#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ikf n ASP 2 N 0.00 5.64 -4.83 6.12 2.03 -1.26 -5.01 116.55 119.24 3ikf n ASP 2 Ca 0.00 -3.13 -0.33 0.00 0.52 0.00 0.00 54.79 51.85 3ikf n ASP 2 Cb 0.00 -1.41 -0.06 0.00 -0.72 0.00 0.00 41.12 38.94 3ikf n ASP 2 CO 0.00 0.00 0.00 -0.36 -1.92 0.00 0.00 177.20 174.92 3ikf s PHE 3 N -0.86 3.37 0.00 -0.67 0.08 -1.26 -1.51 117.98 117.13 3ikf s PHE 3 Ca 0.35 1.52 -0.01 0.00 0.12 0.00 0.00 56.93 58.91 3ikf s PHE 3 Cb -0.02 -2.80 -0.00 0.00 -0.57 0.00 0.00 43.02 39.63 3ikf s PHE 3 CO -0.00 -0.18 0.01 1.03 -0.10 0.00 0.00 175.22 175.97 3ikf s ARG 4 N -3.49 0.10 0.12 0.44 1.81 -0.11 -4.97 118.95 112.85 3ikf s ARG 4 Ca 0.60 -0.14 0.05 0.00 -1.72 0.00 0.00 55.73 54.52 3ikf s ARG 4 Cb -0.09 0.04 -0.04 0.00 -0.45 0.00 0.00 34.95 34.40 3ikf s ARG 4 CO 0.20 -0.02 0.02 0.96 -0.68 0.00 0.00 175.30 175.78 3ikf s ILE 5 N -0.38 4.01 0.06 1.52 -4.36 -1.26 -1.41 121.20 119.37 3ikf s ILE 5 Ca -0.04 -1.11 0.02 0.00 -0.26 0.00 0.00 60.65 59.26 3ikf s ILE 5 Cb -0.03 -2.96 -0.03 0.00 1.25 0.00 0.00 42.46 40.70 3ikf s ILE 5 CO -0.00 0.03 -0.08 -0.83 0.24 0.00 0.00 174.94 174.30 3ikf s GLY 6 N -2.59 0.57 0.03 6.27 0.00 -0.28 -4.08 107.32 107.24 3ikf s GLY 6 Ca 0.27 -0.90 0.05 0.00 0.00 0.00 0.00 44.72 44.13 3ikf s GLY 6 CO 0.19 -0.97 -0.15 -0.86 0.00 0.00 0.00 173.10 171.32 3ikf s GLN 7 N -2.11 1.01 0.08 2.90 1.03 -1.26 -1.04 119.66 120.28 3ikf s GLN 7 Ca -0.05 -0.71 0.05 0.00 0.04 0.00 0.00 55.36 54.69 3ikf s GLN 7 Cb -0.06 -1.02 -0.03 0.00 0.03 0.00 0.00 33.01 31.92 3ikf s GLN 7 CO -0.01 0.26 -0.14 0.20 -2.54 0.00 0.00 175.29 173.06 3ikf s GLY 8 N -0.96 0.91 -0.01 2.60 0.00 0.43 -4.06 107.32 106.23 3ikf s GLY 8 Ca 0.03 -1.07 0.01 0.00 0.00 0.00 0.00 44.72 43.69 3ikf s GLY 8 CO 0.01 -1.10 -0.03 -0.47 0.00 0.00 0.00 173.10 171.51 3ikf s TYR 9 N -1.46 0.29 0.04 1.90 6.14 -1.26 -1.06 117.35 121.93 3ikf s TYR 9 Ca 0.00 -0.04 -0.09 0.00 0.64 0.00 0.00 57.07 57.58 3ikf s TYR 9 Cb -0.09 -0.22 0.00 0.00 0.42 0.00 0.00 41.96 42.07 3ikf s TYR 9 CO 0.02 -0.03 0.19 0.34 0.64 0.00 0.00 175.55 176.71 3ikf s ASP 10 N 0.13 0.04 -0.06 4.32 2.15 -0.12 -4.72 116.67 118.41 3ikf s ASP 10 Ca -0.01 -0.36 -0.10 0.00 