2.28 3.53 0.32 4.31 0.00 -1.09 -2.83 121.76 123.72 3df1 s ALA 66 Ca 0.39 -1.38 -0.29 0.00 0.00 0.00 0.00 51.96 50.68 3df1 s ALA 66 Cb 0.33 -1.26 -0.10 0.00 0.00 0.00 0.00 23.12 22.09 3df1 s ALA 66 CO -0.08 0.33 1.37 -1.25 0.00 0.00 0.00 175.76 176.12 3df1 s PRO 67 N -3.61 4.29 0.51 0.00 0.04 -1.26 -3.67 135.00 131.31 3df1 s PRO 67 Ca 0.32 2.30 0.39 0.00 0.04 0.00 0.00 61.00 64.05 3df1 s PRO 67 Cb -0.08 -3.06 1.57 0.00 0.04 0.00 0.00 34.50 32.96 3df1 s PRO 67 CO 0.24 -0.30 1.66 -0.56 0.04 0.00 0.00 177.00 178.08 3df1 h GLN 68 N 3.65 0.05 -0.05 4.56 -0.00 -1.98 -0.35 115.11 120.98 3df1 h GLN 68 Ca -0.49 -0.00 0.04 0.00 -0.00 0.00 0.00 58.65 58.20 3df1 h GLN 68 Cb 1.23 -0.01 -0.06 0.00 -0.00 0.00 0.00 27.48 28.64 3df1 h GLN 68 CO 0.68 0.03 -0.32 1.49 -0.00 0.00 0.00 178.83 180.71 3df1 h GLU 69 N 0.05 -0.42 0.10 0.06 4.81 -2.01 -2.34 114.58 114.83 3df1 h GLU 69 Ca 0.79 0.03 -0.00 0.00 -0.13 0.00 0.00 59.36 60.05 3df1 h GLU 69 Cb 2.92 0.10 0.00 0.00 0.63 0.00 0.00 28.75 32.40 3df1 h GLU 69 CO -0.15 -0.28 -0.05 -0.39 -0.73 0.00 0.00 179.01 177.42 3df1 h VAL 70 N -0.44 1.12 -1.06 0.32 -1.51 -1.42 -3.07 116.25 110.18 3df1 h VAL 70 Ca 0.07 -0.97 0.28 0.00 -1.23 0.00 0.00 66.70 64.86 3df1 h VAL 70 Cb 0.55 1.72 -0.08 0.00 -2.13 0.00 0.00 31.29 31.35 3df1 h VAL 70 CO -0.30 0.23 0.71 0.16 -1.23 0.00 0.00 177.57 177.14 3df1 h ILE 71 N -0.59 0.50 -0.26 7.19 3.07 -1.55 0.52 117.51 126.38 3df1 h ILE 71 Ca -0.01 -0.09 -0.01 0.00 1.55 0.00 0.00 64.86 66.29 3df1 h ILE 71 Cb 0.48 0.20 -0.01 0.00 -0.27 0.00 0.00 36.82 37.22 3df1 h ILE 71 CO 0.02 0.05 0.12 -0.78 -1.05 0.00 0.00 178.15 176.51 3df1 h ASP 72 N 0.27 0.35 -0.03 2.16 3.58 -1.36 0.97 116.42 122.36 3df1 h ASP 72 Ca 0.58 -0.14 0.01 0.00 0.42 0.00 0.00 57.03 57.89 3df1 h ASP 72 Cb 1.71 -0.09 -0.00 0.00 1.72 0.00 0.00 39.33 42.67 3df1 h ASP 72 CO -0.21 0.39 0.09 -0.33 -2.88 0.00 0.00 179.24 176.30 3df1 h GLU 73 N 0.28 0.00 0.04 0.28 5.08 0.11 -2.02 114.58 118.36 3df1 h GLU 73 Ca 0.09 0.00 -0.31 0.00 -1.00 0.00 0.00 59.36 58.14 3df1 h GLU 73 Cb 0.14 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.36 3df1 h GLU 73 CO -0.01 0.00 -1.72 -0.11 -1.00 0.00 0.00 179.01 176.17 3df1 n LEU 74 N -3.29 2.20 -0.40 1.33 7.94 -0.30 -3.69 117.00 120.79 3df1 n LEU 74 Ca -0.02 0.31 0.39 0.00 -1.11 0.00 0.00 56.01 55.58 3df1 n