#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 106m s VAL 1 N 0.00 -0.05 0.23 3.17 1.01 -1.26 -5.07 120.40 118.43 106m s VAL 1 Ca 0.00 0.19 -0.07 0.00 0.00 0.00 0.00 61.98 62.10 106m s VAL 1 Cb 0.00 -0.10 -0.06 0.00 0.00 0.00 0.00 36.38 36.22 106m s VAL 1 CO 0.00 0.08 0.51 -0.76 0.00 0.00 0.00 175.10 174.92 106m s LEU 2 N 0.97 4.16 0.65 3.92 1.02 -1.26 -5.08 118.68 123.06 106m s LEU 2 Ca -0.08 0.77 -0.08 0.00 0.02 0.00 0.00 54.13 54.75 106m s LEU 2 Cb -0.11 -3.54 0.02 0.00 0.02 0.00 0.00 46.19 42.58 106m s LEU 2 CO -0.03 -0.08 1.00 -0.94 0.02 0.00 0.00 176.35 176.32 106m s SER 3 N -2.64 5.41 0.32 2.29 1.04 -1.26 -4.91 113.70 113.95 106m s SER 3 Ca 0.45 0.84 0.00 0.00 0.48 0.00 0.00 55.95 57.72 106m s SER 3 Cb -0.11 -1.71 0.53 0.00 0.10 0.00 0.00 66.02 64.84 106m s SER 3 CO 0.25 -1.26 1.96 -0.08 0.98 0.00 0.00 173.24 175.09 106m h GLU 4 N -0.44 0.90 -1.00 4.02 4.57 -1.99 -1.94 114.58 118.71 106m h GLU 4 Ca -0.45 -0.08 0.02 0.00 -1.18 0.00 0.00 59.36 57.67 106m h GLU 4 Cb 1.26 -0.19 -0.05 0.00 -0.16 0.00 0.00 28.75 29.61 106m h GLU 4 CO 0.62 0.64 0.66 0.78 -1.18 0.00 0.00 179.01 180.53 106m h GLY 5 N 0.95 1.43 1.07 1.92 0.00 -1.99 0.66 103.07 107.11 106m h GLY 5 Ca 0.24 -0.51 -0.16 0.00 0.00 0.00 0.00 47.33 46.90 106m h GLY 5 CO -0.04 0.47 -0.44 0.83 0.00 0.00 0.00 176.54 177.36 106m h GLU 6 N 1.31 0.81 -0.67 4.80 5.08 -1.77 -2.69 114.58 121.44 106m h GLU 6 Ca 0.38 -0.48 -0.01 0.00 -1.00 0.00 0.00 59.36 58.24 106m h GLU 6 Cb -0.08 0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.18 106m h GLU 6 CO -0.10 1.12 0.36 -1.49 -1.00 0.00 0.00 179.01 177.89 106m h TRP 7 N 0.58 0.91 -0.60 4.33 4.06 -0.82 -1.92 115.95 122.50 106m h TRP 7 Ca 0.03 -0.02 -0.05 0.00 2.06 0.00 0.00 58.89 60.91 106m h TRP 7 Cb 1.04 -0.29 -0.03 0.00 -1.00 0.00 0.00 29.16 28.88 106m h TRP 7 CO 0.07 0.64 0.17 1.96 -3.56 0.00 0.00 178.44 177.72 106m h GLN 8 N 0.93 0.91 -0.62 0.49 1.08 -0.72 0.61 115.11 117.80 106m h GLN 8 Ca 0.24 -0.18 -0.08 0.00 -1.45 0.00 0.00 58.65 57.17 106m h GLN 8 Cb 0.04 -0.14 -0.02 0.00 -0.05 0.00 0.00 27.48 27.31 106m h GLN 8 CO -0.04 0.80 0.06 -0.07 -0.95 0.00 0.00 178.83 178.63 106m h LEU 9 N 0.88 1.01 -0.07 1.46 3.38 -1.05 -0.79 115.31 120.14 106m h LEU 9 Ca 0.19 -0.28 -0.01 0.00 0.09 0.00 0.00 57.88 57.87 106m h LEU 9 Cb 0.28 -0.27 -0.00 0.00 0.09 0.00 0.00 40.66 40.76 106m h LEU 9 CO -0.01 1.04 -0.00 0.58 0.09 0.00 0.00 178.44 180.14 106m h VAL 10 N 0.95 1.25 0.00 1.22 2.07 -0.85 -2.91 116.25 117.99 106m h VAL 10 Ca 0.18 -0.79 -0.05 0.00 0.82 0.00 0.00 66.70 66.86 106m h VAL 10 Cb 0.48 1.66 -0.01 0.00 -1.52 0.00 0.00 31.29 31.90 106m h VAL 10 CO 0.02 0.22 -0.22 -0.07 0.02 0.00 0.00 177.57 177.53 106m h LEU 11 N -0.17 0.00 -0.14 2.57 3.38 -0.84 -1.53 115.31 118.57 106m h LEU 11 Ca 0.02 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.94 106m h LEU 11 Cb 0.35 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.09 106m h LEU 11 CO 0.00 0.22 -0.11 -0.74 0.09 0.00 0.00 178.44 177.91 106m h HIS 12 N 0.00 0.38 -0.01 1.13 2.76 -1.08 -1.16 115.15 117.16 106m h HIS 12 Ca -0.00 -0.11 -0.14 0.00 -2.20 0.00 0.00 60.37 57.92 106m h HIS 12 Cb 0.77 -0.08 -0.02 0.00 1.55 0.00 0.00 27.41 29.63 106m h HIS 12 CO 0.00 0.69 -0.65 -0.24 -1.30 0.00 0.00 177.93 176.44 106m h VAL 13 N -0.04 1.45 -0.06 5.26 3.04 -1.40 -2.95 116.25 121.54 106m h VAL 13 Ca 0.03 -2.17 -0.06 0.00 -1.01 0.00 0.00 66.70 63.48 106m h VAL 13 Cb 0.62 2.16 -0.01 0.00 -2.01 0.00 0.00 31.29 32.05 106m h VAL 13 CO 0.03 0.63 -0.26 -0.25 -1.01 0.00 0.00 177.57 176.70 106m h TRP 14 N 0.04 0.12 -0.00 3.17 2.91 -1.17 -1.51 115.95 119.51 106m h TRP 14 Ca -0.01 -0.02 -0.04 0.00 1.13 0.00 0.00 58.89 59.95 106m h TRP 14 Cb 1.15 -0.03 -0.01 0.00 -0.51 0.00 0.00 29.16 29.76 106m h TRP 14 CO 0.01 0.36 -0.21 0.00 -1.03 0.00 0.00 178.44 177.58 106m h ALA 15 N 1.64 1.65 -0.01 2.65 0.00 -1.02 -0.95 119.26 123.22 106m h ALA 15 Ca 0.02 -0.19 -0.20 0.00 0.00 0.00 0.00 54.91 54.53 106m h ALA 15 Cb 0.52 -0.03 0.02 0.00 0.00 0.00 0.00 17.79 18.29 106m h ALA 15 CO 0.04 0.26 -0.78 0.87 0.00 0.00 0.00 179.25 179.64 106m h LYS 16 N 0.01 0.55 -0.74 0.00 1.79 -1.34 -3.21 116.57 113.62 106m h LYS 16 Ca -0.00 -0.57 0.06 0.00 -2.18 0.00 0.00 60.65 57.95 106m h LYS 16 Cb 0.37 0.16 -0.06 0.00 -1.58 0.00 0.00 32.23 31.12 106m h LYS 16 CO 0.03 1.20 0.44 0.28 -1.08 0.00 0.00 179.45 180.31 106m h VAL 17 N 0.13 1.01 0.00 0.50 2.07 -0.84 -2.32 116.25 116.80 106m h VAL 17 Ca -0.09 -0.28 0.00 0.00 0.82 0.00 0.00 66.70 67.15 106m h VAL 17 Cb 1.46 0.13 0.00 0.00 -1.52 0.00 0.00 31.29 31.37 106m h VAL 17 CO 0.15 0.15 0.00 -0.62 0.02 0.00 0.00 177.57 177.27 106m n GLU 18 N -4.71 0.05 0.18 1.57 1.02 -0.41 -1.40 120.64 116.94 106m n GLU 18 Ca 0.10 0.44 0.14 0.00 -0.02 0.00 0.00 57.16 57.81 106m n GLU 18 Cb 0.16 -1.63 0.52 0.00 -0.02 0.00 0.00 31.44 30.46 106m n GLU 18 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 106m h ALA 19 N 2.19 1.00 -1.21 0.62 0.00 -1.46 -3.36 119.26 117.04 106m h ALA 19 Ca 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 54.91 54.53 106m h ALA 19 Cb 0.13 0.00 -0.26 0.00 0.00 0.00 0.00 17.79 17.66 106m h ALA 19 CO 0.00 0.00 -0.77 -3.47 0.00 0.00 0.00 179.25 175.01 