#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a3o s LEU 2 N 0.00 4.11 0.91 7.52 1.43 -1.26 -5.05 118.68 126.34 1a3o s LEU 2 Ca 0.00 0.94 -0.13 0.00 -1.03 0.00 0.00 54.13 53.91 1a3o s LEU 2 Cb 0.00 -3.05 0.14 0.00 0.03 0.00 0.00 46.19 43.31 1a3o s LEU 2 CO 0.00 -0.40 1.16 -0.94 0.23 0.00 0.00 176.35 176.40 1a3o s SER 3 N 1.29 3.55 0.24 2.29 1.04 -1.26 -4.79 113.70 116.07 1a3o s SER 3 Ca 0.32 0.84 -0.07 0.00 0.48 0.00 0.00 55.95 57.53 1a3o s SER 3 Cb -0.16 -1.34 0.25 0.00 0.10 0.00 0.00 66.02 64.88 1a3o s SER 3 CO 0.09 -2.51 1.91 -0.65 0.98 0.00 0.00 173.24 173.06 1a3o h PRO 4 N -1.48 1.22 -0.41 4.02 0.11 -1.98 0.13 132.00 133.62 1a3o h PRO 4 Ca -0.49 -0.07 -0.11 0.00 0.11 0.00 0.00 66.00 65.44 1a3o h PRO 4 Cb 1.32 -0.28 -0.02 0.00 0.11 0.00 0.00 31.00 32.14 1a3o h PRO 4 CO 0.59 0.81 -0.19 0.00 -0.21 0.00 0.00 178.00 179.00 1a3o h ALA 5 N 1.36 0.89 -0.64 -0.75 0.00 -1.99 -0.28 119.26 117.85 1a3o h ALA 5 Ca 0.35 -0.36 -0.03 0.00 0.00 0.00 0.00 54.91 54.88 1a3o h ALA 5 Cb -0.12 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.49 1a3o h ALA 5 CO -0.09 0.63 0.30 -0.44 0.00 0.00 0.00 179.25 179.65 1a3o h ASP 6 N 0.70 0.84 -0.32 0.00 3.32 -1.55 -0.13 116.42 119.29 1a3o h ASP 6 Ca 0.10 -0.14 -0.07 0.00 0.02 0.00 0.00 57.03 56.95 1a3o h ASP 6 Cb 0.70 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 40.01 1a3o h ASP 6 CO 0.05 0.74 -0.03 0.11 -1.72 0.00 0.00 179.24 178.40 1a3o h LYS 7 N 0.88 0.69 -0.27 3.56 1.57 -0.34 0.20 116.57 122.86 1a3o h LYS 7 Ca 0.22 -0.18 -0.02 0.00 -1.87 0.00 0.00 60.65 58.79 1a3o h LYS 7 Cb 0.13 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 32.35 1a3o h LYS 7 CO -0.03 0.73 0.09 1.15 -0.57 0.00 0.00 179.45 180.82 1a3o h THR 8 N 0.65 1.20 -0.50 -0.16 2.02 -0.53 -1.21 112.91 114.38 1a3o h THR 8 Ca 0.13 -0.62 -0.02 0.00 0.77 0.00 0.00 66.41 66.66 1a3o h THR 8 Cb 0.44 1.09 -0.02 0.00 -1.74 0.00 0.00 68.15 67.92 1a3o h THR 8 CO 0.02 0.21 0.22 0.78 0.37 0.00 0.00 175.52 177.12 1a3o h ASN 9 N 0.28 0.66 -0.40 4.18 2.35 -0.64 -0.62 115.58 121.39 1a3o h ASN 9 Ca 0.09 -0.14 -0.01 0.00 -0.55 0.00 0.00 56.30 55.68 1a3o h ASN 9 Cb 0.23 -0.17 -0.02 0.00 0.05 0.00 0.00 38.32 38.41 1a3o h ASN 9 CO -0.00 0.62 0.20 0.58 -1.65 0.00 0.00 177.43 177.18 1a3o h VAL 10 N 0.66 1.16 -0.70 2.81 2.07 -0.44 -1.46 116.25 120.36 1a3o h VAL 10 Ca 0.17 -0.44 -0.05 0.00 0.82 0.00 0.00 66.70 67.20 1a3o h VAL 10 Cb 0.15 0.73 -0.03 0.00 -1.52 0.00 0.00 31.29 30.61 1a3o h VAL 10 CO -0.02 0.17 0.24 0.11 0.02 0.00 0.00 177.57 178.09 1a3o h LYS 11 N 0.51 1.07 -0.20 1.57 1.57 -1.08 0.94 116.57 120.94 1a3o h LYS 11 Ca 0.14 -0.22 -0.01 0.00 -1.87 0.00 0.00 60.65 58.69 1a3o h LYS 11 Cb 0.09 -0.16 -0.01 0.00 0.08 0.00 0.00 32.23 32.23 1a3o h LYS 11 CO -0.02 0.91 0.08 0.00 -0.57 0.00 0.00 179.45 179.85 1a3o h ALA 12 N 1.11 0.26 -0.13 3.86 0.00 -0.99 0.14 119.26 123.51 1a3o h ALA 12 Ca 0.23 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 1a3o h ALA 12 Cb 0.27 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 1a3o h ALA 12 CO -0.01 -0.14 0.04 0.00 0.00 0.00 0.00 179.25 179.14 1a3o h ALA 13 N 0.91 0.18 -0.34 0.00 0.00 -1.03 -1.27 119.26 117.70 1a3o h ALA 13 Ca 0.07 -0.13 -0.06 0.00 0.00 0.00 0.00 54.91 54.79 1a3o h ALA 13 Cb 0.19 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 1a3o h ALA 13 CO -0.00 -0.20 -0.03 2.35 0.00 0.00 0.00 179.25 181.36 1a3o h TRP 14 N 0.03 0.57 -0.75 0.00 2.91 -0.81 -1.75 115.95 116.15 1a3o h TRP 14 Ca 0.04 -0.07 -0.02 0.00 1.13 0.00 0.00 58.89 59.97 1a3o h TRP 14 Cb 0.23 -0.16 -0.04 0.00 -0.51 0.00 0.00 29.16 28.68 1a3o h TRP 14 CO 0.00 0.58 0.37 0.78 -1.03 0.00 0.00 178.44 179.14 1a3o h GLY 15 N 0.87 1.14 1.55 2.65 0.00 -0.52 -1.21 103.07 107.55 1a3o h GLY 15 Ca 0.11 -0.54 -0.14 0.00 0.00 0.00 0.00 47.33 46.76 1a3o h GLY 15 CO 0.02 0.52 -0.47 1.70 0.00 0.00 0.00 176.54 178.30 1a3o h LYS 16 N 1.06 0.49 -0.17 4.80 3.11 -0.41 -2.78 116.57 122.67 1a3o h LYS 16 Ca 0.26 -0.27 0.04 0.00 -2.81 0.00 0.00 60.65 57.87 1a3o h LYS 16 Cb 0.09 0.02 -0.04 0.00 -1.00 0.00 0.00 32.23 31.30 1a3o h LYS 16 CO -0.04 0.86 -0.06 0.28 -2.81 0.00 0.00 179.45 177.68 1a3o h VAL 17 N 0.39 0.78 0.00 2.00 2.07 -0.80 -3.45 116.25 117.25 1a3o h VAL 17 Ca 0.02 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.54 1a3o h VAL 17 Cb 0.98 0.78 0.00 0.00 -1.52 0.00 0.00 31.29 31.53 1a3o h VAL 17 CO 0.09 0.00 0.00 0.61 0.02 0.00 0.00 177.57 178.29 1a3o n GLY 18 N -1.21 3.77 0.00 2.17 0.00 -0.51 -1.66 105.19 107.75 1a3o n GLY 18 Ca -0.03 0.08 0.10 0.00 0.00 0.00 0.00 46.02 46.17 1a3o n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a3o n ALA 19 N 11.90 1.91 1.57 4.61 0.00 -1.26 -2.49 120.51 136.74 1a3o n ALA 19 Ca 0.00 -0.07 0.13 0.00 0.00 0.00 0.00 53.44 