#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dac s GLN 23 N 0.00 3.54 0.07 -0.78 -0.21 -1.26 -4.02 119.66 117.01 3dac s GLN 23 Ca 0.00 -0.15 0.03 0.00 0.02 0.00 0.00 55.36 55.25 3dac s GLN 23 Cb 0.00 -3.06 -0.03 0.00 1.00 0.00 0.00 33.01 30.92 3dac s GLN 23 CO 0.00 0.64 -0.08 0.14 -2.12 0.00 0.00 175.29 173.86 3dac s VAL 24 N -1.35 0.70 -0.28 1.09 -7.23 0.18 -1.89 120.40 111.63 3dac s VAL 24 Ca 0.29 -1.47 0.03 0.00 -1.81 0.00 0.00 61.98 59.02 3dac s VAL 24 Cb -0.13 -1.11 0.07 0.00 0.56 0.00 0.00 36.38 35.76 3dac s VAL 24 CO 0.18 -0.56 -0.06 -2.28 -0.31 0.00 0.00 175.10 172.07 3dac s HIS 25 N -2.27 3.38 0.37 2.82 2.46 0.40 -1.19 115.29 121.27 3dac s HIS 25 Ca 0.00 -2.44 -0.27 0.00 0.47 0.00 0.00 55.06 52.83 3dac s HIS 25 Cb -0.04 -2.18 -0.09 0.00 -0.13 0.00 0.00 32.58 30.13 3dac s HIS 25 CO -0.01 -0.89 1.28 -2.14 -2.47 0.00 0.00 174.74 170.51 3dac s PRO 26 N 1.07 4.16 0.74 2.88 0.02 -1.26 -1.26 135.00 141.35 3dac s PRO 26 Ca -0.04 2.13 -0.13 0.00 0.02 0.00 0.00 61.00 62.97 3dac s PRO 26 Cb -0.20 -2.89 0.04 0.00 0.02 0.00 0.00 34.50 31.48 3dac s PRO 26 CO -0.05 -0.32 1.14 1.03 -0.33 0.00 0.00 177.00 178.46 3dac s ARG 27 N -2.04 2.25 0.24 5.54 0.52 0.61 -4.62 118.95 121.44 3dac s ARG 27 Ca 0.53 1.46 -0.15 0.00 -0.52 0.00 0.00 55.73 57.05 3dac s ARG 27 Cb -0.38 -1.88 0.29 0.00 0.52 0.00 0.00 34.95 33.51 3dac s ARG 27 CO 0.49 -1.69 1.57 0.00 0.02 0.00 0.00 175.30 175.69 3dac h ALA 28 N -0.59 0.30 -0.25 2.13 0.00 -1.95 -0.59 119.26 118.32 3dac h ALA 28 Ca -0.46 0.29 -0.07 0.00 0.00 0.00 0.00 54.91 54.67 3dac h ALA 28 Cb 1.26 0.85 -0.01 0.00 0.00 0.00 0.00 17.79 19.88 3dac h ALA 28 CO 0.51 -0.54 -0.16 -1.35 0.00 0.00 0.00 179.25 177.70 3dac h PRO 29 N -0.03 0.42 -0.19 0.00 0.11 -1.96 -1.30 132.00 129.06 3dac h PRO 29 Ca 0.36 -0.13 -0.13 0.00 0.11 0.00 0.00 66.00 66.21 3dac h PRO 29 Cb 0.62 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 31.69 3dac h PRO 29 CO -0.92 0.58 -0.40 1.25 -0.21 0.00 0.00 178.00 178.30 3dac h LEU 30 N 0.39 0.67 -1.33 2.35 5.85 -1.64 -3.19 115.31 118.41 3dac h LEU 30 Ca 0.07 -0.56 0.07 0.00 0.84 0.00 0.00 57.88 58.31 3dac h LEU 30 Cb 0.52 -0.19 -0.05 0.00 0.37 0.00 0.00 40.66 41.30 3dac h LEU 30 CO 0.03 1.11 0.51 0.25 -0.34 0.00 0.00 178.44 180.00 3dac h LEU 31 N 0.27 0.70 -0.42 2.25 5.85 -0.71 -1.53 115.31 121.72 3dac h LEU 31 Ca 0.00 0.01 0.02 0.00 0.84 0.00 0.00 57.88 58.75 3dac h LEU 31 Cb 1.00 -0.14 -0.03 0.00 0.37 0.00 0.00 40.66 41.87 3dac h LEU 31 CO 0.09 0.44 0.25 1.56 -0.34 0.00 0.00 178.44 180.44 3dac h GLN 32 N 0.79 0.49 -0.41 1.25 4.20 -1.24 -0.98 115.11 119.22 3dac h GLN 32 Ca 0.34 -0.03 -0.00 0.00 0.06 0.00 0.00 58.65 59.02 3dac h GLN 32 Cb 0.30 -0.11 -0.02 0.00 0.30 0.00 0.00 27.48 27.95 3dac h GLN 32 CO -0.12 0.33 0.24 0.82 -0.67 0.00 0.00 