#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1thb s HIS 2 N 0.00 3.15 -0.02 3.52 5.65 -1.26 -4.55 115.29 121.77 1thb s HIS 2 Ca 0.00 -1.10 0.07 0.00 0.25 0.00 0.00 55.06 54.28 1thb s HIS 2 Cb 0.00 -3.81 -0.02 0.00 -1.18 0.00 0.00 32.58 27.57 1thb s HIS 2 CO 0.00 -1.10 -0.22 -0.51 -0.65 0.00 0.00 174.74 172.26 1thb s LEU 3 N 2.05 2.28 0.88 8.88 1.02 -1.26 -5.10 118.68 127.44 1thb s LEU 3 Ca 0.07 -0.39 -0.13 0.00 0.02 0.00 0.00 54.13 53.70 1thb s LEU 3 Cb -0.27 -1.41 0.05 0.00 0.02 0.00 0.00 46.19 44.59 1thb s LEU 3 CO 0.05 0.32 0.72 0.41 0.02 0.00 0.00 176.35 177.88 1thb n THR 4 N 2.35 0.69 0.17 5.49 -1.04 -1.26 -4.75 114.28 115.93 1thb n THR 4 Ca -0.16 -0.19 0.04 0.00 -2.04 0.00 0.00 64.05 61.70 1thb n THR 4 Cb 0.51 -0.82 0.26 0.00 -1.82 0.00 0.00 70.33 68.46 1thb n THR 4 CO 0.00 0.00 0.00 1.55 -0.64 0.00 0.00 175.07 175.98 1thb h PRO 5 N -1.30 0.00 -0.11 -2.82 0.13 -1.99 -0.70 132.00 125.21 1thb h PRO 5 Ca -0.44 0.00 -0.11 0.00 -0.87 0.00 0.00 66.00 64.57 1thb h PRO 5 Cb 1.29 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.41 1thb h PRO 5 CO 0.39 0.42 -0.44 1.49 -0.23 0.00 0.00 178.00 179.64 1thb h GLU 6 N 0.00 0.26 -0.04 0.86 4.57 -2.01 -0.93 114.58 117.29 1thb h GLU 6 Ca -0.00 -0.13 -0.21 0.00 -1.18 0.00 0.00 59.36 57.83 1thb h GLU 6 Cb 1.02 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.61 1thb h GLU 6 CO 0.06 0.66 -0.86 0.93 -1.18 0.00 0.00 179.01 178.62 1thb h GLU 7 N 0.21 0.46 0.00 1.92 5.08 -1.69 -3.09 114.58 117.47 1thb h GLU 7 Ca 0.02 -0.44 0.00 0.00 -1.00 0.00 0.00 59.36 57.94 1thb h GLU 7 Cb 0.87 0.11 0.00 0.00 0.50 0.00 0.00 28.75 30.23 1thb h GLU 7 CO 0.07 1.08 -0.03 1.57 -1.00 0.00 0.00 179.01 180.70 1thb h LYS 8 N 0.29 0.00 -0.14 2.33 -0.00 -0.82 -2.10 116.57 116.13 1thb h LYS 8 Ca -0.06 0.00 -0.22 0.00 -0.00 0.00 0.00 60.65 60.37 1thb h LYS 8 Cb 1.47 0.00 0.01 0.00 -0.00 0.00 0.00 32.23 33.71 1thb h LYS 8 CO 0.15 0.00 -0.78 0.66 -0.00 0.00 0.00 179.45 179.49 1thb h SER 9 N 0.00 0.88 -0.21 7.07 4.64 -1.18 -0.74 113.55 124.00 1thb h SER 9 Ca 0.00 -0.58 0.05 0.00 -0.47 0.00 0.00 61.79 60.79 1thb h SER 9 Cb 0.96 -0.26 -0.06 0.00 -0.31 0.00 0.00 62.40 62.73 1thb h SER 9 CO 0.00 1.37 -0.15 0.00 -0.87 0.00 0.00 176.83 177.18 1thb h ALA 10 N 0.61 0.01 0.76 5.18 0.00 -1.53 2.38 119.26 126.67 1thb h ALA 10 Ca -0.05 0.08 -0.03 0.00 0.00 0.00 0.00 54.91 54.91 1thb h ALA 10 Cb 1.40 0.33 0.00 0.00 0.00 0.00 0.00 17.79 19.52 1thb h ALA 10 CO 0.16 -0.57 -0.42 0.28 0.00 0.00 0.00 179.25 178.69 1thb h VAL 11 N -0.15 0.15 -0.48 0.00 2.07 -1.22 -2.48 116.25 114.14 1thb h VAL 11 Ca 0.12 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.71 1thb h VAL 11 Cb 0.33 0.15 -0.05 0.00 -1.52 0.00 0.00 31.29 30.19 1thb h VAL 11 CO -0.30 0.00 0.17 0.74 0.02 0.00 0.00 177.57 178.20 1thb h THR 12 N -1.10 0.84 -0.27 2.57 2.02 -0.85 -0.18 112.91 115.94 1thb h THR 12 Ca -0.10 -0.12 0.06 0.00 0.77 0.00 0.00 66.41 67.01 1thb h THR 12 Cb 0.87 0.46 -0.05 0.00 -1.74 0.00 0.00 68.15 67.68 1thb h THR 12 CO 0.13 0.06 -0.07 0.00 0.37 0.00 0.00 175.52 176.01 1thb h ALA 13 N 1.32 0.17 -0.31 6.16 0.00 0.41 -2.20 119.26 124.81 1thb h ALA 13 Ca 0.23 0.11 -0.05 0.00 0.00 0.00 0.00 54.91 55.19 1thb h ALA 13 Cb 0.23 0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 1thb h ALA 13 CO -0.23 -0.47 -0.02 1.25 0.00 0.00 0.00 179.25 179.77 1thb h LEU 14 N -0.01 0.55 -2.10 0.00 5.85 -1.26 -2.69 115.31 115.66 1thb h LEU 14 Ca 0.13 -0.33 0.09 0.00 0.84 0.00 0.00 57.88 58.62 1thb h LEU 14 Cb 0.21 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 41.08 1thb h LEU 14 CO -0.29 0.75 0.30 -0.25 -0.34 0.00 0.00 178.44 178.61 1thb h TRP 15 N 0.34 0.00 -0.15 1.25 2.91 -0.79 0.87 115.95 120.38 1thb h TRP 15 Ca 0.08 0.00 -0.01 0.00 1.13 0.00 0.00 58.89 60.10 1thb h TRP 15 Cb 0.48 0.00 -0.01 0.00 -0.51 0.00 0.00 29.16 29.12 1thb h TRP 15 CO 0.04 0.00 0.07 0.78 -1.03 0.00 0.00 178.44 178.30 1thb h GLY 16 N 0.00 0.22 0.34 2.65 0.00 -1.04 -1.10 103.07 104.14 1thb h GLY 16 Ca 0.15 -0.09 0.00 0.00 0.00 0.00 0.00 47.33 47.39 1thb h GLY 16 CO -0.00 0.09 -0.35 0.28 0.00 0.00 0.00 176.54 176.56 1thb n LYS 17 N -4.48 0.64 -2.92 4.80 5.02 0.30 -4.94 118.16 116.58 1thb n LYS 17 Ca -0.01 -0.39 -0.39 0.00 -2.02 0.00 0.00 58.31 55.50 1thb n LYS 17 Cb 0.11 -1.49 -0.06 0.00 -0.02 0.00 0.00 35.03 33.56 1thb n LYS 17 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 1thb s VAL 18 N -2.63 4.31 -0.93 -0.18 -7.23 -0.42 -5.00 120.40 108.33 1thb s VAL 18 Ca 0.20 1.74 -0.19 0.00 -1.81 0.00 0.00 61.98 61.92 1thb s VAL 18 Cb 0.19 -4.12 0.12 0.00 0.56 0.00 0.00 36.38 33.12 1thb s VAL 18 CO 0.57 0.43 1.16 0.21 -0.31 0.00 0.00 175.10 177.16 1thb s ASN 19 N -1.28 6.59 0.22 4.85 3.84 -1.26 -4.91 114.94 122.99 1thb s ASN 19 Ca 0.40 -1.93 -0.07 0.00 