#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 0.79 6.55 1.43 -1.26 -5.05 118.68 125.28 1thb s LEU 2 Ca 0.00 1.24 -0.10 0.00 -1.03 0.00 0.00 54.13 54.24 1thb s LEU 2 Cb 0.00 -3.35 0.09 0.00 0.03 0.00 0.00 46.19 42.97 1thb s LEU 2 CO 0.00 -0.51 1.14 -0.94 0.23 0.00 0.00 176.35 176.27 1thb s SER 3 N 1.21 4.40 0.24 2.29 1.04 -1.26 -4.80 113.70 116.82 1thb s SER 3 Ca 0.40 0.56 -0.05 0.00 0.48 0.00 0.00 55.95 57.35 1thb s SER 3 Cb -0.16 -1.04 0.40 0.00 0.10 0.00 0.00 66.02 65.32 1thb s SER 3 CO 0.10 -1.92 1.78 -0.65 0.98 0.00 0.00 173.24 173.53 1thb h PRO 4 N -0.97 0.62 -0.57 4.02 0.11 -1.99 0.48 132.00 133.71 1thb h PRO 4 Ca -0.45 -0.04 -0.09 0.00 0.11 0.00 0.00 66.00 65.53 1thb h PRO 4 Cb 1.31 -0.14 -0.02 0.00 0.11 0.00 0.00 31.00 32.26 1thb h PRO 4 CO 0.59 0.41 0.00 0.00 -0.21 0.00 0.00 178.00 178.80 1thb h ALA 5 N 1.47 0.92 -0.23 -0.75 0.00 -1.99 0.79 119.26 119.48 1thb h ALA 5 Ca 0.39 -0.30 0.02 0.00 0.00 0.00 0.00 54.91 55.02 1thb h ALA 5 Cb 0.45 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 1thb h ALA 5 CO -0.29 0.64 0.10 -0.44 0.00 0.00 0.00 179.25 179.26 1thb h ASP 6 N 0.90 0.13 -0.71 0.00 3.32 -1.43 0.27 116.42 118.91 1thb h ASP 6 Ca 0.17 0.02 0.02 0.00 0.02 0.00 0.00 57.03 57.25 1thb h ASP 6 Cb 0.53 -0.01 -0.04 0.00 0.22 0.00 0.00 39.33 40.03 1thb h ASP 6 CO 0.03 0.11 0.47 0.11 -1.72 0.00 0.00 179.24 178.23 1thb h LYS 7 N 0.22 0.89 -0.29 3.56 1.57 0.75 0.32 116.57 123.58 1thb h LYS 7 Ca 0.10 -0.05 -0.01 0.00 -1.87 0.00 0.00 60.65 58.81 1thb h LYS 7 Cb 0.04 -0.20 -0.01 0.00 0.08 0.00 0.00 32.23 32.14 1thb h LYS 7 CO -0.08 0.59 0.14 1.15 -0.57 0.00 0.00 179.45 180.68 1thb h THR 8 N 0.91 1.15 -0.48 -0.16 2.02 -0.44 0.17 112.91 116.08 1thb h THR 8 Ca 0.27 -0.41 0.02 0.00 0.77 0.00 0.00 66.41 67.06 1thb h THR 8 Cb -0.03 0.89 -0.03 0.00 -1.74 0.00 0.00 68.15 67.23 1thb h THR 8 CO -0.07 0.15 0.28 0.78 0.37 0.00 0.00 175.52 177.03 1thb h ASN 9 N 0.34 0.46 -0.23 4.18 2.35 0.11 -1.02 115.58 121.77 1thb h ASN 9 Ca 0.10 0.01 -0.05 0.00 -0.55 0.00 0.00 56.30 55.81 1thb h ASN 9 Cb 0.11 -0.09 -0.01 0.00 0.05 0.00 0.00 38.32 38.38 1thb h ASN 9 CO -0.01 0.32 -0.04 0.58 -1.65 0.00 0.00 177.43 176.63 1thb h VAL 10 N 0.57 1.27 -0.91 2.81 2.07 -0.79 -1.22 116.25 120.05 1thb h VAL 10 Ca 0.19 -1.00 0.03 0.00 0.82 0.00 0.00 66.70 66.74 1thb h VAL 10 Cb 0.02 1.46 -0.05 0.00 -1.52 0.00 0.00 31.29 31.20 1thb h VAL 10 CO -0.09 0.31 0.59 0.11 0.02 0.00 0.00 177.57 178.51 1thb h LYS 11 N 0.18 1.14 0.04 1.57 1.57 -0.48 -0.32 116.57 120.28 1thb h LYS 11 Ca 0.06 -0.07 -0.00 0.00 -1.87 0.00 0.00 60.65 58.77 1thb h LYS 11 Cb 0.48 -0.26 0.00 0.00 0.08 0.00 0.00 32.23 32.53 1thb h LYS 11 CO 0.02 0.75 -0.02 0.00 -0.57 0.00 0.00 179.45 179.63 1thb h ALA 12 N 1.36 -0.05 -0.18 3.86 0.00 -1.16 0.27 119.26 123.36 1thb h ALA 12 Ca 0.35 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 55.20 1thb h ALA 12 Cb -0.05 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 1thb h ALA 12 CO -0.10 -0.52 -0.06 0.00 0.00 0.00 0.00 179.25 178.57 1thb h ALA 13 N 0.89 0.25 -0.25 0.00 0.00 -1.15 -2.43 119.26 116.57 1thb h ALA 13 Ca -0.01 -0.26 -0.05 0.00 0.00 0.00 0.00 54.91 54.60 1thb h ALA 13 Cb 0.06 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 1thb h ALA 13 CO 0.01 0.03 -0.06 2.35 0.00 0.00 0.00 179.25 181.58 1thb h TRP 14 N 0.05 0.40 -0.18 0.00 2.91 -1.01 -2.11 115.95 116.01 1thb h TRP 14 Ca 0.04 -0.04 0.01 0.00 1.13 0.00 0.00 58.89 60.03 1thb h TRP 14 Cb 0.51 -0.11 -0.01 0.00 -0.51 0.00 0.00 29.16 29.03 1thb h TRP 14 CO 0.06 0.45 0.10 0.78 -1.03 0.00 0.00 178.44 178.80 1thb h GLY 15 N 0.78 0.24 1.46 2.65 0.00 -0.40 -1.99 103.07 105.79 1thb h GLY 15 Ca 0.08 -0.08 -0.05 0.00 0.00 0.00 0.00 47.33 47.28 1thb h GLY 15 CO 0.02 0.07 0.07 0.50 0.00 0.00 0.00 176.54 177.19 1thb h LYS 16 N 0.21 0.68 -0.50 4.80 1.79 -1.08 -2.48 116.57 119.99 1thb h LYS 16 Ca 0.07 -0.14 0.09 0.00 -2.18 0.00 0.00 60.65 58.49 1thb h LYS 16 Cb -0.01 -0.10 -0.07 0.00 -1.58 0.00 0.00 32.23 30.47 1thb h LYS 16 CO -0.03 0.65 0.07 0.28 -1.08 0.00 0.00 179.45 179.34 1thb h VAL 17 N 0.66 0.69 0.00 0.50 2.07 -0.84 -3.44 116.25 115.89 1thb h VAL 17 Ca 0.14 -0.07 0.00 0.00 0.82 0.00 0.00 66.70 67.59 1thb h VAL 17 Cb 0.31 0.47 0.00 0.00 -1.52 0.00 0.00 31.29 30.55 1thb h VAL 17 CO 0.00 0.04 0.00 0.61 0.02 0.00 0.00 177.57 178.24 1thb n GLY 18 N -1.29 3.04 0.10 2.17 0.00 -0.80 -0.49 105.19 107.92 1thb n GLY 18 Ca 0.06 0.26 0.09 0.00 0.00 0.00 0.00 46.02 46.43 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 11.22 1.31 1.00 4.61 0.00 -1.26 -2.43 120.51 134.96 1thb n ALA 19 Ca 0.00 0.10 0.11 0.00 0.00 0.00 0.00 53.44 53.64 1thb n ALA 19 Cb 0.00 -1.27 0.02 