LEU 74 Cb 0.16 -1.00 0.73 0.00 0.53 0.00 0.00 43.42 43.84 3df1 n LEU 74 CO 0.21 0.54 1.36 -0.33 -1.11 0.00 0.00 177.39 178.06 3df1 h GLU 75 N -0.58 0.00 0.12 1.96 5.08 0.17 0.25 114.58 121.58 3df1 h GLU 75 Ca -0.43 0.00 -0.29 0.00 -1.00 0.00 0.00 59.36 57.64 3df1 h GLU 75 Cb 1.62 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.87 3df1 h GLU 75 CO -0.13 0.00 -1.48 1.79 -1.00 0.00 0.00 179.01 178.19 3df1 h THR 76 N 0.00 1.00 -0.99 1.13 1.35 -1.68 -3.36 112.91 110.35 3df1 h THR 76 Ca 0.65 -2.41 0.25 0.00 -0.55 0.00 0.00 66.41 64.35 3df1 h THR 76 Cb 2.78 2.70 -0.13 0.00 -1.73 0.00 0.00 68.15 71.78 3df1 h THR 76 CO -0.01 0.73 0.56 0.71 -0.25 0.00 0.00 175.52 177.27 3df1 h THR 77 N -0.24 0.50 -0.79 6.82 1.35 -0.59 0.34 112.91 120.31 3df1 h THR 77 Ca -0.32 -0.18 0.02 0.00 -0.55 0.00 0.00 66.41 65.39 3df1 h THR 77 Cb 1.81 -0.07 -0.04 0.00 -1.73 0.00 0.00 68.15 68.11 3df1 h THR 77 CO 0.07 0.10 0.51 -0.26 -0.25 0.00 0.00 175.52 175.69 3df1 h PHE 78 N 0.53 0.95 0.00 4.73 -1.00 -1.63 -1.72 116.94 118.80 3df1 h PHE 78 Ca 0.64 0.02 -0.06 0.00 2.81 0.00 0.00 57.97 61.38 3df1 h PHE 78 Cb 1.25 -0.32 -0.01 0.00 3.61 0.00 0.00 35.95 40.48 3df1 h PHE 78 CO -0.02 0.56 -0.31 0.00 -1.61 0.00 0.00 178.31 176.93 3df1 h ARG 79 N 1.00 0.00 -2.23 1.51 2.47 -0.51 -3.17 114.38 113.45 3df1 h ARG 79 Ca 0.31 0.00 -0.72 0.00 -1.26 0.00 0.00 59.98 58.30 3df1 h ARG 79 Cb -0.03 0.00 -0.33 0.00 -1.65 0.00 0.00 29.97 27.96 3df1 h ARG 79 CO -0.10 0.31 0.40 1.19 0.56 0.00 0.00 179.97 182.33 3df1 n PHE 80 N -4.07 3.26 -2.73 3.04 3.72 -0.65 -4.73 117.46 115.30 3df1 n PHE 80 Ca -0.02 -3.08 -0.04 0.00 -0.05 0.00 0.00 57.45 54.26 3df1 n PHE 80 Cb 0.36 -0.92 0.02 0.00 -0.94 0.00 0.00 39.48 38.00 3df1 n PHE 80 CO 0.00 0.00 0.00 -1.71 -0.05 0.00 0.00 176.76 175.00 3df1 n ASN 81 N -0.16 -2.80 -0.25 4.37 2.85 -1.18 -4.91 115.26 113.19 3df1 n ASN 81 Ca 0.41 -2.35 0.24 0.00 -0.11 0.00 0.00 54.58 52.78 3df1 n ASN 81 Cb 0.32 1.44 0.45 0.00 1.24 0.00 0.00 39.78 43.22 3df1 n ASN 81 CO 0.00 0.00 0.00 0.47 -2.11 0.00 0.00 177.26 175.62 3df1 n ASP 82 N 2.72 0.26 -0.29 1.20 9.92 -1.26 -0.14 116.55 128.95 3df1 n ASP 82 Ca 0.15 1.28 0.11 0.00 -0.53 0.00 0.00 54.79 55.80 3df1 n ASP 82 Cb 0.59 -0.62 0.26 0.00 -0.64 0.00 0.00 41.12 40.72 3df1 n ASP 82 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 