0.43 0.00 0.00 52.55 52.51 3ikf s ASP 10 Cb -0.04 0.28 0.02 0.00 -0.30 0.00 0.00 42.92 42.89 3ikf s ASP 10 CO -0.00 -0.54 0.25 0.54 -0.17 0.00 0.00 175.17 175.24 3ikf s VAL 11 N -2.49 0.03 0.03 1.11 0.11 -1.26 -0.84 120.40 117.09 3ikf s VAL 11 Ca -0.06 -0.23 0.01 0.00 -2.93 0.00 0.00 61.98 58.78 3ikf s VAL 11 Cb -0.01 -0.43 -0.02 0.00 -1.53 0.00 0.00 36.38 34.38 3ikf s VAL 11 CO -0.03 -0.13 -0.05 -1.00 -3.33 0.00 0.00 175.10 170.56 3ikf s HIS 12 N -0.46 0.43 0.39 1.54 3.76 -0.91 -4.99 115.29 115.05 3ikf s HIS 12 Ca -0.06 -0.45 -0.26 0.00 -0.15 0.00 0.00 55.06 54.15 3ikf s HIS 12 Cb -0.04 -0.27 -0.09 0.00 1.11 0.00 0.00 32.58 33.29 3ikf s HIS 12 CO 0.01 -0.12 1.24 -0.65 -0.85 0.00 0.00 174.74 174.38 3ikf s GLN 13 N -1.30 4.09 -0.32 1.40 -0.21 -1.26 -1.46 119.66 120.60 3ikf s GLN 13 Ca -0.11 2.02 -0.19 0.00 0.02 0.00 0.00 55.36 57.10 3ikf s GLN 13 Cb -0.09 -2.79 -0.01 0.00 1.00 0.00 0.00 33.01 31.12 3ikf s GLN 13 CO -0.00 -0.34 0.59 -0.51 -2.12 0.00 0.00 175.29 172.90 3ikf s LEU 14 N -2.31 4.20 0.13 2.90 1.43 -0.43 -0.71 118.68 123.87 3ikf s LEU 14 Ca 0.55 0.28 0.06 0.00 -1.03 0.00 0.00 54.13 54.00 3ikf s LEU 14 Cb -0.35 -2.74 -0.04 0.00 0.03 0.00 0.00 46.19 43.10 3ikf s LEU 14 CO 0.45 -0.48 -0.15 0.68 0.23 0.00 0.00 176.35 177.08 3ikf s VAL 15 N 2.54 1.43 0.55 -1.59 -7.23 0.10 -4.86 120.40 111.34 3ikf s VAL 15 Ca 0.23 -1.72 -0.21 0.00 -1.81 0.00 0.00 61.98 58.47 3ikf s VAL 15 Cb -0.15 -1.56 -0.05 0.00 0.56 0.00 0.00 36.38 35.18 3ikf s VAL 15 CO 0.12 -0.36 1.31 -2.84 -0.31 0.00 0.00 175.10 173.02 3ikf s PRO 16 N -2.59 3.15 -0.45 4.82 0.02 -1.26 -1.01 135.00 137.68 3ikf s PRO 16 Ca 0.09 2.12 0.00 0.00 0.02 0.00 0.00 61.00 63.23 3ikf s PRO 16 Cb -0.06 -2.20 0.00 0.00 0.02 0.00 0.00 34.50 32.26 3ikf s PRO 16 CO 0.04 -1.15 0.00 0.41 -0.33 0.00 0.00 177.00 175.97 3ikf n GLY 17 N 0.69 0.68 3.33 0.52 0.00 -1.26 -4.84 105.19 104.30 3ikf n GLY 17 Ca 0.11 -0.86 -0.28 0.00 0.00 0.00 0.00 46.02 44.98 3ikf n GLY 17 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3ikf s ARG 18 N -2.49 1.57 0.51 1.61 1.81 -1.25 -5.00 118.95 115.70 3ikf s ARG 18 Ca 0.00 -1.14 -0.20 0.00 -1.72 0.00 0.00 55.73 52.67 3ikf s ARG 18 Cb 0.00 -1.82 -0.07 0.00 -0.45 0.00 0.00 34.95 32.61 3ikf s ARG 18 CO 0.00 0.46 1.07 -1.25 -0.68 0.00 0.00 175.30 174.90 3ikf s PRO 19 N -1.48 3.61 -0.47 3.54 0.04 -1.26 -2.10 135.00 136.89 3ikf s PRO 19 Ca 0.11 1.44 -0.21 0.00 0.04 0.00 0.00 61.00 62.39 3ikf s PRO 19 Cb -0.10 -2.06 0.03 0.00 0.04 0.00 0.00 34.50 32.42 3ikf s PRO 19 CO 0.03 -0.60 0.67 -1.17 0.04 0.00 0.00 177.00 175.97 3ikf s LEU 20 N -3.65 4.57 -0.22 -3.56 2.96 -1.25 -3.64 118.68 113.88 3ikf s LEU 20 Ca 0.69 -0.47 0.02 0.00 -0.22 0.00 0.00 54.13 54.14 3ikf s LEU 20 Cb -0.19 -2.68 0.05 0.00 0.50 0.00 0.00 46.19 43.87 3ikf s LEU 20 CO 0.23 -0.85 -0.11 -0.63 -1.32 0.00 0.00 176.35 173.67 3ikf s ILE 21 N 2.89 1.89 -0.05 6.68 1.01 -1.26 -0.46 121.20 131.90 3ikf s ILE 21 Ca 0.22 -1.26 0.02 0.00 0.00 0.00 0.00 60.65 59.63 3ikf s ILE 21 Cb -0.15 -1.96 0.01 0.00 0.01 0.00 0.00 42.46 40.38 3ikf s ILE 21 CO 0.17 0.12 -0.10 -0.63 0.00 0.00 0.00 174.94 174.51 3ikf s ILE 22 N 1.27 0.91 -1.44 2.92 1.01 -0.29 -4.15 121.20 121.42 3ikf s ILE 22 Ca -0.04 -0.36 -0.12 0.00 0.00 0.00 0.00 60.65 60.13 3ikf s ILE 22 Cb -0.17 -0.84 0.09 0.00 0.01 0.00 0.00 42.46 41.54 3ikf s ILE 22 CO -0.08 0.30 0.68 0.61 0.00 0.00 0.00 174.94 176.45 3ikf n GLY 23 N 3.75 -0.48 3.06 6.18 0.00 -1.26 -0.91 105.19 115.52 3ikf n GLY 23 Ca -0.23 0.13 0.00 0.00 0.00 0.00 0.00 46.02 45.92 3ikf n GLY 23 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3ikf n GLY 24 N -1.36 2.66 3.69 -0.02 0.00 -1.26 -4.31 105.19 104.59 3ikf n GLY 24 Ca 0.01 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.64 3ikf n GLY 24 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3ikf s VAL 25 N -3.06 5.07 -0.22 1.61 1.01 -0.08 -5.05 120.40 119.67 3ikf s VAL 25 Ca 0.00 1.23 -0.26 0.00 0.00 0.00 0.00 61.98 62.94 3ikf s VAL 25 Cb 0.00 -3.95 -0.00 0.00 0.00 0.00 0.00 36.38 32.43 3ikf s VAL 25 CO 0.00 0.21 0.90 -0.89 0.00 0.00 0.00 175.10 175.31 3ikf s THR 26 N 1.25 4.80 -0.17 3.92 2.01 -1.26 -1.14 115.64 125.04 3ikf s THR 26 Ca 0.31 1.73 -0.03 0.00 0.31 0.00 0.00 61.69 64.01 3ikf s THR 26 Cb -0.16 -4.18 -0.02 0.00 0.01 0.00 0.00 72.50 68.15 3ikf s THR 26 CO 0.13 -0.09 -0.07 -0.63 -0.69 0.00 0.00 174.62 173.27 3ikf s ILE 27 N 