106m n ASP 20 N -2.56 -1.65 0.05 0.00 2.03 -0.50 -5.03 116.55 108.90 106m n ASP 20 Ca 0.02 -2.88 -0.13 0.00 0.52 0.00 0.00 54.79 52.32 106m n ASP 20 Cb 0.30 0.65 -0.08 0.00 -0.72 0.00 0.00 41.12 41.27 106m n ASP 20 CO 0.00 0.00 0.00 0.58 -1.92 0.00 0.00 177.20 175.86 106m h VAL 21 N 3.34 1.01 -0.69 5.18 2.07 -1.71 -2.47 116.25 122.98 106m h VAL 21 Ca 0.03 -0.18 0.01 0.00 0.82 0.00 0.00 66.70 67.38 106m h VAL 21 Cb 0.98 1.13 -0.04 0.00 -1.52 0.00 0.00 31.29 31.85 106m h VAL 21 CO 0.32 0.05 0.45 0.00 0.02 0.00 0.00 177.57 178.40 106m h ALA 22 N 0.81 0.88 -0.49 1.67 0.00 -1.92 -0.82 119.26 119.39 106m h ALA 22 Ca -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 54.82 106m h ALA 22 Cb 0.12 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.63 106m h ALA 22 CO 0.01 0.28 0.15 0.78 0.00 0.00 0.00 179.25 180.47 106m h GLY 23 N 0.91 0.82 1.08 0.00 0.00 -1.95 -1.35 103.07 102.59 106m h GLY 23 Ca 0.26 -0.48 -0.11 0.00 0.00 0.00 0.00 47.33 46.99 106m h GLY 23 CO -0.06 0.45 -0.10 0.45 0.00 0.00 0.00 176.54 177.28 106m h HIS 24 N 0.66 1.12 -0.68 5.60 3.86 -1.32 -1.69 115.15 122.69 106m h HIS 24 Ca 0.16 -0.23 0.03 0.00 -1.16 0.00 0.00 60.37 59.17 106m h HIS 24 Cb 0.27 -0.28 -0.04 0.00 1.06 0.00 0.00 27.41 28.42 106m h HIS 24 CO 0.01 1.04 0.42 0.78 0.86 0.00 0.00 177.93 181.05 106m h GLY 25 N 0.87 0.99 0.92 2.45 0.00 -0.94 -1.33 103.07 106.03 106m h GLY 25 Ca 0.14 -0.32 -0.02 0.00 0.00 0.00 0.00 47.33 47.13 106m h GLY 25 CO 0.05 0.26 -0.19 -1.61 0.00 0.00 0.00 176.54 175.05 106m h GLN 26 N 0.83 -0.52 -0.46 4.80 4.15 -1.13 -2.18 115.11 120.60 106m h GLN 26 Ca 0.28 0.04 0.08 0.00 0.77 0.00 0.00 58.65 59.81 106m h GLN 26 Cb 0.03 0.12 -0.06 0.00 0.21 0.00 0.00 27.48 27.78 106m h GLN 26 CO -0.11 -0.30 0.09 -0.44 -1.93 0.00 0.00 178.83 176.14 106m h ASP 27 N -0.63 0.01 -0.21 -0.69 3.32 -1.06 -1.37 116.42 115.79 106m h ASP 27 Ca -0.06 0.08 -0.01 0.00 0.02 0.00 0.00 57.03 57.06 106m h ASP 27 Cb 0.47 0.11 -0.01 0.00 0.22 0.00 0.00 39.33 40.11 106m h ASP 27 CO 0.09 0.04 0.09 0.40 -1.72 0.00 0.00 179.24 178.14 106m h ILE 28 N 0.23 1.16 -0.61 0.35 2.04 -1.23 -1.39 117.51 118.04 106m h ILE 28 Ca 0.23 -0.46 -0.05 0.00 1.00 0.00 0.00 64.86 65.57 106m h ILE 28 Cb 0.29 1.08 -0.03 0.00 -0.74 0.00 0.00 36.82 37.42 106m h ILE 28 CO -0.30 0.15 0.18 -0.07 0.00 0.00 0.00 178.15 178.12 106m h LEU 29 N 0.19 0.87 -0.46 1.44 3.38 -1.18 -1.02 115.31 118.52 106m h LEU 29 Ca 0.07 -0.15 -0.15 0.00 0.09 0.00 0.00 57.88 57.74 106m h LEU 29 Cb 0.16 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 40.68 106m h LEU 29 CO -0.01 0.82 -0.35 0.40 0.09 0.00 0.00 178.44 179.39 106m h ILE 30 N 0.90 1.27 -0.43 1.22 2.04 -1.21 -0.89 117.51 120.42 106m h ILE 30 Ca 0.20 -1.52 -0.01 0.00 1.00 0.00 0.00 64.86 64.53 106m h ILE 30 Cb 0.27 1.35 -0.02 0.00 -0.74 0.00 0.00 36.82 37.68 106m h ILE 30 CO -0.01 0.51 0.22 -0.09 0.00 0.00 0.00 178.15 178.78 106m h ARG 31 N 0.74 0.61 -0.02 2.37 9.65 -0.98 -0.79 114.38 125.96 106m h ARG 31 Ca 0.07 -0.08 0.00 0.00 -1.10 0.00 0.00 59.98 58.87 106m h ARG 31 Cb 0.93 -0.11 -0.00 0.00 -1.39 0.00 0.00 29.97 29.39 106m h ARG 31 CO 0.09 0.51 0.00 1.25 2.80 0.00 0.00 179.97 184.62 106m h LEU 32 N 0.55 0.00 -1.15 3.80 5.85 -0.94 -0.43 115.31 122.99 106m h LEU 32 Ca 0.15 0.00 -0.06 0.00 0.84 0.00 0.00 57.88 58.81 106m h LEU 32 Cb 0.09 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.11 106m h LEU 32 CO -0.02 0.00 -0.02 -0.26 -0.34 0.00 0.00 178.44 177.81 106m h PHE 33 N 0.01 0.60 0.07 1.25 0.04 -1.00 0.76 116.94 118.67 106m h PHE 33 Ca 0.01 -0.07 -0.28 0.00 2.80 0.00 0.00 57.97 60.43 106m h PHE 33 Cb 0.01 -0.17 0.02 0.00 2.20 0.00 0.00 35.95 38.01 106m h PHE 33 CO -0.09 0.59 -1.14 0.87 -0.60 0.00 0.00 178.31 177.95 106m h LYS 34 N 0.54 0.58 -0.10 1.51 1.57 -0.97 -2.79 116.57 116.91 106m h LYS 34 Ca 0.11 -0.72 -0.22 0.00 -1.87 0.00 0.00 60.65 57.96 106m h LYS 34 Cb 0.37 0.23 0.01 0.00 0.08 0.00 0.00 32.23 32.92 106m h LYS 34 CO 0.01 1.31 -0.81 0.77 -0.57 0.00 0.00 179.45 180.16 106m h SER 35 N 0.29 0.77 -2.37 0.86 0.02 -0.93 -3.39 113.55 108.80 106m h SER 35 Ca -0.15 -0.53 -0.59 0.00 -0.84 0.00 0.00 61.79 59.69 106m h SER 35 Cb 1.80 -0.23 -0.39 0.00 0.14 0.00 0.00 62.40 63.72 106m h SER 35 CO 0.21 1.31 -0.94 1.41 -1.14 0.00 0.00 176.83 177.68 106m n HIS 36 N -3.88 -0.16 -0.12 3.45 8.25 0.25 -4.99 115.22 118.02 106m n HIS 36 Ca -0.07 -3.51 0.27 0.00 -0.26 0.00 0.00 57.72 54.16 106m n HIS 36 Cb 0.76 0.01 0.72 0.00 1.12 0.00 0.00 29.99 32.60 106m n HIS 36 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 106m h PRO 37 N 5.23 0.00 0.00 -0.41 0.11 -1.68 -0.91 132.00 134.34 106m h PRO 37 Ca 0.21 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.31 106m h PRO 37 Cb 0.88 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.98 106m h PRO 37 CO 0.45 0.00 -0.06 1.05 -0.21 0.00 0.00 178.00 179.23 106m h GLU 38 N 0.00 0.00 0.00 1.05 9.09 -1.92 -1.77 114.58 121.02 106m h GLU 38 Ca 0.38 0.00 -0.05 0.00 0.05 0.00 0.00 59.36 59.74 106m h GLU 38 Cb 1.66 0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 28.76 106m h GLU 38 CO -0.00 0.06 -0.25 1.79 0.05 0.00 0.00 179.01 180.65 106m h THR 39 N 0.00 0.84 -0.08 -1.06 1.35 -1.50 -2.61 