#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a6m s LEU 2 N 0.00 4.20 0.79 7.52 1.02 -1.26 -5.05 118.68 125.91 1a6m s LEU 2 Ca 0.00 2.02 -0.12 0.00 0.02 0.00 0.00 54.13 56.05 1a6m s LEU 2 Cb 0.00 -4.11 0.07 0.00 0.02 0.00 0.00 46.19 42.16 1a6m s LEU 2 CO 0.00 -0.39 1.12 -0.94 0.02 0.00 0.00 176.35 176.16 1a6m s SER 3 N -1.52 4.59 0.27 2.29 1.04 -1.26 -4.87 113.70 114.24 1a6m s SER 3 Ca 0.55 1.08 -0.04 0.00 0.48 0.00 0.00 55.95 58.03 1a6m s SER 3 Cb -0.22 -1.75 0.35 0.00 0.10 0.00 0.00 66.02 64.50 1a6m s SER 3 CO 0.28 -1.88 1.93 -0.08 0.98 0.00 0.00 173.24 174.47 1a6m h GLU 4 N -1.03 1.21 -0.68 4.02 4.57 -1.99 -0.33 114.58 120.35 1a6m h GLU 4 Ca -0.47 -0.07 -0.06 0.00 -1.18 0.00 0.00 59.36 57.58 1a6m h GLU 4 Cb 1.29 -0.27 -0.03 0.00 -0.16 0.00 0.00 28.75 29.58 1a6m h GLU 4 CO 0.62 0.80 0.19 0.78 -1.18 0.00 0.00 179.01 180.23 1a6m h GLY 5 N 1.25 1.15 0.92 1.92 0.00 -1.99 -0.56 103.07 105.76 1a6m h GLY 5 Ca 0.36 -0.69 -0.06 0.00 0.00 0.00 0.00 47.33 46.95 1a6m h GLY 5 CO -0.09 0.64 0.00 0.83 0.00 0.00 0.00 176.54 177.92 1a6m h GLU 6 N 1.02 0.63 -0.63 4.80 5.08 -1.72 -2.28 114.58 121.47 1a6m h GLU 6 Ca 0.22 -0.20 -0.02 0.00 -1.00 0.00 0.00 59.36 58.36 1a6m h GLU 6 Cb 0.32 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.48 1a6m h GLU 6 CO -0.00 0.74 0.31 -1.49 -1.00 0.00 0.00 179.01 177.57 1a6m h TRP 7 N 0.45 0.88 -0.66 4.33 -0.00 -0.74 -1.38 115.95 118.83 1a6m h TRP 7 Ca 0.10 -0.03 0.01 0.00 -0.00 0.00 0.00 58.89 58.97 1a6m h TRP 7 Cb 0.46 -0.28 -0.03 0.00 -0.00 0.00 0.00 29.16 29.31 1a6m h TRP 7 CO 0.04 0.64 0.43 0.37 -0.00 0.00 0.00 178.44 179.92 1a6m h GLN 8 N 0.89 0.86 -0.64 0.49 4.15 -0.81 0.23 115.11 120.28 1a6m h GLN 8 Ca 0.22 -0.05 -0.04 0.00 0.77 0.00 0.00 58.65 59.55 1a6m h GLN 8 Cb 0.08 -0.19 -0.03 0.00 0.21 0.00 0.00 27.48 27.55 1a6m h GLN 8 CO -0.03 0.57 0.26 -0.07 -1.93 0.00 0.00 178.83 177.63 1a6m h LEU 9 N 0.88 0.89 0.02 -2.39 3.38 -0.82 -0.24 115.31 117.04 1a6m h LEU 9 Ca 0.24 -0.17 -0.00 0.00 0.09 0.00 0.00 57.88 58.04 1a6m h LEU 9 Cb -0.09 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 40.43 1a6m h LEU 9 CO -0.06 0.82 -0.01 0.58 0.09 0.00 0.00 178.44 179.86 1a6m h VAL 10 N 0.91 1.03 0.00 1.22 2.07 -0.85 -2.89 116.25 117.74 1a6m h VAL 10 Ca 0.21 -0.17 -0.05 0.00 0.82 0.00 0.00 66.70 67.52 1a6m h VAL 10 Cb 0.21 1.15 -0.01 0.00 -1.52 0.00 0.00 31.29 31.12 1a6m h VAL 10 CO -0.02 0.04 -0.22 -0.07 0.02 0.00 0.00 177.57 177.33 1a6m h LEU 11 N -0.11 0.00 -0.26 2.57 3.38 -0.87 -1.20 115.31 118.82 1a6m h LEU 11 Ca -0.00 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.92 1a6m h LEU 11 Cb 0.10 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.84 1a6m h LEU 11 CO 0.01 0.22 -0.01 -0.74 0.09 0.00 0.00 178.44 178.00 1a6m h HIS 12 N 0.00 0.52 -0.13 1.13 2.76 -0.97 -0.92 115.15 117.54 1a6m h HIS 12 Ca -0.00 -0.09 -0.15 0.00 -2.20 0.00 0.00 60.37 57.92 1a6m h HIS 12 Cb 0.99 -0.13 -0.01 0.00 1.55 0.00 0.00 27.41 29.81 1a6m h HIS 12 CO 0.00 0.64 -0.58 -0.24 -1.30 0.00 0.00 177.93 176.45 1a6m h VAL 13 N 0.24 1.35 -0.39 5.26 3.04 -1.43 -3.00 116.25 121.31 1a6m h VAL 13 Ca 0.07 -1.88 -0.04 0.00 -1.01 0.00 0.00 66.70 63.85 1a6m h VAL 13 Cb 0.44 1.88 -0.02 0.00 -2.01 0.00 0.00 31.29 31.58 1a6m h VAL 13 CO 0.02 0.57 0.09 -0.25 -1.01 0.00 0.00 177.57 176.99 1a6m h TRP 14 N 0.31 0.59 0.00 3.17 2.91 -1.05 -1.05 115.95 120.83 1a6m h TRP 14 Ca -0.00 -0.04 -0.03 0.00 1.13 0.00 0.00 58.89 59.95 1a6m h TRP 14 Cb 1.10 -0.18 -0.00 0.00 -0.51 0.00 0.00 29.16 29.57 1a6m h TRP 14 CO 0.04 0.51 -0.15 0.00 -1.03 0.00 0.00 178.44 177.81 1a6m h ALA 15 N 1.54 1.59 -0.23 2.65 0.00 -1.02 -1.06 119.26 122.73 1a6m h ALA 15 Ca 0.13 -0.14 -0.15 0.00 0.00 0.00 0.00 54.91 54.75 1a6m h ALA 15 Cb 0.22 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 1a6m h ALA 15 CO -0.00 0.19 -0.49 0.87 0.00 0.00 0.00 179.25 179.82 1a6m h LYS 16 N 0.00 0.61 -0.47 0.00 1.79 -1.21 -3.21 116.57 114.08 1a6m h LYS 16 Ca -0.00 -0.36 -0.02 0.00 -2.18 0.00 0.00 60.65 58.09 1a6m h LYS 16 Cb 0.29 0.03 -0.02 0.00 -1.58 0.00 0.00 32.23 30.95 1a6m h LYS 16 CO 0.02 0.96 0.22 0.28 -1.08 0.00 0.00 179.45 179.85 1a6m h VAL 17 N 0.49 1.19 0.00 0.50 2.07 -0.75 -2.57 116.25 117.18 1a6m h VAL 17 Ca 0.02 -0.55 0.00 0.00 0.82 0.00 0.00 66.70 66.99 1a6m h VAL 17 Cb 1.02 0.69 0.00 0.00 -1.52 0.00 0.00 31.29 31.49 1a6m h VAL 17 CO 0.10 0.21 0.00 -0.62 0.02 0.00 0.00 177.57 177.28 1a6m n GLU 18 N -4.62 0.09 0.16 1.57 1.02 -0.57 -1.17 120.64 117.12 1a6m n GLU 18 Ca 0.01 0.25 0.13 0.00 -0.02 0.00 0.00 57.16 57.53 1a6m n GLU 18 Cb 0.12 -1.50 0.42 0.00 -0.02 0.00 0.00 31.44 30.46 1a6m n GLU 18 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1a6m h ALA 19 N 2.37 1.00 -0.50 0.62 0.00 -1.52 -3.37 119.26 117.86 1a6m h ALA 19 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 54.91 54.61 1a6m h ALA 19 Cb 0.10 0.00 -0.21 0.00 0.00 0.00 0.00 17.79 17.68 1a6m h ALA 19 CO 0.00 0.00 -0.64 -3.47 0.00 0.00 0.00 179.25 175.14 1a6m n ASP 20 N -2.56 -1.97 -0.09 0.00 2.03 -0.31 -5.00 116.55 108.64 1a6m n ASP 20 Ca 0.04 -3.26 -0.07 0.00 0.52 0.00 0.00 54.79 52.02 