0.00 0.00 0.00 0.00 19.45 18.20 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 -2.02 0.00 -0.33 0.00 8.25 0.35 -4.55 115.22 116.93 1thb n HIS 20 Ca 0.01 0.00 -0.01 0.00 -0.26 0.00 0.00 57.72 57.45 1thb n HIS 20 Cb 0.11 -0.10 0.03 0.00 1.12 0.00 0.00 29.99 31.15 1thb n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1thb n ALA 21 N -1.50 -0.13 -0.13 -1.41 0.00 -1.02 -0.58 120.51 115.74 1thb n ALA 21 Ca 0.05 0.85 -0.07 0.00 0.00 0.00 0.00 53.44 54.27 1thb n ALA 21 Cb 0.33 -0.37 0.02 0.00 0.00 0.00 0.00 19.45 19.43 1thb n ALA 21 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 1thb h GLY 22 N 0.00 0.58 1.16 0.00 0.00 -1.84 0.35 103.07 103.32 1thb h GLY 22 Ca 0.29 -0.18 -0.08 0.00 0.00 0.00 0.00 47.33 47.37 1thb h GLY 22 CO -0.85 0.15 0.07 1.05 0.00 0.00 0.00 176.54 176.95 1thb h GLU 23 N 0.48 1.03 -0.45 4.80 4.11 -1.32 0.13 114.58 123.35 1thb h GLU 23 Ca 0.17 -0.28 -0.10 0.00 0.07 0.00 0.00 59.36 59.22 1thb h GLU 23 Cb 0.03 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.15 1thb h GLU 23 CO -0.09 0.96 -0.12 1.88 0.07 0.00 0.00 179.01 181.71 1thb h TYR 24 N 0.96 0.92 -0.08 2.06 0.99 -0.07 -0.92 116.97 120.82 1thb h TYR 24 Ca 0.19 -0.18 0.01 0.00 2.00 0.00 0.00 58.73 60.75 1thb h TYR 24 Cb 0.46 -0.23 -0.01 0.00 1.00 0.00 0.00 36.73 37.95 1thb h TYR 24 CO 0.03 0.90 0.01 0.78 -0.00 0.00 0.00 178.16 179.88 1thb h GLY 25 N 0.97 0.08 1.00 3.88 0.00 0.28 0.36 103.07 109.64 1thb h GLY 25 Ca 0.12 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.44 1thb h GLY 25 CO 0.04 -0.01 0.39 0.00 0.00 0.00 0.00 176.54 176.96 1thb h ALA 26 N 1.06 0.89 -0.27 3.60 0.00 -0.56 -1.79 119.26 122.18 1thb h ALA 26 Ca 0.04 -0.11 -0.12 0.00 0.00 0.00 0.00 54.91 54.72 1thb h ALA 26 Cb 0.03 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.53 1thb h ALA 26 CO -0.05 0.40 -0.31 1.49 0.00 0.00 0.00 179.25 180.77 1thb h GLU 27 N 0.95 0.57 -0.84 0.00 4.81 -0.67 -1.65 114.58 117.76 1thb h GLU 27 Ca 0.25 -0.25 -0.03 0.00 -0.13 0.00 0.00 59.36 59.20 1thb h GLU 27 Cb 0.03 -0.02 -0.04 0.00 0.63 0.00 0.00 28.75 29.35 1thb h GLU 27 CO -0.04 0.82 0.41 0.00 -0.73 0.00 0.00 179.01 179.47 1thb h ALA 28 N 1.17 1.15 -0.02 2.92 0.00 0.12 -1.03 119.26 123.57 1thb h ALA 28 Ca 0.06 -0.15 -0.00 0.00 0.00 0.00 0.00 54.91 54.81 1thb h ALA 28 Cb 0.78 -0.33 -0.00 0.00 0.00 0.00 0.00 17.79 18.24 1thb h ALA 28 CO 0.06 0.65 -0.00 -0.07 0.00 0.00 0.00 179.25 179.90 1thb h LEU 29 N 1.19 0.04 -0.72 0.00 3.38 -0.98 -0.57 115.31 117.65 1thb h LEU 29 Ca 0.29 -0.32 0.04 0.00 0.09 0.00 0.00 57.88 57.98 1thb h LEU 29 Cb 0.10 -0.01 -0.05 0.00 0.09 0.00 0.00 40.66 40.79 1thb h LEU 29 CO -0.04 0.35 0.44 -0.08 0.09 0.00 0.00 178.44 179.20 1thb h GLU 30 N -0.27 0.81 -0.27 1.13 4.81 -1.22 0.52 114.58 120.09 1thb h GLU 30 Ca 0.01 -0.05 0.05 0.00 -0.13 0.00 0.00 59.36 59.24 1thb h GLU 30 Cb 0.33 -0.18 -0.05 0.00 0.63 0.00 0.00 28.75 29.48 1thb h GLU 30 CO 0.00 0.53 -0.03 0.00 -0.73 0.00 0.00 179.01 178.79 1thb h ARG 31 N 0.83 0.05 -0.18 1.92 3.08 -1.02 -1.19 114.38 117.88 1thb h ARG 31 Ca 0.31 -0.00 0.02 0.00 0.07 0.00 0.00 59.98 60.37 1thb h ARG 31 Cb 0.10 -0.01 -0.02 0.00 0.08 0.00 0.00 29.97 30.12 1thb h ARG 31 CO -0.14 0.03 0.07 1.98 -1.07 0.00 0.00 179.97 180.84 1thb h MET 32 N 0.05 0.16 -0.90 0.04 4.05 -0.11 0.25 114.93 118.48 1thb h MET 32 Ca 0.13 -0.01 0.03 0.00 -0.28 0.00 0.00 59.70 59.58 1thb h MET 32 Cb 0.18 -0.04 -0.05 0.00 -0.80 0.00 0.00 31.60 30.90 1thb h MET 32 CO -0.24 0.11 0.58 0.74 0.23 0.00 0.00 176.91 178.32 1thb h PHE 33 N 0.16 1.09 -0.00 1.39 0.04 -0.77 0.76 116.94 119.61 1thb h PHE 33 Ca 0.08 0.03 -0.15 0.00 2.80 0.00 0.00 57.97 60.72 1thb h PHE 33 Cb 0.04 -0.36 0.01 0.00 2.20 0.00 0.00 35.95 37.84 1thb h PHE 33 CO -0.11 0.63 -0.60 -0.07 -0.60 0.00 0.00 178.31 177.56 1thb h LEU 34 N 1.13 0.53 0.05 1.54 3.38 -1.05 -3.21 115.31 117.67 1thb h LEU 34 Ca 0.36 -0.76 -0.25 0.00 0.09 0.00 0.00 57.88 57.32 1thb h LEU 34 Cb 0.00 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 40.58 1thb h LEU 34 CO -0.12 1.22 -1.13 0.28 0.09 0.00 0.00 178.44 178.78 1thb h SER 35 N -0.11 0.27 -2.57 -0.43 0.02 -0.40 -3.39 113.55 106.94 1thb h SER 35 Ca -0.07 -0.28 -0.60 0.00 -0.84 0.00 0.00 61.79 60.00 1thb h SER 35 Cb 1.31 -0.09 -0.40 0.00 0.14 0.00 0.00 62.40 63.36 1thb h SER 35 CO 0.12 1.21 -0.79 0.49 -1.14 0.00 0.00 176.83 176.71 1thb n PHE 36 N -3.48 1.27 0.34 3.45 3.01 0.26 -4.99 117.46 117.33 1thb n PHE 36 Ca -0.05 -3.82 0.21 0.00 1.01 0.00 0.00 57.45 54.80 1thb n PHE 36 Cb 0.98 -0.24 1.14 0.00 -0.01 0.00 0.00 39.48 41.35 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 5.16 0.00 0.00 -1.08 0.13 -1.70 -0.65 132.00 133.86 1thb h PRO 37 Ca 0.19 