53.50 1a3o n ALA 19 Cb 0.00 -1.32 0.57 0.00 0.00 0.00 0.00 19.45 18.70 1a3o n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1a3o n HIS 20 N -1.49 0.05 -0.15 0.00 8.25 -0.67 -4.38 115.22 116.83 1a3o n HIS 20 Ca 0.05 -0.02 -0.03 0.00 -0.26 0.00 0.00 57.72 57.46 1a3o n HIS 20 Cb 0.23 0.00 0.04 0.00 1.12 0.00 0.00 29.99 31.38 1a3o n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1a3o h ALA 21 N 4.17 0.39 -0.69 -1.41 0.00 -1.62 0.01 119.26 120.11 1a3o h ALA 21 Ca 0.00 0.16 0.04 0.00 0.00 0.00 0.00 54.91 55.11 1a3o h ALA 21 Cb 0.37 0.28 -0.05 0.00 0.00 0.00 0.00 17.79 18.40 1a3o h ALA 21 CO 0.00 -0.41 0.42 0.78 0.00 0.00 0.00 179.25 180.04 1a3o h GLY 22 N 0.07 1.01 1.01 0.00 0.00 -1.84 0.14 103.07 103.46 1a3o h GLY 22 Ca 0.23 -0.31 0.01 0.00 0.00 0.00 0.00 47.33 47.26 1a3o h GLY 22 CO -0.43 0.24 0.49 -2.09 0.00 0.00 0.00 176.54 174.75 1a3o h GLU 23 N 0.80 0.99 -0.20 4.80 4.81 -1.66 -1.75 114.58 122.36 1a3o h GLU 23 Ca 0.29 -0.06 -0.12 0.00 -0.13 0.00 0.00 59.36 59.34 1a3o h GLU 23 Cb 0.08 -0.22 -0.01 0.00 0.63 0.00 0.00 28.75 29.23 1a3o h GLU 23 CO -0.14 0.66 -0.39 1.88 -0.73 0.00 0.00 179.01 180.30 1a3o h TYR 24 N 1.01 0.53 -0.27 0.92 0.05 -0.43 -1.03 116.97 117.75 1a3o h TYR 24 Ca 0.27 -0.15 -0.01 0.00 0.05 0.00 0.00 58.73 58.90 1a3o h TYR 24 Cb -0.10 -0.12 -0.01 0.00 1.01 0.00 0.00 36.73 37.51 1a3o h TYR 24 CO -0.02 0.78 0.14 0.78 -1.05 0.00 0.00 178.16 178.80 1a3o h GLY 25 N 1.11 0.41 1.35 3.88 0.00 -0.41 -0.34 103.07 109.07 1a3o h GLY 25 Ca 0.04 -0.19 -0.10 0.00 0.00 0.00 0.00 47.33 47.08 1a3o h GLY 25 CO 0.07 0.18 -0.13 0.00 0.00 0.00 0.00 176.54 176.66 1a3o h ALA 26 N 1.02 0.98 -0.53 3.60 0.00 -1.01 -2.11 119.26 121.21 1a3o h ALA 26 Ca 0.09 -0.32 -0.03 0.00 0.00 0.00 0.00 54.91 54.65 1a3o h ALA 26 Cb 0.08 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 1a3o h ALA 26 CO -0.01 0.60 0.22 1.49 0.00 0.00 0.00 179.25 181.55 1a3o h GLU 27 N 0.69 0.78 -0.70 0.00 4.81 -0.99 -1.17 114.58 118.00 1a3o h GLU 27 Ca 0.11 -0.14 -0.04 0.00 -0.13 0.00 0.00 59.36 59.17 1a3o h GLU 27 Cb 0.61 -0.13 -0.03 0.00 0.63 0.00 0.00 28.75 29.83 1a3o h GLU 27 CO 0.04 0.68 0.28 0.00 -0.73 0.00 0.00 179.01 179.28 1a3o h ALA 28 N 1.06 0.90 -0.58 2.92 0.00 -0.84 0.16 119.26 122.88 1a3o h ALA 28 Ca 0.18 -0.18 -0.04 0.00 0.00 0.00 0.00 54.91 54.86 1a3o h ALA 28 Cb 0.18 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 1a3o h ALA 28 CO -0.02 0.52 0.19 -0.07 0.00 0.00 0.00 179.25 179.87 1a3o h LEU 29 N 0.99 0.83 -0.83 0.00 3.38 -1.13 0.23 115.31 118.78 1a3o h LEU 29 Ca 0.23 -0.20 0.01 0.00 0.09 0.00 0.00 57.88 58.02 1a3o h LEU 29 Cb 0.20 -0.22 -0.04 0.00 0.09 0.00 0.00 40.66 40.69 1a3o h LEU 29 CO -0.02 0.81 0.55 -0.08 0.09 0.00 0.00 178.44 179.79 1a3o h GLU 30 N 0.81 1.08 -0.55 1.13 4.81 -0.68 0.22 114.58 121.39 1a3o h GLU 30 Ca 0.19 -0.06 0.00 0.00 -0.13 0.00 0.00 59.36 59.35 1a3o h GLU 30 Cb 0.27 -0.24 -0.03 0.00 0.63 0.00 0.00 28.75 29.38 1a3o h GLU 30 CO -0.01 0.71 0.36 0.00 -0.73 0.00 0.00 179.01 179.34 1a3o h ARG 31 N 1.11 0.74 -0.00 1.92 3.08 -0.36 -1.81 114.38 119.06 1a3o h ARG 31 Ca 0.31 -0.05 -0.00 0.00 0.07 0.00 0.00 59.98 60.31 1a3o h ARG 31 Cb -0.10 -0.16 -0.00 0.00 0.08 0.00 0.00 29.97 29.79 1a3o h ARG 31 CO -0.08 0.51 0.00 1.98 -1.07 0.00 0.00 179.97 181.31 1a3o h MET 32 N 0.75 0.00 -0.85 0.04 4.05 -0.24 -0.14 114.93 118.55 1a3o h MET 32 Ca 0.20 -0.00 0.03 0.00 -0.28 0.00 0.00 59.70 59.65 1a3o h MET 32 Cb -0.06 -0.00 -0.05 0.00 -0.80 0.00 0.00 31.60 30.69 1a3o h MET 32 CO -0.04 0.12 0.55 0.74 0.23 0.00 0.00 176.91 178.51 1a3o h PHE 33 N -0.11 1.03 0.09 1.39 0.04 -0.78 0.36 116.94 118.96 1a3o h PHE 33 Ca 0.00 0.03 -0.28 0.00 2.80 0.00 0.00 57.97 60.52 1a3o h PHE 33 Cb 0.12 -0.34 0.02 0.00 2.20 0.00 0.00 35.95 37.95 1a3o h PHE 33 CO -0.04 0.60 -1.18 -0.07 -0.60 0.00 0.00 178.31 177.02 1a3o h LEU 34 N 1.08 0.78 -0.05 1.54 3.38 -1.22 -3.26 115.31 117.55 1a3o h LEU 34 Ca 0.34 -0.70 -0.25 0.00 0.09 0.00 0.00 57.88 57.35 1a3o h LEU 34 Cb -0.01 -0.24 0.01 0.00 0.09 0.00 0.00 40.66 40.51 1a3o h LEU 34 CO -0.11 1.51 -1.07 0.28 0.09 0.00 0.00 178.44 179.15 1a3o h SER 35 N 0.26 0.58 -3.10 -0.43 0.02 -0.74 -3.39 113.55 106.75 1a3o h SER 35 Ca -0.16 -0.51 -0.61 0.00 -0.84 0.00 0.00 61.79 59.67 1a3o h SER 35 Cb 1.85 -0.18 -0.40 0.00 0.14 0.00 0.00 62.40 63.81 1a3o h SER 35 CO 0.22 1.33 -0.74 -0.36 -1.14 0.00 0.00 176.83 176.14 1a3o s PHE 36 N -3.08 2.30 0.59 3.45 0.08 0.12 -5.00 117.98 116.44 1a3o s PHE 36 Ca -0.06 -2.72 0.29 0.00 0.12 0.00 0.00 56.93 54.56 1a3o s PHE 36 Cb 0.08 -1.93 1.69 0.00 -0.57 0.00 0.00 43.02 42.29 1a3o s PHE 36 CO 0.88 -0.72 2.12 -1.35 -0.10 0.00 0.00 175.22 176.05 1a3o h PRO 37 N 6.01 0.00 0.00 0.24 0.11 -1.75 -1.21 132.00 135.40 1a3o h PRO 37 