#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1thb s LEU 2 N 0.00 4.14 0.71 6.55 1.43 -1.26 -4.96 118.68 125.29 1thb s LEU 2 Ca 0.00 2.09 -0.07 0.00 -1.03 0.00 0.00 54.13 55.12 1thb s LEU 2 Cb 0.00 -3.53 0.06 0.00 0.03 0.00 0.00 46.19 42.75 1thb s LEU 2 CO 0.00 -1.13 1.03 -0.94 0.23 0.00 0.00 176.35 175.54 1thb s SER 3 N 4.16 4.81 0.11 2.29 1.04 -1.26 -4.88 113.70 119.97 1thb s SER 3 Ca 0.77 0.49 -0.23 0.00 0.48 0.00 0.00 55.95 57.47 1thb s SER 3 Cb -0.32 -1.14 -0.08 0.00 0.10 0.00 0.00 66.02 64.58 1thb s SER 3 CO 0.31 -1.61 1.70 -0.65 0.98 0.00 0.00 173.24 173.97 1thb h PRO 4 N -0.63 -0.13 -0.46 4.02 0.11 -1.99 0.33 132.00 133.24 1thb h PRO 4 Ca -0.45 0.01 0.06 0.00 0.11 0.00 0.00 66.00 65.73 1thb h PRO 4 Cb 1.32 0.03 -0.05 0.00 0.11 0.00 0.00 31.00 32.41 1thb h PRO 4 CO 0.61 -0.09 0.17 0.00 -0.21 0.00 0.00 178.00 178.48 1thb h ALA 5 N 0.88 0.55 -0.06 -0.75 0.00 -1.99 -0.49 119.26 117.41 1thb h ALA 5 Ca 0.05 0.06 0.04 0.00 0.00 0.00 0.00 54.91 55.05 1thb h ALA 5 Cb 0.21 0.03 -0.05 0.00 0.00 0.00 0.00 17.79 17.98 1thb h ALA 5 CO -0.12 -0.22 -0.23 -0.44 0.00 0.00 0.00 179.25 178.23 1thb h ASP 6 N 0.34 -0.70 -0.50 0.00 3.32 -1.83 1.86 116.42 118.92 1thb h ASP 6 Ca 0.22 0.11 -0.01 0.00 0.02 0.00 0.00 57.03 57.36 1thb h ASP 6 Cb 0.21 0.30 -0.03 0.00 0.22 0.00 0.00 39.33 40.03 1thb h ASP 6 CO -0.22 -0.29 0.29 0.11 -1.72 0.00 0.00 179.24 177.42 1thb h LYS 7 N -0.33 0.71 -0.44 3.56 1.57 0.16 1.23 116.57 123.03 1thb h LYS 7 Ca 0.08 -0.07 -0.10 0.00 -1.87 0.00 0.00 60.65 58.69 1thb h LYS 7 Cb 0.44 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.59 1thb h LYS 7 CO -0.25 0.52 -0.13 1.79 -0.57 0.00 0.00 179.45 180.81 1thb h THR 8 N 0.72 1.27 -0.72 -0.16 1.35 0.50 0.21 112.91 116.09 1thb h THR 8 Ca 0.19 -1.25 0.02 0.00 -0.55 0.00 0.00 66.41 64.81 1thb h THR 8 Cb 0.01 1.16 -0.04 0.00 -1.73 0.00 0.00 68.15 67.55 1thb h THR 8 CO -0.03 0.43 0.46 0.78 -0.25 0.00 0.00 175.52 176.91 1thb h ASN 9 N 0.70 0.78 0.62 5.36 2.35 0.44 0.04 115.58 125.88 1thb h ASN 9 Ca 0.11 -0.01 -0.19 0.00 -0.55 0.00 0.00 56.30 55.66 1thb h ASN 9 Cb 0.68 -0.18 -0.01 0.00 0.05 0.00 0.00 38.32 38.85 1thb h ASN 9 CO 0.05 0.55 -0.85 -0.37 -1.65 0.00 0.00 177.43 175.16 1thb h VAL 10 N 0.92 1.51 -1.01 2.81 -1.51 0.20 -2.36 116.25 116.81 1thb h VAL 10 Ca 0.28 -2.62 0.01 0.00 -1.23 0.00 0.00 66.70 63.14 1thb h VAL 10 Cb -0.04 2.45 -0.05 0.00 -2.13 0.00 0.00 31.29 31.52 1thb h VAL 10 CO -0.09 0.76 0.67 0.11 -1.23 0.00 0.00 177.57 177.79 1thb h LYS 11 N 0.09 1.31 0.55 5.19 1.79 -0.13 0.10 116.57 125.47 1thb h LYS 11 Ca -0.03 -0.08 -0.03 0.00 -2.18 0.00 0.00 60.65 58.33 1thb h LYS 11 Cb 1.47 -0.30 0.00 0.00 -1.58 0.00 0.00 32.23 31.82 1thb h LYS 11 CO 0.13 0.87 -0.30 0.00 -1.08 0.00 0.00 179.45 179.06 1thb h ALA 12 N 1.38 -1.17 -0.45 3.86 0.00 -0.84 0.19 119.26 122.21 1thb h ALA 12 Ca 0.37 -0.17 0.08 0.00 0.00 0.00 0.00 54.91 55.19 1thb h ALA 12 Cb -0.13 0.37 -0.10 0.00 0.00 0.00 0.00 17.79 17.93 1thb h ALA 12 CO -0.09 -1.13 -0.40 0.00 0.00 0.00 0.00 179.25 177.63 1thb h ALA 13 N -1.53 -0.32 -0.86 0.00 0.00 -1.31 0.30 119.26 115.54 1thb h ALA 13 Ca -0.07 0.09 0.06 0.00 0.00 0.00 0.00 54.91 54.98 1thb h ALA 13 Cb 0.61 0.86 -0.05 0.00 0.00 0.00 0.00 17.79 19.21 1thb h ALA 13 CO 0.10 -0.81 0.56 2.35 0.00 0.00 0.00 179.25 181.45 1thb h TRP 14 N -0.28 0.99 -0.37 0.00 2.91 -1.03 -0.57 115.95 117.59 1thb h TRP 14 Ca 0.16 0.03 0.03 0.00 1.13 0.00 0.00 58.89 60.24 1thb h TRP 14 Cb 0.57 -0.33 -0.03 0.00 -0.51 0.00 0.00 29.16 28.86 1thb h TRP 14 CO -0.62 0.53 0.17 0.78 -1.03 0.00 0.00 178.44 178.26 1thb h GLY 15 N 0.98 0.50 2.00 2.65 0.00 0.14 -2.70 103.07 106.64 1thb h GLY 15 Ca 0.36 -0.11 -0.02 0.00 0.00 0.00 0.00 47.33 47.56 1thb h GLY 15 CO -0.13 0.07 -0.09 0.50 0.00 0.00 0.00 176.54 176.90 1thb h LYS 16 N 0.35 0.00 -0.22 4.80 1.79 0.04 -3.24 116.57 120.09 1thb h LYS 16 Ca 0.16 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.63 1thb h LYS 16 Cb 0.09 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 30.73 1thb h LYS 16 CO -0.13 0.09 0.14 0.28 -1.08 0.00 0.00 179.45 178.75 1thb h VAL 17 N 0.00 1.07 0.00 0.50 2.07 -1.12 -3.45 116.25 115.31 1thb h VAL 17 Ca -0.00 -0.15 0.00 0.00 0.82 0.00 0.00 66.70 67.37 1thb h VAL 17 Cb 0.69 0.77 0.00 0.00 -1.52 0.00 0.00 31.29 31.23 1thb h VAL 17 CO 0.01 0.07 0.00 0.61 0.02 0.00 0.00 177.57 178.28 1thb n GLY 18 N -1.10 1.90 0.00 2.17 0.00 -1.20 -0.42 105.19 106.53 1thb n GLY 18 Ca -0.03 0.49 0.10 0.00 0.00 0.00 0.00 46.02 46.58 1thb n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1thb n ALA 19 N 8.50 2.19 1.34 4.61 0.00 -1.26 -2.63 120.51 133.26 1thb n ALA 19 Ca 0.00 -0.12 0.13 0.00 0.00 0.00 0.00 53.44 53.46 1thb n ALA 19 Cb 0.00 -1.34 0.39 