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.32 1thb h PRO 37 Cb 0.82 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.95 1thb h PRO 37 CO 0.57 0.00 -0.03 1.79 -0.23 0.00 0.00 178.00 180.10 1thb h THR 38 N 0.00 0.11 0.00 1.56 1.35 -1.90 -1.80 112.91 112.23 1thb h THR 38 Ca 0.00 -0.38 0.00 0.00 -0.55 0.00 0.00 66.41 65.48 1thb h THR 38 Cb 0.13 1.34 0.00 0.00 -1.73 0.00 0.00 68.15 67.88 1thb h THR 38 CO -0.00 0.03 0.00 0.71 -0.25 0.00 0.00 175.52 176.01 1thb h THR 39 N 0.00 0.00 0.00 6.82 1.35 -1.42 -2.12 112.91 117.54 1thb h THR 39 Ca -0.00 -0.43 -0.01 0.00 -0.55 0.00 0.00 66.41 65.42 1thb h THR 39 Cb 0.33 1.42 -0.00 0.00 -1.73 0.00 0.00 68.15 68.18 1thb h THR 39 CO 0.00 0.00 -0.04 0.11 -0.25 0.00 0.00 175.52 175.35 1thb h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.51 -2.82 116.57 118.53 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 0.43 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.74 1thb h LYS 40 CO 0.00 0.04 0.01 1.79 -0.57 0.00 0.00 179.45 180.72 1thb h THR 41 N 0.00 0.00 -0.00 -0.16 1.35 -1.55 0.11 112.91 112.65 1thb h THR 41 Ca -0.00 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.86 1thb h THR 41 Cb 0.38 0.92 0.00 0.00 -1.73 0.00 0.00 68.15 67.72 1thb h THR 41 CO 0.00 0.00 -0.37 -1.22 -0.25 0.00 0.00 175.52 173.69 1thb n TYR 42 N -2.96 0.00 -2.64 4.73 4.01 -1.06 -4.27 117.16 114.97 1thb n TYR 42 Ca -0.03 0.00 -0.17 0.00 -0.16 0.00 0.00 57.90 57.54 1thb n TYR 42 Cb 0.07 -0.27 0.01 0.00 -0.31 0.00 0.00 39.34 38.84 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 -1.38 2.05 0.25 -0.72 3.01 0.36 -4.80 117.46 116.24 1thb n PHE 43 Ca 0.07 -3.03 0.11 0.00 1.01 0.00 0.00 57.45 55.61 1thb n PHE 43 Cb 0.33 -0.28 0.65 0.00 -0.01 0.00 0.00 39.48 40.18 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 2.84 0.00 -0.02 -1.08 0.13 -1.74 -2.53 132.00 129.61 1thb h PRO 44 Ca 0.07 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.20 1thb h PRO 44 Cb 1.04 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.17 1thb h PRO 44 CO 0.64 0.15 0.00 -2.39 -0.23 0.00 0.00 178.00 176.18 1thb n HIS 45 N -3.76 0.01 -3.53 1.56 1.44 -1.26 -4.88 115.22 104.79 1thb n HIS 45 Ca -0.02 -0.00 -0.28 0.00 -2.01 0.00 0.00 57.72 55.41 1thb n HIS 45 Cb 0.26 0.00 -0.03 0.00 0.12 0.00 0.00 29.99 30.34 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 -1.99 3.48 -0.37 -1.40 2.99 -0.96 -5.05 117.98 114.68 1thb s PHE 46 Ca 0.40 0.50 -0.27 0.00 0.00 0.00 0.00 56.93 57.56 1thb s PHE 46 Cb 0.21 -1.98 0.02 0.00 0.00 0.00 0.00 43.02 41.27 1thb s PHE 46 CO 0.34 0.29 0.99 0.34 -0.00 0.00 0.00 175.22 177.18 1thb s ASP 47 N -3.09 6.72 -0.17 1.36 2.15 -1.26 -4.90 116.67 117.48 1thb s ASP 47 Ca 0.41 0.66 0.16 0.00 0.43 0.00 0.00 52.55 54.21 1thb s ASP 47 Cb -0.11 -2.49 0.55 0.00 -0.30 0.00 0.00 42.92 40.57 1thb s ASP 47 CO 0.29 -0.92 1.45 0.18 -0.17 0.00 0.00 175.17 176.00 1thb n LEU 48 N 6.95 4.02 -4.78 -1.34 4.77 -1.26 -4.33 117.00 121.03 1thb n LEU 48 Ca 0.09 -2.94 -0.33 0.00 -0.03 0.00 0.00 56.01 52.80 1thb n LEU 48 Cb 0.48 -0.54 0.03 0.00 -2.33 0.00 0.00 43.42 41.06 1thb n LEU 48 CO 0.60 0.68 0.73 -0.94 -1.33 0.00 0.00 177.39 177.13 1thb s SER 49 N -1.75 5.34 0.16 -1.43 1.04 -1.26 -4.92 113.70 110.88 1thb s SER 49 Ca 0.42 1.94 -0.31 0.00 0.48 0.00 0.00 55.95 58.48 1thb s SER 49 Cb 0.33 -2.54 -0.11 0.00 0.10 0.00 0.00 66.02 63.80 1thb s SER 49 CO 0.10 -1.47 1.79 -2.28 0.98 0.00 0.00 173.24 172.36 1thb s HIS 50 N -2.38 2.47 0.00 5.02 2.46 -1.26 -0.34 115.29 121.26 1thb s HIS 50 Ca 0.66 0.13 0.00 0.00 0.47 0.00 0.00 55.06 56.31 1thb s HIS 50 Cb -0.19 -4.17 0.00 0.00 -0.13 0.00 0.00 32.58 28.09 1thb s HIS 50 CO 0.40 -4.65 0.00 0.41 -2.47 0.00 0.00 174.74 168.43 1thb n GLY 51 N 4.13 0.53 3.70 1.59 0.00 -1.26 -4.98 105.19 108.90 1thb n GLY 51 Ca 0.17 -0.13 -0.44 0.00 0.00 0.00 0.00 46.02 45.62 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 0.24 3.30 0.19 1.61 2.88 0.54 -4.86 113.62 117.52 1thb n SER 52 Ca 0.00 1.11 0.05 0.00 -1.33 0.00 0.00 58.87 58.70 1thb n SER 52 Cb 0.00 -1.49 0.36 0.00 -0.75 0.00 0.00 64.21 62.33 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 5.24 1.06 -0.66 -1.46 0.00 -1.88 0.35 119.26 121.92 1thb h ALA 53 Ca -0.45 -0.34 -0.01 0.00 0.00 0.00 0.00 54.91 54.11 1thb h ALA 53 Cb 1.25 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.94 1thb h ALA 53 CO 0.83 0.47 0.38 1.96 0.00 0.00 0.00 179.25 182.90 1thb h GLN 54 N 0.00 0.90 0.12 0.00 4.20 -1.90 0.31 115.11 118.75 1thb h GLN 54 Ca -0.00 -0.09 -0.01 0.00 0.06 0.00 0.00 58.65 58.61 1thb h GLN 54 Cb 0.84 -0.18 0.00 0.00 0.30 0.00 0.00 27.48 28.44 1thb h GLN 54 CO 0.05 0.66 -0.06 0.28 -0.67 0.00 0.00 178.83 