0.21 0.00 0.00 52.86 51.46 1thb s ASN 19 Cb -0.22 -2.42 0.33 0.00 -0.55 0.00 0.00 41.25 38.39 1thb s ASN 19 CO 0.26 -1.13 1.77 0.58 -2.79 0.00 0.00 177.10 175.80 1thb h VAL 20 N 5.95 0.83 0.29 -5.21 2.07 -1.95 0.51 116.25 118.74 1thb h VAL 20 Ca 0.14 -0.19 0.00 0.00 0.82 0.00 0.00 66.70 67.47 1thb h VAL 20 Cb 1.02 0.21 -0.04 0.00 -1.52 0.00 0.00 31.29 30.97 1thb h VAL 20 CO 1.15 0.10 -0.52 0.44 0.02 0.00 0.00 177.57 178.76 1thb h ASP 21 N 0.56 -1.50 -0.15 0.57 5.19 -1.91 1.16 116.42 120.34 1thb h ASP 21 Ca 0.34 0.14 -0.03 0.00 -0.62 0.00 0.00 57.03 56.86 1thb h ASP 21 Cb 0.38 0.53 -0.00 0.00 0.18 0.00 0.00 39.33 40.41 1thb h ASP 21 CO -0.28 -0.61 -0.04 -0.08 -3.12 0.00 0.00 179.24 175.12 1thb h GLU 22 N -0.86 0.29 -0.47 3.56 4.81 -1.83 -2.42 114.58 117.65 1thb h GLU 22 Ca -0.03 -0.11 -0.07 0.00 -0.13 0.00 0.00 59.36 59.01 1thb h GLU 22 Cb 0.81 -0.02 -0.02 0.00 0.63 0.00 0.00 28.75 30.15 1thb h GLU 22 CO -0.19 0.57 -0.00 0.28 -0.73 0.00 0.00 179.01 178.94 1thb h VAL 23 N -0.01 1.24 -0.66 0.32 2.07 0.14 -2.13 116.25 117.22 1thb h VAL 23 Ca 0.04 -1.00 -0.01 0.00 0.82 0.00 0.00 66.70 66.55 1thb h VAL 23 Cb 0.47 0.88 -0.03 0.00 -1.52 0.00 0.00 31.29 31.08 1thb h VAL 23 CO 0.01 0.35 0.37 1.23 0.02 0.00 0.00 177.57 179.55 1thb h GLY 24 N 0.97 0.98 1.51 2.17 0.00 0.14 0.20 103.07 109.05 1thb h GLY 24 Ca 0.14 -0.44 -0.10 0.00 0.00 0.00 0.00 47.33 46.93 1thb h GLY 24 CO 0.02 0.42 -0.22 -1.33 0.00 0.00 0.00 176.54 175.43 1thb h GLY 25 N 0.90 0.62 0.75 4.60 0.00 -1.29 -1.78 103.07 106.87 1thb h GLY 25 Ca 0.23 -0.50 -0.04 0.00 0.00 0.00 0.00 47.33 47.02 1thb h GLY 25 CO -0.04 0.46 -0.08 -2.09 0.00 0.00 0.00 176.54 174.79 1thb h GLU 26 N 0.51 0.32 -0.36 4.80 4.57 -0.94 0.34 114.58 123.82 1thb h GLU 26 Ca 0.08 -0.14 -0.11 0.00 -1.18 0.00 0.00 59.36 58.01 1thb h GLU 26 Cb 0.66 -0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 29.23 1thb h GLU 26 CO 0.05 0.65 -0.20 0.00 -1.18 0.00 0.00 179.01 178.33 1thb h ALA 27 N 0.67 0.51 -0.32 2.92 0.00 -0.54 -0.17 119.26 122.33 1thb h ALA 27 Ca 0.03 -0.36 -0.08 0.00 0.00 0.00 0.00 54.91 54.50 1thb h ALA 27 Cb 0.55 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 1thb h ALA 27 CO 0.02 0.46 -0.11 1.25 0.00 0.00 0.00 179.25 180.88 1thb h LEU 28 N 0.56 0.65 -0.68 0.00 5.85 -1.35 0.65 115.31 120.99 1thb h LEU 28 Ca 0.08 -0.38 -0.05 0.00 0.84 0.00 0.00 57.88 58.36 1thb h LEU 28 Cb 0.75 -0.18 -0.03 0.00 0.37 0.00 0.00 40.66 41.57 1thb h LEU 28 CO 0.06 0.88 0.23 1.23 -0.34 0.00 0.00 178.44 180.50 1thb h GLY 29 N 0.41 1.12 1.03 3.75 0.00 -0.25 -2.33 103.07 106.80 1thb h GLY 29 Ca 0.08 -0.65 -0.02 0.00 0.00 0.00 0.00 47.33 46.73 1thb h GLY 29 CO 0.04 0.61 0.41 3.21 0.00 0.00 0.00 176.54 180.81 1thb h ARG 30 N 0.98 1.16 -0.49 4.80 3.08 -0.88 -1.66 114.38 121.38 1thb h ARG 30 Ca 0.22 -0.16 0.08 0.00 0.07 0.00 0.00 59.98 60.20 1thb h ARG 30 Cb 0.28 -0.22 -0.07 0.00 0.08 0.00 0.00 29.97 30.04 1thb h ARG 30 CO -0.01 0.88 0.09 1.25 -1.07 0.00 0.00 179.97 181.10 1thb h LEU 31 N 1.14 -0.02 -1.23 3.04 5.85 -0.35 0.30 115.31 124.05 1thb h LEU 31 Ca 0.28 0.09 -0.07 0.00 0.84 0.00 0.00 57.88 59.03 1thb h LEU 31 Cb 0.08 0.13 -0.01 0.00 0.37 0.00 0.00 40.66 41.23 1thb h LEU 31 CO -0.04 0.02 -0.32 -0.07 -0.34 0.00 0.00 178.44 177.69 1thb h LEU 32 N 0.22 0.00 0.00 2.25 4.07 -1.00 0.05 115.31 120.90 1thb h LEU 32 Ca 0.24 0.00 -0.04 0.00 0.08 0.00 0.00 57.88 58.16 1thb h LEU 32 Cb 0.33 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 42.06 1thb h LEU 32 CO -0.33 0.32 -0.25 0.58 -1.08 0.00 0.00 178.44 177.68 1thb h VAL 33 N 0.00 1.44 -0.04 1.22 2.07 -0.79 -3.28 116.25 116.88 1thb h VAL 33 Ca -0.00 -2.18 -0.19 0.00 0.82 0.00 0.00 66.70 65.15 1thb h VAL 33 Cb 0.72 2.82 -0.01 0.00 -1.52 0.00 0.00 31.29 33.30 1thb h VAL 33 CO 0.04 0.49 -0.80 0.58 0.02 0.00 0.00 177.57 177.90 1thb h VAL 34 N -1.00 1.41 -2.64 2.57 2.07 -0.38 -3.36 116.25 114.93 1thb h VAL 34 Ca -0.07 -2.31 -0.61 0.00 0.82 0.00 0.00 66.70 64.54 1thb h VAL 34 Cb 0.97 2.25 -0.42 0.00 -1.52 0.00 0.00 31.29 32.57 1thb h VAL 34 CO -0.04 0.69 -0.63 -1.22 0.02 0.00 0.00 177.57 176.38 1thb n TYR 35 N -3.78 2.98 0.26 1.57 4.01 -0.00 -4.98 117.16 117.23 1thb n TYR 35 Ca -0.04 -4.16 0.16 0.00 -0.16 0.00 0.00 57.90 53.70 1thb n TYR 35 Cb 0.75 -0.53 0.83 0.00 -0.31 0.00 0.00 39.34 40.08 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 4.86 0.00 0.00 -0.72 0.13 -1.72 -1.07 132.00 133.49 1thb h PRO 36 Ca 0.17 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.30 1thb h PRO 36 Cb 0.73 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.86 1thb h PRO 36 CO 0.73 0.00 -0.03 0.11 -0.23 0.00 0.00 178.00 178.58 1thb h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.91 -0.87 115.95 114.82 1thb h TRP 37 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.89 