#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1spe s LEU 2 N 0.00 4.03 1.03 1.34 1.02 -1.26 -5.10 118.68 119.74 1spe s LEU 2 Ca 0.00 1.19 -0.15 0.00 0.02 0.00 0.00 54.13 55.19 1spe s LEU 2 Cb 0.00 -4.00 0.20 0.00 0.02 0.00 0.00 46.19 42.41 1spe s LEU 2 CO 0.00 -0.23 1.13 -0.94 0.02 0.00 0.00 176.35 176.34 1spe s SER 3 N -2.49 2.46 0.18 2.29 1.04 -1.26 -4.89 113.70 111.04 1spe s SER 3 Ca 0.52 0.87 -0.03 0.00 0.48 0.00 0.00 55.95 57.80 1spe s SER 3 Cb -0.10 -1.34 0.08 0.00 0.10 0.00 0.00 66.02 64.76 1spe s SER 3 CO 0.21 -3.20 1.47 -0.08 0.98 0.00 0.00 173.24 172.62 1spe h GLU 4 N -1.94 0.49 -0.50 4.02 4.57 -1.99 -2.28 114.58 116.95 1spe h GLU 4 Ca -0.50 -0.35 0.07 0.00 -1.18 0.00 0.00 59.36 57.40 1spe h GLU 4 Cb 1.31 0.06 -0.06 0.00 -0.16 0.00 0.00 28.75 29.90 1spe h GLU 4 CO 0.51 0.97 0.16 0.78 -1.18 0.00 0.00 179.01 180.25 1spe h GLY 5 N 1.14 0.66 1.60 1.92 0.00 -1.99 -1.82 103.07 104.57 1spe h GLY 5 Ca -0.01 -0.08 -0.13 0.00 0.00 0.00 0.00 47.33 47.11 1spe h GLY 5 CO 0.11 -0.01 -0.43 0.83 0.00 0.00 0.00 176.54 177.04 1spe h GLU 6 N 0.32 0.44 -0.38 4.80 5.08 -1.86 -2.26 114.58 120.71 1spe h GLU 6 Ca 0.24 -0.23 -0.12 0.00 -1.00 0.00 0.00 59.36 58.26 1spe h GLU 6 Cb 0.28 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.52 1spe h GLU 6 CO -0.27 0.79 -0.23 -1.49 -1.00 0.00 0.00 179.01 176.81 1spe h TRP 7 N 0.36 0.87 -0.38 4.33 4.06 -1.40 -2.53 115.95 121.26 1spe h TRP 7 Ca 0.03 -0.20 0.01 0.00 2.06 0.00 0.00 58.89 60.79 1spe h TRP 7 Cb 0.90 -0.21 -0.02 0.00 -1.00 0.00 0.00 29.16 28.83 1spe h TRP 7 CO 0.03 0.92 0.24 0.37 -3.56 0.00 0.00 178.44 176.44 1spe h GLN 8 N 0.67 0.47 -0.63 0.49 4.15 -1.02 -1.18 115.11 118.06 1spe h GLN 8 Ca 0.09 -0.03 0.11 0.00 0.77 0.00 0.00 58.65 59.59 1spe h GLN 8 Cb 0.74 -0.11 -0.08 0.00 0.21 0.00 0.00 27.48 28.25 1spe h GLN 8 CO 0.06 0.31 0.22 -0.07 -1.93 0.00 0.00 178.83 177.42 1spe h LEU 9 N 0.48 0.19 -0.21 -2.39 3.38 -1.15 0.11 115.31 115.71 1spe h LEU 9 Ca 0.14 0.09 -0.06 0.00 0.09 0.00 0.00 57.88 58.15 1spe h LEU 9 Cb -0.03 0.08 -0.01 0.00 0.09 0.00 0.00 40.66 40.80 1spe h LEU 9 CO -0.05 0.10 -0.08 0.58 0.09 0.00 0.00 178.44 179.08 1spe h VAL 10 N 0.38 1.30 0.00 1.22 2.07 -1.06 -2.51 116.25 117.65 1spe h VAL 10 Ca 0.33 -1.12 -0.09 0.00 0.82 0.00 0.00 66.70 66.63 1spe h VAL 10 Cb 0.44 1.60 -0.01 0.00 -1.52 0.00 0.00 31.29 31.80 1spe h VAL 10 CO -0.34 0.34 -0.45 -0.07 0.02 0.00 0.00 177.57 177.07 1spe h LEU 11 N 0.14 0.00 -0.66 2.57 3.38 -1.15 0.14 115.31 119.73 1spe h LEU 11 Ca 0.05 0.00 -0.14 0.00 0.09 0.00 0.00 57.88 57.88 1spe h LEU 11 Cb 0.56 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.30 1spe h LEU 11 CO 0.03 0.45 -0.48 -0.74 0.09 0.00 0.00 178.44 177.79 1spe h HIS 12 N 0.00 0.56 0.04 1.13 2.76 -0.96 0.36 115.15 119.05 1spe h HIS 12 Ca -0.00 -0.18 -0.23 0.00 -2.20 0.00 0.00 60.37 57.76 1spe h HIS 12 Cb 1.26 -0.11 -0.01 0.00 1.55 0.00 0.00 27.41 30.10 1spe h HIS 12 CO 0.00 0.86 -1.01 -0.24 -1.30 0.00 0.00 177.93 176.24 1spe h VAL 13 N 0.37 1.50 -0.13 5.26 3.04 -0.96 -3.19 116.25 122.13 1spe h VAL 13 Ca 0.02 -2.79 -0.06 0.00 -1.01 0.00 0.00 66.70 62.86 1spe h VAL 13 Cb 0.98 2.63 -0.01 0.00 -2.01 0.00 0.00 31.29 32.88 1spe h VAL 13 CO 0.09 0.81 -0.21 -0.25 -1.01 0.00 0.00 177.57 177.00 1spe h TRP 14 N 0.11 0.24 0.00 3.17 2.91 -0.32 -1.06 115.95 121.00 1spe h TRP 14 Ca -0.07 -0.04 0.00 0.00 1.13 0.00 0.00 58.89 59.91 1spe h TRP 14 Cb 1.68 -0.06 0.00 0.00 -0.51 0.00 0.00 29.16 30.26 1spe h TRP 14 CO 0.04 0.43 0.00 0.00 -1.03 0.00 0.00 178.44 177.88 1spe n ALA 15 N -2.48 1.14 -0.00 2.65 0.00 0.08 -0.39 120.51 121.50 1spe n ALA 15 Ca -0.01 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.45 1spe n ALA 15 Cb 0.33 -0.99 -0.04 0.00 0.00 0.00 0.00 19.45 18.75 1spe n ALA 15 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1spe n LYS 16 N -1.35 0.50 -0.03 0.00 5.02 -0.43 -3.89 118.16 117.98 1spe n LYS 16 Ca 0.00 -0.04 -0.00 0.00 -2.02 0.00 0.00 58.31 56.25 1spe n LYS 16 Cb 0.00 -1.11 0.28 0.00 -0.02 0.00 0.00 35.03 34.18 1spe n LYS 16 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1spe h VAL 17 N 0.00 1.20 0.00 -0.18 2.07 -0.96 -2.16 116.25 116.21 1spe h VAL 17 Ca -0.01 -0.74 -0.00 0.00 0.82 0.00 0.00 66.70 66.76 1spe h VAL 17 Cb 0.33 0.84 -0.00 0.00 -1.52 0.00 0.00 31.29 30.94 1spe h VAL 17 CO 0.00 0.26 -0.02 -0.08 0.02 0.00 0.00 177.57 177.76 1spe h GLU 18 N 0.58 0.00 -0.46 1.57 4.81 -0.88 -2.85 114.58 117.35 1spe h GLU 18 Ca 0.13 0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 59.34 1spe h GLU 18 Cb 0.29 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.65 1spe h GLU 18 CO 0.00 0.02 0.20 0.00 -0.73 0.00 0.00 179.01 178.50 1spe h ALA 19 N 1.98 0.60 -2.73 2.92 0.00 -1.50 -3.35 119.26 117.18 1spe h ALA 19 Ca -0.00 -0.13 -0.60 0.00 0.00 0.00 0.00 54.91 54.18 1spe h ALA 19 Cb 0.46 -0.18 -0.39 0.00 0.00 0.00 0.00 17.79 17.67 1spe h ALA 19 CO 0.00 0.18 -0.81 0.34 0.00 0.00 0.00 179.25 178.97 1spe s ASP 20 N -5.89 3.04 0.21 0.00 2.15 -1.09 -5.00 116.67 110.09 1spe s ASP 20 Ca -0.13 -2.72 -0.08 0.00 0.43 0.00 0.00 52.55 50.05 1spe s ASP 20 Cb 0.11 -0.77 0.15 0.00 -0.30 0.00 0.00 42.92 42.11 1spe s ASP 20 CO 0.76 -0.24 1.74 0.58 -0.17 0.00 0.00 175.17 177.84 1spe h VAL 21 N 4.96 1.26 0.01 1.11 2.07 -1.66 -2.53 116.25 121.47 1spe h VAL 21 Ca 0.09 -0.93 -0.22 0.00 0.82 0.00 0.00 66.70 66.47 1spe h VAL 21 Cb 0.92 0.46 -0.03 0.00 -1.52 0.00 0.00 31.29 31.12 1spe h VAL 21 CO 0.42 0.36 -1.05 0.00 0.02 0.00 0.00 177.57 177.32 1spe h ALA 22 N 1.13 0.35 -0.27 1.67 0.00 -1.91 0.15 119.26 120.37 1spe h ALA 22 Ca 0.24 -0.93 -0.09 0.00 0.00 0.00 0.00 54.91 54.13 1spe h ALA 22 Cb 0.32 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1spe h ALA 22 CO -0.01 1.24 -0.17 0.78 0.00 0.00 0.00 179.25 181.09 1spe h GLY 23 N 2.90 0.65 0.92 0.00 0.00 -1.90 -1.93 103.07 103.71 1spe h GLY 23 Ca -0.03 -0.61 -0.02 0.00 0.00 0.00 0.00 47.33 46.67 1spe h GLY 23 CO 0.13 0.55 0.13 0.45 0.00 0.00 0.00 176.54 177.80 1spe h HIS 24 N 0.33 0.50 -0.83 5.60 3.86 -1.32 -2.18 115.15 121.12 1spe h HIS 24 Ca 0.06 -0.04 0.06 0.00 -1.16 0.00 0.00 60.37 59.28 1spe h HIS 24 Cb 0.70 -0.15 -0.06 0.00 1.06 0.00 0.00 27.41 28.97 1spe h HIS 24 CO 0.07 0.48 0.51 0.78 0.86 0.00 0.00 177.93 180.63 1spe h GLY 25 N 0.38 1.24 1.14 2.45 0.00 -0.54 -1.20 103.07 106.54 1spe h GLY 25 Ca 0.11 -0.37 -0.21 0.00 0.00 0.00 0.00 47.33 46.86 1spe h GLY 25 CO -0.01 0.26 -0.68 -1.61 0.00 0.00 0.00 176.54 174.50 1spe h GLN 26 N 0.95 0.81 -0.89 4.80 4.15 -1.14 -2.07 115.11 121.72 1spe h GLN 26 Ca 0.36 -0.61 -0.01 0.00 0.77 0.00 0.00 58.65 59.16 1spe h GLN 26 Cb 0.14 0.11 -0.04 0.00 0.21 0.00 0.00 27.48 27.90 1spe h GLN 26 CO -0.16 1.22 0.51 -0.44 -1.93 0.00 0.00 178.83 178.03 1spe h ASP 27 N 0.55 1.09 -0.16 -0.69 3.32 -1.05 -2.50 116.42 116.98 1spe h ASP 27 Ca -0.03 -0.08 -0.02 0.00 0.02 0.00 0.00 57.03 56.91 1spe h ASP 27 Cb 1.31 -0.28 -0.01 0.00 0.22 0.00 0.00 39.33 40.58 1spe h ASP 27 CO 0.14 0.85 0.01 0.40 -1.72 0.00 0.00 179.24 178.93 1spe h ILE 28 N 1.23 1.24 -0.12 0.35 2.04 -0.83 -0.11 117.51 121.31 1spe h ILE 28 Ca 0.32 -0.80 -0.16 0.00 1.00 0.00 0.00 64.86 65.21 1spe h ILE 28 Cb -0.01 1.47 -0.01 0.00 -0.74 0.00 0.00 36.82 37.52 1spe h ILE 28 CO -0.06 0.24 -0.61 -0.07 0.00 0.00 0.00 178.15 177.65 1spe h LEU 29 N 0.03 0.47 -0.10 1.44 3.38 -1.37 0.11 115.31 119.27 1spe h LEU 29 Ca 0.05 -0.27 -0.01 0.00 0.09 0.00 0.00 57.88 57.74 1spe h LEU 29 Cb 0.35 -0.14 -0.00 0.00 0.09 0.00 0.00 40.66 40.96 1spe h LEU 29 CO 0.01 0.96 0.02 0.40 0.09 0.00 0.00 178.44 179.92 1spe h ILE 30 N 0.31 1.21 -0.65 1.22 2.04 -1.35 0.35 117.51 120.64 1spe h ILE 30 Ca -0.01 -0.66 0.13 0.00 1.00 0.00 0.00 64.86 65.33 1spe h ILE 30 Cb 1.14 1.46 -0.12 0.00 -0.74 0.00 0.00 36.82 38.56 1spe h ILE 30 CO 0.11 0.19 -0.14 -0.09 0.00 0.00 0.00 178.15 178.21 1spe h ARG 31 N -0.06 0.01 -0.53 2.37 1.12 -0.83 0.12 114.38 116.57 1spe h ARG 31 Ca 0.03 -0.00 -0.01 0.00 -1.11 0.00 0.00 59.98 58.89 1spe h ARG 31 Cb 0.28 -0.00 -0.03 0.00 -0.01 0.00 0.00 29.97 30.21 1spe h ARG 31 CO 0.00 0.01 0.30 1.25 -3.11 0.00 0.00 179.97 178.41 1spe h LEU 32 N 0.01 0.66 -0.81 3.80 5.85 0.10 -1.88 115.31 123.04 1spe h LEU 32 Ca 0.32 -0.09 -0.12 0.00 0.84 0.00 0.00 57.88 58.83 1spe h LEU 32 Cb 0.49 -0.17 -0.01 0.00 0.37 0.00 0.00 40.66 41.35 1spe h LEU 32 CO -0.66 0.55 -0.45 -0.26 -0.34 0.00 0.00 178.44 177.28 1spe h PHE 33 N 0.71 0.39 0.25 1.25 0.04 0.37 -0.49 116.94 119.45 1spe h PHE 33 Ca 0.19 -0.12 -0.34 0.00 2.80 0.00 0.00 57.97 60.51 1spe h PHE 33 Cb 0.04 -0.08 0.04 0.00 2.20 0.00 0.00 35.95 38.14 1spe h PHE 33 CO -0.02 0.72 -1.48 0.87 -0.60 0.00 0.00 178.31 177.80 1spe h LYS 34 N 0.26 0.52 -0.19 1.51 1.79 -0.70 -2.99 116.57 116.77 1spe h LYS 34 Ca 0.02 -0.89 -0.17 0.00 -2.18 0.00 0.00 60.65 57.43 1spe h LYS 34 Cb 0.90 0.33 -0.00 0.00 -1.58 0.00 0.00 32.23 31.88 1spe h LYS 34 CO 0.07 1.43 -0.57 0.77 -1.08 0.00 0.00 179.45 180.07 1spe h SER 35 N 0.14 0.68 -2.99 0.86 0.02 -1.26 -3.37 113.55 107.63 1spe h SER 35 Ca -0.25 -0.37 -0.60 0.00 -0.84 0.00 0.00 61.79 59.72 1spe h SER 35 Cb 2.16 -0.19 -0.40 0.00 0.14 0.00 0.00 62.40 64.11 1spe h SER 35 CO 0.27 1.10 -0.79 -1.00 -1.14 0.00 0.00 176.83 175.27 1spe s HIS 36 N -3.99 1.79 0.48 3.45 3.76 -0.20 -4.99 115.29 115.59 1spe s HIS 36 Ca -0.08 -2.42 0.14 0.00 -0.15 0.00 0.00 55.06 52.55 1spe s HIS 36 Cb 0.11 -1.60 1.11 0.00 1.11 0.00 0.00 32.58 33.31 1spe s HIS 36 CO 0.85 -0.76 2.09 -1.35 -0.85 0.00 0.00 174.74 174.71 1spe h PRO 37 N 6.27 0.12 0.00 8.40 0.11 -1.70 0.34 132.00 145.55 1spe h PRO 37 Ca 0.10 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 66.20 1spe h PRO 37 Cb 0.90 -0.03 0.00 0.00 0.11 0.00 0.00 31.00 31.99 1spe h PRO 37 CO 0.45 0.13 0.22 1.05 -0.21 0.00 0.00 178.00 179.64 1spe h GLU 38 N 0.12 0.00 0.00 1.05 9.09 -1.93 0.18 114.58 123.09 1spe h GLU 38 Ca 0.03 0.00 -0.06 0.00 0.05 0.00 0.00 59.36 59.38 1spe h GLU 38 Cb 0.07 0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 27.17 1spe h GLU 38 CO -0.00 0.00 -0.30 1.79 0.05 0.00 0.00 179.01 180.55 1spe h THR 39 N 0.00 0.68 0.00 -1.06 1.35 -1.25 -3.16 112.91 109.47 1spe h THR 39 Ca 0.00 -1.39 -0.09 0.00 -0.55 0.00 0.00 66.41 64.38 1spe h THR 39 Cb 0.43 1.91 -0.01 0.00 -1.73 0.00 0.00 68.15 68.75 1spe h THR 39 CO 0.00 0.30 -0.41 0.25 -0.25 0.00 0.00 175.52 175.41 1spe h LEU 40 N 0.00 0.00 -1.47 