1a6m n ASP 20 Cb 0.39 1.24 0.01 0.00 -0.72 0.00 0.00 41.12 42.03 1a6m n ASP 20 CO 0.00 0.00 0.00 0.58 -1.92 0.00 0.00 177.20 175.86 1a6m h VAL 21 N 2.68 0.86 -0.63 5.18 2.07 -1.68 -2.37 116.25 122.35 1a6m h VAL 21 Ca -0.08 -0.07 -0.07 0.00 0.82 0.00 0.00 66.70 67.30 1a6m h VAL 21 Cb 1.01 0.65 -0.03 0.00 -1.52 0.00 0.00 31.29 31.40 1a6m h VAL 21 CO 0.32 0.04 0.13 0.00 0.02 0.00 0.00 177.57 178.08 1a6m h ALA 22 N 1.23 0.84 -0.56 1.67 0.00 -1.90 -0.02 119.26 120.51 1a6m h ALA 22 Ca 0.15 -0.25 -0.09 0.00 0.00 0.00 0.00 54.91 54.72 1a6m h ALA 22 Cb 0.16 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 1a6m h ALA 22 CO -0.19 0.57 0.00 0.78 0.00 0.00 0.00 179.25 180.41 1a6m h GLY 23 N 0.94 1.04 1.00 0.00 0.00 -1.92 -1.20 103.07 102.94 1a6m h GLY 23 Ca 0.20 -0.74 -0.04 0.00 0.00 0.00 0.00 47.33 46.74 1a6m h GLY 23 CO 0.01 0.68 0.19 0.45 0.00 0.00 0.00 176.54 177.87 1a6m h HIS 24 N 0.89 0.93 -0.54 5.60 3.86 -1.12 -2.15 115.15 122.63 1a6m h HIS 24 Ca 0.16 -0.09 -0.02 0.00 -1.16 0.00 0.00 60.37 59.26 1a6m h HIS 24 Cb 0.52 -0.27 -0.03 0.00 1.06 0.00 0.00 27.41 28.69 1a6m h HIS 24 CO 0.03 0.77 0.24 0.78 0.86 0.00 0.00 177.93 180.61 1a6m h GLY 25 N 0.82 0.82 0.77 2.45 0.00 -0.43 -0.14 103.07 107.37 1a6m h GLY 25 Ca 0.19 -0.39 -0.00 0.00 0.00 0.00 0.00 47.33 47.12 1a6m h GLY 25 CO -0.01 0.38 -0.02 -1.61 0.00 0.00 0.00 176.54 175.27 1a6m h GLN 26 N 0.77 -0.07 -0.63 4.80 4.15 -1.09 -0.81 115.11 122.23 1a6m h GLN 26 Ca 0.19 0.00 0.01 0.00 0.77 0.00 0.00 58.65 59.63 1a6m h GLN 26 Cb 0.12 0.01 -0.03 0.00 0.21 0.00 0.00 27.48 27.79 1a6m h GLN 26 CO -0.02 0.17 0.41 -0.44 -1.93 0.00 0.00 178.83 177.02 1a6m h ASP 27 N -0.30 0.69 -0.08 -0.69 3.32 -1.09 -0.48 116.42 117.79 1a6m h ASP 27 Ca -0.01 -0.01 -0.03 0.00 0.02 0.00 0.00 57.03 57.00 1a6m h ASP 27 Cb 0.27 -0.16 -0.00 0.00 0.22 0.00 0.00 39.33 39.65 1a6m h ASP 27 CO 0.01 0.49 -0.06 0.40 -1.72 0.00 0.00 179.24 178.37 1a6m h ILE 28 N 0.82 1.34 -0.61 0.35 2.04 -0.87 -1.53 117.51 119.06 1a6m h ILE 28 Ca 0.24 -1.14 -0.07 0.00 1.00 0.00 0.00 64.86 64.89 1a6m h ILE 28 Cb -0.05 1.93 -0.03 0.00 -0.74 0.00 0.00 36.82 37.93 1a6m h ILE 28 CO -0.07 0.32 0.10 -0.07 0.00 0.00 0.00 178.15 178.43 1a6m h LEU 29 N -0.21 0.93 -0.56 1.44 3.38 -1.02 -0.71 115.31 118.55 1a6m h LEU 29 Ca 0.02 -0.20 -0.07 0.00 0.09 0.00 0.00 57.88 57.71 1a6m h LEU 29 Cb 0.54 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 41.02 1a6m h LEU 29 CO 0.02 0.93 0.08 0.40 0.09 0.00 0.00 178.44 179.96 1a6m h ILE 30 N 0.92 1.26 -0.45 1.22 2.04 -1.06 0.31 117.51 121.74 1a6m h ILE 30 Ca 0.19 -0.99 -0.01 0.00 1.00 0.00 0.00 64.86 65.05 1a6m h ILE 30 Cb 0.40 0.80 -0.02 0.00 -0.74 0.00 0.00 36.82 37.26 1a6m h ILE 30 CO 0.01 0.36 0.25 -0.09 0.00 0.00 0.00 178.15 178.68 1a6m h ARG 31 N 0.83 0.63 -0.14 2.37 2.43 -1.04 -0.35 114.38 119.12 1a6m h ARG 31 Ca 0.17 -0.07 0.04 0.00 -0.81 0.00 0.00 59.98 59.31 1a6m h ARG 31 Cb 0.43 -0.12 -0.05 0.00 -0.42 0.00 0.00 29.97 29.81 1a6m h ARG 31 CO 0.01 0.50 -0.15 1.25 -1.51 0.00 0.00 179.97 180.08 1a6m h LEU 32 N 0.60 -0.45 -0.77 3.80 5.85 -0.82 0.17 115.31 123.68 1a6m h LEU 32 Ca 0.16 0.09 -0.11 0.00 0.84 0.00 0.00 57.88 58.86 1a6m h LEU 32 Cb 0.05 0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.29 1a6m h LEU 32 CO -0.03 -0.19 -0.24 -0.26 -0.34 0.00 0.00 178.44 177.38 1a6m h PHE 33 N -0.17 0.75 -0.06 1.25 0.04 -0.66 0.03 116.94 118.12 1a6m h PHE 33 Ca 0.10 -0.17 -0.15 0.00 2.80 0.00 0.00 57.97 60.54 1a6m h PHE 33 Cb 0.31 -0.18 0.01 0.00 2.20 0.00 0.00 35.95 38.29 1a6m h PHE 33 CO -0.27 0.85 -0.56 0.87 -0.60 0.00 0.00 178.31 178.60 1a6m h LYS 34 N 0.58 0.49 0.00 1.51 1.57 -0.94 -3.09 116.57 116.68 1a6m h LYS 34 Ca 0.08 -0.44 -0.09 0.00 -1.87 0.00 0.00 60.65 58.32 1a6m h LYS 34 Cb 0.72 0.11 -0.01 0.00 0.08 0.00 0.00 32.23 33.13 1a6m h LYS 34 CO 0.06 1.08 -0.45 0.77 -0.57 0.00 0.00 179.45 180.34 1a6m h SER 35 N 0.05 0.00 -2.15 0.86 0.02 -0.90 -3.39 113.55 108.04 1a6m h SER 35 Ca -0.05 0.00 -0.55 0.00 -0.84 0.00 0.00 61.79 60.35 1a6m h SER 35 Cb 1.23 0.00 -0.36 0.00 0.14 0.00 0.00 62.40 63.41 1a6m h SER 35 CO 0.11 0.45 -0.96 1.41 -1.14 0.00 0.00 176.83 176.70 1a6m n HIS 36 N -3.43 -1.09 0.31 3.45 8.25 -0.01 -5.01 115.22 117.69 1a6m n HIS 36 Ca 0.00 -3.18 0.19 0.00 -0.26 0.00 0.00 57.72 54.47 1a6m n HIS 36 Cb 0.60 0.26 1.05 0.00 1.12 0.00 0.00 29.99 33.03 1a6m n HIS 36 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 1a6m h PRO 37 N 5.24 0.00 -0.19 -0.41 0.11 -1.74 -0.07 132.00 134.94 1a6m h PRO 37 Ca 0.21 0.00 0.05 0.00 0.11 0.00 0.00 66.00 66.37 1a6m h PRO 37 Cb 0.92 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.02 1a6m h PRO 37 CO 0.36 0.00 0.15 1.05 -0.21 0.00 0.00 178.00 179.35 1a6m h GLU 38 N 0.00 0.00 -0.26 1.05 9.09 -1.92 -2.32 114.58 120.22 1a6m h GLU 38 Ca 0.01 0.00 -0.14 0.00 0.05 0.00 0.00 59.36 59.28 1a6m h GLU 38 Cb 0.07 0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 27.17 1a6m h GLU 38 CO -0.00 0.00 -0.41 1.79 0.05 0.00 0.00 179.01 180.44 1a6m h THR 39 N 0.00 1.30 -0.61 -1.06 1.35 -1.32 -3.05 112.91 109.51 1a6m h THR 39 Ca 0.09 -1.58 -0.03 0.00 -0.55 0.00 0.00 66.41 64.34 1a6m h THR 39 Cb 0.39 1.53 -0.03 0.00 -1.73 0.00 0.00 68.15 68.31 1a6m h THR 39 CO -0.00 0.50 0.27 0.25 -0.25 0.00 0.00 175.52 176.29 1a6m h LEU 40 N 0.52 0.78 -2.34 3.87 5.85 -1.55 -2.23 115.31 120.22 1a6m h LEU 40 Ca 0.04 -0.09 -0.01 0.00 0.84 0.00 0.00 57.88 58.67 1a6m h LEU 40 Cb 0.93 -0.20 -0.00 0.00 0.37 0.00 0.00 40.66 41.76 1a6m h LEU 40 CO 0.08 0.69 -0.03 -0.08 -0.34 0.00 0.00 178.44 178.76 1a6m h GLU 41 N 0.86 0.00 0.00 1.25 4.57 -1.48 -1.30 114.58 118.48 1a6m h GLU 41 Ca 0.21 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.39 1a6m h GLU 41 Cb 0.13 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.72 1a6m h GLU 41 CO -0.02 0.03 0.00 1.63 -1.18 0.00 0.00 179.01 179.46 1a6m n LYS 42 N -3.27 0.04 -3.61 1.92 4.76 -0.84 -4.56 118.16 112.60 1a6m n LYS 42 Ca -0.02 0.25 -0.40 0.00 -2.87 0.00 0.00 58.31 55.28 1a6m n LYS 42 Cb 0.17 -1.57 -0.09 0.00 -1.84 0.00 0.00 35.03 31.70 1a6m n LYS 42 CO 0.00 0.00 0.00 -0.06 -1.37 0.00 0.00 177.40 175.97 1a6m s PHE 43 N -3.06 3.47 0.43 2.13 0.40 -0.49 -4.94 117.98 115.93 1a6m s PHE 43 Ca 0.07 -2.06 0.18 0.00 -0.60 0.00 0.00 56.93 54.52 1a6m s PHE 43 Cb 0.10 -3.43 1.10 0.00 0.51 0.00 0.00 43.02 41.30 1a6m s PHE 43 CO 0.32 -0.98 1.88 -0.44 0.70 0.00 0.00 175.22 176.70 1a6m h ASP 44 N 8.24 0.38 0.14 1.36 3.32 -1.84 -0.42 116.42 127.60 1a6m h ASP 44 Ca -0.17 0.03 -0.04 0.00 0.02 0.00 0.00 57.03 56.87 1a6m h ASP 44 Cb 1.06 -0.04 -0.01 0.00 0.22 0.00 0.00 39.33 40.56 1a6m h ASP 44 CO 0.81 0.17 -0.17 0.03 -1.72 0.00 0.00 179.24 178.36 1a6m h ARG 45 N 0.39 0.06 0.00 3.56 3.08 -1.94 -3.35 114.38 116.18 1a6m h ARG 45 Ca 0.43 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.47 1a6m h ARG 45 Cb 1.08 -0.01 0.00 0.00 0.08 0.00 0.00 29.97 31.12 1a6m h ARG 45 CO -0.15 0.23 -0.22 1.19 -1.07 0.00 0.00 179.97 179.95 1a6m n PHE 46 N -4.31 0.00 0.39 3.04 3.72 -0.50 -4.74 117.46 115.06 1a6m n PHE 46 Ca -0.02 0.00 0.06 0.00 -0.05 0.00 0.00 57.45 57.44 1a6m n PHE 46 Cb 0.25 0.00 0.28 0.00 -0.94 0.00 0.00 39.48 39.07 1a6m n PHE 46 CO 0.00 0.00 0.00 0.36 -0.05 0.00 0.00 176.76 177.07 1a6m n LYS 47 N -1.09 0.03 0.23 -1.08 2.85 -0.29 -1.08 118.16 117.73 1a6m n LYS 47 Ca 0.00 0.33 0.16 0.00 -1.05 0.00 0.00 58.31 57.74 1a6m n LYS 47 Cb 0.00 -1.55 0.64 0.00 -0.65 0.00 0.00 35.03 33.46 1a6m n LYS 47 CO 0.00 0.00 0.00 1.12 -0.05 0.00 0.00 177.40 178.47 1a6m h HIS 48 N 0.00 0.00 -3.11 5.58 2.07 -1.85 -3.44 115.15 114.41 1a6m h HIS 48 Ca 0.00 0.00 -0.55 0.00 -2.85 0.00 0.00 60.37 56.97 1a6m h HIS 48 Cb 0.21 0.00 -0.02 0.00 2.57 0.00 0.00 27.41 30.17 1a6m h HIS 48 CO 0.00 0.00 0.68 -0.51 -3.07 0.00 0.00 177.93 175.03 1a6m s LEU 49 N -5.64 4.29 -0.00 6.12 1.43 -0.24 -4.91 118.68 119.73 1a6m s LEU 49 Ca 0.02 1.83 0.02 0.00 -1.03 0.00 0.00 54.13 54.96 1a6m s LEU 49 Cb 0.09 -3.56 -0.02 0.00 0.03 0.00 0.00 46.19 42.73 1a6m s LEU 49 CO 0.49 -0.56 0.05 0.29 0.23 0.00 0.00 176.35 176.85 1a6m n LYS 50 N 5.03 3.92 -4.21 1.70 4.76 -1.26 -5.01 118.16 123.10 1a6m n LYS 50 Ca 0.11 -0.01 -0.13 0.00 -2.87 0.00 0.00 58.31 55.41 1a6m n LYS 50 Cb 0.46 -0.76 -0.10 0.00 -1.84 0.00 0.00 35.03 32.79 1a6m n LYS 50 CO 0.00 0.00 0.00 0.95 -1.37 0.00 0.00 177.40 176.98 1a6m s THR 51 N -1.53 0.94 0.23 -0.18 -4.23 -1.26 -5.06 115.64 104.56 1a6m s THR 51 Ca 0.00 -1.95 -0.07 0.00 -1.18 0.00 0.00 61.69 58.49 1a6m s THR 51 Cb 0.01 -1.71 0.22 0.00 1.34 0.00 0.00 72.50 72.36 1a6m s THR 51 CO 0.06 -0.77 1.88 -0.08 -0.54 0.00 0.00 174.62 175.17 1a6m h GLU 52 N 2.97 1.25 -0.88 3.99 4.81 -1.99 -1.38 114.58 123.36 1a6m h GLU 52 Ca -0.36 -0.12 -0.02 0.00 -0.13 0.00 0.00 59.36 58.74 1a6m h GLU 52 Cb 1.18 -0.26 -0.04 0.00 0.63 0.00 0.00 28.75 30.26 1a6m h GLU 52 CO 0.62 0.88 0.48 0.00 -0.73 0.00 0.00 179.01 180.27 1a6m h ALA 53 N 1.30 1.20 -0.65 2.92 0.00 -1.99 0.12 119.26 122.17 1a6m h ALA 53 Ca 0.33 -0.13 -0.05 0.00 0.00 0.00 0.00 54.91 55.06 1a6m h ALA 53 Cb -0.05 -0.35 -0.03 0.00 0.00 0.00 0.00 17.79 17.37 1a6m h ALA 53 CO -0.06 0.65 0.20 0.93 0.00 0.00 0.00 179.25 180.96 1a6m h GLU 54 N 1.23 1.01 -0.41 0.00 5.08 -1.84 -1.46 114.58 118.18 1a6m h GLU 54 Ca 0.31 -0.22 0.01 0.00 -1.00 0.00 0.00 59.36 58.45 1a6m h GLU 54 Cb 0.02 -0.14 -0.02 0.00 0.50 0.00 0.00 28.75 29.11 1a6m h GLU 54 CO -0.05 0.89 0.27 0.52 -1.00 0.00 0.00 179.01 179.64 1a6m h MET 55 N 0.94 0.53 0.00 2.33 2.86 -0.71 -2.52 114.93 118.36 1a6m h MET 55 Ca 0.21 -0.03 -0.04 0.00 -2.06 0.00 0.00 59.70 57.78 1a6m h MET 55 Cb 0.30 -0.12 -0.01 0.00 0.06 0.00 0.00 31.60 31.84 1a6m h MET 55 CO -0.01 0.35 -0.17 0.87 1.06 0.00 0.00 176.91 179.01 1a6m h LYS 56 N 0.55 0.00 -0.01 1.72 1.79 -0.67 -2.59 116.57 117.36 1a6m h LYS 56 Ca 0.15 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.62 1a6m h LYS 56 Cb -0.05 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.60 1a6m h LYS 56 CO -0.04 0.17 -0.17 0.00 -1.08 0.00 0.00 179.45 178.33 1a6m n ALA 57 N -2.29 2.90 -2.58 3.86 0.00 -0.58 -4.84 120.51 116.99 1a6m n ALA 57 Ca -0.01 -0.35 -0.42 0.00 0.00 0.00 0.00 53.44 52.66 1a6m n ALA 57 Cb 0.30 -1.22 -0.05 0.00 0.00 0.00 0.00 19.45 18.47 1a6m n