#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1thb n HIS 2 N 0.00 1.82 -3.93 6.34 -0.00 -1.26 -4.63 115.22 113.56 1thb n HIS 2 Ca 0.00 -2.23 -0.35 0.00 -0.00 0.00 0.00 57.72 55.14 1thb n HIS 2 Cb 0.00 -1.90 -0.09 0.00 -0.00 0.00 0.00 29.99 28.00 1thb n HIS 2 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1thb s LEU 3 N 0.45 3.96 0.56 2.39 1.43 -1.26 -5.07 118.68 121.14 1thb s LEU 3 Ca 0.49 0.16 -0.18 0.00 -1.03 0.00 0.00 54.13 53.56 1thb s LEU 3 Cb 0.13 -2.00 -0.05 0.00 0.03 0.00 0.00 46.19 44.30 1thb s LEU 3 CO -0.02 0.20 1.11 -0.89 0.23 0.00 0.00 176.35 176.98 1thb s THR 4 N 0.20 3.33 0.21 5.49 2.01 -1.26 -4.84 115.64 120.79 1thb s THR 4 Ca 0.06 0.77 -0.04 0.00 0.31 0.00 0.00 61.69 62.79 1thb s THR 4 Cb -0.12 -3.28 0.02 0.00 0.01 0.00 0.00 72.50 69.13 1thb s THR 4 CO -0.00 -0.24 1.61 -0.65 -0.69 0.00 0.00 174.62 174.65 1thb h PRO 5 N 0.95 0.71 0.00 4.92 0.11 -1.97 1.05 132.00 137.77 1thb h PRO 5 Ca -0.49 -0.31 0.00 0.00 0.11 0.00 0.00 66.00 65.31 1thb h PRO 5 Cb 1.25 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.34 1thb h PRO 5 CO 0.57 0.91 0.00 1.05 -0.21 0.00 0.00 178.00 180.32 1thb h GLU 6 N 0.61 0.00 0.00 1.05 9.09 -1.97 0.77 114.58 124.12 1thb h GLU 6 Ca 0.07 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.48 1thb h GLU 6 Cb 0.80 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.90 1thb h GLU 6 CO 0.07 0.00 -0.22 0.93 0.05 0.00 0.00 179.01 179.84 1thb h GLU 7 N 0.00 0.00 -0.78 1.06 5.08 -1.72 -3.16 114.58 115.06 1thb h GLU 7 Ca 0.00 0.00 0.13 0.00 -1.00 0.00 0.00 59.36 58.49 1thb h GLU 7 Cb 0.51 0.00 -0.09 0.00 0.50 0.00 0.00 28.75 29.67 1thb h GLU 7 CO 0.00 0.00 0.36 0.87 -1.00 0.00 0.00 179.01 179.24 1thb h LYS 8 N -0.99 0.54 -0.13 2.33 1.79 0.13 -0.59 116.57 119.64 1thb h LYS 8 Ca 0.00 -0.03 -0.06 0.00 -2.18 0.00 0.00 60.65 58.38 1thb h LYS 8 Cb 0.22 -0.12 -0.01 0.00 -1.58 0.00 0.00 32.23 30.74 1thb h LYS 8 CO 0.00 0.36 -0.18 0.66 -1.08 0.00 0.00 179.45 179.20 1thb h SER 9 N 0.55 0.21 0.61 0.86 4.64 0.38 -2.90 113.55 117.90 1thb h SER 9 Ca 0.41 -0.05 -0.18 0.00 -0.47 0.00 0.00 61.79 61.51 1thb h SER 9 Cb 0.56 -0.05 -0.02 0.00 -0.31 0.00 0.00 62.40 62.58 1thb h SER 9 CO -0.35 0.41 -0.79 0.00 -0.87 0.00 0.00 176.83 175.22 1thb h ALA 10 N 1.62 0.65 0.15 5.18 0.00 -1.09 -2.36 119.26 123.40 1thb h ALA 10 Ca 0.04 -0.68 -0.01 0.00 0.00 0.00 0.00 54.91 54.26 1thb h ALA 10 Cb 0.45 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.15 1thb h ALA 10 CO 0.03 0.90 -0.07 0.28 0.00 0.00 0.00 179.25 180.38 1thb h VAL 11 N 0.08 0.81 0.02 0.00 2.07 -1.29 -3.23 116.25 114.71 1thb h VAL 11 Ca -0.03 -1.17 0.03 0.00 0.82 0.00 0.00 66.70 66.36 1thb h VAL 11 Cb 1.39 1.38 -0.05 0.00 -1.52 0.00 0.00 31.29 32.50 1thb h VAL 11 CO 0.12 0.22 -0.29 0.74 0.02 0.00 0.00 177.57 178.38 1thb h THR 12 N -0.89 0.36 -0.72 2.57 2.02 -1.60 0.13 112.91 114.78 1thb h THR 12 Ca -0.02 0.00 0.01 0.00 0.77 0.00 0.00 66.41 67.16 1thb h THR 12 Cb 0.52 0.36 -0.04 0.00 -1.74 0.00 0.00 68.15 67.25 1thb h THR 12 CO 0.03 0.00 0.47 0.00 0.37 0.00 0.00 175.52 176.40 1thb h ALA 13 N 0.32 1.47 0.09 6.16 0.00 -1.56 -1.69 119.26 124.06 1thb h ALA 13 Ca 0.06 -0.06 -0.27 0.00 0.00 0.00 0.00 54.91 54.64 1thb h ALA 13 Cb 0.52 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 1thb h ALA 13 CO -0.23 0.48 -1.32 1.25 0.00 0.00 0.00 179.25 179.43 1thb h LEU 14 N 0.98 0.31 -1.19 0.00 5.85 -1.53 -3.29 115.31 116.44 1thb h LEU 14 Ca 0.26 -0.37 0.03 0.00 0.84 0.00 0.00 57.88 58.64 1thb h LEU 14 Cb -0.10 -0.10 -0.05 0.00 0.37 0.00 0.00 40.66 40.78 1thb h LEU 14 CO -0.06 1.30 0.56 -0.25 -0.34 0.00 0.00 178.44 179.65 1thb h TRP 15 N 0.05 1.03 -0.26 1.25 2.91 -0.15 -1.72 115.95 119.06 1thb h TRP 15 Ca -0.16 0.02 0.07 0.00 1.13 0.00 0.00 58.89 59.96 1thb h TRP 15 Cb 1.95 -0.35 -0.01 0.00 -0.51 0.00 0.00 29.16 30.25 1thb h TRP 15 CO 0.05 0.62 0.21 0.78 -1.03 0.00 0.00 178.44 179.07 1thb h GLY 16 N 1.08 0.00 0.62 2.65 0.00 -1.40 -0.53 103.07 105.50 1thb h GLY 16 Ca 0.33 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.66 1thb h GLY 16 CO -0.09 0.00 -0.10 0.28 0.00 0.00 0.00 176.54 176.63 1thb n LYS 17 N -4.18 0.89 -2.83 4.80 5.02 -0.65 -4.95 118.16 116.26 1thb n LYS 17 Ca 0.03 -0.35 -0.41 0.00 -2.02 0.00 0.00 58.31 55.56 1thb n LYS 17 Cb 0.36 -1.49 -0.04 0.00 -0.02 0.00 0.00 35.03 33.84 1thb n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1thb s VAL 18 N -2.35 4.70 -0.72 -0.18 1.01 -0.21 -5.00 120.40 117.66 1thb s VAL 18 Ca 0.32 1.88 -0.22 0.00 0.00 0.00 0.00 61.98 63.96 1thb s VAL 18 Cb 0.20 -4.24 0.08 0.00 0.00 0.00 0.00 36.38 32.42 1thb s VAL 18 CO 0.45 0.29 1.01 0.21 0.00 0.00 0.00 175.10 177.06 1thb s ASN 19 N 0.29 6.26 0.25 3.32 3.84 -1.26 -4.91 114.94 122.73 1thb s ASN 19 Ca 0.45 -1.17 -0.04 0.00 0.21 0.00 0.00 52.86 52.31 1thb s ASN 19 Cb -0.21 -2.42 0.36 0.00 -0.55 0.00 0.00 41.25 38.42 1thb s ASN 19 CO 0.26 -1.39 1.86 0.58 -2.79 0.00 0.00 177.10 175.62 1thb h VAL 20 N 5.98 1.06 -0.24 -5.21 2.07 -1.94 0.44 116.25 118.41 1thb h VAL 20 Ca -0.20 -0.36 0.06 0.00 0.82 0.00 0.00 66.70 67.02 1thb h VAL 20 Cb 1.06 -0.08 -0.07 0.00 -1.52 0.00 0.00 31.29 30.68 1thb h VAL 20 CO 1.18 0.19 -0.28 0.44 0.02 0.00 0.00 177.57 179.12 1thb h ASP 21 N 1.05 -0.90 -0.01 0.57 5.19 -1.92 0.52 116.42 120.92 1thb h ASP 21 Ca 0.40 0.15 -0.02 0.00 -0.62 0.00 0.00 57.03 56.94 1thb h ASP 21 Cb 0.17 0.41 0.00 0.00 0.18 0.00 0.00 39.33 40.09 1thb h ASP 21 CO -0.17 -0.31 -0.07 -0.33 -3.12 0.00 0.00 179.24 175.23 1thb h GLU 22 N -0.30 0.07 -0.45 3.56 5.08 -1.90 -2.29 114.58 118.35 1thb h GLU 22 Ca 0.13 -0.06 -0.06 0.00 -1.00 0.00 0.00 59.36 58.37 1thb h GLU 22 Cb 0.50 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.75 1thb h GLU 22 CO -0.40 0.74 0.03 0.28 -1.00 0.00 0.00 179.01 178.66 1thb h VAL 23 N -0.59 1.26 -1.00 3.13 2.07 -0.69 -1.28 116.25 119.14 1thb h VAL 23 Ca -0.01 -0.98 0.02 0.00 0.82 0.00 0.00 66.70 66.56 1thb h VAL 23 Cb 0.76 1.01 -0.05 0.00 -1.52 0.00 0.00 31.29 31.48 1thb h VAL 23 CO 0.01 0.34 0.66 1.23 0.02 0.00 0.00 177.57 179.84 1thb h GLY 24 N 0.63 1.44 1.65 2.17 0.00 -0.07 -0.53 103.07 108.35 1thb h GLY 24 Ca 0.13 -0.51 -0.22 0.00 0.00 0.00 0.00 47.33 46.73 1thb h GLY 24 CO 0.02 0.48 -0.92 -1.33 0.00 0.00 0.00 176.54 174.78 1thb h GLY 25 N 1.32 0.35 0.85 4.60 0.00 -1.11 -2.58 103.07 106.50 1thb h GLY 25 Ca 0.38 -0.63 -0.02 0.00 0.00 0.00 0.00 47.33 47.07 1thb h GLY 25 CO -0.10 0.55 0.05 -2.09 0.00 0.00 0.00 176.54 174.95 1thb h GLU 26 N 0.17 0.29 0.45 4.80 4.57 -1.05 -0.90 114.58 122.91 1thb h GLU 26 Ca -0.07 -0.07 -0.01 0.00 -1.18 0.00 0.00 59.36 58.04 1thb h GLU 26 Cb 1.56 -0.04 -0.02 0.00 -0.16 0.00 0.00 28.75 30.09 1thb h GLU 26 CO 0.15 0.41 -0.38 0.00 -1.18 0.00 0.00 179.01 178.01 1thb h ALA 27 N 0.86 -0.87 -0.74 2.92 0.00 -1.13 -0.64 119.26 119.67 1thb h ALA 27 Ca 0.06 -0.15 -0.06 0.00 0.00 0.00 0.00 54.91 54.76 1thb h ALA 27 Cb 0.25 0.52 -0.03 0.00 0.00 0.00 0.00 17.79 18.52 1thb h ALA 27 CO -0.00 -1.02 0.23 1.25 0.00 0.00 0.00 179.25 179.71 1thb h LEU 28 N -0.83 1.07 -0.02 0.00 5.85 -1.51 -1.45 115.31 118.41 1thb h LEU 28 Ca -0.04 -0.20 -0.00 0.00 0.84 0.00 0.00 57.88 58.48 1thb h LEU 28 Cb 0.72 -0.28 -0.00 0.00 0.37 0.00 0.00 40.66 41.47 1thb h LEU 28 CO -0.02 0.99 0.01 1.23 -0.34 0.00 0.00 178.44 180.31 1thb h GLY 29 N 1.11 0.04 1.29 3.75 0.00 -0.99 -2.07 103.07 106.21 1thb h GLY 29 Ca 0.24 -0.02 -0.03 0.00 0.00 0.00 0.00 47.33 47.52 1thb h GLY 29 CO -0.01 0.02 0.27 3.21 0.00 0.00 0.00 176.54 180.03 1thb h ARG 30 N -0.10 0.91 -0.22 4.80 3.08 -1.00 -1.14 114.38 120.71 1thb h ARG 30 Ca 0.01 -0.14 -0.00 0.00 0.07 0.00 0.00 59.98 59.92 1thb h ARG 30 Cb 0.14 -0.16 -0.01 0.00 0.08 0.00 0.00 29.97 30.02 1thb h ARG 30 CO -0.00 0.73 0.13 1.25 -1.07 0.00 0.00 179.97 181.01 1thb h LEU 31 N 0.90 0.28 -1.37 3.04 5.85 -1.05 0.42 115.31 123.38 1thb h LEU 31 Ca 0.22 -0.08 -0.06 0.00 0.84 0.00 0.00 57.88 58.79 1thb h LEU 31 Cb 0.15 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.10 1thb h LEU 31 CO -0.02 0.28 -0.31 -0.07 -0.34 0.00 0.00 178.44 177.98 1thb h LEU 32 N 0.26 0.00 0.00 2.25 4.07 -0.63 -1.00 115.31 120.26 1thb h LEU 32 Ca 0.08 0.00 -0.03 0.00 0.08 0.00 0.00 57.88 58.01 1thb h LEU 32 Cb 0.06 0.00 -0.00 0.00 1.08 0.00 0.00 40.66 41.79 1thb h LEU 32 CO -0.01 0.31 -0.25 0.58 -1.08 0.00 0.00 178.44 177.98 1thb h VAL 33 N 0.00 0.49 -0.19 1.22 2.07 -0.86 -3.29 116.25 115.69 1thb h VAL 33 Ca -0.00 -1.42 -0.15 0.00 0.82 0.00 0.00 66.70 65.94 1thb h VAL 33 Cb 0.61 0.98 -0.01 0.00 -1.52 0.00 0.00 31.29 31.35 1thb h VAL 33 CO 0.04 0.17 -0.52 0.58 0.02 0.00 0.00 177.57 177.86 1thb h VAL 34 N -1.00 1.32 -2.62 2.57 2.07 -0.16 -3.34 116.25 115.10 1thb h VAL 34 Ca -0.04 -1.75 -0.60 0.00 0.82 0.00 0.00 66.70 65.13 1thb h VAL 34 Cb 0.47 1.74 -0.41 0.00 -1.52 0.00 0.00 31.29 31.57 1thb h VAL 34 CO -0.02 0.54 -0.72 -1.22 0.02 0.00 0.00 177.57 176.17 1thb n TYR 35 N -3.97 2.06 -0.02 1.57 4.01 -0.38 -4.98 117.16 115.45 1thb n TYR 35 Ca -0.03 -3.98 0.23 0.00 -0.16 0.00 0.00 57.90 53.96 1thb n TYR 35 Cb 0.58 -0.39 0.72 0.00 -0.31 0.00 0.00 39.34 39.94 1thb n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1thb h PRO 36 N 5.02 0.00 0.00 -0.72 0.13 -1.69 0.14 132.00 134.89 1thb h PRO 36 Ca 0.18 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 65.31 1thb h PRO 36 Cb 0.78 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.91 1thb h PRO 36 CO 0.64 0.00 -0.00 0.11 -0.23 0.00 0.00 178.00 178.52 1thb h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.91 -1.21 115.95 114.47 1thb h TRP 37 Ca 0.28 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.26 1thb h TRP 37 Cb 1.23 