58.98 1thb h TRP 37 Cb 0.08 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.32 1thb h TRP 37 CO 0.00 0.03 0.00 0.25 0.09 0.00 0.00 178.44 178.81 1thb n THR 38 N -3.16 1.23 0.43 0.12 -2.24 -0.40 -1.87 114.28 108.39 1thb n THR 38 Ca -0.00 0.31 0.09 0.00 -2.27 0.00 0.00 64.05 62.17 1thb n THR 38 Cb 0.26 -1.13 0.37 0.00 -2.10 0.00 0.00 70.33 67.73 1thb n THR 38 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1thb n GLN 39 N -1.53 0.07 0.06 -0.78 6.02 -0.33 -3.06 117.38 117.83 1thb n GLN 39 Ca 0.03 0.33 0.19 0.00 -0.01 0.00 0.00 57.00 57.54 1thb n GLN 39 Cb 0.13 -1.64 0.72 0.00 1.02 0.00 0.00 30.24 30.47 1thb n GLN 39 CO 0.00 0.00 0.00 0.07 -1.01 0.00 0.00 177.06 176.12 1thb h ARG 40 N 0.00 0.00 -0.00 -1.09 0.11 -1.58 0.54 114.38 112.36 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 0.27 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.35 1thb h ARG 40 CO 0.00 0.00 -0.19 1.19 0.10 0.00 0.00 179.97 181.07 1thb n PHE 41 N -4.19 0.00 -2.36 4.08 3.01 -1.17 -4.44 117.46 112.39 1thb n PHE 41 Ca 0.07 0.00 -0.17 0.00 1.01 0.00 0.00 57.45 58.37 1thb n PHE 41 Cb 0.53 -0.19 0.03 0.00 -0.01 0.00 0.00 39.48 39.83 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 -0.96 2.30 -0.09 1.38 3.01 0.18 -4.83 117.46 118.46 1thb n PHE 42 Ca 0.12 -2.36 0.02 0.00 1.01 0.00 0.00 57.45 56.25 1thb n PHE 42 Cb 0.31 -0.28 0.33 0.00 -0.01 0.00 0.00 39.48 39.83 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 2.41 0.73 0.00 -1.08 5.08 -1.78 -1.95 114.58 117.99 1thb h GLU 43 Ca 0.18 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.48 1thb h GLU 43 Cb 1.36 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 30.45 1thb h GLU 43 CO 0.59 0.51 0.00 -1.13 -1.00 0.00 0.00 179.01 177.98 1thb n SER 44 N -4.42 0.00 -0.08 1.42 3.41 -1.26 -3.19 113.62 109.49 1thb n SER 44 Ca 0.05 0.30 0.14 0.00 -0.26 0.00 0.00 58.87 59.09 1thb n SER 44 Cb 0.08 -0.41 0.53 0.00 -0.26 0.00 0.00 64.21 64.15 1thb n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1thb n PHE 45 N -1.41 0.00 -0.60 7.33 0.99 -0.73 -5.04 117.46 118.00 1thb n PHE 45 Ca 0.06 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.51 1thb n PHE 45 Cb 0.17 -0.25 0.00 0.00 -1.00 0.00 0.00 39.48 38.40 1thb n PHE 45 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.76 177.17 1thb n GLY 46 N 1.36 0.81 3.62 1.37 0.00 -1.19 -4.78 105.19 106.38 1thb n GLY 46 Ca 0.11 -1.27 -0.43 0.00 0.00 0.00 0.00 46.02 44.43 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 6.82 -0.08 1.61 3.68 -1.26 -4.86 116.67 118.58 1thb s ASP 47 Ca 0.00 0.83 0.11 0.00 2.13 0.00 0.00 52.55 55.63 1thb s ASP 47 Cb 0.00 -2.54 0.20 0.00 -1.45 0.00 0.00 42.92 39.13 1thb s ASP 47 CO 0.00 -1.02 1.10 0.18 0.13 0.00 0.00 175.17 175.56 1thb n LEU 48 N 7.22 1.34 0.04 -1.34 4.77 -1.26 -3.86 117.00 123.91 1thb n LEU 48 Ca 0.12 -2.25 0.00 0.00 -0.03 0.00 0.00 56.01 53.85 1thb n LEU 48 Cb 0.48 -0.23 0.32 0.00 -2.33 0.00 0.00 43.42 41.65 1thb n LEU 48 CO 0.64 0.58 0.90 0.77 -1.33 0.00 0.00 177.39 178.94 1thb h SER 49 N 0.18 0.40 -5.03 -1.43 4.64 -1.90 -3.43 113.55 106.99 1thb h SER 49 Ca -0.02 -0.08 -0.35 0.00 -0.47 0.00 0.00 61.79 60.87 1thb h SER 49 Cb 1.24 -0.11 -0.14 0.00 -0.31 0.00 0.00 62.40 63.08 1thb h SER 49 CO 0.01 0.52 -0.59 0.42 -0.87 0.00 0.00 176.83 176.32 1thb s THR 50 N -4.83 0.26 0.20 2.95 -4.23 -1.26 -5.01 115.64 103.72 1thb s THR 50 Ca -0.07 -2.00 -0.11 0.00 -1.18 0.00 0.00 61.69 58.33 1thb s THR 50 Cb 0.15 -2.54 0.11 0.00 1.34 0.00 0.00 72.50 71.57 1thb s THR 50 CO 0.76 0.00 1.80 -0.65 -0.54 0.00 0.00 174.62 175.99 1thb h PRO 51 N 2.38 0.60 -0.26 3.99 0.11 -1.99 0.51 132.00 137.34 1thb h PRO 51 Ca -0.35 -0.04 -0.11 0.00 0.11 0.00 0.00 66.00 65.61 1thb h PRO 51 Cb 1.25 -0.14 -0.01 0.00 0.11 0.00 0.00 31.00 32.21 1thb h PRO 51 CO 0.54 0.40 -0.30 -0.44 -0.21 0.00 0.00 178.00 177.98 1thb h ASP 52 N 0.62 0.55 -0.57 -2.05 5.19 -1.98 0.28 116.42 118.47 1thb h ASP 52 Ca 0.26 -0.21 -0.02 0.00 -0.62 0.00 0.00 57.03 56.44 1thb h ASP 52 Cb 0.15 -0.15 -0.03 0.00 0.18 0.00 0.00 39.33 39.48 1thb h ASP 52 CO -0.16 0.83 0.27 0.00 -3.12 0.00 0.00 179.24 177.06 1thb h ALA 53 N 1.21 0.73 0.41 3.45 0.00 -1.61 -0.69 119.26 122.77 1thb h ALA 53 Ca 0.06 -0.13 -0.02 0.00 0.00 0.00 0.00 54.91 54.82 1thb h ALA 53 Cb 0.76 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.33 1thb h ALA 53 CO 0.06 0.30 -0.20 0.28 0.00 0.00 0.00 179.25 179.69 1thb h VAL 54 N 0.77 0.31 -0.44 0.00 2.07 -0.55 -2.59 116.25 115.82 1thb h VAL 54 Ca 0.20 -0.62 -0.01 0.00 0.82 0.00 0.00 66.70 67.09 1thb h VAL 54 Cb 0.12 0.49 -0.02 0.00 -1.52 0.00 0.00 31.29 30.35 1thb h VAL 54 CO -0.02 0.07 0.24 0.24 0.02 0.00 0.00 177.57 178.11 1thb h MET 55 N -1.03 0.60 -0.02 1.57 2.86 -0.46 -2.47 114.93 115.99 1thb h MET 