2.80 3.41 0.01 1.82 1.01 0.39 -5.02 121.20 125.63 3ikf s ILE 27 Ca 0.39 -0.51 -0.33 0.00 0.00 0.00 0.00 60.65 60.19 3ikf s ILE 27 Cb -0.15 -2.50 -0.12 0.00 0.01 0.00 0.00 42.46 39.70 3ikf s ILE 27 CO 0.08 0.48 1.81 -2.65 0.00 0.00 0.00 174.94 174.65 3ikf n PRO 28 N 4.02 2.30 -3.63 2.79 -0.02 -1.26 -4.16 135.00 135.04 3ikf n PRO 28 Ca -0.18 0.84 -0.05 0.00 -2.02 0.00 0.00 63.50 62.09 3ikf n PRO 28 Cb 0.52 -2.68 -0.05 0.00 -0.02 0.00 0.00 33.50 31.27 3ikf n PRO 28 CO 0.00 0.00 0.00 -0.47 1.98 0.00 0.00 175.50 177.01 3ikf s TYR 29 N 3.12 -0.17 0.41 6.00 5.04 -1.26 -4.95 117.35 125.54 3ikf s TYR 29 Ca 0.88 0.33 0.20 0.00 -2.44 0.00 0.00 57.07 56.03 3ikf s TYR 29 Cb -0.64 0.47 1.14 0.00 0.35 0.00 0.00 41.96 43.27 3ikf s TYR 29 CO 0.46 -0.13 1.99 1.05 -1.34 0.00 0.00 175.55 177.57 3ikf h GLU 30 N 2.60 0.00 -5.85 4.97 9.09 -1.94 -3.45 114.58 120.00 3ikf h GLU 30 Ca -0.16 0.00 -0.62 0.00 0.05 0.00 0.00 59.36 58.63 3ikf h GLU 30 Cb 1.18 0.00 -0.13 0.00 -1.65 0.00 0.00 28.75 28.15 3ikf h GLU 30 CO 0.23 0.19 -0.65 1.03 0.05 0.00 0.00 179.01 179.86 3ikf s ARG 31 N -4.33 1.89 0.22 1.06 0.52 -1.26 -4.10 118.95 112.95 3ikf s ARG 31 Ca -0.03 -1.98 -0.00 0.00 -0.52 0.00 0.00 55.73 53.20 3ikf s ARG 31 Cb 0.14 -1.71 -0.04 0.00 0.52 0.00 0.00 34.95 33.87 3ikf s ARG 31 CO 0.65 0.07 0.16 0.20 0.02 0.00 0.00 175.30 176.41 3ikf s GLY 32 N -3.66 1.52 0.12 -3.53 0.00 -0.18 -3.97 107.32 97.61 3ikf s GLY 32 Ca 0.34 -1.72 -0.26 0.00 0.00 0.00 0.00 44.72 43.08 3ikf s GLY 32 CO 0.17 -1.38 0.82 1.08 0.00 0.00 0.00 173.10 173.80 3ikf s LEU 33 N -3.18 4.53 -0.19 0.66 1.43 -1.24 0.02 118.68 120.71 3ikf s LEU 33 Ca 0.39 1.63 -0.16 0.00 -1.03 0.00 0.00 54.13 54.96 3ikf s LEU 33 Cb 0.06 -3.35 -0.04 0.00 0.03 0.00 0.00 46.19 42.89 3ikf s LEU 33 CO 0.14 0.08 0.38 -0.22 0.23 0.00 0.00 176.35 176.96 3ikf s LEU 34 N -0.52 4.17 0.01 1.79 2.96 0.11 -4.67 118.68 122.53 3ikf s LEU 34 Ca 0.39 0.52 -0.29 0.00 -0.22 0.00 0.00 54.13 54.53 3ikf s LEU 34 Cb -0.22 -2.49 0.10 0.00 0.50 0.00 0.00 46.19 44.08 3ikf s LEU 34 CO 0.26 -0.04 1.07 -0.83 -1.32 0.00 0.00 176.35 175.49 3ikf s GLY 35 N 0.94 -0.35 0.33 7.98 0.00 -1.26 -4.38 107.32 110.58 3ikf s GLY 35 Ca 0.19 0.77 