Ca 0.11 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.21 1a3o h PRO 37 Cb 0.87 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.97 1a3o h PRO 37 CO 0.54 0.00 -0.04 1.79 -0.21 0.00 0.00 178.00 180.07 1a3o h THR 38 N 0.00 0.15 0.00 -1.15 1.35 -1.92 -1.83 112.91 109.51 1a3o h THR 38 Ca 0.07 -0.44 0.00 0.00 -0.55 0.00 0.00 66.41 65.49 1a3o h THR 38 Cb 0.44 1.38 0.00 0.00 -1.73 0.00 0.00 68.15 68.24 1a3o h THR 38 CO -0.00 0.04 0.00 0.71 -0.25 0.00 0.00 175.52 176.02 1a3o h THR 39 N 0.00 0.00 0.00 6.82 1.35 -1.54 -2.54 112.91 117.00 1a3o h THR 39 Ca -0.00 -0.21 0.00 0.00 -0.55 0.00 0.00 66.41 65.65 1a3o h THR 39 Cb 0.37 0.93 0.00 0.00 -1.73 0.00 0.00 68.15 67.72 1a3o h THR 39 CO 0.01 0.00 0.00 0.11 -0.25 0.00 0.00 175.52 175.39 1a3o h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.52 -2.93 116.57 118.40 1a3o h LYS 40 Ca 0.00 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1a3o h LYS 40 Cb 0.30 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.61 1a3o h LYS 40 CO 0.00 0.00 -0.01 1.79 -0.57 0.00 0.00 179.45 180.66 1a3o h THR 41 N 0.00 0.04 -0.01 -0.16 1.35 -1.65 -1.12 112.91 111.37 1a3o h THR 41 Ca 0.00 -0.20 0.00 0.00 -0.55 0.00 0.00 66.41 65.66 1a3o h THR 41 Cb 0.46 1.19 0.00 0.00 -1.73 0.00 0.00 68.15 68.07 1a3o h THR 41 CO 0.00 0.01 -0.18 1.41 -0.25 0.00 0.00 175.52 176.51 1a3o n HIS 42 N -3.13 0.00 -2.85 4.73 8.25 -1.11 -4.31 115.22 116.80 1a3o n HIS 42 Ca -0.02 0.00 -0.21 0.00 -0.26 0.00 0.00 57.72 57.24 1a3o n HIS 42 Cb 0.16 -0.15 -0.01 0.00 1.12 0.00 0.00 29.99 31.11 1a3o n HIS 42 CO 0.00 0.00 0.00 1.19 0.64 0.00 0.00 176.34 178.17 1a3o n PHE 43 N -0.77 2.21 0.29 4.41 3.01 -0.42 -4.88 117.46 121.30 1a3o n PHE 43 Ca 0.13 -3.51 0.15 0.00 1.01 0.00 0.00 57.45 55.24 1a3o n PHE 43 Cb 0.31 -0.36 0.53 0.00 -0.01 0.00 0.00 39.48 39.96 1a3o n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1a3o h PRO 44 N 2.90 0.00 -0.01 -1.08 0.13 -1.75 -2.32 132.00 129.88 1a3o h PRO 44 Ca 0.11 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.24 1a3o h PRO 44 Cb 0.87 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.00 1a3o h PRO 44 CO 0.67 0.00 -0.03 -2.39 -0.23 0.00 0.00 178.00 176.02 1a3o n HIS 45 N -3.00 0.00 -4.03 1.56 1.44 -1.26 -4.90 115.22 105.03 1a3o n HIS 45 Ca 0.02 0.00 -0.32 0.00 -2.01 0.00 0.00 57.72 55.41 1a3o n HIS 45 Cb 0.36 -0.03 -0.06 0.00 0.12 0.00 0.00 29.99 30.38 1a3o n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1a3o s PHE 46 N -2.08 3.30 -0.31 -1.40 0.40 -0.87 -5.07 117.98 111.95 1a3o s PHE 46 Ca 0.39 0.17 -0.25 0.00 -0.60 0.00 0.00 56.93 56.64 1a3o s PHE 46 Cb 0.21 -1.70 0.01 0.00 0.51 0.00 0.00 43.02 42.05 1a3o s PHE 46 CO 0.37 0.55 0.87 0.34 0.70 0.00 0.00 175.22 178.05 1a3o s ASP 47 N -2.17 6.74 -0.06 1.36 -1.08 -1.26 -4.88 116.67 115.32 1a3o s ASP 47 Ca 0.28 0.77 0.18 0.00 -0.52 0.00 0.00 52.55 53.27 1a3o s ASP 47 Cb -0.12 -2.44 0.61 0.00 -1.46 0.00 0.00 42.92 39.50 1a3o s ASP 47 CO 0.20 -0.69 1.52 0.18 0.52 0.00 0.00 175.17 176.91 1a3o n LEU 48 N 6.38 4.11 -4.71 -1.34 4.77 -1.26 -4.47 117.00 120.48 1a3o n LEU 48 Ca 0.06 -2.25 -0.31 0.00 -0.03 0.00 0.00 56.01 53.49 1a3o n LEU 48 Cb 0.48 -0.48 0.13 0.00 -2.33 0.00 0.00 43.42 41.22 1a3o n LEU 48 CO 0.53 0.85 0.68 -0.94 -1.33 0.00 0.00 177.39 177.18 1a3o s SER 49 N -1.02 3.58 0.23 -1.43 1.04 -1.26 -4.87 113.70 109.96 1a3o s SER 49 Ca 0.45 1.89 -0.32 0.00 0.48 0.00 0.00 55.95 58.45 1a3o s SER 49 Cb 0.27 -2.47 -0.12 0.00 0.10 0.00 0.00 66.02 63.79 1a3o s SER 49 CO 0.25 -2.64 1.66 1.57 0.98 0.00 0.00 173.24 175.07 1a3o n HIS 50 N -3.91 2.72 -0.76 5.02 -0.00 -1.26 -1.40 115.22 115.62 1a3o n HIS 50 Ca 0.09 0.13 0.00 0.00 0.46 0.00 0.00 57.72 58.41 1a3o n HIS 50 Cb 0.53 -2.63 0.00 0.00 -0.12 0.00 0.00 29.99 27.77 1a3o n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1a3o n GLY 51 N 3.35 0.78 3.70 1.57 0.00 -1.26 -5.01 105.19 108.32 1a3o n GLY 51 Ca 0.14 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.73 1a3o n GLY 51 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1a3o n SER 52 N 0.00 3.00 0.22 1.61 2.88 -0.50 -4.86 113.62 115.98 1a3o n SER 52 Ca 0.00 1.18 0.09 0.00 -1.33 0.00 0.00 58.87 58.81 1a3o n SER 52 Cb 0.00 -1.49 0.49 0.00 -0.75 0.00 0.00 64.21 62.45 1a3o n SER 52 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1a3o h ALA 53 N 3.38 1.12 -0.25 -1.46 0.00 -1.91 -1.93 119.26 118.22 1a3o h ALA 53 Ca -0.46 -0.23 -0.06 0.00 0.00 0.00 0.00 54.91 54.15 1a3o h ALA 53 Cb 1.27 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 19.01 1a3o h ALA 53 CO 0.69 0.32 -0.08 1.96 0.00 0.00 0.00 179.25 182.14 1a3o h GLN 54 N 0.00 0.49 -0.51 0.00 4.20 -1.89 -0.27 115.11 117.13 1a3o h GLN 54 Ca -0.00 -0.19 -0.10 0.00 0.06 0.00 0.00 58.65 58.41 1a3o h GLN 