#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a3o s LEU 3 N 0.00 4.52 1.05 2.41 1.43 -1.26 -5.03 118.68 121.81 1a3o s LEU 3 Ca 0.00 2.33 -0.17 0.00 -1.03 0.00 0.00 54.13 55.26 1a3o s LEU 3 Cb 0.00 -3.63 0.23 0.00 0.03 0.00 0.00 46.19 42.82 1a3o s LEU 3 CO 0.00 -0.23 1.25 0.42 0.23 0.00 0.00 176.35 178.03 1a3o s THR 4 N -1.05 1.86 0.13 5.49 -4.23 -1.26 -4.77 115.64 111.80 1a3o s THR 4 Ca 0.46 0.00 -0.11 0.00 -1.18 0.00 0.00 61.69 60.86 1a3o s THR 4 Cb -0.33 -2.83 -0.08 0.00 1.34 0.00 0.00 72.50 70.60 1a3o s THR 4 CO 0.43 0.00 1.42 1.55 -0.54 0.00 0.00 174.62 177.48 1a3o h PRO 5 N -1.98 0.89 -0.51 3.99 0.13 -1.98 0.95 132.00 133.48 1a3o h PRO 5 Ca -0.44 -0.55 -0.02 0.00 -0.87 0.00 0.00 66.00 64.12 1a3o h PRO 5 Cb 1.25 0.06 -0.02 0.00 0.13 0.00 0.00 31.00 32.41 1a3o h PRO 5 CO 0.36 1.19 0.24 1.49 -0.23 0.00 0.00 178.00 181.04 1a3o h GLU 6 N 0.69 0.75 -0.21 0.86 4.81 -1.99 0.64 114.58 120.13 1a3o h GLU 6 Ca 0.02 -0.12 -0.01 0.00 -0.13 0.00 0.00 59.36 59.12 1a3o h GLU 6 Cb 1.12 -0.13 -0.01 0.00 0.63 0.00 0.00 28.75 30.36 1a3o h GLU 6 CO 0.12 0.63 0.08 0.93 -0.73 0.00 0.00 179.01 180.04 1a3o h GLU 7 N 0.69 0.32 -0.41 1.92 5.08 -1.85 -0.59 114.58 119.74 1a3o h GLU 7 Ca 0.18 -0.06 0.01 0.00 -1.00 0.00 0.00 59.36 58.49 1a3o h GLU 7 Cb 0.14 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.32 1a3o h GLU 7 CO -0.02 0.39 0.26 0.87 -1.00 0.00 0.00 179.01 179.51 1a3o h LYS 8 N 0.19 0.51 -0.77 2.33 1.57 -0.51 -0.98 116.57 118.90 1a3o h LYS 8 Ca 0.07 -0.03 0.03 0.00 -1.87 0.00 0.00 60.65 58.85 1a3o h LYS 8 Cb 0.19 -0.11 -0.05 0.00 0.08 0.00 0.00 32.23 32.34 1a3o h LYS 8 CO -0.00 0.34 0.49 0.77 -0.57 0.00 0.00 179.45 180.47 1a3o h SER 9 N 0.52 0.82 -0.57 0.86 0.02 -0.61 -0.45 113.55 114.14 1a3o h SER 9 Ca 0.16 -0.01 0.04 0.00 -0.84 0.00 0.00 61.79 61.14 1a3o h SER 9 Cb -0.03 -0.19 -0.04 0.00 0.14 0.00 0.00 62.40 62.29 1a3o h SER 9 CO -0.06 0.57 0.33 0.00 -1.14 0.00 0.00 176.83 176.53 1a3o h ALA 10 N 1.32 0.74 -0.06 3.77 0.00 -0.36 -0.35 119.26 124.32 1a3o h ALA 10 Ca 0.30 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.21 1a3o h ALA 10 Cb -0.01 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 17.64 1a3o h ALA 10 CO -0.10 0.03 0.03 0.28 0.00 0.00 0.00 179.25 179.48 1a3o h VAL 11 N 0.64 1.11 -0.83 0.00 2.07 -0.73 -2.56 116.25 115.95 1a3o h VAL 11 Ca 0.24 -0.32 -0.03 0.00 0.82 0.00 0.00 66.70 67.42 1a3o h VAL 11 Cb 0.08 1.21 -0.04 0.00 -1.52 0.00 0.00 31.29 31.02 1a3o h VAL 11 CO -0.13 0.09 0.41 0.74 0.02 0.00 0.00 177.57 178.70 1a3o h THR 12 N -0.03 1.25 -0.33 2.57 2.02 -0.74 -0.70 112.91 116.95 1a3o h THR 12 Ca 0.02 -0.70 -0.07 0.00 0.77 0.00 0.00 66.41 66.43 1a3o h THR 12 Cb 0.12 0.18 -0.01 0.00 -1.74 0.00 0.00 68.15 66.70 1a3o h THR 12 CO -0.00 0.30 -0.08 0.00 0.37 0.00 0.00 175.52 176.11 1a3o h ALA 13 N 1.27 0.45 -0.46 6.16 0.00 -1.05 -2.20 119.26 123.43 1a3o h ALA 13 Ca 0.29 -0.29 -0.13 0.00 0.00 0.00 0.00 54.91 54.77 1a3o h ALA 13 Cb 0.10 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 1a3o h ALA 13 CO -0.04 0.29 -0.23 1.25 0.00 0.00 0.00 179.25 180.52 1a3o h LEU 14 N 0.42 0.99 -2.07 0.00 6.46 -1.29 -2.98 115.31 116.83 1a3o h LEU 14 Ca 0.08 -0.38 -0.02 0.00 -0.12 0.00 0.00 57.88 57.44 1a3o h LEU 14 Cb 0.57 -0.27 -0.00 0.00 -0.73 0.00 0.00 40.66 40.23 1a3o h LEU 14 CO 0.03 1.17 -0.09 -0.25 -0.62 0.00 0.00 178.44 178.69 1a3o h TRP 15 N 0.83 0.00 0.00 1.25 2.91 -0.85 -1.47 115.95 118.62 1a3o h TRP 15 Ca 0.10 0.00 -0.02 0.00 1.13 0.00 0.00 58.89 60.11 1a3o h TRP 15 Cb 0.81 0.00 -0.00 0.00 -0.51 0.00 0.00 29.16 29.46 1a3o h TRP 15 CO 0.05 0.09 -0.08 0.78 -1.03 0.00 0.00 178.44 178.25 1a3o h GLY 16 N 0.57 0.00 0.38 2.65 0.00 -1.24 -2.20 103.07 103.23 1a3o h GLY 16 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1a3o h GLY 16 CO 0.01 0.00 -0.37 0.28 0.00 0.00 0.00 176.54 176.46 1a3o n LYS 17 N -3.75 0.59 -2.88 4.80 5.02 -0.56 -4.91 118.16 116.46 1a3o n LYS 17 Ca -0.02 -0.36 -0.41 0.00 -2.02 0.00 0.00 58.31 55.49 1a3o n LYS 17 Cb 0.18 -1.49 -0.04 0.00 -0.02 0.00 0.00 35.03 33.66 1a3o n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1a3o s VAL 18 N -2.66 4.90 -0.68 -0.18 1.01 -0.83 -4.98 120.40 116.98 1a3o s VAL 18 Ca 0.20 1.68 -0.24 0.00 0.00 0.00 0.00 61.98 63.61 1a3o s VAL 18 Cb 0.19 -4.15 0.06 0.00 0.00 0.00 0.00 36.38 32.47 1a3o s VAL 18 CO 0.59 0.08 1.04 0.21 0.00 0.00 0.00 175.10 177.02 1a3o s ASN 19 N 1.07 6.17 0.19 3.32 3.84 -1.26 -4.90 114.94 123.36 1a3o s ASN 19 Ca 0.40 -0.85 -0.12 0.00 0.21 0.00 0.00 52.86 52.50 1a3o s ASN 19 Cb -0.17 -2.45 0.14 0.00 -0.55 0.00 0.00 41.25 38.21 1a3o s ASN 19 CO 0.15 -1.54 1.81 0.58 -2.79 0.00 0.00 177.10 175.31 1a3o h VAL 20 N 5.99 1.02 0.06 -5.21 2.07 -1.94 0.18 116.25 118.42 1a3o h VAL 20 Ca -0.29 -0.21 0.00 0.00 0.82 0.00 0.00 66.70 67.02 1a3o h VAL 20 