112.91 109.85 106m h THR 39 Ca -0.00 -0.99 -0.04 0.00 -0.55 0.00 0.00 66.41 64.83 106m h THR 39 Cb 0.10 1.59 -0.01 0.00 -1.73 0.00 0.00 68.15 68.10 106m h THR 39 CO 0.01 0.25 -0.13 0.25 -0.25 0.00 0.00 175.52 175.64 106m h LEU 40 N 0.00 0.12 -2.30 3.87 5.85 -1.49 -2.26 115.31 119.10 106m h LEU 40 Ca -0.00 -0.02 0.00 0.00 0.84 0.00 0.00 57.88 58.70 106m h LEU 40 Cb 0.57 -0.03 0.00 0.00 0.37 0.00 0.00 40.66 41.57 106m h LEU 40 CO 0.03 0.27 0.00 -0.33 -0.34 0.00 0.00 178.44 178.07 106m h GLU 41 N 0.12 0.00 0.00 1.25 5.08 -1.58 -1.81 114.58 117.65 106m h GLU 41 Ca 0.03 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.39 106m h GLU 41 Cb 0.32 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.57 106m h GLU 41 CO 0.02 0.00 0.00 0.87 -1.00 0.00 0.00 179.01 178.90 106m h LYS 42 N 0.00 0.00 -4.08 2.33 1.79 -1.57 -3.41 116.57 111.63 106m h LYS 42 Ca 0.00 0.00 -0.75 0.00 -2.18 0.00 0.00 60.65 57.72 106m h LYS 42 Cb 0.09 0.00 -0.27 0.00 -1.58 0.00 0.00 32.23 30.47 106m h LYS 42 CO 0.00 0.00 -0.23 -0.06 -1.08 0.00 0.00 179.45 178.08 106m s PHE 43 N -3.17 3.41 0.46 -1.35 0.40 -0.68 -4.93 117.98 112.13 106m s PHE 43 Ca 0.09 -1.69 0.16 0.00 -0.60 0.00 0.00 56.93 54.89 106m s PHE 43 Cb 0.11 -3.67 1.12 0.00 0.51 0.00 0.00 43.02 41.09 106m s PHE 43 CO 0.57 -1.00 1.99 -0.44 0.70 0.00 0.00 175.22 177.05 106m h ASP 44 N 8.44 0.26 1.20 1.36 3.32 -1.84 0.39 116.42 129.55 106m h ASP 44 Ca -0.18 0.01 -0.05 0.00 0.02 0.00 0.00 57.03 56.82 106m h ASP 44 Cb 1.07 -0.05 -0.01 0.00 0.22 0.00 0.00 39.33 40.57 106m h ASP 44 CO 0.91 0.16 -0.25 0.03 -1.72 0.00 0.00 179.24 178.37 106m h ARG 45 N 0.29 0.00 0.00 3.56 3.08 -1.95 -3.34 114.38 116.02 106m h ARG 45 Ca 0.25 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.30 106m h ARG 45 Cb 0.61 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.66 106m h ARG 45 CO -0.06 0.25 0.00 1.19 -1.07 0.00 0.00 179.97 180.28 106m n PHE 46 N -3.29 0.00 -0.44 3.04 3.72 -0.46 -4.77 117.46 115.25 106m n PHE 46 Ca 0.01 0.00 0.38 0.00 -0.05 0.00 0.00 57.45 57.79 106m n PHE 46 Cb 0.51 0.00 0.70 0.00 -0.94 0.00 0.00 39.48 39.75 106m n PHE 46 CO 0.00 0.00 0.00 -0.22 -0.05 0.00 0.00 176.76 176.49 106m h LYS 47 N 0.00 0.08 0.00 -1.08 3.64 -0.42 -1.33 116.57 117.47 106m h LYS 47 Ca 0.00 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.37 106m h LYS 47 Cb 0.00 -0.02 0.00 0.00 -0.41 0.00 0.00 32.23 31.80 106m h LYS 47 CO 0.00 0.06 0.00 -2.39 -2.27 0.00 0.00 179.45 174.85 106m n HIS 48 N -4.33 0.25 -1.97 1.91 1.44 -1.26 -4.86 115.22 106.39 106m n HIS 48 Ca 0.33 0.07 -0.42 0.00 -2.01 0.00 0.00 57.72 55.69 106m n HIS 48 Cb 1.41 -0.62 -0.03 0.00 0.12 0.00 0.00 29.99 30.88 106m n HIS 48 CO 0.00 0.00 0.00 -0.51 -2.81 0.00 0.00 176.34 173.02 106m s LEU 49 N -3.40 4.36 -0.14 2.39 1.43 -0.50 -4.92 118.68 117.89 106m s LEU 49 Ca 0.13 2.41 0.11 0.00 -1.03 0.00 0.00 54.13 55.75 106m s LEU 49 Cb 0.17 -3.56 -0.23 0.00 0.03 0.00 0.00 46.19 42.60 106m s LEU 49 CO 0.54 -0.87 0.27 0.29 0.23 0.00 0.00 176.35 176.81 106m n LYS 50 N 5.75 0.67 -4.44 1.70 5.02 -1.26 -5.02 118.16 120.59 106m n LYS 50 Ca 0.16 0.15 -0.21 0.00 -2.02 0.00 0.00 58.31 56.39 106m n LYS 50 Cb 0.41 -1.64 -0.11 0.00 -0.02 0.00 0.00 35.03 33.68 106m n LYS 50 CO 0.00 0.00 0.00 0.95 -0.52 0.00 0.00 177.40 177.83 106m s THR 51 N -2.54 1.25 0.28 -0.18 -4.23 -1.26 -5.04 115.64 103.91 106m s THR 51 Ca -0.13 -2.02 0.02 0.00 -1.18 0.00 0.00 61.69 58.38 106m s THR 51 Cb 0.07 -2.72 0.07 0.00 1.34 0.00 0.00 72.50 71.26 106m s THR 51 CO 0.79 -0.06 1.72 -0.08 -0.54 0.00 0.00 174.62 176.44 106m h GLU 52 N 2.16 0.51 -0.65 3.99 4.81 -1.99 -1.67 114.58 121.74 106m h GLU 52 Ca -0.41 -0.19 -0.02 0.00 -0.13 0.00 0.00 59.36 58.61 106m h GLU 52 Cb 1.24 -0.03 -0.03 0.00 0.63 0.00 0.00 28.75 30.56 106m h GLU 52 CO 0.69 0.71 0.32 0.00 -0.73 0.00 0.00 179.01 180.00 106m h ALA 53 N 1.30 0.83 -0.53 2.92 0.00 -1.99 0.71 119.26 122.50 106m h ALA 53 Ca 0.07 -0.13 -0.09 0.00 0.00 0.00 0.00 54.91 54.75 106m h ALA 53 Cb 0.66 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 18.17 106m h ALA 53 CO 0.05 0.39 -0.03 0.93 0.00 0.00 0.00 179.25 180.59 106m h GLU 54 N 0.89 0.92 -0.33 0.00 5.08 -1.85 -2.40 114.58 116.89 106m h GLU 54 Ca 0.22 -0.28 -0.02 0.00 -1.00 0.00 0.00 59.36 58.28 106m h GLU 54 Cb 0.11 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.25 106m h GLU 54 CO -0.03 0.93 0.12 0.52 -1.00 0.00 0.00 179.01 179.55 106m h MET 55 N 0.84 0.50 -0.23 2.33 2.86 -0.72 -2.34 114.93 118.18 106m h MET 55 Ca 0.15 -0.10 -0.02 0.00 -2.06 0.00 0.00 59.70 57.68 106m h MET 55 Cb 0.54 -0.08 -0.01 0.00 0.06 0.00 0.00 31.60 32.11 106m h MET 55 CO 0.03 0.51 0.07 0.87 1.06 0.00 0.00 176.91 179.45 106m h LYS 56 N 0.39 0.32 -0.00 1.72 1.57 -0.71 -2.54 116.57 117.31 106m h LYS 56 Ca 0.11 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.85 106m h LYS 56 Cb 0.20 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.45 106m h LYS 56 CO -0.01 0.29 -0.33 0.00 -0.57 0.00 0.00 179.45 178.83 106m n ALA 57 N -2.50 3.17 -2.37 3.86 0.00 -0.92 -4.86 120.51 116.90 106m n ALA 57 Ca 0.00 -0.29 -0.43 0.00 0.00 0.00 0.00 53.44 52.72 106m n ALA 57 Cb 0.14 -1.22 -0.02 0.00 0.00 0.00 0.00 19.45 18.35 106m n ALA 57 