3.87 5.85 -1.13 -2.22 115.31 120.20 1spe h LEU 40 Ca -0.00 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.72 1spe h LEU 40 Cb 0.89 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.92 1spe h LEU 40 CO 0.04 0.41 0.00 -0.33 -0.34 0.00 0.00 178.44 178.22 1spe h GLU 41 N 0.00 0.00 0.00 1.25 4.39 -1.65 -1.34 114.58 117.23 1spe h GLU 41 Ca -0.00 0.00 -0.11 0.00 0.34 0.00 0.00 59.36 59.59 1spe h GLU 41 Cb 0.91 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.55 1spe h GLU 41 CO 0.05 0.00 -0.51 0.87 -1.16 0.00 0.00 179.01 178.26 1spe h LYS 42 N 0.00 0.00 -4.38 2.33 1.79 -1.58 -3.41 116.57 111.32 1spe h LYS 42 Ca 0.00 0.00 -0.73 0.00 -2.18 0.00 0.00 60.65 57.74 1spe h LYS 42 Cb 0.07 0.00 -0.26 0.00 -1.58 0.00 0.00 32.23 30.45 1spe h LYS 42 CO 0.00 0.51 -0.41 -0.06 -1.08 0.00 0.00 179.45 178.41 1spe s PHE 43 N -3.28 3.31 0.51 -1.35 0.40 -0.51 -4.92 117.98 112.14 1spe s PHE 43 Ca 0.01 -1.37 0.23 0.00 -0.60 0.00 0.00 56.93 55.20 1spe s PHE 43 Cb 0.10 -3.11 1.32 0.00 0.51 0.00 0.00 43.02 41.84 1spe s PHE 43 CO 0.73 -0.85 1.97 -0.44 0.70 0.00 0.00 175.22 177.32 1spe h ASP 44 N 8.53 0.09 0.89 1.36 3.32 -1.81 -1.99 116.42 126.82 1spe h ASP 44 Ca -0.25 0.01 -0.03 0.00 0.02 0.00 0.00 57.03 56.78 1spe h ASP 44 Cb 1.09 -0.01 -0.00 0.00 0.22 0.00 0.00 39.33 40.62 1spe h ASP 44 CO 0.82 0.05 -0.14 0.08 -1.72 0.00 0.00 179.24 178.32 1spe h ARG 45 N 0.10 0.00 -0.09 3.56 0.11 -1.92 -3.13 114.38 113.00 1spe h ARG 45 Ca 0.29 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.37 1spe h ARG 45 Cb 1.01 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.09 1spe h ARG 45 CO -0.03 0.14 0.00 1.19 0.10 0.00 0.00 179.97 181.37 1spe n PHE 46 N -3.32 0.11 0.20 4.08 3.72 -0.78 -4.56 117.46 116.92 1spe n PHE 46 Ca 0.00 -0.13 0.09 0.00 -0.05 0.00 0.00 57.45 57.37 1spe n PHE 46 Cb 0.37 -0.01 0.63 0.00 -0.94 0.00 0.00 39.48 39.53 1spe n PHE 46 CO 0.00 0.00 0.00 0.87 -0.05 0.00 0.00 176.76 177.58 1spe h LYS 47 N 2.05 0.05 0.00 -1.08 1.79 -1.42 -2.08 116.57 115.89 1spe h LYS 47 Ca 0.00 -0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.46 1spe h LYS 47 Cb 0.51 -0.01 -0.00 0.00 -1.58 0.00 0.00 32.23 31.15 1spe h LYS 47 CO 0.00 0.03 -0.05 1.12 -1.08 0.00 0.00 179.45 179.47 1spe h HIS 48 N 0.05 0.00 -3.20 -1.35 2.07 -1.80 -3.43 115.15 107.48 1spe h HIS 48 Ca 0.05 0.00 -0.53 0.00 -2.85 0.00 0.00 60.37 57.04 1spe h HIS 48 Cb 0.12 0.00 0.01 0.00 2.57 0.00 0.00 27.41 30.11 1spe h HIS 48 CO -0.00 0.05 0.60 -0.51 -3.07 0.00 0.00 177.93 175.01 1spe s LEU 49 N -6.51 4.39 0.00 6.12 1.43 -0.78 -4.86 118.68 118.46 1spe s LEU 49 Ca -0.01 2.14 0.00 0.00 -1.03 0.00 0.00 54.13 55.23 1spe s LEU 49 Cb 0.11 -3.59 0.00 0.00 0.03 0.00 0.00 46.19 42.74 1spe s LEU 49 CO 0.53 -0.50 0.00 0.29 0.23 0.00 0.00 176.35 176.90 1spe n LYS 50 N 3.63 3.29 -4.34 1.70 5.02 -1.26 -5.03 118.16 121.17 1spe n LYS 50 Ca 0.09 0.00 -0.18 0.00 -2.02 0.00 0.00 58.31 56.20 1spe n LYS 50 Cb 0.45 -0.53 -0.10 0.00 -0.02 0.00 0.00 35.03 34.83 1spe n LYS 50 CO 0.00 0.00 0.00 0.95 -0.52 0.00 0.00 177.40 177.83 1spe s THR 51 N -0.68 1.28 0.17 -0.18 -4.23 -1.26 -5.04 115.64 105.69 1spe s THR 51 Ca 0.00 -2.08 -0.08 0.00 -1.18 0.00 0.00 61.69 58.35 1spe s THR 51 Cb 0.00 -2.25 -0.03 0.00 1.34 0.00 0.00 72.50 71.56 1spe s THR 51 CO 0.00 -0.42 1.51 -0.08 -0.54 0.00 0.00 174.62 175.09 1spe h GLU 52 N 2.49 0.84 -0.76 3.99 4.81 -1.99 -1.73 114.58 122.24 1spe h GLU 52 Ca -0.38 -0.44 0.07 0.00 -0.13 0.00 0.00 59.36 58.47 1spe h GLU 52 Cb 1.22 0.01 -0.06 0.00 0.63 0.00 0.00 28.75 30.55 1spe h GLU 52 CO 0.65 1.08 0.44 0.00 -0.73 0.00 0.00 179.01 180.44 1spe h ALA 53 N 0.87 1.03 -0.70 2.92 0.00 -1.99 -0.04 119.26 121.35 1spe h ALA 53 Ca 0.06 0.01 0.08 0.00 0.00 0.00 0.00 54.91 55.06 1spe h ALA 53 Cb 0.96 -0.16 -0.06 0.00 0.00 0.00 0.00 17.79 18.53 1spe h ALA 53 CO 0.09 0.13 0.36 0.93 0.00 0.00 0.00 179.25 180.76 1spe h GLU 54 N 0.79 0.62 -0.22 0.00 5.08 -1.83 -1.85 114.58 117.17 1spe h GLU 54 Ca 0.34 -0.04 -0.01 0.00 -1.00 0.00 0.00 59.36 58.66 1spe h GLU 54 Cb 0.21 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.31 1spe h GLU 54 CO -0.19 0.41 0.11 0.52 -1.00 0.00 0.00 179.01 178.86 1spe h MET 55 N 0.64 0.32 0.00 2.33 2.86 -0.78 -2.00 114.93 118.29 1spe h MET 55 Ca 0.33 -0.04 -0.00 0.00 -2.06 0.00 0.00 59.70 57.93 1spe h MET 55 Cb 0.30 -0.06 -0.00 0.00 0.06 0.00 0.00 31.60 31.90 1spe h MET 55 CO -0.23 0.31 -0.00 0.87 1.06 0.00 0.00 176.91 178.92 1spe h LYS 56 N 0.24 0.00 0.05 1.72 1.57 -0.72 -2.97 116.57 116.46 1spe h LYS 56 Ca 0.08 0.00 -0.29 0.00 -1.87 0.00 0.00 60.65 58.57 1spe h LYS 56 Cb 0.10 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.37 1spe h LYS 56 CO -0.01 0.00 -1.58 0.00 -0.57 0.00 0.00 179.45 177.29 1spe h ALA 57 N 2.00 0.53 -1.85 3.86 0.00 -0.64 -3.46 119.26 119.70 1spe h ALA 57 Ca -0.00 -1.27 -0.62 0.00 0.00 0.00 0.00 54.91 53.02 1spe h ALA 57 Cb 0.23 0.35 0.01 0.00 0.00 0.00 0.00 17.79 18.38 1spe h ALA 57 CO 0.00 1.38 1.22 0.45 0.00 0.00 0.00 179.25 182.31 1spe n SER 58 N -3.25 3.19 0.18 0.00 2.88 -0.89 -4.86 113.62 110.87 1spe n SER 58 Ca -0.16 0.75 0.06 0.00 -1.33 0.00 0.00 58.87 58.19 1spe n SER 58 Cb 1.03 -1.38 0.25 0.00 -0.75 