#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 111m s VAL 1 N 0.00 0.20 0.24 3.17 1.01 -1.26 -5.05 120.40 118.71 111m s VAL 1 Ca 0.00 0.04 -0.09 0.00 0.00 0.00 0.00 61.98 61.93 111m s VAL 1 Cb 0.00 -0.28 -0.07 0.00 0.00 0.00 0.00 36.38 36.04 111m s VAL 1 CO 0.00 0.14 0.55 -0.76 0.00 0.00 0.00 175.10 175.03 111m s LEU 2 N 0.85 4.14 0.64 3.92 1.02 -1.26 -5.08 118.68 122.91 111m s LEU 2 Ca -0.09 0.89 -0.08 0.00 0.02 0.00 0.00 54.13 54.88 111m s LEU 2 Cb -0.12 -3.67 0.01 0.00 0.02 0.00 0.00 46.19 42.44 111m s LEU 2 CO -0.01 -0.10 0.98 -0.94 0.02 0.00 0.00 176.35 176.30 111m s SER 3 N -2.50 5.49 0.36 2.29 1.04 -1.26 -4.90 113.70 114.21 111m s SER 3 Ca 0.47 0.85 0.04 0.00 0.48 0.00 0.00 55.95 57.78 111m s SER 3 Cb -0.11 -1.75 0.67 0.00 0.10 0.00 0.00 66.02 64.93 111m s SER 3 CO 0.23 -1.20 1.98 -0.08 0.98 0.00 0.00 173.24 175.15 111m h GLU 4 N -0.37 0.69 -0.57 4.02 4.57 -1.99 -1.56 114.58 119.36 111m h GLU 4 Ca -0.45 -0.07 0.00 0.00 -1.18 0.00 0.00 59.36 57.66 111m h GLU 4 Cb 1.26 -0.14 -0.03 0.00 -0.16 0.00 0.00 28.75 29.68 111m h GLU 4 CO 0.62 0.52 0.36 0.78 -1.18 0.00 0.00 179.01 180.11 111m h GLY 5 N 0.78 0.81 0.96 1.92 0.00 -1.99 -0.06 103.07 105.48 111m h GLY 5 Ca 0.18 -0.32 -0.07 0.00 0.00 0.00 0.00 47.33 47.12 111m h GLY 5 CO -0.03 0.31 -0.01 0.83 0.00 0.00 0.00 176.54 177.64 111m h GLU 6 N 0.77 0.74 -0.61 4.80 5.08 -1.80 -2.51 114.58 121.05 111m h GLU 6 Ca 0.21 -0.24 -0.01 0.00 -1.00 0.00 0.00 59.36 58.31 111m h GLU 6 Cb -0.06 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.10 111m h GLU 6 CO -0.04 0.83 0.32 -1.49 -1.00 0.00 0.00 179.01 177.62 111m h TRP 7 N 0.57 0.83 -0.40 4.33 4.06 -0.96 -1.88 115.95 122.49 111m h TRP 7 Ca 0.12 -0.02 -0.05 0.00 2.06 0.00 0.00 58.89 61.00 111m h TRP 7 Cb 0.50 -0.27 -0.02 0.00 -1.00 0.00 0.00 29.16 28.37 111m h TRP 7 CO 0.04 0.59 0.03 1.96 -3.56 0.00 0.00 178.44 177.50 111m h GLN 8 N 0.85 0.62 -0.47 0.49 1.08 -0.74 0.11 115.11 117.06 111m h GLN 8 Ca 0.22 -0.13 -0.13 0.00 -1.45 0.00 0.00 58.65 57.16 111m h GLN 8 Cb 0.05 -0.09 -0.01 0.00 -0.05 0.00 0.00 27.48 27.37 111m h GLN 8 CO -0.03 0.62 -0.20 -0.07 -0.95 0.00 0.00 178.83 178.20 111m h LEU 9 N 0.60 0.99 0.01 1.46 3.38 -0.97 -0.63 115.31 120.14 111m h LEU 9 Ca 0.13 -0.39 -0.00 0.00 0.09 0.00 0.00 57.88 57.71 111m h LEU 9 Cb 0.33 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 40.81 111m h LEU 9 CO 0.01 1.16 -0.00 0.58 0.09 0.00 0.00 178.44 180.27 111m h VAL 10 N 0.81 1.26 0.00 1.22 2.07 -0.90 -2.92 116.25 117.79 111m h VAL 10 Ca 0.11 -0.81 -0.04 0.00 0.82 0.00 0.00 66.70 66.78 111m h VAL 10 Cb 0.77 1.81 -0.01 0.00 -1.52 0.00 0.00 31.29 32.35 111m h VAL 10 CO 0.06 0.21 -0.19 -0.07 0.02 0.00 0.00 177.57 177.60 111m h LEU 11 N -0.35 0.00 -0.14 2.57 3.38 -0.79 -1.66 115.31 118.32 111m h LEU 11 Ca -0.00 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 57.91 111m h LEU 11 Cb 0.35 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.10 111m h LEU 11 CO 0.00 0.19 -0.13 -0.74 0.09 0.00 0.00 178.44 177.85 111m h HIS 12 N 0.00 0.41 -0.04 1.13 2.76 -1.04 -2.02 115.15 116.35 111m h HIS 12 Ca -0.00 -0.12 -0.14 0.00 -2.20 0.00 0.00 60.37 57.90 111m h HIS 12 Cb 0.72 -0.09 -0.01 0.00 1.55 0.00 0.00 27.41 29.58 111m h HIS 12 CO 0.00 0.73 -0.62 -0.24 -1.30 0.00 0.00 177.93 176.50 111m h VAL 13 N -0.02 1.41 -0.08 5.26 3.04 -1.41 -2.95 116.25 121.50 111m h VAL 13 Ca 0.02 -2.06 -0.06 0.00 -1.01 0.00 0.00 66.70 63.59 111m h VAL 13 Cb 0.66 2.07 -0.01 0.00 -2.01 0.00 0.00 31.29 32.00 111m h VAL 13 CO 0.03 0.60 -0.25 -0.25 -1.01 0.00 0.00 177.57 176.70 111m h TRP 14 N 0.12 0.15 -0.16 3.17 2.91 -1.24 -1.82 115.95 119.07 111m h TRP 14 Ca -0.01 -0.02 -0.04 0.00 1.13 0.00 0.00 58.89 59.95 111m h TRP 14 Cb 1.12 -0.04 -0.01 0.00 -0.51 0.00 0.00 29.16 29.72 111m h TRP 14 CO 0.01 0.38 -0.08 0.00 -1.03 0.00 0.00 178.44 177.73 111m h ALA 15 N 1.63 1.58 -0.17 2.65 0.00 -1.18 -0.84 119.26 122.92 111m h ALA 15 Ca 0.02 -0.17 -0.13 0.00 0.00 0.00 0.00 54.91 54.64 111m h ALA 15 Cb 0.51 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.22 111m h ALA 15 CO 0.04 0.31 -0.40 0.87 0.00 0.00 0.00 179.25 180.07 111m h LYS 16 N 0.23 0.57 -0.99 0.00 1.79 -1.39 -3.01 116.57 113.77 111m h LYS 16 Ca 0.05 -0.39 0.07 0.00 -2.18 0.00 0.00 60.65 58.20 111m h LYS 16 Cb 0.29 0.05 -0.07 0.00 -1.58 0.00 0.00 32.23 30.93 111m h LYS 16 CO 0.01 1.00 0.64 0.28 -1.08 0.00 0.00 179.45 180.30 111m h VAL 17 N 0.23 1.08 0.00 0.50 2.07 -0.86 -1.62 116.25 117.64 111m h VAL 17 Ca -0.00 -0.39 0.00 0.00 0.82 0.00 0.00 66.70 67.12 111m h VAL 17 Cb 1.00 -0.18 0.00 0.00 -1.52 0.00 0.00 31.29 30.60 111m h VAL 17 CO 0.09 0.21 0.00 -0.62 0.02 0.00 0.00 177.57 177.27 111m n GLU 18 N -4.52 0.02 0.27 1.57 1.02 -0.37 -1.74 120.64 116.90 111m n GLU 18 Ca 0.15 0.32 0.16 0.00 -0.02 0.00 0.00 57.16 57.77 111m n GLU 18 Cb 0.19 -1.55 0.64 0.00 -0.02 0.00 0.00 31.44 30.70 111m n GLU 18 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 111m h ALA 19 N 2.38 1.01 -1.13 0.62 0.00 -1.27 -3.36 119.26 117.51 111m h ALA 19 Ca 0.00 -0.02 -0.35 0.00 0.00 0.00 0.00 54.91 54.54 111m h ALA 19 Cb 0.21 -0.00 -0.25 0.00 0.00 0.00 0.00 17.79 17.75 111m h ALA 19 CO 0.00 0.03 -0.72 -3.47 0.00 0.00 0.00 179.25 175.09 