0.06 0.00 0.00 0.00 0.00 44.72 45.74 3ikf s GLY 35 CO 0.07 0.21 1.80 0.45 0.00 0.00 0.00 173.10 175.64 3ikf h HIS 36 N 2.00 0.36 -0.78 1.90 -0.00 -2.00 -3.43 115.15 113.21 3ikf h HIS 36 Ca -0.22 -0.07 0.00 0.00 -0.00 0.00 0.00 60.37 60.08 3ikf h HIS 36 Cb 1.21 -0.09 0.00 0.00 -0.00 0.00 0.00 27.41 28.53 3ikf h HIS 36 CO 0.32 0.54 0.00 0.45 -0.00 0.00 0.00 177.93 179.24 3ikf n SER 37 N -4.16 0.00 -0.21 2.45 2.88 -1.26 -4.94 113.62 108.38 3ikf n SER 37 Ca -0.01 0.00 0.04 0.00 -1.33 0.00 0.00 58.87 57.57 3ikf n SER 37 Cb 0.36 0.00 0.17 0.00 -0.75 0.00 0.00 64.21 64.00 3ikf n SER 37 CO 0.00 0.00 0.00 -0.90 -1.23 0.00 0.00 175.04 172.91 3ikf n ASP 38 N 0.00 0.61 -2.79 -3.46 5.75 -1.26 -4.92 116.55 110.48 3ikf n ASP 38 Ca 0.00 -1.87 -0.18 0.00 -0.01 0.00 0.00 54.79 52.73 3ikf n ASP 38 Cb 0.00 -0.07 0.00 0.00 -1.03 0.00 0.00 41.12 40.02 3ikf n ASP 38 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3ikf n ALA 39 N -0.23 -0.87 -2.10 2.12 0.00 -1.26 -4.75 120.51 113.43 3ikf n ALA 39 Ca 0.07 0.14 -0.29 0.00 0.00 0.00 0.00 53.44 53.35 3ikf n ALA 39 Cb 0.11 -2.37 -0.05 0.00 0.00 0.00 0.00 19.45 17.15 3ikf n ALA 39 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 3ikf s ASP 40 N -2.34 5.28 0.24 0.00 -1.08 -1.26 -4.82 116.67 112.69 3ikf s ASP 40 Ca 0.16 -0.62 -0.05 0.00 -0.52 0.00 0.00 52.55 51.53 3ikf s ASP 40 Cb -0.08 -2.56 0.40 0.00 -1.46 0.00 0.00 42.92 39.23 3ikf s ASP 40 CO 0.20 -2.59 1.76 1.62 0.52 0.00 0.00 175.17 176.69 3ikf h VAL 41 N 7.16 0.78 -0.32 1.11 3.04 -1.89 -0.68 116.25 125.44 3ikf h VAL 41 Ca 0.06 -0.19 -0.02 0.00 -1.01 0.00 0.00 66.70 65.54 3ikf h VAL 41 Cb 1.02 0.16 -0.01 0.00 -2.01 0.00 0.00 31.29 30.45 3ikf h VAL 41 CO 1.23 0.10 0.13 0.25 -1.01 0.00 0.00 177.57 178.28 3ikf h LEU 42 N 0.57 0.44 -0.74 3.16 5.85 -1.90 -2.08 115.31 120.61 3ikf h LEU 42 Ca 0.39 -0.16 -0.12 0.00 0.84 0.00 0.00 57.88 58.83 3ikf h LEU 42 Cb 0.49 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 41.39 3ikf h LEU 42 CO -0.32 0.48 -0.27 -0.07 -0.34 0.00 0.00 178.44 177.92 3ikf h LEU 43 N 0.38 0.68 -0.86 2.25 3.38 -1.83 -1.84 115.31 117.46 3ikf h LEU 43 Ca 0.11 -0.25 -0.01 0.00 0.09 0.00 0.00 57.88 57.82 3ikf h LEU 43 Cb 