0.00 0.00 0.00 0.00 19.45 18.51 1thb n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1thb n HIS 20 N -1.13 0.00 -0.06 0.00 8.25 0.44 -4.52 115.22 118.20 1thb n HIS 20 Ca 0.13 0.00 -0.09 0.00 -0.26 0.00 0.00 57.72 57.50 1thb n HIS 20 Cb 0.11 -0.01 -0.03 0.00 1.12 0.00 0.00 29.99 31.19 1thb n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1thb h ALA 21 N 4.42 -0.28 -0.98 -1.41 0.00 -1.55 0.19 119.26 119.66 1thb h ALA 21 Ca 0.00 0.06 0.15 0.00 0.00 0.00 0.00 54.91 55.12 1thb h ALA 21 Cb 0.64 0.66 -0.09 0.00 0.00 0.00 0.00 17.79 19.01 1thb h ALA 21 CO 0.00 -0.76 0.61 0.78 0.00 0.00 0.00 179.25 179.88 1thb h GLY 22 N -0.32 1.55 0.80 0.00 0.00 -1.83 0.36 103.07 103.63 1thb h GLY 22 Ca 0.13 -0.37 -0.01 0.00 0.00 0.00 0.00 47.33 47.08 1thb h GLY 22 CO -0.45 0.09 -0.06 0.83 0.00 0.00 0.00 176.54 176.95 1thb h GLU 23 N 0.85 -0.16 -0.61 4.80 5.08 -1.64 -0.09 114.58 122.81 1thb h GLU 23 Ca 0.51 0.01 -0.07 0.00 -1.00 0.00 0.00 59.36 58.81 1thb h GLU 23 Cb 0.66 0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.93 1thb h GLU 23 CO -0.28 0.06 0.10 1.88 -1.00 0.00 0.00 179.01 179.78 1thb h TYR 24 N -0.37 1.04 0.36 4.33 0.99 0.07 0.47 116.97 123.86 1thb h TYR 24 Ca -0.02 -0.13 -0.00 0.00 2.00 0.00 0.00 58.73 60.58 1thb h TYR 24 Cb 0.30 -0.29 -0.02 0.00 1.00 0.00 0.00 36.73 37.72 1thb h TYR 24 CO -0.01 0.88 -0.33 0.78 -0.00 0.00 0.00 178.16 179.48 1thb h GLY 25 N 1.03 -0.78 1.17 3.88 0.00 -0.14 0.27 103.07 108.49 1thb h GLY 25 Ca 0.19 0.38 0.00 0.00 0.00 0.00 0.00 47.33 47.90 1thb h GLY 25 CO 0.01 -0.29 0.52 0.00 0.00 0.00 0.00 176.54 176.78 1thb h ALA 26 N -0.22 1.35 -0.44 3.60 0.00 -0.89 -0.57 119.26 122.10 1thb h ALA 26 Ca -0.02 -0.08 -0.05 0.00 0.00 0.00 0.00 54.91 54.75 1thb h ALA 26 Cb 0.64 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 1thb h ALA 26 CO -0.05 0.57 0.07 1.49 0.00 0.00 0.00 179.25 181.33 1thb h GLU 27 N 1.13 0.73 -0.85 0.00 4.81 -0.34 -0.65 114.58 119.41 1thb h GLU 27 Ca 0.30 -0.20 0.04 0.00 -0.13 0.00 0.00 59.36 59.38 1thb h GLU 27 Cb -0.08 -0.09 -0.06 0.00 0.63 0.00 0.00 28.75 29.16 1thb h GLU 27 CO -0.06 0.76 0.54 0.00 -0.73 0.00 0.00 179.01 179.52 1thb h ALA 28 N 0.94 1.14 -0.44 2.92 0.00 -0.10 0.27 119.26 123.99 1thb h ALA 28 Ca 0.13 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 54.98 1thb h ALA 28 Cb 0.38 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 1thb h ALA 28 CO 0.01 0.34 0.13 -0.07 0.00 0.00 0.00 179.25 179.66 1thb h LEU 29 N 1.03 0.66 -0.50 0.00 3.38 -0.73 -1.00 115.31 118.14 1thb h LEU 29 Ca 0.35 -0.22 0.02 0.00 0.09 0.00 0.00 57.88 58.13 1thb h LEU 29 Cb 0.07 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 40.62 1thb h LEU 29 CO -0.14 0.70 0.31 -0.08 0.09 0.00 0.00 178.44 179.32 1thb h GLU 30 N 0.58 0.60 -0.74 1.13 4.81 -0.44 0.89 114.58 121.41 1thb h GLU 30 Ca 0.14 -0.04 -0.04 0.00 -0.13 0.00 0.00 59.36 59.29 1thb h GLU 30 Cb 0.29 -0.13 -0.03 0.00 0.63 0.00 0.00 28.75 29.50 1thb h GLU 30 CO -0.00 0.39 0.30 0.00 -0.73 0.00 0.00 179.01 178.97 1thb h ARG 31 N 0.61 1.09 -0.46 1.92 3.08 -0.31 -1.02 114.38 119.30 1thb h ARG 31 Ca 0.20 -0.19 -0.03 0.00 0.07 0.00 0.00 59.98 60.03 1thb h ARG 31 Cb 0.00 -0.18 -0.02 0.00 0.08 0.00 0.00 29.97 29.85 1thb h ARG 31 CO -0.08 0.88 0.18 1.98 -1.07 0.00 0.00 179.97 181.86 1thb h MET 32 N 1.07 0.69 -0.67 0.04 4.05 0.03 0.19 114.93 120.33 1thb h MET 32 Ca 0.25 -0.13 -0.04 0.00 -0.28 0.00 0.00 59.70 59.50 1thb h MET 32 Cb 0.20 -0.11 -0.03 0.00 -0.80 0.00 0.00 31.60 30.85 1thb h MET 32 CO -0.02 0.63 0.26 0.74 0.23 0.00 0.00 176.91 178.75 1thb h PHE 33 N 0.60 0.99 0.15 1.39 0.04 -0.73 0.60 116.94 119.98 1thb h PHE 33 Ca 0.15 -0.06 -0.30 0.00 2.80 0.00 0.00 57.97 60.56 1thb h PHE 33 Cb 0.20 -0.30 0.03 0.00 2.20 0.00 0.00 35.95 38.08 1thb h PHE 33 CO 0.00 0.76 -1.28 -0.07 -0.60 0.00 0.00 178.31 177.12 1thb h LEU 34 N 0.96 0.78 -0.01 1.54 3.38 -1.04 -3.23 115.31 117.69 1thb h LEU 34 Ca 0.23 -0.76 -0.13 0.00 0.09 0.00 0.00 57.88 57.31 1thb h LEU 34 Cb 0.19 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.67 1thb h LEU 34 CO -0.02 1.57 -0.62 0.28 0.09 0.00 0.00 178.44 179.74 1thb h SER 35 N 0.21 0.00 -2.34 -0.43 0.02 -0.41 -3.38 113.55 107.22 1thb h SER 35 Ca -0.19 0.00 -0.59 0.00 -0.84 0.00 0.00 61.79 60.17 1thb h SER 35 Cb 1.96 0.00 -0.39 0.00 0.14 0.00 0.00 62.40 64.11 1thb h SER 35 CO 0.24 0.62 -0.91 0.49 -1.14 0.00 0.00 176.83 176.13 1thb n PHE 36 N -3.26 0.48 0.30 3.45 3.01 0.21 -4.98 117.46 116.66 1thb n PHE 36 Ca 0.01 -3.65 0.19 0.00 1.01 0.00 0.00 57.45 55.01 1thb n PHE 36 Cb 0.78 -0.17 0.99 0.00 -0.01 0.00 0.00 39.48 41.07 1thb n PHE 36 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1thb h PRO 37 N 4.90 0.00 0.00 -1.08 0.13 -1.71 -0.93 132.00 