0.00 0.00 0.00 0.08 0.00 0.00 29.16 30.47 1thb h TRP 37 CO 0.00 0.00 0.00 0.25 0.09 0.00 0.00 178.44 178.78 1thb n THR 38 N -3.10 1.01 0.30 0.12 -2.24 0.49 -2.02 114.28 108.84 1thb n THR 38 Ca -0.02 0.34 0.20 0.00 -2.27 0.00 0.00 64.05 62.30 1thb n THR 38 Cb 0.16 -1.24 1.00 0.00 -2.10 0.00 0.00 70.33 68.15 1thb n THR 38 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 1thb h GLN 39 N 0.00 0.00 -0.45 -0.78 4.20 -1.41 -3.14 115.11 113.53 1thb h GLN 39 Ca 0.00 0.00 0.13 0.00 0.06 0.00 0.00 58.65 58.84 1thb h GLN 39 Cb 0.25 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.01 1thb h GLN 39 CO 0.00 0.00 0.51 0.07 -0.67 0.00 0.00 178.83 178.74 1thb h ARG 40 N 0.00 0.00 0.00 1.46 0.11 -1.61 0.09 114.38 114.43 1thb h ARG 40 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 1thb h ARG 40 Cb 0.10 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.18 1thb h ARG 40 CO 0.00 0.00 -0.68 1.19 0.10 0.00 0.00 179.97 180.58 1thb n PHE 41 N -3.64 0.13 -2.11 4.08 3.01 -1.19 -4.46 117.46 113.27 1thb n PHE 41 Ca 0.08 0.04 -0.24 0.00 1.01 0.00 0.00 57.45 58.34 1thb n PHE 41 Cb 0.69 -0.31 0.02 0.00 -0.01 0.00 0.00 39.48 39.86 1thb n PHE 41 CO 0.00 0.00 0.00 1.19 1.01 0.00 0.00 176.76 178.96 1thb n PHE 42 N -1.67 2.80 -0.09 1.38 3.01 0.02 -4.84 117.46 118.06 1thb n PHE 42 Ca 0.04 -2.35 -0.07 0.00 1.01 0.00 0.00 57.45 56.09 1thb n PHE 42 Cb 0.37 -0.30 0.11 0.00 -0.01 0.00 0.00 39.48 39.65 1thb n PHE 42 CO 0.00 0.00 0.00 0.93 1.01 0.00 0.00 176.76 178.70 1thb h GLU 43 N 2.25 0.78 0.00 -1.08 4.39 -1.78 -2.88 114.58 116.26 1thb h GLU 43 Ca 0.34 -0.28 0.00 0.00 0.34 0.00 0.00 59.36 59.76 1thb h GLU 43 Cb 1.44 -0.05 0.00 0.00 -0.10 0.00 0.00 28.75 30.04 1thb h GLU 43 CO 0.76 0.89 0.00 0.66 -1.16 0.00 0.00 179.01 180.15 1thb h SER 44 N 0.70 0.00 0.96 1.42 4.64 -1.94 -2.81 113.55 116.52 1thb h SER 44 Ca 0.11 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.43 1thb h SER 44 Cb 0.64 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.73 1thb h SER 44 CO 0.04 0.00 0.00 -0.26 -0.87 0.00 0.00 176.83 175.74 1thb h PHE 45 N 0.00 0.00 0.00 4.77 0.05 -1.90 -3.48 116.94 116.37 1thb h PHE 45 Ca 0.00 0.00 0.00 0.00 3.82 0.00 0.00 57.97 61.79 1thb h PHE 45 Cb 0.07 0.00 0.00 0.00 2.00 0.00 0.00 35.95 38.02 1thb h PHE 45 CO 0.00 0.00 0.00 0.41 -0.18 0.00 0.00 178.31 178.54 1thb n GLY 46 N 0.10 0.70 3.66 -1.45 0.00 -1.06 -4.74 105.19 102.41 1thb n GLY 46 Ca 0.01 -1.46 -0.43 0.00 0.00 0.00 0.00 46.02 44.15 1thb n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1thb s ASP 47 N -4.00 7.12 0.00 1.61 3.68 -1.26 -4.86 116.67 118.95 1thb s ASP 47 Ca 0.00 1.43 0.00 0.00 2.13 0.00 0.00 52.55 56.11 1thb s ASP 47 Cb 0.00 -2.54 0.00 0.00 -1.45 0.00 0.00 42.92 38.93 1thb s ASP 47 CO 0.00 -0.64 0.39 0.18 0.13 0.00 0.00 175.17 175.24 1thb n LEU 48 N 6.10 0.66 -0.31 -1.34 4.77 -1.26 -4.22 117.00 121.40 1thb n LEU 48 Ca 0.12 -0.66 0.27 0.00 -0.03 0.00 0.00 56.01 55.71 1thb n LEU 48 Cb 0.46 0.00 0.60 0.00 -2.33 0.00 0.00 43.42 42.16 1thb n LEU 48 CO 0.52 0.16 1.25 0.77 -1.33 0.00 0.00 177.39 178.77 1thb h SER 49 N 0.00 0.27 -3.23 -1.43 4.64 -1.91 -3.41 113.55 108.48 1thb h SER 49 Ca 0.00 0.05 -0.45 0.00 -0.47 0.00 0.00 61.79 60.92 1thb h SER 49 Cb 0.37 0.01 -0.14 0.00 -0.31 0.00 0.00 62.40 62.33 1thb h SER 49 CO 0.00 0.05 -0.74 0.42 -0.87 0.00 0.00 176.83 175.69 1thb s THR 50 N -5.27 1.74 0.28 2.95 -4.23 -1.26 -5.00 115.64 104.83 1thb s THR 50 Ca -0.07 -2.20 0.01 0.00 -1.18 0.00 0.00 61.69 58.25 1thb s THR 50 Cb 0.24 -2.03 0.26 0.00 1.34 0.00 0.00 72.50 72.31 1thb s THR 50 CO 0.80 -0.59 1.77 -0.65 -0.54 0.00 0.00 174.62 175.41 1thb h PRO 51 N 2.59 0.65 -0.21 3.99 0.11 -1.98 0.27 132.00 137.43 1thb h PRO 51 Ca -0.38 -0.04 -0.04 0.00 0.11 0.00 0.00 66.00 65.65 1thb h PRO 51 Cb 1.22 -0.15 -0.01 0.00 0.11 0.00 0.00 31.00 32.18 1thb h PRO 51 CO 0.61 0.43 -0.03 -0.44 -0.21 0.00 0.00 178.00 178.37 1thb h ASP 52 N 0.67 0.39 -0.96 -2.05 3.32 -1.95 0.34 116.42 116.19 1thb h ASP 52 Ca 0.50 -0.35 0.13 0.00 0.02 0.00 0.00 57.03 57.33 1thb h ASP 52 Cb 0.73 -0.11 -0.08 0.00 0.22 0.00 0.00 39.33 40.10 1thb h ASP 52 CO -0.37 0.64 0.61 0.00 -1.72 0.00 0.00 179.24 178.40 1thb h ALA 53 N 0.76 1.64 -0.02 3.45 0.00 -1.50 0.16 119.26 123.75 1thb h ALA 53 Ca 0.06 0.02 -0.03 0.00 0.00 0.00 0.00 54.91 54.95 1thb h ALA 53 Cb 0.46 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.08 1thb h ALA 53 CO 0.02 0.12 -0.11 0.28 0.00 0.00 0.00 179.25 179.55 1thb h VAL 54 N 0.88 1.52 -0.48 0.00 2.07 0.01 -2.33 116.25 117.91 1thb h VAL 54 Ca 0.48 -1.69 -0.04 0.00 0.82 0.00 0.00 66.70 66.26 1thb h VAL 54 Cb 0.57 2.59 -0.02 0.00 -1.52 0.00 0.00 31.29 32.91 1thb h VAL 54 CO -0.24 0.45 0.13 0.24 0.02 0.00 0.00 177.57 178.17 1thb h MET 55 N -0.53 0.72 -0.18 1.57 2.07 -0.12 -2.74 114.93 115.71 1thb h MET 55 