0.00 0.00 64.21 63.36 1spe n SER 58 CO 0.00 0.00 0.00 -0.08 -1.23 0.00 0.00 175.04 173.73 1spe h GLU 59 N 10.75 0.00 0.02 -1.46 4.57 -1.89 -2.87 114.58 123.69 1spe h GLU 59 Ca -0.43 0.00 -0.00 0.00 -1.18 0.00 0.00 59.36 57.74 1spe h GLU 59 Cb 1.28 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.87 1spe h GLU 59 CO 0.96 0.35 -0.01 0.22 -1.18 0.00 0.00 179.01 179.36 1spe h ASP 60 N 0.00 -0.02 -0.47 1.04 3.58 -1.96 -2.40 116.42 116.19 1spe h ASP 60 Ca -0.00 -0.38 0.09 0.00 0.42 0.00 0.00 57.03 57.16 1spe h ASP 60 Cb 1.03 0.00 -0.09 0.00 1.72 0.00 0.00 39.33 42.00 1spe h ASP 60 CO 0.05 0.37 -0.11 0.25 -2.88 0.00 0.00 179.24 176.92 1spe h LEU 61 N -0.41 -0.41 -2.36 2.28 5.85 -1.89 -0.91 115.31 117.46 1spe h LEU 61 Ca -0.00 0.14 0.01 0.00 0.84 0.00 0.00 57.88 58.87 1spe h LEU 61 Cb 0.39 0.28 -0.00 0.00 0.37 0.00 0.00 40.66 41.70 1spe h LEU 61 CO 0.00 -0.15 0.05 0.50 -0.34 0.00 0.00 178.44 178.51 1spe h LYS 62 N 0.01 0.00 0.08 1.25 3.64 -1.26 -0.66 116.57 119.63 1spe h LYS 62 Ca 0.23 0.00 -0.28 0.00 -1.27 0.00 0.00 60.65 59.32 1spe h LYS 62 Cb 0.35 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.15 1spe h LYS 62 CO -0.48 0.00 -1.43 -0.22 -2.27 0.00 0.00 179.45 175.05 1spe h LYS 63 N 0.00 0.17 -0.26 1.90 3.64 -0.72 -2.26 116.57 119.04 1spe h LYS 63 Ca 0.02 -0.30 -0.14 0.00 -1.27 0.00 0.00 60.65 58.97 1spe h LYS 63 Cb 0.12 0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 32.04 1spe h LYS 63 CO -0.00 1.03 -0.41 0.45 -2.27 0.00 0.00 179.45 178.25 1spe h HIS 64 N 0.05 0.75 -0.22 1.91 3.86 -0.18 -2.60 115.15 118.71 1spe h HIS 64 Ca -0.20 -0.22 0.05 0.00 -1.16 0.00 0.00 60.37 58.84 1spe h HIS 64 Cb 1.97 -0.16 -0.05 0.00 1.06 0.00 0.00 27.41 30.23 1spe h HIS 64 CO 0.04 0.93 -0.07 0.78 0.86 0.00 0.00 177.93 180.47 1spe h GLY 65 N 1.01 0.13 1.04 2.45 0.00 -0.97 -1.57 103.07 105.16 1spe h GLY 65 Ca 0.04 0.10 0.07 0.00 0.00 0.00 0.00 47.33 47.54 1spe h GLY 65 CO 0.08 -0.10 0.47 -2.08 0.00 0.00 0.00 176.54 174.91 1spe h VAL 66 N -0.03 1.00 0.03 4.60 2.07 -1.21 -1.84 116.25 120.87 1spe h VAL 66 Ca 0.11 -0.24 -0.00 0.00 0.82 0.00 0.00 66.70 67.39 1spe h VAL 66 Cb 0.20 0.23 0.00 0.00 -1.52 0.00 0.00 31.29 30.20 1spe h VAL 66 CO -0.24 0.13 -0.01 0.74 0.02 0.00 0.00 177.57 178.20 1spe h THR 67 N 0.71 1.20 -0.83 2.57 2.02 -1.28 0.03 112.91 117.33 1spe h THR 67 Ca 0.31 -0.74 0.00 0.00 0.77 0.00 0.00 66.41 66.76 1spe h THR 67 Cb 0.29 1.70 -0.04 0.00 -1.74 0.00 0.00 68.15 68.36 1spe h THR 67 CO -0.10 0.19 0.53 0.58 0.37 0.00 0.00 175.52 177.09 1spe h VAL 68 N -0.36 1.22 0.06 3.16 2.07 -1.04 -1.95 116.25 119.42 1spe h VAL 68 Ca -0.00 -0.43 -0.26 0.00 0.82 0.00 0.00 66.70 66.82 1spe h VAL 68 Cb 0.34 0.01 -0.02 0.00 -1.52 0.00 0.00 31.29 30.10 1spe h VAL 68 CO 0.01 0.22 -1.26 -0.07 0.02 0.00 0.00 177.57 176.49 1spe h LEU 69 N 1.14 0.21 -0.79 2.57 3.38 -1.14 0.37 115.31 121.04 1spe h LEU 69 Ca 0.30 -0.25 -0.09 0.00 0.09 0.00 0.00 57.88 57.93 1spe h LEU 69 Cb -0.10 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 40.56 1spe h LEU 69 CO -0.06 1.21 -0.09 0.74 0.09 0.00 0.00 178.44 180.32 1spe h THR 70 N 0.04 1.26 -0.09 0.22 2.02 -0.91 -0.52 112.91 114.93 1spe h THR 70 Ca -0.13 -1.16 -0.02 0.00 0.77 0.00 0.00 66.41 65.88 1spe h THR 70 Cb 1.91 1.01 -0.00 0.00 -1.74 0.00 0.00 68.15 69.33 1spe h THR 70 CO 0.15 0.40 -0.01 0.00 0.37 0.00 0.00 175.52 176.43 1spe h ALA 71 N 1.16 0.12 -0.63 6.16 0.00 -1.14 -2.72 119.26 122.21 1spe h ALA 71 Ca 0.13 -0.20 0.03 0.00 0.00 0.00 0.00 54.91 54.86 1spe h ALA 71 Cb 0.58 -0.03 -0.04 0.00 0.00 0.00 0.00 17.79 18.30 1spe h ALA 71 CO 0.04 -0.17 0.39 1.25 0.00 0.00 0.00 179.25 180.76 1spe h LEU 72 N -0.16 0.64 -1.20 0.00 5.85 -0.85 -1.64 115.31 117.95 1spe h LEU 72 Ca 0.02 0.00 0.01 0.00 0.84 0.00 0.00 57.88 58.76 1spe h LEU 72 Cb 0.40 -0.14 -0.04 0.00 0.37 0.00 0.00 40.66 41.25 1spe h LEU 72 CO 0.01 0.44 0.54 1.23 -0.34 0.00 0.00 178.44 180.32 1spe h GLY 73 N 0.76 1.16 1.72 3.75 0.00 -1.03 -0.06 103.07 109.37 1spe h GLY 73 Ca 0.25 -0.42 -0.11 0.00 0.00 0.00 0.00 47.33 47.05 1spe h GLY 73 CO -0.10 0.40 -0.40 0.00 0.00 0.00 0.00 176.54 176.45 1spe h ALA 74 N 1.50 1.07 -0.09 3.60 0.00 -0.98 -2.01 119.26 122.33 1spe h ALA 74 Ca 0.31 -0.41 -0.21 0.00 0.00 0.00 0.00 54.91 54.60 1spe h ALA 74 Cb -0.09 -0.10 0.01 0.00 0.00 0.00 0.00 17.79 17.62 1spe h ALA 74 CO -0.07 0.59 -0.74 0.82 0.00 0.00 0.00 179.25 179.85 1spe h ILE 75 N 0.26 1.31 -0.51 0.00 2.04 -0.69 -3.24 117.51 116.69 1spe h ILE 75 Ca 0.03 -2.00 -0.06 0.00 1.00 0.00 0.00 64.86 63.83 1spe h ILE 75 Cb 0.82 2.18 -0.02 0.00 -0.74 0.00 0.00 36.82 39.05 1spe h ILE 75 CO 0.06 0.62 0.08 -0.07 0.00 0.00 0.00 178.15 178.85 1spe h LEU 76 N 0.34 0.74 -0.07 1.44 3.38 -0.85 -2.46 115.31 117.83 1spe h LEU 76 Ca -0.07 -0.14 0.00 0.00 0.09 0.00 0.00 57.88 57.76 1spe h LEU 76 Cb 1.39 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 41.94 1spe h LEU 76 CO 0.15 0.76 0.00 0.29 0.09 0.00 0.00 178.44 179.73 1spe n LYS 77 N -4.26 0.05 -0.35 1.13 5.02 -0.79 -1.66 118.16 117.31 1spe n LYS 77 Ca 0.03 0.15 0.03 0.00 -2.02 0.00 0.00 58.31 56.50 1spe n LYS 77 Cb 0.25 -1.57 0.16 0.00 -0.02 0.00 0.00 35.03 33.84 1spe n LYS 77 CO 0.00 