133.31 1thb h PRO 37 Ca 0.18 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 65.31 1thb h PRO 37 Cb 0.84 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.97 1thb h PRO 37 CO 0.51 0.00 -0.02 1.79 -0.23 0.00 0.00 178.00 180.06 1thb h THR 38 N 0.00 0.34 0.00 1.56 1.35 -1.90 0.35 112.91 114.61 1thb h THR 38 Ca 0.02 -0.09 -0.02 0.00 -0.55 0.00 0.00 66.41 65.78 1thb h THR 38 Cb 0.30 1.06 -0.00 0.00 -1.73 0.00 0.00 68.15 67.78 1thb h THR 38 CO -0.00 0.02 -0.09 0.71 -0.25 0.00 0.00 175.52 175.90 1thb h THR 39 N 0.00 0.30 0.00 6.82 1.35 -1.48 -2.13 112.91 117.77 1thb h THR 39 Ca -0.00 -0.64 0.00 0.00 -0.55 0.00 0.00 66.41 65.22 1thb h THR 39 Cb 0.06 1.49 0.00 0.00 -1.73 0.00 0.00 68.15 67.97 1thb h THR 39 CO 0.00 0.09 0.00 0.11 -0.25 0.00 0.00 175.52 175.47 1thb h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.09 -2.69 116.57 119.08 1thb h LYS 40 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1thb h LYS 40 Cb 0.48 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.79 1thb h LYS 40 CO 0.01 0.00 0.00 1.79 -0.57 0.00 0.00 179.45 180.68 1thb h THR 41 N 0.00 0.00 -0.00 -0.16 1.35 -1.54 -1.05 112.91 111.51 1thb h THR 41 Ca 0.00 -0.04 0.00 0.00 -0.55 0.00 0.00 66.41 65.82 1thb h THR 41 Cb 0.28 0.95 0.00 0.00 -1.73 0.00 0.00 68.15 67.66 1thb h THR 41 CO 0.00 0.00 -0.20 -1.22 -0.25 0.00 0.00 175.52 173.85 1thb n TYR 42 N -2.94 0.00 -2.58 4.73 4.01 -1.01 -4.27 117.16 115.10 1thb n TYR 42 Ca -0.02 0.00 -0.15 0.00 -0.16 0.00 0.00 57.90 57.56 1thb n TYR 42 Cb 0.08 -0.17 0.02 0.00 -0.31 0.00 0.00 39.34 38.96 1thb n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1thb n PHE 43 N -0.89 2.02 0.25 -0.72 3.01 -0.40 -4.86 117.46 115.87 1thb n PHE 43 Ca 0.12 -2.86 0.10 0.00 1.01 0.00 0.00 57.45 55.83 1thb n PHE 43 Cb 0.31 -0.26 0.66 0.00 -0.01 0.00 0.00 39.48 40.19 1thb n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1thb h PRO 44 N 2.80 0.00 -0.01 -1.08 0.13 -1.74 -1.18 132.00 130.92 1thb h PRO 44 Ca 0.06 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.19 1thb h PRO 44 Cb 1.10 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.23 1thb h PRO 44 CO 0.62 0.13 -0.03 -2.39 -0.23 0.00 0.00 178.00 176.09 1thb n HIS 45 N -3.95 0.00 -3.78 1.56 1.44 -1.26 -4.84 115.22 104.38 1thb n HIS 45 Ca -0.02 0.00 -0.27 0.00 -2.01 0.00 0.00 57.72 55.41 1thb n HIS 45 Cb 0.22 -0.06 -0.03 0.00 0.12 0.00 0.00 29.99 30.23 1thb n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1thb s PHE 46 N -2.16 3.49 -0.43 -1.40 2.99 -0.45 -5.05 117.98 114.98 1thb s PHE 46 Ca 0.39 0.27 -0.23 0.00 0.00 0.00 0.00 56.93 57.37 1thb s PHE 46 Cb 0.21 -1.79 0.02 0.00 0.00 0.00 0.00 43.02 41.46 1thb s PHE 46 CO 0.39 0.44 0.76 0.34 -0.00 0.00 0.00 175.22 177.15 1thb s ASP 47 N -3.12 6.43 0.00 1.36 2.15 -1.26 -4.88 116.67 117.35 1thb s ASP 47 Ca 0.37 -0.02 0.25 0.00 0.43 0.00 0.00 52.55 53.58 1thb s ASP 47 Cb -0.11 -2.38 0.70 0.00 -0.30 0.00 0.00 42.92 40.83 1thb s ASP 47 CO 0.29 -0.85 1.54 0.18 -0.17 0.00 0.00 175.17 176.16 1thb n LEU 48 N 6.58 2.14 -4.66 -1.34 4.77 -1.26 -4.29 117.00 118.94 1thb n LEU 48 Ca 0.02 -0.79 -0.36 0.00 -0.03 0.00 0.00 56.01 54.85 1thb n LEU 48 Cb 0.48 -0.05 0.09 0.00 -2.33 0.00 0.00 43.42 41.60 1thb n LEU 48 CO 0.57 0.39 0.68 -1.54 -1.33 0.00 0.00 177.39 176.16 1thb n SER 49 N 0.66 1.05 -4.59 -1.43 3.41 -1.26 -4.83 113.62 106.62 1thb n SER 49 Ca 0.17 0.71 -0.51 0.00 -0.26 0.00 0.00 58.87 58.98 1thb n SER 49 Cb 0.44 -1.46 -0.06 0.00 -0.26 0.00 0.00 64.21 62.86 1thb n SER 49 CO 0.00 0.00 0.00 1.57 -0.16 0.00 0.00 175.04 176.45 1thb n HIS 50 N -2.40 1.96 -1.73 7.33 -0.00 -1.26 -0.15 115.22 118.97 1thb n HIS 50 Ca 0.14 0.22 -0.12 0.00 0.46 0.00 0.00 57.72 58.42 1thb n HIS 50 Cb 0.49 -2.57 -0.03 0.00 -0.12 0.00 0.00 29.99 27.76 1thb n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1thb n GLY 51 N 5.31 0.66 3.65 1.57 0.00 -1.26 -4.97 105.19 110.15 1thb n GLY 51 Ca 0.31 -0.45 -0.43 0.00 0.00 0.00 0.00 46.02 45.46 1thb n GLY 51 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1thb n SER 52 N -0.02 2.05 0.20 1.61 2.88 0.79 -4.85 113.62 116.28 1thb n SER 52 Ca -0.13 1.16 0.04 0.00 -1.33 0.00 0.00 58.87 58.62 1thb n SER 52 Cb 0.48 -1.41 0.40 0.00 -0.75 0.00 0.00 64.21 62.94 1thb n SER 52 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1thb h ALA 53 N 2.16 1.31 -0.23 -1.46 0.00 -1.89 0.01 119.26 119.16 1thb h ALA 53 Ca -0.44 -0.31 -0.13 0.00 0.00 0.00 0.00 54.91 54.03 1thb h ALA 53 Cb 1.31 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 19.04 1thb h ALA 53 CO 0.61 0.43 -0.37 1.96 0.00 0.00 0.00 179.25 181.88 1thb h GLN 54 N 0.00 0.66 -0.21 0.00 4.20 -1.90 0.12 115.11 117.98 1thb h GLN 54 Ca -0.00 -0.40 -0.02 0.00 0.06 0.00 0.00 58.65 58.28 