Ca -0.01 -0.13 -0.16 0.00 -2.07 0.00 0.00 59.70 57.33 1thb h MET 55 Cb 0.80 -0.12 -0.01 0.00 -1.87 0.00 0.00 31.60 30.41 1thb h MET 55 CO 0.02 0.65 -0.55 0.78 1.07 0.00 0.00 176.91 178.89 1thb h GLY 56 N 0.90 0.60 -6.25 8.32 0.00 -1.08 -3.46 103.07 102.10 1thb h GLY 56 Ca 0.16 -0.70 -0.64 0.00 0.00 0.00 0.00 47.33 46.15 1thb h GLY 56 CO -0.00 0.63 1.19 -2.01 0.00 0.00 0.00 176.54 176.35 1thb n ASN 57 N -3.96 3.00 0.06 0.19 2.85 -0.88 -4.83 115.26 111.69 1thb n ASN 57 Ca -0.03 0.77 0.03 0.00 -0.11 0.00 0.00 54.58 55.24 1thb n ASN 57 Cb 0.60 -1.34 0.40 0.00 1.24 0.00 0.00 39.78 40.69 1thb n ASN 57 CO 0.00 0.00 0.00 1.55 -2.11 0.00 0.00 177.26 176.70 1thb h PRO 58 N 10.35 0.40 0.00 1.20 0.13 -1.88 -1.06 132.00 141.15 1thb h PRO 58 Ca -0.42 -0.06 -0.06 0.00 -0.87 0.00 0.00 66.00 64.59 1thb h PRO 58 Cb 1.29 -0.07 -0.01 0.00 0.13 0.00 0.00 31.00 32.33 1thb h PRO 58 CO 0.97 0.38 -0.55 1.57 -0.23 0.00 0.00 178.00 180.14 1thb h LYS 59 N 0.40 0.00 -0.43 0.86 2.10 -1.88 0.14 116.57 117.76 1thb h LYS 59 Ca 0.10 0.00 -0.03 0.00 -2.00 0.00 0.00 60.65 58.72 1thb h LYS 59 Cb 0.16 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.47 1thb h LYS 59 CO -0.00 0.20 0.17 0.28 -2.00 0.00 0.00 179.45 178.10 1thb h VAL 60 N 0.00 1.20 -0.59 0.07 2.07 -1.71 0.56 116.25 117.86 1thb h VAL 60 Ca -0.02 -0.62 -0.02 0.00 0.82 0.00 0.00 66.70 66.85 1thb h VAL 60 Cb 1.21 0.81 -0.03 0.00 -1.52 0.00 0.00 31.29 31.76 1thb h VAL 60 CO 0.03 0.23 0.29 0.50 0.02 0.00 0.00 177.57 178.64 1thb h LYS 61 N 0.55 0.84 -0.20 1.57 3.64 -1.22 2.45 116.57 124.20 1thb h LYS 61 Ca 0.14 -0.12 -0.12 0.00 -1.27 0.00 0.00 60.65 59.28 1thb h LYS 61 Cb 0.19 -0.15 0.00 0.00 -0.41 0.00 0.00 32.23 31.86 1thb h LYS 61 CO -0.01 0.67 -0.35 0.00 -2.27 0.00 0.00 179.45 177.49 1thb h ALA 62 N 1.12 0.31 -0.33 5.00 0.00 -0.58 -1.78 119.26 123.00 1thb h ALA 62 Ca 0.20 -0.43 -0.10 0.00 0.00 0.00 0.00 54.91 54.59 1thb h ALA 62 Cb 0.10 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 1thb h ALA 62 CO -0.03 0.37 -0.20 1.25 0.00 0.00 0.00 179.25 180.64 1thb h HIS 63 N 0.26 0.68 -0.40 0.00 -0.00 0.34 -2.01 115.15 114.02 1thb h HIS 63 Ca 0.01 -0.14 0.03 0.00 -0.00 0.00 0.00 60.37 60.27 1thb h HIS 63 Cb 0.94 -0.17 -0.03 0.00 -0.00 0.00 0.00 27.41 28.15 1thb h HIS 63 CO 0.09 0.77 0.20 0.78 -0.00 0.00 0.00 177.93 179.78 1thb h GLY 64 N 0.99 0.54 1.84 5.26 0.00 0.44 -0.28 103.07 111.87 1thb h GLY 64 Ca 0.08 -0.15 -0.07 0.00 0.00 0.00 0.00 47.33 47.20 1thb h GLY 64 CO 0.05 0.11 -0.27 1.70 0.00 0.00 0.00 176.54 178.13 1thb h LYS 65 N 0.41 0.19 -0.29 4.80 3.11 -1.08 -1.21 116.57 122.50 1thb h LYS 65 Ca 0.17 -0.06 -0.13 0.00 -2.81 0.00 0.00 60.65 57.81 1thb h LYS 65 Cb 0.06 -0.02 -0.00 0.00 -1.00 0.00 0.00 32.23 31.27 1thb h LYS 65 CO -0.11 0.45 -0.33 -0.22 -2.81 0.00 0.00 179.45 176.44 1thb h LYS 66 N 0.17 0.74 -0.18 1.90 3.64 -0.85 0.13 116.57 122.12 1thb h LYS 66 Ca 0.03 -0.40 0.01 0.00 -1.27 0.00 0.00 60.65 59.01 1thb h LYS 66 Cb 0.57 0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.40 1thb h LYS 66 CO 0.04 1.02 0.10 0.28 -2.27 0.00 0.00 179.45 178.62 1thb h VAL 67 N 0.49 1.01 -0.01 2.00 2.07 -0.91 -1.68 116.25 119.22 1thb h VAL 67 Ca 0.04 -0.07 -0.07 0.00 0.82 0.00 0.00 66.70 67.42 1thb h VAL 67 Cb 0.91 0.79 -0.01 0.00 -1.52 0.00 0.00 31.29 31.45 1thb h VAL 67 CO 0.08 0.04 -0.35 0.25 0.02 0.00 0.00 177.57 177.61 1thb h LEU 68 N 0.20 0.02 0.97 2.57 7.12 -1.22 0.19 115.31 125.16 1thb h LEU 68 Ca 0.07 -0.01 -0.05 0.00 0.13 0.00 0.00 57.88 58.03 1thb h LEU 68 Cb 0.01 -0.01 0.01 0.00 -0.53 0.00 0.00 40.66 40.14 1thb h LEU 68 CO -0.04 0.37 -0.46 1.23 -0.13 0.00 0.00 178.44 179.40 1thb h GLY 69 N 1.05 -1.35 0.49 3.75 0.00 -0.58 0.62 103.07 107.04 1thb h GLY 69 Ca -0.00 0.50 0.09 0.00 0.00 0.00 0.00 47.33 47.92 1thb h GLY 69 CO 0.05 -0.49 0.30 0.00 0.00 0.00 0.00 176.54 176.39 1thb h ALA 70 N -1.26 0.86 -0.05 3.60 0.00 -0.96 -2.04 119.26 119.42 1thb h ALA 70 Ca -0.13 0.06 0.02 0.00 0.00 0.00 0.00 54.91 54.86 1thb h ALA 70 Cb 0.99 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.75 1thb h ALA 70 CO 0.22 -0.10 -0.07 0.35 0.00 0.00 0.00 179.25 179.65 1thb h PHE 71 N 0.52 -0.17 -0.74 0.00 3.57 -0.33 -1.54 116.94 118.25 1thb h PHE 71 Ca 0.32 0.01 0.17 0.00 3.53 0.00 0.00 57.97 61.99 1thb h PHE 71 Cb 0.33 0.08 -0.12 0.00 2.79 0.00 0.00 35.95 39.03 1thb h PHE 71 CO -0.13 -0.11 0.10 1.03 -2.23 0.00 0.00 178.31 176.97 1thb h SER 72 N -0.10 -0.16 -0.60 0.41 0.87 0.92 -0.34 113.55 114.56 1thb h SER 72 Ca 0.05 0.17 -0.08 0.00 -1.23 0.00 0.00 61.79 60.70 1thb h SER 72 Cb 0.16 0.27 -0.02 0.00 -0.44 0.00 0.00 62.40 62.37 1thb h SER 72 CO -0.11 -0.11 0.08 0.44 -0.53 0.00 0.00 176.83 176.60 1thb h ASP 73 N 0.18 0.97 -0.12 6.23 3.32 -1.14 -1.50 116.42 124.36 1thb h ASP 73 Ca 0.41 -0.27 0.03 0.00 0.02 0.00 0.00 57.03 