111m n ASP 20 N -3.13 -1.90 -0.08 0.00 2.03 -0.71 -5.02 116.55 107.74 111m n ASP 20 Ca 0.01 -2.91 -0.09 0.00 0.52 0.00 0.00 54.79 52.32 111m n ASP 20 Cb 0.33 0.82 -0.02 0.00 -0.72 0.00 0.00 41.12 41.53 111m n ASP 20 CO 0.00 0.00 0.00 0.58 -1.92 0.00 0.00 177.20 175.86 111m h VAL 21 N 3.54 1.09 -0.38 5.18 2.07 -1.70 -2.50 116.25 123.54 111m h VAL 21 Ca 0.03 -0.18 0.02 0.00 0.82 0.00 0.00 66.70 67.39 111m h VAL 21 Cb 0.99 0.69 -0.03 0.00 -1.52 0.00 0.00 31.29 31.42 111m h VAL 21 CO 0.29 0.08 0.21 0.00 0.02 0.00 0.00 177.57 178.17 111m h ALA 22 N 1.09 0.47 -0.52 1.67 0.00 -1.91 -0.30 119.26 119.76 111m h ALA 22 Ca 0.10 0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.99 111m h ALA 22 Cb -0.02 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 111m h ALA 22 CO -0.02 -0.14 0.23 0.78 0.00 0.00 0.00 179.25 180.09 111m h GLY 23 N 0.42 0.82 1.12 0.00 0.00 -1.94 -1.88 103.07 101.60 111m h GLY 23 Ca 0.15 -0.43 -0.10 0.00 0.00 0.00 0.00 47.33 46.95 111m h GLY 23 CO -0.09 0.41 -0.02 0.45 0.00 0.00 0.00 176.54 177.29 111m h HIS 24 N 0.70 1.15 -0.89 5.60 3.86 -1.21 -1.86 115.15 122.49 111m h HIS 24 Ca 0.18 -0.20 -0.01 0.00 -1.16 0.00 0.00 60.37 59.17 111m h HIS 24 Cb 0.16 -0.30 -0.04 0.00 1.06 0.00 0.00 27.41 28.29 111m h HIS 24 CO 0.00 1.02 0.50 0.78 0.86 0.00 0.00 177.93 181.10 111m h GLY 25 N 0.98 1.32 0.84 2.45 0.00 -0.87 -1.22 103.07 106.57 111m h GLY 25 Ca 0.17 -0.59 -0.02 0.00 0.00 0.00 0.00 47.33 46.89 111m h GLY 25 CO 0.03 0.56 -0.16 -1.61 0.00 0.00 0.00 176.54 175.37 111m h GLN 26 N 1.25 -0.43 -0.70 4.80 4.15 -1.18 -1.48 115.11 121.52 111m h GLN 26 Ca 0.32 0.03 0.10 0.00 0.77 0.00 0.00 58.65 59.86 111m h GLN 26 Cb 0.01 0.10 -0.07 0.00 0.21 0.00 0.00 27.48 27.72 111m h GLN 26 CO -0.05 -0.18 0.33 -0.44 -1.93 0.00 0.00 178.83 176.56 111m h ASP 27 N -0.61 0.41 -0.04 -0.69 3.32 -1.13 -1.59 116.42 116.08 111m h ASP 27 Ca -0.05 0.07 -0.01 0.00 0.02 0.00 0.00 57.03 57.07 111m h ASP 27 Cb 0.44 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 39.99 111m h ASP 27 CO 0.07 0.23 0.00 0.40 -1.72 0.00 0.00 179.24 178.22 111m h ILE 28 N 0.56 1.24 -0.69 0.35 2.04 -1.16 -1.54 117.51 118.31 111m h ILE 28 Ca 0.35 -0.74 -0.02 0.00 1.00 0.00 0.00 64.86 65.46 111m h ILE 28 Cb 0.40 1.66 -0.03 0.00 -0.74 0.00 0.00 36.82 38.10 111m h ILE 28 CO -0.29 0.20 0.36 -0.07 0.00 0.00 0.00 178.15 178.35 111m h LEU 29 N -0.21 0.87 -0.48 1.44 3.38 -1.08 -0.36 115.31 118.87 111m h LEU 29 Ca 0.01 -0.11 -0.07 0.00 0.09 0.00 0.00 57.88 57.80 111m h LEU 29 Cb 0.32 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.83 111m h LEU 29 CO 0.00 0.73 0.02 0.40 0.09 0.00 0.00 178.44 179.68 111m h ILE 30 N 0.95 1.26 -0.64 1.22 2.04 -1.34 -0.12 117.51 120.88 111m h ILE 30 Ca 0.24 -1.03 0.00 0.00 1.00 0.00 0.00 64.86 65.07 111m h ILE 30 Cb 0.07 0.98 -0.03 0.00 -0.74 0.00 0.00 36.82 37.09 111m h ILE 30 CO -0.04 0.36 0.42 -0.09 0.00 0.00 0.00 178.15 178.80 111m h ARG 31 N 0.70 0.85 0.20 2.37 9.65 -0.96 -0.15 114.38 127.03 111m h ARG 31 Ca 0.14 -0.06 -0.01 0.00 -1.10 0.00 0.00 59.98 58.95 111m h ARG 31 Cb 0.48 -0.19 0.00 0.00 -1.39 0.00 0.00 29.97 28.87 111m h ARG 31 CO 0.02 0.57 -0.10 1.25 2.80 0.00 0.00 179.97 184.52 111m h LEU 32 N 0.87 -0.23 -1.27 3.80 5.85 -0.69 -1.20 115.31 122.44 111m h LEU 32 Ca 0.23 -0.05 -0.02 0.00 0.84 0.00 0.00 57.88 58.88 111m h LEU 32 Cb -0.09 0.06 -0.02 0.00 0.37 0.00 0.00 40.66 40.98 111m h LEU 32 CO -0.05 -0.10 0.21 -0.26 -0.34 0.00 0.00 178.44 177.90 111m h PHE 33 N -0.34 0.72 0.08 1.25 0.04 -0.83 0.11 116.94 117.96 111m h PHE 33 Ca -0.03 -0.03 -0.27 0.00 2.80 0.00 0.00 57.97 60.44 111m h PHE 33 Cb 0.27 -0.22 0.03 0.00 2.20 0.00 0.00 35.95 38.22 111m h PHE 33 CO -0.04 0.55 -1.10 0.87 -0.60 0.00 0.00 178.31 177.98 111m h LYS 34 N 0.72 0.60 -0.05 1.51 1.57 -0.92 -2.80 116.57 117.20 111m h LYS 34 Ca 0.18 -0.76 -0.17 0.00 -1.87 0.00 0.00 60.65 58.03 111m h LYS 34 Cb 0.13 0.24 -0.01 0.00 0.08 0.00 0.00 32.23 32.67 111m h LYS 34 CO -0.02 1.33 -0.72 0.77 -0.57 0.00 0.00 179.45 180.25 111m h SER 35 N 0.22 0.31 -2.27 0.86 0.02 -1.05 -3.38 113.55 108.26 111m h SER 35 Ca -0.16 -0.21 -0.58 0.00 -0.84 0.00 0.00 61.79 60.00 111m h SER 35 Cb 1.79 -0.09 -0.39 0.00 0.14 0.00 0.00 62.40 63.85 111m h SER 35 CO 0.21 0.93 -0.99 1.41 -1.14 0.00 0.00 176.83 177.25 111m n HIS 36 N -3.80 -0.40 -0.20 3.45 8.25 0.36 -4.99 115.22 117.88 111m n HIS 36 Ca -0.03 -3.47 0.31 0.00 -0.26 0.00 0.00 57.72 54.27 111m n HIS 36 Cb 0.70 -0.01 0.72 0.00 1.12 0.00 0.00 29.99 32.52 111m n HIS 36 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 111m h PRO 37 N 5.02 0.00 -0.19 -0.41 0.11 -1.69 -0.66 132.00 134.18 111m h PRO 37 Ca 0.19 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 66.28 111m h PRO 37 Cb 0.88 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.98 111m h PRO 37 CO 0.43 0.00 0.01 1.05 -0.21 0.00 0.00 178.00 179.28 111m h GLU 38 N 0.00 0.27 -0.07 1.05 9.09 -1.93 -2.05 114.58 120.94 111m h GLU 38 Ca 0.46 -0.04 -0.03 0.00 0.05 0.00 0.00 59.36 59.80 111m h GLU 38 Cb 2.00 -0.05 -0.01 0.00 -1.65 0.00 0.00 28.75 29.04 111m h GLU 38 CO -0.00 0.29 -0.11 1.79 0.05 0.00 0.00 179.01 181.03 111m h THR 39 N 0.27 1.12 0.00 -1.06 1.35 -1.46 -2.30 112.91 110.83 111m