3df1 h ALA 83 N 1.54 1.16 -2.48 2.24 0.00 -1.95 -3.41 119.26 116.36 3df1 h ALA 83 Ca 0.65 0.24 -0.53 0.00 0.00 0.00 0.00 54.91 55.27 3df1 h ALA 83 Cb 1.71 0.36 -0.02 0.00 0.00 0.00 0.00 17.79 19.84 3df1 h ALA 83 CO -0.60 -0.47 -0.09 0.54 0.00 0.00 0.00 179.25 178.64 3df1 s VAL 84 N -5.98 4.92 0.00 0.00 0.11 0.80 -0.54 120.40 119.71 3df1 s VAL 84 Ca -0.12 0.44 0.00 0.00 -2.93 0.00 0.00 61.98 59.37 3df1 s VAL 84 Cb 0.25 -3.64 0.00 0.00 -1.53 0.00 0.00 36.38 31.46 3df1 s VAL 84 CO 0.77 -0.15 0.00 -0.38 -3.33 0.00 0.00 175.10 172.01 3df1 n ILE 85 N -0.35 0.00 -1.57 7.04 5.41 -0.61 -4.85 119.36 124.43 3df1 n ILE 85 Ca 0.00 0.00 -0.50 0.00 1.00 0.00 0.00 62.75 63.25 3df1 n ILE 85 Cb 0.53 0.00 -0.05 0.00 -0.71 0.00 0.00 39.64 39.41 3df1 n ILE 85 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 3df1 n ARG 86 N 0.00 1.06 -4.24 0.38 1.74 -1.26 -4.79 116.66 109.55 3df1 n ARG 86 Ca 0.00 0.38 -0.20 0.00 -0.77 0.00 0.00 57.85 57.26 3df1 n ARG 86 Cb 0.00 -1.90 -0.16 0.00 -1.02 0.00 0.00 32.46 29.38 3df1 n ARG 86 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 3df1 s SER 87 N 0.10 1.01 0.33 0.55 0.15 -1.26 -2.99 113.70 111.59 3df1 s SER 87 Ca 0.77 -0.15 0.07 0.00 0.70 0.00 0.00 55.95 57.34 3df1 s SER 87 Cb -0.91 -0.45 -0.06 0.00 -1.71 0.00 0.00 66.02 62.89 3df1 s SER 87 CO 0.51 -0.02 -0.03 -0.32 1.20 0.00 0.00 173.24 174.58 3df1 s MET 88 N 0.73 1.71 -0.30 5.44 1.75 -1.19 -5.04 119.30 122.40 3df1 s MET 88 Ca -0.10 -1.91 -0.11 0.00 -1.25 0.00 0.00 55.69 52.32 3df1 s MET 88 Cb -0.13 -1.31 0.18 0.00 2.84 0.00 0.00 34.83 36.40 3df1 s MET 88 CO 0.01 -0.00 0.93 0.54 -0.65 0.00 0.00 175.02 175.85 3df1 s VAL 89 N -2.92 -0.53 0.58 10.11 0.11 -1.26 -2.92 120.40 123.57 3df1 s VAL 89 Ca 0.33 0.00 0.04 0.00 -2.93 0.00 0.00 61.98 59.42 3df1 s VAL 89 Cb 0.06 -1.00 0.07 0.00 -1.53 0.00 0.00 36.38 33.98 3df1 s VAL 89 CO 0.15 0.00 0.80 -0.04 -3.33 0.00 0.00 175.10 172.68 3df1 s MET 90 N 2.80 2.29 0.00 1.54 -1.94 -0.53 -4.93 119.30 118.54 3df1 s MET 90 Ca 0.03 -1.21 0.00 0.00 -1.71 0.00 0.00 55.69 52.80 3df1 s MET 90 Cb -0.10 -2.55 0.00 0.00 2.01 0.00 0.00 34.83 34.19 3df1 s MET 90 CO -0.15 -0.87 0.00 2.89 -0.01 0.00 0.00 175.02 176.88 3df1 n ARG 91 N -2.35 1.75 0.00 2.03 1.85 -1.26 -2.53 116.66 116.14 3df1 n ARG 91 Ca 0.12 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.97 