57.23 1thb h ASP 73 Cb 0.73 -0.26 -0.00 0.00 0.22 0.00 0.00 39.33 40.02 1thb h ASP 73 CO -0.58 1.00 0.12 1.23 -1.72 0.00 0.00 179.24 179.28 1thb h GLY 74 N 0.91 0.00 2.00 2.75 0.00 -0.06 0.14 103.07 108.81 1thb h GLY 74 Ca 0.18 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.51 1thb h GLY 74 CO 0.02 0.00 0.00 1.41 0.00 0.00 0.00 176.54 177.97 1thb h LEU 75 N 0.00 0.00 -0.44 3.11 3.38 -0.28 -2.00 115.31 119.08 1thb h LEU 75 Ca 0.06 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.03 1thb h LEU 75 Cb 0.29 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.04 1thb h LEU 75 CO -0.00 0.00 -0.00 0.00 0.09 0.00 0.00 178.44 178.53 1thb h ALA 76 N 2.19 1.00 -0.31 1.53 0.00 -0.79 -3.36 119.26 119.51 1thb h ALA 76 Ca 0.00 -0.00 -0.24 0.00 0.00 0.00 0.00 54.91 54.67 1thb h ALA 76 Cb 0.33 -0.00 -0.23 0.00 0.00 0.00 0.00 17.79 17.89 1thb h ALA 76 CO 0.00 0.00 -0.72 0.72 0.00 0.00 0.00 179.25 179.25 1thb n HIS 77 N -3.10 1.12 -0.01 0.00 8.25 -0.77 -4.92 115.22 115.79 1thb n HIS 77 Ca 0.03 -1.72 0.23 0.00 -0.26 0.00 0.00 57.72 56.00 1thb n HIS 77 Cb 0.46 -0.27 0.72 0.00 1.12 0.00 0.00 29.99 32.02 1thb n HIS 77 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 1thb h LEU 78 N 1.56 0.00 -0.87 2.41 5.85 -1.67 1.46 115.31 124.05 1thb h LEU 78 Ca 0.11 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.81 1thb h LEU 78 Cb 1.31 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 42.30 1thb h LEU 78 CO 0.31 0.00 0.50 -2.24 -0.34 0.00 0.00 178.44 176.66 1thb h ASP 79 N 0.00 1.07 -0.58 1.25 2.03 -1.90 -1.22 116.42 117.08 1thb h ASP 79 Ca 0.28 -0.09 -0.32 0.00 -0.73 0.00 0.00 57.03 56.18 1thb h ASP 79 Cb 1.36 -0.27 -0.21 0.00 -0.83 0.00 0.00 39.33 39.38 1thb h ASP 79 CO -0.00 0.85 -0.67 -3.20 -1.03 0.00 0.00 179.24 175.19 1thb n ASN 80 N -4.38 -2.01 -0.07 4.15 4.05 0.49 -4.71 115.26 112.78 1thb n ASN 80 Ca 0.09 -3.14 -0.05 0.00 0.45 0.00 0.00 54.58 51.93 1thb n ASN 80 Cb 0.08 1.13 0.16 0.00 1.23 0.00 0.00 39.78 42.38 1thb n ASN 80 CO 0.00 0.00 0.00 -0.07 -3.05 0.00 0.00 177.26 174.14 1thb h LEU 81 N 3.98 0.69 -0.48 1.20 3.38 -1.54 -2.16 115.31 120.39 1thb h LEU 81 Ca -0.09 -0.20 0.07 0.00 0.09 0.00 0.00 57.88 57.76 1thb h LEU 81 Cb 0.99 -0.19 -0.06 0.00 0.09 0.00 0.00 40.66 41.49 1thb h LEU 81 CO 0.37 0.83 0.13 0.11 0.09 0.00 0.00 178.44 179.96 1thb h LYS 82 N 0.64 0.27 0.05 1.13 1.57 -1.89 1.05 116.57 119.39 1thb h LYS 82 Ca 0.11 -0.02 -0.24 0.00 -1.87 0.00 0.00 60.65 58.63 1thb h LYS 82 Cb 0.56 -0.06 -0.02 0.00 0.08 0.00 0.00 32.23 32.79 1thb h LYS 82 CO 0.03 0.18 -1.17 0.78 -0.57 0.00 0.00 179.45 178.70 1thb h GLY 83 N 0.28 0.12 1.16 3.86 0.00 -1.94 -1.72 103.07 104.83 1thb h GLY 83 Ca 0.23 -0.32 -0.02 0.00 0.00 0.00 0.00 47.33 47.23 1thb h GLY 83 CO -0.28 0.28 0.41 -0.84 0.00 0.00 0.00 176.54 176.11 1thb h THR 84 N 0.03 1.23 -0.44 4.70 2.02 -0.72 -3.07 112.91 116.67 1thb h THR 84 Ca -0.09 -0.61 0.00 0.00 0.77 0.00 0.00 66.41 66.49 1thb h THR 84 Cb 1.87 0.20 0.00 0.00 -1.74 0.00 0.00 68.15 68.48 1thb h THR 84 CO 0.15 0.27 0.00 0.49 0.37 0.00 0.00 175.52 176.80 1thb n PHE 85 N -4.34 0.58 -0.33 3.16 3.01 0.36 -4.64 117.46 115.26 1thb n PHE 85 Ca 0.08 -0.40 0.06 0.00 1.01 0.00 0.00 57.45 58.20 1thb n PHE 85 Cb 0.11 -0.01 0.22 0.00 -0.01 0.00 0.00 39.48 39.79 1thb n PHE 85 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 1thb h ALA 86 N 3.20 1.38 0.04 4.37 0.00 -1.21 1.37 119.26 128.41 1thb h ALA 86 Ca 0.00 0.04 -0.22 0.00 0.00 0.00 0.00 54.91 54.73 1thb h ALA 86 Cb 0.83 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.48 1thb h ALA 86 CO 0.00 0.10 -1.01 0.00 0.00 0.00 0.00 179.25 178.34 1thb h THR 87 N 0.84 1.56 -0.44 0.00 1.03 -1.82 -0.32 112.91 113.76 1thb h THR 87 Ca 0.47 -2.97 -0.12 0.00 -0.01 0.00 0.00 66.41 63.78 1thb h THR 87 Cb 0.53 2.71 -0.01 0.00 -1.07 0.00 0.00 68.15 70.30 1thb h THR 87 CO -0.29 0.86 -0.19 -0.07 -0.01 0.00 0.00 175.52 175.81 1thb h LEU 88 N 0.07 0.88 0.26 0.00 3.38 -1.70 -0.63 115.31 117.56 1thb h LEU 88 Ca -0.06 -0.31 0.01 0.00 0.09 0.00 0.00 57.88 57.60 1thb h LEU 88 Cb 1.71 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 42.19 1thb h LEU 88 CO 0.15 1.05 -0.35 -1.28 0.09 0.00 0.00 178.44 178.11 1thb h SER 89 N 0.76 -0.96 -0.60 -0.43 0.87 0.23 0.89 113.55 114.31 1thb h SER 89 Ca 0.11 0.09 -0.02 0.00 -1.23 0.00 0.00 61.79 60.74 1thb h SER 89 Cb 0.73 0.34 -0.03 0.00 -0.44 0.00 0.00 62.40 63.00 1thb h SER 89 CO 0.06 -0.46 0.32 -0.33 -0.53 0.00 0.00 176.83 175.88 1thb h GLU 90 N -0.66 0.86 -0.13 2.24 5.08 -0.93 -1.49 114.58 119.55 1thb h GLU 90 Ca -0.00 -0.10 0.01 0.00 -1.00 0.00 0.00 59.36 58.27 1thb h GLU 90 Cb 0.63 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.70 1thb h GLU 90 CO -0.12 0.65 0.05 1.25 -1.00 0.00 0.00 179.01 179.85 1thb h LEU 91 N 0.87 0.07 -1.20 1.33 5.85 -0.81 