54 Cb 0.67 -0.02 -0.02 0.00 0.30 0.00 0.00 27.48 28.41 1a3o h GLN 54 CO 0.03 0.72 -0.08 0.28 -0.67 0.00 0.00 178.83 179.12 1a3o h VAL 55 N 0.22 1.26 -0.63 -0.54 2.07 -1.71 -0.25 116.25 116.68 1a3o h VAL 55 Ca 0.06 -1.19 -0.08 0.00 0.82 0.00 0.00 66.70 66.31 1a3o h VAL 55 Cb 0.55 0.95 -0.02 0.00 -1.52 0.00 0.00 31.29 31.25 1a3o h VAL 55 CO 0.03 0.42 0.08 0.11 0.02 0.00 0.00 177.57 178.23 1a3o h LYS 56 N 0.84 1.05 -0.42 1.57 1.57 -1.29 0.97 116.57 120.86 1a3o h LYS 56 Ca 0.14 -0.29 -0.11 0.00 -1.87 0.00 0.00 60.65 58.52 1a3o h LYS 56 Cb 0.60 -0.12 -0.01 0.00 0.08 0.00 0.00 32.23 32.78 1a3o h LYS 56 CO 0.04 0.99 -0.16 0.78 -0.57 0.00 0.00 179.45 180.53 1a3o h GLY 57 N 0.96 0.92 1.39 3.86 0.00 -0.75 -1.00 103.07 108.46 1a3o h GLY 57 Ca 0.19 -0.80 -0.17 0.00 0.00 0.00 0.00 47.33 46.55 1a3o h GLY 57 CO 0.02 0.73 -0.57 0.84 0.00 0.00 0.00 176.54 177.55 1a3o h HIS 58 N 0.68 0.80 -0.69 5.60 -0.00 -0.78 -2.51 115.15 118.24 1a3o h HIS 58 Ca 0.10 -0.29 0.02 0.00 -0.00 0.00 0.00 60.37 60.19 1a3o h HIS 58 Cb 0.71 -0.15 -0.04 0.00 -0.00 0.00 0.00 27.41 27.93 1a3o h HIS 58 CO 0.05 1.05 0.46 0.78 -0.00 0.00 0.00 177.93 180.28 1a3o h GLY 59 N 0.97 0.97 0.99 5.26 0.00 0.13 -0.53 103.07 110.85 1a3o h GLY 59 Ca 0.00 -0.35 -0.04 0.00 0.00 0.00 0.00 47.33 46.94 1a3o h GLY 59 CO 0.11 0.33 0.16 1.70 0.00 0.00 0.00 176.54 178.84 1a3o h LYS 60 N 0.90 0.84 -0.28 4.80 3.64 -0.99 -1.03 116.57 124.45 1a3o h LYS 60 Ca 0.26 -0.18 -0.01 0.00 -1.27 0.00 0.00 60.65 59.45 1a3o h LYS 60 Cb -0.05 -0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 31.64 1a3o h LYS 60 CO -0.06 0.77 0.13 0.87 -2.27 0.00 0.00 179.45 178.89 1a3o h LYS 61 N 0.74 0.41 -0.43 1.90 1.57 -0.81 0.71 116.57 120.66 1a3o h LYS 61 Ca 0.17 -0.06 0.02 0.00 -1.87 0.00 0.00 60.65 58.91 1a3o h LYS 61 Cb 0.29 -0.07 -0.03 0.00 0.08 0.00 0.00 32.23 32.50 1a3o h LYS 61 CO -0.00 0.40 0.25 0.28 -0.57 0.00 0.00 179.45 179.81 1a3o h VAL 62 N 0.32 1.03 -0.50 0.50 2.07 -1.05 -1.80 116.25 116.82 1a3o h VAL 62 Ca 0.10 -0.17 -0.04 0.00 0.82 0.00 0.00 66.70 67.41 1a3o h VAL 62 Cb 0.13 0.49 -0.02 0.00 -1.52 0.00 0.00 31.29 30.36 1a3o h VAL 62 CO -0.01 0.09 0.17 0.00 0.02 0.00 0.00 177.57 177.84 1a3o h ALA 63 N 1.20 0.65 -0.80 1.67 0.00 -1.00 -0.61 119.26 120.37 1a3o h ALA 63 Ca 0.18 -0.17 0.01 0.00 0.00 0.00 0.00 54.91 54.92 1a3o h ALA 63 Cb 0.02 -0.19 -0.04 0.00 0.00 0.00 0.00 17.79 17.58 1a3o h ALA 63 CO -0.09 0.29 0.52 -0.44 0.00 0.00 0.00 179.25 179.53 1a3o h ASP 64 N 0.67 0.92 -0.60 0.00 3.32 -0.53 0.14 116.42 120.33 1a3o h ASP 64 Ca 0.16 -0.03 -0.07 0.00 0.02 0.00 0.00 57.03 57.12 1a3o h ASP 64 Cb 0.24 -0.23 -0.02 0.00 0.22 0.00 0.00 39.33 39.54 1a3o h ASP 64 CO -0.01 0.67 0.10 0.00 -1.72 0.00 0.00 179.24 178.28 1a3o h ALA 65 N 1.50 0.80 -0.52 3.45 0.00 -0.98 -1.04 119.26 122.47 1a3o h ALA 65 Ca 0.29 -0.25 -0.12 0.00 0.00 0.00 0.00 54.91 54.83 1a3o h ALA 65 Cb -0.12 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.43 1a3o h ALA 65 CO -0.06 0.55 -0.13 -0.07 0.00 0.00 0.00 179.25 179.54 1a3o h LEU 66 N 0.90 1.00 -0.46 0.00 4.07 -0.26 -0.31 115.31 120.26 1a3o h LEU 66 Ca 0.18 -0.34 0.01 0.00 0.08 0.00 0.00 57.88 57.82 1a3o h LEU 66 Cb 0.42 -0.27 -0.03 0.00 1.08 0.00 0.00 40.66 41.86 1a3o h LEU 66 CO 0.01 1.12 0.29 0.74 -1.08 0.00 0.00 178.44 179.52 1a3o h THR 67 N 0.88 1.08 -0.71 0.22 2.02 -0.42 0.67 112.91 116.66 1a3o h THR 67 Ca 0.13 -0.20 0.03 0.00 0.77 0.00 0.00 66.41 67.15 1a3o h THR 67 Cb 0.69 0.45 -0.05 0.00 -1.74 0.00 0.00 68.15 67.50 1a3o h THR 67 CO 0.05 0.11 0.44 -1.13 0.37 0.00 0.00 175.52 175.36 1a3o h ASN 68 N 0.58 0.72 -0.63 4.18 -1.24 -0.97 -0.49 115.58 117.73 1a3o h ASN 68 Ca 0.18 0.00 -0.07 0.00 0.71 0.00 0.00 56.30 57.12 1a3o h ASN 68 Cb -0.03 -0.15 -0.02 0.00 0.73 0.00 0.00 38.32 38.85 1a3o h ASN 68 CO -0.06 0.49 0.12 0.00 -1.29 0.00 0.00 177.43 176.69 1a3o h ALA 69 N 1.31 0.83 -0.66 1.57 0.00 -0.44 -1.71 119.26 120.16 1a3o h ALA 69 Ca 0.29 -0.25 -0.06 0.00 0.00 0.00 0.00 54.91 54.89 1a3o h ALA 69 Cb 0.04 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.56 1a3o h ALA 69 CO -0.12 0.57 0.20 0.28 0.00 0.00 0.00 179.25 180.18 1a3o h VAL 70 N 0.94 1.25 0.00 0.00 2.07 -0.24 -0.17 116.25 120.10 1a3o h VAL 70 Ca 0.19 -0.88 -0.02 0.00 0.82 0.00 0.00 66.70 66.81 1a3o h VAL 70 Cb 0.41 0.57 -0.00 0.00 -1.52 0.00 0.00 31.29 30.75 1a3o h VAL 70 CO 0.01 0.34 -0.12 0.00 0.02 0.00 0.00 177.57 177.82 1a3o h ALA 71 N 1.08 1.12 -0.56 1.67 0.00 -0.88 -2.85 119.26 118.84 1a3o h ALA 71 Ca 0.21 -0.10 -0.40 0.00 0.00 0.00 0.00 54.91 54.62 1a3o h ALA 71 Cb 0.31 -0.02 -0.38 0.00 0.00 0.00 0.00 17.79 17.70 1a3o h ALA 71 CO -0.00 0.14 -0.88 0.72 0.00 0.00 0.00 179.25 179.23 1a3o n HIS 72 N -3.41 1.98 0.23 0.00 8.25 -0.66 -4.89 115.22 