0.00 0.00 1.17 -0.52 0.00 0.00 177.40 178.05 1spe n LYS 78 N -1.66 2.51 -0.72 1.97 3.00 -0.93 -4.92 118.16 117.41 1spe n LYS 78 Ca 0.05 -1.22 0.00 0.00 -0.00 0.00 0.00 58.31 57.14 1spe n LYS 78 Cb 0.28 -1.80 0.00 0.00 0.00 0.00 0.00 35.03 33.51 1spe n LYS 78 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.40 179.03 1spe n LYS 79 N 0.24 0.00 0.00 1.64 5.02 -0.66 -1.16 118.16 123.24 1spe n LYS 79 Ca 0.11 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.40 1spe n LYS 79 Cb 0.62 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.63 1spe n LYS 79 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1spe n GLY 80 N 0.02 1.21 2.80 0.72 0.00 -1.26 -4.82 105.19 103.86 1spe n GLY 80 Ca 0.00 -0.01 -0.41 0.00 0.00 0.00 0.00 46.02 45.60 1spe n GLY 80 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 173.32 170.93 1spe n HIS 81 N 0.00 2.78 -1.27 1.61 1.44 -0.31 -4.54 115.22 114.93 1spe n HIS 81 Ca 0.00 -2.56 0.06 0.00 -2.01 0.00 0.00 57.72 53.21 1spe n HIS 81 Cb 0.00 -2.23 0.19 0.00 0.12 0.00 0.00 29.99 28.06 1spe n HIS 81 CO 0.00 0.00 0.00 -2.39 -2.81 0.00 0.00 176.34 171.14 1spe n HIS 82 N 6.17 0.31 0.23 -1.40 1.44 -1.26 -4.75 115.22 115.96 1spe n HIS 82 Ca 0.53 -1.22 0.09 0.00 -2.01 0.00 0.00 57.72 55.12 1spe n HIS 82 Cb 0.36 -0.26 0.53 0.00 0.12 0.00 0.00 29.99 30.75 1spe n HIS 82 CO 0.00 0.00 0.00 1.05 -2.81 0.00 0.00 176.34 174.58 1spe h GLU 83 N 0.71 0.00 -0.54 -1.40 9.09 -1.96 -1.86 114.58 118.63 1spe h GLU 83 Ca 0.03 0.00 -0.08 0.00 0.05 0.00 0.00 59.36 59.36 1spe h GLU 83 Cb 1.17 0.00 -0.02 0.00 -1.65 0.00 0.00 28.75 28.25 1spe h GLU 83 CO 0.09 0.23 0.01 0.00 0.05 0.00 0.00 179.01 179.39 1spe h ALA 84 N 1.77 0.72 0.00 1.06 0.00 -1.99 -2.68 119.26 118.15 1spe h ALA 84 Ca -0.00 -0.29 -0.03 0.00 0.00 0.00 0.00 54.91 54.58 1spe h ALA 84 Cb 0.59 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 1spe h ALA 84 CO 0.03 0.54 -0.67 0.93 0.00 0.00 0.00 179.25 180.07 1spe h GLU 85 N 0.82 0.00 0.20 0.00 3.07 -1.90 -3.36 114.58 113.41 1spe h GLU 85 Ca 0.15 0.00 -0.35 0.00 -0.50 0.00 0.00 59.36 58.66 1spe h GLU 85 Cb 0.52 0.00 0.02 0.00 -0.84 0.00 0.00 28.75 28.45 1spe h GLU 85 CO 0.03 0.09 -1.70 1.25 -1.40 0.00 0.00 179.01 177.28 1spe h LEU 86 N 0.00 0.67 -0.49 1.33 6.46 -1.16 -3.39 115.31 118.73 1spe h LEU 86 Ca -0.02 -0.94 -0.03 0.00 -0.12 0.00 0.00 57.88 56.78 1spe h LEU 86 Cb 1.12 -0.22 -0.02 0.00 -0.73 0.00 0.00 40.66 40.81 1spe h LEU 86 CO 0.01 1.78 0.20 0.50 -0.62 0.00 0.00 178.44 180.31 1spe h LYS 87 N 0.11 0.73 -0.68 1.25 3.64 -1.63 -1.54 116.57 118.45 1spe h LYS 87 Ca -0.33 -0.13 -0.07 0.00 -1.27 0.00 0.00 60.65 58.85 1spe h LYS 87 Cb 2.11 -0.12 -0.03 0.00 -0.41 0.00 0.00 32.23 33.79 1spe h LYS 87 CO 0.20 0.65 0.14 -1.00 -2.27 0.00 0.00 179.45 177.17 1spe h PRO 88 N 0.65 1.10 -0.23 1.90 0.13 -1.79 -1.33 132.00 132.43 1spe h PRO 88 Ca 0.16 -0.28 0.05 0.00 -0.87 0.00 0.00 66.00 65.07 1spe h PRO 88 Cb 0.19 -0.14 -0.06 0.00 0.13 0.00 0.00 31.00 31.12 1spe h PRO 88 CO -0.01 0.99 -0.12 1.25 -0.23 0.00 0.00 178.00 179.87 1spe h LEU 89 N 1.04 -0.41 -0.97 1.56 5.85 -1.69 0.15 115.31 120.84 1spe h LEU 89 Ca 0.21 0.10 -0.11 0.00 0.84 0.00 0.00 57.88 58.92 1spe h LEU 89 Cb 0.40 0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.65 1spe h LEU 89 CO 0.01 -0.16 -0.46 0.00 -0.34 0.00 0.00 178.44 177.49 1spe h ALA 90 N 1.09 1.13 -0.38 1.25 0.00 -1.02 -0.17 119.26 121.17 1spe h ALA 90 Ca 0.13 -0.43 -0.16 0.00 0.00 0.00 0.00 54.91 54.44 1spe h ALA 90 Cb 0.29 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1spe h ALA 90 CO -0.30 0.60 -0.40 1.96 0.00 0.00 0.00 179.25 181.11 1spe h GLN 91 N 0.11 0.93 -0.14 0.00 4.20 -0.42 -0.42 115.11 119.37 1spe h GLN 91 Ca 0.01 -0.50 -0.19 0.00 0.06 0.00 0.00 58.65 58.03 1spe h GLN 91 Cb 0.85 0.02 -0.00 0.00 0.30 0.00 0.00 27.48 28.66 1spe h GLN 91 CO 0.07 1.16 -0.68 0.66 -0.67 0.00 0.00 178.83 179.37 1spe h SER 92 N 0.76 0.67 0.92 1.46 4.64 -0.81 0.61 113.55 121.80 1spe h SER 92 Ca 0.06 -0.41 -0.19 0.00 -0.47 0.00 0.00 61.79 60.77 1spe h SER 92 Cb 1.00 -0.20 -0.03 0.00 -0.31 0.00 0.00 62.40 62.87 1spe h SER 92 CO 0.10 1.16 -0.92 0.45 -0.87 0.00 0.00 176.83 176.75 1spe h HIS 93 N 0.41 0.00 0.05 4.77 3.86 -1.01 0.19 115.15 123.42 1spe h HIS 93 Ca -0.02 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.19 1spe h HIS 93 Cb 1.26 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.73 1spe h HIS 93 CO 0.06 0.92 -0.03 0.00 0.86 0.00 0.00 177.93 179.74 1spe h ALA 94 N 1.08 -0.07 0.00 2.45 0.00 -0.99 0.29 119.26 122.03 1spe h ALA 94 Ca -0.01 -0.28 -0.37 0.00 0.00 0.00 0.00 54.91 54.26 1spe h ALA 94 Cb 1.62 0.03 -0.07 0.00 0.00 0.00 0.00 17.79 19.37 1spe h ALA 94 CO 0.12 -0.24 -2.33 0.25 0.00 0.00 0.00 179.25 177.05 1spe n THR 95 N -4.84 1.45 -0.06 0.00 -2.24 0.21 -3.91 114.28 104.89 1spe n THR 95 Ca -0.09 -0.79 -0.03 0.00 -2.27 0.00 0.00 64.05 60.88 1spe n THR 95 Cb 0.29 -0.75 -0.01 0.00 -2.10 0.00 0.00 70.33 67.76 1spe n THR 95 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 1spe h LYS 96 N 0.00 0.00 -0.01 -0.78 1.57 -0.82 -3.41 116.57 113.12 1spe h LYS 96 Ca -0.53 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.25 1spe h LYS 96 Cb 