Cb 1.07 0.35 -0.00 0.00 -1.52 0.00 0.00 31.29 31.18 1a3o h VAL 20 CO 1.21 0.11 -0.05 0.44 0.02 0.00 0.00 177.57 179.30 1a3o h ASP 21 N 0.62 -0.14 -0.33 0.57 3.32 -1.91 0.10 116.42 118.66 1a3o h ASP 21 Ca 0.23 0.01 -0.05 0.00 0.02 0.00 0.00 57.03 57.24 1a3o h ASP 21 Cb 0.07 0.05 -0.01 0.00 0.22 0.00 0.00 39.33 39.66 1a3o h ASP 21 CO -0.12 -0.08 0.00 -0.33 -1.72 0.00 0.00 179.24 176.99 1a3o h GLU 22 N -0.12 0.57 -0.44 3.56 5.08 -1.83 -2.03 114.58 119.37 1a3o h GLU 22 Ca 0.00 -0.18 -0.08 0.00 -1.00 0.00 0.00 59.36 58.10 1a3o h GLU 22 Cb 0.12 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.29 1a3o h GLU 22 CO -0.01 0.70 -0.06 0.28 -1.00 0.00 0.00 179.01 178.92 1a3o h VAL 23 N 0.38 1.25 -0.15 3.13 2.07 -0.64 -1.16 116.25 121.14 1a3o h VAL 23 Ca 0.09 -1.09 -0.00 0.00 0.82 0.00 0.00 66.70 66.53 1a3o h VAL 23 Cb 0.44 0.98 -0.01 0.00 -1.52 0.00 0.00 31.29 31.18 1a3o h VAL 23 CO 0.02 0.37 0.08 1.23 0.02 0.00 0.00 177.57 179.29 1a3o h GLY 24 N 0.97 0.22 1.27 2.17 0.00 -0.64 0.17 103.07 107.24 1a3o h GLY 24 Ca 0.13 -0.10 -0.02 0.00 0.00 0.00 0.00 47.33 47.34 1a3o h GLY 24 CO 0.03 0.09 0.37 -1.33 0.00 0.00 0.00 176.54 175.70 1a3o h GLY 25 N 0.14 1.02 0.95 4.60 0.00 -1.14 -0.63 103.07 108.01 1a3o h GLY 25 Ca 0.05 -0.45 -0.12 0.00 0.00 0.00 0.00 47.33 46.80 1a3o h GLY 25 CO -0.01 0.44 -0.32 -2.09 0.00 0.00 0.00 176.54 174.56 1a3o h GLU 26 N 0.96 0.66 -0.18 4.80 4.57 -0.73 -1.66 114.58 123.01 1a3o h GLU 26 Ca 0.24 -0.38 -0.07 0.00 -1.18 0.00 0.00 59.36 57.98 1a3o h GLU 26 Cb 0.04 0.03 -0.00 0.00 -0.16 0.00 0.00 28.75 28.65 1a3o h GLU 26 CO -0.04 0.99 -0.17 0.00 -1.18 0.00 0.00 179.01 178.61 1a3o h ALA 27 N 0.67 0.26 -0.51 2.92 0.00 -0.89 -0.15 119.26 121.55 1a3o h ALA 27 Ca 0.03 -0.34 -0.09 0.00 0.00 0.00 0.00 54.91 54.51 1a3o h ALA 27 Cb 0.90 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.61 1a3o h ALA 27 CO 0.08 0.17 -0.04 1.25 0.00 0.00 0.00 179.25 180.70 1a3o h LEU 28 N 0.09 0.92 -0.19 0.00 5.85 -1.13 -0.87 115.31 119.99 1a3o h LEU 28 Ca 0.03 -0.33 0.02 0.00 0.84 0.00 0.00 57.88 58.44 1a3o h LEU 28 Cb 0.70 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 41.46 1a3o h LEU 28 CO 0.04 1.03 0.07 1.23 -0.34 0.00 0.00 178.44 180.47 1a3o h GLY 29 N 0.80 0.23 1.56 3.75 0.00 -1.24 -1.94 103.07 106.23 1a3o h GLY 29 Ca 0.14 -0.05 -0.01 0.00 0.00 0.00 0.00 47.33 47.42 1a3o h GLY 29 CO 0.03 0.03 0.25 3.21 0.00 0.00 0.00 176.54 180.06 1a3o h ARG 30 N 0.17 0.58 -0.58 4.80 3.08 -0.84 -0.98 114.38 120.61 1a3o h ARG 30 Ca 0.08 -0.05 -0.01 0.00 0.07 0.00 0.00 59.98 60.07 1a3o h ARG 30 Cb 0.04 -0.12 -0.03 0.00 0.08 0.00 0.00 29.97 29.94 1a3o h ARG 30 CO -0.08 0.42 0.32 1.25 -1.07 0.00 0.00 179.97 180.82 1a3o h LEU 31 N 0.59 0.72 -1.07 3.04 5.85 -0.52 0.13 115.31 124.05 1a3o h LEU 31 Ca 0.16 -0.09 -0.08 0.00 0.84 0.00 0.00 57.88 58.71 1a3o h LEU 31 Cb 0.00 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 40.84 1a3o h LEU 31 CO -0.03 0.60 -0.36 -0.07 -0.34 0.00 0.00 178.44 178.24 1a3o h LEU 32 N 0.78 0.00 0.01 2.25 4.07 -0.77 -0.45 115.31 121.19 1a3o h LEU 32 Ca 0.20 0.00 -0.04 0.00 0.08 0.00 0.00 57.88 58.12 1a3o h LEU 32 Cb 0.04 0.00 -0.00 0.00 1.08 0.00 0.00 40.66 41.77 1a3o h LEU 32 CO -0.03 0.36 -0.23 0.58 -1.08 0.00 0.00 178.44 178.04 1a3o h VAL 33 N 0.00 1.66 -0.36 1.22 2.07 -0.86 -3.28 116.25 116.70 1a3o h VAL 33 Ca -0.00 -2.34 -0.14 0.00 0.82 0.00 0.00 66.70 65.04 1a3o h VAL 33 Cb 0.82 3.22 -0.01 0.00 -1.52 0.00 0.00 31.29 33.80 1a3o h VAL 33 CO 0.05 0.58 -0.33 0.58 0.02 0.00 0.00 177.57 178.47 1a3o h VAL 34 N -0.96 1.28 -2.89 2.57 2.07 -0.74 -3.35 116.25 114.24 1a3o h VAL 34 Ca -0.06 -1.50 -0.61 0.00 0.82 0.00 0.00 66.70 65.35 1a3o h VAL 34 Cb 1.08 1.42 -0.42 0.00 -1.52 0.00 0.00 31.29 31.86 1a3o h VAL 34 CO -0.02 0.50 -0.61 -1.22 0.02 0.00 0.00 177.57 176.23 1a3o n TYR 35 N -4.14 2.95 0.31 1.57 4.01 -0.18 -4.98 117.16 116.69 1a3o n TYR 35 Ca -0.03 -4.21 0.10 0.00 -0.16 0.00 0.00 57.90 53.61 1a3o n TYR 35 Cb 0.51 -0.55 0.44 0.00 -0.31 0.00 0.00 39.34 39.44 1a3o n TYR 35 CO 0.00 0.00 0.00 -0.35 -0.46 0.00 0.00 176.86 176.05 1a3o n PRO 36 N 1.86 0.13 0.26 -0.72 -0.04 -1.24 -1.36 135.00 133.89 1a3o n PRO 36 Ca 0.22 0.46 0.16 0.00 -0.04 0.00 0.00 63.50 64.30 1a3o n PRO 36 Cb 0.37 -1.81 0.59 0.00 -0.04 0.00 0.00 33.50 32.62 1a3o n PRO 36 CO 0.00 0.00 0.00 0.11 -0.04 0.00 0.00 175.50 175.57 1a3o h TRP 37 N 0.00 0.00 0.00 0.54 0.09 -1.91 -2.42 115.95 112.24 1a3o h TRP 37 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.89 58.98 1a3o h TRP 37 Cb 0.22 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.46 1a3o h TRP 37 CO 0.00 0.00 0.00 0.25 0.09 0.00 0.00 178.44 178.78 1a3o n THR 38 N -3.03 1.08 0.31 0.12 -2.24 -0.47 -1.81 114.28 108.25 1a3o n THR 38 Ca 0.01 0.29 0.20 0.00 -2.27 0.00 0.00 64.05 62.28 1a3o n THR 38 Cb 