0.18 -0.19 -0.04 0.00 0.09 0.00 0.00 40.66 40.70 3ikf h LEU 43 CO -0.01 0.92 0.52 0.45 0.09 0.00 0.00 178.44 180.41 3ikf h HIS 44 N 0.57 1.14 -0.35 1.13 3.86 -1.02 -0.14 115.15 120.34 3ikf h HIS 44 Ca 0.07 -0.00 -0.12 0.00 -1.16 0.00 0.00 60.37 59.16 3ikf h HIS 44 Cb 0.76 -0.37 -0.01 0.00 1.06 0.00 0.00 27.41 28.85 3ikf h HIS 44 CO 0.03 0.76 -0.27 0.00 0.86 0.00 0.00 177.93 179.32 3ikf h ALA 45 N 1.28 0.50 -0.73 2.45 0.00 -0.95 -1.09 119.26 120.71 3ikf h ALA 45 Ca 0.31 -0.40 -0.05 0.00 0.00 0.00 0.00 54.91 54.77 3ikf h ALA 45 Cb -0.04 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 17.60 3ikf h ALA 45 CO -0.06 0.51 0.25 0.82 0.00 0.00 0.00 179.25 180.77 3ikf h ILE 46 N 0.58 1.26 -0.22 0.00 2.04 -1.23 -0.04 117.51 119.89 3ikf h ILE 46 Ca 0.07 -0.87 0.00 0.00 1.00 0.00 0.00 64.86 65.06 3ikf h ILE 46 Cb 0.84 0.44 -0.01 0.00 -0.74 0.00 0.00 36.82 37.34 3ikf h ILE 46 CO 0.07 0.34 0.14 0.74 0.00 0.00 0.00 178.15 179.45 3ikf h THR 47 N 1.07 1.05 -0.84 -0.27 2.02 -0.71 -0.10 112.91 115.13 3ikf h THR 47 Ca 0.24 -0.10 -0.02 0.00 0.77 0.00 0.00 66.41 67.30 3ikf h THR 47 Cb 0.27 0.73 -0.04 0.00 -1.74 0.00 0.00 68.15 67.38 3ikf h THR 47 CO -0.01 0.05 0.45 0.44 0.37 0.00 0.00 175.52 176.82 3ikf h ASP 48 N 0.29 1.06 -0.45 4.18 5.19 -1.01 0.89 116.42 126.57 3ikf h ASP 48 Ca 0.08 -0.11 -0.07 0.00 -0.62 0.00 0.00 57.03 56.32 3ikf h ASP 48 Cb -0.03 -0.27 -0.02 0.00 0.18 0.00 0.00 39.33 39.19 3ikf h ASP 48 CO -0.02 0.87 0.05 0.00 -3.12 0.00 0.00 179.24 177.02 3ikf h ALA 49 N 1.24 1.12 -0.17 3.45 0.00 -0.50 0.13 119.26 124.52 3ikf h ALA 49 Ca 0.30 -0.25 -0.16 0.00 0.00 0.00 0.00 54.91 54.80 3ikf h ALA 49 Cb 0.05 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 17.64 3ikf h ALA 49 CO -0.05 0.57 -0.53 -0.07 0.00 0.00 0.00 179.25 179.18 3ikf h LEU 50 N 0.79 0.76 -1.23 0.00 3.38 -0.66 -1.36 115.31 117.00 3ikf h LEU 50 Ca 0.16 -0.59 -0.04 0.00 0.09 0.00 0.00 57.88 57.50 3ikf h LEU 50 Cb 0.40 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.91 3ikf h LEU 50 CO 0.01 1.22 0.08 -0.26 0.09 0.00 0.00 178.44 179.59 3ikf h PHE 51 N 0.34 0.63 -0.30 1.13 0.04 -0.63 -2.56 116.94 115.59 3ikf h PHE 51 Ca -0.02 -0.05 -0.14 0.00 2.80 0.00 