2.15 0.00 0.00 0.00 0.08 0.00 0.00 32.23 34.46 1spe h LYS 96 CO 0.01 0.00 -0.16 0.72 -0.57 0.00 0.00 179.45 179.45 1spe n HIS 97 N -4.51 0.00 -4.09 -1.35 8.25 -0.27 -4.93 115.22 108.33 1spe n HIS 97 Ca -0.04 0.00 -0.33 0.00 -0.26 0.00 0.00 57.72 57.09 1spe n HIS 97 Cb 0.15 -0.16 -0.05 0.00 1.12 0.00 0.00 29.99 31.05 1spe n HIS 97 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1spe n LYS 98 N -0.81 -0.68 -3.08 -0.41 4.76 -1.13 -4.96 118.16 111.84 1spe n LYS 98 Ca 0.14 0.04 -0.41 0.00 -2.87 0.00 0.00 58.31 55.21 1spe n LYS 98 Cb 0.31 -2.70 -0.06 0.00 -1.84 0.00 0.00 35.03 30.73 1spe n LYS 98 CO 0.00 0.00 0.00 0.42 -1.37 0.00 0.00 177.40 176.45 1spe s ILE 99 N -4.02 4.93 0.60 -0.18 -1.09 0.10 -5.01 121.20 116.54 1spe s ILE 99 Ca 0.18 1.03 -0.16 0.00 -2.23 0.00 0.00 60.65 59.47 1spe s ILE 99 Cb -0.10 -4.00 -0.03 0.00 -1.58 0.00 0.00 42.46 36.75 1spe s ILE 99 CO 0.88 -0.08 1.09 -2.16 -1.23 0.00 0.00 174.94 173.43 1spe s PRO 100 N 2.62 3.17 0.49 2.79 0.04 -1.26 -4.66 135.00 138.19 1spe s PRO 100 Ca 0.27 1.34 0.21 0.00 0.04 0.00 0.00 61.00 62.86 1spe s PRO 100 Cb -0.15 -2.00 1.24 0.00 0.04 0.00 0.00 34.50 33.63 1spe s PRO 100 CO 0.10 -0.95 2.04 0.82 0.04 0.00 0.00 177.00 179.06 1spe h ILE 101 N 0.49 0.86 -0.58 0.56 1.08 -1.90 -0.91 117.51 117.11 1spe h ILE 101 Ca -0.47 -0.55 0.12 0.00 -0.39 0.00 0.00 64.86 63.56 1spe h ILE 101 Cb 1.24 1.32 -0.03 0.00 -3.07 0.00 0.00 36.82 36.27 1spe h ILE 101 CO 0.56 0.14 0.40 0.50 -0.69 0.00 0.00 178.15 179.06 1spe h LYS 102 N 0.00 0.29 0.00 2.37 1.63 -1.93 -1.28 116.57 117.66 1spe h LYS 102 Ca -0.00 -0.02 -0.05 0.00 -0.85 0.00 0.00 60.65 59.73 1spe h LYS 102 Cb 0.30 -0.07 -0.01 0.00 -0.60 0.00 0.00 32.23 31.86 1spe h LYS 102 CO 0.02 0.19 -0.24 1.88 -3.45 0.00 0.00 179.45 177.85 1spe h TYR 103 N 0.30 0.00 0.00 1.91 -1.99 -1.52 -1.85 116.97 113.82 1spe h TYR 103 Ca 0.28 0.00 -0.17 0.00 2.00 0.00 0.00 58.73 60.84 1spe h TYR 103 Cb 0.68 0.00 -0.02 0.00 2.00 0.00 0.00 36.73 39.38 1spe h TYR 103 CO -0.00 0.24 -0.82 -0.07 -0.00 0.00 0.00 178.16 177.50 1spe h LEU 104 N 0.00 0.00 0.66 3.88 3.38 -1.31 -1.22 115.31 120.69 1spe h LEU 104 Ca -0.00 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.94 1spe h LEU 104 Cb 0.86 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.61 1spe h LEU 104 CO 0.03 0.80 -0.32 -0.08 0.09 0.00 0.00 178.44 178.97 1spe h GLU 105 N 0.00 -0.85 -0.89 1.13 4.81 -1.11 -1.97 114.58 115.70 1spe h GLU 105 Ca -0.01 0.06 0.15 0.00 -0.13 0.00 0.00 59.36 59.42 1spe h GLU 105 Cb 1.62 0.19 -0.15 0.00 0.63 0.00 0.00 28.75 31.04 1spe h GLU 105 CO 0.10 -0.56 -0.35 0.74 -0.73 0.00 0.00 179.01 178.21 1spe h PHE 106 N -0.90 -0.95 0.00 0.92 0.04 -1.34 -1.48 116.94 113.24 1spe h PHE 106 Ca -0.09 0.09 -0.03 0.00 2.80 0.00 0.00 57.97 60.75 1spe h PHE 106 Cb 0.68 0.55 -0.00 0.00 2.20 0.00 0.00 35.95 39.38 1spe h PHE 106 CO -0.03 -0.40 -0.13 0.97 -0.60 0.00 0.00 178.31 178.13 1spe h ILE 107 N -0.04 0.35 -0.20 -0.55 2.10 -1.20 -0.70 117.51 117.28 1spe h ILE 107 Ca 0.34 -0.81 -0.20 0.00 1.08 0.00 0.00 64.86 65.27 1spe h ILE 107 Cb 0.60 1.61 0.00 0.00 -1.09 0.00 0.00 36.82 37.94 1spe h ILE 107 CO -0.91 0.13 -0.66 0.28 -1.08 0.00 0.00 178.15 175.91 1spe h SER 108 N 0.00 0.85 0.17 2.19 0.02 -0.50 -0.03 113.55 116.25 1spe h SER 108 Ca -0.00 -0.50 0.01 0.00 -0.84 0.00 0.00 61.79 60.45 1spe h SER 108 Cb 0.60 -0.25 -0.04 0.00 0.14 0.00 0.00 62.40 62.85 1spe h SER 108 CO 0.02 1.28 -0.50 -0.33 -1.14 0.00 0.00 176.83 176.16 1spe h GLU 109 N 0.54 -0.73 -0.81 3.45 5.08 -0.81 -1.50 114.58 119.78 1spe h GLU 109 Ca -0.02 0.05 0.19 0.00 -1.00 0.00 0.00 59.36 58.59 1spe h GLU 109 Cb 1.26 0.17 -0.14 0.00 0.50 0.00 0.00 28.75 30.53 1spe h GLU 109 CO 0.13 -0.49 0.02 0.00 -1.00 0.00 0.00 179.01 177.67 1spe h ALA 110 N -0.64 0.88 -0.54 3.43 0.00 -0.99 -0.35 119.26 121.05 1spe h ALA 110 Ca -0.01 0.26 -0.07 0.00 0.00 0.00 0.00 54.91 55.09 1spe h ALA 110 Cb 0.75 0.45 -0.02 0.00 0.00 0.00 0.00 17.79 18.97 1spe h ALA 110 CO -0.24 -0.45 0.08 0.82 0.00 0.00 0.00 179.25 179.46 1spe h ILE 111 N 0.09 1.25 -0.08 0.00 2.04 -0.78 -1.71 117.51 118.32 1spe h ILE 111 Ca 0.46 -0.97 -0.04 0.00 1.00 0.00 0.00 64.86 65.31 1spe h ILE 111 Cb 0.84 0.84 -0.00 0.00 -0.74 0.00 0.00 36.82 37.75 1spe h ILE 111 CO -0.72 0.35 -0.09 0.40 0.00 0.00 0.00 178.15 178.08 1spe h ILE 112 N 0.78 1.37 -0.69 -0.67 2.04 -0.20 -2.23 117.51 117.91 1spe h ILE 112 Ca 0.16 -1.28 0.06 0.00 1.00 0.00 0.00 64.86 64.81 1spe h ILE 112 Cb 0.41 2.03 -0.08 0.00 -0.74 0.00 0.00 36.82 38.44 1spe h ILE 112 CO 0.01 0.36 -0.41 1.57 0.00 0.00 0.00 178.15 179.68 1spe n HIS 113 N -4.67 -0.31 0.04 1.37 -0.00 -0.25 -1.28 115.22 110.14 1spe n HIS 113 Ca -0.07 0.87 0.01 0.00 0.46 0.00 0.00 57.72 58.99 1spe n HIS 113 Cb 0.33 -0.54 0.35 0.00 -0.12 0.00 0.00 29.99 30.00 1spe n HIS 113 CO 0.00 0.00 0.00 0.28 0.46 0.00 0.00 176.34 177.08 1spe h VAL 114 N 0.00 1.17 -0.11 3.57 2.07 -1.24 -0.69 116.25 121.02 1spe h VAL 114 Ca 0.11 -0.67 -0.13 0.00 0.82 0.00 0.00 66.70 66.83 1spe h VAL 114 Cb 0.28 0.96 -0.01 0.00 -1.52 0.00 0.00 31.29 31.00 1spe h VAL 114 CO -0.65 0.23 -0.49 -0.07 0.02 0.00 0.00 177.57 176.61 1spe h LEU 115 N 0.42 0.30 -0.24 