0.34 -1.12 1.02 0.00 -2.10 0.00 0.00 70.33 68.47 1a3o n THR 38 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 1a3o h GLN 39 N 0.00 0.00 0.00 -0.78 4.20 -1.63 -1.89 115.11 115.01 1a3o h GLN 39 Ca 0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 1a3o h GLN 39 Cb 0.24 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.02 1a3o h GLN 39 CO 0.00 0.02 0.00 0.00 -0.67 0.00 0.00 178.83 178.18 1a3o h ARG 40 N 0.00 0.00 -0.01 1.46 2.47 -1.58 -0.49 114.38 116.23 1a3o h ARG 40 Ca -0.00 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.72 1a3o h ARG 40 Cb 0.15 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.47 1a3o h ARG 40 CO 0.00 0.00 -0.07 1.19 0.56 0.00 0.00 179.97 181.65 1a3o n PHE 41 N -2.98 0.00 -2.53 3.04 3.72 -0.71 -4.27 117.46 113.73 1a3o n PHE 41 Ca -0.01 0.00 -0.14 0.00 -0.05 0.00 0.00 57.45 57.24 1a3o n PHE 41 Cb 0.18 -0.03 0.02 0.00 -0.94 0.00 0.00 39.48 38.71 1a3o n PHE 41 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 1a3o n PHE 42 N -0.01 2.08 -0.21 1.38 3.72 -0.19 -4.91 117.46 119.32 1a3o n PHE 42 Ca 0.17 -2.62 0.12 0.00 -0.05 0.00 0.00 57.45 55.08 1a3o n PHE 42 Cb 0.36 -0.26 0.42 0.00 -0.94 0.00 0.00 39.48 39.07 1a3o n PHE 42 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 176.76 177.64 1a3o h GLU 43 N 2.64 0.57 -0.54 -1.08 4.39 -1.74 -2.28 114.58 116.55 1a3o h GLU 43 Ca 0.09 -0.03 0.00 0.00 0.34 0.00 0.00 59.36 59.75 1a3o h GLU 43 Cb 1.20 -0.13 0.00 0.00 -0.10 0.00 0.00 28.75 29.72 1a3o h GLU 43 CO 0.57 0.38 0.00 -1.13 -1.16 0.00 0.00 179.01 177.67 1a3o n SER 44 N -4.51 2.89 -0.19 1.42 3.41 -1.26 -4.46 113.62 110.92 1a3o n SER 44 Ca 0.15 -2.13 0.12 0.00 -0.26 0.00 0.00 58.87 56.75 1a3o n SER 44 Cb 0.44 -0.39 0.63 0.00 -0.26 0.00 0.00 64.21 64.63 1a3o n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1a3o n PHE 45 N 0.80 0.04 -1.23 7.33 3.01 -0.86 -5.01 117.46 121.54 1a3o n PHE 45 Ca 0.16 -0.02 0.00 0.00 1.01 0.00 0.00 57.45 58.60 1a3o n PHE 45 Cb 0.50 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.97 1a3o n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1a3o n GLY 46 N 0.98 0.58 3.63 1.37 0.00 -1.26 -4.63 105.19 105.87 1a3o n GLY 46 Ca 0.18 -1.47 -0.43 0.00 0.00 0.00 0.00 46.02 44.30 1a3o n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1a3o s ASP 47 N -4.00 6.59 -0.13 1.61 2.15 -1.26 -4.82 116.67 116.81 1a3o s ASP 47 Ca 0.00 1.44 0.15 0.00 0.43 0.00 0.00 52.55 54.57 1a3o s ASP 47 Cb 0.00 -2.54 0.36 0.00 -0.30 0.00 0.00 42.92 40.44 1a3o s ASP 47 CO 0.00 -1.11 1.18 0.18 -0.17 0.00 0.00 175.17 175.25 1a3o n LEU 48 N 7.80 2.07 0.19 -1.34 4.77 -1.26 -4.18 117.00 125.05 1a3o n LEU 48 Ca 0.16 -3.12 0.06 0.00 -0.03 0.00 0.00 56.01 53.08 1a3o n LEU 48 Cb 0.46 -0.36 0.32 0.00 -2.33 0.00 0.00 43.42 41.50 1a3o n LEU 48 CO 0.63 0.99 0.67 0.77 -1.33 0.00 0.00 177.39 179.11 1a3o h SER 49 N 0.71 0.00 -5.33 -1.43 4.64 -1.91 -3.44 113.55 106.80 1a3o h SER 49 Ca -0.05 0.00 -0.15 0.00 -0.47 0.00 0.00 61.79 61.13 1a3o h SER 49 Cb 1.21 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.15 1a3o h SER 49 CO 0.02 0.38 -0.61 0.42 -0.87 0.00 0.00 176.83 176.17 1a3o s THR 50 N -3.56 0.14 0.23 2.95 -4.23 -1.26 -5.03 115.64 104.89 1a3o s THR 50 Ca 0.00 -1.78 -0.06 0.00 -1.18 0.00 0.00 61.69 58.67 1a3o s THR 50 Cb 0.11 -1.81 0.19 0.00 1.34 0.00 0.00 72.50 72.33 1a3o s THR 50 CO 0.69 -0.64 1.80 -0.65 -0.54 0.00 0.00 174.62 175.28 1a3o h PRO 51 N 2.92 0.70 -0.42 3.99 0.11 -1.98 0.13 132.00 137.45 1a3o h PRO 51 Ca -0.34 -0.04 -0.11 0.00 0.11 0.00 0.00 66.00 65.61 1a3o h PRO 51 Cb 1.18 -0.16 -0.01 0.00 0.11 0.00 0.00 31.00 32.12 1a3o h PRO 51 CO 0.60 0.46 -0.20 -0.44 -0.21 0.00 0.00 178.00 178.21 1a3o h ASP 52 N 0.72 0.82 -0.33 -2.05 3.32 -1.98 -0.32 116.42 116.60 1a3o h ASP 52 Ca 0.37 -0.29 -0.07 0.00 0.02 0.00 0.00 57.03 57.06 1a3o h ASP 52 Cb 0.33 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.64 1a3o h ASP 52 CO -0.24 1.00 -0.07 0.00 -1.72 0.00 0.00 179.24 178.22 1a3o h ALA 53 N 1.06 0.45 0.07 3.45 0.00 -1.54 -0.60 119.26 122.15 1a3o h ALA 53 Ca 0.10 -0.29 -0.00 0.00 0.00 0.00 0.00 54.91 54.72 1a3o h ALA 53 Cb 0.72 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.39 1a3o h ALA 53 CO 0.06 0.28 -0.03 0.28 0.00 0.00 0.00 179.25 179.83 1a3o h VAL 54 N 0.41 0.96 -0.45 0.00 2.07 -0.44 -1.52 116.25 117.29 1a3o h VAL 54 Ca 0.08 -0.09 -0.05 0.00 0.82 0.00 0.00 66.70 67.46 1a3o h VAL 54 Cb 0.56 1.02 -0.02 0.00 -1.52 0.00 0.00 31.29 31.33 1a3o h VAL 54 CO 0.03 0.02 0.08 0.24 0.02 0.00 0.00 177.57 177.96 1a3o h MET 55 N -0.13 0.68 -0.00 1.57 2.07 -0.94 -2.61 114.93 115.56 1a3o h MET 55 Ca -0.01 -0.14 0.00 0.00 -2.07 0.00 0.00 59.70 57.48 1a3o h MET 55 Cb 0.11 -0.10 0.00 0.00 -1.87 0.00 0.00 31.60 29.73 1a3o h MET 55 CO 0.02 0.64 -0.15 0.41 1.07 0.00 0.00 176.91 178.90 1a3o n GLY 56 