179.09 1thb h VAL 55 N 0.89 0.95 -0.48 -0.54 2.07 -1.59 0.47 116.25 118.03 1thb h VAL 55 Ca 0.23 -0.30 0.07 0.00 0.82 0.00 0.00 66.70 67.53 1thb h VAL 55 Cb -0.00 1.14 -0.06 0.00 -1.52 0.00 0.00 31.29 30.85 1thb h VAL 55 CO -0.04 0.07 0.16 0.11 0.02 0.00 0.00 177.57 177.89 1thb h LYS 56 N -0.30 0.31 -0.46 1.57 1.57 -0.83 0.32 116.57 118.75 1thb h LYS 56 Ca -0.02 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 1thb h LYS 56 Cb 0.25 -0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.46 1thb h LYS 56 CO 0.03 0.21 0.29 0.78 -0.57 0.00 0.00 179.45 180.19 1thb h GLY 57 N 0.32 0.65 1.14 3.86 0.00 -0.17 -2.05 103.07 106.82 1thb h GLY 57 Ca 0.23 -0.25 -0.09 0.00 0.00 0.00 0.00 47.33 47.22 1thb h GLY 57 CO -0.25 0.25 0.04 0.84 0.00 0.00 0.00 176.54 177.41 1thb h HIS 58 N 0.62 1.12 -0.57 5.60 -0.00 0.62 -2.76 115.15 119.77 1thb h HIS 58 Ca 0.17 -0.17 0.06 0.00 -0.00 0.00 0.00 60.37 60.42 1thb h HIS 58 Cb -0.05 -0.30 -0.05 0.00 -0.00 0.00 0.00 27.41 27.01 1thb h HIS 58 CO -0.04 0.97 0.28 0.78 -0.00 0.00 0.00 177.93 179.92 1thb h GLY 59 N 1.01 0.81 0.99 5.26 0.00 -0.12 0.24 103.07 111.26 1thb h GLY 59 Ca 0.18 -0.18 0.01 0.00 0.00 0.00 0.00 47.33 47.34 1thb h GLY 59 CO 0.02 0.09 0.35 0.50 0.00 0.00 0.00 176.54 177.50 1thb h LYS 60 N 0.52 0.68 -0.48 4.80 1.57 -1.27 0.27 116.57 122.66 1thb h LYS 60 Ca 0.26 -0.04 0.04 0.00 -1.87 0.00 0.00 60.65 59.05 1thb h LYS 60 Cb 0.21 -0.15 -0.04 0.00 0.08 0.00 0.00 32.23 32.32 1thb h LYS 60 CO -0.20 0.45 0.24 0.87 -0.57 0.00 0.00 179.45 180.24 1thb h LYS 61 N 0.70 0.45 -0.52 3.15 1.57 -0.94 0.76 116.57 121.75 1thb h LYS 61 Ca 0.20 -0.03 -0.06 0.00 -1.87 0.00 0.00 60.65 58.89 1thb h LYS 61 Cb -0.07 -0.10 -0.02 0.00 0.08 0.00 0.00 32.23 32.12 1thb h LYS 61 CO -0.05 0.30 0.08 0.28 -0.57 0.00 0.00 179.45 179.49 1thb h VAL 62 N 0.47 1.25 -0.87 0.50 2.07 -0.23 -2.27 116.25 117.16 1thb h VAL 62 Ca 0.21 -0.96 -0.02 0.00 0.82 0.00 0.00 66.70 66.76 1thb h VAL 62 Cb 0.13 0.87 -0.04 0.00 -1.52 0.00 0.00 31.29 30.73 1thb h VAL 62 CO -0.16 0.34 0.46 0.00 0.02 0.00 0.00 177.57 178.24 1thb h ALA 63 N 0.98 1.17 -0.83 1.67 0.00 0.34 -0.81 119.26 121.78 1thb h ALA 63 Ca 0.16 -0.14 -0.02 0.00 0.00 0.00 0.00 54.91 54.91 1thb h ALA 63 Cb 0.41 -0.35 -0.04 0.00 0.00 0.00 0.00 17.79 17.81 1thb h ALA 63 CO 0.01 0.66 0.44 -0.44 0.00 0.00 0.00 179.25 179.92 1thb h ASP 64 N 1.23 1.05 -0.33 0.00 3.45 0.64 0.30 116.42 122.75 1thb h ASP 64 Ca 0.31 -0.11 -0.02 0.00 0.43 0.00 0.00 57.03 57.64 1thb h ASP 64 Cb 0.05 -0.27 -0.01 0.00 -0.56 0.00 0.00 39.33 38.54 1thb h ASP 64 CO -0.05 0.86 0.14 0.00 -1.57 0.00 0.00 179.24 178.62 1thb h ALA 65 N 1.23 0.43 -0.60 3.45 0.00 -0.84 0.17 119.26 123.10 1thb h ALA 65 Ca 0.29 -0.13 -0.07 0.00 0.00 0.00 0.00 54.91 55.00 1thb h ALA 65 Cb 0.06 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 1thb h ALA 65 CO -0.04 0.03 0.09 -0.07 0.00 0.00 0.00 179.25 179.26 1thb h LEU 66 N 0.39 0.96 -0.87 0.00 3.38 -0.45 -0.72 115.31 118.00 1thb h LEU 66 Ca 0.11 -0.26 0.08 0.00 0.09 0.00 0.00 57.88 57.90 1thb h LEU 66 Cb 0.18 -0.26 -0.07 0.00 0.09 0.00 0.00 40.66 40.60 1thb h LEU 66 CO -0.01 0.98 0.53 0.74 0.09 0.00 0.00 178.44 180.77 1thb h THR 67 N 0.91 1.00 -0.44 0.22 2.02 -0.14 0.12 112.91 116.59 1thb h THR 67 Ca 0.18 -0.32 -0.04 0.00 0.77 0.00 0.00 66.41 67.00 1thb h THR 67 Cb 0.43 -0.02 -0.02 0.00 -1.74 0.00 0.00 68.15 66.80 1thb h THR 67 CO 0.01 0.17 0.11 -1.13 0.37 0.00 0.00 175.52 175.05 1thb h ASN 68 N 0.93 0.60 0.05 4.18 -1.24 -0.34 -0.38 115.58 119.38 1thb h ASN 68 Ca 0.39 -0.09 -0.20 0.00 0.71 0.00 0.00 56.30 57.12 1thb h ASN 68 Cb 0.25 -0.16 0.00 0.00 0.73 0.00 0.00 38.32 39.15 1thb h ASN 68 CO -0.20 0.60 -0.72 0.00 -1.29 0.00 0.00 177.43 175.82 1thb h ALA 69 N 1.49 0.49 -0.32 1.57 0.00 0.49 -2.44 119.26 120.53 1thb h ALA 69 Ca 0.15 -0.59 -0.01 0.00 0.00 0.00 0.00 54.91 54.46 1thb h ALA 69 Cb 0.23 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 1thb h ALA 69 CO -0.00 0.72 0.18 0.28 0.00 0.00 0.00 179.25 180.42 1thb h VAL 70 N 0.42 1.13 -0.54 0.00 2.07 -0.55 -0.62 116.25 118.16 1thb h VAL 70 Ca -0.03 -0.35 0.10 0.00 0.82 0.00 0.00 66.70 67.24 1thb h VAL 70 Cb 1.32 0.77 -0.03 0.00 -1.52 0.00 0.00 31.29 31.83 1thb h VAL 70 CO 0.14 0.13 0.37 0.00 0.02 0.00 0.00 177.57 178.23 1thb h ALA 71 N 1.05 2.12 -0.96 1.67 0.00 -0.91 -2.32 119.26 119.90 1thb h ALA 71 Ca 0.11 -0.01 -0.51 0.00 0.00 0.00 0.00 54.91 54.50 1thb h ALA 71 Cb 0.06 -0.05 -0.42 0.00 0.00 0.00 0.00 17.79 17.38 1thb h ALA 71 CO -0.02 -0.25 -0.86 0.72 0.00 0.00 0.00 179.25 178.85 1thb n HIS 72 N -4.46 2.66 0.30 0.00 8.25 -0.87 -4.83 115.22 116.27 1thb n HIS 72 Ca 0.09 -2.52 0.19 0.00 -0.26 0.00 0.00 