h THR 39 Ca 0.06 -0.54 -0.03 0.00 -0.55 0.00 0.00 66.41 65.35 111m h THR 39 Cb 0.17 1.20 -0.00 0.00 -1.73 0.00 0.00 68.15 67.79 111m h THR 39 CO 0.00 0.16 -0.15 0.25 -0.25 0.00 0.00 175.52 175.54 111m h LEU 40 N 0.10 0.00 -2.24 3.87 5.85 -1.53 -2.37 115.31 118.99 111m h LEU 40 Ca 0.02 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.73 111m h LEU 40 Cb 0.26 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.29 111m h LEU 40 CO 0.02 0.15 -0.06 -0.33 -0.34 0.00 0.00 178.44 177.88 111m h GLU 41 N 0.00 0.00 0.00 1.25 5.08 -1.51 -2.22 114.58 117.18 111m h GLU 41 Ca -0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 111m h GLU 41 Cb 0.27 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.52 111m h GLU 41 CO 0.02 0.06 0.00 0.87 -1.00 0.00 0.00 179.01 178.95 111m h LYS 42 N 0.00 0.00 -4.22 2.33 1.79 -1.56 -3.40 116.57 111.51 111m h LYS 42 Ca -0.00 0.00 -0.74 0.00 -2.18 0.00 0.00 60.65 57.73 111m h LYS 42 Cb 0.17 0.00 -0.27 0.00 -1.58 0.00 0.00 32.23 30.55 111m h LYS 42 CO 0.01 0.00 -0.32 -0.06 -1.08 0.00 0.00 179.45 177.99 111m s PHE 43 N -3.39 3.35 0.50 -1.35 0.40 -0.83 -4.91 117.98 111.74 111m s PHE 43 Ca 0.04 -1.60 0.34 0.00 -0.60 0.00 0.00 56.93 55.11 111m s PHE 43 Cb 0.09 -3.59 1.82 0.00 0.51 0.00 0.00 43.02 41.85 111m s PHE 43 CO 0.50 -0.99 2.20 -0.44 0.70 0.00 0.00 175.22 177.18 111m h ASP 44 N 8.63 0.00 0.86 1.36 3.32 -1.84 0.19 116.42 128.95 111m h ASP 44 Ca -0.25 0.00 -0.14 0.00 0.02 0.00 0.00 57.03 56.66 111m h ASP 44 Cb 1.09 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.61 111m h ASP 44 CO 0.93 0.04 -0.69 0.03 -1.72 0.00 0.00 179.24 177.83 111m h ARG 45 N 0.00 0.00 -0.00 3.56 3.08 -1.94 -3.36 114.38 115.72 111m h ARG 45 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 111m h ARG 45 Cb 0.17 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.22 111m h ARG 45 CO 0.01 0.69 -0.05 1.19 -1.07 0.00 0.00 179.97 180.74 111m n PHE 46 N -3.56 0.00 -0.42 3.04 3.72 -0.77 -4.77 117.46 114.70 111m n PHE 46 Ca -0.00 0.00 0.34 0.00 -0.05 0.00 0.00 57.45 57.74 111m n PHE 46 Cb 0.71 0.00 0.62 0.00 -0.94 0.00 0.00 39.48 39.87 111m n PHE 46 CO 0.00 0.00 0.00 -0.22 -0.05 0.00 0.00 176.76 176.49 111m h LYS 47 N 0.22 0.14 0.00 -1.08 3.64 -0.79 -1.06 116.57 117.64 111m h LYS 47 Ca 0.00 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.37 111m h LYS 47 Cb 0.07 -0.03 0.00 0.00 -0.41 0.00 0.00 32.23 31.86 111m h LYS 47 CO 0.00 0.09 0.00 1.12 -2.27 0.00 0.00 179.45 178.39 111m h HIS 48 N 0.14 0.00 -2.25 1.91 2.07 -1.86 -3.46 115.15 111.70 111m h HIS 48 Ca 0.77 0.00 -0.56 0.00 -2.85 0.00 0.00 60.37 57.74 111m h HIS 48 Cb 2.36 0.00 0.02 0.00 2.57 0.00 0.00 27.41 32.36 111m h HIS 48 CO -0.00 0.00 1.19 1.28 -3.07 0.00 0.00 177.93 177.33 111m n LEU 49 N -2.92 3.95 -0.05 6.12 4.77 -0.40 -4.89 117.00 123.57 111m n LEU 49 Ca 0.03 0.93 -0.13 0.00 -0.03 0.00 0.00 56.01 56.81 111m n LEU 49 Cb 0.45 -1.48 -0.14 0.00 -2.33 0.00 0.00 43.42 39.92 111m n LEU 49 CO 0.31 0.12 -0.87 0.29 -1.33 0.00 0.00 177.39 175.92 111m n LYS 50 N 7.23 0.67 -4.32 3.23 5.02 -1.26 -5.02 118.16 123.70 111m n LYS 50 Ca 0.21 0.19 -0.17 0.00 -2.02 0.00 0.00 58.31 56.51 111m n LYS 50 Cb 0.37 -1.67 -0.10 0.00 -0.02 0.00 0.00 35.03 33.61 111m n LYS 50 CO 0.00 0.00 0.00 0.95 -0.52 0.00 0.00 177.40 177.83 111m s THR 51 N -2.55 1.11 0.36 -0.18 -4.23 -1.26 -5.03 115.64 103.86 111m s THR 51 Ca -0.13 -2.05 0.04 0.00 -1.18 0.00 0.00 61.69 58.37 111m s THR 51 Cb 0.07 -2.27 0.23 0.00 1.34 0.00 0.00 72.50 71.87 111m s THR 51 CO 0.79 -0.39 1.98 -0.08 -0.54 0.00 0.00 174.62 176.38 111m h GLU 52 N 2.50 0.67 -0.72 3.99 4.81 -1.99 -1.42 114.58 122.42 111m h GLU 52 Ca -0.38 -0.07 -0.04 0.00 -0.13 0.00 0.00 59.36 58.75 111m h GLU 52 Cb 1.22 -0.14 -0.03 0.00 0.63 0.00 0.00 28.75 30.43 111m h GLU 52 CO 0.64 0.50 0.31 0.00 -0.73 0.00 0.00 179.01 179.74 111m h ALA 53 N 1.61 0.94 -0.53 2.92 0.00 -1.99 0.92 119.26 123.13 111m h ALA 53 Ca 0.17 -0.17 -0.09 0.00 0.00 0.00 0.00 54.91 54.82 111m h ALA 53 Cb 0.03 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.52 111m h ALA 53 CO -0.03 0.54 -0.02 0.93 0.00 0.00 0.00 179.25 180.67 111m h GLU 54 N 1.03 0.91 -0.19 0.00 5.08 -1.72 -2.01 114.58 117.68 111m h GLU 54 Ca 0.24 -0.27 -0.02 0.00 -1.00 0.00 0.00 59.36 58.31 111m h GLU 54 Cb 0.18 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.33 111m h GLU 54 CO -0.02 0.92 0.05 0.52 -1.00 0.00 0.00 179.01 179.47 111m h MET 55 N 0.84 0.30 -0.59 2.33 2.86 -0.58 -2.21 114.93 117.88 111m h MET 55 Ca 0.15 -0.07 0.02 0.00 -2.06 0.00 0.00 59.70 57.74 111m h MET 55 Cb 0.53 -0.04 -0.03 0.00 0.06 0.00 0.00 31.60 32.11 111m h MET 55 CO 0.03 0.43 0.39 0.87 1.06 0.00 0.00 176.91 179.68 111m h LYS 56 N 0.13 0.72 0.00 1.72 1.57 -0.70 -1.53 116.57 118.47 111m h LYS 56 Ca 0.06 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.80 111m h LYS 56 Cb 0.26 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.40 111m h LYS 56 CO -0.00 0.48 0.00 0.00 -0.57 0.00 0.00 179.45 179.36 111m n ALA 57 N -2.45 2.20 -2.33 3.86 0.00 -0.77 -4.80 120.51 116.22 111m n ALA 57 Ca 0.06 -0.02 -0.43 0.00 0.00 0.00 0.00 53.44 53.06 111m n ALA 57 Cb 0.09 -1.46 -0.02 0.00 0.00 0.00 0.00 19.45 18.06 111m n ALA 57 