178.83 179.42 3dac h ILE 33 N 0.51 1.14 -0.61 2.54 2.04 -1.36 -1.75 117.51 120.02 3dac h ILE 33 Ca 0.17 -0.33 -0.05 0.00 1.00 0.00 0.00 64.86 65.65 3dac h ILE 33 Cb 0.00 0.62 -0.03 0.00 -0.74 0.00 0.00 36.82 36.68 3dac h ILE 33 CO -0.07 0.14 0.19 -0.07 0.00 0.00 0.00 178.15 178.34 3dac h LEU 34 N 0.53 0.86 -0.82 1.44 3.38 -1.01 -2.40 115.31 117.30 3dac h LEU 34 Ca 0.15 -0.14 -0.09 0.00 0.09 0.00 0.00 57.88 57.89 3dac h LEU 34 Cb 0.02 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.53 3dac h LEU 34 CO -0.03 0.80 -0.04 0.11 0.09 0.00 0.00 178.44 179.38 3dac h LYS 35 N 0.90 0.85 -0.66 1.13 1.57 -0.90 -1.27 116.57 118.19 3dac h LYS 35 Ca 0.20 -0.26 0.07 0.00 -1.87 0.00 0.00 60.65 58.80 3dac h LYS 35 Cb 0.26 -0.08 -0.06 0.00 0.08 0.00 0.00 32.23 32.42 3dac h LYS 35 CO -0.01 0.87 0.34 0.28 -0.57 0.00 0.00 179.45 180.36 3dac h VAL 36 N 0.78 0.91 0.00 0.50 2.07 -0.92 -2.11 116.25 117.48 3dac h VAL 36 Ca 0.14 -0.21 0.00 0.00 0.82 0.00 0.00 66.70 67.45 3dac h VAL 36 Cb 0.52 0.24 0.00 0.00 -1.52 0.00 0.00 31.29 30.54 3dac h VAL 36 CO 0.03 0.11 0.00 0.00 0.02 0.00 0.00 177.57 177.73 3dac n ALA 37 N -2.38 2.18 0.00 1.67 0.00 -0.70 -4.83 120.51 116.46 3dac n ALA 37 Ca 0.09 -0.12 0.00 0.00 0.00 0.00 0.00 53.44 53.41 3dac n ALA 37 Cb 0.21 -1.31 0.00 0.00 0.00 0.00 0.00 19.45 18.35 3dac n ALA 37 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3dac n GLY 38 N 0.20 0.80 3.73 0.00 0.00 -0.79 -4.81 105.19 104.32 3dac n GLY 38 Ca 0.14 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.74 3dac n GLY 38 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3dac s ALA 39 N -2.00 3.52 -0.79 4.61 0.00 -0.56 -4.91 121.76 121.62 3dac s ALA 39 Ca 0.00 1.08 0.13 0.00 0.00 0.00 0.00 51.96 53.17 3dac s ALA 39 Cb 0.00 -3.48 -0.10 0.00 0.00 0.00 0.00 23.12 19.54 3dac s ALA 39 CO 0.00 -0.52 0.61 1.04 0.00 0.00 0.00 175.76 176.88 3dac n GLN 40 N 2.78 2.52 -3.26 0.00 6.02 -1.26 -4.38 117.38 119.80 3dac n GLN 40 Ca 0.06 -0.22 -0.20 0.00 -0.01 0.00 0.00 57.00 56.64 3dac n GLN 40 Cb 0.43 -1.13 0.00 0.00 1.02 0.00 0.00 30.24 30.57 3dac n GLN 40 CO 0.00 0.00 0.00 -1.21 -1.01 0.00 0.00 177.06 174.84 3dac s GLU 41 N -2.04 3.03 -0.01 -1.09 2.02 -1.26 -5.03 118.70 114.32 3dac s GLU 41 Ca 0.07 -0.92 0.12 0.00 0.02 0.00 0.00 54.97 54.26 3dac s GLU 41 Cb 0.10 -2.74 -0.18 0.00 0.10 0.00 0.00 34.13 31.41 3dac s GLU 41 CO 0.47 -0.10 0.29 0.39 0.02 0.00 0.00 175.26 176.33 3dac n GLU 42 N -1.80 0.66 -5.02 1.61 1.02 -1.26 -4.98 120.64 110.87 3dac n GLU 42 Ca 0.02 -0.10 -0.32 0.00 -0.02 0.00 0.00 57.16 56.74 3dac n GLU 42 Cb 0.58 -1.27 -0.14 0.00 -0.02 0.00 0.00 31.44 30.59 3dac n GLU 42 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 3dac s VAL 43 N -2.77 2.57 0.13 2.62 1.01 -1.26 -4.09 120.40 118.60 3dac s VAL 43 Ca -0.04 -0.99 -0.04 0.00 0.00 0.00 0.00 61.98 60.92 3dac s VAL 43 Cb 0.08 -1.98 -0.03 0.00 0.00 0.00 0.00 36.38 34.45 3dac s VAL 43 CO 0.51 0.53 0.12 -0.36 0.00 0.00 0.00 175.10 175.90 3dac s PHE 44 N -0.72 0.66 0.51 5.22 0.08 -0.33 -4.96 117.98 118.43 3dac s PHE 44 Ca 0.11 -1.05 -0.04 0.00 0.12 0.00 0.00 56.93 56.07 3dac s PHE 44 Cb -0.10 -0.33 -0.02 0.00 -0.57 0.00 0.00 43.02 42.00 3dac s PHE 44 CO 0.01 -0.56 0.79 0.95 -0.10 0.00 0.00 175.22 176.31 3dac s THR 45 N -4.00 4.33 0.33 0.64 -4.23 -1.26 0.49 115.64 111.94 3dac s THR 45 Ca 0.19 -0.03 0.01 0.00 -1.18 0.00 0.00 61.69 60.68 3dac s THR 45 Cb 0.06 -3.66 0.25 0.00 1.34 0.00 0.00 72.50 70.50 3dac s THR 45 CO -0.01 -0.61 1.98 0.58 -0.54 0.00 0.00 174.62 176.02 3dac h VAL 46 N 0.15 1.18 -0.52 2.29 2.07 -1.96 -1.25 116.25 118.22 3dac h VAL 46 Ca -0.46 -0.37 0.06 0.00 0.82 0.00 0.00 66.70 66.74 3dac h VAL 46 Cb 1.23 0.20 -0.05 0.00 -1.52 0.00 0.00 31.29 31.15 3dac h VAL 46 CO 0.61 0.18 0.23 0.50 0.02 0.00 0.00 177.57 179.11 3dac h LYS 47 N 0.93 0.44 -0.57 1.57 3.64 -1.94 0.29 116.57 120.92 3dac h LYS 47 Ca 0.25 -0.03 -0.08 0.00 -1.27 0.00 0.00 60.65 59.52 3dac h LYS 47 Cb -0.07 -0.10 -0.02 0.00 -0.41 0.00 0.00 32.23 31.63 3dac h LYS 47 CO -0.05 0.29 0.05 0.93 -2.27 0.00 0.00 179.45 178.40 3dac h GLU 48 N 0.45 0.98 -0.58 1.90 5.08 -1.79 -1.07 114.58 119.55 3dac h GLU 48 Ca 0.24 -0.29 -0.01 0.00 -1.00 0.00 0.00 59.36 58.31 3dac h GLU 48 Cb 0.20 -0.10 -0.03 0.00 0.50 0.00 0.00 28.75 29.32 3dac h GLU 48 CO -0.20 0.95 0.34 0.28 -1.00 0.00 0.00 179.01 179.38 3dac h VAL 49 N 0.87 1.18 -0.68 3.13 2.07 -0.76 -1.50 116.25 120.56 3dac h VAL 49 Ca 0.17 -0.43 -0.06 0.00 0.82 0.00 0.00 66.70 67.19 3dac h VAL 49 Cb 0.48 0.41 -0.03 0.00 -1.52 0.00 0.00 31.29 30.63 3dac h VAL 49 CO 0.02 0.19 0.17 0.24 0.02 0.00 0.00 177.57 178.21 3dac h MET 50 N 0.79 1.07 -0.18 1.57 2.86 -0.77 -0.97 114.93 119.29 3dac h MET 50 Ca 0.21 -0.25 0.04 0.00 -2.06 0.00 0.00 59.70 57.64 3dac h MET 50 Cb 0.01 -0.15 -0.04 0.00 0.06 0.00 0.00 31.60 31.48 3dac h MET 50 CO -0.04 0.94 -0.09 1.25 1.06 0.00 0.00 176.91 180.04 3dac h HIS 51 N 1.02 -0.20 -0.26 -0.22 6.17 -0.86 -0.85 115.15 119.95 3dac h HIS 51 Ca 0.21 0.02 -0.12 0.00 0.71 0.00 0.00 60.37 61.19 3dac h HIS 51 Cb 0.35 0.12 -0.01 0.00 2.52 0.00 0.00 27.41 30.39 3dac h HIS 51 CO 0.03 -0.14 -0.35 1.88 0.71 0.00 0.00 177.93 180.06 3dac h TYR 52 N -0.07 0.67 -0.55 5.26 0.05 -0.88 0.37 116.97 121.82 3dac h TYR 52 Ca 0.10 -0.18 -0.01 0.00 0.05 0.00 0.00 58.73 58.69 3dac h TYR 52 Cb 0.21 -0.15 -0.03 0.00 1.01 0.00 0.00 36.73 37.78 3dac h TYR 52 CO -0.24 0.85 0.31 -0.07 -1.05 0.00 0.00 178.16 177.96 3dac h LEU 53 N 0.48 0.69 -0.54 3.88 3.38 -1.06 0.13 115.31 122.28 3dac h LEU 53 Ca 0.05 -0.08 0.05 0.00 0.09 0.00 0.00 57.88 57.99 3dac h LEU 53 Cb 0.83 -0.17 -0.05 0.00 0.09 0.00 0.00 40.66 41.36 3dac h LEU 53 CO 0.07 0.57 0.27 1.23 0.09 0.00 0.00 178.44 180.67 3dac h GLY 54 N 0.75 0.76 1.00 0.83 0.00 -0.83 -1.14 103.07 104.44 3dac h GLY 54 Ca 0.20 -0.18 -0.01 0.00 0.00 0.00 0.00 47.33 47.34 3dac h GLY 54 CO -0.03 0.11 0.42 1.46 0.00 0.00 0.00 176.54 178.49 3dac h GLN 55 N 0.52 0.96 -0.15 4.80 1.08 -0.60 -1.08 115.11 120.64 3dac h GLN 55 Ca 0.24 -0.09 -0.01 0.00 -1.45 0.00 0.00 58.65 57.34 3dac h GLN 55 Cb 0.15 -0.20 -0.01 0.00 -0.05 0.00 0.00 27.48 27.38 3dac h GLN 55 CO -0.17 0.69 0.07 -0.92 -0.95 0.00 0.00 178.83 177.56 3dac h TYR 56 N 0.96 0.22 -0.58 2.96 3.20 -0.67 0.20 116.97 123.25 3dac h TYR 56 Ca 0.25 -0.01 -0.02 0.00 3.14 0.00 0.00 58.73 62.10 3dac h TYR 56 Cb -0.02 -0.07 -0.03 0.00 1.54 0.00 0.00 36.73 38.16 3dac h TYR 56 CO -0.01 0.25 0.30 0.82 -1.64 0.00 0.00 178.16 177.89 3dac h ILE 57 N 0.12 1.20 -0.07 1.81 2.04 -0.99 -1.39 117.51 120.23 3dac h ILE 57 Ca 0.05 -0.53 -0.00 0.00 1.00 0.00 0.00 64.86 65.38 3dac h ILE 57 Cb 0.12 0.48 -0.00 0.00 -0.74 0.00 0.00 36.82 36.67 3dac h ILE 57 CO -0.01 0.22 0.02 -0.03 0.00 0.00 0.00 178.15 178.36 3dac h MET 58 N 0.79 0.11 -0.12 2.37 4.05 -1.00 -0.08 114.93 121.04 3dac h MET 58 Ca 0.20 -0.02 -0.13 0.00 -0.28 0.00 0.00 59.70 59.48 3dac h MET 58 Cb 0.08 -0.02 -0.01 0.00 -0.80 0.00 0.00 31.60 30.85 3dac h MET 58 CO -0.03 0.26 -0.47 0.00 0.23 0.00 0.00 176.91 176.89 3dac h MET 59 N -0.06 0.31 -0.00 0.39 -0.00 -0.44 -1.96 114.93 113.16 3dac h MET 59 Ca 0.02 -0.17 0.00 0.00 -0.00 0.00 0.00 59.70 59.55 3dac h MET 59 Cb 0.19 0.01 0.00 0.00 -0.00 0.00 0.00 31.60 31.80 3dac h MET 59 CO -0.00 0.72 -0.12 1.63 -0.00 0.00 0.00 176.91 179.14 3dac n LYS 60 N -3.98 0.57 -3.64 -0.10 4.76 -0.54 -4.97 118.16 110.26 3dac n LYS 60 Ca -0.02 -0.19 -0.21 0.00 -2.87 0.00 0.00 58.31 55.02 3dac n LYS 60 Cb 0.53 -1.50 0.05 0.00 -1.84 0.00 0.00 35.03 32.28 3dac n LYS 60 CO 0.00 0.00 0.00 1.04 -1.37 0.00 0.00 177.40 177.07 3dac n GLN 61 N -1.05 -5.67 0.17 1.97 6.02 -0.16 -4.90 117.38 113.75 3dac n GLN 61 Ca 0.13 0.69 0.12 0.00 -0.01 0.00 0.00 57.00 57.94 3dac n GLN 61 Cb 0.29 -5.45 0.22 0.00 1.02 0.00 0.00 30.24 26.31 3dac n GLN 61 CO 0.00 0.00 0.00 -0.07 -1.01 0.00 0.00 177.06 175.98 3dac h LEU 62 N -1.96 0.00 -9.97 1.08 3.38 -1.52 -3.46 115.31 102.85 3dac h LEU 62 Ca -0.60 -0.01 -0.51 0.00 0.09 0.00 0.00 57.88 56.85 3dac h LEU 62 Cb 1.36 0.00 0.06 0.00 0.09 0.00 0.00 40.66 42.16 3dac h LEU 62 CO 0.56 0.01 0.49 -0.72 0.09 0.00 0.00 178.44 178.87 3dac s TYR 63 N -3.19 2.97 0.26 1.13 -0.85 -1.26 -0.00 117.35 116.40 3dac s TYR 63 Ca 0.07 1.54 -0.31 0.00 -0.52 0.00 0.00 57.07 57.86 3dac s TYR 63 Cb 0.08 -3.39 -0.12 0.00 0.38 0.00 0.00 41.96 38.92 3dac s TYR 63 CO 0.67 -1.41 1.66 0.34 -1.52 0.00 0.00 175.55 175.28 3dac s ASP 