ALA 57 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1a6m s SER 58 N -2.45 6.52 0.27 0.00 0.15 -0.98 -4.91 113.70 112.30 1a6m s SER 58 Ca 0.27 0.26 0.02 0.00 0.70 0.00 0.00 55.95 57.20 1a6m s SER 58 Cb 0.20 -2.40 0.38 0.00 -1.71 0.00 0.00 66.02 62.49 1a6m s SER 58 CO 0.49 -0.78 1.70 -0.08 1.20 0.00 0.00 173.24 175.77 1a6m h GLU 59 N 8.59 0.52 -0.76 5.44 4.57 -1.88 -2.31 114.58 128.75 1a6m h GLU 59 Ca -0.25 -0.20 -0.03 0.00 -1.18 0.00 0.00 59.36 57.71 1a6m h GLU 59 Cb 1.09 -0.03 -0.03 0.00 -0.16 0.00 0.00 28.75 29.62 1a6m h GLU 59 CO 0.92 0.73 0.37 0.22 -1.18 0.00 0.00 179.01 180.07 1a6m h ASP 60 N 0.45 1.00 -0.55 1.04 3.58 -1.97 -0.13 116.42 119.85 1a6m h ASP 60 Ca 0.07 -0.13 -0.02 0.00 0.42 0.00 0.00 57.03 57.36 1a6m h ASP 60 Cb 0.69 -0.26 -0.03 0.00 1.72 0.00 0.00 39.33 41.46 1a6m h ASP 60 CO 0.05 0.85 0.26 0.25 -2.88 0.00 0.00 179.24 177.77 1a6m h LEU 61 N 1.08 0.72 -0.69 2.28 6.46 -1.84 -1.28 115.31 122.04 1a6m h LEU 61 Ca 0.26 -0.14 0.02 0.00 -0.12 0.00 0.00 57.88 57.91 1a6m h LEU 61 Cb 0.12 -0.19 -0.04 0.00 -0.73 0.00 0.00 40.66 39.82 1a6m h LEU 61 CO -0.03 0.66 0.43 0.50 -0.62 0.00 0.00 178.44 179.38 1a6m h LYS 62 N 0.74 0.83 -0.42 1.25 3.64 -0.90 -0.18 116.57 121.54 1a6m h LYS 62 Ca 0.19 -0.05 -0.00 0.00 -1.27 0.00 0.00 60.65 59.52 1a6m h LYS 62 Cb 0.13 -0.19 -0.02 0.00 -0.41 0.00 0.00 32.23 31.74 1a6m h LYS 62 CO -0.02 0.55 0.26 -0.22 -2.27 0.00 0.00 179.45 177.75 1a6m h LYS 63 N 0.86 0.56 -0.71 1.90 3.64 -0.80 -2.21 116.57 119.81 1a6m h LYS 63 Ca 0.27 -0.05 -0.04 0.00 -1.27 0.00 0.00 60.65 59.57 1a6m h LYS 63 Cb -0.01 -0.12 -0.03 0.00 -0.41 0.00 0.00 32.23 31.66 1a6m h LYS 63 CO -0.10 0.40 0.30 1.25 -2.27 0.00 0.00 179.45 179.03 1a6m h HIS 64 N 0.55 1.05 -0.58 1.91 2.76 -0.75 -2.03 115.15 118.05 1a6m h HIS 64 Ca 0.15 -0.06 0.01 0.00 -2.20 0.00 0.00 60.37 58.26 1a6m h HIS 64 Cb -0.02 -0.32 -0.03 0.00 1.55 0.00 0.00 27.41 28.59 1a6m h HIS 64 CO -0.04 0.79 0.39 0.78 -1.30 0.00 0.00 177.93 178.55 1a6m h GLY 65 N 1.08 0.82 0.95 5.26 0.00 -0.63 -0.29 103.07 110.27 1a6m h GLY 65 Ca 0.24 -0.30 -0.03 0.00 0.00 0.00 0.00 47.33 47.24 1a6m h GLY 65 CO -0.02 0.30 0.17 -2.08 0.00 0.00 0.00 176.54 174.90 1a6m h VAL 66 N 0.78 1.20 -0.41 4.60 2.07 -0.91 -1.36 116.25 122.23 1a6m h VAL 66 Ca 0.22 -0.64 0.05 0.00 0.82 0.00 0.00 66.70 67.15 1a6m h VAL 66 Cb -0.08 0.80 -0.05 0.00 -1.52 0.00 0.00 31.29 30.44 1a6m h VAL 66 CO -0.05 0.23 0.13 0.74 0.02 0.00 0.00 177.57 178.64 1a6m h THR 67 N 0.57 0.85 0.04 2.57 2.02 -0.58 0.26 112.91 118.64 1a6m h THR 67 Ca 0.15 -0.10 -0.00 0.00 0.77 0.00 0.00 66.41 67.23 1a6m h THR 67 Cb 0.20 0.55 0.00 0.00 -1.74 0.00 0.00 68.15 67.16 1a6m h THR 67 CO -0.01 0.05 -0.02 0.58 0.37 0.00 0.00 175.52 176.49 1a6m h VAL 68 N 0.28 1.06 -0.01 3.16 2.07 -0.89 -2.20 116.25 119.73 1a6m h VAL 68 Ca 0.19 -0.31 -0.12 0.00 0.82 0.00 0.00 66.70 67.28 1a6m h VAL 68 Cb 0.19 1.27 -0.02 0.00 -1.52 0.00 0.00 31.29 31.22 1a6m h VAL 68 CO -0.21 0.08 -0.56 -0.07 0.02 0.00 0.00 177.57 176.82 1a6m h LEU 69 N -0.18 0.04 -0.41 2.57 3.38 -1.11 -0.92 115.31 118.68 1a6m h LEU 69 Ca -0.00 -0.02 -0.03 0.00 0.09 0.00 0.00 57.88 57.92 1a6m h LEU 69 Cb 0.17 -0.01 -0.02 0.00 0.09 0.00 0.00 40.66 40.89 1a6m h LEU 69 CO 0.01 0.60 0.15 0.74 0.09 0.00 0.00 178.44 180.03 1a6m h THR 70 N 0.03 1.20 -0.32 0.22 2.02 -0.87 0.50 112.91 115.69 1a6m h THR 70 Ca -0.00 -0.63 -0.02 0.00 0.77 0.00 0.00 66.41 66.53 1a6m h THR 70 Cb 1.01 0.86 -0.01 0.00 -1.74 0.00 0.00 68.15 68.26 1a6m h THR 70 CO 0.08 0.23 0.13 0.00 0.37 0.00 0.00 175.52 176.32 1a6m h ALA 71 N 1.00 0.41 -0.65 6.16 0.00 -1.04 -2.14 119.26 123.00 1a6m h ALA 71 Ca 0.13 -0.12 -0.03 0.00 0.00 0.00 0.00 54.91 54.89 1a6m h ALA 71 Cb 0.21 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 17.84 1a6m h ALA 71 CO -0.01 0.01 0.29 1.25 0.00 0.00 0.00 179.25 180.79 1a6m h LEU 72 N 0.37 0.86 -0.85 0.00 5.85 -0.98 -2.14 115.31 118.41 1a6m h LEU 72 Ca 0.11 -0.15 -0.00 0.00 0.84 0.00 0.00 57.88 58.68 1a6m h LEU 72 Cb 0.17 -0.22 -0.04 0.00 0.37 0.00 0.00 40.66 40.94 1a6m h LEU 72 CO -0.01 0.77 0.52 1.23 -0.34 0.00 0.00 178.44 180.61 1a6m h GLY 73 N 0.90 1.24 1.14 3.75 0.00 -0.78 0.24 103.07 109.55 1a6m h GLY 73 Ca 0.22 -0.51 -0.02 0.00 0.00 0.00 0.00 47.33 47.02 1a6m h GLY 73 CO -0.02 0.50 0.41 0.00 0.00 0.00 0.00 176.54 177.43 1a6m h ALA 74 N 1.28 1.22 0.06 3.60 0.00 -1.11 -1.40 119.26 122.92 1a6m h ALA 74 Ca 0.31 -0.14 -0.00 0.00 0.00 0.00 0.00 54.91 55.08 1a6m h ALA 74 Cb -0.05 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 17.42 1a6m h ALA 74 CO -0.06 0.61 -0.03 0.82 0.00 0.00 0.00 179.25 180.60 1a6m h ILE 75 N 1.12 1.13 -0.96 0.00 2.04 -0.83 -3.21 117.51 116.81 1a6m h ILE 75 Ca 0.28 -0.62 0.05 0.00 1.00 0.00 0.00 64.86 65.57 1a6m h ILE 75 Cb 0.06 1.54 -0.06 0.00 -0.74 0.00 0.00 36.82 37.62 1a6m h ILE 75 CO -0.04 0.16 0.62 -0.07 0.00 0.00 0.00 178.15 178.81 1a6m h LEU 76 N -0.36 1.00 -0.51 1.44 3.38 -0.65 -1.47 115.31 118.14 1a6m h LEU 76 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1a6m h LEU 76 Cb 0.32 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 40.85 