1thb h GLN 54 Cb 0.65 0.04 -0.01 0.00 0.30 0.00 0.00 27.48 28.46 1thb h GLN 54 CO 0.04 1.02 0.04 0.28 -0.67 0.00 0.00 178.83 179.54 1thb h VAL 55 N 0.37 1.22 -0.84 -0.54 2.07 -1.68 0.83 116.25 117.68 1thb h VAL 55 Ca 0.02 -0.72 -0.00 0.00 0.82 0.00 0.00 66.70 66.82 1thb h VAL 55 Cb 0.96 1.29 -0.04 0.00 -1.52 0.00 0.00 31.29 31.97 1thb h VAL 55 CO 0.08 0.22 0.51 0.11 0.02 0.00 0.00 177.57 178.52 1thb h LYS 56 N 0.15 1.14 -0.20 1.57 1.57 -0.92 -0.52 116.57 119.37 1thb h LYS 56 Ca 0.07 -0.10 0.03 0.00 -1.87 0.00 0.00 60.65 58.77 1thb h LYS 56 Cb 0.30 -0.24 -0.03 0.00 0.08 0.00 0.00 32.23 32.35 1thb h LYS 56 CO 0.00 0.80 0.04 0.78 -0.57 0.00 0.00 179.45 180.51 1thb h GLY 57 N 1.15 0.23 1.12 3.86 0.00 -0.44 -1.07 103.07 107.92 1thb h GLY 57 Ca 0.30 -0.02 -0.07 0.00 0.00 0.00 0.00 47.33 47.54 1thb h GLY 57 CO -0.06 -0.00 0.12 0.84 0.00 0.00 0.00 176.54 177.44 1thb h HIS 58 N 0.12 1.14 -0.75 5.60 -0.00 0.12 -1.41 115.15 119.97 1thb h HIS 58 Ca 0.09 -0.15 0.09 0.00 -0.00 0.00 0.00 60.37 60.40 1thb h HIS 58 Cb 0.09 -0.32 -0.07 0.00 -0.00 0.00 0.00 27.41 27.11 1thb h HIS 58 CO -0.14 0.95 0.40 0.78 -0.00 0.00 0.00 177.93 179.92 1thb h GLY 59 N 1.05 1.13 0.80 5.26 0.00 -0.91 0.46 103.07 110.86 1thb h GLY 59 Ca 0.20 -0.27 -0.01 0.00 0.00 0.00 0.00 47.33 47.26 1thb h GLY 59 CO 0.01 0.11 0.02 1.70 0.00 0.00 0.00 176.54 178.38 1thb h LYS 60 N 0.70 0.15 -0.73 4.80 3.64 -0.81 0.67 116.57 124.98 1thb h LYS 60 Ca 0.36 -0.04 0.03 0.00 -1.27 0.00 0.00 60.65 59.72 1thb h LYS 60 Cb 0.32 -0.02 -0.04 0.00 -0.41 0.00 0.00 32.23 32.08 1thb h LYS 60 CO -0.24 0.35 0.47 0.87 -2.27 0.00 0.00 179.45 178.62 1thb h LYS 61 N -0.07 0.89 -0.48 1.90 1.57 -0.04 0.37 116.57 120.72 1thb h LYS 61 Ca 0.03 -0.05 -0.06 0.00 -1.87 0.00 0.00 60.65 58.70 1thb h LYS 61 Cb 0.27 -0.20 -0.02 0.00 0.08 0.00 0.00 32.23 32.36 1thb h LYS 61 CO 0.00 0.59 0.08 0.28 -0.57 0.00 0.00 179.45 179.83 1thb h VAL 62 N 0.92 1.25 -0.25 0.50 2.07 0.04 -0.57 116.25 120.21 1thb h VAL 62 Ca 0.29 -0.92 0.02 0.00 0.82 0.00 0.00 66.70 66.90 1thb h VAL 62 Cb -0.01 0.92 -0.02 0.00 -1.52 0.00 0.00 31.29 30.65 1thb h VAL 62 CO -0.10 0.33 0.12 0.00 0.02 0.00 0.00 177.57 177.93 1thb h ALA 63 N 0.96 0.30 -0.82 1.67 0.00 0.13 -1.17 119.26 120.33 1thb h ALA 63 Ca 0.15 0.01 0.06 0.00 0.00 0.00 0.00 54.91 55.13 1thb h ALA 63 Cb 0.40 -0.03 -0.06 0.00 0.00 0.00 0.00 17.79 18.10 1thb h ALA 63 CO 0.01 -0.29 0.50 -0.44 0.00 0.00 0.00 179.25 179.03 1thb h ASP 64 N 0.25 0.78 -0.38 0.00 3.45 -0.23 -0.82 116.42 119.46 1thb h ASP 64 Ca 0.11 0.02 -0.04 0.00 0.43 0.00 0.00 57.03 57.54 1thb h ASP 64 Cb 0.04 -0.14 -0.02 0.00 -0.56 0.00 0.00 39.33 38.65 1thb h ASP 64 CO -0.08 0.50 0.10 0.00 -1.57 0.00 0.00 179.24 178.19 1thb h ALA 65 N 1.39 1.33 -0.81 3.45 0.00 -0.27 -2.66 119.26 121.68 1thb h ALA 65 Ca 0.36 -0.18 -0.03 0.00 0.00 0.00 0.00 54.91 55.05 1thb h ALA 65 Cb 0.17 -0.19 -0.04 0.00 0.00 0.00 0.00 17.79 17.74 1thb h ALA 65 CO -0.17 0.48 0.38 -0.07 0.00 0.00 0.00 179.25 179.86 1thb h LEU 66 N 0.67 1.08 -0.64 0.00 3.38 -0.01 -1.17 115.31 118.62 1thb h LEU 66 Ca 0.15 -0.14 0.06 0.00 0.09 0.00 0.00 57.88 58.03 1thb h LEU 66 Cb 0.26 -0.28 -0.05 0.00 0.09 0.00 0.00 40.66 40.68 1thb h LEU 66 CO -0.00 0.92 0.35 0.74 0.09 0.00 0.00 178.44 180.54 1thb h THR 67 N 1.16 0.96 -0.53 0.22 2.02 -1.14 0.37 112.91 115.97 1thb h THR 67 Ca 0.28 -0.22 -0.11 0.00 0.77 0.00 0.00 66.41 67.12 1thb h THR 67 Cb 0.14 0.26 -0.02 0.00 -1.74 0.00 0.00 68.15 66.79 1thb h THR 67 CO -0.03 0.12 -0.11 -1.13 0.37 0.00 0.00 175.52 174.74 1thb h ASN 68 N 0.65 1.01 -0.54 4.18 -1.24 -1.15 0.20 115.58 118.69 1thb h ASN 68 Ca 0.29 -0.35 -0.10 0.00 0.71 0.00 0.00 56.30 56.85 1thb h ASN 68 Cb 0.18 -0.27 -0.02 0.00 0.73 0.00 0.00 38.32 38.94 1thb h ASN 68 CO -0.18 1.13 -0.04 0.00 -1.29 0.00 0.00 177.43 177.05 1thb h ALA 69 N 0.92 0.73 0.03 1.57 0.00 -0.59 -1.04 119.26 120.87 1thb h ALA 69 Ca 0.14 -0.31 -0.00 0.00 0.00 0.00 0.00 54.91 54.73 1thb h ALA 69 Cb 0.67 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 18.27 1thb h ALA 69 CO 0.05 0.58 -0.02 0.28 0.00 0.00 0.00 179.25 180.15 1thb h VAL 70 N 0.85 1.03 -0.85 0.00 2.07 0.24 0.35 116.25 119.95 1thb h VAL 70 Ca 0.15 -0.21 0.11 0.00 0.82 0.00 0.00 66.70 67.56 1thb h VAL 70 Cb 0.58 1.17 -0.08 0.00 -1.52 0.00 0.00 31.29 31.45 1thb h VAL 70 CO 0.03 0.05 0.48 0.00 0.02 0.00 0.00 177.57 178.16 1thb h ALA 71 N 0.83 1.23 -0.95 1.67 0.00 -0.57 -2.41 119.26 119.05 1thb h ALA 71 Ca -0.00 0.04 -0.53 0.00 0.00 0.00 0.00 54.91 54.42 1thb h ALA 71 Cb 0.12 -0.12 -0.29 0.00 0.00 0.00 0.00 17.79 17.50 1thb h ALA 71 CO 0.01 0.08 0.63 0.72 0.00 0.00 0.00 179.25 180.69 1thb n HIS 72 N -4.75 2.97 -0.38 0.00 8.25 -0.40 -4.72 115.22 116.19 1thb n HIS 72 