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 106m s SER 58 N -2.91 6.80 0.22 0.00 0.15 -0.90 -4.90 113.70 112.16 106m s SER 58 Ca 0.14 1.59 0.02 0.00 0.70 0.00 0.00 55.95 58.41 106m s SER 58 Cb 0.18 -2.54 0.20 0.00 -1.71 0.00 0.00 66.02 62.16 106m s SER 58 CO 0.63 -0.90 1.54 -0.08 1.20 0.00 0.00 173.24 175.62 106m h GLU 59 N 8.80 0.33 -0.61 5.44 4.57 -1.89 -2.73 114.58 128.49 106m h GLU 59 Ca -0.28 -0.22 -0.09 0.00 -1.18 0.00 0.00 59.36 57.59 106m h GLU 59 Cb 1.11 0.03 -0.02 0.00 -0.16 0.00 0.00 28.75 29.71 106m h GLU 59 CO 0.99 0.83 0.04 -0.44 -1.18 0.00 0.00 179.01 179.25 106m h ASP 60 N 0.25 1.03 -0.43 1.04 3.32 -1.97 -0.58 116.42 119.07 106m h ASP 60 Ca -0.00 -0.29 -0.04 0.00 0.02 0.00 0.00 57.03 56.72 106m h ASP 60 Cb 1.12 -0.27 -0.02 0.00 0.22 0.00 0.00 39.33 40.37 106m h ASP 60 CO 0.10 1.06 0.13 0.25 -1.72 0.00 0.00 179.24 179.05 106m h LEU 61 N 0.96 0.64 -0.59 1.55 6.46 -1.87 -1.34 115.31 121.10 106m h LEU 61 Ca 0.18 -0.21 -0.03 0.00 -0.12 0.00 0.00 57.88 57.69 106m h LEU 61 Cb 0.51 -0.17 -0.03 0.00 -0.73 0.00 0.00 40.66 40.24 106m h LEU 61 CO 0.02 0.68 0.25 0.50 -0.62 0.00 0.00 178.44 179.28 106m h LYS 62 N 0.56 0.88 -0.70 1.25 3.64 -1.32 -0.33 116.57 120.55 106m h LYS 62 Ca 0.14 -0.15 -0.01 0.00 -1.27 0.00 0.00 60.65 59.35 106m h LYS 62 Cb 0.28 -0.15 -0.03 0.00 -0.41 0.00 0.00 32.23 31.92 106m h LYS 62 CO -0.00 0.74 0.38 0.87 -2.27 0.00 0.00 179.45 179.16 106m h LYS 63 N 0.82 0.98 -0.04 1.90 1.57 -0.91 -1.95 116.57 118.93 106m h LYS 63 Ca 0.20 -0.12 -0.10 0.00 -1.87 0.00 0.00 60.65 58.77 106m h LYS 63 Cb 0.17 -0.19 -0.01 0.00 0.08 0.00 0.00 32.23 32.28 106m h LYS 63 CO -0.02 0.74 -0.42 1.25 -0.57 0.00 0.00 179.45 180.43 106m h HIS 64 N 0.96 0.11 -0.88 -1.35 2.76 -0.88 -2.05 115.15 113.83 106m h HIS 64 Ca 0.25 -0.03 -0.02 0.00 -2.20 0.00 0.00 60.37 58.37 106m h HIS 64 Cb 0.05 -0.02 -0.04 0.00 1.55 0.00 0.00 27.41 28.94 106m h HIS 64 CO -0.00 0.50 0.47 0.78 -1.30 0.00 0.00 177.93 178.38 106m h GLY 65 N 1.26 1.31 0.88 5.26 0.00 -0.34 -0.46 103.07 110.98 106m h GLY 65 Ca 0.01 -0.60 -0.07 0.00 0.00 0.00 0.00 47.33 46.67 106m h GLY 65 CO 0.06 0.57 -0.09 -2.08 0.00 0.00 0.00 176.54 175.00 106m h VAL 66 N 1.23 1.29 -0.30 4.60 2.07 -1.01 -0.85 116.25 123.29 106m h VAL 66 Ca 0.31 -1.14 0.03 0.00 0.82 0.00 0.00 66.70 66.72 106m h VAL 66 Cb 0.03 1.46 -0.03 0.00 -1.52 0.00 0.00 31.29 31.23 106m h VAL 66 CO -0.05 0.36 0.12 0.74 0.02 0.00 0.00 177.57 178.76 106m h THR 67 N 0.30 0.95 -0.03 2.57 2.02 -1.07 -0.73 112.91 116.92 106m h THR 67 Ca 0.07 -0.09 -0.00 0.00 0.77 0.00 0.00 66.41 67.15 106m h THR 67 Cb 0.58 0.66 -0.00 0.00 -1.74 0.00 0.00 68.15 67.65 106m h THR 67 CO 0.03 0.05 0.01 0.15 0.37 0.00 0.00 175.52 176.13 106m h PHE 68 N 0.27 0.04 -0.49 3.16 3.57 -1.02 -2.09 116.94 120.38 106m h PHE 68 Ca 0.13 -0.00 -0.07 0.00 3.53 0.00 0.00 57.97 61.55 106m h PHE 68 Cb 0.07 -0.01 -0.02 0.00 2.79 0.00 0.00 35.95 38.78 106m h PHE 68 CO -0.12 0.15 0.01 -0.07 -2.23 0.00 0.00 178.31 176.05 106m h LEU 69 N -0.08 0.77 -0.58 0.59 3.38 -1.05 -1.08 115.31 117.26 106m h LEU 69 Ca 0.01 -0.18 -0.04 0.00 0.09 0.00 0.00 57.88 57.76 106m h LEU 69 Cb 0.12 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 40.64 106m h LEU 69 CO -0.00 0.83 0.20 0.74 0.09 0.00 0.00 178.44 180.30 106m h THR 70 N 0.75 1.23 -0.49 0.22 2.02 -1.05 0.11 112.91 115.70 106m h THR 70 Ca 0.15 -0.77 -0.06 0.00 0.77 0.00 0.00 66.41 66.50 106m h THR 70 Cb 0.44 0.64 -0.02 0.00 -1.74 0.00 0.00 68.15 67.48 106m h THR 70 CO 0.02 0.29 0.06 0.00 0.37 0.00 0.00 175.52 176.26 106m h ALA 71 N 1.06 0.66 -0.64 6.16 0.00 -1.02 -2.05 119.26 123.43 106m h ALA 71 Ca 0.19 -0.25 -0.06 0.00 0.00 0.00 0.00 54.91 54.79 106m h ALA 71 Cb 0.25 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 17.83 106m h ALA 71 CO -0.01 0.41 0.18 1.25 0.00 0.00 0.00 179.25 181.08 106m h LEU 72 N 0.70 0.95 -0.97 0.00 5.85 -1.01 -2.54 115.31 118.30 106m h LEU 72 Ca 0.15 -0.22 -0.02 0.00 0.84 0.00 0.00 57.88 58.63 106m h LEU 72 Cb 0.43 -0.25 -0.04 0.00 0.37 0.00 0.00 40.66 41.17 106m h LEU 72 CO 0.01 0.93 0.48 1.23 -0.34 0.00 0.00 178.44 180.75 106m h GLY 73 N 0.94 1.29 1.18 3.75 0.00 -0.65 -1.12 103.07 108.46 106m h GLY 73 Ca 0.20 -0.58 -0.06 0.00 0.00 0.00 0.00 47.33 46.89 106m h GLY 73 CO -0.00 0.55 0.15 0.00 0.00 0.00 0.00 176.54 177.24 106m h ALA 74 N 1.31 1.05 -0.13 3.60 0.00 -1.11 -1.46 119.26 122.53 106m h ALA 74 Ca 0.30 -0.24 -0.03 0.00 0.00 0.00 0.00 54.91 54.95 106m h ALA 74 Cb 0.02 -0.25 -0.00 0.00 0.00 0.00 0.00 17.79 17.56 106m h ALA 74 CO -0.05 0.62 -0.04 0.82 0.00 0.00 0.00 179.25 180.61 106m h ILE 75 N 0.97 1.30 -0.71 0.00 2.04 -1.01 -3.07 117.51 117.03 106m h ILE 75 Ca 0.20 -1.00 0.01 0.00 1.00 0.00 0.00 64.86 65.07 106m h ILE 75 Cb 0.36 1.69 -0.04 0.00 -0.74 0.00 0.00 36.82 38.09 106m h ILE 75 CO 0.00 0.29 0.47 -0.07 0.00 0.00 0.00 178.15 178.84 106m h LEU 76 N -0.06 0.82 -0.34 1.44 3.38 -1.04 -2.00 115.31 117.51 106m h LEU 76 Ca 0.03 -0.02 0.00 0.00 0.09 0.00 0.00 57.88 57.98 106m h LEU 76 Cb 0.47 -0.20 0.00 0.00 0.09 0.00 0.00 40.66 41.01 106m h LEU 76 CO 0.01 0.60 0.00 0.29 0.09 0.00 0.00 178.44 179.43 106m n LYS 77 N -4.42 0.08 0.09 1.13 5.02 -0.56 -1.67 118.16 117.82 