1a6m h LEU 76 CO 0.01 0.66 0.00 0.29 0.09 0.00 0.00 178.44 179.49 1a6m n LYS 77 N -4.51 0.12 0.00 1.13 5.02 -0.55 -1.31 118.16 118.06 1a6m n LYS 77 Ca 0.14 0.39 0.13 0.00 -2.02 0.00 0.00 58.31 56.95 1a6m n LYS 77 Cb 0.14 -1.75 0.60 0.00 -0.02 0.00 0.00 35.03 34.01 1a6m n LYS 77 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1a6m n LYS 78 N -1.98 0.03 -3.88 1.97 4.76 -0.55 -4.95 118.16 113.56 1a6m n LYS 78 Ca 0.02 0.02 -0.25 0.00 -2.87 0.00 0.00 58.31 55.24 1a6m n LYS 78 Cb 0.19 -1.50 -0.01 0.00 -1.84 0.00 0.00 35.03 31.87 1a6m n LYS 78 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 1a6m n LYS 79 N -1.48 -3.49 0.00 1.97 5.02 -0.43 -1.17 118.16 118.58 1a6m n LYS 79 Ca 0.07 0.45 0.00 0.00 -2.02 0.00 0.00 58.31 56.81 1a6m n LYS 79 Cb 0.32 -4.63 0.00 0.00 -0.02 0.00 0.00 35.03 30.70 1a6m n LYS 79 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1a6m n GLY 80 N -1.88 3.19 2.45 0.72 0.00 -1.26 -4.93 105.19 103.48 1a6m n GLY 80 Ca -0.30 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.36 1a6m n GLY 80 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1a6m n HIS 81 N -1.33 2.32 -1.16 1.61 8.25 -0.32 -4.61 115.22 119.98 1a6m n HIS 81 Ca 0.00 -2.64 0.05 0.00 -0.26 0.00 0.00 57.72 54.87 1a6m n HIS 81 Cb 0.00 -1.80 0.22 0.00 1.12 0.00 0.00 29.99 29.53 1a6m n HIS 81 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 1a6m n HIS 82 N 1.74 0.74 -0.19 4.41 1.44 -1.26 -4.77 115.22 117.32 1a6m n HIS 82 Ca 0.61 -1.13 -0.03 0.00 -2.01 0.00 0.00 57.72 55.16 1a6m n HIS 82 Cb 0.32 -0.33 0.08 0.00 0.12 0.00 0.00 29.99 30.18 1a6m n HIS 82 CO 0.00 0.00 0.00 0.93 -2.81 0.00 0.00 176.34 174.46 1a6m h GLU 83 N 1.17 0.53 -0.35 -1.40 3.07 -2.00 -1.21 114.58 114.40 1a6m h GLU 83 Ca 0.06 -0.03 -0.10 0.00 -0.50 0.00 0.00 59.36 58.79 1a6m h GLU 83 Cb 1.39 -0.12 -0.02 0.00 -0.84 0.00 0.00 28.75 29.17 1a6m h GLU 83 CO 0.21 0.35 -0.20 0.00 -1.40 0.00 0.00 179.01 177.97 1a6m h ALA 84 N 1.32 1.00 -0.12 3.43 0.00 -2.00 -2.69 119.26 120.20 1a6m h ALA 84 Ca 0.26 -0.35 -0.15 0.00 0.00 0.00 0.00 54.91 54.68 1a6m h ALA 84 Cb 0.19 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 1a6m h ALA 84 CO -0.19 0.59 -0.57 0.93 0.00 0.00 0.00 179.25 180.02 1a6m h GLU 85 N 0.59 0.36 0.00 0.00 3.07 -1.75 -3.27 114.58 113.57 1a6m h GLU 85 Ca 0.09 -0.23 -0.06 0.00 -0.50 0.00 0.00 59.36 58.65 1a6m h GLU 85 Cb 0.67 0.03 -0.01 0.00 -0.84 0.00 0.00 28.75 28.60 1a6m h GLU 85 CO 0.05 0.83 -0.30 -0.07 -1.40 0.00 0.00 179.01 178.12 1a6m h LEU 86 N 0.27 0.00 0.07 1.33 3.38 -0.94 -3.35 115.31 116.07 1a6m h LEU 86 Ca 0.00 0.00 0.03 0.00 0.09 0.00 0.00 57.88 58.00 1a6m h LEU 86 Cb 1.08 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.78 1a6m h LEU 86 CO 0.10 0.30 -0.35 0.50 0.09 0.00 0.00 178.44 179.08 1a6m h LYS 87 N 0.00 -0.53 -0.23 1.13 3.64 -1.54 0.23 116.57 119.27 1a6m h LYS 87 Ca -0.00 0.04 -0.10 0.00 -1.27 0.00 0.00 60.65 59.31 1a6m h LYS 87 Cb 1.08 0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 33.01 1a6m h LYS 87 CO 0.04 -0.35 -0.29 -1.00 -2.27 0.00 0.00 179.45 175.57 1a6m h PRO 88 N -0.55 0.47 -0.08 1.90 0.13 -1.76 -1.57 132.00 130.54 1a6m h PRO 88 Ca 0.04 -0.19 -0.01 0.00 -0.87 0.00 0.00 66.00 64.97 1a6m h PRO 88 Cb 0.60 -0.02 -0.00 0.00 0.13 0.00 0.00 31.00 31.71 1a6m h PRO 88 CO -0.24 0.72 0.00 1.25 -0.23 0.00 0.00 178.00 179.50 1a6m h LEU 89 N 0.41 0.13 -0.89 1.56 5.85 -1.58 -1.08 115.31 119.71 1a6m h LEU 89 Ca 0.05 -0.30 -0.03 0.00 0.84 0.00 0.00 57.88 58.45 1a6m h LEU 89 Cb 0.72 -0.03 -0.04 0.00 0.37 0.00 0.00 40.66 41.68 1a6m h LEU 89 CO 0.06 0.39 0.42 0.00 -0.34 0.00 0.00 178.44 178.97 1a6m h ALA 90 N 0.74 1.14 -0.21 1.25 0.00 -0.50 -0.32 119.26 121.36 1a6m h ALA 90 Ca 0.02 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 54.77 1a6m h ALA 90 Cb 0.32 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 1a6m h ALA 90 CO 0.00 0.66 0.11 1.96 0.00 0.00 0.00 179.25 181.98 1a6m h GLN 91 N 1.21 0.29 -0.46 0.00 1.08 -1.16 0.37 115.11 116.44 1a6m h GLN 91 Ca 0.29 -0.04 -0.08 0.00 -1.45 0.00 0.00 58.65 57.38 1a6m h GLN 91 Cb 0.10 -0.06 -0.02 0.00 -0.05 0.00 0.00 27.48 27.46 1a6m h GLN 91 CO -0.04 0.29 -0.02 0.66 -0.95 0.00 0.00 178.83 178.78 1a6m h SER 92 N 0.22 0.81 0.31 1.46 4.64 -1.04 -1.00 113.55 118.95 1a6m h SER 92 Ca 0.07 -0.32 -0.13 0.00 -0.47 0.00 0.00 61.79 60.94 1a6m h SER 92 Cb 0.09 -0.22 -0.01 0.00 -0.31 0.00 0.00 62.40 61.95 1a6m h SER 92 CO -0.01 0.93 -0.54 0.45 -0.87 0.00 0.00 176.83 176.79 1a6m h HIS 93 N 0.67 0.31 0.04 4.77 3.86 -0.91 0.17 115.15 124.06 1a6m h HIS 93 Ca 0.13 -0.11 -0.00 0.00 -1.16 0.00 0.00 60.37 59.23 1a6m h HIS 93 Cb 0.53 -0.06 0.00 0.00 1.06 0.00 0.00 27.41 28.94 1a6m h HIS 93 CO 0.04 0.73 -0.02 0.00 0.86 0.00 0.00 177.93 179.54 1a6m h ALA 94 N 1.25 -0.05 0.00 2.45 0.00 -0.90 0.15 119.26 122.16 1a6m h ALA 94 Ca 0.00 -0.32 -0.24 0.00 0.00 0.00 0.00 54.91 54.35 1a6m h ALA 94 Cb 1.01 0.02 -0.05 0.00 0.00 0.00 0.00 17.79 18.77 1a6m h ALA 94 CO 0.08 -0.18 -2.05 0.25 0.00 0.00 0.00 179.25 177.35 1a6m n THR 95 N -4.79 1.08 -0.09 0.00 -2.24 -0.38 -3.86 114.28 103.99 1a6m n THR 95 Ca -0.09 -0.74 -0.19 0.00 -2.27 0.00 0.00 64.05 60.76 1a6m n THR 95 Cb 0.32 -0.47 -0.06 0.00 -2.10 0.00 0.00 70.33 68.02 1a6m n THR 95 CO 0.00 0.00 0.00 1.17 -0.57 0.00 0.00 175.07 175.67 1a6m n LYS 96 N -2.70 0.42 0.13 -0.78 3.00 -0.36 -4.71 118.16 113.15 1a6m n LYS 96 Ca -0.21 0.18 0.12 0.00 -0.00 0.00 0.00 58.31 58.40 1a6m n LYS 96 Cb 0.96 -1.20 0.11 0.00 0.00 0.00 0.00 35.03 34.90 1a6m n LYS 96 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 1a6m h HIS 97 N -0.72 0.00 -5.66 5.64 -0.00 -0.86 -3.49 115.15 110.06 1a6m h HIS 97 Ca -0.42 0.00 -0.30 0.00 -0.00 0.00 0.00 60.37 59.65 1a6m h HIS 97 Cb 1.32 0.00 0.17 0.00 -0.00 0.00 0.00 27.41 28.90 1a6m h HIS 97 CO -0.11 0.00 -0.88 1.63 -0.00 0.00 0.00 177.93 178.57 1a6m n LYS 98 N -2.67 -1.99 -3.60 2.45 5.02 -0.38 -4.99 118.16 111.99 1a6m n LYS 98 Ca 0.02 0.76 -0.40 0.00 -2.02 0.00 0.00 58.31 56.67 1a6m n LYS 98 Cb 0.52 -5.37 -0.11 0.00 -0.02 0.00 0.00 35.03 30.05 1a6m n LYS 98 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1a6m s ILE 99 N -3.41 4.79 0.63 -0.18 -1.09 0.39 -5.03 121.20 117.30 1a6m s ILE 99 Ca 0.46 -0.48 -0.18 0.00 -2.23 0.00 0.00 60.65 58.22 1a6m s ILE 99 Cb -0.09 -3.51 -0.02 0.00 -1.58 0.00 0.00 42.46 37.27 1a6m s ILE 99 CO 0.77 -0.04 1.25 -2.84 -1.23 0.00 0.00 174.94 172.86 1a6m s PRO 100 N 1.63 2.69 0.37 2.79 0.02 -1.26 -4.71 135.00 136.52 1a6m s PRO 100 Ca 0.04 1.93 0.14 0.00 0.02 0.00 0.00 61.00 63.13 1a6m s PRO 100 Cb -0.18 -1.88 0.97 0.00 0.02 0.00 0.00 34.50 33.43 1a6m s PRO 100 CO 0.07 -1.46 1.79 0.82 -0.33 0.00 0.00 177.00 177.90 1a6m h ILE 101 N 0.60 0.63 -0.75 2.83 1.08 -1.98 0.45 117.51 120.36 1a6m h ILE 101 Ca -0.50 -0.18 0.11 0.00 -0.39 0.00 0.00 64.86 63.90 1a6m h ILE 101 Cb 1.32 0.05 -0.05 0.00 -3.07 0.00 0.00 36.82 35.07 1a6m h ILE 101 CO 0.54 0.10 0.49 0.50 -0.69 0.00 0.00 178.15 179.09 1a6m h LYS 102 N 0.53 0.57 0.00 2.37 1.63 -2.00 0.41 116.57 120.08 1a6m h LYS 102 Ca 0.56 -0.03 -0.08 0.00 -0.85 0.00 0.00 60.65 60.24 1a6m h LYS 102 Cb 1.20 -0.13 -0.01 0.00 -0.60 0.00 0.00 32.23 32.69 1a6m h LYS 102 CO -0.30 0.38 -0.39 1.88 -3.45 0.00 0.00 179.45 177.56 1a6m h TYR 103 N 0.59 0.00 -0.29 1.91 -1.99 -1.25 -1.00 116.97 114.94 1a6m h TYR 103 Ca 0.35 0.00 -0.08 0.00 2.00 0.00 0.00 58.73 61.00 1a6m h TYR 103 Cb 0.58 0.00 -0.02 0.00 2.00 0.00 0.00 36.73 39.29 1a6m h TYR 103 CO -0.00 0.39 -0.16 -0.07 -0.00 0.00 0.00 178.16 178.32 1a6m h LEU 104 N 0.00 0.49 -0.60 3.88 3.38 -0.90 -1.33 115.31 120.23 1a6m h LEU 104 Ca -0.00 -0.14 -0.01 0.00 0.09 0.00 0.00 57.88 57.82 1a6m h LEU 104 Cb 0.81 -0.13 -0.03 0.00 0.09 0.00 0.00 40.66 41.40 1a6m h LEU 104 CO 0.05 0.68 0.34 -0.08 0.09 0.00 0.00 178.44 179.52 1a6m h GLU 105 N 0.46 0.83 -0.41 1.13 4.81 -0.41 -1.50 114.58 119.48 1a6m h GLU 105 Ca 0.08 -0.09 -0.01 0.00 -0.13 0.00 0.00 59.36 59.21 1a6m h GLU 105 Cb 0.55 -0.17 -0.02 0.00 0.63 0.00 0.00 28.75 29.74 1a6m h GLU 105 CO 0.04 0.62 0.21 0.74 -0.73 0.00 0.00 179.01 179.88 1a6m h PHE 106 N 0.81 0.59 -0.22 0.92 0.04 -0.83 -1.12 116.94 117.13 1a6m h PHE 106 Ca 0.21 -0.03 -0.08 0.00 2.80 0.00 0.00 57.97 60.87 1a6m h PHE 106 Cb 0.02 -0.18 -0.01 0.00 2.20 0.00 0.00 35.95 37.97 1a6m h PHE 106 CO -0.01 0.48 -0.23 0.97 -0.60 0.00 0.00 178.31 178.91 1a6m h ILE 107 N 0.53 1.25 -0.79 -0.55 2.10 -1.15 -1.86 117.51 117.03 1a6m h ILE 107 Ca 0.14 -1.18 0.00 0.00 1.08 0.00 0.00 64.86 64.91 1a6m h ILE 107 Cb 0.10 1.33 -0.04 0.00 -1.09 0.00 0.00 36.82 37.13 1a6m h ILE 107 CO -0.02 0.37 0.50 0.28 -1.08 0.00 0.00 178.15 178.20 1a6m h SER 108 N 0.37 0.93 -0.83 2.19 0.02 -0.79 0.36 113.55 115.80 1a6m h SER 108 Ca 0.06 -0.04 -0.03 0.00 -0.84 0.00 0.00 61.79 60.94 1a6m h SER 108 Cb 0.61 -0.23 -0.04 0.00 0.14 0.00 0.00 62.40 62.87 1a6m h SER 108 CO 0.04 0.70 0.42 -0.33 -1.14 0.00 0.00 176.83 176.52 1a6m h GLU 109 N 1.08 1.19 -0.61 3.45 5.08 -0.77 -1.49 114.58 122.51 1a6m h GLU 109 Ca 0.29 -0.16 -0.10 0.00 -1.00 0.00 0.00 59.36 58.39 1a6m h GLU 109 Cb -0.08 -0.22 -0.02 0.00 0.50 0.00 0.00 28.75 28.92 1a6m h GLU 109 CO -0.06 0.90 -0.00 0.00 -1.00 0.00 0.00 179.01 178.85 1a6m h ALA 110 N 1.27 0.82 0.02 3.43 0.00 -0.81 -0.86 119.26 123.13 1a6m h ALA 110 Ca 0.29 -0.31 0.01 0.00 0.00 0.00 0.00 54.91 54.90 1a6m h ALA 110 Cb 0.09 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.64 1a6m h ALA 110 CO -0.04 0.67 -0.09 0.82 0.00 0.00 0.00 179.25 180.61 1a6m h ILE 111 N 0.98 0.78 -0.68 0.00 2.04 -0.67 -1.28 117.51 118.68 1a6m h ILE 111 Ca 0.17 0.00 0.01 0.00 1.00 0.00 0.00 64.86 66.04 1a6m h ILE 111 Cb 0.56 0.78 -0.03 0.00 -0.74 0.00 0.00 36.82 37.39 1a6m h ILE 111 CO 0.03 0.00 0.45 0.40 0.00 0.00 0.00 178.15 179.03 1a6m h ILE 112 N -0.16 1.17 -0.33 -0.67 2.04 -1.09 -0.55 117.51 117.92 1a6m h ILE 112 Ca 0.03 -0.31 -0.00 0.00 1.00 0.00 0.00 64.86 65.57 1a6m h ILE 112 Cb 0.19 0.18 -0.02 0.00 -0.74 0.00 0.00 36.82 36.43 1a6m h ILE 112 CO -0.08 0.17 0.20 -0.74 0.00 0.00 0.00 178.15 177.70 1a6m h HIS 113 N 0.92 0.44 -0.51 1.37 2.76 -0.92 -1.49 115.15 117.73 1a6m h HIS 113 Ca 0.25 -0.00 -0.10 0.00 -2.20 0.00 0.00 60.37 58.32 1a6m h HIS 113 Cb -0.11 -0.15 -0.02 0.00 1.55 