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 111m s SER 58 N -4.38 6.65 0.18 0.00 0.15 -0.58 -4.89 113.70 110.84 111m s SER 58 Ca 0.10 1.45 -0.05 0.00 0.70 0.00 0.00 55.95 58.15 111m s SER 58 Cb 0.12 -2.54 0.07 0.00 -1.71 0.00 0.00 66.02 61.97 111m s SER 58 CO 0.56 -1.05 1.49 -0.08 1.20 0.00 0.00 173.24 175.36 111m h GLU 59 N 9.45 0.66 -0.55 5.44 4.57 -1.87 -2.62 114.58 129.66 111m h GLU 59 Ca -0.29 -0.40 -0.04 0.00 -1.18 0.00 0.00 59.36 57.46 111m h GLU 59 Cb 1.12 0.04 -0.02 0.00 -0.16 0.00 0.00 28.75 29.72 111m h GLU 59 CO 1.01 1.01 0.19 -0.44 -1.18 0.00 0.00 179.01 179.60 111m h ASP 60 N 0.51 0.78 -0.61 1.04 5.19 -1.96 -1.39 116.42 119.99 111m h ASP 60 Ca 0.02 -0.19 0.00 0.00 -0.62 0.00 0.00 57.03 56.23 111m h ASP 60 Cb 1.08 -0.20 -0.03 0.00 0.18 0.00 0.00 39.33 40.35 111m h ASP 60 CO 0.10 0.77 0.38 0.25 -3.12 0.00 0.00 179.24 177.62 111m h LEU 61 N 0.75 0.71 -0.81 1.55 6.46 -1.87 -0.76 115.31 121.36 111m h LEU 61 Ca 0.18 -0.04 -0.03 0.00 -0.12 0.00 0.00 57.88 57.86 111m h LEU 61 Cb 0.25 -0.18 -0.04 0.00 -0.73 0.00 0.00 40.66 39.97 111m h LEU 61 CO -0.01 0.54 0.37 0.50 -0.62 0.00 0.00 178.44 179.23 111m h LYS 62 N 0.82 1.17 -0.63 1.25 3.64 -1.23 -0.57 116.57 121.03 111m h LYS 62 Ca 0.22 -0.18 -0.05 0.00 -1.27 0.00 0.00 60.65 59.36 111m h LYS 62 Cb -0.05 -0.21 -0.03 0.00 -0.41 0.00 0.00 32.23 31.53 111m h LYS 62 CO -0.04 0.91 0.18 0.87 -2.27 0.00 0.00 179.45 179.10 111m h LYS 63 N 1.15 0.99 0.00 1.90 1.57 -0.81 -2.25 116.57 119.12 111m h LYS 63 Ca 0.28 -0.22 -0.09 0.00 -1.87 0.00 0.00 60.65 58.74 111m h LYS 63 Cb 0.14 -0.14 -0.01 0.00 0.08 0.00 0.00 32.23 32.30 111m h LYS 63 CO -0.03 0.88 -0.45 1.25 -0.57 0.00 0.00 179.45 180.53 111m h HIS 64 N 0.91 0.00 -0.60 -1.35 2.76 -0.66 -2.19 115.15 114.03 111m h HIS 64 Ca 0.20 0.00 -0.08 0.00 -2.20 0.00 0.00 60.37 58.29 111m h HIS 64 Cb 0.32 0.00 -0.02 0.00 1.55 0.00 0.00 27.41 29.25 111m h HIS 64 CO 0.02 0.45 0.07 0.78 -1.30 0.00 0.00 177.93 177.95 111m h GLY 65 N 1.47 1.06 1.00 5.26 0.00 -0.56 -1.40 103.07 109.90 111m h GLY 65 Ca -0.00 -0.70 -0.08 0.00 0.00 0.00 0.00 47.33 46.54 111m h GLY 65 CO 0.06 0.65 -0.01 -2.08 0.00 0.00 0.00 176.54 175.16 111m h VAL 66 N 0.92 1.26 -0.44 4.60 2.07 -1.06 -0.93 116.25 122.68 111m h VAL 66 Ca 0.18 -1.08 -0.00 0.00 0.82 0.00 0.00 66.70 66.62 111m h VAL 66 Cb 0.44 1.03 -0.02 0.00 -1.52 0.00 0.00 31.29 31.22 111m h VAL 66 CO 0.01 0.37 0.27 0.74 0.02 0.00 0.00 177.57 178.99 111m h THR 67 N 0.69 1.13 -0.15 2.57 2.02 -1.14 -0.52 112.91 117.52 111m h THR 67 Ca 0.13 -0.29 -0.03 0.00 0.77 0.00 0.00 66.41 66.99 111m h THR 67 Cb 0.52 0.53 -0.00 0.00 -1.74 0.00 0.00 68.15 67.46 111m h THR 67 CO 0.03 0.13 -0.03 0.58 0.37 0.00 0.00 175.52 176.60 111m h VAL 68 N 0.59 1.29 -0.13 3.16 2.07 -1.16 -2.11 116.25 119.95 111m h VAL 68 Ca 0.16 -0.98 -0.07 0.00 0.82 0.00 0.00 66.70 66.63 111m h VAL 68 Cb -0.02 1.64 -0.01 0.00 -1.52 0.00 0.00 31.29 31.38 111m h VAL 68 CO -0.03 0.29 -0.25 -0.07 0.02 0.00 0.00 177.57 177.52 111m h LEU 69 N -0.02 0.23 -0.50 2.57 3.38 -1.09 -0.72 115.31 119.15 111m h LEU 69 Ca 0.04 -0.07 -0.14 0.00 0.09 0.00 0.00 57.88 57.80 111m h LEU 69 Cb 0.46 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.13 111m h LEU 69 CO 0.01 0.49 -0.32 0.74 0.09 0.00 0.00 178.44 179.45 111m h THR 70 N 0.21 1.27 -0.35 0.22 2.02 -1.03 0.49 112.91 115.75 111m h THR 70 Ca 0.03 -1.49 -0.08 0.00 0.77 0.00 0.00 66.41 65.64 111m h THR 70 Cb 0.56 1.32 -0.01 0.00 -1.74 0.00 0.00 68.15 68.28 111m h THR 70 CO 0.04 0.50 -0.11 0.00 0.37 0.00 0.00 175.52 176.32 111m h ALA 71 N 0.89 0.48 -0.59 6.16 0.00 -0.98 -2.09 119.26 123.13 111m h ALA 71 Ca 0.08 -0.31 -0.07 0.00 0.00 0.00 0.00 54.91 54.61 111m h ALA 71 Cb 0.89 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.53 111m h ALA 71 CO 0.08 0.35 0.11 1.25 0.00 0.00 0.00 179.25 181.03 111m h LEU 72 N 0.47 0.93 -0.90 0.00 5.85 -1.05 -2.43 115.31 118.18 111m h LEU 72 Ca 0.08 -0.26 -0.00 0.00 0.84 0.00 0.00 57.88 58.55 111m h LEU 72 Cb 0.62 -0.25 -0.04 0.00 0.37 0.00 0.00 40.66 41.36 111m h LEU 72 CO 0.04 0.95 0.55 1.23 -0.34 0.00 0.00 178.44 180.87 111m h GLY 73 N 0.88 1.30 1.41 3.75 0.00 -0.81 -0.86 103.07 108.75 111m h GLY 73 Ca 0.18 -0.53 -0.06 0.00 0.00 0.00 0.00 47.33 46.92 111m h GLY 73 CO 0.01 0.52 0.04 0.00 0.00 0.00 0.00 176.54 177.10 111m h ALA 74 N 1.30 1.21 0.02 3.60 0.00 -1.11 -2.00 119.26 122.29 111m h ALA 74 Ca 0.32 -0.23 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 111m h ALA 74 Cb -0.06 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.54 111m h ALA 74 CO -0.06 0.53 -0.01 0.82 0.00 0.00 0.00 179.25 180.52 111m h ILE 75 N 0.69 1.28 -1.00 0.00 2.04 -0.92 -3.16 117.51 116.43 111m h ILE 75 Ca 0.14 -0.98 0.06 0.00 1.00 0.00 0.00 64.86 65.09 111m h ILE 75 Cb 0.37 1.94 -0.07 0.00 -0.74 0.00 0.00 36.82 38.32 111m h ILE 75 CO 0.01 0.25 0.65 -0.07 0.00 0.00 0.00 178.15 178.99 111m h LEU 76 N -0.46 1.05 -0.99 1.44 3.38 -1.03 -1.68 115.31 117.02 111m h LEU 76 Ca -0.00 0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.97 111m h LEU 76 Cb 0.43 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 40.96 111m h LEU 76 CO 0.01 0.68 0.00 0.29 0.09 0.00 0.00 178.44 179.50 111m n LYS 77 N -4.49 0.18 0.09 1.13 5.02 -0.76 -1.45 118.16 117.88 111m n LYS 77 Ca 0.15 0.51 0.13 0.00 -2.02 0.00 0.00 58.31 57.08 111m n LYS 77 Cb 0.17 -1.92 0.44 0.00 -0.02 0.00 0.00 35.03 33.70 111m n LYS 77 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 111m n LYS 78 N -2.27 0.22 -3.93 1.97 4.76 -0.63 -4.95 118.16 113.32 111m n LYS 78 Ca 0.01 0.20 -0.27 0.00 -2.87 0.00 0.00 58.31 55.38 111m n LYS 78 Cb 0.16 -1.76 -0.00 0.00 -1.84 0.00 0.00 35.03 31.58 111m n LYS 78 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 111m n LYS 79 N -2.14 -4.01 0.00 1.97 5.02 -0.53 -1.72 118.16 116.75 111m n LYS 79 Ca 0.05 0.48 0.00 0.00 -2.02 0.00 0.00 58.31 56.82 111m n LYS 79 Cb 0.40 -4.92 0.00 0.00 -0.02 0.00 0.00 35.03 30.49 111m n LYS 79 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 111m n GLY 80 N -1.76 3.25 2.68 0.72 0.00 -1.26 -4.96 105.19 103.86 111m n GLY 80 Ca -0.20 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.41 111m n GLY 80 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 111m n HIS 81 N -1.38 2.64 -0.25 1.61 8.25 -0.70 -4.60 115.22 120.79 111m n HIS 81 Ca 0.00 -2.69 0.05 0.00 -0.26 0.00 0.00 57.72 54.81 111m n HIS 81 Cb 0.00 -1.57 0.13 0.00 1.12 0.00 0.00 29.99 29.67 111m n HIS 81 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 111m n HIS 82 N 1.50 0.41 -0.31 4.41 1.44 -1.26 -4.72 115.22 116.69 111m n HIS 82 Ca 0.48 -0.55 0.15 0.00 -2.01 0.00 0.00 57.72 55.78 111m n HIS 82 Cb 0.28 -0.06 0.32 0.00 0.12 0.00 0.00 29.99 30.65 111m n HIS 82 CO 0.00 0.00 0.00 1.05 -2.81 0.00 0.00 176.34 174.58 111m h GLU 83 N 1.53 0.27 -0.47 -1.40 9.09 -2.00 -0.66 114.58 120.95 111m h GLU 83 Ca 0.00 -0.02 -0.12 0.00 0.05 0.00 0.00 59.36 59.27 111m h GLU 83 Cb 0.77 -0.06 -0.01 0.00 -1.65 0.00 0.00 28.75 27.79 111m h GLU 83 CO 0.02 0.18 -0.18 0.00 0.05 0.00 0.00 179.01 179.08 111m h ALA 84 N 1.77 0.65 -0.07 1.06 0.00 -2.00 -2.93 119.26 117.75 111m h ALA 84 Ca 0.58 -0.37 -0.11 0.00 0.00 0.00 0.00 54.91 55.01 111m h ALA 84 Cb 1.19 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.80 111m h ALA 84 CO -0.61 0.61 -0.46 0.93 0.00 0.00 0.00 179.25 179.72 111m h GLU 85 N 0.79 0.16 -0.09 0.00 3.07 -1.66 -3.25 114.58 113.60 111m h GLU 85 Ca 0.11 -0.08 -0.14 0.00 -0.50 0.00 0.00 59.36 58.75 111m h GLU 85 Cb 0.75 0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 28.65 111m h GLU 85 CO 0.06 0.59 -0.55 -0.07 -1.40 0.00 0.00 179.01 177.63 111m h LEU 86 N 0.13 0.31 0.41 1.33 4.07 -0.98 -3.34 115.31 117.24 111m h LEU 86 Ca 0.01 -0.16 -0.01 0.00 0.08 0.00 0.00 57.88 57.80 111m h LEU 86 Cb 0.86 -0.09 -0.03 0.00 1.08 0.00 0.00 40.66 42.49 111m h LEU 86 CO 0.07 0.80 -0.48 0.11 -1.08 0.00 0.00 178.44 177.86 111m h LYS 87 N 0.21 -0.88 -0.14 1.13 1.57 -1.55 0.76 116.57 117.67 111m h LYS 87 Ca 0.00 0.06 -0.04 0.00 -1.87 0.00 0.00 60.65 58.81 111m h LYS 87 Cb 1.04 0.20 -0.01 0.00 0.08 0.00 0.00 32.23 33.54 111m h LYS 87 CO 0.09 -0.59 -0.08 -1.00 -0.57 0.00 0.00 179.45 177.30 111m h PRO 88 N -0.92 0.21 -0.20 3.15 0.13 -1.76 -1.89 132.00 130.72 111m h PRO 88 Ca -0.04 -0.04 -0.05 0.00 -0.87 0.00 0.00 66.00 65.00 111m h PRO 88 Cb 0.82 -0.03 -0.01 0.00 0.13 0.00 0.00 31.00 31.91 111m h PRO 88 CO -0.10 0.30 -0.07 1.25 -0.23 0.00 0.00 178.00 179.15 111m h LEU 89 N 0.20 0.41 -0.68 1.56 5.85 -1.63 -2.24 115.31 118.78 111m h LEU 89 Ca 0.04 -0.39 -0.12 0.00 0.84 0.00 0.00 57.88 58.26 111m h LEU 89 Cb 0.28 -0.11 -0.01 0.00 0.37 0.00 0.00 40.66 41.18 111m h LEU 89 CO 0.01 0.70 -0.21 0.00 -0.34 0.00 0.00 178.44 178.60 111m h ALA 90 N 0.72 0.86 -0.20 1.25 0.00 -0.66 -2.26 119.26 118.97 111m h ALA 90 Ca 0.05 -0.37 -0.03 0.00 0.00 0.00 0.00 54.91 54.56 111m h ALA 90 Cb 0.53 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.16 111m h ALA 90 CO 0.02 0.63 0.02 0.37 0.00 0.00 0.00 179.25 180.30 111m h GLN 91 N 0.70 0.33 -0.52 0.00 4.15 -1.28 -0.90 115.11 117.60 111m h GLN 91 Ca 0.10 -0.10 -0.12 0.00 0.77 0.00 0.00 58.65 59.30 111m h GLN 91 Cb 0.73 -0.04 -0.02 0.00 0.21 0.00 0.00 27.48 28.37 111m h GLN 91 CO 0.06 0.51 -0.15 0.66 -1.93 0.00 0.00 178.83 177.97 111m h SER 92 N 0.11 1.02 0.85 -0.69 4.64 -1.42 -0.30 113.55 117.77 111m h SER 92 Ca 0.06 -0.36 -0.12 0.00 -0.47 0.00 0.00 61.79 60.90 111m h SER 92 Cb 0.34 -0.28 -0.02 0.00 -0.31 0.00 0.00 62.40 62.14 111m h SER 92 CO 0.01 1.15 -0.56 0.45 -0.87 0.00 0.00 176.83 177.00 111m h HIS 93 N 0.89 0.00 0.08 4.77 3.86 -1.38 0.13 115.15 123.49 111m h HIS 93 Ca 0.13 0.00 -0.23 0.00 -1.16 0.00 0.00 60.37 59.11 111m h HIS 93 Cb 0.72 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.18 111m h HIS 93 CO 0.05 0.56 -1.19 0.00 0.86 0.00 0.00 177.93 178.22 111m h ALA 94 N 1.44 0.16 0.11 2.45 0.00 -1.10 0.20 119.26 122.53 111m h ALA 94 Ca -0.01 -1.02 -0.36 0.00 0.00 0.00 0.00 54.91 53.52 111m h ALA 94 Cb 1.14 0.46 -0.02 0.00 0.00 0.00 0.00 17.79 19.37 111m h ALA 94 CO 0.07 0.68 -1.99 2.41 0.00 0.00 0.00 179.25 180.43 111m n THR 95 N -4.11 1.77 -0.08 0.00 -1.04 -0.13 -3.53 114.28 107.15 111m n THR 95 Ca -0.24 -0.67 -0.07 0.00 -2.04 0.00 0.00 64.05 61.03 111m n THR 95 Cb 0.80 -1.68 -0.03 0.00 -1.82 0.00 0.00 70.33 67.61 111m n THR 95 CO 0.00 0.00 0.00 1.17 -0.64 0.00 0.00 175.07 175.60 111m n LYS 96 N -3.45 0.47 0.17 -2.82 4.81 -0.21 -4.63 118.16 