N -0.90 -0.99 3.67 8.32 0.00 -0.24 -4.80 105.19 110.25 1a3o n GLY 56 Ca 0.03 -0.27 -0.42 0.00 0.00 0.00 0.00 46.02 45.35 1a3o n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1a3o s ASN 57 N -2.58 6.68 0.33 1.61 3.84 -0.58 -4.91 114.94 119.34 1a3o s ASN 57 Ca 0.25 2.27 0.05 0.00 0.21 0.00 0.00 52.86 55.64 1a3o s ASN 57 Cb 0.20 -2.54 0.68 0.00 -0.55 0.00 0.00 41.25 39.03 1a3o s ASN 57 CO 0.51 -0.88 1.90 1.55 -2.79 0.00 0.00 177.10 177.38 1a3o h PRO 58 N 8.96 0.83 -0.30 0.43 0.13 -1.90 -0.79 132.00 139.36 1a3o h PRO 58 Ca -0.40 -0.05 -0.11 0.00 -0.87 0.00 0.00 66.00 64.57 1a3o h PRO 58 Cb 1.18 -0.19 -0.01 0.00 0.13 0.00 0.00 31.00 32.11 1a3o h PRO 58 CO 0.94 0.55 -0.29 0.87 -0.23 0.00 0.00 178.00 179.83 1a3o h LYS 59 N 0.85 0.61 -0.18 0.86 1.57 -1.91 0.34 116.57 118.71 1a3o h LYS 59 Ca 0.40 -0.26 -0.03 0.00 -1.87 0.00 0.00 60.65 58.89 1a3o h LYS 59 Cb 0.42 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.70 1a3o h LYS 59 CO -0.17 0.83 -0.01 0.28 -0.57 0.00 0.00 179.45 179.82 1a3o h VAL 60 N 0.52 1.26 -0.78 0.50 2.07 -1.72 0.83 116.25 118.94 1a3o h VAL 60 Ca 0.07 -0.89 -0.05 0.00 0.82 0.00 0.00 66.70 66.64 1a3o h VAL 60 Cb 0.77 1.49 -0.03 0.00 -1.52 0.00 0.00 31.29 32.00 1a3o h VAL 60 CO 0.06 0.27 0.29 0.11 0.02 0.00 0.00 177.57 178.32 1a3o h LYS 61 N 0.07 1.19 -0.38 1.57 1.57 -0.97 0.80 116.57 120.42 1a3o h LYS 61 Ca 0.05 -0.23 -0.09 0.00 -1.87 0.00 0.00 60.65 58.51 1a3o h LYS 61 Cb 0.41 -0.18 -0.01 0.00 0.08 0.00 0.00 32.23 32.52 1a3o h LYS 61 CO 0.01 0.98 -0.12 0.00 -0.57 0.00 0.00 179.45 179.75 1a3o h ALA 62 N 1.15 0.52 -0.46 3.86 0.00 -0.80 -1.71 119.26 121.82 1a3o h ALA 62 Ca 0.26 -0.32 -0.07 0.00 0.00 0.00 0.00 54.91 54.77 1a3o h ALA 62 Cb 0.25 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 1a3o h ALA 62 CO -0.02 0.41 -0.00 1.25 0.00 0.00 0.00 179.25 180.89 1a3o h HIS 63 N 0.55 0.88 -0.71 0.00 -0.00 -0.66 -1.89 115.15 113.32 1a3o h HIS 63 Ca 0.09 -0.15 0.01 0.00 -0.00 0.00 0.00 60.37 60.32 1a3o h HIS 63 Cb 0.64 -0.23 -0.04 0.00 -0.00 0.00 0.00 27.41 27.78 1a3o h HIS 63 CO 0.05 0.85 0.46 0.78 -0.00 0.00 0.00 177.93 180.08 1a3o h GLY 64 N 0.66 1.01 0.73 5.26 0.00 -0.76 0.17 103.07 110.13 1a3o h GLY 64 Ca 0.13 -0.36 0.06 0.00 0.00 0.00 0.00 47.33 47.15 1a3o h GLY 64 CO 0.02 0.34 0.45 1.70 0.00 0.00 0.00 176.54 179.06 1a3o h LYS 65 N 0.93 0.81 -0.24 4.80 3.64 -1.08 -0.85 116.57 124.59 1a3o h LYS 65 Ca 0.27 -0.05 -0.06 0.00 -1.27 0.00 0.00 60.65 59.54 1a3o h LYS 65 Cb -0.07 -0.18 -0.01 0.00 -0.41 0.00 0.00 32.23 31.56 1a3o h LYS 65 CO -0.07 0.54 -0.09 -0.22 -2.27 0.00 0.00 179.45 177.33 1a3o h LYS 66 N 0.84 0.49 0.02 1.90 3.64 -0.28 -1.48 116.57 121.69 1a3o h LYS 66 Ca 0.33 -0.20 -0.00 0.00 -1.27 0.00 0.00 60.65 59.51 1a3o h LYS 66 Cb 0.16 -0.02 0.00 0.00 -0.41 0.00 0.00 32.23 31.96 1a3o h LYS 66 CO -0.17 0.74 -0.01 0.28 -2.27 0.00 0.00 179.45 178.02 1a3o h VAL 67 N 0.22 1.01 0.00 2.00 2.07 -0.62 -2.19 116.25 118.74 1a3o h VAL 67 Ca 0.06 -0.11 -0.07 0.00 0.82 0.00 0.00 66.70 67.40 1a3o h VAL 67 Cb 0.58 1.08 -0.01 0.00 -1.52 0.00 0.00 31.29 31.42 1a3o h VAL 67 CO 0.03 0.03 -0.32 0.25 0.02 0.00 0.00 177.57 177.58 1a3o h LEU 68 N -0.08 0.00 -0.47 2.57 5.85 -1.20 -1.16 115.31 120.83 1a3o h LEU 68 Ca -0.00 0.00 -0.02 0.00 0.84 0.00 0.00 57.88 58.70 1a3o h LEU 68 Cb 0.07 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.08 1a3o h LEU 68 CO 0.01 0.32 0.23 1.23 -0.34 0.00 0.00 178.44 179.89 1a3o h GLY 69 N 1.94 0.72 1.07 3.75 0.00 -1.05 0.31 103.07 109.81 1a3o h GLY 69 Ca -0.00 -0.35 -0.08 0.00 0.00 0.00 0.00 47.33 46.89 1a3o h GLY 69 CO 0.04 0.34 0.11 0.00 0.00 0.00 0.00 176.54 177.03 1a3o h ALA 70 N 1.08 0.89 -0.76 3.60 0.00 -0.83 0.24 119.26 123.47 1a3o h ALA 70 Ca 0.16 -0.27 -0.01 0.00 0.00 0.00 0.00 54.91 54.79 1a3o h ALA 70 Cb 0.11 -0.25 -0.04 0.00 0.00 0.00 0.00 17.79 17.61 1a3o h ALA 70 CO -0.02 0.65 0.43 0.35 0.00 0.00 0.00 179.25 180.66 1a3o h PHE 71 N 1.03 1.03 -0.46 0.00 3.57 -0.89 -1.64 116.94 119.58 1a3o h PHE 71 Ca 0.20 -0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.67 1a3o h PHE 71 Cb 0.44 -0.33 -0.02 0.00 2.79 0.00 0.00 35.95 38.82 1a3o h PHE 71 CO 0.03 0.71 0.23 1.03 -2.23 0.00 0.00 178.31 178.08 1a3o h SER 72 N 1.05 0.59 -0.41 0.41 0.87 0.05 -1.06 113.55 115.04 1a3o h SER 72 Ca 0.27 -0.12 -0.04 0.00 -1.23 0.00 0.00 61.79 60.67 1a3o h SER 72 Cb 0.01 -0.15 -0.02 0.00 -0.44 0.00 0.00 62.40 61.79 1a3o h SER 72 CO -0.05 0.54 0.12 0.44 -0.53 0.00 0.00 176.83 177.35 1a3o h ASP 73 N 0.60 0.66 -0.11 6.23 3.32 -0.71 -2.24 116.42 124.17 1a3o h ASP 73 Ca 0.16 -0.11 0.03 0.00 0.02 0.00 0.00 57.03 57.13 1a3o h ASP 73 Cb 0.10 -0.17 -0.00 0.00 0.22 0.00 0.00 39.33 39.48 1a3o h ASP 73 CO -0.02 0.66 0.10 1.23 -1.72 0.00 0.00 179.24 179.48 1a3o h GLY 74 N 0.90 0.00 2.00 2.75 0.00 -0.21 -2.38 103.07 