Ca 0.15 -2.08 0.30 0.00 -0.26 0.00 0.00 57.72 55.83 1thb n HIS 72 Cb 0.31 -1.01 0.57 0.00 1.12 0.00 0.00 29.99 30.98 1thb n HIS 72 CO 0.00 0.00 0.00 -0.39 0.64 0.00 0.00 176.34 176.59 1thb h VAL 73 N 1.01 0.24 0.00 1.59 -1.51 0.24 0.86 116.25 118.68 1thb h VAL 73 Ca 0.60 -0.07 -0.02 0.00 -1.23 0.00 0.00 66.70 65.98 1thb h VAL 73 Cb 2.37 0.01 -0.00 0.00 -2.13 0.00 0.00 31.29 31.54 1thb h VAL 73 CO 1.15 0.04 -0.08 0.44 -1.23 0.00 0.00 177.57 177.89 1thb h ASP 74 N 0.21 0.00 -0.71 4.19 3.32 -1.84 -3.35 116.42 118.23 1thb h ASP 74 Ca 0.75 0.00 -0.31 0.00 0.02 0.00 0.00 57.03 57.49 1thb h ASP 74 Cb 2.07 0.00 -0.35 0.00 0.22 0.00 0.00 39.33 41.27 1thb h ASP 74 CO -0.48 0.08 -1.02 -0.67 -1.72 0.00 0.00 179.24 175.43 1thb n ASP 75 N -3.21 0.83 -0.08 6.45 2.03 0.27 -4.99 116.55 117.86 1thb n ASP 75 Ca 0.00 -2.54 -0.07 0.00 0.52 0.00 0.00 54.79 52.70 1thb n ASP 75 Cb 0.35 -0.24 0.00 0.00 -0.72 0.00 0.00 41.12 40.51 1thb n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1thb h MET 76 N 2.70 0.23 -0.89 -0.67 2.86 -1.65 0.81 114.93 118.32 1thb h MET 76 Ca -0.15 -0.01 0.24 0.00 -2.06 0.00 0.00 59.70 57.72 1thb h MET 76 Cb 1.22 -0.05 -0.14 0.00 0.06 0.00 0.00 31.60 32.68 1thb h MET 76 CO 0.33 0.15 0.26 -1.35 1.06 0.00 0.00 176.91 177.37 1thb h PRO 77 N 0.24 0.21 0.04 -0.22 0.11 -1.94 1.84 132.00 132.28 1thb h PRO 77 Ca 0.14 -0.01 -0.07 0.00 0.11 0.00 0.00 66.00 66.16 1thb h PRO 77 Cb 0.11 -0.05 0.01 0.00 0.11 0.00 0.00 31.00 31.18 1thb h PRO 77 CO -0.14 0.14 -0.31 -0.91 -0.21 0.00 0.00 178.00 176.56 1thb h ASN 78 N 0.21 0.20 -0.98 -2.05 4.21 -1.76 -1.49 115.58 113.92 1thb h ASN 78 Ca 0.57 -0.92 0.18 0.00 1.21 0.00 0.00 56.30 57.34 1thb h ASN 78 Cb 1.17 -0.06 -0.09 0.00 -1.12 0.00 0.00 38.32 38.21 1thb h ASN 78 CO -0.66 1.11 0.61 0.00 -1.29 0.00 0.00 177.43 177.20 1thb h ALA 79 N 0.10 1.76 -0.43 -0.83 0.00 0.30 -2.89 119.26 117.27 1thb h ALA 79 Ca -0.05 0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1thb h ALA 79 Cb 1.19 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.89 1thb h ALA 79 CO 0.06 -0.09 0.00 1.28 0.00 0.00 0.00 179.25 180.50 1thb n LEU 80 N -4.69 3.90 -0.29 0.00 4.77 0.60 -4.72 117.00 116.57 1thb n LEU 80 Ca 0.22 -2.49 0.04 0.00 -0.03 0.00 0.00 56.01 53.75 1thb n LEU 80 Cb 0.56 -0.45 0.18 0.00 -2.33 0.00 0.00 43.42 41.38 1thb n LEU 80 CO 0.24 0.74 1.13 0.77 -1.33 0.00 0.00 177.39 178.94 1thb h SER 81 N 2.69 0.64 -0.75 -1.43 4.64 -1.04 -0.41 113.55 117.88 1thb h SER 81 Ca 0.00 0.06 0.09 0.00 -0.47 0.00 0.00 61.79 61.47 1thb h SER 81 Cb 1.22 -0.06 -0.07 0.00 -0.31 0.00 0.00 62.40 63.18 1thb h SER 81 CO 0.16 0.34 0.40 0.00 -0.87 0.00 0.00 176.83 176.86 1thb h ALA 82 N 1.48 1.05 -0.22 5.18 0.00 -1.84 0.49 119.26 125.39 1thb h ALA 82 Ca 0.41 0.04 -0.18 0.00 0.00 0.00 0.00 54.91 55.18 1thb h ALA 82 Cb 0.43 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.13 1thb h ALA 82 CO -0.27 0.02 -0.59 1.25 0.00 0.00 0.00 179.25 179.66 1thb h LEU 83 N 0.69 0.89 -0.83 0.00 5.85 -1.72 0.88 115.31 121.07 1thb h LEU 83 Ca 0.36 -0.57 -0.10 0.00 0.84 0.00 0.00 57.88 58.41 1thb h LEU 83 Cb 0.35 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 41.10 1thb h LEU 83 CO -0.25 1.31 -0.19 0.77 -0.34 0.00 0.00 178.44 179.74 1thb h SER 84 N 0.52 0.67 0.17 1.25 4.64 -0.25 -1.18 113.55 119.36 1thb h SER 84 Ca -0.01 -0.22 0.00 0.00 -0.47 0.00 0.00 61.79 61.10 1thb h SER 84 Cb 1.20 -0.18 -0.02 0.00 -0.31 0.00 0.00 62.40 63.10 1thb h SER 84 CO 0.13 0.86 -0.17 0.44 -0.87 0.00 0.00 176.83 177.21 1thb h ASP 85 N 0.60 -0.46 -0.37 4.97 3.32 0.09 0.26 116.42 124.83 1thb h ASP 85 Ca 0.09 0.05 0.07 0.00 0.02 0.00 0.00 57.03 57.26 1thb h ASP 85 Cb 0.65 0.16 -0.07 0.00 0.22 0.00 0.00 39.33 40.29 1thb h ASP 85 CO 0.05 -0.26 -0.09 0.25 -1.72 0.00 0.00 179.24 177.47 1thb h LEU 86 N -0.37 -0.34 -0.48 1.55 5.85 -0.54 0.16 115.31 121.13 1thb h LEU 86 Ca 0.00 0.11 -0.15 0.00 0.84 0.00 0.00 57.88 58.69 1thb h LEU 86 Cb 0.36 0.23 -0.01 0.00 0.37 0.00 0.00 40.66 41.60 1thb h LEU 86 CO -0.05 -0.12 -0.32 0.45 -0.34 0.00 0.00 178.44 178.06 1thb h HIS 87 N 0.00 1.07 -0.40 1.25 3.86 -1.05 -1.79 115.15 118.08 1thb h HIS 87 Ca 0.18 -0.29 -0.11 0.00 -1.16 0.00 0.00 60.37 58.98 1thb h HIS 87 Cb 0.27 -0.24 -0.01 0.00 1.06 0.00 0.00 27.41 28.49 1thb h HIS 87 CO -0.33 1.10 -0.18 0.00 0.86 0.00 0.00 177.93 179.38 1thb h ALA 88 N 0.87 0.56 0.00 2.45 0.00 0.10 0.96 119.26 124.20 1thb h ALA 88 Ca 0.08 -0.36 0.00 0.00 0.00 0.00 0.00 54.91 54.62 1thb h ALA 88 Cb 0.90 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.55 1thb h ALA 88 CO 0.08 0.51 -1.63 0.72 0.00 0.00 0.00 179.25 178.93 1thb n HIS 89 N -4.24 0.00 0.02 0.00 8.25 0.51 -4.50 115.22 115.26 1thb n HIS 89 Ca -0.01 0.00 -0.02 0.00 -0.26 