55 Ca -0.06 -0.06 0.00 0.00 -2.06 0.00 0.00 59.70 57.53 1thb h MET 55 Cb 0.53 -0.13 0.00 0.00 0.06 0.00 0.00 31.60 32.07 1thb h MET 55 CO 0.09 0.45 -0.37 0.41 1.06 0.00 0.00 176.91 178.55 1thb n GLY 56 N -1.33 0.05 3.60 8.32 0.00 -0.27 -4.79 105.19 110.77 1thb n GLY 56 Ca 0.03 -0.60 -0.46 0.00 0.00 0.00 0.00 46.02 44.99 1thb n GLY 56 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1thb n ASN 57 N 0.05 3.19 0.19 1.61 2.85 -0.93 -4.86 115.26 117.35 1thb n ASN 57 Ca 0.11 0.56 0.13 0.00 -0.11 0.00 0.00 54.58 55.27 1thb n ASN 57 Cb 0.46 -1.43 0.70 0.00 1.24 0.00 0.00 39.78 40.75 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 12.20 0.00 -0.04 1.20 0.13 -1.90 -1.34 132.00 142.25 1thb h PRO 58 Ca -0.41 0.00 -0.20 0.00 -0.87 0.00 0.00 66.00 64.51 1thb h PRO 58 Cb 1.27 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.40 1thb h PRO 58 CO 0.97 0.00 -0.83 0.87 -0.23 0.00 0.00 178.00 178.77 1thb h LYS 59 N 0.00 0.40 -0.62 0.86 1.79 -1.89 -0.62 116.57 116.49 1thb h LYS 59 Ca 0.08 -0.38 -0.03 0.00 -2.18 0.00 0.00 60.65 58.14 1thb h LYS 59 Cb 0.33 0.10 -0.03 0.00 -1.58 0.00 0.00 32.23 31.05 1thb h LYS 59 CO -0.00 1.04 0.29 0.28 -1.08 0.00 0.00 179.45 179.97 1thb h VAL 60 N 0.25 1.22 -0.36 0.50 2.07 -1.61 0.41 116.25 118.74 1thb h VAL 60 Ca -0.05 -0.63 -0.03 0.00 0.82 0.00 0.00 66.70 66.81 1thb h VAL 60 Cb 1.44 0.49 -0.01 0.00 -1.52 0.00 0.00 31.29 31.69 1thb h VAL 60 CO 0.14 0.25 0.10 0.11 0.02 0.00 0.00 177.57 178.20 1thb h LYS 61 N 0.85 0.56 0.04 1.57 1.57 -1.21 0.90 116.57 120.86 1thb h LYS 61 Ca 0.21 -0.13 -0.00 0.00 -1.87 0.00 0.00 60.65 58.86 1thb h LYS 61 Cb 0.13 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 32.37 1thb h LYS 61 CO -0.03 0.60 -0.02 0.00 -0.57 0.00 0.00 179.45 179.43 1thb h ALA 62 N 0.94 -0.06 -0.40 3.86 0.00 -1.05 -1.83 119.26 120.73 1thb h ALA 62 Ca 0.11 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 1thb h ALA 62 Cb 0.28 0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 1thb h ALA 62 CO -0.00 -0.47 0.20 1.25 0.00 0.00 0.00 179.25 180.23 1thb h HIS 63 N -0.18 0.56 -0.79 0.00 -0.00 -0.78 -2.70 115.15 111.26 1thb h HIS 63 Ca -0.01 -0.02 0.18 0.00 -0.00 0.00 0.00 60.37 60.52 1thb h HIS 63 Cb 0.16 -0.18 -0.11 0.00 -0.00 0.00 0.00 27.41 27.28 1thb h HIS 63 CO -0.03 0.45 0.26 0.78 -0.00 0.00 0.00 177.93 179.38 1thb h GLY 64 N 0.51 1.20 1.14 5.26 0.00 -0.75 0.44 103.07 110.87 1thb h GLY 64 Ca 0.14 -0.09 -0.09 0.00 0.00 0.00 0.00 47.33 47.29 1thb h GLY 64 CO -0.02 -0.21 0.05 1.70 0.00 0.00 0.00 176.54 178.06 1thb h LYS 65 N 0.33 1.03 0.02 4.80 3.64 -1.12 -1.78 116.57 123.49 1thb h LYS 65 Ca 0.46 -0.30 -0.23 0.00 -1.27 0.00 0.00 60.65 59.31 1thb h LYS 65 Cb 0.81 -0.11 0.02 0.00 -0.41 0.00 0.00 32.23 32.54 1thb h LYS 65 CO -0.51 0.98 -0.91 1.57 -2.27 0.00 0.00 179.45 178.31 1thb h LYS 66 N 0.96 0.59 -0.33 1.90 2.10 -0.69 0.22 116.57 121.32 1thb h LYS 66 Ca 0.18 -0.66 0.04 0.00 -2.00 0.00 0.00 60.65 58.22 1thb h LYS 66 Cb 0.49 0.19 -0.04 0.00 -0.90 0.00 0.00 32.23 31.97 1thb h LYS 66 CO 0.02 1.26 0.11 0.28 -2.00 0.00 0.00 179.45 179.12 1thb h VAL 67 N 0.19 0.89 0.00 0.07 2.07 -0.20 -0.89 116.25 118.38 1thb h VAL 67 Ca -0.12 -0.08 -0.09 0.00 0.82 0.00 0.00 66.70 67.23 1thb h VAL 67 Cb 1.59 0.63 -0.01 0.00 -1.52 0.00 0.00 31.29 31.98 1thb h VAL 67 CO 0.18 0.04 -0.43 0.25 0.02 0.00 0.00 177.57 177.64 1thb h LEU 68 N 0.24 0.00 -0.40 2.57 7.12 -1.31 -0.80 115.31 122.74 1thb h LEU 68 Ca 0.15 0.00 -0.10 0.00 0.13 0.00 0.00 57.88 58.06 1thb h LEU 68 Cb 0.13 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 40.25 1thb h LEU 68 CO -0.16 0.43 -0.15 1.23 -0.13 0.00 0.00 178.44 179.65 1thb h GLY 69 N 2.01 0.87 1.16 3.75 0.00 0.26 0.68 103.07 111.79 1thb h GLY 69 Ca -0.00 -0.76 -0.04 0.00 0.00 0.00 0.00 47.33 46.53 1thb h GLY 69 CO 0.06 0.69 0.32 0.00 0.00 0.00 0.00 176.54 177.60 1thb h ALA 70 N 0.83 1.17 -0.36 3.60 0.00 -0.89 -1.83 119.26 121.77 1thb h ALA 70 Ca 0.09 -0.17 -0.06 0.00 0.00 0.00 0.00 54.91 54.78 1thb h ALA 70 Cb 0.69 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 18.17 1thb h ALA 70 CO 0.05 0.61 0.01 0.35 0.00 0.00 0.00 179.25 180.27 1thb h PHE 71 N 1.06 0.69 -0.92 0.00 3.57 -0.68 -2.11 116.94 118.55 1thb h PHE 71 Ca 0.25 -0.12 0.14 0.00 3.53 0.00 0.00 57.97 61.77 1thb h PHE 71 Cb 0.16 -0.18 -0.07 0.00 2.79 0.00 0.00 35.95 38.65 1thb h PHE 71 CO 0.02 0.73 0.59 1.03 -2.23 0.00 0.00 178.31 178.44 1thb h SER 72 N 0.45 0.73 0.96 0.41 0.87 0.70 -1.46 113.55 116.21 1thb h SER 72 Ca 0.10 0.04 -0.18 0.00 -1.23 0.00 0.00 61.79 60.53 1thb h SER 72 Cb 0.45 -0.10 -0.03 0.00 -0.44 0.00 0.00 62.40 62.28 1thb h SER 72 CO 0.02 0.38 -0.85 0.44 -0.53 0.00 0.00 176.83 176.28 1thb h ASP 73 N 0.78 0.00 -0.33 6.23 3.45 -0.71 -2.76 116.42 123.08 1thb h ASP 73 Ca 0.46 0.00 -0.01 0.00 0.43 0.00 0.00 57.03 57.91 1thb h ASP 73 Cb 0.65 0.00 -0.02 0.00 -0.56 0.00 0.00 39.33 39.40 1thb h ASP 73 CO -0.22 0.85 0.17 1.23 -1.57 0.00 0.00 179.24 179.69 1thb h GLY 74 N 2.77 0.55 2.00 2.75 0.00 -0.70 -1.61 103.07 108.84 1thb h GLY 74 Ca -0.01 -0.24 -0.02 0.00 0.00 0.00 0.00 47.33 47.06 1thb h GLY 74 CO 0.11 0.23 -0.10 1.41 0.00 0.00 0.00 176.54 178.20 1thb h LEU 75 N 0.52 0.00 0.00 3.11 3.38 -1.12 0.27 115.31 121.47 1thb h LEU 75 Ca 0.13 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.10 1thb h LEU 75 Cb 0.08 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.83 1thb h LEU 75 CO -0.02 0.10 -0.04 0.00 0.09 0.00 0.00 178.44 178.57 1thb h ALA 76 N 1.90 0.97 -1.42 1.53 0.00 -1.35 -3.37 119.26 117.53 1thb h ALA 76 Ca -0.00 0.00 -0.50 0.00 0.00 0.00 0.00 54.91 54.41 1thb h ALA 76 Cb 0.31 0.00 -0.41 0.00 0.00 0.00 0.00 17.79 17.69 1thb h ALA 76 CO 0.01 0.00 -0.92 0.72 0.00 0.00 0.00 179.25 179.07 1thb n HIS 77 N -2.43 2.48 -0.06 0.00 8.25 0.95 -4.91 115.22 119.50 1thb n HIS 77 Ca 0.05 -3.11 0.19 0.00 -0.26 0.00 0.00 57.72 54.59 1thb n HIS 77 Cb 0.45 -0.24 0.63 0.00 1.12 0.00 0.00 29.99 31.95 1thb n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1thb h LEU 78 N 2.78 0.13 -0.69 2.41 4.07 -1.71 0.54 115.31 122.85 1thb h LEU 78 Ca 0.13 0.01 -0.13 0.00 0.08 0.00 0.00 57.88 57.97 1thb h LEU 78 Cb 0.98 -0.02 -0.01 0.00 1.08 0.00 0.00 40.66 42.69 1thb h LEU 78 CO 0.70 0.07 -0.46 -2.24 -1.08 0.00 0.00 178.44 175.44 1thb h ASP 79 N 0.14 0.50 -2.04 -0.43 2.03 -1.90 -2.92 116.42 111.81 1thb h ASP 79 Ca 0.29 -0.23 -0.50 0.00 -0.73 0.00 0.00 57.03 55.86 1thb h ASP 79 Cb 0.96 -0.14 -0.40 0.00 -0.83 0.00 0.00 39.33 38.92 1thb h ASP 79 CO -0.04 0.89 -1.12 -3.20 -1.03 0.00 0.00 179.24 174.74 1thb n ASN 80 N -4.00 1.25 -0.03 4.15 4.05 0.19 -4.68 115.26 116.19 1thb n ASN 80 Ca -0.02 -3.07 0.02 0.00 0.45 0.00 0.00 54.58 51.96 1thb n ASN 80 Cb 0.54 -0.62 0.36 0.00 1.23 0.00 0.00 39.78 41.29 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 3.10 0.54 -0.33 1.20 3.38 -1.65 0.90 115.31 122.45 1thb h LEU 81 Ca 0.10 -0.04 -0.20 0.00 0.09 0.00 0.00 57.88 57.84 1thb h LEU 81 Cb 0.90 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.51 1thb h LEU 81 CO 0.54 0.45 -0.83 0.11 0.09 0.00 0.00 178.44 178.80 1thb h LYS 82 N 0.61 0.31 -0.09 1.13 1.57 -1.89 0.38 116.57 118.59 1thb h LYS 82 Ca 0.16 -0.30 -0.20 0.00 -1.87 0.00 0.00 60.65 58.44 1thb h LYS 82 Cb 0.04 0.08 -0.00 0.00 0.08 0.00 0.00 32.23 32.42 1thb h LYS 82 CO -0.02 0.98 -0.76 0.78 -0.57 0.00 0.00 179.45 179.85 1thb h GLY 83 N 1.50 0.53 0.54 3.86 0.00 -1.87 -1.55 103.07 106.09 1thb h GLY 83 Ca -0.05 -0.77 0.08 0.00 0.00 0.00 0.00 47.33 46.59 1thb h GLY 83 CO 0.13 0.69 0.31 -0.84 0.00 0.00 0.00 176.54 176.83 1thb h THR 84 N 0.32 0.87 -0.64 4.70 2.02 0.12 -2.59 112.91 117.72 1thb h THR 84 Ca -0.04 -0.19 0.00 0.00 0.77 0.00 0.00 66.41 66.95 1thb h THR 84 Cb 1.35 0.28 0.00 0.00 -1.74 0.00 0.00 68.15 68.04 1thb h THR 84 CO 0.14 0.10 0.00 0.49 0.37 0.00 0.00 175.52 176.62 1thb n PHE 85 N -4.89 0.94 -0.29 3.16 3.01 0.13 -4.60 117.46 114.91 1thb n PHE 85 Ca 0.09 -0.45 -0.04 0.00 1.01 0.00 0.00 57.45 58.06 1thb n PHE 85 Cb 0.23 -0.04 0.08 0.00 -0.01 0.00 0.00 39.48 39.73 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 4.15 1.02 0.00 4.37 0.00 -0.86 0.60 119.26 128.53 1thb h ALA 86 Ca 0.00 -0.05 -0.13 0.00 0.00 0.00 0.00 54.91 54.73 1thb h ALA 86 Cb 0.94 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 18.39 1thb h ALA 86 CO 0.03 0.42 -0.62 1.79 0.00 0.00 0.00 179.25 180.88 1thb h THR 87 N 1.08 1.37 -0.37 0.00 1.35 -1.81 0.66 112.91 115.19 1thb h THR 87 Ca 0.30 -2.16 -0.12 0.00 -0.55 0.00 0.00 66.41 63.87 1thb h THR 87 Cb -0.12 2.19 -0.01 0.00 -1.73 0.00 0.00 68.15 68.48 1thb h THR 87 CO -0.07 0.60 -0.25 -0.07 -0.25 0.00 0.00 175.52 175.49 1thb h LEU 88 N 0.00 0.87 0.10 3.87 3.38 -1.72 -1.08 115.31 120.72 1thb h LEU 88 Ca -0.01 -0.43 0.02 0.00 0.09 0.00 0.00 57.88 57.56 1thb h LEU 88 Cb 1.14 -0.24 -0.04 0.00 0.09 0.00 0.00 40.66 41.60 1thb h LEU 88 CO 0.08 1.11 -0.37 -1.28 0.09 0.00 0.00 178.44 178.08 1thb h SER 89 N 0.63 -1.08 -0.32 -0.43 0.87 0.58 0.16 113.55 113.95 1thb h SER 89 Ca 0.07 0.13 -0.01 0.00 -1.23 0.00 0.00 61.79 60.75 1thb h SER 89 Cb 0.82 0.41 -0.02 0.00 -0.44 0.00 0.00 62.40 63.17 1thb h SER 89 CO 0.07 -0.44 0.17 -0.08 -0.53 0.00 0.00 176.83 176.01 1thb h GLU 90 N -0.58 0.50 -0.18 2.24 4.81 -0.79 -1.54 114.58 119.03 1thb h GLU 90 Ca 0.03 -0.05 -0.01 0.00 -0.13 0.00 0.00 59.36 59.20 1thb h GLU 90 Cb 0.62 -0.10 -0.01 0.00 0.63 0.00 0.00 28.75 29.90 1thb h GLU 90 CO -0.23 0.40 0.08 1.25 -0.73 0.00 0.00 179.01 179.78 1thb h LEU 91 N 0.51 0.24 -1.80 1.64 5.85 -0.64 0.55 115.31 121.65 1thb h LEU 91 Ca 0.13 -0.13 -0.02 0.00 0.84 