64 N -1.25 6.36 0.31 -0.18 2.15 0.12 -4.84 116.67 119.35 3dac s ASP 64 Ca 0.60 2.93 0.07 0.00 0.43 0.00 0.00 52.55 56.58 3dac s ASP 64 Cb -0.30 -2.62 0.52 0.00 -0.30 0.00 0.00 42.92 40.22 3dac s ASP 64 CO 0.36 -0.95 1.75 0.11 -0.17 0.00 0.00 175.17 176.27 3dac h LYS 65 N 5.75 0.27 0.07 4.34 6.56 -1.93 -3.22 116.57 128.41 3dac h LYS 65 Ca -0.45 -0.11 -0.38 0.00 -1.06 0.00 0.00 60.65 58.65 3dac h LYS 65 Cb 1.21 -0.01 -0.04 0.00 -0.57 0.00 0.00 32.23 32.82 3dac h LYS 65 CO 0.87 0.58 -2.20 1.04 -2.06 0.00 0.00 179.45 177.68 3dac n GLN 66 N -4.09 0.71 -3.91 3.15 3.00 -1.26 -4.72 117.38 110.27 3dac n GLN 66 Ca -0.01 0.22 -0.29 0.00 -0.01 0.00 0.00 57.00 56.91 3dac n GLN 66 Cb 0.43 -1.63 -0.13 0.00 0.00 0.00 0.00 30.24 28.91 3dac n GLN 66 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.06 178.09 3dac s ARG 67 N -2.54 2.18 0.00 -1.09 0.52 -1.24 -4.99 118.95 111.79 3dac s ARG 67 Ca -0.28 -2.96 0.28 0.00 -0.52 0.00 0.00 55.73 52.24 3dac s ARG 67 Cb 0.08 -3.31 1.65 0.00 0.52 0.00 0.00 34.95 33.89 3dac s ARG 67 CO 0.69 -1.20 2.04 1.04 0.02 0.00 0.00 175.30 177.89 3dac n GLN 68 N 2.54 0.96 0.07 3.54 6.02 -1.22 -1.80 117.38 127.50 3dac n GLN 68 Ca 0.13 0.00 0.13 0.00 -0.01 0.00 0.00 57.00 57.25 3dac n GLN 68 Cb 0.34 -1.45 0.47 0.00 1.02 0.00 0.00 30.24 30.61 3dac n GLN 68 CO 0.00 0.00 0.00 -2.39 -1.01 0.00 0.00 177.06 173.66 3dac n HIS 69 N -0.95 0.65 -3.33 1.08 1.44 -1.26 -4.69 115.22 108.16 3dac n HIS 69 Ca 0.21 0.19 -0.38 0.00 -2.01 0.00 0.00 57.72 55.73 3dac n HIS 69 Cb 0.09 -0.81 -0.06 0.00 0.12 0.00 0.00 29.99 29.33 3dac n HIS 69 CO 0.00 0.00 0.00 0.42 -2.81 0.00 0.00 176.34 173.95 3dac s ILE 70 N -3.07 5.19 -0.20 0.61 -1.09 -0.74 -0.23 121.20 121.67 3dac s ILE 70 Ca 0.12 0.89 -0.01 0.00 -2.23 0.00 0.00 60.65 59.41 3dac s ILE 70 Cb 0.14 -3.79 0.01 0.00 -1.58 0.00 0.00 42.46 37.24 3dac s ILE 70 CO 0.58 0.30 -0.13 -0.69 -1.23 0.00 0.00 174.94 173.77 3dac s VAL 71 N 0.82 2.67 -0.41 2.92 1.01 0.35 0.13 120.40 127.89 3dac s VAL 71 Ca 0.24 -0.74 -0.17 0.00 0.00 0.00 0.00 61.98 61.31 3dac s VAL 71 Cb -0.15 -2.17 0.02 0.00 0.00 0.00 0.00 36.38 34.08 3dac s VAL 71 CO 0.09 0.49 0.44 -1.00 0.00 0.00 0.00 175.10 175.12 3dac s HIS 72 N 1.34 3.17 -0.10 5.22 3.76 1.00 -1.57 115.29 128.11 3dac s HIS 72 Ca 0.05 -0.29 0.01 0.00 -0.15 0.00 0.00 55.06 54.67 3dac s HIS 72 Cb -0.14 -2.89 0.03 0.00 1.11 0.00 0.00 32.58 30.70 3dac s HIS 72 CO -0.08 -0.67 0.95 0.00 -0.85 0.00 0.00 174.74 174.09 3dac s HIS 74 N -0.86 2.42 -1.56 0.00 -3.43 -0.72 -2.42 115.29 108.72 3dac s HIS 74 Ca 0.02 1.24 0.00 0.00 -0.80 0.00 0.00 55.06 55.52 3dac s HIS 74 Cb 0.01 -3.95 0.00 0.00 -1.43 0.00 0.00 32.58 27.21 3dac s HIS 74 CO 0.02 -3.04 0.00 -0.40 -2.00 0.00 0.00 174.74 169.32 3dac n ASP 75 N -0.21 -5.13 -3.90 7.38 5.68 -1.26 -4.98 