106.13 1a3o h GLY 74 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.49 1a3o h GLY 74 CO -0.00 0.00 0.00 1.41 0.00 0.00 0.00 176.54 177.95 1a3o h LEU 75 N 0.00 0.00 0.00 3.11 3.38 -1.12 0.44 115.31 121.12 1a3o h LEU 75 Ca 0.05 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.02 1a3o h LEU 75 Cb 0.24 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.99 1a3o h LEU 75 CO -0.00 0.00 -0.11 0.00 0.09 0.00 0.00 178.44 178.41 1a3o n ALA 76 N -1.95 2.60 -2.50 1.53 0.00 -0.90 -4.11 120.51 115.18 1a3o n ALA 76 Ca -0.00 -0.15 -0.15 0.00 0.00 0.00 0.00 53.44 53.14 1a3o n ALA 76 Cb 0.18 -1.39 0.03 0.00 0.00 0.00 0.00 19.45 18.26 1a3o n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1a3o n HIS 77 N -1.54 2.14 0.31 0.00 8.25 0.14 -4.93 115.22 119.60 1a3o n HIS 77 Ca 0.07 -2.57 0.19 0.00 -0.26 0.00 0.00 57.72 55.15 1a3o n HIS 77 Cb 0.34 -0.26 1.06 0.00 1.12 0.00 0.00 29.99 32.25 1a3o n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1a3o h LEU 78 N 2.59 0.00 0.00 2.41 3.38 -1.71 0.13 115.31 122.12 1a3o h LEU 78 Ca 0.11 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.08 1a3o h LEU 78 Cb 1.23 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.98 1a3o h LEU 78 CO 0.57 0.00 -0.33 0.47 0.09 0.00 0.00 178.44 179.25 1a3o n ASP 79 N -3.45 0.35 -2.64 -0.43 8.00 -1.26 -4.25 116.55 112.87 1a3o n ASP 79 Ca -0.03 0.05 -0.13 0.00 0.71 0.00 0.00 54.79 55.40 1a3o n ASP 79 Cb 0.10 -0.04 0.02 0.00 -0.02 0.00 0.00 41.12 41.19 1a3o n ASP 79 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 1a3o n ASN 80 N -1.56 2.06 -0.12 -2.24 3.02 0.03 -4.93 115.26 111.51 1a3o n ASN 80 Ca 0.06 -2.92 -0.08 0.00 -0.03 0.00 0.00 54.58 51.61 1a3o n ASN 80 Cb 0.35 -0.52 0.07 0.00 -0.61 0.00 0.00 39.78 39.07 1a3o n ASN 80 CO 0.00 0.00 0.00 -0.07 -2.62 0.00 0.00 177.26 174.57 1a3o h LEU 81 N 2.92 0.87 -0.31 3.41 3.38 -1.72 -0.93 115.31 122.93 1a3o h LEU 81 Ca -0.02 -0.30 0.03 0.00 0.09 0.00 0.00 57.88 57.69 1a3o h LEU 81 Cb 1.12 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 41.60 1a3o h LEU 81 CO 0.57 1.03 0.12 0.11 0.09 0.00 0.00 178.44 180.36 1a3o h LYS 82 N 0.76 0.26 -0.54 1.13 1.57 -1.88 -1.00 116.57 116.87 1a3o h LYS 82 Ca 0.11 -0.02 -0.10 0.00 -1.87 0.00 0.00 60.65 58.78 1a3o h LYS 82 Cb 0.69 -0.06 -0.02 0.00 0.08 0.00 0.00 32.23 32.92 1a3o h LYS 82 CO 0.05 0.17 -0.05 0.78 -0.57 0.00 0.00 179.45 179.84 1a3o h GLY 83 N 0.27 1.05 1.30 3.86 0.00 -1.92 -1.91 103.07 105.71 1a3o h GLY 83 Ca 0.14 -0.78 -0.08 0.00 0.00 0.00 0.00 47.33 46.61 1a3o h GLY 83 CO -0.12 0.72 0.01 -0.84 0.00 0.00 0.00 176.54 176.30 1a3o h THR 84 N 0.88 1.25 -0.51 4.70 2.02 -0.86 -3.16 112.91 117.22 1a3o h THR 84 Ca 0.15 -1.02 0.00 0.00 0.77 0.00 0.00 66.41 66.31 1a3o h THR 84 Cb 0.58 0.84 0.00 0.00 -1.74 0.00 0.00 68.15 67.83 1a3o h THR 84 CO 0.03 0.36 0.00 0.49 0.37 0.00 0.00 175.52 176.78 1a3o n PHE 85 N -4.21 0.67 -0.07 3.16 3.72 -0.41 -4.68 117.46 115.64 1a3o n PHE 85 Ca 0.03 -0.33 -0.07 0.00 -0.05 0.00 0.00 57.45 57.02 1a3o n PHE 85 Cb 0.30 0.00 -0.01 0.00 -0.94 0.00 0.00 39.48 38.83 1a3o n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1a3o h ALA 86 N 4.46 0.18 -0.55 4.37 0.00 -1.31 0.30 119.26 126.71 1a3o h ALA 86 Ca 0.00 0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.02 1a3o h ALA 86 Cb 0.98 0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.96 1a3o h ALA 86 CO 0.00 -0.47 0.35 1.15 0.00 0.00 0.00 179.25 180.29 1a3o h THR 87 N -0.00 1.15 -0.02 0.00 2.02 -1.83 -0.93 112.91 113.30 1a3o h THR 87 Ca 0.13 -0.29 -0.10 0.00 0.77 0.00 0.00 66.41 66.92 1a3o h THR 87 Cb 0.20 0.36 -0.01 0.00 -1.74 0.00 0.00 68.15 66.96 1a3o h THR 87 CO -0.29 0.14 -0.47 -0.07 0.37 0.00 0.00 175.52 175.20 1a3o h LEU 88 N 0.74 0.05 -0.25 2.58 3.38 -1.76 -1.90 115.31 118.14 1a3o h LEU 88 Ca 0.20 -0.02 -0.03 0.00 0.09 0.00 0.00 57.88 58.12 1a3o h LEU 88 Cb -0.07 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 40.66 1a3o h LEU 88 CO -0.04 0.51 0.05 -1.28 0.09 0.00 0.00 178.44 177.78 1a3o h SER 89 N 0.04 0.38 -0.70 -0.43 0.87 0.46 -0.86 113.55 113.31 1a3o h SER 89 Ca -0.00 -0.24 -0.02 0.00 -1.23 0.00 0.00 61.79 60.29 1a3o h SER 89 Cb 0.85 -0.10 -0.03 0.00 -0.44 0.00 0.00 62.40 62.68 1a3o h SER 89 CO 0.06 0.52 0.36 -0.33 -0.53 0.00 0.00 176.83 176.92 1a3o h GLU 90 N 0.22 1.02 -0.16 2.24 5.08 -1.08 -0.41 114.58 121.49 1a3o h GLU 90 Ca 0.08 -0.13 -0.01 0.00 -1.00 0.00 0.00 59.36 58.30 1a3o h GLU 90 Cb 0.30 -0.19 -0.01 0.00 0.50 0.00 0.00 28.75 29.35 1a3o h GLU 90 CO 0.00 0.77 0.06 1.25 -1.00 0.00 0.00 179.01 180.09 1a3o h LEU 91 N 1.01 0.22 -1.43 1.33 5.85 -1.05 0.14 115.31 121.39 1a3o h LEU 91 Ca 0.25 -0.18 -0.05 0.00 0.84 0.00 0.00 57.88 58.74 1a3o h LEU 91 Cb 0.08 -0.06 -0.01 0.00 0.37 0.00 0.00 40.66 41.04 1a3o h LEU 91 CO -0.04 0.35 -0.15 0.45 -0.34 0.00 0.00 