116.72 1a3o n HIS 72 Ca -0.01 -2.06 0.18 0.00 -0.26 0.00 0.00 57.72 55.57 1a3o n HIS 72 Cb 0.29 -0.29 0.87 0.00 1.12 0.00 0.00 29.99 31.97 1a3o n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 1a3o h VAL 73 N 3.22 0.36 -0.10 1.59 3.04 -0.79 0.25 116.25 123.80 1a3o h VAL 73 Ca 0.17 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.86 1a3o h VAL 73 Cb 1.43 0.82 0.00 0.00 -2.01 0.00 0.00 31.29 31.53 1a3o h VAL 73 CO 0.51 0.00 0.00 0.47 -1.01 0.00 0.00 177.57 177.54 1a3o n ASP 74 N -3.61 1.61 -2.73 3.17 8.00 -1.26 -4.20 116.55 117.53 1a3o n ASP 74 Ca 0.01 -1.62 -0.05 0.00 0.71 0.00 0.00 54.79 53.85 1a3o n ASP 74 Cb 0.32 -0.06 0.07 0.00 -0.02 0.00 0.00 41.12 41.43 1a3o n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1a3o n ASP 75 N 0.27 0.36 -0.24 -2.24 2.03 0.81 -4.98 116.55 112.55 1a3o n ASP 75 Ca 0.17 -2.36 -0.06 0.00 0.52 0.00 0.00 54.79 53.06 1a3o n ASP 75 Cb 0.34 -0.02 0.05 0.00 -0.72 0.00 0.00 41.12 40.77 1a3o n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1a3o h MET 76 N 2.34 0.97 -0.76 -0.67 2.86 -1.59 -2.78 114.93 115.30 1a3o h MET 76 Ca -0.21 -0.13 0.11 0.00 -2.06 0.00 0.00 59.70 57.41 1a3o h MET 76 Cb 1.25 -0.18 -0.08 0.00 0.06 0.00 0.00 31.60 32.66 1a3o h MET 76 CO 0.17 0.76 0.38 -1.35 1.06 0.00 0.00 176.91 177.93 1a3o h PRO 77 N 0.94 0.60 -0.17 -0.22 0.11 -1.94 -0.51 132.00 130.82 1a3o h PRO 77 Ca 0.23 -0.04 -0.22 0.00 0.11 0.00 0.00 66.00 66.09 1a3o h PRO 77 Cb 0.10 -0.14 0.01 0.00 0.11 0.00 0.00 31.00 31.08 1a3o h PRO 77 CO -0.03 0.40 -0.76 -0.97 -0.21 0.00 0.00 178.00 176.43 1a3o h ASN 78 N 0.62 0.94 -0.88 -2.05 -1.24 -1.95 -1.88 115.58 109.14 1a3o h ASN 78 Ca 0.38 -0.61 0.02 0.00 0.71 0.00 0.00 56.30 56.81 1a3o h ASN 78 Cb 0.44 -0.28 -0.05 0.00 0.73 0.00 0.00 38.32 39.17 1a3o h ASN 78 CO -0.29 1.41 0.58 0.00 -1.29 0.00 0.00 177.43 177.84 1a3o h ALA 79 N 0.58 1.40 -0.59 1.57 0.00 -1.08 -2.27 119.26 118.86 1a3o h ALA 79 Ca -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.81 1a3o h ALA 79 Cb 1.38 -0.34 0.00 0.00 0.00 0.00 0.00 17.79 18.84 1a3o h ALA 79 CO 0.16 0.53 0.00 1.28 0.00 0.00 0.00 179.25 181.22 1a3o n LEU 80 N -4.42 3.30 -0.28 0.00 4.77 -0.27 -4.61 117.00 115.48 1a3o n LEU 80 Ca 0.11 -1.62 0.01 0.00 -0.03 0.00 0.00 56.01 54.47 1a3o n LEU 80 Cb 0.06 -0.39 0.14 0.00 -2.33 0.00 0.00 43.42 40.89 1a3o n LEU 80 CO 0.36 0.81 1.15 -1.28 -1.33 0.00 0.00 177.39 177.10 1a3o h SER 81 N 3.68 0.72 -0.01 -1.43 0.87 -0.72 0.25 113.55 116.92 1a3o h SER 81 Ca 0.00 0.03 -0.09 0.00 -1.23 0.00 0.00 61.79 60.50 1a3o h SER 81 Cb 0.84 -0.12 -0.01 0.00 -0.44 0.00 0.00 62.40 62.67 1a3o h SER 81 CO 0.00 0.45 -0.24 0.00 -0.53 0.00 0.00 176.83 176.51 1a3o h ALA 82 N 1.40 1.18 -0.04 6.23 0.00 -1.81 -0.39 119.26 125.83 1a3o h ALA 82 Ca 0.36 -0.32 -0.18 0.00 0.00 0.00 0.00 54.91 54.77 1a3o h ALA 82 Cb 0.22 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 1a3o h ALA 82 CO -0.19 0.52 -0.76 -0.07 0.00 0.00 0.00 179.25 178.75 1a3o h LEU 83 N 0.37 0.35 -0.78 0.00 3.38 -1.34 -1.02 115.31 116.27 1a3o h LEU 83 Ca 0.06 -0.24 -0.04 0.00 0.09 0.00 0.00 57.88 57.75 1a3o h LEU 83 Cb 0.62 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 41.23 1a3o h LEU 83 CO 0.04 0.98 0.34 0.28 0.09 0.00 0.00 178.44 180.17 1a3o h SER 84 N 0.19 1.05 -0.21 -0.43 0.02 -0.06 -1.53 113.55 112.57 1a3o h SER 84 Ca -0.03 -0.16 -0.01 0.00 -0.84 0.00 0.00 61.79 60.75 1a3o h SER 84 Cb 1.34 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 63.60 1a3o h SER 84 CO 0.12 0.91 0.08 0.44 -1.14 0.00 0.00 176.83 177.25 1a3o h ASP 85 N 1.11 0.29 -0.57 3.07 3.32 -0.95 -0.43 116.42 122.27 1a3o h ASP 85 Ca 0.26 -0.16 0.02 0.00 0.02 0.00 0.00 57.03 57.17 1a3o h ASP 85 Cb 0.17 -0.08 -0.04 0.00 0.22 0.00 0.00 39.33 39.61 1a3o h ASP 85 CO -0.03 0.38 0.35 0.25 -1.72 0.00 0.00 179.24 178.47 1a3o h LEU 86 N 0.19 0.57 -0.23 1.55 5.85 -0.92 0.12 115.31 122.44 1a3o h LEU 86 Ca 0.07 0.00 -0.17 0.00 0.84 0.00 0.00 57.88 58.62 1a3o h LEU 86 Cb 0.17 -0.12 0.00 0.00 0.37 0.00 0.00 40.66 41.09 1a3o h LEU 86 CO -0.01 0.40 -0.53 0.45 -0.34 0.00 0.00 178.44 178.41 1a3o h HIS 87 N 0.69 0.98 -0.51 1.25 3.86 -1.26 0.91 115.15 121.08 1a3o h HIS 87 Ca 0.23 -0.37 -0.11 0.00 -1.16 0.00 0.00 60.37 58.96 1a3o h HIS 87 Cb 0.01 -0.18 -0.02 0.00 1.06 0.00 0.00 27.41 28.29 1a3o h HIS 87 CO -0.06 1.18 -0.11 0.00 0.86 0.00 0.00 177.93 179.80 1a3o h ALA 88 N 0.62 0.70 0.00 2.45 0.00 -0.68 0.31 119.26 122.66 1a3o h ALA 88 Ca -0.00 -0.35 0.00 0.00 0.00 0.00 0.00 54.91 54.56 1a3o h ALA 88 Cb 1.15 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.76 1a3o h ALA 88 CO 0.12 0.61 -0.92 0.72 0.00 0.00 0.00 179.25 179.78 1a3o n HIS 89 N -4.19 0.00 0.04 0.00 8.25 0.39 -4.54 115.22 115.16 1a3o n HIS 89 Ca 0.01 