0.00 0.00 57.72 57.43 1thb n HIS 89 Cb 0.42 -0.33 -0.01 0.00 1.12 0.00 0.00 29.99 31.20 1thb n HIS 89 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 1thb n LYS 90 N -1.99 0.09 -0.01 -0.41 3.00 -0.80 -4.86 118.16 113.18 1thb n LYS 90 Ca -0.02 0.04 -0.13 0.00 -0.00 0.00 0.00 58.31 58.19 1thb n LYS 90 Cb 0.39 -0.61 -0.09 0.00 0.00 0.00 0.00 35.03 34.72 1thb n LYS 90 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.40 177.33 1thb h LEU 91 N -0.17 0.04 -1.26 3.14 3.38 -1.46 -3.48 115.31 115.50 1thb h LEU 91 Ca 0.00 -0.36 -0.42 0.00 0.09 0.00 0.00 57.88 57.19 1thb h LEU 91 Cb 0.17 -0.01 0.06 0.00 0.09 0.00 0.00 40.66 40.97 1thb h LEU 91 CO 0.00 0.38 -0.76 0.54 0.09 0.00 0.00 178.44 178.69 1thb n ARG 92 N -4.89 -6.10 -2.16 1.13 1.74 0.33 -4.94 116.66 101.76 1thb n ARG 92 Ca -0.08 0.69 -0.41 0.00 -0.77 0.00 0.00 57.85 57.28 1thb n ARG 92 Cb 0.20 -5.55 -0.03 0.00 -1.02 0.00 0.00 32.46 26.06 1thb n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1thb s VAL 93 N -3.41 2.99 0.25 1.55 1.01 -1.25 -4.96 120.40 116.58 1thb s VAL 93 Ca 0.38 0.86 -0.31 0.00 0.00 0.00 0.00 61.98 62.91 1thb s VAL 93 Cb -0.18 -3.55 -0.12 0.00 0.00 0.00 0.00 36.38 32.53 1thb s VAL 93 CO 0.79 0.15 1.62 -0.67 0.00 0.00 0.00 175.10 176.99 1thb n ASP 94 N 2.08 3.75 0.19 3.32 2.03 -1.26 -4.85 116.55 121.82 1thb n ASP 94 Ca 0.05 1.11 0.18 0.00 0.52 0.00 0.00 54.79 56.65 1thb n ASP 94 Cb 0.42 -1.56 0.79 0.00 -0.72 0.00 0.00 41.12 40.05 1thb n ASP 94 CO 0.00 0.00 0.00 -0.65 -1.92 0.00 0.00 177.20 174.63 1thb h PRO 95 N 5.53 0.00 0.00 -0.67 0.11 -1.99 -1.29 132.00 133.69 1thb h PRO 95 Ca -0.45 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.65 1thb h PRO 95 Cb 1.22 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.33 1thb h PRO 95 CO 0.86 0.00 -0.05 -0.39 -0.21 0.00 0.00 178.00 178.20 1thb h VAL 96 N 0.00 0.25 0.00 3.15 -1.51 -2.04 -2.01 116.25 114.10 1thb h VAL 96 Ca 0.11 -0.39 -0.10 0.00 -1.23 0.00 0.00 66.70 65.09 1thb h VAL 96 Cb 0.86 1.30 -0.01 0.00 -2.13 0.00 0.00 31.29 31.31 1thb h VAL 96 CO -0.00 0.05 -0.49 0.78 -1.23 0.00 0.00 177.57 176.68 1thb h ASN 97 N 0.00 0.00 -0.94 4.19 4.21 -1.59 -3.06 115.58 118.39 1thb h ASN 97 Ca -0.00 0.00 0.04 0.00 1.21 0.00 0.00 56.30 57.55 1thb h ASN 97 Cb 0.30 0.00 -0.06 0.00 -1.12 0.00 0.00 38.32 37.44 1thb h ASN 97 CO 0.01 0.49 0.61 -0.26 -1.29 0.00 0.00 177.43 176.99 1thb h PHE 98 N 0.00 1.13 -0.97 1.19 0.04 -1.54 -1.52 116.94 115.28 1thb h PHE 98 Ca -0.00 0.03 0.05 0.00 2.80 0.00 0.00 57.97 60.84 1thb h PHE 98 Cb 0.94 -0.37 -0.06 0.00 2.20 0.00 0.00 35.95 38.66 1thb h PHE 98 CO 0.00 0.63 0.63 0.87 -0.60 0.00 0.00 178.31 179.84 1thb h LYS 99 N 1.15 1.16 -0.24 1.51 1.57 -1.70 -0.78 116.57 119.24 1thb h LYS 99 Ca 0.39 -0.07 -0.11 0.00 -1.87 0.00 0.00 60.65 58.98 1thb h LYS 99 Cb 0.06 -0.26 -0.00 0.00 0.08 0.00 0.00 32.23 32.10 1thb h LYS 99 CO -0.14 0.76 -0.29 -0.07 -0.57 0.00 0.00 179.45 179.15 1thb h LEU 100 N 1.19 0.66 -0.49 2.94 3.38 -1.36 -1.72 115.31 119.92 1thb h LEU 100 Ca 0.40 -0.49 -0.11 0.00 0.09 0.00 0.00 57.88 57.77 1thb h LEU 100 Cb 0.06 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 40.61 1thb h LEU 100 CO -0.13 1.03 -0.11 0.25 0.09 0.00 0.00 178.44 179.56 1thb h LEU 101 N 0.32 0.94 -0.32 1.67 5.85 -1.35 -2.46 115.31 119.97 1thb h LEU 101 Ca 0.03 -0.36 -0.01 0.00 0.84 0.00 0.00 57.88 58.39 1thb h LEU 101 Cb 0.86 -0.26 -0.01 0.00 0.37 0.00 0.00 40.66 41.62 1thb h LEU 101 CO 0.07 1.08 0.17 0.28 -0.34 0.00 0.00 178.44 179.71 1thb h SER 102 N 0.79 0.39 0.06 1.25 0.02 -0.99 -0.73 113.55 114.35 1thb h SER 102 Ca 0.12 -0.08 0.03 0.00 -0.84 0.00 0.00 61.79 61.02 1thb h SER 102 Cb 0.67 -0.10 -0.05 0.00 0.14 0.00 0.00 62.40 63.06 1thb h SER 102 CO 0.05 0.36 -0.33 -0.74 -1.14 0.00 0.00 176.83 175.04 1thb h HIS 103 N 0.39 -0.89 -0.41 3.45 -0.00 -1.32 0.26 115.15 116.63 1thb h HIS 103 Ca 0.11 0.02 0.05 0.00 -0.00 0.00 0.00 60.37 60.55 1thb h HIS 103 Cb 0.06 0.39 -0.02 0.00 -0.00 0.00 0.00 27.41 27.83 1thb h HIS 103 CO -0.03 -0.42 0.27 0.00 -0.00 0.00 0.00 177.93 177.75 1thb h LEU 105 N 0.36 0.77 -0.08 0.00 3.38 -0.45 -1.12 115.31 118.17 1thb h LEU 105 Ca 0.17 -0.65 -0.00 0.00 0.09 0.00 0.00 57.88 57.49 1thb h LEU 105 Cb 0.24 -0.24 -0.00 0.00 0.09 0.00 0.00 40.66 40.74 1thb h LEU 105 CO -0.04 1.46 0.05 0.25 0.09 0.00 0.00 178.44 180.25 1thb h LEU 106 N 0.30 0.10 -0.29 1.67 5.85 0.24 -1.17 115.31 122.00 1thb h LEU 106 Ca -0.13 -0.04 0.02 0.00 0.84 0.00 0.00 57.88 58.57 1thb h LEU 106 Cb 1.74 -0.02 -0.02 0.00 0.37 0.00 0.00 40.66 42.73 1thb h LEU 106 CO 0.20 0.11 0.14 0.58 -0.34 0.00 0.00 178.44 179.13 1thb h VAL 107 N 0.08 0.98 -0.50 1.05 2.07 -0.99 -0.62 116.25 118.31 1thb h VAL 107 Ca 0.03 -0.10 0.10 0.00 0.82 0.00 