2.57 3.38 -0.75 -1.33 115.31 119.65 1spe h LEU 115 Ca 0.09 -0.14 -0.20 0.00 0.09 0.00 0.00 57.88 57.71 1spe h LEU 115 Cb 0.28 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 40.93 1spe h LEU 115 CO 0.01 0.74 -0.90 -0.74 0.09 0.00 0.00 178.44 177.64 1spe h HIS 116 N 0.22 0.34 -0.82 1.13 2.76 -0.38 -2.53 115.15 115.87 1spe h HIS 116 Ca 0.01 -0.19 0.06 0.00 -2.20 0.00 0.00 60.37 58.05 1spe h HIS 116 Cb 0.95 -0.04 -0.05 0.00 1.55 0.00 0.00 27.41 29.82 1spe h HIS 116 CO 0.02 1.01 0.53 1.03 -1.30 0.00 0.00 177.93 179.23 1spe h SER 117 N 0.12 0.80 -0.02 3.26 0.87 -0.84 -2.69 113.55 115.05 1spe h SER 117 Ca -0.05 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.51 1spe h SER 117 Cb 1.54 -0.17 0.00 0.00 -0.44 0.00 0.00 62.40 63.33 1spe h SER 117 CO 0.14 0.52 -0.06 0.54 -0.53 0.00 0.00 176.83 177.44 1spe n ARG 118 N -4.48 1.22 -2.69 2.24 1.74 -0.53 -4.61 116.66 109.55 1spe n ARG 118 Ca 0.12 -1.24 -0.07 0.00 -0.77 0.00 0.00 57.85 55.89 1spe n ARG 118 Cb 0.20 -1.27 0.09 0.00 -1.02 0.00 0.00 32.46 30.46 1spe n ARG 118 CO 0.00 0.00 0.00 0.72 -1.52 0.00 0.00 177.63 176.83 1spe n HIS 119 N 0.61 -1.15 -0.63 -1.55 8.25 -0.96 -4.99 115.22 114.80 1spe n HIS 119 Ca 0.08 -2.18 -0.26 0.00 -0.26 0.00 0.00 57.72 55.10 1spe n HIS 119 Cb 0.35 0.91 -0.04 0.00 1.12 0.00 0.00 29.99 32.33 1spe n HIS 119 CO 0.00 0.00 0.00 -0.35 0.64 0.00 0.00 176.34 176.63 1spe n PRO 120 N -0.52 1.12 0.00 -0.41 -0.04 -1.02 -1.91 135.00 132.21 1spe n PRO 120 Ca -0.00 -1.26 0.00 0.00 -0.04 0.00 0.00 63.50 62.20 1spe n PRO 120 Cb 0.84 -2.47 0.00 0.00 -0.04 0.00 0.00 33.50 31.83 1spe n PRO 120 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1spe n GLY 121 N 4.21 0.04 0.13 0.55 0.00 -1.26 -4.89 105.19 103.96 1spe n GLY 121 Ca 0.35 -0.02 0.05 0.00 0.00 0.00 0.00 46.02 46.41 1spe n GLY 121 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1spe n ASP 122 N -0.54 0.89 -3.29 1.61 2.03 -0.98 -4.79 116.55 111.49 1spe n ASP 122 Ca 0.00 -0.95 -0.31 0.00 0.52 0.00 0.00 54.79 54.05 1spe n ASP 122 Cb 0.00 0.73 -0.03 0.00 -0.72 0.00 0.00 41.12 41.10 1spe n ASP 122 CO 0.00 0.00 0.00 0.33 -1.92 0.00 0.00 177.20 175.61 1spe n PHE 123 N -0.73 3.54 -0.21 -0.67 7.35 -0.80 -4.79 117.46 121.15 1spe n PHE 123 Ca 0.03 -3.61 0.00 0.00 -0.76 0.00 0.00 57.45 53.11 1spe n PHE 123 Cb 0.20 -0.72 0.00 0.00 0.35 0.00 0.00 39.48 39.31 1spe n PHE 123 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 1spe n GLY 124 N 0.18 -1.65 0.16 7.13 0.00 -1.26 -4.68 105.19 105.07 1spe n GLY 124 Ca 0.34 -1.51 0.00 0.00 0.00 0.00 0.00 46.02 44.84 1spe n GLY 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1spe h ALA 125 N -2.00 1.15 -0.01 4.61 0.00 -1.98 0.52 119.26 121.55 1spe h ALA 125 Ca 0.00 -0.46 -0.09 0.00 0.00 0.00 0.00 54.91 54.36 1spe h ALA 125 Cb 0.00 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 17.72 1spe h ALA 125 CO 0.00 0.63 -0.35 -0.44 0.00 0.00 0.00 179.25 179.09 1spe h ASP 126 N 0.02 0.32 -0.36 0.00 5.19 -1.97 -0.92 116.42 118.69 1spe h ASP 126 Ca -0.00 -0.76 -0.05 0.00 -0.62 0.00 0.00 57.03 55.60 1spe h ASP 126 Cb 0.90 -0.10 -0.02 0.00 0.18 0.00 0.00 39.33 40.29 1spe h ASP 126 CO 0.07 1.04 0.08 0.00 -3.12 0.00 0.00 179.24 177.30 1spe h ALA 127 N 0.29 1.32 -0.31 3.45 0.00 -1.86 -1.91 119.26 120.24 1spe h ALA 127 Ca -0.04 -0.19 -0.06 0.00 0.00 0.00 0.00 54.91 54.62 1spe h ALA 127 Cb 1.08 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.67 1spe h ALA 127 CO 0.07 0.48 -0.05 0.37 0.00 0.00 0.00 179.25 180.11 1spe h GLN 128 N 0.65 0.51 -0.08 0.00 4.15 -0.77 -1.93 115.11 117.62 1spe h GLN 128 Ca 0.14 -0.12 -0.06 0.00 0.77 0.00 0.00 58.65 59.39 1spe h GLN 128 Cb 0.28 -0.07 0.00 0.00 0.21 0.00 0.00 27.48 27.91 1spe h GLN 128 CO 0.00 0.57 -0.16 0.78 -1.93 0.00 0.00 178.83 178.09 1spe h GLY 129 N 0.87 0.28 0.29 2.39 0.00 -0.73 -1.60 103.07 104.57 1spe h GLY 129 Ca 0.10 -0.33 0.06 0.00 0.00 0.00 0.00 47.33 47.16 1spe h GLY 129 CO 0.02 0.30 -0.14 0.00 0.00 0.00 0.00 176.54 176.72 1spe h ALA 130 N 0.50 0.07 -0.68 3.60 0.00 -1.25 -1.96 119.26 119.54 1spe h ALA 130 Ca 0.00 0.10 -0.04 0.00 0.00 0.00 0.00 54.91 54.97 1spe h ALA 130 Cb 0.75 0.34 -0.03 0.00 0.00 0.00 0.00 17.79 18.85 1spe h ALA 130 CO 0.04 -0.54 0.25 1.98 0.00 0.00 0.00 179.25 180.98 1spe h MET 131 N -0.11 1.03 -0.46 0.00 -1.53 -1.35 0.17 114.93 112.67 1spe h MET 131 Ca 0.15 -0.20 0.09 0.00 -3.44 0.00 0.00 59.70 56.29 1spe h MET 131 Cb 0.33 -0.16 -0.07 0.00 -0.55 0.00 0.00 31.60 31.15 1spe h MET 131 CO -0.34 0.87 0.02 -0.97 0.14 0.00 0.00 176.91 176.62 1spe h ASN 132 N 0.97 -0.15 -0.45 1.39 -0.73 -1.23 -1.90 115.58 113.48 1spe h ASN 132 Ca 0.22 0.10 -0.12 0.00 1.87 0.00 0.00 56.30 58.37 1spe h ASN 132 Cb 0.24 0.18 -0.01 0.00 0.27 0.00 0.00 38.32 38.99 1spe h ASN 132 CO -0.01 -0.04 -0.19 0.11 -0.37 0.00 0.00 177.43 176.93 1spe h LYS 133 N 0.14 0.96 -0.61 6.67 1.57 -0.14 -1.38 116.57 123.78 1spe h LYS 133 Ca 0.23 -0.39 -0.05 0.00 -1.87 0.00 0.00 60.65 58.57 1spe h LYS 133 Cb 0.33 -0.04 -0.03 0.00 0.08 0.00 0.00 32.23 32.57 1spe h LYS 133 CO -0.36 1.05 0.16 0.00 -0.57 0.00 0.00 179.45 179.73 1spe h ALA 134 N 0.94 1.14 -0.17 3.86 0.00 -0.64 -1.69 119.26 122.70 1spe h ALA 134 