178.44 178.71 1a3o h HIS 92 N 0.09 0.20 0.00 1.25 3.86 -0.66 -0.71 115.15 119.18 1a3o h HIS 92 Ca 0.05 -0.02 -0.00 0.00 -1.16 0.00 0.00 60.37 59.24 1a3o h HIS 92 Cb 0.20 -0.06 -0.00 0.00 1.06 0.00 0.00 27.41 28.61 1a3o h HIS 92 CO -0.01 0.34 -0.07 0.00 0.86 0.00 0.00 177.93 179.06 1a3o h ASP 94 N -1.00 0.86 0.00 0.00 3.32 -0.74 -3.17 116.42 115.69 1a3o h ASP 94 Ca -0.00 -0.50 -0.35 0.00 0.02 0.00 0.00 57.03 56.20 1a3o h ASP 94 Cb 0.15 -0.24 -0.06 0.00 0.22 0.00 0.00 39.33 39.39 1a3o h ASP 94 CO -0.00 1.19 -2.31 0.29 -1.72 0.00 0.00 179.24 176.69 1a3o n LYS 95 N -4.15 0.59 0.04 3.56 4.76 -0.36 -4.66 118.16 117.94 1a3o n LYS 95 Ca -0.04 0.13 0.12 0.00 -2.87 0.00 0.00 58.31 55.65 1a3o n LYS 95 Cb 0.54 -1.46 0.17 0.00 -1.84 0.00 0.00 35.03 32.44 1a3o n LYS 95 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 1a3o n LEU 96 N -3.16 0.63 -3.99 -0.35 4.77 -0.67 -4.97 117.00 109.27 1a3o n LEU 96 Ca -0.40 0.14 -0.30 0.00 -0.03 0.00 0.00 56.01 55.41 1a3o n LEU 96 Cb 0.94 -0.19 0.01 0.00 -2.33 0.00 0.00 43.42 41.85 1a3o n LEU 96 CO 0.24 0.00 0.01 1.41 -1.33 0.00 0.00 177.39 177.72 1a3o n HIS 97 N -1.95 -2.03 -2.99 -1.77 8.25 -0.68 -4.93 115.22 109.12 1a3o n HIS 97 Ca 0.04 0.85 -0.41 0.00 -0.26 0.00 0.00 57.72 57.94 1a3o n HIS 97 Cb 0.41 -3.71 -0.05 0.00 1.12 0.00 0.00 29.99 27.77 1a3o n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1a3o s VAL 98 N -3.41 4.94 0.05 1.59 1.01 -0.67 -5.01 120.40 118.90 1a3o s VAL 98 Ca 0.54 1.44 -0.30 0.00 0.00 0.00 0.00 61.98 63.66 1a3o s VAL 98 Cb -0.28 -4.06 -0.09 0.00 0.00 0.00 0.00 36.38 31.95 1a3o s VAL 98 CO 0.86 0.06 1.95 -0.62 0.00 0.00 0.00 175.10 177.35 1a3o s ASP 99 N 1.18 6.44 0.64 3.32 -1.08 -1.26 -4.77 116.67 121.14 1a3o s ASP 99 Ca 0.34 2.69 0.42 0.00 -0.52 0.00 0.00 52.55 55.48 1a3o s ASP 99 Cb -0.16 -2.54 2.15 0.00 -1.46 0.00 0.00 42.92 40.91 1a3o s ASP 99 CO 0.11 -1.05 2.27 1.55 0.52 0.00 0.00 175.17 178.58 1a3o h PRO 100 N 10.27 0.00 0.00 4.34 0.13 -1.97 -2.30 132.00 142.48 1a3o h PRO 100 Ca -0.49 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.63 1a3o h PRO 100 Cb 1.23 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.36 1a3o h PRO 100 CO 0.94 0.00 -0.05 1.49 -0.23 0.00 0.00 178.00 180.16 1a3o h GLU 101 N 0.00 0.00 0.00 0.86 4.57 -1.98 -1.34 114.58 116.68 1a3o h GLU 101 Ca -0.00 0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.17 1a3o h GLU 101 Cb 0.14 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 28.73 1a3o h GLU 101 CO 0.00 0.05 -0.05 -0.91 -1.18 0.00 0.00 179.01 176.91 1a3o h ASN 102 N 0.00 0.00 -0.42 1.04 2.35 -1.79 -1.07 115.58 115.69 1a3o h ASN 102 Ca -0.00 0.00 -0.13 0.00 -0.55 0.00 0.00 56.30 55.62 1a3o h ASN 102 Cb 0.13 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.49 1a3o h ASN 102 CO 0.01 0.05 -0.24 -0.26 -1.65 0.00 0.00 177.43 175.34 1a3o h PHE 103 N 0.00 1.07 -0.31 1.19 0.04 -1.45 0.01 116.94 117.50 1a3o h PHE 103 Ca -0.00 -0.26 -0.06 0.00 2.80 0.00 0.00 57.97 60.45 1a3o h PHE 103 Cb 0.13 -0.25 -0.01 0.00 2.20 0.00 0.00 35.95 38.03 1a3o h PHE 103 CO 0.00 1.07 -0.04 0.00 -0.60 0.00 0.00 178.31 178.74 1a3o h ARG 104 N 0.80 0.57 -0.51 1.51 -0.00 -1.32 -1.79 114.38 113.64 1a3o h ARG 104 Ca 0.10 -0.20 -0.00 0.00 -0.50 0.00 0.00 59.98 59.38 1a3o h ARG 104 Cb 0.80 -0.04 -0.02 0.00 0.00 0.00 0.00 29.97 30.71 1a3o h ARG 104 CO 0.07 0.74 0.31 -0.07 0.00 0.00 0.00 179.97 181.01 1a3o h LEU 105 N 0.35 0.61 -1.04 3.04 3.38 -1.21 -1.29 115.31 119.16 1a3o h LEU 105 Ca 0.08 -0.06 -0.05 0.00 0.09 0.00 0.00 57.88 57.95 1a3o h LEU 105 Cb 0.51 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 41.08 1a3o h LEU 105 CO 0.02 0.49 0.16 0.25 0.09 0.00 0.00 178.44 179.45 1a3o h LEU 106 N 0.68 0.79 -0.32 1.67 5.85 -0.95 -1.12 115.31 121.91 1a3o h LEU 106 Ca 0.18 -0.13 0.03 0.00 0.84 0.00 0.00 57.88 58.80 1a3o h LEU 106 Cb -0.01 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 40.78 1a3o h LEU 106 CO -0.03 0.75 0.13 1.23 -0.34 0.00 0.00 178.44 180.18 1a3o h GLY 107 N 0.97 0.42 1.11 3.75 0.00 -0.83 0.29 103.07 108.78 1a3o h GLY 107 Ca 0.18 -0.08 -0.08 0.00 0.00 0.00 0.00 47.33 47.35 1a3o h GLY 107 CO -0.01 0.05 0.08 3.43 0.00 0.00 0.00 176.54 180.10 1a3o h ASN 108 N 0.28 1.04 -0.63 0.19 2.35 -0.93 0.03 115.58 117.91 1a3o h ASN 108 Ca 0.14 -0.26 -0.07 0.00 -0.55 0.00 0.00 56.30 55.57 1a3o h ASN 108 Cb 0.09 -0.28 -0.03 0.00 0.05 0.00 0.00 38.32 38.16 1a3o h ASN 108 CO -0.13 1.04 0.14 0.58 -1.65 0.00 0.00 177.43 177.42 1a3o h VAL 109 N 1.01 1.26 -0.65 2.81 2.07 -0.85 -1.58 116.25 120.32 1a3o h VAL 109 Ca 0.20 -0.95 -0.01 0.00 0.82 0.00 0.00 66.70 66.76 1a3o h VAL 109 Cb 0.46 0.66 -0.03 0.00 -1.52 0.00 0.00 31.29 30.86 1a3o h VAL 109 CO 0.02 0.36 0.38 0.25 0.02 0.00 0.00 177.57 178.59 1a3o h LEU 110 N 0.94 0.80 -0.85 2.57 5.85 -0.15 0.16 115.31 124.62 