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.47 1a3o n HIS 89 Cb 0.40 -0.10 0.00 0.00 1.12 0.00 0.00 29.99 31.41 1a3o n HIS 89 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 1a3o n LYS 90 N -1.51 0.00 -0.13 -0.41 0.00 -0.54 -4.87 118.16 110.70 1a3o n LYS 90 Ca 0.01 0.00 -0.12 0.00 0.00 0.00 0.00 58.31 58.20 1a3o n LYS 90 Cb 0.24 -0.33 -0.02 0.00 0.00 0.00 0.00 35.03 34.92 1a3o n LYS 90 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.40 177.33 1a3o h LEU 91 N 0.00 0.85 -1.58 3.14 3.38 -0.96 -3.47 115.31 116.67 1a3o h LEU 91 Ca 0.00 -0.41 -0.45 0.00 0.09 0.00 0.00 57.88 57.11 1a3o h LEU 91 Cb 0.00 -0.24 0.00 0.00 0.09 0.00 0.00 40.66 40.52 1a3o h LEU 91 CO 0.00 1.07 -0.82 0.54 0.09 0.00 0.00 178.44 179.32 1a3o n ARG 92 N -4.24 -4.70 -2.20 1.13 1.74 0.11 -4.95 116.66 103.55 1a3o n ARG 92 Ca -0.02 0.56 -0.42 0.00 -0.77 0.00 0.00 57.85 57.21 1a3o n ARG 92 Cb 0.43 -5.13 -0.03 0.00 -1.02 0.00 0.00 32.46 26.71 1a3o n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1a3o s VAL 93 N -3.62 3.43 0.34 1.55 1.01 -1.26 -4.97 120.40 116.88 1a3o s VAL 93 Ca 0.20 1.01 -0.28 0.00 0.00 0.00 0.00 61.98 62.90 1a3o s VAL 93 Cb -0.10 -3.65 -0.12 0.00 0.00 0.00 0.00 36.38 32.51 1a3o s VAL 93 CO 0.84 0.07 1.36 -0.67 0.00 0.00 0.00 175.10 176.70 1a3o n ASP 94 N 4.10 3.06 -0.03 3.32 -0.08 -1.26 -4.84 116.55 120.83 1a3o n ASP 94 Ca 0.11 1.20 0.21 0.00 -1.51 0.00 0.00 54.79 54.81 1a3o n ASP 94 Cb 0.43 -1.52 0.68 0.00 2.34 0.00 0.00 41.12 43.06 1a3o n ASP 94 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 1a3o h PRO 95 N 2.90 0.02 -0.14 -0.67 0.11 -2.00 -1.59 132.00 130.63 1a3o h PRO 95 Ca -0.47 -0.00 0.04 0.00 0.11 0.00 0.00 66.00 65.68 1a3o h PRO 95 Cb 1.27 -0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.37 1a3o h PRO 95 CO 0.65 0.01 0.13 -0.24 -0.21 0.00 0.00 178.00 178.35 1a3o h VAL 96 N 0.02 0.63 0.00 3.15 3.04 -2.03 -2.05 116.25 119.01 1a3o h VAL 96 Ca 0.27 0.00 -0.07 0.00 -1.01 0.00 0.00 66.70 65.90 1a3o h VAL 96 Cb 1.07 0.90 -0.01 0.00 -2.01 0.00 0.00 31.29 31.24 1a3o h VAL 96 CO -0.01 0.00 -0.31 0.78 -1.01 0.00 0.00 177.57 177.02 1a3o h ASN 97 N 0.00 0.00 -0.24 3.17 2.35 -1.63 -3.01 115.58 116.22 1a3o h ASN 97 Ca 0.07 0.00 -0.04 0.00 -0.55 0.00 0.00 56.30 55.78 1a3o h ASN 97 Cb 0.34 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.69 1a3o h ASN 97 CO -0.00 0.31 0.03 -0.26 -1.65 0.00 0.00 177.43 175.86 1a3o h PHE 98 N 0.00 0.52 -0.27 1.19 -1.00 -1.54 -1.21 116.94 114.63 1a3o h PHE 98 Ca -0.00 -0.04 -0.10 0.00 2.81 0.00 0.00 57.97 60.63 1a3o h PHE 98 Cb 0.81 -0.15 -0.01 0.00 3.61 0.00 0.00 35.95 40.20 1a3o h PHE 98 CO 0.00 0.50 -0.26 1.57 -1.61 0.00 0.00 178.31 178.50 1a3o h LYS 99 N 0.49 0.54 -0.27 1.51 2.10 -1.68 0.04 116.57 119.30 1a3o h LYS 99 Ca 0.11 -0.21 -0.07 0.00 -2.00 0.00 0.00 60.65 58.48 1a3o h LYS 99 Cb 0.28 -0.03 -0.01 0.00 -0.90 0.00 0.00 32.23 31.57 1a3o h LYS 99 CO 0.01 0.76 -0.10 -0.07 -2.00 0.00 0.00 179.45 178.04 1a3o h LEU 100 N 0.47 0.56 -0.70 7.07 3.38 -1.44 -0.78 115.31 123.86 1a3o h LEU 100 Ca 0.07 -0.39 -0.09 0.00 0.09 0.00 0.00 57.88 57.55 1a3o h LEU 100 Cb 0.71 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 41.28 1a3o h LEU 100 CO 0.05 0.82 -0.04 0.25 0.09 0.00 0.00 178.44 179.62 1a3o h LEU 101 N 0.29 0.95 -0.43 1.67 5.85 -1.08 -1.56 115.31 120.99 1a3o h LEU 101 Ca 0.06 -0.27 0.00 0.00 0.84 0.00 0.00 57.88 58.51 1a3o h LEU 101 Cb 0.59 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 41.35 1a3o h LEU 101 CO 0.03 1.02 0.27 0.28 -0.34 0.00 0.00 178.44 179.71 1a3o h SER 102 N 0.88 0.50 -0.53 1.25 0.02 -0.93 0.20 113.55 114.94 1a3o h SER 102 Ca 0.15 -0.03 0.02 0.00 -0.84 0.00 0.00 61.79 61.09 1a3o h SER 102 Cb 0.56 -0.13 -0.03 0.00 0.14 0.00 0.00 62.40 62.95 1a3o h SER 102 CO 0.03 0.38 0.33 -0.74 -1.14 0.00 0.00 176.83 175.69 1a3o h HIS 103 N 0.57 0.61 -0.18 3.45 -0.00 -0.95 -0.54 115.15 118.12 1a3o h HIS 103 Ca 0.16 0.02 -0.05 0.00 -0.00 0.00 0.00 60.37 60.49 1a3o h HIS 103 Cb -0.04 -0.20 -0.01 0.00 -0.00 0.00 0.00 27.41 27.16 1a3o h HIS 103 CO -0.04 0.36 -0.14 0.00 -0.00 0.00 0.00 177.93 178.11 1a3o h LEU 105 N 0.27 0.54 -0.82 0.00 3.38 -0.08 -0.19 115.31 118.40 1a3o h LEU 105 Ca 0.05 -0.19 0.03 0.00 0.09 0.00 0.00 57.88 57.86 1a3o h LEU 105 Cb 0.41 -0.14 -0.05 0.00 0.09 0.00 0.00 40.66 40.97 1a3o h LEU 105 CO 0.02 0.58 0.53 -0.07 0.09 0.00 0.00 178.44 179.60 1a3o h LEU 106 N 0.46 0.89 -0.86 1.67 3.38 -0.44 0.54 115.31 120.95 1a3o h LEU 106 Ca 0.12 -0.01 -0.06 0.00 0.09 0.00 0.00 57.88 58.02 1a3o h LEU 106 Cb 0.23 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 40.75 1a3o h LEU 106 CO -0.01 0.62 0.13 0.58 0.09 0.00 0.00 178.44 179.85 1a3o h VAL 107 N 1.05 1.25 -0.36 1.22 2.07 -0.78 0.25 116.25 120.94 