1.03 115.31 122.45 1thb h LEU 91 Ca 0.22 0.01 0.01 0.00 0.84 0.00 0.00 57.88 58.95 1thb h LEU 91 Cb 0.05 -0.00 -0.04 0.00 0.37 0.00 0.00 40.66 41.04 1thb h LEU 91 CO -0.03 0.06 0.51 0.45 -0.34 0.00 0.00 178.44 179.09 1thb h HIS 92 N 0.12 1.01 0.00 1.25 3.86 -0.42 0.31 115.15 121.28 1thb h HIS 92 Ca 0.05 0.02 0.00 0.00 -1.16 0.00 0.00 60.37 59.28 1thb h HIS 92 Cb 0.02 -0.34 0.00 0.00 1.06 0.00 0.00 27.41 28.15 1thb h HIS 92 CO -0.10 0.64 0.00 0.00 0.86 0.00 0.00 177.93 179.33 1thb h ASP 94 N 0.00 0.00 0.00 0.00 3.45 0.10 -2.75 116.42 117.22 1thb h ASP 94 Ca 0.00 0.00 -0.23 0.00 0.43 0.00 0.00 57.03 57.23 1thb h ASP 94 Cb 0.00 0.00 -0.04 0.00 -0.56 0.00 0.00 39.33 38.73 1thb h ASP 94 CO 0.00 0.45 -1.84 0.29 -1.57 0.00 0.00 179.24 176.57 1thb n LYS 95 N -3.78 0.36 0.05 3.56 4.01 -0.10 -4.73 118.16 117.54 1thb n LYS 95 Ca -0.01 0.10 0.12 0.00 -0.51 0.00 0.00 58.31 58.00 1thb n LYS 95 Cb 0.51 -1.25 0.10 0.00 -0.51 0.00 0.00 35.03 33.88 1thb n LYS 95 CO 0.00 0.00 0.00 1.28 -1.11 0.00 0.00 177.40 177.57 1thb n LEU 96 N -3.08 0.68 -3.68 -0.35 4.77 0.89 -4.96 117.00 111.26 1thb n LEU 96 Ca -0.27 0.15 -0.27 0.00 -0.03 0.00 0.00 56.01 55.59 1thb n LEU 96 Cb 0.77 -0.14 0.04 0.00 -2.33 0.00 0.00 43.42 41.76 1thb n LEU 96 CO 0.12 -0.03 0.14 1.41 -1.33 0.00 0.00 177.39 177.69 1thb n HIS 97 N -2.11 -2.44 -2.96 -1.77 8.25 0.53 -4.95 115.22 109.77 1thb n HIS 97 Ca 0.02 0.88 -0.41 0.00 -0.26 0.00 0.00 57.72 57.95 1thb n HIS 97 Cb 0.45 -4.33 -0.04 0.00 1.12 0.00 0.00 29.99 27.19 1thb n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1thb s VAL 98 N -3.27 4.95 0.16 1.59 1.01 0.66 -5.01 120.40 120.49 1thb s VAL 98 Ca 0.59 1.53 -0.32 0.00 0.00 0.00 0.00 61.98 63.78 1thb s VAL 98 Cb -0.28 -4.09 -0.10 0.00 0.00 0.00 0.00 36.38 31.91 1thb s VAL 98 CO 0.73 0.11 1.56 -0.62 0.00 0.00 0.00 175.10 176.87 1thb s ASP 99 N 1.05 6.60 0.28 3.32 3.68 -1.26 -4.73 116.67 125.62 1thb s ASP 99 Ca 0.37 2.60 0.20 0.00 2.13 0.00 0.00 52.55 57.86 1thb s ASP 99 Cb -0.17 -2.59 1.05 0.00 -1.45 0.00 0.00 42.92 39.76 1thb s ASP 99 CO 0.15 -0.81 1.62 -2.65 0.13 0.00 0.00 175.17 173.60 1thb n PRO 100 N 3.95 0.14 0.23 4.34 -0.02 -1.26 -0.56 135.00 141.82 1thb n PRO 100 Ca 0.14 0.59 0.06 0.00 -2.02 0.00 0.00 63.50 62.27 1thb n PRO 100 Cb 0.39 -1.91 0.55 0.00 -0.02 0.00 0.00 33.50 32.50 1thb n PRO 100 CO 0.00 0.00 0.00 1.49 1.98 0.00 0.00 175.50 178.97 1thb h GLU 101 N 0.00 0.00 -0.52 -0.52 4.57 -1.98 -0.43 114.58 115.70 1thb h GLU 101 Ca 0.00 0.00 0.06 0.00 -1.18 0.00 0.00 59.36 58.24 1thb h GLU 101 Cb 0.05 0.00 -0.03 0.00 -0.16 0.00 0.00 28.75 28.61 1thb h GLU 101 CO 0.00 0.13 0.35 -0.91 -1.18 0.00 0.00 179.01 177.40 1thb h ASN 102 N 0.00 0.41 -0.23 1.04 4.21 -1.19 -0.44 115.58 119.39 1thb h ASN 102 Ca -0.00 0.00 -0.06 0.00 1.21 0.00 0.00 56.30 57.44 1thb h ASN 102 Cb 0.24 -0.09 -0.02 0.00 -1.12 0.00 0.00 38.32 37.33 1thb h ASN 102 CO 0.02 0.27 -0.05 -0.26 -1.29 0.00 0.00 177.43 176.12 1thb h PHE 103 N 0.47 0.61 -0.29 1.19 0.04 -1.24 0.57 116.94 118.29 1thb h PHE 103 Ca 0.22 -0.08 -0.13 0.00 2.80 0.00 0.00 57.97 60.79 1thb h PHE 103 Cb 0.28 -0.17 -0.00 0.00 2.20 0.00 0.00 35.95 38.26 1thb h PHE 103 CO -0.00 0.62 -0.32 0.00 -0.60 0.00 0.00 178.31 178.01 1thb h ARG 104 N 0.54 0.73 -0.37 1.51 3.08 -1.05 0.53 114.38 119.36 1thb h ARG 104 Ca 0.11 -0.40 -0.00 0.00 0.07 0.00 0.00 59.98 59.75 1thb h ARG 104 Cb 0.43 0.02 -0.02 0.00 0.08 0.00 0.00 29.97 30.48 1thb h ARG 104 CO 0.02 1.02 0.21 -0.07 -1.07 0.00 0.00 179.97 180.08 1thb h LEU 105 N 0.48 0.45 -0.70 3.04 3.38 -0.86 -2.20 115.31 118.89 1thb h LEU 105 Ca 0.04 -0.07 0.01 0.00 0.09 0.00 0.00 57.88 57.94 1thb h LEU 105 Cb 0.90 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 41.50 1thb h LEU 105 CO 0.08 0.39 0.46 0.25 0.09 0.00 0.00 178.44 179.71 1thb h LEU 106 N 0.47 0.81 -0.72 1.67 5.85 0.39 -1.08 115.31 122.70 1thb h LEU 106 Ca 0.13 -0.03 0.16 0.00 0.84 0.00 0.00 57.88 58.98 1thb h LEU 106 Cb 0.04 -0.20 -0.13 0.00 0.37 0.00 0.00 40.66 40.73 1thb h LEU 106 CO -0.02 0.59 -0.04 1.23 -0.34 0.00 0.00 178.44 179.86 1thb h GLY 107 N 0.96 0.73 1.52 3.75 0.00 -0.57 0.40 103.07 109.85 1thb h GLY 107 Ca 0.26 0.14 -0.17 0.00 0.00 0.00 0.00 47.33 47.55 1thb h GLY 107 CO -0.05 -0.27 -0.64 3.43 0.00 0.00 0.00 176.54 179.00 1thb h ASN 108 N 0.08 0.56 -0.36 0.19 2.35 -0.95 -0.97 115.58 116.48 1thb h ASN 108 Ca 0.38 -0.33 0.00 0.00 -0.55 0.00 0.00 56.30 55.80 1thb h ASN 108 Cb 0.64 -0.16 -0.02 0.00 0.05 0.00 0.00 38.32 38.83 1thb h ASN 108 CO -0.66 1.06 0.23 0.58 -1.65 0.00 0.00 177.43 176.99 1thb h VAL 109 N 0.36 1.10 -0.41 2.81 2.07 -0.29 -1.28 116.25 120.62 1thb h VAL 109 Ca -0.01 -0.20 0.05 0.00 0.82 0.00 0.00 66.70 67.36 1thb h VAL 109 Cb 1.20 0.59 -0.05 0.00 -1.52 0.00 0.00 31.29 31.51 1thb h VAL 109 CO 0.12 0.10 0.13 0.25 0.02 0.00 