3df1 n ARG 91 Cb 0.60 0.00 0.00 0.00 -1.05 0.00 0.00 32.46 32.01 3df1 n ARG 91 CO 0.00 0.00 0.00 2.41 -0.01 0.00 0.00 177.63 180.03 3df1 n THR 92 N 0.00 0.00 -1.79 8.89 -1.04 0.16 -3.68 114.28 116.82 3df1 n THR 92 Ca 0.00 0.72 -0.15 0.00 -2.04 0.00 0.00 64.05 62.58 3df1 n THR 92 Cb 0.00 -1.67 -0.04 0.00 -1.82 0.00 0.00 70.33 66.80 3df1 n THR 92 CO 0.00 0.00 0.00 0.29 -0.64 0.00 0.00 175.07 174.72 3df1 n LYS 93 N -0.24 -1.14 -1.11 -2.82 5.02 -1.26 -4.45 118.16 112.16 3df1 n LYS 93 Ca 0.00 0.93 0.00 0.00 -2.02 0.00 0.00 58.31 57.22 3df1 n LYS 93 Cb 0.00 -5.17 0.00 0.00 -0.02 0.00 0.00 35.03 29.84 3df1 n LYS 93 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 3df1 n HIS 94 N -3.14 -1.72 -0.73 2.13 8.25 -1.26 -4.80 115.22 113.95 3df1 n HIS 94 Ca -0.17 1.04 -0.30 0.00 -0.26 0.00 0.00 57.72 58.03 3df1 n HIS 94 Cb 0.56 -2.60 -0.07 0.00 1.12 0.00 0.00 29.99 29.00 3df1 n HIS 94 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3df1 n ALA 95 N 0.66 0.13 -2.07 -1.41 0.00 -1.26 -4.89 120.51 111.67 3df1 n ALA 95 Ca 0.00 0.04 -0.33 0.00 0.00 0.00 0.00 53.44 53.14 3df1 n ALA 95 Cb 0.00 -1.17 -0.06 0.00 0.00 0.00 0.00 19.45 18.21 3df1 n ALA 95 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 3df1 s VAL 96 N 3.74 4.60 0.10 0.00 1.01 -1.26 -5.08 120.40 123.51 3df1 s VAL 96 Ca 0.69 1.12 -0.04 0.00 0.00 0.00 0.00 61.98 63.75 3df1 s VAL 96 Cb -0.79 -3.67 -0.03 0.00 0.00 0.00 0.00 36.38 31.89 3df1 s VAL 96 CO 0.34 -0.12 0.10 -0.89 0.00 0.00 0.00 175.10 174.53 3df1 s THR 97 N -1.92 0.14 0.00 3.92 2.01 -1.26 -4.42 115.64 114.11 3df1 s THR 97 Ca 0.53 -1.63 0.00 0.00 0.31 0.00 0.00 61.69 60.91 3df1 s THR 97 Cb -0.12 -1.69 0.00 0.00 0.01 0.00 0.00 72.50 70.70 3df1 s THR 97 CO 0.18 -0.64 0.00 -1.84 -0.69 0.00 0.00 174.62 171.62 3df1 n GLU 98 N -0.04 0.00 -1.05 4.92 0.00 -1.26 -4.90 120.64 118.31 3df1 n GLU 98 Ca -0.11 0.00 0.14 0.00 0.00 0.00 0.00 57.16 57.20 3df1 n GLU 98 Cb 0.62 0.00 -0.04 0.00 0.00 0.00 0.00 31.44 32.03 3df1 n GLU 98 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 3df1 n ALA 99 N 0.77 -3.01 -0.76 -1.84 0.00 -1.26 -5.07 120.51 109.35 3df1 n ALA 99 Ca 0.00 0.33 0.00 0.00 0.00 0.00 0.00 53.44 53.77 3df1 n ALA 99 Cb 0.00 -1.01 0.00 0.00 0.00 0.00 0.00 19.45 18.44 3df1 n ALA 99 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93