116.55 114.14 3dac n ASP 75 Ca 0.05 0.06 -0.11 0.00 -0.50 0.00 0.00 54.79 54.29 3dac n ASP 75 Cb 0.41 -4.20 -0.13 0.00 -1.14 0.00 0.00 41.12 36.06 3dac n ASP 75 CO 0.00 0.00 0.00 -0.62 -1.33 0.00 0.00 177.20 175.25 3dac s ASP 76 N -2.32 0.07 0.50 -1.12 2.15 -1.01 -5.04 116.67 109.90 3dac s ASP 76 Ca 0.00 -0.14 0.32 0.00 0.43 0.00 0.00 52.55 53.16 3dac s ASP 76 Cb 0.00 0.04 1.44 0.00 -0.30 0.00 0.00 42.92 44.10 3dac s ASP 76 CO 0.00 -0.09 1.77 -0.65 -0.17 0.00 0.00 175.17 176.03 3dac h PRO 77 N 5.70 0.10 -0.66 4.34 0.11 -1.95 -0.04 132.00 139.61 3dac h PRO 77 Ca -0.26 -0.01 -0.02 0.00 0.11 0.00 0.00 66.00 65.82 3dac h PRO 77 Cb 1.21 -0.02 -0.03 0.00 0.11 0.00 0.00 31.00 32.27 3dac h PRO 77 CO 0.48 0.07 0.32 1.25 -0.21 0.00 0.00 178.00 179.90 3dac h LEU 78 N 0.11 0.86 -1.71 2.35 5.85 -1.96 -2.37 115.31 118.43 3dac h LEU 78 Ca 0.61 -0.13 0.03 0.00 0.84 0.00 0.00 57.88 59.23 3dac h LEU 78 Cb 2.18 -0.22 -0.02 0.00 0.37 0.00 0.00 40.66 42.97 3dac h LEU 78 CO -0.11 0.75 0.25 1.23 -0.34 0.00 0.00 178.44 180.22 3dac h GLY 79 N 0.91 0.43 1.20 3.75 0.00 -0.80 -0.25 103.07 108.31 3dac h GLY 79 Ca 0.23 -0.15 -0.09 0.00 0.00 0.00 0.00 47.33 47.32 3dac h GLY 79 CO -0.03 0.13 -0.01 0.83 0.00 0.00 0.00 176.54 177.46 3dac h GLU 80 N 0.38 0.96 -0.16 4.80 4.39 -1.30 0.17 114.58 123.83 3dac h GLU 80 Ca 0.16 -0.30 -0.15 0.00 0.34 0.00 0.00 59.36 59.41 3dac h GLU 80 Cb 0.15 -0.09 0.00 0.00 -0.10 0.00 0.00 28.75 28.71 3dac h GLU 80 CO -0.04 0.96 -0.48 -0.07 -1.16 0.00 0.00 179.01 178.23 3dac h LEU 81 N 0.88 0.69 -0.97 1.33 3.38 -1.16 -3.24 115.31 116.23 3dac h LEU 81 Ca 0.16 -0.59 -0.07 0.00 0.09 0.00 0.00 57.88 57.46 3dac h LEU 81 Cb 0.54 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 41.08 3dac h LEU 81 CO 0.03 1.16 -0.35 -0.07 0.09 0.00 0.00 178.44 179.30 3dac h LEU 82 N 0.25 0.00 0.98 1.67 3.38 -0.95 -3.45 115.31 117.18 3dac h LEU 82 Ca -0.02 0.00 -0.35 0.00 0.09 0.00 0.00 57.88 57.61 3dac h LEU 82 Cb 1.10 0.00 -0.12 0.00 0.09 0.00 0.00 40.66 41.73 3dac h LEU 82 CO 0.10 0.35 -0.33 -0.62 0.09 0.00 0.00 178.44 178.04 3dac n GLU 83 N -3.53 -1.20 -4.15 1.13 1.02 0.59 -4.91 120.64 109.60 3dac n GLU 83 Ca -0.00 1.07 -0.15 0.00 -0.02 0.00 0.00 57.16 58.06 3dac n GLU 83 Cb 0.50 -5.31 -0.11 0.00 -0.02 0.00 0.00 31.44 26.49 3dac n GLU 83 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 3dac s VAL 84 N -2.65 0.88 -0.22 2.62 -7.23 -1.21 -5.05 120.40 107.54 3dac s VAL 84 Ca 0.00 -1.46 0.17 0.00 -1.81 0.00 0.00 61.98 58.88 3dac s VAL 84 Cb 0.00 -1.15 0.11 0.00 0.56 0.00 0.00 36.38 35.90 3dac s VAL 84 CO 0.00 -0.46 1.43 1.23 -0.31 0.00 0.00 175.10 176.98 3dac h GLY 85 N 3.89 0.00 -2.90 2.32 0.00 -1.91 -3.41 103.07 101.06 3dac h GLY 85 Ca -0.38 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 46.93 3dac h GLY 85 