0.00 0.00 57.88 58.70 1thb h LEU 91 Cb 0.06 -0.06 -0.00 0.00 0.37 0.00 0.00 40.66 41.03 1thb h LEU 91 CO -0.02 0.31 -0.05 0.45 -0.34 0.00 0.00 178.44 178.78 1thb h HIS 92 N 0.15 0.05 0.14 1.25 3.86 -0.32 0.71 115.15 121.00 1thb h HIS 92 Ca 0.06 -0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.26 1thb h HIS 92 Cb 0.13 -0.02 0.00 0.00 1.06 0.00 0.00 27.41 28.59 1thb h HIS 92 CO -0.02 0.11 -0.07 0.00 0.86 0.00 0.00 177.93 178.81 1thb h ASP 94 N -0.69 0.35 0.00 0.00 3.45 0.16 -2.92 116.42 116.76 1thb h ASP 94 Ca -0.02 -0.31 -0.29 0.00 0.43 0.00 0.00 57.03 56.85 1thb h ASP 94 Cb 0.14 -0.11 -0.05 0.00 -0.56 0.00 0.00 39.33 38.75 1thb h ASP 94 CO 0.03 1.14 -2.10 0.29 -1.57 0.00 0.00 179.24 177.04 1thb n LYS 95 N -3.63 0.56 0.07 3.56 4.76 0.23 -4.63 118.16 119.08 1thb n LYS 95 Ca -0.05 0.10 0.11 0.00 -2.87 0.00 0.00 58.31 55.61 1thb n LYS 95 Cb 0.87 -1.39 0.02 0.00 -1.84 0.00 0.00 35.03 32.69 1thb n LYS 95 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 1thb n LEU 96 N -3.03 0.69 -3.61 -0.35 4.77 -0.24 -4.98 117.00 110.25 1thb n LEU 96 Ca -0.34 0.20 -0.23 0.00 -0.03 0.00 0.00 56.01 55.62 1thb n LEU 96 Cb 0.87 -0.08 0.07 0.00 -2.33 0.00 0.00 43.42 41.95 1thb n LEU 96 CO 0.20 -0.10 0.18 1.41 -1.33 0.00 0.00 177.39 177.76 1thb n HIS 97 N -2.38 -2.61 -3.03 -1.77 8.25 0.52 -4.96 115.22 109.24 1thb n HIS 97 Ca 0.01 0.98 -0.41 0.00 -0.26 0.00 0.00 57.72 58.04 1thb n HIS 97 Cb 0.51 -4.88 -0.05 0.00 1.12 0.00 0.00 29.99 26.68 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 -3.35 4.95 0.17 1.59 1.01 -0.20 -5.02 120.40 119.55 1thb s VAL 98 Ca 0.43 1.32 -0.32 0.00 0.00 0.00 0.00 61.98 63.42 1thb s VAL 98 Cb -0.20 -4.01 -0.10 0.00 0.00 0.00 0.00 36.38 32.08 1thb s VAL 98 CO 0.75 0.04 1.57 -0.62 0.00 0.00 0.00 175.10 176.83 1thb s ASP 99 N 1.29 6.58 0.35 3.32 3.68 -1.26 -4.74 116.67 125.90 1thb s ASP 99 Ca 0.31 2.62 0.24 0.00 2.13 0.00 0.00 52.55 57.86 1thb s ASP 99 Cb -0.16 -2.59 1.28 0.00 -1.45 0.00 0.00 42.92 40.00 1thb s ASP 99 CO 0.10 -0.82 1.75 -0.65 0.13 0.00 0.00 175.17 175.67 1thb h PRO 100 N 6.75 0.00 -0.13 4.34 0.11 -1.96 0.28 132.00 141.39 1thb h PRO 100 Ca -0.43 0.00 0.04 0.00 0.11 0.00 0.00 66.00 65.72 1thb h PRO 100 Cb 1.20 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.31 1thb h PRO 100 CO 0.91 0.00 0.11 1.49 -0.21 0.00 0.00 178.00 180.31 1thb h GLU 101 N 0.00 0.00 -0.07 1.05 4.57 -1.98 0.55 114.58 118.70 1thb h GLU 101 Ca 0.00 0.00 -0.03 0.00 -1.18 0.00 0.00 59.36 58.15 1thb h GLU 101 Cb 0.06 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 28.65 1thb h GLU 101 CO 0.00 0.00 -0.08 -0.91 -1.18 0.00 0.00 179.01 176.84 1thb h ASN 102 N 0.00 0.09 0.24 1.04 4.21 -0.79 -0.74 115.58 119.64 1thb h ASN 102 Ca 0.06 -0.01 -0.12 0.00 1.21 0.00 0.00 56.30 57.44 1thb h ASN 102 Cb 0.29 -0.02 -0.01 0.00 -1.12 0.00 0.00 38.32 37.45 1thb h ASN 102 CO -0.00 0.19 -0.46 -0.26 -1.29 0.00 0.00 177.43 175.61 1thb h PHE 103 N 0.10 0.31 -0.23 1.19 0.04 -1.05 0.17 116.94 117.48 1thb h PHE 103 Ca 0.02 -0.09 -0.20 0.00 2.80 0.00 0.00 57.97 60.50 1thb h PHE 103 Cb 0.21 -0.07 0.00 0.00 2.20 0.00 0.00 35.95 38.30 1thb h PHE 103 CO 0.00 0.67 -0.65 0.00 -0.60 0.00 0.00 178.31 177.74 1thb h ARG 104 N 0.21 0.82 -0.28 1.51 3.08 -1.06 -1.73 114.38 116.93 1thb h ARG 104 Ca 0.01 -0.58 -0.00 0.00 0.07 0.00 0.00 59.98 59.48 1thb h ARG 104 Cb 0.89 0.09 -0.01 0.00 0.08 0.00 0.00 29.97 31.02 1thb h ARG 104 CO 0.07 1.20 0.17 -0.07 -1.07 0.00 0.00 179.97 180.28 1thb h LEU 105 N 0.60 0.33 -1.26 3.04 3.38 -0.98 -1.10 115.31 119.32 1thb h LEU 105 Ca -0.01 -0.04 0.01 0.00 0.09 0.00 0.00 57.88 57.93 1thb h LEU 105 Cb 1.26 -0.08 -0.04 0.00 0.09 0.00 0.00 40.66 41.89 1thb h LEU 105 CO 0.14 0.28 0.50 0.25 0.09 0.00 0.00 178.44 179.70 1thb h LEU 106 N 0.36 0.86 -0.95 1.67 5.85 -0.65 0.61 115.31 123.05 1thb h LEU 106 Ca 0.10 -0.02 0.01 0.00 0.84 0.00 0.00 57.88 58.81 1thb h LEU 106 Cb 0.00 -0.21 -0.05 0.00 0.37 0.00 0.00 40.66 40.77 1thb h LEU 106 CO -0.02 0.61 0.63 1.23 -0.34 0.00 0.00 178.44 180.55 1thb h GLY 107 N 1.01 1.34 1.03 3.75 0.00 -0.61 0.43 103.07 110.03 1thb h GLY 107 Ca 0.28 -0.51 -0.09 0.00 0.00 0.00 0.00 47.33 47.01 1thb h GLY 107 CO -0.07 0.50 -0.06 3.43 0.00 0.00 0.00 176.54 180.35 1thb h ASN 108 N 1.29 0.90 -0.58 0.19 2.35 -0.19 -0.87 115.58 118.67 1thb h ASN 108 Ca 0.35 -0.33 -0.01 0.00 -0.55 0.00 0.00 56.30 55.75 1thb h ASN 108 Cb -0.14 -0.24 -0.03 0.00 0.05 0.00 0.00 38.32 37.96 1thb h ASN 108 CO -0.07 1.02 0.32 0.58 -1.65 0.00 0.00 177.43 177.62 1thb h VAL 109 N 0.76 1.19 -0.45 2.81 2.07 -0.28 -1.14 116.25 121.20 1thb h VAL 109 Ca 0.13 -0.49 0.06 0.00 0.82 0.00 0.00 66.70 67.23 1thb h VAL 109 Cb 0.59 0.45 -0.05 0.00 -1.52 0.00 0.00 31.29 30.76 1thb h VAL 109 CO 0.04 0.21 0.14 0.25 0.02 0.00 0.00 177.57 