0.00 66.70 67.54 1thb h VAL 107 Cb 0.03 0.66 -0.08 0.00 -1.52 0.00 0.00 31.29 30.38 1thb h VAL 107 CO -0.01 0.05 0.02 0.74 0.02 0.00 0.00 177.57 178.40 1thb h THR 108 N 0.30 0.63 0.32 2.57 2.02 -0.85 -2.73 112.91 115.16 1thb h THR 108 Ca 0.12 -0.05 -0.02 0.00 0.77 0.00 0.00 66.41 67.24 1thb h THR 108 Cb 0.04 0.48 0.00 0.00 -1.74 0.00 0.00 68.15 66.93 1thb h THR 108 CO -0.09 0.03 -0.15 -0.07 0.37 0.00 0.00 175.52 175.61 1thb h LEU 109 N 0.14 -0.36 -0.94 2.58 3.38 -0.67 -2.84 115.31 116.60 1thb h LEU 109 Ca 0.25 -0.09 0.21 0.00 0.09 0.00 0.00 57.88 58.35 1thb h LEU 109 Cb 0.38 0.09 -0.12 0.00 0.09 0.00 0.00 40.66 41.10 1thb h LEU 109 CO -0.40 -0.13 0.50 0.00 0.09 0.00 0.00 178.44 178.50 1thb h ALA 110 N 0.05 1.56 0.00 1.53 0.00 -1.04 0.58 119.26 121.94 1thb h ALA 110 Ca -0.04 0.12 -0.09 0.00 0.00 0.00 0.00 54.91 54.90 1thb h ALA 110 Cb 0.43 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 1thb h ALA 110 CO 0.07 -0.23 -0.43 0.00 0.00 0.00 0.00 179.25 178.66 1thb h ALA 111 N 1.68 1.11 0.00 0.00 0.00 -1.36 -3.22 119.26 117.47 1thb h ALA 111 Ca 0.58 -0.39 -0.02 0.00 0.00 0.00 0.00 54.91 55.08 1thb h ALA 111 Cb 1.02 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.74 1thb h ALA 111 CO -0.46 0.54 -1.44 0.72 0.00 0.00 0.00 179.25 178.60 1thb n HIS 112 N -3.76 0.00 -2.80 0.00 -0.00 -0.83 -4.76 115.22 103.07 1thb n HIS 112 Ca -0.01 0.00 -0.17 0.00 -0.00 0.00 0.00 57.72 57.54 1thb n HIS 112 Cb 0.50 -0.23 -0.00 0.00 -0.00 0.00 0.00 29.99 30.25 1thb n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1thb n LEU 113 N -1.87 2.31 -0.36 2.41 4.77 0.20 -4.95 117.00 119.50 1thb n LEU 113 Ca -0.03 -4.61 0.02 0.00 -0.03 0.00 0.00 56.01 51.37 1thb n LEU 113 Cb 0.30 0.21 0.17 0.00 -2.33 0.00 0.00 43.42 41.76 1thb n LEU 113 CO 0.19 1.99 1.26 1.55 -1.33 0.00 0.00 177.39 181.05 1thb h PRO 114 N 2.92 1.13 -0.04 3.23 0.13 -1.76 0.19 132.00 137.80 1thb h PRO 114 Ca 0.06 -0.07 0.02 0.00 -0.87 0.00 0.00 66.00 65.14 1thb h PRO 114 Cb 0.99 -0.26 -0.02 0.00 0.13 0.00 0.00 31.00 31.84 1thb h PRO 114 CO 0.61 0.75 -0.06 0.00 -0.23 0.00 0.00 178.00 179.07 1thb h ALA 115 N 1.45 -0.02 0.00 -0.56 0.00 -1.92 -3.08 119.26 115.13 1thb h ALA 115 Ca 0.42 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.34 1thb h ALA 115 Cb 0.15 0.11 -0.00 0.00 0.00 0.00 0.00 17.79 18.05 1thb h ALA 115 CO -0.17 -0.54 -0.08 0.93 0.00 0.00 0.00 179.25 179.40 1thb h GLU 116 N -0.08 0.00 -3.29 0.00 3.07 -1.86 -3.39 114.58 109.03 1thb h GLU 116 Ca 0.04 0.00 -0.74 0.00 -0.50 0.00 0.00 59.36 58.16 1thb h GLU 116 Cb 0.13 0.00 -0.12 0.00 -0.84 0.00 0.00 28.75 27.92 1thb h GLU 116 CO -0.09 0.08 2.40 0.34 -1.40 0.00 0.00 179.01 180.34 1thb n PHE 117 N -3.14 2.87 -2.06 4.33 7.35 0.63 -4.72 117.46 122.72 1thb n PHE 117 Ca 0.03 -2.84 -0.32 0.00 -0.76 0.00 0.00 57.45 53.56 1thb n PHE 117 Cb 0.49 -2.03 -0.00 0.00 0.35 0.00 0.00 39.48 38.29 1thb n PHE 117 CO 0.00 0.00 0.00 0.99 -0.76 0.00 0.00 176.76 176.99 1thb s THR 118 N 0.44 4.40 0.26 -2.13 2.01 -1.26 -4.75 115.64 114.60 1thb s THR 118 Ca 0.46 0.98 -0.01 0.00 0.31 0.00 0.00 61.69 63.43 1thb s THR 118 Cb 0.13 -3.67 0.24 0.00 0.01 0.00 0.00 72.50 69.22 1thb s THR 118 CO -0.04 -0.83 1.75 -0.65 -0.69 0.00 0.00 174.62 174.17 1thb h PRO 119 N 0.22 0.56 -0.35 4.92 0.11 -1.98 0.44 132.00 135.93 1thb h PRO 119 Ca -0.45 -0.03 -0.06 0.00 0.11 0.00 0.00 66.00 65.56 1thb h PRO 119 Cb 1.20 -0.13 -0.01 0.00 0.11 0.00 0.00 31.00 32.17 1thb h PRO 119 CO 0.60 0.37 -0.01 0.00 -0.21 0.00 0.00 178.00 178.76 1thb h ALA 120 N 1.57 0.48 -0.34 -0.75 0.00 -1.96 -1.32 119.26 116.94 1thb h ALA 120 Ca 0.46 -0.25 -0.10 0.00 0.00 0.00 0.00 54.91 55.02 1thb h ALA 120 Cb 0.68 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 1thb h ALA 120 CO -0.38 0.25 -0.18 0.28 0.00 0.00 0.00 179.25 179.22 1thb h VAL 121 N 0.44 1.29 -0.15 0.00 2.07 -1.54 -1.49 116.25 116.86 1thb h VAL 121 Ca 0.10 -1.30 0.03 0.00 0.82 0.00 0.00 66.70 66.35 1thb h VAL 121 Cb 0.47 1.40 -0.03 0.00 -1.52 0.00 0.00 31.29 31.61 1thb h VAL 121 CO 0.02 0.42 -0.06 -0.74 0.02 0.00 0.00 177.57 177.23 1thb h HIS 122 N 0.49 -0.14 -0.66 1.57 6.17 -0.14 0.60 115.15 123.05 1thb h HIS 122 Ca 0.07 0.02 0.04 0.00 0.71 0.00 0.00 60.37 61.21 1thb h HIS 122 Cb 0.72 0.09 -0.05 0.00 2.52 0.00 0.00 27.41 30.69 1thb h HIS 122 CO 0.06 -0.10 0.39 0.00 0.71 0.00 0.00 177.93 178.99 1thb h ALA 123 N 1.10 0.87 0.06 5.26 0.00 -1.09 -1.35 119.26 124.11 1thb h ALA 123 Ca 0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.98 1thb h ALA 123 Cb 0.16 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.78 1thb h ALA 123 CO -0.18 0.10 -0.03 0.77 0.00 0.00 0.00 179.25 179.91 1thb h SER 124 N 0.74 -0.07 -0.54 0.00 0.02 -0.63 -1.65 113.55 111.41 1thb