0.00 0.00 27.41 28.69 1a6m h HIS 113 CO -0.03 0.33 -0.07 0.28 -1.30 0.00 0.00 177.93 177.14 1a6m h VAL 114 N 0.43 1.26 -0.74 5.26 2.07 -0.98 -1.61 116.25 121.94 1a6m h VAL 114 Ca 0.12 -1.18 -0.03 0.00 0.82 0.00 0.00 66.70 66.43 1a6m h VAL 114 Cb 0.02 0.94 -0.03 0.00 -1.52 0.00 0.00 31.29 30.70 1a6m h VAL 114 CO -0.02 0.41 0.34 -0.07 0.02 0.00 0.00 177.57 178.25 1a6m h LEU 115 N 0.83 0.96 -0.51 2.57 3.38 -0.94 -0.31 115.31 121.29 1a6m h LEU 115 Ca 0.14 -0.11 -0.05 0.00 0.09 0.00 0.00 57.88 57.94 1a6m h LEU 115 Cb 0.59 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 41.08 1a6m h LEU 115 CO 0.04 0.82 0.11 -0.74 0.09 0.00 0.00 178.44 178.76 1a6m h HIS 116 N 1.05 0.87 -0.58 1.13 2.76 -0.88 0.28 115.15 119.78 1a6m h HIS 116 Ca 0.25 -0.11 -0.07 0.00 -2.20 0.00 0.00 60.37 58.24 1a6m h HIS 116 Cb 0.13 -0.24 -0.02 0.00 1.55 0.00 0.00 27.41 28.82 1a6m h HIS 116 CO 0.01 0.78 0.08 1.03 -1.30 0.00 0.00 177.93 178.53 1a6m h SER 117 N 0.72 0.93 0.90 3.26 0.87 -0.85 -3.15 113.55 116.21 1a6m h SER 117 Ca 0.16 -0.27 -0.21 0.00 -1.23 0.00 0.00 61.79 60.24 1a6m h SER 117 Cb 0.36 -0.25 -0.03 0.00 -0.44 0.00 0.00 62.40 62.04 1a6m h SER 117 CO 0.00 0.96 -1.18 0.03 -0.53 0.00 0.00 176.83 176.12 1a6m h ARG 118 N 0.86 0.00 -1.19 2.24 3.08 -0.97 -3.40 114.38 114.99 1a6m h ARG 118 Ca 0.17 0.00 -0.42 0.00 0.07 0.00 0.00 59.98 59.81 1a6m h ARG 118 Cb 0.44 0.00 -0.40 0.00 0.08 0.00 0.00 29.97 30.09 1a6m h ARG 118 CO 0.01 0.66 -1.10 0.72 -1.07 0.00 0.00 179.97 179.19 1a6m n HIS 119 N -3.17 1.55 -0.36 3.04 8.25 0.08 -4.96 115.22 119.65 1a6m n HIS 119 Ca -0.06 -2.95 0.01 0.00 -0.26 0.00 0.00 57.72 54.46 1a6m n HIS 119 Cb 0.92 -0.33 0.16 0.00 1.12 0.00 0.00 29.99 31.86 1a6m n HIS 119 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 1a6m h PRO 120 N 2.92 1.19 0.00 -0.41 0.13 -1.72 -1.14 132.00 132.98 1a6m h PRO 120 Ca -0.01 -0.07 0.00 0.00 -0.87 0.00 0.00 66.00 65.05 1a6m h PRO 120 Cb 1.10 -0.27 0.00 0.00 0.13 0.00 0.00 31.00 31.97 1a6m h PRO 120 CO 0.57 0.79 0.00 0.78 -0.23 0.00 0.00 178.00 179.91 1a6m h GLY 121 N 1.23 0.00 -0.77 1.56 0.00 -1.93 -2.11 103.07 101.05 1a6m h GLY 121 Ca 0.40 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.73 1a6m h GLY 121 CO -0.13 0.00 0.00 1.22 0.00 0.00 0.00 176.54 177.63 1a6m n ASP 122 N -2.90 3.01 -2.74 0.19 8.00 -0.52 -4.65 116.55 116.94 1a6m n ASP 122 Ca -0.01 -2.89 -0.04 0.00 0.71 0.00 0.00 54.79 52.56 1a6m n ASP 122 Cb 0.19 -0.43 0.07 0.00 -0.02 0.00 0.00 41.12 40.92 1a6m n ASP 122 CO 0.00 0.00 0.00 0.33 -0.39 0.00 0.00 177.20 177.14 1a6m n PHE 123 N -0.83 0.18 -0.81 1.24 7.35 -0.66 -4.56 117.46 119.37 1a6m n PHE 123 Ca 0.17 -2.22 -0.16 0.00 -0.76 0.00 0.00 57.45 54.47 1a6m n PHE 123 Cb 0.70 0.27 0.14 0.00 0.35 0.00 0.00 39.48 40.94 1a6m n PHE 123 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 1a6m n GLY 124 N -0.62 -2.60 0.38 7.13 0.00 -1.20 -4.54 105.19 103.73 1a6m n GLY 124 Ca 0.02 -1.48 -0.01 0.00 0.00 0.00 0.00 46.02 44.56 1a6m n GLY 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a6m h ALA 125 N -2.40 1.33 -0.22 4.61 0.00 -1.98 0.10 119.26 120.70 1a6m h ALA 125 Ca -0.23 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.63 1a6m h ALA 125 Cb 0.69 -0.37 -0.01 0.00 0.00 0.00 0.00 17.79 18.10 1a6m h ALA 125 CO 0.15 0.60 0.15 -0.44 0.00 0.00 0.00 179.25 179.70 1a6m h ASP 126 N 1.29 0.25 -0.36 0.00 3.32 -2.00 0.11 116.42 119.04 1a6m h ASP 126 Ca 0.38 -0.01 -0.09 0.00 0.02 0.00 0.00 57.03 57.33 1a6m h ASP 126 Cb -0.07 -0.06 -0.02 0.00 0.22 0.00 0.00 39.33 39.40 1a6m h ASP 126 CO -0.10 0.19 -0.09 0.00 -1.72 0.00 0.00 179.24 177.52 1a6m h ALA 127 N 1.08 1.01 -0.45 3.45 0.00 -1.70 -1.44 119.26 121.22 1a6m h ALA 127 Ca 0.08 -0.31 -0.00 0.00 0.00 0.00 0.00 54.91 54.68 1a6m h ALA 127 Cb -0.03 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.56 1a6m h ALA 127 CO -0.02 0.60 0.26 0.37 0.00 0.00 0.00 179.25 180.46 1a6m h GLN 128 N 0.72 0.61 -0.71 0.00 4.15 -0.52 0.04 115.11 119.40 1a6m h GLN 128 Ca 0.13 -0.06 -0.01 0.00 0.77 0.00 0.00 58.65 59.47 1a6m h GLN 128 Cb 0.56 -0.13 -0.03 0.00 0.21 0.00 0.00 27.48 28.10 1a6m h GLN 128 CO 0.03 0.46 0.39 0.78 -1.93 0.00 0.00 178.83 178.57 1a6m h GLY 129 N 0.59 1.07 0.99 2.39 0.00 -0.76 -0.35 103.07 106.99 1a6m h GLY 129 Ca 0.16 -0.49 -0.05 0.00 0.00 0.00 0.00 47.33 46.95 1a6m h GLY 129 CO -0.03 0.47 0.11 0.00 0.00 0.00 0.00 176.54 177.09 1a6m h ALA 130 N 1.20 0.68 -0.62 3.60 0.00 -0.99 -1.15 119.26 121.98 1a6m h ALA 130 Ca 0.25 -0.22 -0.07 0.00 0.00 0.00 0.00 54.91 54.87 1a6m h ALA 130 Cb 0.04 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.61 1a6m h ALA 130 CO -0.04 0.39 0.09 1.98 0.00 0.00 0.00 179.25 181.67 1a6m h MET 131 N 0.72 1.01 -0.63 0.00 -1.53 -0.84 -0.65 114.93 113.02 1a6m h MET 131 Ca 0.16 -0.26 0.02 0.00 -3.44 0.00 0.00 59.70 56.18 1a6m h MET 131 Cb 0.35 -0.12 -0.04 0.00 -0.55 0.00 0.00 31.60 31.24 1a6m h MET 131 CO 0.00 0.94 0.39 -0.97 0.14 0.00 0.00 176.91 177.41 1a6m h ASN 132 N 0.95 0.65 -0.78 1.39 -1.24 -0.84 -0.38 115.58 115.33 1a6m h ASN 132 Ca 0.19 -0.00 -0.04 0.00 0.71 0.00 0.00 56.30 57.16 1a6m h ASN 132 