1a3o h VAL 107 Ca 0.32 -0.93 -0.04 0.00 0.82 0.00 0.00 66.70 66.87 1a3o h VAL 107 Cb -0.02 0.64 -0.01 0.00 -1.52 0.00 0.00 31.29 30.38 1a3o h VAL 107 CO -0.10 0.35 0.08 0.74 0.02 0.00 0.00 177.57 178.65 1a3o h THR 108 N 0.93 1.23 -0.38 2.57 2.02 -0.51 -0.81 112.91 117.95 1a3o h THR 108 Ca 0.19 -0.80 -0.02 0.00 0.77 0.00 0.00 66.41 66.56 1a3o h THR 108 Cb 0.36 1.05 -0.02 0.00 -1.74 0.00 0.00 68.15 67.81 1a3o h THR 108 CO 0.00 0.27 0.17 -0.07 0.37 0.00 0.00 175.52 176.27 1a3o h LEU 109 N 0.44 0.51 -0.88 2.58 3.38 -0.58 -2.58 115.31 118.19 1a3o h LEU 109 Ca 0.11 -0.14 0.07 0.00 0.09 0.00 0.00 57.88 58.01 1a3o h LEU 109 Cb 0.33 -0.13 -0.07 0.00 0.09 0.00 0.00 40.66 40.88 1a3o h LEU 109 CO 0.00 0.51 0.54 0.00 0.09 0.00 0.00 178.44 179.59 1a3o h ALA 110 N 1.02 1.23 0.00 1.53 0.00 -0.60 0.17 119.26 122.61 1a3o h ALA 110 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.04 1a3o h ALA 110 Cb 0.15 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.72 1a3o h ALA 110 CO -0.01 0.25 0.00 0.00 0.00 0.00 0.00 179.25 179.49 1a3o n ALA 111 N -2.36 1.81 0.22 0.00 0.00 -0.34 -3.20 120.51 116.64 1a3o n ALA 111 Ca 0.14 0.06 0.02 0.00 0.00 0.00 0.00 53.44 53.66 1a3o n ALA 111 Cb 0.21 -1.41 0.00 0.00 0.00 0.00 0.00 19.45 18.26 1a3o n ALA 111 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1a3o n HIS 112 N -2.23 0.00 -3.29 0.00 -0.00 -0.55 -4.83 115.22 104.31 1a3o n HIS 112 Ca 0.03 0.00 -0.26 0.00 -0.00 0.00 0.00 57.72 57.49 1a3o n HIS 112 Cb 0.28 0.00 -0.07 0.00 -0.00 0.00 0.00 29.99 30.20 1a3o n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1a3o n LEU 113 N -0.27 3.41 -0.24 2.41 4.77 0.48 -4.93 117.00 122.62 1a3o n LEU 113 Ca 0.02 -5.40 -0.00 0.00 -0.03 0.00 0.00 56.01 50.60 1a3o n LEU 113 Cb 0.11 -0.45 0.11 0.00 -2.33 0.00 0.00 43.42 40.86 1a3o n LEU 113 CO 0.06 2.13 1.10 1.55 -1.33 0.00 0.00 177.39 180.89 1a3o h PRO 114 N 3.88 0.68 0.07 3.23 0.13 -1.86 -0.78 132.00 137.35 1a3o h PRO 114 Ca 0.17 -0.04 -0.12 0.00 -0.87 0.00 0.00 66.00 65.13 1a3o h PRO 114 Cb 0.66 -0.15 0.01 0.00 0.13 0.00 0.00 31.00 31.66 1a3o h PRO 114 CO 0.78 0.45 -0.53 0.00 -0.23 0.00 0.00 178.00 178.47 1a3o h ALA 115 N 1.38 -0.02 -0.24 -0.56 0.00 -1.95 -3.37 119.26 114.49 1a3o h ALA 115 Ca 0.32 -0.60 -0.12 0.00 0.00 0.00 0.00 54.91 54.52 1a3o h ALA 115 Cb 0.23 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 1a3o h ALA 115 CO -0.20 0.25 -0.35 1.49 0.00 0.00 0.00 179.25 180.43 1a3o h GLU 116 N -0.46 0.53 -3.75 0.00 4.57 -1.94 -3.38 114.58 110.14 1a3o h GLU 116 Ca -0.08 -0.24 -0.61 0.00 -1.18 0.00 0.00 59.36 57.24 1a3o h GLU 116 Cb 1.35 -0.01 0.01 0.00 -0.16 0.00 0.00 28.75 29.95 1a3o h GLU 116 CO 0.10 0.81 2.97 0.34 -1.18 0.00 0.00 179.01 182.05 1a3o n PHE 117 N -4.06 2.34 -1.68 0.92 7.35 -0.31 -4.70 117.46 117.34 1a3o n PHE 117 Ca -0.01 -2.47 -0.29 0.00 -0.76 0.00 0.00 57.45 53.92 1a3o n PHE 117 Cb 0.48 -2.12 0.12 0.00 0.35 0.00 0.00 39.48 38.31 1a3o n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1a3o s THR 118 N 3.46 2.00 0.25 -2.13 -4.23 -1.26 -4.73 115.64 109.00 1a3o s THR 118 Ca 0.53 0.00 -0.03 0.00 -1.18 0.00 0.00 61.69 61.01 1a3o s THR 118 Cb 0.14 -2.85 0.22 0.00 1.34 0.00 0.00 72.50 71.35 1a3o s THR 118 CO -0.02 0.00 1.78 -0.65 -0.54 0.00 0.00 174.62 175.19 1a3o h PRO 119 N -1.33 0.64 -0.40 3.99 0.11 -1.98 0.46 132.00 133.49 1a3o h PRO 119 Ca -0.49 -0.04 -0.11 0.00 0.11 0.00 0.00 66.00 65.48 1a3o h PRO 119 Cb 1.33 -0.14 -0.02 0.00 0.11 0.00 0.00 31.00 32.28 1a3o h PRO 119 CO 0.63 0.43 -0.18 0.00 -0.21 0.00 0.00 178.00 178.67 1a3o h ALA 120 N 1.50 0.93 -0.31 -0.75 0.00 -1.95 -1.01 119.26 117.66 1a3o h ALA 120 Ca 0.42 -0.35 -0.17 0.00 0.00 0.00 0.00 54.91 54.80 1a3o h ALA 120 Cb 0.51 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 18.13 1a3o h ALA 120 CO -0.31 0.62 -0.49 0.28 0.00 0.00 0.00 179.25 179.35 1a3o h VAL 121 N 0.68 1.28 -0.23 0.00 2.07 -1.66 -1.44 116.25 116.94 1a3o h VAL 121 Ca 0.10 -1.67 0.03 0.00 0.82 0.00 0.00 66.70 65.98 1a3o h VAL 121 Cb 0.67 1.55 -0.03 0.00 -1.52 0.00 0.00 31.29 31.97 1a3o h VAL 121 CO 0.05 0.55 0.06 -0.74 0.02 0.00 0.00 177.57 177.51 1a3o h HIS 122 N 0.68 0.11 -0.78 1.57 6.17 -0.75 0.67 115.15 122.81 1a3o h HIS 122 Ca 0.03 0.01 0.03 0.00 0.71 0.00 0.00 60.37 61.16 1a3o h HIS 122 Cb 1.09 -0.01 -0.05 0.00 2.52 0.00 0.00 27.41 30.95 1a3o h HIS 122 CO 0.07 0.04 0.50 0.00 0.71 0.00 0.00 177.93 179.25 1a3o h ALA 123 N 1.16 1.03 -0.32 5.26 0.00 -0.98 -0.23 119.26 125.19 1a3o h ALA 123 Ca 0.10 -0.03 -0.11 0.00 0.00 0.00 0.00 54.91 54.88 1a3o h ALA 123 Cb 0.09 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.61 1a3o h ALA 123 CO -0.13 0.30 -0.23 0.77 0.00 0.00 0.00 179.25 179.96 1a3o h SER 124 N 0.97 0.75 -0.57 0.00 0.02 -0.67 -2.05 