57.72 55.21 1thb n HIS 72 Cb 0.40 -0.25 0.99 0.00 1.12 0.00 0.00 29.99 32.25 1thb n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 1thb h VAL 73 N 2.77 0.21 -0.17 1.59 3.04 -0.54 0.40 116.25 123.55 1thb h VAL 73 Ca 0.25 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.94 1thb h VAL 73 Cb 1.29 0.89 0.00 0.00 -2.01 0.00 0.00 31.29 31.46 1thb h VAL 73 CO 0.70 0.00 0.00 0.47 -1.01 0.00 0.00 177.57 177.73 1thb n ASP 74 N -3.36 2.30 -2.74 3.17 8.00 -1.26 -4.25 116.55 118.42 1thb n ASP 74 Ca -0.02 -1.79 -0.03 0.00 0.71 0.00 0.00 54.79 53.67 1thb n ASP 74 Cb 0.20 -0.10 0.08 0.00 -0.02 0.00 0.00 41.12 41.28 1thb n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1thb n ASP 75 N 0.76 0.31 0.03 -2.24 2.03 0.14 -4.98 116.55 112.60 1thb n ASP 75 Ca 0.17 -2.26 0.00 0.00 0.52 0.00 0.00 54.79 53.22 1thb n ASP 75 Cb 0.45 0.01 0.31 0.00 -0.72 0.00 0.00 41.12 41.17 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 2.19 0.46 -0.74 -0.67 2.86 -1.62 0.87 114.93 118.28 1thb h MET 76 Ca -0.23 -0.10 0.11 0.00 -2.06 0.00 0.00 59.70 57.42 1thb h MET 76 Cb 1.26 -0.07 -0.08 0.00 0.06 0.00 0.00 31.60 32.78 1thb h MET 76 CO 0.12 0.52 0.36 -1.35 1.06 0.00 0.00 176.91 177.61 1thb h PRO 77 N 0.44 0.57 0.08 -0.22 0.11 -1.93 0.52 132.00 131.56 1thb h PRO 77 Ca 0.09 -0.03 -0.14 0.00 0.11 0.00 0.00 66.00 66.03 1thb h PRO 77 Cb 0.35 -0.13 0.02 0.00 0.11 0.00 0.00 31.00 31.35 1thb h PRO 77 CO 0.01 0.37 -0.61 -0.91 -0.21 0.00 0.00 178.00 176.66 1thb h ASN 78 N 0.58 0.40 -1.00 -2.05 -0.26 -1.87 -1.31 115.58 110.06 1thb h ASN 78 Ca 0.38 -0.90 0.23 0.00 -0.56 0.00 0.00 56.30 55.45 1thb h ASN 78 Cb 0.46 -0.13 -0.12 0.00 -1.06 0.00 0.00 38.32 37.47 1thb h ASN 78 CO -0.31 1.26 0.60 0.00 -1.06 0.00 0.00 177.43 177.92 1thb h ALA 79 N 0.15 1.75 -0.52 -0.83 0.00 -0.05 -2.47 119.26 117.29 1thb h ALA 79 Ca -0.10 0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1thb h ALA 79 Cb 1.42 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.19 1thb h ALA 79 CO 0.12 -0.20 0.00 1.28 0.00 0.00 0.00 179.25 180.45 1thb n LEU 80 N -4.85 3.54 -0.24 0.00 4.77 0.18 -4.69 117.00 115.71 1thb n LEU 80 Ca 0.26 -1.78 0.12 0.00 -0.03 0.00 0.00 56.01 54.58 1thb n LEU 80 Cb 0.69 -0.34 0.40 0.00 -2.33 0.00 0.00 43.42 41.83 1thb n LEU 80 CO 0.18 0.84 1.22 0.77 -1.33 0.00 0.00 177.39 179.06 1thb h SER 81 N 3.91 0.61 -0.51 -1.43 4.64 -0.74 0.21 113.55 120.24 1thb h SER 81 Ca 0.00 0.03 -0.05 0.00 -0.47 0.00 0.00 61.79 61.30 1thb h SER 81 Cb 0.93 -0.09 -0.02 0.00 -0.31 0.00 0.00 62.40 62.90 1thb h SER 81 CO 0.00 0.33 0.14 0.00 -0.87 0.00 0.00 176.83 176.42 1thb h ALA 82 N 1.61 0.67 -0.06 5.18 0.00 -1.83 0.58 119.26 125.40 1thb h ALA 82 Ca 0.41 -0.20 -0.13 0.00 0.00 0.00 0.00 54.91 54.99 1thb h ALA 82 Cb 0.66 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.25 1thb h ALA 82 CO -0.17 0.36 -0.53 1.25 0.00 0.00 0.00 179.25 180.16 1thb h LEU 83 N 0.71 0.19 -0.63 0.00 5.85 -1.64 -1.09 115.31 118.70 1thb h LEU 83 Ca 0.16 -0.10 -0.03 0.00 0.84 0.00 0.00 57.88 58.75 1thb h LEU 83 Cb 0.32 -0.06 -0.03 0.00 0.37 0.00 0.00 40.66 41.26 1thb h LEU 83 CO -0.00 0.69 0.26 0.28 -0.34 0.00 0.00 178.44 179.33 1thb h SER 84 N 0.14 0.86 -0.00 1.25 0.02 -0.15 -1.55 113.55 114.12 1thb h SER 84 Ca 0.00 -0.16 0.00 0.00 -0.84 0.00 0.00 61.79 60.79 1thb h SER 84 Cb 0.98 -0.22 -0.00 0.00 0.14 0.00 0.00 62.40 63.30 1thb h SER 84 CO 0.08 0.79 -0.01 0.44 -1.14 0.00 0.00 176.83 176.99 1thb h ASP 85 N 0.87 -0.02 -0.02 3.07 3.32 -0.64 0.40 116.42 123.40 1thb h ASP 85 Ca 0.21 0.00 0.03 0.00 0.02 0.00 0.00 57.03 57.30 1thb h ASP 85 Cb 0.19 0.01 -0.06 0.00 0.22 0.00 0.00 39.33 39.69 1thb h ASP 85 CO -0.02 -0.01 -0.37 0.25 -1.72 0.00 0.00 179.24 177.37 1thb h LEU 86 N -0.01 -1.13 -0.58 1.55 5.85 -0.96 -0.98 115.31 119.04 1thb h LEU 86 Ca 0.00 0.14 -0.10 0.00 0.84 0.00 0.00 57.88 58.77 1thb h LEU 86 Cb 0.02 0.45 -0.02 0.00 0.37 0.00 0.00 40.66 41.48 1thb h LEU 86 CO -0.01 -0.42 -0.01 0.45 -0.34 0.00 0.00 178.44 178.11 1thb h HIS 87 N -0.51 1.14 -0.06 1.25 3.86 -1.16 0.40 115.15 120.06 1thb h HIS 87 Ca 0.06 -0.20 0.01 0.00 -1.16 0.00 0.00 60.37 59.08 1thb h HIS 87 Cb 0.61 -0.29 -0.01 0.00 1.06 0.00 0.00 27.41 28.78 1thb h HIS 87 CO -0.40 1.02 0.01 0.00 0.86 0.00 0.00 177.93 179.41 1thb h ALA 88 N 0.97 0.05 0.00 2.45 0.00 0.15 0.15 119.26 123.02 1thb h ALA 88 Ca 0.16 0.01 -0.23 0.00 0.00 0.00 0.00 54.91 54.86 1thb h ALA 88 Cb 0.57 0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.34 1thb h ALA 88 CO 0.03 -0.47 -2.14 0.72 0.00 0.00 0.00 179.25 177.39 1thb n HIS 89 N -5.09 0.00 -0.02 0.00 8.25 -0.40 -4.39 115.22 113.56 1thb n HIS 89 Ca -0.06 0.00 -0.04 0.00 -0.26 0.00 0.00 57.72 57.36 1thb n