h SER 124 Ca 0.28 -0.07 -0.04 0.00 -0.84 0.00 0.00 61.79 61.12 1thb h SER 124 Cb 0.10 0.02 -0.03 0.00 0.14 0.00 0.00 62.40 62.63 1thb h SER 124 CO -0.14 0.02 0.21 -0.07 -1.14 0.00 0.00 176.83 175.72 1thb h LEU 125 N -0.17 0.79 0.05 5.07 3.38 -0.76 -1.06 115.31 122.61 1thb h LEU 125 Ca -0.01 -0.11 -0.00 0.00 0.09 0.00 0.00 57.88 57.85 1thb h LEU 125 Cb 0.14 -0.20 0.00 0.00 0.09 0.00 0.00 40.66 40.69 1thb h LEU 125 CO 0.01 0.72 -0.02 -0.78 0.09 0.00 0.00 178.44 178.46 1thb h ASP 126 N 0.84 -0.05 -0.92 -0.43 3.58 -1.07 0.46 116.42 118.83 1thb h ASP 126 Ca 0.20 -0.10 0.03 0.00 0.42 0.00 0.00 57.03 57.58 1thb h ASP 126 Cb 0.20 0.01 -0.05 0.00 1.72 0.00 0.00 39.33 41.21 1thb h ASP 126 CO -0.01 0.07 0.59 0.11 -2.88 0.00 0.00 179.24 177.12 1thb h LYS 127 N -0.17 1.12 0.29 0.28 1.57 -1.14 -1.03 116.57 117.48 1thb h LYS 127 Ca -0.01 -0.07 -0.01 0.00 -1.87 0.00 0.00 60.65 58.69 1thb h LYS 127 Cb 0.15 -0.25 0.00 0.00 0.08 0.00 0.00 32.23 32.21 1thb h LYS 127 CO 0.01 0.74 -0.14 0.35 -0.57 0.00 0.00 179.45 179.85 1thb h PHE 128 N 1.16 -0.35 -0.12 -1.35 3.57 -0.90 0.69 116.94 119.64 1thb h PHE 128 Ca 0.36 -0.01 -0.07 0.00 3.53 0.00 0.00 57.97 61.79 1thb h PHE 128 Cb -0.00 0.12 -0.01 0.00 2.79 0.00 0.00 35.95 38.84 1thb h PHE 128 CO -0.01 -0.18 -0.23 -0.07 -2.23 0.00 0.00 178.31 175.58 1thb h LEU 129 N -0.44 0.20 -0.12 0.59 3.38 0.19 -0.44 115.31 118.67 1thb h LEU 129 Ca -0.04 -0.05 -0.01 0.00 0.09 0.00 0.00 57.88 57.87 1thb h LEU 129 Cb 0.33 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.03 1thb h LEU 129 CO 0.06 0.44 0.05 0.00 0.09 0.00 0.00 178.44 179.09 1thb h ALA 130 N 1.58 0.15 -0.00 1.53 0.00 -0.78 0.56 119.26 122.30 1thb h ALA 130 Ca 0.03 -0.09 -0.13 0.00 0.00 0.00 0.00 54.91 54.72 1thb h ALA 130 Cb 0.52 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.25 1thb h ALA 130 CO 0.04 -0.27 -0.64 0.66 0.00 0.00 0.00 179.25 179.04 1thb h SER 131 N 0.05 0.01 -0.72 0.00 4.64 -0.29 0.41 113.55 117.65 1thb h SER 131 Ca 0.04 -0.01 -0.03 0.00 -0.47 0.00 0.00 61.79 61.32 1thb h SER 131 Cb 0.15 -0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.20 1thb h SER 131 CO -0.00 0.64 0.32 0.58 -0.87 0.00 0.00 176.83 177.49 1thb h VAL 132 N 0.01 1.24 -0.71 0.95 2.07 -0.90 0.41 116.25 119.31 1thb h VAL 132 Ca -0.01 -0.73 0.03 0.00 0.82 0.00 0.00 66.70 66.81 1thb h VAL 132 Cb 1.13 0.38 -0.04 0.00 -1.52 0.00 0.00 31.29 31.23 1thb h VAL 132 CO 0.08 0.30 0.45 0.28 0.02 0.00 0.00 177.57 178.70 1thb h SER 133 N 1.02 0.75 -0.41 0.57 0.02 0.13 -0.51 113.55 115.13 1thb h SER 133 Ca 0.24 -0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 61.18 1thb h SER 133 Cb 0.17 -0.17 -0.02 0.00 0.14 0.00 0.00 62.40 62.52 1thb h SER 133 CO -0.03 0.53 0.20 0.74 -1.14 0.00 0.00 176.83 177.13 1thb h THR 134 N 0.89 1.17 -0.70 -2.27 2.02 -0.71 -0.69 112.91 112.62 1thb h THR 134 Ca 0.28 -0.48 -0.00 0.00 0.77 0.00 0.00 66.41 66.98 1thb h THR 134 Cb -0.01 0.74 -0.03 0.00 -1.74 0.00 0.00 68.15 67.11 1thb h THR 134 CO -0.10 0.18 0.43 0.58 0.37 0.00 0.00 175.52 176.99 1thb h VAL 135 N 0.52 1.20 0.00 3.16 2.07 -0.03 -1.18 116.25 121.99 1thb h VAL 135 Ca 0.14 -0.42 -0.03 0.00 0.82 0.00 0.00 66.70 67.21 1thb h VAL 135 Cb 0.11 0.21 -0.00 0.00 -1.52 0.00 0.00 31.29 30.08 1thb h VAL 135 CO -0.02 0.20 -0.15 -0.07 0.02 0.00 0.00 177.57 177.55 1thb h LEU 136 N 0.96 0.00 -2.37 2.57 3.38 -0.67 -2.67 115.31 116.51 1thb h LEU 136 Ca 0.25 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.22 1thb h LEU 136 Cb -0.05 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.70 1thb h LEU 136 CO -0.05 0.15 0.00 0.35 0.09 0.00 0.00 178.44 178.98 1thb n THR 137 N -3.42 0.62 0.11 0.22 -2.24 -0.31 -4.40 114.28 104.87 1thb n THR 137 Ca -0.01 -0.81 0.02 0.00 -2.27 0.00 0.00 64.05 60.98 1thb n THR 137 Cb 0.33 0.81 0.38 0.00 -2.10 0.00 0.00 70.33 69.76 1thb n THR 137 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1thb h SER 138 N 2.93 0.24 -0.52 3.42 4.64 -0.86 -2.90 113.55 120.51 1thb h SER 138 Ca 0.00 -0.05 0.00 0.00 -0.47 0.00 0.00 61.79 61.27 1thb h SER 138 Cb 0.76 -0.06 0.00 0.00 -0.31 0.00 0.00 62.40 62.79 1thb h SER 138 CO 0.00 0.40 0.00 0.29 -0.87 0.00 0.00 176.83 176.65 1thb n LYS 139 N -4.27 4.07 0.12 4.77 5.02 -1.26 -4.52 118.16 122.09 1thb n LYS 139 Ca -0.01 -2.64 0.00 0.00 -2.02 0.00 0.00 58.31 53.64 1thb n LYS 139 Cb 0.27 -2.06 0.29 0.00 -0.02 0.00 0.00 35.03 33.51 1thb n LYS 139 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 1thb h TYR 140 N 3.47 0.20 0.00 2.13 0.99 -1.84 -3.46 116.97 118.47 1thb h TYR 140 Ca 0.00 -0.05 0.00 0.00 2.00 0.00 0.00 58.73 60.68 1thb h TYR 140 Cb 1.64 -0.05 0.00 0.00 1.00 0.00 0.00 36.73 39.32 1thb h TYR 140 CO 0.87 0.51 0.00 2.89 -0.00 0.00 0.00 178.16 182.42