112.51 111m n LYS 96 Ca -0.31 0.52 0.08 0.00 -0.87 0.00 0.00 58.31 57.72 111m n LYS 96 Cb 1.05 -1.69 0.09 0.00 0.02 0.00 0.00 35.03 34.49 111m n LYS 96 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 111m h HIS 97 N -1.00 0.00 -5.81 5.64 3.86 -0.98 -3.49 115.15 113.37 111m h HIS 97 Ca -0.06 0.00 -0.20 0.00 -1.16 0.00 0.00 60.37 58.96 111m h HIS 97 Cb 0.65 0.00 0.03 0.00 1.06 0.00 0.00 27.41 29.16 111m h HIS 97 CO -0.18 0.23 -0.47 1.63 0.86 0.00 0.00 177.93 179.99 111m n LYS 98 N -3.11 -1.45 -3.73 2.45 5.02 0.08 -4.98 118.16 112.44 111m n LYS 98 Ca 0.02 1.12 -0.37 0.00 -2.02 0.00 0.00 58.31 57.05 111m n LYS 98 Cb 0.63 -4.76 -0.12 0.00 -0.02 0.00 0.00 35.03 30.76 111m n LYS 98 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 111m s ILE 99 N -3.11 4.26 0.56 -0.18 -1.09 0.50 -5.01 121.20 117.13 111m s ILE 99 Ca 0.12 -0.45 -0.19 0.00 -2.23 0.00 0.00 60.65 57.89 111m s ILE 99 Cb -0.03 -3.13 -0.05 0.00 -1.58 0.00 0.00 42.46 37.67 111m s ILE 99 CO 0.80 0.15 1.13 -2.16 -1.23 0.00 0.00 174.94 173.63 111m s PRO 100 N 1.57 3.28 0.44 2.79 0.04 -1.26 -4.72 135.00 137.14 111m s PRO 100 Ca 0.04 1.59 0.19 0.00 0.04 0.00 0.00 61.00 62.86 111m s PRO 100 Cb -0.16 -2.00 1.13 0.00 0.04 0.00 0.00 34.50 33.51 111m s PRO 100 CO 0.04 -0.91 1.89 0.82 0.04 0.00 0.00 177.00 178.88 111m h ILE 101 N 1.06 0.71 -0.85 0.56 1.08 -1.94 -0.24 117.51 117.88 111m h ILE 101 Ca -0.50 -0.12 0.20 0.00 -0.39 0.00 0.00 64.86 64.05 111m h ILE 101 Cb 1.26 0.33 -0.12 0.00 -3.07 0.00 0.00 36.82 35.23 111m h ILE 101 CO 0.56 0.06 0.35 0.50 -0.69 0.00 0.00 178.15 178.94 111m h LYS 102 N 0.35 0.39 0.00 2.37 1.63 -1.90 0.99 116.57 120.39 111m h LYS 102 Ca 0.42 -0.02 -0.08 0.00 -0.85 0.00 0.00 60.65 60.12 111m h LYS 102 Cb 1.09 -0.09 -0.01 0.00 -0.60 0.00 0.00 32.23 32.62 111m h LYS 102 CO -0.13 0.26 -0.36 1.88 -3.45 0.00 0.00 179.45 177.65 111m h TYR 103 N 0.40 0.00 0.00 1.91 -1.99 -1.39 -2.31 116.97 113.58 111m h TYR 103 Ca 0.51 0.00 -0.09 0.00 2.00 0.00 0.00 58.73 61.16 111m h TYR 103 Cb 0.92 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 39.64 111m h TYR 103 CO -0.16 0.36 -0.41 -0.07 -0.00 0.00 0.00 178.16 177.88 111m h LEU 104 N 0.00 0.00 -0.32 3.88 3.38 -0.85 -2.03 115.31 119.37 111m h LEU 104 Ca -0.00 0.00 -0.15 0.00 0.09 0.00 0.00 57.88 57.81 111m h LEU 104 Cb 0.65 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.40 111m h LEU 104 CO 0.05 0.41 -0.40 -0.33 0.09 0.00 0.00 178.44 178.26 111m h GLU 105 N 0.00 0.83 -0.50 1.13 5.08 -1.08 -2.10 114.58 117.93 111m h GLU 105 Ca -0.00 -0.47 0.02 0.00 -1.00 0.00 0.00 59.36 57.91 111m h GLU 105 Cb 0.73 0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.98 111m h GLU 105 CO 0.05 1.10 0.30 0.74 -1.00 0.00 0.00 179.01 180.21 111m h PHE 106 N 0.61 0.57 0.00 4.33 0.04 -1.21 -1.47 116.94 119.80 111m h PHE 106 Ca 0.04 0.02 -0.09 0.00 2.80 0.00 0.00 57.97 60.74 111m h PHE 106 Cb 0.99 -0.18 -0.01 0.00 2.20 0.00 0.00 35.95 38.94 111m h PHE 106 CO 0.07 0.33 -0.41 0.97 -0.60 0.00 0.00 178.31 178.67 111m h ILE 107 N 0.61 1.07 -0.50 -0.55 2.10 -1.37 -2.03 117.51 116.83 111m h ILE 107 Ca 0.20 -1.52 -0.04 0.00 1.08 0.00 0.00 64.86 64.58 111m h ILE 107 Cb 0.00 1.88 -0.02 0.00 -1.09 0.00 0.00 36.82 37.59 111m h ILE 107 CO -0.08 0.40 0.18 0.28 -1.08 0.00 0.00 178.15 177.85 111m h SER 108 N 0.00 0.72 -0.78 2.19 0.02 -0.65 -0.71 113.55 114.34 111m h SER 108 Ca -0.00 -0.19 -0.05 0.00 -0.84 0.00 0.00 61.79 60.70 111m h SER 108 Cb 0.84 -0.19 -0.03 0.00 0.14 0.00 0.00 62.40 63.16 111m h SER 108 CO 0.05 0.72 0.28 -0.08 -1.14 0.00 0.00 176.83 176.66 111m h GLU 109 N 0.68 1.19 -0.58 3.45 4.81 -1.09 -1.84 114.58 121.21 111m h GLU 109 Ca 0.17 -0.23 -0.08 0.00 -0.13 0.00 0.00 59.36 59.08 111m h GLU 109 Cb 0.24 -0.18 -0.02 0.00 0.63 0.00 0.00 28.75 29.42 111m h GLU 109 CO -0.01 0.98 0.05 0.00 -0.73 0.00 0.00 179.01 179.30 111m h ALA 110 N 1.15 0.77 -0.23 2.92 0.00 -0.98 -0.91 119.26 121.99 111m h ALA 110 Ca 0.26 -0.28 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 111m h ALA 110 Cb 0.26 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 111m h ALA 110 CO -0.02 0.56 0.08 0.82 0.00 0.00 0.00 179.25 180.70 111m h ILE 111 N 0.88 1.17 -0.82 0.00 2.04 -0.87 -1.49 117.51 118.42 111m h ILE 111 Ca 0.17 -0.53 -0.03 0.00 1.00 0.00 0.00 64.86 65.46 111m h ILE 111 Cb 0.48 1.11 -0.04 0.00 -0.74 0.00 0.00 36.82 37.63 111m h ILE 111 CO 0.02 0.17 0.38 0.40 0.00 0.00 0.00 178.15 179.13 111m h ILE 112 N 0.21 1.26 -0.06 -0.67 2.04 -1.24 -1.22 117.51 117.83 111m h ILE 112 Ca 0.07 -0.74 -0.00 0.00 1.00 0.00 0.00 64.86 65.19 111m h ILE 112 Cb 0.19 0.22 -0.00 0.00 -0.74 0.00 0.00 36.82 36.49 111m h ILE 112 CO -0.01 0.32 0.03 -0.74 0.00 0.00 0.00 178.15 177.75 111m h HIS 113 N 1.18 0.07 -0.44 1.37 2.76 -0.90 -0.66 115.15 118.53 111m h HIS 113 Ca 0.28 0.00 -0.03 0.00 -2.20 0.00 0.00 60.37 58.42 111m h HIS 113 Cb 0.14 -0.02 -0.02 0.00 1.55 0.00 0.00 27.41 29.06 111m h HIS 113 CO 0.02 0.07 0.16 0.28 -1.30 0.00 0.00 177.93 177.16 111m h VAL 114 N 0.05 1.21 -0.64 5.26 2.07 -1.03 -1.53 116.25 121.63 111m h VAL 114 Ca 0.02 -0.68 -0.05 0.00 0.82 0.00 0.00 66.70 66.80 111m h VAL 114 Cb 0.02 0.83 -0.03 0.00 -1.52 0.00 0.00 31.29 30.60 111m h VAL 114 CO -0.00 