HIS 89 Cb 0.05 -0.76 -0.01 0.00 1.12 0.00 0.00 29.99 30.39 1thb n HIS 89 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1thb n LYS 90 N -2.52 0.26 -0.03 -0.41 4.76 -0.00 -4.78 118.16 115.44 1thb n LYS 90 Ca -0.21 0.10 -0.12 0.00 -2.87 0.00 0.00 58.31 55.21 1thb n LYS 90 Cb 0.91 -0.93 -0.07 0.00 -1.84 0.00 0.00 35.03 33.10 1thb n LYS 90 CO 0.00 0.00 0.00 -0.07 -1.37 0.00 0.00 177.40 175.96 1thb h LEU 91 N -0.48 0.16 -1.26 -0.35 3.38 -1.31 -3.47 115.31 111.98 1thb h LEU 91 Ca 0.00 -0.24 -0.43 0.00 0.09 0.00 0.00 57.88 57.30 1thb h LEU 91 Cb 0.48 -0.04 0.05 0.00 0.09 0.00 0.00 40.66 41.24 1thb h LEU 91 CO 0.00 0.36 -0.77 0.54 0.09 0.00 0.00 178.44 178.67 1thb n ARG 92 N -4.86 -5.96 -2.08 1.13 1.74 0.51 -4.92 116.66 102.21 1thb n ARG 92 Ca -0.06 0.68 -0.42 0.00 -0.77 0.00 0.00 57.85 57.28 1thb n ARG 92 Cb 0.16 -5.52 -0.03 0.00 -1.02 0.00 0.00 32.46 26.05 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 -3.42 3.27 0.33 1.55 1.01 -1.26 -4.95 120.40 116.93 1thb s VAL 93 Ca 0.39 0.78 -0.29 0.00 0.00 0.00 0.00 61.98 62.85 1thb s VAL 93 Cb -0.19 -3.50 -0.11 0.00 0.00 0.00 0.00 36.38 32.59 1thb s VAL 93 CO 0.79 0.02 1.51 -0.62 0.00 0.00 0.00 175.10 176.80 1thb s ASP 94 N 1.84 6.42 0.44 3.32 2.15 -1.26 -4.85 116.67 124.72 1thb s ASP 94 Ca 0.68 2.95 0.23 0.00 0.43 0.00 0.00 52.55 56.84 1thb s ASP 94 Cb -0.37 -2.65 1.23 0.00 -0.30 0.00 0.00 42.92 40.83 1thb s ASP 94 CO 0.30 -0.85 1.79 -0.65 -0.17 0.00 0.00 175.17 175.59 1thb h PRO 95 N 3.99 0.27 -0.01 4.34 0.11 -1.99 0.27 132.00 138.97 1thb h PRO 95 Ca -0.49 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.61 1thb h PRO 95 Cb 1.23 -0.06 -0.00 0.00 0.11 0.00 0.00 31.00 32.28 1thb h PRO 95 CO 0.72 0.18 0.01 -0.39 -0.21 0.00 0.00 178.00 178.31 1thb h VAL 96 N 0.28 0.65 0.00 3.15 -1.51 -2.04 -1.88 116.25 114.90 1thb h VAL 96 Ca 0.57 0.00 -0.03 0.00 -1.23 0.00 0.00 66.70 66.01 1thb h VAL 96 Cb 1.67 0.99 -0.00 0.00 -2.13 0.00 0.00 31.29 31.81 1thb h VAL 96 CO -0.20 0.00 -0.14 0.78 -1.23 0.00 0.00 177.57 176.78 1thb h ASN 97 N 0.00 0.00 -0.74 4.19 4.21 -1.29 -3.06 115.58 118.89 1thb h ASN 97 Ca 0.01 0.00 -0.04 0.00 1.21 0.00 0.00 56.30 57.48 1thb h ASN 97 Cb 0.03 0.00 -0.03 0.00 -1.12 0.00 0.00 38.32 37.20 1thb h ASN 97 CO -0.00 0.14 0.32 -0.26 -1.29 0.00 0.00 177.43 176.34 1thb h PHE 98 N 0.00 1.11 -0.84 1.19 0.04 -1.50 -1.50 116.94 115.43 1thb h PHE 98 Ca -0.00 -0.07 0.02 0.00 2.80 0.00 0.00 57.97 60.72 1thb h PHE 98 Cb 0.42 -0.34 -0.04 0.00 2.20 0.00 0.00 35.95 38.19 1thb h PHE 98 CO 0.00 0.83 0.56 0.87 -0.60 0.00 0.00 178.31 179.97 1thb h LYS 99 N 1.06 1.08 -0.25 1.51 1.57 -1.69 -0.18 116.57 119.66 1thb h LYS 99 Ca 0.25 -0.06 -0.16 0.00 -1.87 0.00 0.00 60.65 58.80 1thb h LYS 99 Cb 0.18 -0.24 0.00 0.00 0.08 0.00 0.00 32.23 32.25 1thb h LYS 99 CO -0.02 0.71 -0.48 -0.07 -0.57 0.00 0.00 179.45 179.02 1thb h LEU 100 N 1.11 0.85 -0.21 2.94 3.38 -1.50 -1.41 115.31 120.46 1thb h LEU 100 Ca 0.32 -0.54 -0.22 0.00 0.09 0.00 0.00 57.88 57.53 1thb h LEU 100 Cb -0.07 -0.24 0.01 0.00 0.09 0.00 0.00 40.66 40.44 1thb h LEU 100 CO -0.08 1.23 -0.79 0.25 0.09 0.00 0.00 178.44 179.14 1thb h LEU 101 N 0.50 0.82 -0.48 1.67 5.85 -0.97 -2.45 115.31 120.25 1thb h LEU 101 Ca 0.01 -0.54 0.10 0.00 0.84 0.00 0.00 57.88 58.28 1thb h LEU 101 Cb 1.08 -0.24 -0.10 0.00 0.37 0.00 0.00 40.66 41.77 1thb h LEU 101 CO 0.11 1.33 -0.20 0.28 -0.34 0.00 0.00 178.44 179.62 1thb h SER 102 N 0.46 -0.69 -0.35 1.25 0.02 -0.99 0.26 113.55 113.51 1thb h SER 102 Ca -0.05 0.17 0.01 0.00 -0.84 0.00 0.00 61.79 61.07 1thb h SER 102 Cb 1.40 0.39 -0.02 0.00 0.14 0.00 0.00 62.40 64.32 1thb h SER 102 CO 0.15 -0.23 0.22 -0.74 -1.14 0.00 0.00 176.83 175.10 1thb h HIS 103 N -0.09 0.42 0.00 3.45 -0.00 -1.15 0.03 115.15 117.81 1thb h HIS 103 Ca 0.23 0.01 -0.08 0.00 -0.00 0.00 0.00 60.37 60.53 1thb h HIS 103 Cb 0.45 -0.14 -0.01 0.00 -0.00 0.00 0.00 27.41 27.70 1thb h HIS 103 CO -0.48 0.26 -0.38 0.00 -0.00 0.00 0.00 177.93 177.34 1thb h LEU 105 N 0.00 0.95 -0.73 0.00 3.38 -0.03 -0.57 115.31 118.31 1thb h LEU 105 Ca -0.00 -0.42 -0.02 0.00 0.09 0.00 0.00 57.88 57.52 1thb h LEU 105 Cb 0.70 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 41.15 1thb h LEU 105 CO 0.05 1.17 0.38 0.25 0.09 0.00 0.00 178.44 180.38 1thb h LEU 106 N 0.73 0.92 -0.48 1.67 5.85 -0.60 0.12 115.31 123.53 1thb h LEU 106 Ca 0.08 -0.11 -0.04 0.00 0.84 0.00 0.00 57.88 58.66 1thb h LEU 106 Cb 0.84 -0.24 -0.02 0.00 0.37 0.00 0.00 40.66 41.61 1thb h LEU 106 CO 0.07 0.77 0.14 0.58 -0.34 0.00 0.00 178.44 179.66 1thb h VAL 107 N 1.01 1.23 -0.48 1.05 2.07 -1.09 -1.01 116.25 119.03 1thb h VAL 107 Ca 0.25 -0.78 0.00 0.00 0.82 0.00 0.00 66.70 67.00 1thb h