106m n LYS 77 Ca 0.08 0.35 0.13 0.00 -2.02 0.00 0.00 58.31 56.85 106m n LYS 77 Cb 0.04 -1.67 0.41 0.00 -0.02 0.00 0.00 35.03 33.79 106m n LYS 77 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 106m n LYS 78 N -1.82 0.23 -3.83 1.97 4.76 -0.75 -4.96 118.16 113.75 106m n LYS 78 Ca 0.02 0.17 -0.24 0.00 -2.87 0.00 0.00 58.31 55.40 106m n LYS 78 Cb 0.18 -1.75 0.01 0.00 -1.84 0.00 0.00 35.03 31.63 106m n LYS 78 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 106m n LYS 79 N -2.14 -4.29 0.00 1.97 5.02 -0.67 -2.17 118.16 115.88 106m n LYS 79 Ca 0.06 0.53 0.00 0.00 -2.02 0.00 0.00 58.31 56.87 106m n LYS 79 Cb 0.42 -4.96 0.00 0.00 -0.02 0.00 0.00 35.03 30.47 106m n LYS 79 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 106m n GLY 80 N -1.74 3.36 2.75 0.72 0.00 -1.26 -4.95 105.19 104.07 106m n GLY 80 Ca -0.26 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.34 106m n GLY 80 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 106m n HIS 81 N -1.59 2.60 -0.49 1.61 8.25 -0.92 -4.64 115.22 120.03 106m n HIS 81 Ca 0.00 -2.66 0.06 0.00 -0.26 0.00 0.00 57.72 54.86 106m n HIS 81 Cb 0.00 -1.50 0.15 0.00 1.12 0.00 0.00 29.99 29.76 106m n HIS 81 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 106m n HIS 82 N 1.47 0.46 -0.23 4.41 1.44 -1.26 -4.76 115.22 116.74 106m n HIS 82 Ca 0.43 -0.67 0.04 0.00 -2.01 0.00 0.00 57.72 55.51 106m n HIS 82 Cb 0.30 -0.13 0.15 0.00 0.12 0.00 0.00 29.99 30.43 106m n HIS 82 CO 0.00 0.00 0.00 1.05 -2.81 0.00 0.00 176.34 174.58 106m h GLU 83 N 1.34 0.19 -0.69 -1.40 9.09 -2.00 -0.96 114.58 120.14 106m h GLU 83 Ca 0.00 -0.01 -0.03 0.00 0.05 0.00 0.00 59.36 59.37 106m h GLU 83 Cb 0.93 -0.04 -0.03 0.00 -1.65 0.00 0.00 28.75 27.95 106m h GLU 83 CO 0.06 0.12 0.30 0.00 0.05 0.00 0.00 179.01 179.54 106m h ALA 84 N 1.61 1.22 -0.19 1.06 0.00 -2.00 -2.78 119.26 118.17 106m h ALA 84 Ca 0.38 -0.16 -0.15 0.00 0.00 0.00 0.00 54.91 54.98 106m h ALA 84 Cb 0.65 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 106m h ALA 84 CO -0.54 0.58 -0.52 0.93 0.00 0.00 0.00 179.25 179.70 106m h GLU 85 N 0.99 0.54 -0.34 0.00 3.07 -1.69 -3.27 114.58 113.88 106m h GLU 85 Ca 0.24 -0.33 -0.13 0.00 -0.50 0.00 0.00 59.36 58.64 106m h GLU 85 Cb 0.16 0.03 -0.01 0.00 -0.84 0.00 0.00 28.75 28.09 106m h GLU 85 CO -0.02 0.93 -0.30 1.25 -1.40 0.00 0.00 179.01 179.46 106m h LEU 86 N 0.42 0.76 -0.08 1.33 5.85 -0.95 -3.34 115.31 119.31 106m h LEU 86 Ca 0.01 -0.30 0.02 0.00 0.84 0.00 0.00 57.88 58.45 106m h LEU 86 Cb 1.05 -0.21 -0.05 0.00 0.37 0.00 0.00 40.66 41.82 106m h LEU 86 CO 0.10 1.01 -0.45 0.11 -0.34 0.00 0.00 178.44 178.87 106m h LYS 87 N 0.62 -0.49 -0.08 1.25 1.57 -1.56 0.13 116.57 118.02 106m h LYS 87 Ca 0.07 0.03 -0.04 0.00 -1.87 0.00 0.00 60.65 58.85 106m h LYS 87 Cb 0.82 0.11 -0.01 0.00 0.08 0.00 0.00 32.23 33.24 106m h LYS 87 CO 0.07 -0.33 -0.14 -1.00 -0.57 0.00 0.00 179.45 177.49 106m h PRO 88 N -0.51 0.12 -0.21 3.15 0.13 -1.76 -1.94 132.00 130.97 106m h PRO 88 Ca 0.02 -0.02 -0.08 0.00 -0.87 0.00 0.00 66.00 65.05 106m h PRO 88 Cb 0.58 -0.02 -0.00 0.00 0.13 0.00 0.00 31.00 31.68 106m h PRO 88 CO -0.34 0.26 -0.16 1.25 -0.23 0.00 0.00 178.00 178.77 106m h LEU 89 N 0.11 0.51 -0.79 1.56 5.85 -1.57 -2.49 115.31 118.49 106m h LEU 89 Ca 0.02 -0.45 -0.09 0.00 0.84 0.00 0.00 57.88 58.21 106m h LEU 89 Cb 0.31 -0.14 -0.02 0.00 0.37 0.00 0.00 40.66 41.18 106m h LEU 89 CO 0.02 0.85 -0.05 0.00 -0.34 0.00 0.00 178.44 178.92 106m h ALA 90 N 0.68 0.99 -0.22 1.25 0.00 -0.56 -2.15 119.26 119.25 106m h ALA 90 Ca 0.04 -0.30 -0.04 0.00 0.00 0.00 0.00 54.91 54.61 106m h ALA 90 Cb 0.69 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 106m h ALA 90 CO 0.04 0.61 -0.00 0.37 0.00 0.00 0.00 179.25 180.27 106m h GLN 91 N 0.78 0.39 -0.44 0.00 4.15 -1.30 -0.96 115.11 117.73 106m h GLN 91 Ca 0.14 -0.12 -0.11 0.00 0.77 0.00 0.00 58.65 59.33 106m h GLN 91 Cb 0.55 -0.03 -0.01 0.00 0.21 0.00 0.00 27.48 28.19 106m h GLN 91 CO 0.03 0.58 -0.14 0.66 -1.93 0.00 0.00 178.83 178.02 106m h SER 92 N 0.15 0.89 0.77 -0.69 4.64 -1.44 -0.69 113.55 117.17 106m h SER 92 Ca 0.06 -0.38 -0.11 0.00 -0.47 0.00 0.00 61.79 60.90 106m h SER 92 Cb 0.40 -0.24 -0.02 0.00 -0.31 0.00 0.00 62.40 62.24 106m h SER 92 CO 0.01 1.06 -0.51 0.45 -0.87 0.00 0.00 176.83 176.98 106m h HIS 93 N 0.70 0.00 0.10 4.77 3.86 -1.39 0.68 115.15 123.87 106m h HIS 93 Ca 0.11 0.00 -0.23 0.00 -1.16 0.00 0.00 60.37 59.09 106m h HIS 93 Cb 0.70 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 29.16 106m h HIS 93 CO 0.05 0.51 -1.15 0.00 0.86 0.00 0.00 177.93 178.20 106m h ALA 94 N 1.49 0.12 0.06 2.45 0.00 -1.12 0.18 119.26 122.44 106m h ALA 94 Ca -0.01 -0.97 -0.35 0.00 0.00 0.00 0.00 54.91 53.58 106m h ALA 94 Cb 1.02 0.39 -0.04 0.00 0.00 0.00 0.00 17.79 19.17 106m h ALA 94 CO 0.07 0.65 -2.07 2.41 0.00 0.00 0.00 179.25 180.30 106m n THR 95 N -4.08 1.64 -0.07 0.00 -1.04 -0.27 -3.86 114.28 106.59 106m n THR 95 Ca -0.22 -0.69 -0.06 0.00 -2.04 0.00 0.00 64.05 61.03 106m n THR 95 Cb 0.82 -1.37 -0.02 0.00 -1.82 0.00 0.00 70.33 67.94 106m n THR 95 CO 0.00 0.00 0.00 1.17 -0.64 0.00 0.00 175.07 175.60 106m n LYS 96 N -3.26 0.45 0.09 -2.82 4.81 -0.20 -4.66 118.16 112.58 106m n LYS 96 Ca -0.31 0.39 -0.06 0.00 -0.87 0.00 0.00 58.31 57.46 106m n LYS 96 Cb 1.05 -1.54 0.01 0.00 0.02 0.00 0.00 35.03 34.57 106m n LYS 96 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 106m h HIS 97 N -0.94 0.12 -4.91 5.64 3.86 -1.11 -3.49 115.15 114.32 106m h HIS 97 Ca 0.00 -0.07 -0.17 0.00 -1.16 0.00 0.00 60.37 58.97 106m h HIS 97 Cb 0.66 -0.01 0.14 0.00 1.06 0.00 0.00 27.41 29.25 106m h HIS 97 CO -0.28 0.88 -0.60 1.63 0.86 0.00 0.00 177.93 180.42 106m n LYS 98 N -3.61 -1.68 -3.44 2.45 5.02 -0.01 -5.00 118.16 111.89 106m n LYS 98 Ca -0.02 0.75 -0.42 0.00 -2.02 0.00 0.00 58.31 56.60 106m n LYS 98 Cb 0.79 -4.89 -0.10 0.00 -0.02 0.00 0.00 35.03 30.81 106m n LYS 98 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 106m s ILE 99 N -3.27 5.21 0.55 -0.18 -1.09 0.41 -5.01 121.20 117.82 106m s ILE 99 Ca 0.32 -0.31 -0.19 0.00 -2.23 0.00 0.00 60.65 58.23 106m s ILE 99 Cb -0.04 -3.87 -0.05 0.00 -1.58 0.00 0.00 42.46 36.91 106m s ILE 99 CO 0.58 -0.20 1.15 -2.16 -1.23 0.00 0.00 174.94 173.07 106m s PRO 100 N 1.86 3.29 0.49 2.79 0.04 -1.26 -4.75 135.00 137.46 106m s PRO 100 Ca 0.08 1.66 0.26 0.00 0.04 0.00 0.00 61.00 63.05 106m s PRO 100 Cb -0.18 -2.00 1.32 0.00 0.04 0.00 0.00 34.50 33.69 106m s PRO 100 CO 0.11 -0.91 1.86 0.82 0.04 0.00 0.00 177.00 178.92 106m h ILE 101 N 1.15 0.58 -0.86 0.56 1.08 -1.94 0.14 117.51 118.22 106m h ILE 101 Ca -0.50 -0.06 0.10 0.00 -0.39 0.00 0.00 64.86 64.02 106m h ILE 101 Cb 1.27 0.40 -0.08 0.00 -3.07 0.00 0.00 36.82 35.34 106m h ILE 101 CO 0.57 0.03 0.50 0.50 -0.69 0.00 0.00 178.15 179.05 106m h LYS 102 N 0.17 0.79 0.00 2.37 1.63 -1.90 -0.55 116.57 119.08 106m h LYS 102 Ca 0.47 -0.05 -0.04 0.00 -0.85 0.00 0.00 60.65 60.18 106m h LYS 102 Cb 1.55 -0.18 -0.01 0.00 -0.60 0.00 0.00 32.23 33.00 106m h LYS 102 CO -0.09 0.52 -0.19 1.88 -3.45 0.00 0.00 179.45 178.12 106m h TYR 103 N 0.81 0.00 -0.01 1.91 -1.99 -1.08 -2.23 116.97 114.39 106m h TYR 103 Ca 0.42 0.00 -0.16 0.00 2.00 0.00 0.00 58.73 60.99 106m h TYR 103 Cb 0.42 0.00 -0.02 0.00 2.00 0.00 0.00 36.73 39.13 106m h TYR 103 CO -0.05 0.19 -0.74 -0.07 -0.00 0.00 0.00 178.16 177.49 106m h LEU 104 N 0.00 0.07 -0.28 3.88 3.38 -1.10 -2.19 115.31 119.07 106m h LEU 104 Ca -0.00 -0.05 -0.13 0.00 0.09 0.00 0.00 57.88 57.79 106m h LEU 104 Cb 0.55 -0.02 -0.00 0.00 0.09 0.00 0.00 40.66 41.27 106m h LEU 104 CO 0.02 0.78 -0.35 -0.33 0.09 0.00 0.00 178.44 178.66 106m h GLU 105 N 0.04 0.72 -0.52 1.13 5.08 -1.06 -2.07 114.58 117.91 106m h GLU 105 Ca -0.01 -0.41 0.02 0.00 -1.00 0.00 0.00 59.36 57.96 106m h GLU 105 Cb 1.30 0.03 -0.03 0.00 0.50 0.00 0.00 28.75 30.54 106m h GLU 105 CO 0.10 1.03 0.32 0.74 -1.00 0.00 0.00 179.01 180.20 106m h PHE 106 N 0.47 0.60 0.00 4.33 0.04 -1.27 -1.69 116.94 119.41 106m h PHE 106 Ca 0.04 0.02 -0.08 0.00 2.80 0.00 0.00 57.97 60.75 106m h PHE 106 Cb 0.93 -0.19 -0.01 0.00 2.20 0.00 0.00 35.95 38.87 106m h PHE 106 CO 0.08 0.35 -0.36 0.97 -0.60 0.00 0.00 178.31 178.74 106m h ILE 107 N 0.64 0.99 -0.64 -0.55 2.10 -1.36 -2.28 117.51 116.40 106m h ILE 107 Ca 0.20 -1.39 -0.06 0.00 1.08 0.00 0.00 64.86 64.69 106m h ILE 107 Cb -0.01 1.81 -0.03 0.00 -1.09 0.00 0.00 36.82 37.51 106m h ILE 107 CO -0.08 0.36 0.15 0.28 -1.08 0.00 0.00 178.15 177.77 106m h SER 108 N 0.00 0.97 -0.61 2.19 0.02 -0.60 -0.77 113.55 114.75 106m h SER 108 Ca -0.00 -0.24 -0.06 0.00 -0.84 0.00 0.00 61.79 60.65 106m h SER 108 Cb 0.78 -0.26 -0.02 0.00 0.14 0.00 0.00 62.40 63.04 106m h SER 108 CO 0.05 0.96 0.14 -0.08 -1.14 0.00 0.00 176.83 176.76 106m h GLU 109 N 0.94 0.98 -0.75 3.45 4.81 -1.07 -2.05 114.58 120.90 106m h GLU 109 Ca 0.20 -0.24 -0.03 0.00 -0.13 0.00 0.00 59.36 59.15 106m h GLU 109 Cb 0.37 -0.13 -0.03 0.00 0.63 0.00 0.00 28.75 29.59 106m h GLU 109 CO 0.00 0.90 0.34 0.00 -0.73 0.00 0.00 179.01 179.53 106m h ALA 110 N 1.04 0.97 -0.11 2.92 0.00 -1.08 -0.37 119.26 122.63 106m h ALA 110 Ca 0.19 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 106m h ALA 110 Cb 0.37 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 106m h ALA 110 CO 0.00 0.56 0.04 0.82 0.00 0.00 0.00 179.25 180.68 106m h ILE 111 N 1.07 1.15 -0.89 0.00 2.04 -0.97 -1.77 117.51 118.14 106m h ILE 111 Ca 0.26 -0.46 -0.02 0.00 1.00 0.00 0.00 64.86 65.64 106m h ILE 111 Cb 0.15 1.24 -0.04 0.00 -0.74 0.00 0.00 36.82 37.44 106m h ILE 111 CO -0.03 0.14 0.48 0.40 0.00 0.00 0.00 178.15 179.13 106m h ILE 112 N 0.02 1.26 -0.22 -0.67 2.04 -1.19 -1.50 117.51 117.25 106m h ILE 112 Ca 0.04 -0.66 -0.00 0.00 1.00 0.00 0.00 64.86 65.24 106m h ILE 112 Cb 0.18 0.07 -0.01 0.00 -0.74 0.00 0.00 36.82 36.31 106m h ILE 112 CO -0.00 0.30 0.12 -0.74 0.00 0.00 0.00 178.15 177.82 106m h HIS 113 N 1.25 0.30 -0.38 1.37 2.76 -0.88 -1.04 115.15 118.53 106m h HIS 113 Ca 0.31 -0.01 -0.07 0.00 -2.20 0.00 0.00 60.37 58.40 106m h HIS 113 Cb 0.04 -0.10 -0.01 0.00 1.55 0.00 0.00 27.41 28.89 106m h HIS 113 CO 0.01 0.27 -0.05 0.28 -1.30 0.00 0.00 177.93 177.14 106m h VAL 114 N 0.25 1.27 -0.79 5.26 2.07 -1.16 -1.00 116.25 122.16 106m h VAL 114 Ca 0.08 -1.10 -0.03 0.00 0.82 0.00 0.00 66.70 66.47 106m h VAL 114 Cb 0.07 1.21 -0.04 0.00 -1.52 0.00 0.00 31.29 31.01 106m h VAL 114 CO -0.01 0.37 0.39 -0.07 0.02 0.00 0.00 177.57 178.26 106m h LEU 115 N 