0.00 177.57 178.18 1thb h LEU 110 N 0.48 0.12 -1.21 2.57 5.85 0.07 0.80 115.31 123.99 1thb h LEU 110 Ca 0.13 0.05 0.02 0.00 0.84 0.00 0.00 57.88 58.92 1thb h LEU 110 Cb -0.04 0.04 -0.04 0.00 0.37 0.00 0.00 40.66 40.99 1thb h LEU 110 CO -0.03 0.11 0.54 0.58 -0.34 0.00 0.00 178.44 179.29 1thb h VAL 111 N 0.29 1.18 -0.26 1.05 2.07 -0.81 0.86 116.25 120.62 1thb h VAL 111 Ca 0.19 -0.36 -0.14 0.00 0.82 0.00 0.00 66.70 67.21 1thb h VAL 111 Cb 0.19 0.02 -0.01 0.00 -1.52 0.00 0.00 31.29 29.97 1thb h VAL 111 CO -0.20 0.19 -0.41 0.00 0.02 0.00 0.00 177.57 177.17 1thb h VAL 113 N 0.52 1.24 -0.29 0.00 2.07 0.28 -2.03 116.25 118.04 1thb h VAL 113 Ca 0.04 -0.87 0.00 0.00 0.82 0.00 0.00 66.70 66.69 1thb h VAL 113 Cb 0.93 0.83 -0.01 0.00 -1.52 0.00 0.00 31.29 31.51 1thb h VAL 113 CO 0.08 0.32 0.19 -0.07 0.02 0.00 0.00 177.57 178.11 1thb h LEU 114 N 0.72 0.33 -0.75 2.57 3.38 -1.07 -1.49 115.31 119.00 1thb h LEU 114 Ca 0.16 -0.01 0.05 0.00 0.09 0.00 0.00 57.88 58.17 1thb h LEU 114 Cb 0.35 -0.08 -0.05 0.00 0.09 0.00 0.00 40.66 40.96 1thb h LEU 114 CO 0.00 0.24 0.45 0.00 0.09 0.00 0.00 178.44 179.23 1thb h ALA 115 N 1.11 1.01 -0.49 1.53 0.00 -1.11 0.25 119.26 121.56 1thb h ALA 115 Ca 0.11 -0.01 0.08 0.00 0.00 0.00 0.00 54.91 55.10 1thb h ALA 115 Cb -0.04 -0.20 -0.07 0.00 0.00 0.00 0.00 17.79 17.48 1thb h ALA 115 CO -0.03 0.19 0.10 1.25 0.00 0.00 0.00 179.25 180.76 1thb h HIS 116 N 0.85 0.15 0.47 0.00 6.17 -0.98 0.63 115.15 122.44 1thb h HIS 116 Ca 0.32 0.03 -0.02 0.00 0.71 0.00 0.00 60.37 61.41 1thb h HIS 116 Cb 0.13 0.01 0.00 0.00 2.52 0.00 0.00 27.41 30.07 1thb h HIS 116 CO -0.05 -0.01 -0.23 0.45 0.71 0.00 0.00 177.93 178.81 1thb h HIS 117 N 0.23 -0.59 -0.00 5.26 -0.00 -1.15 -3.36 115.15 115.54 1thb h HIS 117 Ca 0.24 -0.01 0.00 0.00 -0.00 0.00 0.00 60.37 60.60 1thb h HIS 117 Cb 0.33 0.19 0.00 0.00 -0.00 0.00 0.00 27.41 27.93 1thb h HIS 117 CO -0.23 -0.27 -0.52 1.19 -0.00 0.00 0.00 177.93 178.10 1thb n PHE 118 N -5.23 0.00 0.00 2.45 3.01 0.06 -5.01 117.46 112.75 1thb n PHE 118 Ca -0.10 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.36 1thb n PHE 118 Cb 0.30 -0.13 0.00 0.00 -0.01 0.00 0.00 39.48 39.64 1thb n PHE 118 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1thb n GLY 119 N 1.44 2.78 0.34 1.37 0.00 0.22 -1.89 105.19 109.46 1thb n GLY 119 Ca 0.08 0.21 -0.03 0.00 0.00 0.00 0.00 46.02 46.28 1thb n GLY 119 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1thb n LYS 120 N 14.00 -0.24 0.28 1.61 4.81 -1.26 0.67 118.16 138.03 1thb n LYS 120 Ca 0.00 1.35 0.18 0.00 -0.87 0.00 0.00 58.31 58.97 1thb n LYS 120 Cb 0.00 -2.00 0.98 0.00 0.02 0.00 0.00 35.03 34.03 1thb n LYS 120 CO 0.00 0.00 0.00 1.49 1.17 0.00 0.00 177.40 180.06 1thb h GLU 121 N 0.00 0.00 -3.41 1.64 4.81 -1.77 -3.28 114.58 112.57 1thb h GLU 121 Ca 0.27 0.00 -0.78 0.00 -0.13 0.00 0.00 59.36 58.73 1thb h GLU 121 Cb 0.49 0.00 -0.21 0.00 0.63 0.00 0.00 28.75 29.67 1thb h GLU 121 CO -0.87 0.00 1.42 0.34 -0.73 0.00 0.00 179.01 179.18 1thb n PHE 122 N -2.79 3.03 -1.20 0.92 7.35 0.21 -4.91 117.46 120.08 1thb n PHE 122 Ca -0.02 -2.84 -0.30 0.00 -0.76 0.00 0.00 57.45 53.53 1thb n PHE 122 Cb 0.09 -1.71 0.14 0.00 0.35 0.00 0.00 39.48 38.36 1thb n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1thb s THR 123 N -0.76 2.57 0.20 -2.13 -4.23 -1.24 -4.69 115.64 105.36 1thb s THR 123 Ca 0.36 0.18 -0.11 0.00 -1.18 0.00 0.00 61.69 60.94 1thb s THR 123 Cb 0.06 -2.67 0.14 0.00 1.34 0.00 0.00 72.50 71.36 1thb s THR 123 CO 0.04 -0.24 1.71 -0.65 -0.54 0.00 0.00 174.62 174.94 1thb h PRO 124 N -1.60 0.25 -0.56 3.99 0.11 -1.95 0.72 132.00 132.96 1thb h PRO 124 Ca -0.50 -0.02 -0.04 0.00 0.11 0.00 0.00 66.00 65.56 1thb h PRO 124 Cb 1.29 -0.06 -0.02 0.00 0.11 0.00 0.00 31.00 32.32 1thb h PRO 124 CO 0.55 0.17 0.21 -1.35 -0.21 0.00 0.00 178.00 177.37 1thb h PRO 125 N 0.26 0.84 -0.54 1.05 0.11 -1.99 -0.09 132.00 131.64 1thb h PRO 125 Ca 0.28 -0.16 -0.05 0.00 0.11 0.00 0.00 66.00 66.18 1thb h PRO 125 Cb 0.39 -0.13 -0.02 0.00 0.11 0.00 0.00 31.00 31.35 1thb h PRO 125 CO -0.36 0.74 0.13 0.28 -0.21 0.00 0.00 178.00 178.58 1thb h VAL 126 N 0.77 1.25 -0.50 3.15 2.07 -1.53 -2.39 116.25 119.07 1thb h VAL 126 Ca 0.18 -0.88 0.05 0.00 0.82 0.00 0.00 66.70 66.87 1thb h VAL 126 Cb 0.22 0.78 -0.05 0.00 -1.52 0.00 0.00 31.29 30.73 1thb h VAL 126 CO -0.01 0.32 0.24 -0.61 0.02 0.00 0.00 177.57 177.52 1thb h GLN 127 N 0.77 0.45 -0.59 1.57 4.15 0.63 -1.18 115.11 120.90 1thb h GLN 127 Ca 0.17 -0.03 0.11 0.00 0.77 0.00 0.00 58.65 59.67 1thb h GLN 127 Cb 0.35 -0.10 -0.08 0.00 0.21 0.00 0.00 27.48 27.86 1thb h GLN 127 CO 0.00 0.30 0.15 0.00 -1.93 0.00 0.00 178.83 177.35 1thb h ALA 128 N 1.28 0.71 -0.61 3.38 0.00 -0.84 0.82 119.26 124.01 1thb h ALA 128 Ca 0.22 0.12 -0.09 0.00 0.00 0.00 0.00 54.91 55.16 1thb h ALA 128 Cb 0.16 