CO 0.48 0.00 0.13 -1.35 0.00 0.00 0.00 176.54 175.80 3dac s SER 86 N -6.33 -0.44 0.15 0.19 1.04 -1.26 -1.40 113.70 105.64 3dac s SER 86 Ca 0.04 -0.16 -0.11 0.00 0.48 0.00 0.00 55.95 56.19 3dac s SER 86 Cb 0.07 0.58 0.00 0.00 0.10 0.00 0.00 66.02 66.78 3dac s SER 86 CO 0.74 -0.98 0.33 0.72 0.98 0.00 0.00 173.24 175.02 3dac s PHE 87 N -3.79 0.19 -0.15 5.02 -0.12 -0.61 -4.98 117.98 113.55 3dac s PHE 87 Ca 0.03 -0.56 -0.06 0.00 -0.05 0.00 0.00 56.93 56.29 3dac s PHE 87 Cb -0.01 0.06 -0.04 0.00 -0.63 0.00 0.00 43.02 42.41 3dac s PHE 87 CO -0.10 -0.73 0.04 0.45 -0.05 0.00 0.00 175.22 174.84 3dac s SER 88 N -2.91 5.53 0.57 1.98 0.15 -1.26 -0.50 113.70 117.25 3dac s SER 88 Ca 0.12 0.11 0.26 0.00 0.70 0.00 0.00 55.95 57.14 3dac s SER 88 Cb 0.03 -1.85 1.60 0.00 -1.71 0.00 0.00 66.02 64.08 3dac s SER 88 CO -0.04 0.24 2.15 0.58 1.20 0.00 0.00 173.24 177.38 3dac h VAL 89 N 4.66 0.63 -0.00 4.45 2.07 -0.98 -0.30 116.25 126.78 3dac h VAL 89 Ca -0.41 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.11 3dac h VAL 89 Cb 1.18 0.92 0.00 0.00 -1.52 0.00 0.00 31.29 31.87 3dac h VAL 89 CO 0.65 0.00 -0.10 0.29 0.02 0.00 0.00 177.57 178.43 3dac n LYS 90 N -4.04 0.31 -3.14 1.57 5.02 -1.26 -3.92 118.16 112.70 3dac n LYS 90 Ca -0.00 -0.07 -0.22 0.00 -2.02 0.00 0.00 58.31 56.00 3dac n LYS 90 Cb 0.22 -1.50 -0.04 0.00 -0.02 0.00 0.00 35.03 33.69 3dac n LYS 90 CO 0.00 0.00 0.00 -1.71 -0.52 0.00 0.00 177.40 175.17 3dac n ASN 91 N -1.28 2.01 0.00 4.39 4.05 -0.13 -5.00 115.26 119.29 3dac n ASN 91 Ca 0.11 -3.19 0.06 0.00 0.45 0.00 0.00 54.58 52.02 3dac n ASN 91 Cb 0.30 -0.61 0.38 0.00 1.23 0.00 0.00 39.78 41.07 3dac n ASN 91 CO 0.00 0.00 0.00 -0.81 -3.05 0.00 0.00 177.26 173.40 3dac n PRO 92 N 0.37 0.97 -0.30 1.20 -0.04 -1.15 -4.32 135.00 131.72 3dac n PRO 92 Ca 0.26 0.00 0.16 0.00 -0.04 0.00 0.00 63.50 63.89 3dac n PRO 92 Cb 0.54 -1.21 0.42 0.00 -0.04 0.00 0.00 33.50 33.21 3dac n PRO 92 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3dac h SER 93 N 0.00 0.60 -0.45 3.54 4.64 -1.94 0.93 113.55 120.87 3dac h SER 93 Ca 0.00 0.07 -0.00 0.00 -0.47 0.00 0.00 61.79 61.38 3dac h SER 93 Cb 0.00 -0.04 -0.02 0.00 -0.31 0.00 0.00 62.40 62.03 3dac h SER 93 CO 0.00 0.22 0.27 -0.65 -0.87 0.00 0.00 176.83 175.81 3dac h PRO 94 N 0.59 0.63 0.15 4.77 0.11 -1.95 0.21 132.00 136.50 3dac h PRO 94 Ca 0.53 -0.05 -0.01 0.00 0.11 0.00 0.00 66.00 66.58 3dac h PRO 94 Cb 1.05 -0.14 0.00 0.00 0.11 0.00 0.00 31.00 32.03 3dac h PRO 94 CO -0.28 0.45 -0.07 1.25 -0.21 0.00 0.00 178.00 179.14 3dac h LEU 95 N 0.64 -0.17 -0.81 2.35 5.85 -1.17 -0.95 115.31 121.06 3dac h LEU 95 Ca 0.17 -0.16 -0.03 0.00 0.84 0.00 0.00 57.88 58.70 3dac h LEU 95 Cb -0.01 0.04 -0.04 0.00 0.37 0.00 0.00 40.66 41.02 3dac h LEU 95 CO -0.03 0.07 0.38 1.88 -0.34 0.00 0.00 178.44 