VAL 107 Cb 0.06 0.83 -0.02 0.00 -1.52 0.00 0.00 31.29 30.63 1thb h VAL 107 CO -0.04 0.28 0.31 0.74 0.02 0.00 0.00 177.57 178.88 1thb h THR 108 N 0.65 1.13 -0.30 2.57 2.02 -0.45 -0.15 112.91 118.38 1thb h THR 108 Ca 0.15 -0.27 -0.07 0.00 0.77 0.00 0.00 66.41 67.00 1thb h THR 108 Cb 0.29 0.45 -0.01 0.00 -1.74 0.00 0.00 68.15 67.14 1thb h THR 108 CO -0.00 0.13 -0.07 -0.07 0.37 0.00 0.00 175.52 175.87 1thb h LEU 109 N 0.65 0.59 -0.56 2.58 3.38 -0.62 -2.14 115.31 119.19 1thb h LEU 109 Ca 0.17 -0.37 0.10 0.00 0.09 0.00 0.00 57.88 57.87 1thb h LEU 109 Cb -0.05 -0.16 -0.07 0.00 0.09 0.00 0.00 40.66 40.47 1thb h LEU 109 CO -0.04 0.82 0.15 0.00 0.09 0.00 0.00 178.44 179.46 1thb h ALA 110 N 0.79 0.67 0.00 1.53 0.00 -0.95 0.27 119.26 121.57 1thb h ALA 110 Ca 0.08 0.11 -0.05 0.00 0.00 0.00 0.00 54.91 55.04 1thb h ALA 110 Cb 0.56 0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.47 1thb h ALA 110 CO 0.03 -0.27 -0.22 0.00 0.00 0.00 0.00 179.25 178.78 1thb h ALA 111 N 1.42 1.31 0.00 0.00 0.00 -0.71 -3.31 119.26 117.97 1thb h ALA 111 Ca 0.29 -0.20 -0.02 0.00 0.00 0.00 0.00 54.91 54.97 1thb h ALA 111 Cb 0.39 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.14 1thb h ALA 111 CO -0.34 0.28 -1.55 0.72 0.00 0.00 0.00 179.25 178.35 1thb n HIS 112 N -3.81 0.00 -2.82 0.00 8.25 -0.42 -4.78 115.22 111.65 1thb n HIS 112 Ca -0.02 0.00 -0.24 0.00 -0.26 0.00 0.00 57.72 57.21 1thb n HIS 112 Cb 0.32 -0.29 -0.02 0.00 1.12 0.00 0.00 29.99 31.12 1thb n HIS 112 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 1thb n LEU 113 N -1.95 3.66 -0.16 2.41 4.77 0.82 -4.94 117.00 121.61 1thb n LEU 113 Ca -0.04 -5.25 -0.05 0.00 -0.03 0.00 0.00 56.01 50.64 1thb n LEU 113 Cb 0.36 -0.23 0.04 0.00 -2.33 0.00 0.00 43.42 41.26 1thb n LEU 113 CO 0.24 2.24 1.02 1.55 -1.33 0.00 0.00 177.39 181.11 1thb h PRO 114 N 2.87 0.48 -0.24 3.23 0.13 -1.79 1.29 132.00 137.98 1thb h PRO 114 Ca 0.15 -0.03 -0.08 0.00 -0.87 0.00 0.00 66.00 65.17 1thb h PRO 114 Cb 0.76 -0.11 -0.01 0.00 0.13 0.00 0.00 31.00 31.77 1thb h PRO 114 CO 0.74 0.32 -0.21 0.00 -0.23 0.00 0.00 178.00 178.62 1thb h ALA 115 N 1.25 1.20 0.00 -0.56 0.00 -1.92 -2.66 119.26 116.57 1thb h ALA 115 Ca 0.21 -0.31 -0.04 0.00 0.00 0.00 0.00 54.91 54.77 1thb h ALA 115 Cb 0.10 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 1thb h ALA 115 CO -0.13 0.51 -0.53 0.93 0.00 0.00 0.00 179.25 180.03 1thb h GLU 116 N 0.38 0.00 -3.31 0.00 3.07 -1.74 -3.40 114.58 109.58 1thb h GLU 116 Ca 0.06 0.00 -0.71 0.00 -0.50 0.00 0.00 59.36 58.22 1thb h GLU 116 Cb 0.59 0.00 -0.04 0.00 -0.84 0.00 0.00 28.75 28.45 1thb h GLU 116 CO 0.04 0.13 3.14 0.34 -1.40 0.00 0.00 179.01 181.26 1thb n PHE 117 N -2.99 2.86 -1.93 4.33 7.35 0.44 -4.68 117.46 122.84 1thb n PHE 117 Ca 0.01 -2.97 -0.29 0.00 -0.76 0.00 0.00 57.45 53.44 1thb n PHE 117 Cb 0.61 -2.33 0.09 0.00 0.35 0.00 0.00 39.48 38.20 1thb n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1thb s THR 118 N 1.68 2.04 0.15 -2.13 -4.23 -1.26 -4.77 115.64 107.12 1thb s THR 118 Ca 0.56 -0.02 -0.19 0.00 -1.18 0.00 0.00 61.69 60.86 1thb s THR 118 Cb 0.16 -3.00 0.05 0.00 1.34 0.00 0.00 72.50 71.04 1thb s THR 118 CO -0.07 -0.00 1.67 -0.65 -0.54 0.00 0.00 174.62 175.03 1thb h PRO 119 N -1.01 -0.05 -0.74 3.99 0.11 -1.99 0.40 132.00 132.71 1thb h PRO 119 Ca -0.46 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 65.62 1thb h PRO 119 Cb 1.33 0.01 -0.03 0.00 0.11 0.00 0.00 31.00 32.42 1thb h PRO 119 CO 0.65 -0.04 0.32 0.00 -0.21 0.00 0.00 178.00 178.73 1thb h ALA 120 N 1.22 1.18 -0.22 -0.75 0.00 -1.95 0.32 119.26 119.06 1thb h ALA 120 Ca 0.15 -0.17 -0.08 0.00 0.00 0.00 0.00 54.91 54.81 1thb h ALA 120 Cb 0.29 -0.29 -0.00 0.00 0.00 0.00 0.00 17.79 17.78 1thb h ALA 120 CO -0.35 0.61 -0.19 0.28 0.00 0.00 0.00 179.25 179.60 1thb h VAL 121 N 1.05 1.32 -0.48 0.00 2.07 -1.54 -1.01 116.25 117.66 1thb h VAL 121 Ca 0.25 -1.34 0.06 0.00 0.82 0.00 0.00 66.70 66.48 1thb h VAL 121 Cb 0.16 1.71 -0.05 0.00 -1.52 0.00 0.00 31.29 31.59 1thb h VAL 121 CO -0.03 0.41 0.20 -0.74 0.02 0.00 0.00 177.57 177.44 1thb h HIS 122 N 0.20 0.36 -0.19 1.57 6.17 -0.08 0.11 115.15 123.30 1thb h HIS 122 Ca 0.04 0.02 0.04 0.00 0.71 0.00 0.00 60.37 61.18 1thb h HIS 122 Cb 0.74 -0.09 -0.04 0.00 2.52 0.00 0.00 27.41 30.54 1thb h HIS 122 CO 0.08 0.15 -0.05 0.00 0.71 0.00 0.00 177.93 178.81 1thb h ALA 123 N 1.30 0.12 -0.04 5.26 0.00 -0.70 -0.49 119.26 124.70 1thb h ALA 123 Ca 0.22 0.07 -0.00 0.00 0.00 0.00 0.00 54.91 55.21 1thb h ALA 123 Cb 0.20 0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.14 1thb h ALA 123 CO -0.20 -0.48 0.02 0.77 0.00 0.00 0.00 179.25 179.36 1thb h SER 124 N -0.01 0.06 -0.62 0.00 0.02 -0.53 -1.60 113.55 110.86 1thb h SER 124 Ca 0.09 -0.10 0.05 0.00 -0.84 0.00 0.00 61.79 60.99 1thb h SER 124 Cb 0.15 -0.01 -0.05 0.00 0.14 0.00 0.00 62.40 62.62 1thb h SER 124 CO -0.20 0.14 0.34 -0.07 -1.14 0.00 0.00 176.83 175.90 1thb h LEU 125 N -0.03 0.51 -0.47 5.07 3.38 -0.63 -0.21 115.31 122.92 1thb h LEU 125 Ca 0.02 0.03 -0.04 0.00 0.09 0.00 0.00 57.88 57.98 1thb h LEU 125 Cb 0.10 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 40.76 1thb h LEU 125 CO -0.00 0.34 0.15 -0.78 0.09 0.00 0.00 178.44 178.24 1thb h ASP 126 N 0.64 0.69 -0.70 -0.43 3.58 -0.79 -0.04 116.42 119.37 1thb h ASP 126 Ca 0.28 -0.20 -0.02 0.00 0.42 0.00 0.00 57.03 57.50 1thb h ASP 126 Cb 0.16 -0.18 -0.03 0.00 1.72 0.00 0.00 39.33 41.00 1thb h ASP 126 CO -0.17 0.71 0.36 0.11 -2.88 0.00 0.00 179.24 177.37 1thb h LYS 127 N 0.63 1.00 0.08 0.28 1.57 -0.99 0.93 116.57 120.07 1thb h LYS 127 Ca 0.15 -0.13 0.00 0.00 -1.87 0.00 0.00 60.65 58.80 1thb h LYS 127 Cb 0.26 -0.19 -0.01 0.00 0.08 0.00 0.00 32.23 32.37 1thb h LYS 127 CO -0.01 0.77 -0.09 0.35 -0.57 0.00 0.00 179.45 179.90 1thb h PHE 128 N 0.97 -0.22 -0.39 -1.35 3.57 -0.77 -0.59 116.94 118.16 1thb h PHE 128 Ca 0.24 0.00 -0.08 0.00 3.53 0.00 0.00 57.97 61.67 1thb h PHE 128 Cb 0.08 0.09 -0.02 0.00 2.79 0.00 0.00 35.95 38.89 1thb h PHE 128 CO 0.00 -0.14 -0.09 -0.07 -2.23 0.00 0.00 178.31 175.79 1thb h LEU 129 N -0.19 0.65 -0.87 0.59 3.38 -0.79 0.64 115.31 118.72 1thb h LEU 129 Ca 0.01 -0.17 -0.05 0.00 0.09 0.00 0.00 57.88 57.76 1thb h LEU 129 Cb 0.19 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 40.73 1thb h LEU 129 CO -0.03 0.77 0.26 0.00 0.09 0.00 0.00 178.44 179.54 1thb h ALA 130 N 1.29 1.09 -0.19 1.53 0.00 -0.52 0.03 119.26 122.50 1thb h ALA 130 Ca 0.11 -0.20 -0.02 0.00 0.00 0.00 0.00 54.91 54.80 1thb h ALA 130 Cb 0.51 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 1thb h ALA 130 CO 0.03 0.63 0.03 0.77 0.00 0.00 0.00 179.25 180.71 1thb h SER 131 N 1.06 0.30 -0.31 0.00 0.02 0.42 -1.57 113.55 113.47 1thb h SER 131 Ca 0.24 -0.26 0.02 0.00 -0.84 0.00 0.00 61.79 60.94 1thb h SER 131 Cb 0.24 -0.08 -0.02 0.00 0.14 0.00 0.00 62.40 62.68 1thb h SER 131 CO -0.02 0.49 0.16 0.58 -1.14 0.00 0.00 176.83 176.91 1thb h VAL 132 N 0.10 1.00 -0.85 2.27 2.07 -0.79 -1.18 116.25 118.87 1thb h VAL 132 Ca 0.06 -0.12 0.01 0.00 0.82 0.00 0.00 66.70 67.47 1thb h VAL 132 Cb 0.32 0.63 -0.04 0.00 -1.52 0.00 0.00 31.29 30.68 1thb h VAL 132 CO 0.00 0.06 0.56 0.28 0.02 0.00 0.00 177.57 178.49 1thb h SER 133 N 0.34 0.96 -0.26 0.57 0.02 -0.87 -1.51 113.55 112.80 1thb h SER 133 Ca 0.13 -0.02 -0.01 0.00 -0.84 0.00 0.00 61.79 61.05 1thb h SER 133 Cb 0.03 -0.23 -0.01 0.00 0.14 0.00 0.00 62.40 62.33 1thb h SER 133 CO -0.08 0.68 0.13 0.74 -1.14 0.00 0.00 176.83 177.17 1thb h THR 134 N 1.13 1.14 -0.31 -2.27 2.02 -1.08 -1.80 112.91 111.74 1thb h THR 134 Ca 0.32 -0.38 0.04 0.00 0.77 0.00 0.00 66.41 67.15 1thb h THR 134 Cb -0.10 0.91 -0.03 0.00 -1.74 0.00 0.00 68.15 67.19 1thb h THR 134 CO -0.08 0.14 0.10 0.58 0.37 0.00 0.00 175.52 176.63 1thb h VAL 135 N 0.30 0.91 0.00 3.16 2.07 -0.72 -1.82 116.25 120.14 1thb h VAL 135 Ca 0.09 -0.08 -0.03 0.00 0.82 0.00 0.00 66.70 67.50 1thb h VAL 135 Cb 0.10 0.65 -0.00 0.00 -1.52 0.00 0.00 31.29 30.52 1thb h VAL 135 CO -0.01 0.04 -0.14 -0.07 0.02 0.00 0.00 177.57 177.41 1thb h LEU 136 N 0.23 0.00 -2.28 2.57 3.38 -0.93 -2.83 115.31 115.46 1thb h LEU 136 Ca 0.14 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.11 1thb h LEU 136 Cb 0.12 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.87 1thb h LEU 136 CO -0.15 0.14 0.00 0.35 0.09 0.00 0.00 178.44 178.87 1thb n THR 137 N -3.38 0.56 0.26 0.22 -2.24 -0.71 -4.35 114.28 104.64 1thb n THR 137 Ca -0.00 -0.78 0.11 0.00 -2.27 0.00 0.00 64.05 61.11 1thb n THR 137 Cb 0.33 0.84 0.68 0.00 -2.10 0.00 0.00 70.33 70.08 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 2.52 0.00 -0.50 3.42 4.64 -1.07 -2.82 113.55 119.74 1thb h SER 138 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1thb h SER 138 Cb 0.68 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.77 1thb h SER 138 CO 0.00 0.14 0.00 0.29 -0.87 0.00 0.00 176.83 176.39 1thb n LYS 139 N -3.72 3.52 0.01 4.77 5.02 -1.26 -4.63 118.16 121.85 1thb n LYS 139 Ca -0.02 -2.76 0.01 0.00 -2.02 0.00 0.00 58.31 53.52 1thb n LYS 139 Cb 0.25 -1.81 0.33 0.00 -0.02 0.00 0.00 35.03 33.78 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 3.21 0.52 0.00 2.13 0.99 -1.82 -3.45 116.97 118.54 1thb h TYR 140 Ca 0.00 -0.04 0.00 0.00 2.00 0.00 0.00 58.73 60.69 1thb h TYR 140 Cb 1.37 -0.16 0.00 0.00 1.00 0.00 0.00 36.73 38.95 1thb h TYR 140 CO 0.64 0.47 0.00 2.89 -0.00 0.00 0.00 178.16 182.17