178.23 1thb h LEU 110 N 0.78 0.13 -0.72 2.57 5.85 0.12 0.23 115.31 124.28 1thb h LEU 110 Ca 0.20 0.06 0.04 0.00 0.84 0.00 0.00 57.88 59.02 1thb h LEU 110 Cb 0.05 0.05 -0.05 0.00 0.37 0.00 0.00 40.66 41.08 1thb h LEU 110 CO -0.03 0.11 0.44 0.58 -0.34 0.00 0.00 178.44 179.19 1thb h VAL 111 N 0.31 1.06 -0.61 1.05 2.07 -0.60 0.07 116.25 119.60 1thb h VAL 111 Ca 0.22 -0.29 -0.04 0.00 0.82 0.00 0.00 66.70 67.41 1thb h VAL 111 Cb 0.23 0.15 -0.03 0.00 -1.52 0.00 0.00 31.29 30.12 1thb h VAL 111 CO -0.24 0.15 0.23 0.00 0.02 0.00 0.00 177.57 177.74 1thb h VAL 113 N 0.88 1.19 -0.76 0.00 2.07 0.55 0.22 116.25 120.40 1thb h VAL 113 Ca 0.21 -0.58 -0.01 0.00 0.82 0.00 0.00 66.70 67.13 1thb h VAL 113 Cb 0.19 0.95 -0.04 0.00 -1.52 0.00 0.00 31.29 30.87 1thb h VAL 113 CO -0.02 0.20 0.43 -0.07 0.02 0.00 0.00 177.57 178.13 1thb h LEU 114 N 0.39 0.95 -0.31 2.57 3.38 -0.82 0.18 115.31 121.64 1thb h LEU 114 Ca 0.11 -0.09 -0.01 0.00 0.09 0.00 0.00 57.88 57.98 1thb h LEU 114 Cb 0.20 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.69 1thb h LEU 114 CO -0.01 0.77 0.15 0.00 0.09 0.00 0.00 178.44 179.44 1thb h ALA 115 N 1.22 0.40 -0.68 1.53 0.00 -1.04 0.61 119.26 121.30 1thb h ALA 115 Ca 0.27 -0.09 0.06 0.00 0.00 0.00 0.00 54.91 55.15 1thb h ALA 115 Cb 0.02 -0.12 -0.06 0.00 0.00 0.00 0.00 17.79 17.63 1thb h ALA 115 CO -0.04 -0.05 0.37 1.25 0.00 0.00 0.00 179.25 180.78 1thb h HIS 116 N 0.37 0.68 -0.01 0.00 -0.00 0.23 0.33 115.15 116.76 1thb h HIS 116 Ca 0.11 0.03 -0.05 0.00 -0.00 0.00 0.00 60.37 60.45 1thb h HIS 116 Cb 0.10 -0.21 0.00 0.00 -0.00 0.00 0.00 27.41 27.31 1thb h HIS 116 CO -0.02 0.32 -0.17 0.45 -0.00 0.00 0.00 177.93 178.51 1thb h HIS 117 N 0.69 0.20 0.00 5.26 -0.00 -0.71 -3.35 115.15 117.24 1thb h HIS 117 Ca 0.30 -0.10 0.00 0.00 -0.00 0.00 0.00 60.37 60.57 1thb h HIS 117 Cb 0.20 -0.03 0.00 0.00 -0.00 0.00 0.00 27.41 27.58 1thb h HIS 117 CO -0.08 0.86 -0.54 1.19 -0.00 0.00 0.00 177.93 179.36 1thb n PHE 118 N -4.58 0.16 -0.84 2.45 3.01 0.21 -5.00 117.46 112.87 1thb n PHE 118 Ca -0.09 0.05 0.00 0.00 1.01 0.00 0.00 57.45 58.41 1thb n PHE 118 Cb 0.45 -0.38 0.00 0.00 -0.01 0.00 0.00 39.48 39.54 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 1.45 3.28 0.45 1.37 0.00 0.12 -1.52 105.19 110.34 1thb n GLY 119 Ca 0.05 -0.13 0.27 0.00 0.00 0.00 0.00 46.02 46.20 1thb n GLY 119 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1thb h LYS 120 N 0.00 0.12 0.00 1.61 3.11 -1.94 0.65 116.57 120.11 1thb h LYS 120 Ca 0.00 -0.01 -0.01 0.00 -2.81 0.00 0.00 60.65 57.82 1thb h LYS 120 Cb 0.00 -0.03 -0.00 0.00 -1.00 0.00 0.00 32.23 31.20 1thb h LYS 120 CO 0.00 0.08 -0.05 1.49 -2.81 0.00 0.00 179.45 178.16 1thb h GLU 121 N 0.12 0.00 -4.06 1.90 4.81 -1.66 -3.27 114.58 112.42 1thb h GLU 121 Ca 0.46 0.00 -0.76 0.00 -0.13 0.00 0.00 59.36 58.93 1thb h GLU 121 Cb 1.62 0.00 -0.20 0.00 0.63 0.00 0.00 28.75 30.81 1thb h GLU 121 CO -0.07 0.05 1.36 0.34 -0.73 0.00 0.00 179.01 179.96 1thb n PHE 122 N -3.31 4.21 -1.34 0.92 7.35 0.23 -4.94 117.46 120.59 1thb n PHE 122 Ca -0.01 -3.22 -0.30 0.00 -0.76 0.00 0.00 57.45 53.16 1thb n PHE 122 Cb 0.21 -1.96 0.11 0.00 0.35 0.00 0.00 39.48 38.18 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 0.40 3.03 0.18 -2.13 -4.23 -1.24 -4.68 115.64 106.98 1thb s THR 123 Ca 0.39 0.34 -0.17 0.00 -1.18 0.00 0.00 61.69 61.07 1thb s THR 123 Cb 0.00 -2.91 0.12 0.00 1.34 0.00 0.00 72.50 71.06 1thb s THR 123 CO 0.00 -0.44 1.65 -0.65 -0.54 0.00 0.00 174.62 174.65 1thb h PRO 124 N -1.27 -0.02 -0.08 3.99 0.11 -1.94 0.77 132.00 133.57 1thb h PRO 124 Ca -0.47 0.00 -0.07 0.00 0.11 0.00 0.00 66.00 65.58 1thb h PRO 124 Cb 1.26 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.36 1thb h PRO 124 CO 0.55 -0.01 -0.25 -1.35 -0.21 0.00 0.00 178.00 176.73 1thb h PRO 125 N -0.02 0.13 -0.38 1.05 0.11 -1.99 0.18 132.00 131.09 1thb h PRO 125 Ca 0.22 -0.04 -0.16 0.00 0.11 0.00 0.00 66.00 66.13 1thb h PRO 125 Cb 0.35 -0.01 -0.01 0.00 0.11 0.00 0.00 31.00 31.44 1thb h PRO 125 CO -0.47 0.39 -0.37 0.28 -0.21 0.00 0.00 178.00 177.61 1thb h VAL 126 N 0.12 1.27 -0.23 3.15 2.07 -1.28 -2.21 116.25 119.15 1thb h VAL 126 Ca 0.02 -1.55 -0.00 0.00 0.82 0.00 0.00 66.70 65.99 1thb h VAL 126 Cb 0.52 1.40 -0.01 0.00 -1.52 0.00 0.00 31.29 31.68 1thb h VAL 126 CO 0.04 0.52 0.13 -0.61 0.02 0.00 0.00 177.57 177.66 1thb h GLN 127 N 0.73 0.31 -0.81 1.57 4.15 0.89 -1.45 115.11 120.50 1thb h GLN 127 Ca 0.06 -0.03 0.14 0.00 0.77 0.00 0.00 58.65 59.59 1thb h GLN 127 Cb 0.97 -0.06 -0.09 0.00 0.21 0.00 0.00 27.48 28.50 1thb h GLN 127 CO 0.09 0.27 0.39 0.00 -1.93 0.00 0.00 178.83 177.65 1thb h ALA 128 N 1.02 1.19 -0.07 3.38 0.00 -0.37 0.52 119.26 124.94 1thb h ALA 128 Ca 0.08 0.09 -0.01 0.00 0.00 0.00 0.00 54.91 55.08 1thb h ALA 128 Cb 0.04 