180.40 3dac h TYR 96 N -0.40 1.17 -0.34 1.25 0.99 -1.00 -1.31 116.97 117.32 3dac h TYR 96 Ca -0.02 -0.06 -0.08 0.00 2.00 0.00 0.00 58.73 60.57 3dac h TYR 96 Cb 0.32 -0.36 -0.02 0.00 1.00 0.00 0.00 36.73 37.67 3dac h TYR 96 CO -0.01 0.85 -0.11 0.93 -0.00 0.00 0.00 178.16 179.83 3dac h GLU 97 N 1.14 0.58 -0.45 4.88 4.39 -0.58 -1.12 114.58 123.43 3dac h GLU 97 Ca 0.28 -0.17 -0.03 0.00 0.34 0.00 0.00 59.36 59.78 3dac h GLU 97 Cb 0.13 -0.06 -0.02 0.00 -0.10 0.00 0.00 28.75 28.70 3dac h GLU 97 CO -0.03 0.68 0.18 1.98 -1.16 0.00 0.00 179.01 180.65 3dac h MET 98 N 0.53 0.67 -0.83 2.33 4.05 -0.72 -2.42 114.93 118.55 3dac h MET 98 Ca 0.10 -0.12 -0.03 0.00 -0.28 0.00 0.00 59.70 59.36 3dac h MET 98 Cb 0.51 -0.11 -0.04 0.00 -0.80 0.00 0.00 31.60 31.16 3dac h MET 98 CO 0.03 0.62 0.39 -0.07 0.23 0.00 0.00 176.91 178.11 3dac h LEU 99 N 0.58 1.09 -1.11 3.39 3.38 -0.93 -0.68 115.31 121.03 3dac h LEU 99 Ca 0.15 -0.13 0.04 0.00 0.09 0.00 0.00 57.88 58.03 3dac h LEU 99 Cb 0.20 -0.28 -0.05 0.00 0.09 0.00 0.00 40.66 40.61 3dac h LEU 99 CO -0.01 0.92 0.60 0.11 0.09 0.00 0.00 178.44 180.15 3dac h LYS 100 N 1.18 1.11 0.00 1.13 1.57 -1.00 0.44 116.57 121.00 3dac h LYS 100 Ca 0.28 -0.07 -0.06 0.00 -1.87 0.00 0.00 60.65 58.94 3dac h LYS 100 Cb 0.12 -0.25 -0.01 0.00 0.08 0.00 0.00 32.23 32.17 3dac h LYS 100 CO -0.04 0.73 -0.29 0.00 -0.57 0.00 0.00 179.45 179.28 3dac h ARG 101 N 1.14 0.00 -0.02 3.15 3.08 -0.87 -3.36 114.38 117.49 3dac h ARG 101 Ca 0.37 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.42 3dac h ARG 101 Cb 0.05 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.10 3dac h ARG 101 CO -0.12 0.29 0.00 0.09 -1.07 0.00 0.00 179.97 179.16 3dac n ASN 102 N -3.36 1.66 -4.19 7.04 3.02 -0.33 -4.95 115.26 114.15 3dac n ASN 102 Ca 0.01 -1.58 -0.31 0.00 -0.03 0.00 0.00 54.58 52.66 3dac n ASN 102 Cb 0.51 -0.01 -0.17 0.00 -0.61 0.00 0.00 39.78 39.49 3dac n ASN 102 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 3dac s LEU 103 N -0.61 2.04 -0.25 3.41 1.43 0.08 -0.29 118.68 124.50 3dac s LEU 103 Ca 0.02 -0.54 -0.13 0.00 -1.03 0.00 0.00 54.13 52.45 3dac s LEU 103 Cb 0.01 -1.35 -0.04 0.00 0.03 0.00 0.00 46.19 44.84 3dac s LEU 103 CO 0.02 0.13 0.29 -0.69 0.23 0.00 0.00 176.35 176.33 3dac s VAL 104 N 0.45 5.25 0.03 -1.59 1.01 -0.39 -4.86 120.40 120.29 3dac s VAL 104 Ca -0.17 0.42 -0.27 0.00 0.00 0.00 0.00 61.98 61.96 3dac s VAL 104 Cb -0.17 -3.62 -0.05 0.00 0.00 0.00 0.00 36.38 32.54 3dac s VAL 104 CO 0.07 0.23 0.83 -0.63 0.00 0.00 0.00 175.10 175.60 3dac s ILE 105 N 1.66 4.76 -2.51 2.22 -1.09 -1.26 -0.45 121.20 124.53 3dac s ILE 105 Ca 0.12 1.76 0.28 0.00 -2.23 0.00 0.00 60.65 60.58 3dac s ILE 105 Cb -0.15 -4.18 0.54 0.00 -1.58 0.00 0.00 42.46 37.09 3dac s ILE 105 CO 0.09 0.30 1.73 0.18 -1.23 0.00 0.00 174.94 176.01