1a3o h LEU 110 Ca 0.20 -0.08 0.03 0.00 0.84 0.00 0.00 57.88 58.87 1a3o h LEU 110 Cb 0.38 -0.20 -0.05 0.00 0.37 0.00 0.00 40.66 41.16 1a3o h LEU 110 CO 0.00 0.64 0.55 0.58 -0.34 0.00 0.00 178.44 179.87 1a3o h VAL 111 N 0.89 1.14 -0.70 1.05 2.07 -0.56 -0.92 116.25 119.21 1a3o h VAL 111 Ca 0.23 -0.37 -0.05 0.00 0.82 0.00 0.00 66.70 67.34 1a3o h VAL 111 Cb 0.00 -0.02 -0.03 0.00 -1.52 0.00 0.00 31.29 29.72 1a3o h VAL 111 CO -0.04 0.19 0.26 0.00 0.02 0.00 0.00 177.57 178.00 1a3o h VAL 113 N 1.02 1.25 -0.24 0.00 2.07 0.11 -0.41 116.25 120.05 1a3o h VAL 113 Ca 0.23 -0.92 -0.01 0.00 0.82 0.00 0.00 66.70 66.83 1a3o h VAL 113 Cb 0.23 0.77 -0.01 0.00 -1.52 0.00 0.00 31.29 30.76 1a3o h VAL 113 CO -0.02 0.34 0.11 -0.07 0.02 0.00 0.00 177.57 177.95 1a3o h LEU 114 N 0.81 0.33 -0.64 2.57 3.38 -1.04 0.30 115.31 121.02 1a3o h LEU 114 Ca 0.17 -0.15 0.00 0.00 0.09 0.00 0.00 57.88 58.00 1a3o h LEU 114 Cb 0.37 -0.09 -0.03 0.00 0.09 0.00 0.00 40.66 41.00 1a3o h LEU 114 CO 0.01 0.38 0.41 0.00 0.09 0.00 0.00 178.44 179.33 1a3o h ALA 115 N 0.96 0.81 -0.29 1.53 0.00 -0.67 0.01 119.26 121.60 1a3o h ALA 115 Ca 0.08 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 1a3o h ALA 115 Cb 0.15 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 1a3o h ALA 115 CO -0.01 0.26 0.14 1.25 0.00 0.00 0.00 179.25 180.89 1a3o h HIS 116 N 0.87 0.42 -0.24 0.00 -0.00 -0.68 0.37 115.15 115.88 1a3o h HIS 116 Ca 0.23 -0.02 -0.08 0.00 -0.00 0.00 0.00 60.37 60.50 1a3o h HIS 116 Cb -0.07 -0.13 -0.00 0.00 -0.00 0.00 0.00 27.41 27.21 1a3o h HIS 116 CO -0.02 0.38 -0.18 1.25 -0.00 0.00 0.00 177.93 179.36 1a3o h HIS 117 N 0.33 0.64 0.00 5.26 6.17 -0.34 -3.34 115.15 123.88 1a3o h HIS 117 Ca 0.10 -0.18 0.00 0.00 0.71 0.00 0.00 60.37 61.00 1a3o h HIS 117 Cb 0.12 -0.14 0.00 0.00 2.52 0.00 0.00 27.41 29.91 1a3o h HIS 117 CO -0.02 0.85 -0.95 0.74 0.71 0.00 0.00 177.93 179.26 1a3o h PHE 118 N 0.25 0.00 0.00 5.26 0.04 -1.02 -3.50 116.94 117.97 1a3o h PHE 118 Ca 0.04 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.81 1a3o h PHE 118 Cb 0.71 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.86 1a3o h PHE 118 CO 0.07 0.00 0.00 0.41 -0.60 0.00 0.00 178.31 178.19 1a3o n GLY 119 N 1.21 2.90 0.31 -1.45 0.00 0.12 -3.36 105.19 104.91 1a3o n GLY 119 Ca 0.01 -0.26 0.12 0.00 0.00 0.00 0.00 46.02 45.88 1a3o n GLY 119 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1a3o h LYS 120 N 0.00 0.07 0.00 1.61 3.64 -1.96 -1.46 116.57 118.47 1a3o h LYS 120 Ca 0.00 -0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1a3o h LYS 120 Cb 0.00 -0.02 0.00 0.00 -0.41 0.00 0.00 32.23 31.80 1a3o h LYS 120 CO 0.00 0.05 0.00 0.93 -2.27 0.00 0.00 179.45 178.16 1a3o h GLU 121 N 0.07 0.00 -3.97 1.90 5.08 -1.96 -3.25 114.58 112.47 1a3o h GLU 121 Ca 0.11 0.00 -0.73 0.00 -1.00 0.00 0.00 59.36 57.74 1a3o h GLU 121 Cb 0.34 0.00 -0.11 0.00 0.50 0.00 0.00 28.75 29.48 1a3o h GLU 121 CO -0.01 0.00 2.38 0.34 -1.00 0.00 0.00 179.01 180.72 1a3o n PHE 122 N -2.91 3.46 -1.13 4.33 7.35 -0.55 -4.90 117.46 123.11 1a3o n PHE 122 Ca -0.01 -2.91 -0.29 0.00 -0.76 0.00 0.00 57.45 53.48 1a3o n PHE 122 Cb 0.19 -2.24 0.17 0.00 0.35 0.00 0.00 39.48 37.95 1a3o n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1a3o s THR 123 N 1.77 2.23 0.17 -2.13 -4.23 -1.23 -4.66 115.64 107.57 1a3o s THR 123 Ca 0.44 0.07 -0.15 0.00 -1.18 0.00 0.00 61.69 60.87 1a3o s THR 123 Cb 0.10 -2.53 0.08 0.00 1.34 0.00 0.00 72.50 71.49 1a3o s THR 123 CO -0.02 -0.10 1.70 -0.65 -0.54 0.00 0.00 174.62 175.01 1a3o h PRO 124 N -1.85 0.12 -0.86 3.99 0.11 -1.93 0.85 132.00 132.43 1a3o h PRO 124 Ca -0.53 -0.01 -0.02 0.00 0.11 0.00 0.00 66.00 65.54 1a3o h PRO 124 Cb 1.32 -0.03 -0.04 0.00 0.11 0.00 0.00 31.00 32.36 1a3o h PRO 124 CO 0.56 0.08 0.44 -1.35 -0.21 0.00 0.00 178.00 177.52 1a3o h PRO 125 N 0.13 1.22 -0.45 1.05 0.11 -1.99 -0.55 132.00 131.52 1a3o h PRO 125 Ca 0.21 -0.16 -0.03 0.00 0.11 0.00 0.00 66.00 66.13 1a3o h PRO 125 Cb 0.29 -0.23 -0.02 0.00 0.11 0.00 0.00 31.00 31.15 1a3o h PRO 125 CO -0.33 0.92 0.18 0.28 -0.21 0.00 0.00 178.00 178.84 1a3o h VAL 126 N 1.21 1.20 -0.25 3.15 2.07 -1.61 -2.36 116.25 119.67 1a3o h VAL 126 Ca 0.30 -0.62 0.04 0.00 0.82 0.00 0.00 66.70 67.23 1a3o h VAL 126 Cb 0.08 0.78 -0.03 0.00 -1.52 0.00 0.00 31.29 30.59 1a3o h VAL 126 CO -0.04 0.23 0.04 -0.61 0.02 0.00 0.00 177.57 177.21 1a3o h GLN 127 N 0.58 0.13 -0.98 1.57 4.15 -0.55 -0.93 115.11 119.08 1a3o h GLN 127 Ca 0.15 -0.01 0.08 0.00 0.77 0.00 0.00 58.65 59.64 1a3o h GLN 127 Cb 0.19 -0.03 -0.07 0.00 0.21 0.00 0.00 27.48 27.78 1a3o h GLN 127 CO -0.01 0.09 0.63 0.00 -1.93 0.00 0.00 178.83 177.60 1a3o h ALA 128 N 1.19 1.46 -0.42 3.38 0.00 -0.82 0.38 119.26 124.43 1a3o h ALA 128 Ca 0.12 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 54.97 1a3o h ALA 128 Cb 0.12 