0.52 1.02 -0.70 2.57 3.38 -1.15 -0.30 115.31 120.65 106m h LEU 115 Ca 0.10 -0.13 -0.03 0.00 0.09 0.00 0.00 57.88 57.91 106m h LEU 115 Cb 0.55 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 41.01 106m h LEU 115 CO 0.03 0.86 0.31 -0.74 0.09 0.00 0.00 178.44 178.99 106m h HIS 116 N 1.11 1.03 -0.12 1.13 2.76 -1.08 0.12 115.15 120.09 106m h HIS 116 Ca 0.27 -0.06 -0.04 0.00 -2.20 0.00 0.00 60.37 58.34 106m h HIS 116 Cb 0.10 -0.31 -0.00 0.00 1.55 0.00 0.00 27.41 28.75 106m h HIS 116 CO 0.01 0.78 -0.07 0.77 -1.30 0.00 0.00 177.93 178.11 106m h SER 117 N 0.98 0.28 1.13 3.26 0.02 -0.76 -3.23 113.55 115.22 106m h SER 117 Ca 0.24 -0.43 -0.16 0.00 -0.84 0.00 0.00 61.79 60.59 106m h SER 117 Cb 0.16 -0.08 -0.02 0.00 0.14 0.00 0.00 62.40 62.60 106m h SER 117 CO -0.03 0.65 -0.90 0.03 -1.14 0.00 0.00 176.83 175.44 106m h ARG 118 N -0.09 0.00 -1.75 3.45 3.08 -1.04 -3.40 114.38 114.63 106m h ARG 118 Ca 0.03 0.00 -0.51 0.00 0.07 0.00 0.00 59.98 59.57 106m h ARG 118 Cb 0.55 0.00 -0.41 0.00 0.08 0.00 0.00 29.97 30.19 106m h ARG 118 CO 0.02 0.62 -0.94 0.72 -1.07 0.00 0.00 179.97 179.32 106m n HIS 119 N -3.19 2.18 -0.30 3.04 8.25 0.42 -4.94 115.22 120.67 106m n HIS 119 Ca -0.02 -3.48 0.07 0.00 -0.26 0.00 0.00 57.72 54.02 106m n HIS 119 Cb 0.84 -0.36 0.28 0.00 1.12 0.00 0.00 29.99 31.88 106m n HIS 119 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 106m h PRO 120 N 2.90 0.89 0.00 -0.41 0.13 -1.71 0.25 132.00 134.05 106m h PRO 120 Ca 0.11 -0.05 -0.05 0.00 -0.87 0.00 0.00 66.00 65.13 106m h PRO 120 Cb 0.88 -0.20 -0.01 0.00 0.13 0.00 0.00 31.00 31.80 106m h PRO 120 CO 0.66 0.59 -0.24 0.78 -0.23 0.00 0.00 178.00 179.57 106m h GLY 121 N 0.92 0.00 -1.42 1.56 0.00 -1.92 -2.87 103.07 99.34 106m h GLY 121 Ca 0.42 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.75 106m h GLY 121 CO -0.19 0.00 0.00 0.70 0.00 0.00 0.00 176.54 177.05 106m n ASN 122 N -3.46 3.23 -3.08 0.19 5.03 -0.58 -4.63 115.26 111.97 106m n ASN 122 Ca -0.00 -2.27 -0.18 0.00 0.87 0.00 0.00 54.58 53.00 106m n ASN 122 Cb 0.41 -0.32 -0.02 0.00 -1.02 0.00 0.00 39.78 38.83 106m n ASN 122 CO 0.00 0.00 0.00 0.33 -1.83 0.00 0.00 177.26 175.76 106m n PHE 123 N 0.28 0.75 -1.33 3.10 7.35 -0.03 -4.66 117.46 122.93 106m n PHE 123 Ca 0.15 -3.68 -0.17 0.00 -0.76 0.00 0.00 57.45 52.99 106m n PHE 123 Cb 0.56 -0.41 0.12 0.00 0.35 0.00 0.00 39.48 40.10 106m n PHE 123 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 106m n GLY 124 N 0.17 -1.70 0.30 7.13 0.00 -1.25 -4.66 105.19 105.17 106m n GLY 124 Ca 0.24 -1.63 0.01 0.00 0.00 0.00 0.00 46.02 44.63 106m n GLY 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 106m h ALA 125 N -2.03 1.08 -0.33 4.61 0.00 -1.98 0.44 119.26 121.05 106m h ALA 125 Ca -0.24 0.01 -0.05 0.00 0.00 0.00 0.00 54.91 54.64 106m h ALA 125 Cb 0.68 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 106m h ALA 125 CO 0.17 0.14 0.02 -0.44 0.00 0.00 0.00 179.25 179.14 106m h ASP 126 N 0.81 0.55 -0.61 0.00 3.32 -1.99 -1.09 116.42 117.40 106m h ASP 126 Ca 0.36 -0.29 -0.05 0.00 0.02 0.00 0.00 57.03 57.07 106m h ASP 126 Cb 0.24 -0.15 -0.03 0.00 0.22 0.00 0.00 39.33 39.62 106m h ASP 126 CO -0.20 0.70 0.19 0.00 -1.72 0.00 0.00 179.24 178.21 106m h ALA 127 N 0.86 1.13 -0.41 3.45 0.00 -1.78 -1.44 119.26 121.08 106m h ALA 127 Ca 0.09 -0.21 -0.11 0.00 0.00 0.00 0.00 54.91 54.68 106m h ALA 127 Cb 0.41 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 106m h ALA 127 CO 0.01 0.60 -0.21 0.37 0.00 0.00 0.00 179.25 180.02 106m h GLN 128 N 0.95 0.81 -0.63 0.00 4.15 -0.78 -1.10 115.11 118.51 106m h GLN 128 Ca 0.21 -0.32 -0.04 0.00 0.77 0.00 0.00 58.65 59.27 106m h GLN 128 Cb 0.28 -0.04 -0.03 0.00 0.21 0.00 0.00 27.48 27.90 106m h GLN 128 CO -0.01 0.95 0.24 0.78 -1.93 0.00 0.00 178.83 178.86 106m h GLY 129 N 0.96 1.01 0.91 2.39 0.00 -0.86 0.53 103.07 108.01 106m h GLY 129 Ca 0.10 -0.56 -0.03 0.00 0.00 0.00 0.00 47.33 46.84 106m h GLY 129 CO 0.06 0.53 0.07 0.00 0.00 0.00 0.00 176.54 177.20 106m h ALA 130 N 1.09 0.44 -0.48 3.60 0.00 -1.00 -1.53 119.26 121.38 106m h ALA 130 Ca 0.21 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 106m h ALA 130 Cb 0.22 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.86 106m h ALA 130 CO -0.01 0.12 0.26 1.98 0.00 0.00 0.00 179.25 181.59 106m h MET 131 N 0.38 0.66 -0.70 0.00 -1.53 -1.05 -0.35 114.93 112.34 106m h MET 131 Ca 0.10 -0.08 0.01 0.00 -3.44 0.00 0.00 59.70 56.30 106m h MET 131 Cb 0.31 -0.13 -0.04 0.00 -0.55 0.00 0.00 31.60 31.19 106m h MET 131 CO 0.00 0.52 0.46 -0.97 0.14 0.00 0.00 176.91 177.06 106m h ASN 132 N 0.63 0.78 -0.81 1.39 -1.24 -0.79 -0.55 115.58 114.98 106m h ASN 132 Ca 0.17 -0.01 -0.01 0.00 0.71 0.00 0.00 56.30 57.15 106m h ASN 132 Cb 0.05 -0.19 -0.04 0.00 0.73 0.00 0.00 38.32 38.87 106m h ASN 132 CO -0.03 0.56 0.45 0.50 -1.29 0.00 0.00 177.43 177.62 106m h LYS 133 N 0.92 1.12 -0.49 6.67 3.64 -0.89 0.12 116.57 127.65 106m h LYS 133 Ca 0.27 -0.12 -0.03 0.00 -1.27 0.00 0.00 60.65 59.49 106m h LYS 133 Cb -0.07 -0.22 -0.02 0.00 -0.41 0.00 0.00 32.23 31.51 106m h LYS 133 CO -0.07 0.82 0.18 0.00 -2.27 0.00 0.00 179.45 178.11 106m h ALA 134 N 1.24 0.64 -0.18 5.00 0.00 -0.51 -0.71 119.26 124.74 106m h ALA 134 Ca 0.29 -0.16 -0.15 0.00 0.00 0.00 0.00 54.91 54.88 106m h ALA 134 Cb 0.01 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 106m h ALA 134 CO -0.05 0.27 -0.50 -0.07 0.00 0.00 0.00 179.25 178.90 106m h LEU 135 N 0.66 0.55 -0.80 0.00 3.38 -0.80 -1.76 115.31 116.54 106m h LEU 135 Ca 0.16 -0.28 -0.09 0.00 0.09 0.00 0.00 57.88 57.77 106m h LEU 135 Cb 0.22 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 40.80 106m h LEU 135 CO -0.01 0.96 -0.03 -0.33 0.09 0.00 0.00 178.44 179.12 106m h GLU 136 N 0.40 0.88 -0.12 1.13 5.08 -0.53 0.10 114.58 121.52 106m h GLU 136 Ca 0.02 -0.26 -0.00 0.00 -1.00 0.00 0.00 59.36 58.11 106m h GLU 136 Cb 1.02 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 30.18 106m h GLU 136 CO 0.09 0.89 0.06 1.25 -1.00 0.00 0.00 179.01 180.31 106m h LEU 137 N 0.81 0.15 -0.31 1.33 5.85 -0.97 -0.13 115.31 122.04 106m h LEU 137 Ca 0.15 -0.10 0.05 0.00 0.84 0.00 0.00 57.88 58.81 106m h LEU 137 Cb 0.52 -0.04 -0.04 0.00 0.37 0.00 0.00 40.66 41.47 106m h LEU 137 CO 0.03 0.21 0.05 0.15 -0.34 0.00 0.00 178.44 178.54 106m h PHE 138 N 0.08 0.09 -0.65 1.25 3.57 -0.95 -1.54 116.94 118.79 106m h PHE 138 Ca 0.04 0.02 -0.03 0.00 3.53 0.00 0.00 57.97 61.53 106m h PHE 138 Cb 0.10 0.01 -0.03 0.00 2.79 0.00 0.00 35.95 38.81 106m h PHE 138 CO -0.04 0.01 0.28 0.00 -2.23 0.00 0.00 178.31 176.33 106m h ARG 139 N 0.16 0.94 -0.24 1.11 3.08 -0.54 -1.06 114.38 117.83 106m h ARG 139 Ca 0.15 -0.14 -0.02 0.00 0.07 0.00 0.00 59.98 60.03 106m h ARG 139 Cb 0.17 -0.17 -0.01 0.00 0.08 0.00 0.00 29.97 30.04 106m h ARG 139 CO -0.20 0.75 0.05 -0.22 -1.07 0.00 0.00 179.97 179.29 106m h LYS 140 N 0.93 0.38 -0.48 0.04 3.64 -0.65 -0.91 116.57 119.52 106m h LYS 140 Ca 0.22 -0.09 -0.07 0.00 -1.27 0.00 0.00 60.65 59.44 106m h LYS 140 Cb 0.15 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 31.91 106m h LYS 140 CO -0.02 0.49 0.03 -0.44 -2.27 0.00 0.00 179.45 177.24 106m h ASP 141 N 0.20 0.81 -0.64 4.20 3.32 -1.07 -1.98 116.42 121.26 106m h ASP 141 Ca 0.07 -0.29 -0.05 0.00 0.02 0.00 0.00 57.03 56.78 106m h ASP 141 Cb 0.29 -0.22 -0.03 0.00 0.22 0.00 0.00 39.33 39.59 106m h ASP 141 CO 0.00 0.90 0.21 0.40 -1.72 0.00 0.00 179.24 179.03 106m h ILE 142 N 0.69 1.25 -0.49 0.35 1.08 -1.17 -1.86 117.51 117.36 106m h ILE 142 Ca 0.14 -0.83 0.03 0.00 -0.39 0.00 0.00 64.86 63.81 106m h ILE 142 Cb 0.47 0.57 -0.03 0.00 -3.07 0.00 0.00 36.82 34.76 106m h ILE 142 CO 0.02 0.32 0.28 0.00 -0.69 0.00 0.00 178.15 178.08 106m h ALA 143 N 1.08 0.63 -0.79 1.87 0.00 -1.00 0.12 119.26 121.18 106m h ALA 143 Ca 0.21 -0.00 -0.02 0.00 0.00 0.00 0.00 54.91 55.09 106m h ALA 143 Cb 0.28 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 17.90 106m h ALA 143 CO -0.01 -0.03 0.40 0.00 0.00 0.00 0.00 179.25 179.61 106m h ALA 144 N 1.23 1.22 -0.34 0.00 0.00 -1.13 -2.16 119.26 118.07 106m h ALA 144 Ca 0.20 -0.14 -0.14 0.00 0.00 0.00 0.00 54.91 54.83 106m h ALA 144 Cb 0.04 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.50 106m h ALA 144 CO -0.10 0.61 -0.35 0.87 0.00 0.00 0.00 179.25 180.28 106m h LYS 145 N 1.11 0.79 -0.44 0.00 6.56 -0.73 -2.56 116.57 121.29 106m h LYS 145 Ca 0.27 -0.39 0.06 0.00 -1.06 0.00 0.00 60.65 59.53 106m h LYS 145 Cb 0.08 0.00 -0.05 0.00 -0.57 0.00 0.00 32.23 31.69 106m h LYS 145 CO -0.04 1.01 0.15 1.88 -2.06 0.00 0.00 179.45 180.40 106m h TYR 146 N 0.65 0.27 -0.69 -1.35 -1.99 -0.29 -0.30 116.97 113.28 106m h TYR 146 Ca 0.06 0.02 0.02 0.00 2.00 0.00 0.00 58.73 60.83 106m h TYR 146 Cb 0.90 -0.06 -0.04 0.00 2.00 0.00 0.00 36.73 39.54 106m h TYR 146 CO 0.05 0.10 0.44 -0.22 -0.00 0.00 0.00 178.16 178.53 106m h LYS 147 N 0.32 0.86 -0.32 4.88 3.64 -1.26 0.12 116.57 124.81 106m h LYS 147 Ca 0.21 -0.05 -0.07 0.00 -1.27 0.00 0.00 60.65 59.46 106m h LYS 147 Cb 0.20 -0.19 -0.02 0.00 -0.41 0.00 0.00 32.23 31.81 106m h LYS 147 CO -0.21 0.57 -0.10 0.93 -2.27 0.00 0.00 179.45 178.37 106m h GLU 148 N 0.89 0.54 0.00 1.90 5.08 -0.96 -2.12 114.58 119.91 106m h GLU 148 Ca 0.26 -0.15 0.00 0.00 -1.00 0.00 0.00 59.36 58.47 106m h GLU 148 Cb -0.05 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.14 106m h GLU 148 CO -0.08 0.64 0.00 1.28 -1.00 0.00 0.00 179.01 179.86 106m n LEU 149 N -4.21 0.33 0.00 1.33 4.77 -0.19 -4.92 117.00 114.12 106m n LEU 149 Ca 0.01 0.54 0.00 0.00 -0.03 0.00 0.00 56.01 56.53 106m n LEU 149 Cb 0.32 -0.45 0.00 0.00 -2.33 0.00 0.00 43.42 40.96 106m n LEU 149 CO 0.40 -0.14 0.00 0.61 -1.33 0.00 0.00 177.39 176.93 106m n GLY 150 N 1.12 0.79 0.37 -0.72 0.00 -0.45 -5.02 105.19 101.28 106m n GLY 150 Ca 0.06 -0.37 0.00 0.00 0.00 0.00 0.00 46.02 45.70 106m n GLY 150 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 106m n TYR 151 N -2.34 0.00 -3.11 1.61 9.36 -0.10 -5.00 117.16 117.59 106m n TYR 151 Ca 0.00 0.00 -0.16 0.00 3.32 0.00 0.00 57.90 61.06 106m n TYR 151 Cb 0.00 0.00 0.02 0.00 -0.63 0.00 0.00 39.34 38.73 106m n TYR 151 CO 0.00 0.00 0.00 1.04 0.22 0.00 0.00 176.86 178.12 106m n GLN 152 N -1.83 -2.08 0.00 2.98 1.13 -1.18 -4.84 117.38 111.57 106m n GLN 152 Ca 0.00 1.78 0.13 0.00 -1.94 0.00 0.00 57.00 56.97 106m n GLN 152 Cb 0.00 -4.55 0.75 0.00 0.11 0.00 0.00 30.24 26.55 106m n GLN 152 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03