0.25 0.19 -0.07 0.02 0.00 0.00 177.57 177.95 111m h LEU 115 N 0.57 0.94 -0.90 2.57 3.38 -1.11 -0.56 115.31 120.20 111m h LEU 115 Ca 0.14 -0.21 0.01 0.00 0.09 0.00 0.00 57.88 57.91 111m h LEU 115 Cb 0.23 -0.25 -0.04 0.00 0.09 0.00 0.00 40.66 40.69 111m h LEU 115 CO -0.01 0.91 0.59 -0.74 0.09 0.00 0.00 178.44 179.28 111m h HIS 116 N 0.93 1.13 -0.01 1.13 2.76 -0.93 0.75 115.15 120.90 111m h HIS 116 Ca 0.21 0.03 -0.00 0.00 -2.20 0.00 0.00 60.37 58.40 111m h HIS 116 Cb 0.31 -0.38 -0.00 0.00 1.55 0.00 0.00 27.41 28.89 111m h HIS 116 CO 0.02 0.71 -0.01 0.77 -1.30 0.00 0.00 177.93 178.13 111m h SER 117 N 1.22 0.03 1.54 3.26 0.02 -0.71 -3.22 113.55 115.69 111m h SER 117 Ca 0.33 -0.46 -0.07 0.00 -0.84 0.00 0.00 61.79 60.75 111m h SER 117 Cb -0.14 -0.01 -0.01 0.00 0.14 0.00 0.00 62.40 62.38 111m h SER 117 CO -0.07 0.48 -0.47 0.03 -1.14 0.00 0.00 176.83 175.66 111m h ARG 118 N -0.42 0.00 -1.43 3.45 3.08 -1.06 -3.38 114.38 114.61 111m h ARG 118 Ca 0.00 0.00 -0.47 0.00 0.07 0.00 0.00 59.98 59.58 111m h ARG 118 Cb 0.47 0.00 -0.41 0.00 0.08 0.00 0.00 29.97 30.11 111m h ARG 118 CO 0.00 0.29 -1.00 0.72 -1.07 0.00 0.00 179.97 178.91 111m n HIS 119 N -3.11 2.02 -0.35 3.04 8.25 0.25 -4.94 115.22 120.38 111m n HIS 119 Ca 0.01 -3.15 0.10 0.00 -0.26 0.00 0.00 57.72 54.42 111m n HIS 119 Cb 0.67 -0.30 0.28 0.00 1.12 0.00 0.00 29.99 31.76 111m n HIS 119 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 111m h PRO 120 N 2.87 0.81 0.00 -0.41 0.13 -1.71 -0.27 132.00 133.42 111m h PRO 120 Ca 0.08 -0.05 -0.01 0.00 -0.87 0.00 0.00 66.00 65.14 111m h PRO 120 Cb 1.00 -0.18 -0.00 0.00 0.13 0.00 0.00 31.00 31.95 111m h PRO 120 CO 0.64 0.54 -0.07 0.78 -0.23 0.00 0.00 178.00 179.67 111m h GLY 121 N 0.84 0.00 -0.95 1.56 0.00 -1.91 -2.79 103.07 99.82 111m h GLY 121 Ca 0.54 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.87 111m h GLY 121 CO -0.34 0.00 0.00 0.70 0.00 0.00 0.00 176.54 176.90 111m n ASN 122 N -3.19 2.86 -2.88 0.19 5.03 -0.47 -4.68 115.26 112.12 111m n ASN 122 Ca 0.00 -2.29 -0.15 0.00 0.87 0.00 0.00 54.58 53.01 111m n ASN 122 Cb 0.34 -0.26 -0.00 0.00 -1.02 0.00 0.00 39.78 38.84 111m n ASN 122 CO 0.00 0.00 0.00 0.33 -1.83 0.00 0.00 177.26 175.76 111m n PHE 123 N -0.08 1.09 -1.13 3.10 7.35 -0.24 -4.65 117.46 122.90 111m n PHE 123 Ca 0.11 -3.31 -0.19 0.00 -0.76 0.00 0.00 57.45 53.31 111m n PHE 123 Cb 0.50 -0.38 0.15 0.00 0.35 0.00 0.00 39.48 40.09 111m n PHE 123 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 111m n GLY 124 N 0.04 -2.16 0.24 7.13 0.00 -1.25 -4.62 105.19 104.57 111m n GLY 124 Ca 0.19 -1.56 -0.01 0.00 0.00 0.00 0.00 46.02 44.64 111m n GLY 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 111m h ALA 125 N -2.24 0.80 -0.36 4.61 0.00 -1.99 -0.00 119.26 120.08 111m h ALA 125 Ca -0.26 0.06 -0.03 0.00 0.00 0.00 0.00 54.91 54.68 111m h ALA 125 Cb 0.77 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.55 111m h ALA 125 CO 0.18 -0.14 0.12 -0.44 0.00 0.00 0.00 179.25 178.97 111m h ASP 126 N 0.47 0.53 -0.23 0.00 3.32 -1.99 -0.62 116.42 117.90 111m h ASP 126 Ca 0.30 -0.20 -0.06 0.00 0.02 0.00 0.00 57.03 57.09 111m h ASP 126 Cb 0.32 -0.14 -0.02 0.00 0.22 0.00 0.00 39.33 39.72 111m h ASP 126 CO -0.27 0.58 -0.04 0.00 -1.72 0.00 0.00 179.24 177.80 111m h ALA 127 N 0.96 1.28 -0.25 3.45 0.00 -1.80 -1.41 119.26 121.50 111m h ALA 127 Ca 0.12 -0.23 -0.14 0.00 0.00 0.00 0.00 54.91 54.65 111m h ALA 127 Cb 0.24 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 111m h ALA 127 CO -0.00 0.48 -0.43 0.37 0.00 0.00 0.00 179.25 179.67 111m h GLN 128 N 0.53 0.60 -0.62 0.00 4.15 -0.72 -1.59 115.11 117.46 111m h GLN 128 Ca 0.11 -0.32 -0.09 0.00 0.77 0.00 0.00 58.65 59.12 111m h GLN 128 Cb 0.40 0.01 -0.02 0.00 0.21 0.00 0.00 27.48 28.08 111m h GLN 128 CO 0.02 0.92 0.04 0.78 -1.93 0.00 0.00 178.83 178.66 111m h GLY 129 N 1.03 1.15 0.93 2.39 0.00 -0.64 -0.53 103.07 107.40 111m h GLY 129 Ca 0.04 -0.81 -0.01 0.00 0.00 0.00 0.00 47.33 46.54 111m h GLY 129 CO 0.09 0.75 0.13 0.00 0.00 0.00 0.00 176.54 177.51 111m h ALA 130 N 1.01 0.39 -0.46 3.60 0.00 -1.08 -1.10 119.26 121.62 111m h ALA 130 Ca 0.18 -0.11 -0.02 0.00 0.00 0.00 0.00 54.91 54.96 111m h ALA 130 Cb 0.51 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 111m h ALA 130 CO 0.02 -0.02 0.22 1.98 0.00 0.00 0.00 179.25 181.45 111m h MET 131 N 0.35 0.66 -0.86 0.00 -1.53 -1.14 -0.61 114.93 111.81 111m h MET 131 Ca 0.10 -0.10 -0.00 0.00 -3.44 0.00 0.00 59.70 56.26 111m h MET 131 Cb 0.15 -0.12 -0.04 0.00 -0.55 0.00 0.00 31.60 31.04 111m h MET 131 CO -0.01 0.56 0.52 -0.97 0.14 0.00 0.00 176.91 177.15 111m h ASN 132 N 0.60 1.03 -0.61 1.39 -1.24 -0.97 -0.50 115.58 115.28 111m h ASN 132 Ca 0.16 -0.07 -0.04 0.00 0.71 0.00 0.00 56.30 57.06 111m h ASN 132 Cb 0.12 -0.26 -0.03 0.00 0.73 0.00 0.00 38.32 38.88 111m h ASN 132 CO -0.02 0.80 0.24 0.50 -1.29 0.00 0.00 177.43 177.65 111m h LYS 133 N 1.18 0.92 -0.70 6.67 3.64 -0.79 0.89 116.57 128.38 111m h LYS 133 Ca 0.31 -0.17 -0.07 0.00 -1.27 0.00 0.00 60.65 59.45 111m h LYS 133 Cb -0.05 -0.15 -0.03 0.00 -0.41 0.00 0.00 32.23 31.60 111m h LYS 133 CO -0.06 0.79 0.17 0.00 -2.27 0.00 0.00 179.45 178.08 111m h ALA 134 N 1.09 0.92 -0.27 5.00 0.00 -0.50 -0.64 119.26 