Ca 0.12 -0.21 -0.19 0.00 0.00 0.00 0.00 54.91 54.62 1spe h ALA 134 Cb 0.75 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.30 1spe h ALA 134 CO 0.06 0.59 -0.66 -0.07 0.00 0.00 0.00 179.25 179.16 1spe h LEU 135 N 0.90 0.76 -0.58 0.00 3.38 -1.22 -2.05 115.31 116.50 1spe h LEU 135 Ca 0.20 -0.46 -0.03 0.00 0.09 0.00 0.00 57.88 57.68 1spe h LEU 135 Cb 0.31 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 40.81 1spe h LEU 135 CO -0.00 1.22 0.23 -0.33 0.09 0.00 0.00 178.44 179.65 1spe h GLU 136 N 0.48 0.87 -0.74 1.13 5.08 -1.09 -1.14 114.58 119.16 1spe h GLU 136 Ca -0.02 -0.16 0.04 0.00 -1.00 0.00 0.00 59.36 58.22 1spe h GLU 136 Cb 1.25 -0.14 -0.05 0.00 0.50 0.00 0.00 28.75 30.31 1spe h GLU 136 CO 0.13 0.74 0.46 1.25 -1.00 0.00 0.00 179.01 180.60 1spe h LEU 137 N 0.80 0.75 -0.33 1.33 5.85 -1.22 0.10 115.31 122.59 1spe h LEU 137 Ca 0.19 0.00 0.06 0.00 0.84 0.00 0.00 57.88 58.98 1spe h LEU 137 Cb 0.20 -0.16 -0.06 0.00 0.37 0.00 0.00 40.66 41.02 1spe h LEU 137 CO -0.02 0.51 -0.04 0.15 -0.34 0.00 0.00 178.44 178.70 1spe h PHE 138 N 0.89 -0.10 -0.17 1.25 3.57 -1.22 -1.33 116.94 119.84 1spe h PHE 138 Ca 0.30 0.03 -0.10 0.00 3.53 0.00 0.00 57.97 61.73 1spe h PHE 138 Cb 0.05 0.09 -0.00 0.00 2.79 0.00 0.00 35.95 38.88 1spe h PHE 138 CO -0.04 -0.10 -0.28 0.00 -2.23 0.00 0.00 178.31 175.66 1spe h ARG 139 N 0.05 0.49 -0.38 1.11 3.08 -0.61 -2.17 114.38 115.95 1spe h ARG 139 Ca 0.16 -0.30 0.07 0.00 0.07 0.00 0.00 59.98 59.98 1spe h ARG 139 Cb 0.23 0.03 -0.06 0.00 0.08 0.00 0.00 29.97 30.25 1spe h ARG 139 CO -0.31 0.90 -0.01 -0.22 -1.07 0.00 0.00 179.97 179.26 1spe h LYS 140 N 0.13 0.09 -0.04 0.04 3.64 -0.54 0.57 116.57 120.46 1spe h LYS 140 Ca 0.01 -0.01 -0.13 0.00 -1.27 0.00 0.00 60.65 59.26 1spe h LYS 140 Cb 0.86 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.64 1spe h LYS 140 CO 0.06 0.06 -0.58 -0.44 -2.27 0.00 0.00 179.45 176.29 1spe h ASP 141 N 0.09 0.15 -0.17 4.20 3.32 -1.15 -1.00 116.42 121.85 1spe h ASP 141 Ca 0.18 -0.08 -0.03 0.00 0.02 0.00 0.00 57.03 57.12 1spe h ASP 141 Cb 0.26 -0.04 -0.01 0.00 0.22 0.00 0.00 39.33 39.76 1spe h ASP 141 CO -0.32 0.69 -0.02 0.40 -1.72 0.00 0.00 179.24 178.28 1spe h ILE 142 N 0.10 1.27 -0.38 0.35 1.08 -1.26 -2.91 117.51 115.76 1spe h ILE 142 Ca -0.00 -0.93 -0.04 0.00 -0.39 0.00 0.00 64.86 63.50 1spe h ILE 142 Cb 1.05 1.53 -0.02 0.00 -3.07 0.00 0.00 36.82 36.31 1spe h ILE 142 CO 0.08 0.28 0.05 0.00 -0.69 0.00 0.00 178.15 177.87 1spe h ALA 143 N 0.75 1.39 -0.05 1.87 0.00 -0.23 -0.81 119.26 122.18 1spe h ALA 143 Ca 0.05 -0.18 0.03 0.00 0.00 0.00 0.00 54.91 54.81 1spe h ALA 143 Cb 0.43 -0.16 -0.04 0.00 0.00 0.00 0.00 17.79 18.02 1spe h ALA 143 CO 0.01 0.43 -0.16 0.00 0.00 0.00 0.00 179.25 179.53 1spe h ALA 144 N 1.51 -0.16 -0.38 0.00 0.00 -1.07 0.19 119.26 119.35 1spe h ALA 144 Ca 0.12 0.02 0.04 0.00 0.00 0.00 0.00 54.91 55.10 1spe h ALA 144 Cb 0.28 0.30 -0.04 0.00 0.00 0.00 0.00 17.79 18.33 1spe h ALA 144 CO 0.00 -0.64 0.15 0.87 0.00 0.00 0.00 179.25 179.63 1spe h LYS 145 N -0.24 0.30 -0.56 0.00 6.56 -1.27 -2.04 116.57 119.31 1spe h LYS 145 Ca 0.07 -0.02 0.11 0.00 -1.06 0.00 0.00 60.65 59.75 1spe h LYS 145 Cb 0.34 -0.07 -0.08 0.00 -0.57 0.00 0.00 32.23 31.85 1spe h LYS 145 CO -0.19 0.20 0.09 1.88 -2.06 0.00 0.00 179.45 179.37 1spe h TYR 146 N 0.31 0.13 -0.47 -1.35 -1.99 -1.05 -1.27 116.97 111.27 1spe h TYR 146 Ca 0.17 0.04 0.08 0.00 2.00 0.00 0.00 58.73 61.01 1spe h TYR 146 Cb 0.13 0.03 -0.06 0.00 2.00 0.00 0.00 36.73 38.83 1spe h TYR 146 CO -0.13 -0.05 0.11 -0.22 -0.00 0.00 0.00 178.16 177.86 1spe h LYS 147 N 0.22 0.24 -0.10 4.88 3.64 0.05 0.41 116.57 125.90 1spe h LYS 147 Ca 0.29 -0.01 0.04 0.00 -1.27 0.00 0.00 60.65 59.70 1spe h LYS 147 Cb 0.43 -0.05 -0.06 0.00 -0.41 0.00 0.00 32.23 32.14 1spe h LYS 147 CO -0.40 0.16 -0.26 1.49 -2.27 0.00 0.00 179.45 178.16 1spe h GLU 148 N 0.25 -0.34 0.00 1.90 4.81 -0.73 -1.69 114.58 118.78 1spe h GLU 148 Ca 0.23 0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.49 1spe h GLU 148 Cb 0.29 0.08 0.00 0.00 0.63 0.00 0.00 28.75 29.75 1spe h GLU 148 CO -0.29 -0.22 0.00 1.28 -0.73 0.00 0.00 179.01 179.04 1spe n LEU 149 N -5.38 0.52 0.00 1.64 4.77 -0.57 -4.86 117.00 113.12 1spe n LEU 149 Ca -0.03 0.66 0.00 0.00 -0.03 0.00 0.00 56.01 56.61 1spe n LEU 149 Cb 0.30 -0.64 0.00 0.00 -2.33 0.00 0.00 43.42 40.75 1spe n LEU 149 CO 0.18 -0.64 0.00 0.61 -1.33 0.00 0.00 177.39 176.22 1spe n GLY 150 N -0.47 0.91 0.96 -0.72 0.00 -0.64 -4.97 105.19 100.25 1spe n GLY 150 Ca 0.01 -0.07 -0.00 0.00 0.00 0.00 0.00 46.02 45.96 1spe n GLY 150 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 1spe n TYR 151 N -2.16 0.79 -1.11 1.61 4.02 0.10 -5.03 117.16 115.38 1spe n TYR 151 Ca 0.00 -1.47 -0.31 0.00 -0.01 0.00 0.00 57.90 56.10 1spe n TYR 151 Cb 0.00 -0.41 0.11 0.00 -0.02 0.00 0.00 39.34 39.03 1spe n TYR 151 CO 0.00 0.00 0.00 1.14 -1.01 0.00 0.00 176.86 176.99 1spe s GLN 152 N -3.18 1.88 0.00 -0.72 1.03 -1.11 -4.69 119.66 112.87 1spe s GLN 152 Ca 0.42 1.32 0.00 0.00 0.04 0.00 0.00 55.36 57.15 1spe s GLN 152 Cb 0.39 -1.84 0.00 0.00 0.03 0.00 0.00 33.01 31.58 1spe s GLN 152 CO -0.01 -1.95 0.00 0.41 -2.54 0.00 0.00 175.29 171.21