Cb 0.42 -0.14 -0.04 0.00 0.73 0.00 0.00 38.32 39.29 1a6m h ASN 132 CO 0.01 0.46 0.35 0.50 -1.29 0.00 0.00 177.43 177.46 1a6m h LYS 133 N 0.78 1.14 -0.64 6.67 3.64 -0.66 0.73 116.57 128.23 1a6m h LYS 133 Ca 0.25 -0.18 -0.07 0.00 -1.27 0.00 0.00 60.65 59.38 1a6m h LYS 133 Cb 0.00 -0.20 -0.03 0.00 -0.41 0.00 0.00 32.23 31.60 1a6m h LYS 133 CO -0.09 0.90 0.12 0.00 -2.27 0.00 0.00 179.45 178.11 1a6m h ALA 134 N 1.18 0.85 -0.01 5.00 0.00 -0.58 -0.63 119.26 125.08 1a6m h ALA 134 Ca 0.26 -0.25 -0.17 0.00 0.00 0.00 0.00 54.91 54.75 1a6m h ALA 134 Cb 0.16 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 1a6m h ALA 134 CO -0.03 0.59 -0.76 -0.07 0.00 0.00 0.00 179.25 178.98 1a6m h LEU 135 N 0.97 0.09 -0.47 0.00 3.38 -0.81 -1.82 115.31 116.66 1a6m h LEU 135 Ca 0.20 -0.07 -0.01 0.00 0.09 0.00 0.00 57.88 58.10 1a6m h LEU 135 Cb 0.41 -0.03 -0.02 0.00 0.09 0.00 0.00 40.66 41.11 1a6m h LEU 135 CO 0.01 0.82 0.27 -0.33 0.09 0.00 0.00 178.44 179.29 1a6m h GLU 136 N 0.04 0.64 -0.67 1.13 5.08 -0.66 -1.29 114.58 118.85 1a6m h GLU 136 Ca -0.02 -0.07 0.00 0.00 -1.00 0.00 0.00 59.36 58.28 1a6m h GLU 136 Cb 1.35 -0.13 -0.03 0.00 0.50 0.00 0.00 28.75 30.43 1a6m h GLU 136 CO 0.11 0.49 0.43 1.25 -1.00 0.00 0.00 179.01 180.29 1a6m h LEU 137 N 0.62 0.79 -0.18 1.33 5.85 -0.86 0.16 115.31 123.02 1a6m h LEU 137 Ca 0.17 -0.04 0.05 0.00 0.84 0.00 0.00 57.88 58.90 1a6m h LEU 137 Cb 0.03 -0.20 -0.06 0.00 0.37 0.00 0.00 40.66 40.80 1a6m h LEU 137 CO -0.03 0.59 -0.17 0.15 -0.34 0.00 0.00 178.44 178.64 1a6m h PHE 138 N 0.91 -0.43 -0.56 1.25 3.57 -1.16 -1.04 116.94 119.47 1a6m h PHE 138 Ca 0.24 0.03 -0.04 0.00 3.53 0.00 0.00 57.97 61.73 1a6m h PHE 138 Cb -0.07 0.22 -0.02 0.00 2.79 0.00 0.00 35.95 38.86 1a6m h PHE 138 CO -0.02 -0.24 0.20 0.00 -2.23 0.00 0.00 178.31 176.02 1a6m h ARG 139 N -0.19 0.86 -0.32 1.11 3.08 -0.80 -0.78 114.38 117.34 1a6m h ARG 139 Ca 0.11 -0.17 0.05 0.00 0.07 0.00 0.00 59.98 60.04 1a6m h ARG 139 Cb 0.36 -0.13 -0.04 0.00 0.08 0.00 0.00 29.97 30.23 1a6m h ARG 139 CO -0.29 0.76 0.05 -0.22 -1.07 0.00 0.00 179.97 179.19 1a6m h LYS 140 N 0.78 0.15 -0.14 0.04 3.64 -0.34 0.15 116.57 120.85 1a6m h LYS 140 Ca 0.18 -0.01 -0.19 0.00 -1.27 0.00 0.00 60.65 59.37 1a6m h LYS 140 Cb 0.24 -0.03 -0.00 0.00 -0.41 0.00 0.00 32.23 32.03 1a6m h LYS 140 CO -0.01 0.10 -0.68 -0.44 -2.27 0.00 0.00 179.45 176.15 1a6m h ASP 141 N 0.16 0.67 -0.50 4.20 3.32 -0.96 -1.84 116.42 121.46 1a6m h ASP 141 Ca 0.15 -0.41 -0.02 0.00 0.02 0.00 0.00 57.03 56.78 1a6m h ASP 141 Cb 0.18 -0.19 -0.02 0.00 0.22 0.00 0.00 39.33 39.51 1a6m h ASP 141 CO -0.21 1.16 0.24 0.40 -1.72 0.00 0.00 179.24 179.11 1a6m h ILE 142 N 0.41 1.19 -0.70 0.35 2.04 -0.98 -2.94 117.51 116.88 1a6m h ILE 142 Ca -0.02 -0.53 0.02 0.00 1.00 0.00 0.00 64.86 65.33 1a6m h ILE 142 Cb 1.26 0.62 -0.04 0.00 -0.74 0.00 0.00 36.82 37.93 1a6m h ILE 142 CO 0.13 0.21 0.46 0.00 0.00 0.00 0.00 178.15 178.95 1a6m h ALA 143 N 1.08 1.56 -0.50 1.87 0.00 -0.44 0.31 119.26 123.14 1a6m h ALA 143 Ca 0.17 -0.04 -0.08 0.00 0.00 0.00 0.00 54.91 54.97 1a6m h ALA 143 Cb 0.11 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.62 1a6m h ALA 143 CO -0.02 0.39 0.01 0.00 0.00 0.00 0.00 179.25 179.62 1a6m h ALA 144 N 1.58 1.06 -0.38 0.00 0.00 -1.17 -0.39 119.26 119.96 1a6m h ALA 144 Ca 0.27 -0.27 -0.11 0.00 0.00 0.00 0.00 54.91 54.80 1a6m h ALA 144 Cb -0.01 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 1a6m h ALA 144 CO -0.07 0.59 -0.19 0.87 0.00 0.00 0.00 179.25 180.45 1a6m h LYS 145 N 0.78 0.80 -0.59 0.00 1.79 -1.14 -2.10 116.57 116.11 1a6m h LYS 145 Ca 0.15 -0.35 0.07 0.00 -2.18 0.00 0.00 60.65 58.34 1a6m h LYS 145 Cb 0.46 -0.02 -0.06 0.00 -1.58 0.00 0.00 32.23 31.03 1a6m h LYS 145 CO 0.02 0.98 0.26 1.88 -1.08 0.00 0.00 179.45 181.51 1a6m h TYR 146 N 0.60 0.47 -0.37 -1.35 -1.99 -0.64 -2.09 116.97 111.60 1a6m h TYR 146 Ca 0.08 0.03 -0.01 0.00 2.00 0.00 0.00 58.73 60.82 1a6m h TYR 146 Cb 0.74 -0.12 -0.02 0.00 2.00 0.00 0.00 36.73 39.33 1a6m h TYR 146 CO 0.06 0.18 0.17 -0.22 -0.00 0.00 0.00 178.16 178.35 1a6m h LYS 147 N 0.48 0.53 -0.64 4.88 3.64 -0.89 -0.43 116.57 124.14 1a6m h LYS 147 Ca 0.28 -0.08 0.12 0.00 -1.27 0.00 0.00 60.65 59.70 1a6m h LYS 147 Cb 0.27 -0.09 -0.09 0.00 -0.41 0.00 0.00 32.23 31.91 1a6m h LYS 147 CO -0.24 0.48 0.15 1.49 -2.27 0.00 0.00 179.45 179.07 1a6m h GLU 148 N 0.45 0.27 0.00 1.90 4.81 -1.02 -1.65 114.58 119.35 1a6m h GLU 148 Ca 0.12 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.34 1a6m h GLU 148 Cb 0.13 -0.06 0.00 0.00 0.63 0.00 0.00 28.75 29.45 1a6m h GLU 148 CO -0.01 0.18 0.00 1.28 -0.73 0.00 0.00 179.01 179.73 1a6m n LEU 149 N -5.12 0.00 0.00 1.64 4.77 -0.80 -4.91 117.00 112.58 1a6m n LEU 149 Ca 0.10 0.29 0.00 0.00 -0.03 0.00 0.00 56.01 56.38 1a6m n LEU 149 Cb 0.35 -0.29 0.00 0.00 -2.33 0.00 0.00 43.42 41.15 1a6m n LEU 149 CO 0.16 -0.00 0.00 0.61 -1.33 0.00 0.00 177.39 176.83 1a6m n GLY 150 N 1.25 0.50 0.31 -0.72 0.00 -0.32 -5.07 105.19 101.14 1a6m n GLY 150 Ca 0.14 -0.86 0.04 0.00 0.00 0.00 0.00 46.02 45.34 1a6m n GLY 150 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60