124.86 111m h ALA 134 Ca 0.20 -0.25 -0.15 0.00 0.00 0.00 0.00 54.91 54.71 111m h ALA 134 Cb 0.22 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 111m h ALA 134 CO -0.02 0.64 -0.46 -0.07 0.00 0.00 0.00 179.25 179.35 111m h LEU 135 N 1.05 0.77 -0.69 0.00 3.38 -0.88 -1.27 115.31 117.67 111m h LEU 135 Ca 0.22 -0.37 -0.07 0.00 0.09 0.00 0.00 57.88 57.75 111m h LEU 135 Cb 0.38 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 40.88 111m h LEU 135 CO 0.00 1.11 0.16 -0.33 0.09 0.00 0.00 178.44 179.47 111m h GLU 136 N 0.57 1.11 -0.26 1.13 5.08 -0.61 0.66 114.58 122.26 111m h GLU 136 Ca 0.03 -0.27 0.00 0.00 -1.00 0.00 0.00 59.36 58.12 111m h GLU 136 Cb 1.01 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 30.10 111m h GLU 136 CO 0.10 0.99 0.17 1.25 -1.00 0.00 0.00 179.01 180.52 111m h LEU 137 N 1.04 0.30 -0.44 1.33 5.85 -0.93 0.15 115.31 122.61 111m h LEU 137 Ca 0.21 -0.01 0.06 0.00 0.84 0.00 0.00 57.88 58.98 111m h LEU 137 Cb 0.39 -0.08 -0.05 0.00 0.37 0.00 0.00 40.66 41.29 111m h LEU 137 CO 0.00 0.22 0.16 0.15 -0.34 0.00 0.00 178.44 178.64 111m h PHE 138 N 0.35 0.28 -0.53 1.25 3.57 -0.86 -1.64 116.94 119.36 111m h PHE 138 Ca 0.10 0.02 -0.10 0.00 3.53 0.00 0.00 57.97 61.51 111m h PHE 138 Cb -0.04 -0.06 -0.02 0.00 2.79 0.00 0.00 35.95 38.63 111m h PHE 138 CO -0.06 0.10 -0.08 0.00 -2.23 0.00 0.00 178.31 176.05 111m h ARG 139 N 0.33 0.97 -0.48 1.11 3.08 -0.52 -1.07 114.38 117.80 111m h ARG 139 Ca 0.21 -0.33 -0.04 0.00 0.07 0.00 0.00 59.98 59.88 111m h ARG 139 Cb 0.20 -0.08 -0.02 0.00 0.08 0.00 0.00 29.97 30.15 111m h ARG 139 CO -0.21 1.00 0.13 -0.22 -1.07 0.00 0.00 179.97 179.60 111m h LYS 140 N 0.88 0.76 -0.36 0.04 3.64 -0.73 0.48 116.57 121.27 111m h LYS 140 Ca 0.15 -0.17 -0.14 0.00 -1.27 0.00 0.00 60.65 59.21 111m h LYS 140 Cb 0.62 -0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 32.32 111m h LYS 140 CO 0.04 0.73 -0.33 -0.44 -2.27 0.00 0.00 179.45 177.18 111m h ASP 141 N 0.64 0.84 -0.50 4.20 3.32 -1.17 -1.70 116.42 122.05 111m h ASP 141 Ca 0.15 -0.35 -0.09 0.00 0.02 0.00 0.00 57.03 56.76 111m h ASP 141 Cb 0.30 -0.23 -0.02 0.00 0.22 0.00 0.00 39.33 39.60 111m h ASP 141 CO -0.00 1.09 -0.04 0.40 -1.72 0.00 0.00 179.24 178.97 111m h ILE 142 N 0.67 1.27 -0.75 0.35 1.08 -1.09 -2.16 117.51 116.87 111m h ILE 142 Ca 0.07 -1.15 -0.01 0.00 -0.39 0.00 0.00 64.86 63.39 111m h ILE 142 Cb 0.88 1.01 -0.04 0.00 -3.07 0.00 0.00 36.82 35.60 111m h ILE 142 CO 0.08 0.40 0.44 0.00 -0.69 0.00 0.00 178.15 178.38 111m h ALA 143 N 0.92 0.95 -0.73 1.87 0.00 -0.73 -0.17 119.26 121.38 111m h ALA 143 Ca 0.14 -0.09 -0.04 0.00 0.00 0.00 0.00 54.91 54.91 111m h ALA 143 Cb 0.58 -0.30 -0.03 0.00 0.00 0.00 0.00 17.79 18.03 111m h ALA 143 CO 0.03 0.43 0.29 0.00 0.00 0.00 0.00 179.25 180.00 111m h ALA 144 N 1.23 0.94 -0.55 0.00 0.00 -1.18 -2.36 119.26 117.35 111m h ALA 144 Ca 0.27 -0.19 -0.11 0.00 0.00 0.00 0.00 54.91 54.89 111m h ALA 144 Cb -0.03 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.46 111m h ALA 144 CO -0.05 0.57 -0.07 0.87 0.00 0.00 0.00 179.25 180.57 111m h LYS 145 N 1.04 1.01 -0.54 0.00 6.56 -0.92 -2.37 116.57 121.36 111m h LYS 145 Ca 0.24 -0.35 0.07 0.00 -1.06 0.00 0.00 60.65 59.55 111m h LYS 145 Cb 0.21 -0.08 -0.06 0.00 -0.57 0.00 0.00 32.23 31.73 111m h LYS 145 CO -0.02 1.03 0.21 1.88 -2.06 0.00 0.00 179.45 180.49 111m h TYR 146 N 0.91 0.37 -0.50 -1.35 -1.99 -0.71 0.30 116.97 114.00 111m h TYR 146 Ca 0.15 0.03 -0.02 0.00 2.00 0.00 0.00 58.73 60.88 111m h TYR 146 Cb 0.62 -0.09 -0.02 0.00 2.00 0.00 0.00 36.73 39.24 111m h TYR 146 CO 0.04 0.13 0.23 -0.22 -0.00 0.00 0.00 178.16 178.34 111m h LYS 147 N 0.40 0.73 -0.54 4.88 3.64 -1.14 0.12 116.57 124.67 111m h LYS 147 Ca 0.26 -0.11 -0.02 0.00 -1.27 0.00 0.00 60.65 59.50 111m h LYS 147 Cb 0.27 -0.13 -0.03 0.00 -0.41 0.00 0.00 32.23 31.93 111m h LYS 147 CO -0.25 0.62 0.26 0.93 -2.27 0.00 0.00 179.45 178.74 111m h GLU 148 N 0.67 0.75 0.00 1.90 5.08 -0.88 -1.56 114.58 120.54 111m h GLU 148 Ca 0.17 -0.09 0.00 0.00 -1.00 0.00 0.00 59.36 58.44 111m h GLU 148 Cb 0.14 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 29.24 111m h GLU 148 CO -0.02 0.59 0.00 1.28 -1.00 0.00 0.00 179.01 179.86 111m n LEU 149 N -4.37 0.00 0.00 1.33 4.77 0.03 -4.90 117.00 113.87 111m n LEU 149 Ca 0.05 0.36 0.00 0.00 -0.03 0.00 0.00 56.01 56.39 111m n LEU 149 Cb 0.13 -0.36 0.00 0.00 -2.33 0.00 0.00 43.42 40.86 111m n LEU 149 CO 0.37 -0.03 0.00 0.61 -1.33 0.00 0.00 177.39 177.01 111m n GLY 150 N 1.11 0.82 0.35 -0.72 0.00 -0.59 -5.00 105.19 101.17 111m n GLY 150 Ca 0.11 -0.62 0.00 0.00 0.00 0.00 0.00 46.02 45.50 111m n GLY 150 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 111m n TYR 151 N -2.81 0.00 -3.18 1.61 9.36 -0.05 -5.01 117.16 117.08 111m n TYR 151 Ca 0.00 0.00 -0.12 0.00 3.32 0.00 0.00 57.90 61.10 111m n TYR 151 Cb 0.20 0.01 0.01 0.00 -0.63 0.00 0.00 39.34 38.92 111m n TYR 151 CO 0.00 0.00 0.00 0.94 0.22 0.00 0.00 176.86 178.02 111m n GLN 152 N -1.51 -1.79 0.00 2.98 0.00 -1.10 -4.82 117.38 111.14 111m n GLN 152 Ca 0.00 1.57 0.13 0.00 -0.00 0.00 0.00 57.00 58.70 111m n GLN 152 Cb 0.00 -4.62 0.75 0.00 0.00 0.00 0.00 30.24 26.37 111m n GLN 152 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47