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 17.85 1thb h ALA 128 CO -0.01 -0.13 0.02 0.00 0.00 0.00 0.00 179.25 179.13 1thb h ALA 129 N 1.55 0.10 -0.66 0.00 0.00 -1.15 -2.07 119.26 117.02 1thb h ALA 129 Ca 0.44 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 55.24 1thb h ALA 129 Cb 0.63 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.36 1thb h ALA 129 CO -0.37 -0.30 0.37 1.88 0.00 0.00 0.00 179.25 180.83 1thb h TYR 130 N -0.06 0.88 -0.61 0.00 0.05 -0.36 -0.18 116.97 116.68 1thb h TYR 130 Ca 0.02 -0.01 0.07 0.00 0.05 0.00 0.00 58.73 58.86 1thb h TYR 130 Cb 0.20 -0.29 -0.06 0.00 1.01 0.00 0.00 36.73 37.60 1thb h TYR 130 CO -0.01 0.60 0.29 1.96 -1.05 0.00 0.00 178.16 179.96 1thb h GLN 131 N 0.91 0.53 -0.55 4.88 1.08 0.34 0.43 115.11 122.73 1thb h GLN 131 Ca 0.24 -0.03 -0.09 0.00 -1.45 0.00 0.00 58.65 57.31 1thb h GLN 131 Cb 0.00 -0.12 -0.02 0.00 -0.05 0.00 0.00 27.48 27.29 1thb h GLN 131 CO -0.04 0.35 -0.01 0.87 -0.95 0.00 0.00 178.83 179.05 1thb h LYS 132 N 0.54 0.98 0.06 1.46 1.57 -0.76 -1.63 116.57 118.80 1thb h LYS 132 Ca 0.28 -0.32 -0.00 0.00 -1.87 0.00 0.00 60.65 58.74 1thb h LYS 132 Cb 0.24 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 32.47 1thb h LYS 132 CO -0.22 0.99 -0.03 0.28 -0.57 0.00 0.00 179.45 179.91 1thb h VAL 133 N 0.87 0.97 0.00 0.50 2.07 -0.16 0.25 116.25 120.75 1thb h VAL 133 Ca 0.16 -0.11 -0.05 0.00 0.82 0.00 0.00 66.70 67.51 1thb h VAL 133 Cb 0.56 1.05 -0.01 0.00 -1.52 0.00 0.00 31.29 31.37 1thb h VAL 133 CO 0.03 0.03 -0.24 -0.37 0.02 0.00 0.00 177.57 177.04 1thb h VAL 134 N -0.13 0.88 -0.37 2.57 -1.51 -0.08 0.42 116.25 118.03 1thb h VAL 134 Ca -0.01 -0.92 -0.15 0.00 -1.23 0.00 0.00 66.70 64.39 1thb h VAL 134 Cb 0.11 1.54 -0.01 0.00 -2.13 0.00 0.00 31.29 30.81 1thb h VAL 134 CO 0.01 0.24 -0.35 0.00 -1.23 0.00 0.00 177.57 176.24 1thb h ALA 135 N 1.76 0.54 -0.29 5.19 0.00 -1.03 0.13 119.26 125.56 1thb h ALA 135 Ca -0.00 -0.44 -0.03 0.00 0.00 0.00 0.00 54.91 54.44 1thb h ALA 135 Cb 0.53 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 1thb h ALA 135 CO 0.03 0.62 0.08 0.78 0.00 0.00 0.00 179.25 180.75 1thb h GLY 136 N 0.69 0.50 0.97 0.00 0.00 0.57 -0.72 103.07 105.08 1thb h GLY 136 Ca 0.06 -0.31 -0.05 0.00 0.00 0.00 0.00 47.33 47.04 1thb h GLY 136 CO 0.09 0.29 0.12 -2.08 0.00 0.00 0.00 176.54 174.95 1thb h VAL 137 N 0.31 1.24 -1.00 4.60 2.07 -0.05 0.15 116.25 123.56 1thb h VAL 137 Ca 0.09 -0.84 0.05 0.00 0.82 0.00 0.00 66.70 66.82 1thb h VAL 137 Cb 0.28 0.86 -0.06 0.00 -1.52 0.00 0.00 31.29 30.85 1thb h VAL 137 CO -0.00 0.30 0.66 0.00 0.02 0.00 0.00 177.57 178.55 1thb h ALA 138 N 0.98 1.36 -0.47 1.67 0.00 -0.47 0.92 119.26 123.25 1thb h ALA 138 Ca 0.15 -0.04 -0.05 0.00 0.00 0.00 0.00 54.91 54.97 1thb h ALA 138 Cb 0.33 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 1thb h ALA 138 CO 0.00 0.53 0.11 -0.91 0.00 0.00 0.00 179.25 178.97 1thb h ASN 139 N 1.25 0.72 -0.90 0.00 2.35 -0.80 0.37 115.58 118.58 1thb h ASN 139 Ca 0.41 -0.24 -0.01 0.00 -0.55 0.00 0.00 56.30 55.91 1thb h ASN 139 Cb 0.05 -0.19 -0.04 0.00 0.05 0.00 0.00 38.32 38.19 1thb h ASN 139 CO -0.14 0.78 0.52 0.00 -1.65 0.00 0.00 177.43 176.94 1thb h ALA 140 N 0.97 1.14 0.00 -0.83 0.00 -0.36 -1.49 119.26 118.70 1thb h ALA 140 Ca 0.15 -0.11 -0.07 0.00 0.00 0.00 0.00 54.91 54.87 1thb h ALA 140 Cb 0.34 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 1thb h ALA 140 CO 0.00 0.62 -0.35 -0.07 0.00 0.00 0.00 179.25 179.46 1thb h LEU 141 N 1.24 0.00 0.00 0.00 3.38 -0.56 -2.91 115.31 116.46 1thb h LEU 141 Ca 0.32 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.29 1thb h LEU 141 Cb -0.02 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.73 1thb h LEU 141 CO -0.06 0.35 -0.44 0.00 0.09 0.00 0.00 178.44 178.39 1thb n ALA 142 N -2.36 3.03 -0.18 1.53 0.00 0.10 -4.37 120.51 118.26 1thb n ALA 142 Ca -0.01 -0.25 -0.01 0.00 0.00 0.00 0.00 53.44 53.17 1thb n ALA 142 Cb 0.43 -1.22 0.09 0.00 0.00 0.00 0.00 19.45 18.75 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 0.20 -0.29 0.00 6.17 -1.07 -2.38 115.15 117.78 1thb h HIS 143 Ca 0.00 0.03 0.00 0.00 0.71 0.00 0.00 60.37 61.11 1thb h HIS 143 Cb 0.61 -0.00 0.00 0.00 2.52 0.00 0.00 27.41 30.54 1thb h HIS 143 CO 0.00 -0.01 0.00 1.63 0.71 0.00 0.00 177.93 180.26 1thb n LYS 144 N -5.11 2.16 -2.40 5.26 4.76 -1.26 -4.93 118.16 116.64 1thb n LYS 144 Ca 0.07 -1.25 -0.33 0.00 -2.87 0.00 0.00 58.31 53.94 1thb n LYS 144 Cb 0.28 -1.51 -0.03 0.00 -1.84 0.00 0.00 35.03 31.94 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 3.24 0.00 2.13 2.02 -0.90 -4.69 117.35 117.50 1thb s TYR 145 Ca 0.22 1.52 0.00 0.00 -0.37 0.00 0.00 57.07 58.44 1thb s TYR 145 Cb 0.14 -2.90 0.00 0.00 -0.40 0.00 0.00 41.96 38.80 1thb s TYR 145 CO 0.11 -0.59 0.00 -2.39 -1.57 0.00 0.00 175.55 171.11