113.55 112.00 1a3o h SER 124 Ca 0.32 -0.44 -0.06 0.00 -0.84 0.00 0.00 61.79 60.77 1a3o h SER 124 Cb 0.02 -0.21 -0.03 0.00 0.14 0.00 0.00 62.40 62.32 1a3o h SER 124 CO -0.12 1.04 0.15 -0.07 -1.14 0.00 0.00 176.83 176.69 1a3o h LEU 125 N 0.48 0.89 -0.56 5.07 3.38 -0.66 -0.10 115.31 123.81 1a3o h LEU 125 Ca 0.06 -0.17 -0.00 0.00 0.09 0.00 0.00 57.88 57.86 1a3o h LEU 125 Cb 0.79 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 41.28 1a3o h LEU 125 CO 0.06 0.86 0.34 -0.78 0.09 0.00 0.00 178.44 179.01 1a3o h ASP 126 N 0.91 0.67 -0.61 -0.43 3.58 -0.77 -0.68 116.42 119.09 1a3o h ASP 126 Ca 0.20 -0.06 -0.02 0.00 0.42 0.00 0.00 57.03 57.56 1a3o h ASP 126 Cb 0.32 -0.17 -0.03 0.00 1.72 0.00 0.00 39.33 41.17 1a3o h ASP 126 CO -0.00 0.54 0.29 0.11 -2.88 0.00 0.00 179.24 177.30 1a3o h LYS 127 N 0.75 0.88 -0.22 0.28 1.57 -0.94 -1.02 116.57 117.88 1a3o h LYS 127 Ca 0.20 -0.13 -0.02 0.00 -1.87 0.00 0.00 60.65 58.83 1a3o h LYS 127 Cb -0.01 -0.16 -0.01 0.00 0.08 0.00 0.00 32.23 32.13 1a3o h LYS 127 CO -0.04 0.71 0.07 0.35 -0.57 0.00 0.00 179.45 179.96 1a3o h PHE 128 N 0.83 0.35 -0.24 -1.35 3.57 -0.69 0.10 116.94 119.52 1a3o h PHE 128 Ca 0.21 -0.04 -0.08 0.00 3.53 0.00 0.00 57.97 61.59 1a3o h PHE 128 Cb 0.12 -0.10 -0.01 0.00 2.79 0.00 0.00 35.95 38.74 1a3o h PHE 128 CO 0.00 0.42 -0.22 -0.07 -2.23 0.00 0.00 178.31 176.21 1a3o h LEU 129 N 0.18 0.42 -0.63 0.59 3.38 -0.99 0.40 115.31 118.66 1a3o h LEU 129 Ca 0.07 -0.13 -0.09 0.00 0.09 0.00 0.00 57.88 57.82 1a3o h LEU 129 Cb 0.24 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 40.85 1a3o h LEU 129 CO -0.00 0.65 0.03 0.00 0.09 0.00 0.00 178.44 179.21 1a3o h ALA 130 N 1.39 0.85 -0.42 1.53 0.00 -0.85 0.59 119.26 122.35 1a3o h ALA 130 Ca 0.06 -0.30 -0.04 0.00 0.00 0.00 0.00 54.91 54.63 1a3o h ALA 130 Cb 0.60 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.14 1a3o h ALA 130 CO 0.04 0.67 0.11 0.77 0.00 0.00 0.00 179.25 180.84 1a3o h SER 131 N 1.00 0.64 -0.40 0.00 0.02 -0.04 0.10 113.55 114.88 1a3o h SER 131 Ca 0.18 -0.22 0.03 0.00 -0.84 0.00 0.00 61.79 60.94 1a3o h SER 131 Cb 0.53 -0.17 -0.03 0.00 0.14 0.00 0.00 62.40 62.87 1a3o h SER 131 CO 0.03 0.69 0.20 0.58 -1.14 0.00 0.00 176.83 177.18 1a3o h VAL 132 N 0.55 0.97 -0.35 2.27 2.07 -0.75 -1.10 116.25 119.91 1a3o h VAL 132 Ca 0.13 -0.14 0.06 0.00 0.82 0.00 0.00 66.70 67.57 1a3o h VAL 132 Cb 0.30 0.54 -0.05 0.00 -1.52 0.00 0.00 31.29 30.56 1a3o h VAL 132 CO -0.00 0.07 0.05 0.28 0.02 0.00 0.00 177.57 177.99 1a3o h SER 133 N 0.40 -0.04 -0.47 0.57 0.02 -0.68 0.47 113.55 113.82 1a3o h SER 133 Ca 0.17 0.06 0.07 0.00 -0.84 0.00 0.00 61.79 61.25 1a3o h SER 133 Cb 0.08 0.10 -0.06 0.00 0.14 0.00 0.00 62.40 62.66 1a3o h SER 133 CO -0.12 0.02 0.14 0.74 -1.14 0.00 0.00 176.83 176.47 1a3o h THR 134 N 0.16 0.81 -0.38 -2.27 2.02 -0.67 -1.36 112.91 111.21 1a3o h THR 134 Ca 0.17 -0.10 0.02 0.00 0.77 0.00 0.00 66.41 67.26 1a3o h THR 134 Cb 0.20 0.49 -0.03 0.00 -1.74 0.00 0.00 68.15 67.07 1a3o h THR 134 CO -0.24 0.05 0.22 0.58 0.37 0.00 0.00 175.52 176.50 1a3o h VAL 135 N 0.30 1.03 0.00 3.16 2.07 -0.71 -1.14 116.25 120.95 1a3o h VAL 135 Ca 0.23 -0.15 -0.01 0.00 0.82 0.00 0.00 66.70 67.59 1a3o h VAL 135 Cb 0.26 0.55 -0.00 0.00 -1.52 0.00 0.00 31.29 30.57 1a3o h VAL 135 CO -0.25 0.08 -0.04 -0.07 0.02 0.00 0.00 177.57 177.31 1a3o h LEU 136 N 0.44 0.00 -2.22 2.57 3.38 -0.25 -1.82 115.31 117.42 1a3o h LEU 136 Ca 0.15 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.12 1a3o h LEU 136 Cb 0.02 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.77 1a3o h LEU 136 CO -0.08 0.04 0.00 0.35 0.09 0.00 0.00 178.44 178.84 1a3o n THR 137 N -3.45 0.48 0.28 0.22 -2.24 -0.57 -4.53 114.28 104.47 1a3o n THR 137 Ca -0.02 -0.74 0.15 0.00 -2.27 0.00 0.00 64.05 61.17 1a3o n THR 137 Cb 0.15 0.94 0.85 0.00 -2.10 0.00 0.00 70.33 70.16 1a3o n THR 137 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1a3o h SER 138 N 3.15 0.00 -0.52 3.42 4.64 -0.32 -2.38 113.55 121.54 1a3o h SER 138 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1a3o h SER 138 Cb 0.77 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.86 1a3o h SER 138 CO 0.00 0.06 0.00 0.29 -0.87 0.00 0.00 176.83 176.31 1a3o n LYS 139 N -3.60 3.07 0.04 4.77 5.02 -1.26 -4.62 118.16 121.58 1a3o n LYS 139 Ca -0.02 -2.52 0.02 0.00 -2.02 0.00 0.00 58.31 53.77 1a3o n LYS 139 Cb 0.17 -1.57 0.39 0.00 -0.02 0.00 0.00 35.03 34.00 1a3o n LYS 139 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 1a3o h TYR 140 N 3.15 0.43 0.00 2.13 -1.99 -1.74 -3.46 116.97 115.49 1a3o h TYR 140 Ca 0.00 -0.02 0.00 0.00 2.00 0.00 0.00 58.73 60.71 1a3o h TYR 140 Cb 1.06 -0.13 0.00 0.00 2.00 0.00 0.00 36.73 39.66 1a3o h TYR 140 CO 0.47 0.38 0.00 2.89 -0.00 0.00 0.00 178.16 181.90