0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 1thb h ALA 128 CO -0.17 -0.28 0.03 0.00 0.00 0.00 0.00 179.25 178.83 1thb h ALA 129 N 1.45 0.82 -0.08 0.00 0.00 -1.23 -1.52 119.26 118.70 1thb h ALA 129 Ca 0.31 -0.30 -0.12 0.00 0.00 0.00 0.00 54.91 54.80 1thb h ALA 129 Cb 0.43 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 1thb h ALA 129 CO -0.37 0.64 -0.49 1.88 0.00 0.00 0.00 179.25 180.91 1thb h TYR 130 N 0.96 0.25 -0.96 0.00 0.05 0.10 -0.26 116.97 117.12 1thb h TYR 130 Ca 0.18 -0.08 0.04 0.00 0.05 0.00 0.00 58.73 58.92 1thb h TYR 130 Cb 0.52 -0.05 -0.06 0.00 1.01 0.00 0.00 36.73 38.15 1thb h TYR 130 CO 0.04 0.66 0.63 1.96 -1.05 0.00 0.00 178.16 180.39 1thb h GLN 131 N 0.17 1.15 -0.29 4.88 1.08 0.11 0.50 115.11 122.71 1thb h GLN 131 Ca 0.01 -0.07 -0.14 0.00 -1.45 0.00 0.00 58.65 57.00 1thb h GLN 131 Cb 0.92 -0.26 -0.01 0.00 -0.05 0.00 0.00 27.48 28.08 1thb h GLN 131 CO 0.07 0.76 -0.37 0.87 -0.95 0.00 0.00 178.83 179.21 1thb h LYS 132 N 1.18 0.67 -0.04 1.46 1.57 -0.75 0.12 116.57 120.79 1thb h LYS 132 Ca 0.39 -0.33 -0.01 0.00 -1.87 0.00 0.00 60.65 58.83 1thb h LYS 132 Cb 0.05 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.36 1thb h LYS 132 CO -0.13 0.93 0.00 0.28 -0.57 0.00 0.00 179.45 179.97 1thb h VAL 133 N 0.56 1.24 -0.15 0.50 2.07 -0.09 -0.37 116.25 120.00 1thb h VAL 133 Ca 0.05 -0.72 -0.05 0.00 0.82 0.00 0.00 66.70 66.80 1thb h VAL 133 Cb 0.89 1.65 -0.01 0.00 -1.52 0.00 0.00 31.29 32.30 1thb h VAL 133 CO 0.08 0.19 -0.13 -0.37 0.02 0.00 0.00 177.57 177.36 1thb h VAL 134 N -0.22 1.18 -0.29 2.57 -1.51 0.00 0.45 116.25 118.44 1thb h VAL 134 Ca 0.01 -0.80 -0.06 0.00 -1.23 0.00 0.00 66.70 64.62 1thb h VAL 134 Cb 0.31 1.22 -0.01 0.00 -2.13 0.00 0.00 31.29 30.68 1thb h VAL 134 CO 0.00 0.25 -0.06 0.00 -1.23 0.00 0.00 177.57 176.53 1thb h ALA 135 N 1.64 0.40 -0.75 5.19 0.00 -0.86 -0.53 119.26 124.35 1thb h ALA 135 Ca 0.05 -0.28 0.12 0.00 0.00 0.00 0.00 54.91 54.80 1thb h ALA 135 Cb 0.38 -0.10 -0.08 0.00 0.00 0.00 0.00 17.79 17.99 1thb h ALA 135 CO 0.02 0.21 0.34 0.78 0.00 0.00 0.00 179.25 180.61 1thb h GLY 136 N 0.32 1.14 0.80 0.00 0.00 -0.34 -0.15 103.07 104.84 1thb h GLY 136 Ca 0.07 -0.20 -0.00 0.00 0.00 0.00 0.00 47.33 47.21 1thb h GLY 136 CO 0.03 -0.02 -0.02 -2.08 0.00 0.00 0.00 176.54 174.45 1thb h VAL 137 N 0.54 1.09 -0.78 4.60 2.07 0.04 0.26 116.25 124.07 1thb h VAL 137 Ca 0.39 -0.46 0.07 0.00 0.82 0.00 0.00 66.70 67.52 1thb h VAL 137 Cb 0.51 1.39 -0.06 0.00 -1.52 0.00 0.00 31.29 31.61 1thb h VAL 137 CO -0.33 0.12 0.46 0.00 0.02 0.00 0.00 177.57 177.83 1thb h ALA 138 N 0.67 1.08 -0.50 1.67 0.00 -0.60 0.38 119.26 121.96 1thb h ALA 138 Ca -0.01 0.01 -0.07 0.00 0.00 0.00 0.00 54.91 54.85 1thb h ALA 138 Cb 0.24 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 1thb h ALA 138 CO 0.01 0.15 0.04 -0.91 0.00 0.00 0.00 179.25 178.55 1thb h ASN 139 N 0.82 0.77 -0.28 0.00 2.35 -0.78 0.40 115.58 118.87 1thb h ASN 139 Ca 0.36 -0.17 -0.17 0.00 -0.55 0.00 0.00 56.30 55.76 1thb h ASN 139 Cb 0.23 -0.20 -0.00 0.00 0.05 0.00 0.00 38.32 38.39 1thb h ASN 139 CO -0.20 0.81 -0.48 0.00 -1.65 0.00 0.00 177.43 175.91 1thb h ALA 140 N 1.28 0.55 0.00 -0.83 0.00 0.46 -0.93 119.26 119.79 1thb h ALA 140 Ca 0.16 -0.49 -0.07 0.00 0.00 0.00 0.00 54.91 54.50 1thb h ALA 140 Cb 0.40 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 1thb h ALA 140 CO 0.01 0.68 -0.35 -0.07 0.00 0.00 0.00 179.25 179.52 1thb h LEU 141 N 0.67 0.00 0.00 0.00 3.38 -0.04 -2.57 115.31 116.75 1thb h LEU 141 Ca 0.03 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.00 1thb h LEU 141 Cb 1.08 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.83 1thb h LEU 141 CO 0.11 0.35 -0.25 0.00 0.09 0.00 0.00 178.44 178.74 1thb n ALA 142 N -2.39 2.78 -0.37 1.53 0.00 0.11 -4.34 120.51 117.83 1thb n ALA 142 Ca -0.01 -0.19 0.00 0.00 0.00 0.00 0.00 53.44 53.24 1thb n ALA 142 Cb 0.42 -1.32 0.15 0.00 0.00 0.00 0.00 19.45 18.70 1thb n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1thb h HIS 143 N 0.00 1.24 -0.27 0.00 -0.00 -0.74 -1.95 115.15 113.42 1thb h HIS 143 Ca 0.00 0.03 0.00 0.00 -0.00 0.00 0.00 60.37 60.40 1thb h HIS 143 Cb 0.57 -0.41 0.00 0.00 -0.00 0.00 0.00 27.41 27.57 1thb h HIS 143 CO 0.00 0.71 0.00 1.63 -0.00 0.00 0.00 177.93 180.27 1thb n LYS 144 N -4.44 2.20 -2.40 5.26 4.76 -1.26 -4.93 118.16 117.33 1thb n LYS 144 Ca 0.14 -1.22 -0.37 0.00 -2.87 0.00 0.00 58.31 53.99 1thb n LYS 144 Cb 0.10 -1.54 -0.02 0.00 -1.84 0.00 0.00 35.03 31.72 1thb n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1thb s TYR 145 N -1.66 3.05 0.00 2.13 2.02 -0.74 -4.68 117.35 117.47 1thb s TYR 145 Ca 0.22 1.59 0.00 0.00 -0.37 0.00 0.00 57.07 58.50 1thb s TYR 145 Cb 0.14 -3.24 0.00 0.00 -0.40 0.00 0.00 41.96 38.46 1thb s TYR 145 CO 0.10 -1.07 0.00 -2.39 -1.57 0.00 0.00 175.55 170.62