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.62 1a3o h ALA 128 CO -0.16 0.37 0.10 0.00 0.00 0.00 0.00 179.25 179.57 1a3o h ALA 129 N 1.49 0.56 -0.24 0.00 0.00 -0.89 -2.53 119.26 117.64 1a3o h ALA 129 Ca 0.43 -0.20 -0.07 0.00 0.00 0.00 0.00 54.91 55.08 1a3o h ALA 129 Cb 0.24 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 1a3o h ALA 129 CO -0.18 0.24 -0.16 1.88 0.00 0.00 0.00 179.25 181.03 1a3o h TYR 130 N 0.55 0.44 -0.73 0.00 -1.99 0.07 -2.27 116.97 113.04 1a3o h TYR 130 Ca 0.13 -0.07 -0.03 0.00 2.00 0.00 0.00 58.73 60.76 1a3o h TYR 130 Cb 0.32 -0.12 -0.03 0.00 2.00 0.00 0.00 36.73 38.90 1a3o h TYR 130 CO 0.02 0.56 0.32 1.96 -0.00 0.00 0.00 178.16 181.02 1a3o h GLN 131 N 0.38 1.06 -0.61 4.88 1.08 0.11 -0.03 115.11 121.97 1a3o h GLN 131 Ca 0.07 -0.16 -0.06 0.00 -1.45 0.00 0.00 58.65 57.04 1a3o h GLN 131 Cb 0.51 -0.19 -0.02 0.00 -0.05 0.00 0.00 27.48 27.72 1a3o h GLN 131 CO 0.03 0.84 0.14 0.87 -0.95 0.00 0.00 178.83 179.76 1a3o h LYS 132 N 1.05 0.99 -0.07 1.46 1.57 -1.10 -1.26 116.57 119.20 1a3o h LYS 132 Ca 0.25 -0.24 -0.01 0.00 -1.87 0.00 0.00 60.65 58.78 1a3o h LYS 132 Cb 0.15 -0.13 -0.00 0.00 0.08 0.00 0.00 32.23 32.33 1a3o h LYS 132 CO -0.03 0.91 0.02 0.28 -0.57 0.00 0.00 179.45 180.07 1a3o h VAL 133 N 0.90 1.17 0.00 0.50 2.07 -0.99 -0.14 116.25 119.76 1a3o h VAL 133 Ca 0.19 -0.50 -0.07 0.00 0.82 0.00 0.00 66.70 67.14 1a3o h VAL 133 Cb 0.37 1.36 -0.01 0.00 -1.52 0.00 0.00 31.29 31.49 1a3o h VAL 133 CO 0.00 0.14 -0.35 -0.37 0.02 0.00 0.00 177.57 177.02 1a3o h VAL 134 N -0.06 1.15 -0.31 2.57 -1.51 -0.97 0.56 116.25 117.68 1a3o h VAL 134 Ca 0.02 -1.24 -0.07 0.00 -1.23 0.00 0.00 66.70 64.18 1a3o h VAL 134 Cb 0.20 1.69 -0.01 0.00 -2.13 0.00 0.00 31.29 31.04 1a3o h VAL 134 CO -0.00 0.34 -0.09 0.00 -1.23 0.00 0.00 177.57 176.59 1a3o h ALA 135 N 1.65 0.42 -0.59 5.19 0.00 -1.07 -1.12 119.26 123.74 1a3o h ALA 135 Ca -0.00 -0.30 -0.02 0.00 0.00 0.00 0.00 54.91 54.59 1a3o h ALA 135 Cb 0.66 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.31 1a3o h ALA 135 CO 0.05 0.27 0.29 0.78 0.00 0.00 0.00 179.25 180.63 1a3o h GLY 136 N 0.37 0.91 0.96 0.00 0.00 -0.28 0.39 103.07 105.41 1a3o h GLY 136 Ca 0.08 -0.45 -0.05 0.00 0.00 0.00 0.00 47.33 46.91 1a3o h GLY 136 CO 0.03 0.42 0.10 -2.08 0.00 0.00 0.00 176.54 175.02 1a3o h VAL 137 N 0.80 1.24 -0.60 4.60 2.07 -0.85 -0.19 116.25 123.33 1a3o h VAL 137 Ca 0.20 -0.84 -0.05 0.00 0.82 0.00 0.00 66.70 66.83 1a3o h VAL 137 Cb 0.11 0.92 -0.02 0.00 -1.52 0.00 0.00 31.29 30.77 1a3o h VAL 137 CO -0.03 0.30 0.17 0.00 0.02 0.00 0.00 177.57 178.03 1a3o h ALA 138 N 0.97 0.79 -0.82 1.67 0.00 -1.00 0.20 119.26 121.06 1a3o h ALA 138 Ca 0.14 -0.21 -0.02 0.00 0.00 0.00 0.00 54.91 54.81 1a3o h ALA 138 Cb 0.34 -0.23 -0.04 0.00 0.00 0.00 0.00 17.79 17.86 1a3o h ALA 138 CO 0.00 0.47 0.42 -0.97 0.00 0.00 0.00 179.25 179.18 1a3o h ASN 139 N 0.86 1.05 -0.59 0.00 -0.73 -0.74 -1.17 115.58 114.25 1a3o h ASN 139 Ca 0.19 -0.12 -0.07 0.00 1.87 0.00 0.00 56.30 58.18 1a3o h ASN 139 Cb 0.32 -0.27 -0.02 0.00 0.27 0.00 0.00 38.32 38.61 1a3o h ASN 139 CO -0.00 0.87 0.11 0.00 -0.37 0.00 0.00 177.43 178.04 1a3o h ALA 140 N 1.22 0.78 0.00 1.57 0.00 -0.60 -1.05 119.26 121.18 1a3o h ALA 140 Ca 0.29 -0.24 -0.06 0.00 0.00 0.00 0.00 54.91 54.89 1a3o h ALA 140 Cb 0.07 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 1a3o h ALA 140 CO -0.04 0.52 -0.28 -0.07 0.00 0.00 0.00 179.25 179.37 1a3o h LEU 141 N 0.87 0.00 -0.37 0.00 3.38 -0.31 -2.85 115.31 116.03 1a3o h LEU 141 Ca 0.18 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.15 1a3o h LEU 141 Cb 0.39 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.14 1a3o h LEU 141 CO 0.01 0.28 -0.39 0.00 0.09 0.00 0.00 178.44 178.43 1a3o n ALA 142 N -2.30 3.36 -0.04 1.53 0.00 -0.47 -4.34 120.51 118.25 1a3o n ALA 142 Ca -0.01 -0.42 0.00 0.00 0.00 0.00 0.00 53.44 53.01 1a3o n ALA 142 Cb 0.42 -1.07 0.29 0.00 0.00 0.00 0.00 19.45 19.09 1a3o n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1a3o h HIS 143 N 0.91 0.64 -0.32 0.00 6.17 -0.95 -2.31 115.15 119.29 1a3o h HIS 143 Ca 0.00 -0.04 0.00 0.00 0.71 0.00 0.00 60.37 61.04 1a3o h HIS 143 Cb 0.53 -0.19 0.00 0.00 2.52 0.00 0.00 27.41 30.27 1a3o h HIS 143 CO 0.00 0.54 0.00 1.63 0.71 0.00 0.00 177.93 180.81 1a3o n LYS 144 N -4.32 1.83 -2.19 5.26 4.76 -1.26 -4.92 118.16 117.31 1a3o n LYS 144 Ca 0.03 -1.27 -0.35 0.00 -2.87 0.00 0.00 58.31 53.84 1a3o n LYS 144 Cb 0.19 -1.31 0.01 0.00 -1.84 0.00 0.00 35.03 32.08 1a3o n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1a3o s TYR 145 N -1.57 2.64 0.00 2.13 1.51 -0.87 -4.71 117.35 116.48 1a3o s TYR 145 Ca 0.26 1.54 0.00 0.00 -1.01 0.00 0.00 57.07 57.87 1a3o s TYR 145 Cb 0.14 -3.30 0.00 0.00 -0.11 0.00 0.00 41.96 38.69 1a3o s TYR 145 CO 0.19 -1.65 0.00 -2.39 -1.11 0.00 0.00 175.55 170.59