0.00 57.97 60.56 3ikf h PHE 51 Cb 1.15 -0.19 -0.01 0.00 2.20 0.00 0.00 35.95 39.11 3ikf h PHE 51 CO 0.09 0.55 -0.40 0.78 -0.60 0.00 0.00 178.31 178.74 3ikf h GLY 52 N 0.84 0.79 1.56 -1.45 0.00 -0.52 0.15 103.07 104.44 3ikf h GLY 52 Ca 0.14 -0.80 -0.10 0.00 0.00 0.00 0.00 47.33 46.56 3ikf h GLY 52 CO -0.00 0.72 -0.29 0.00 0.00 0.00 0.00 176.54 176.97 3ikf h ALA 53 N 0.96 1.03 -0.01 3.60 0.00 -1.09 -2.03 119.26 121.73 3ikf h ALA 53 Ca 0.05 -0.37 0.00 0.00 0.00 0.00 0.00 54.91 54.59 3ikf h ALA 53 Cb 0.94 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.61 3ikf h ALA 53 CO 0.09 0.58 -0.04 0.00 0.00 0.00 0.00 179.25 179.88 3ikf n ALA 54 N -2.49 2.68 -3.78 0.00 0.00 -0.98 -4.68 120.51 111.27 3ikf n ALA 54 Ca -0.01 -0.29 -0.26 0.00 0.00 0.00 0.00 53.44 52.88 3ikf n ALA 54 Cb 0.43 -1.35 0.04 0.00 0.00 0.00 0.00 19.45 18.57 3ikf n ALA 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3ikf n ALA 55 N -0.66 -1.54 -0.70 0.00 0.00 -0.68 -4.91 120.51 112.01 3ikf n ALA 55 Ca 0.19 0.11 0.09 0.00 0.00 0.00 0.00 53.44 53.82 3ikf n ALA 55 Cb 0.24 -3.79 0.34 0.00 0.00 0.00 0.00 19.45 16.24 3ikf n ALA 55 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3ikf n LEU 56 N -4.59 4.67 0.00 0.00 4.77 -0.05 -5.03 117.00 116.78 3ikf n LEU 56 Ca -0.08 -2.59 0.00 0.00 -0.03 0.00 0.00 56.01 53.30 3ikf n LEU 56 Cb 0.58 -0.56 0.00 0.00 -2.33 0.00 0.00 43.42 41.11 3ikf n LEU 56 CO 0.71 0.75 0.00 0.61 -1.33 0.00 0.00 177.39 178.13 3ikf n GLY 57 N 0.72 0.78 3.55 -0.72 0.00 -1.26 -4.95 105.19 103.31 3ikf n GLY 57 Ca 0.24 -0.97 -0.10 0.00 0.00 0.00 0.00 46.02 45.18 3ikf n GLY 57 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 3ikf s ASP 58 N -4.00 0.15 0.33 1.61 1.47 -1.26 -4.11 116.67 110.86 3ikf s ASP 58 Ca 0.00 -1.10 0.01 0.00 1.18 0.00 0.00 52.55 52.64 3ikf s ASP 58 Cb 0.00 0.60 0.56 0.00 -0.34 0.00 0.00 42.92 43.74 3ikf s ASP 58 CO 0.00 -1.18 1.97 -0.29 0.68 0.00 0.00 175.17 176.35 3ikf h ILE 59 N 2.24 1.18 -0.14 2.11 2.10 -1.91 -1.80 117.51 121.28 3ikf h ILE 59 Ca -0.28 -0.40 -0.03 0.00 1.08 0.00 0.00 64.86 65.24 3ikf h ILE 59 Cb 1.25 0.25 -0.01 0.00 -1.09 0.00 0.00 36.82 37.22 3ikf h ILE 59 CO 0.38 0.19 -0.05 1.23 -1.08 0.00 0.00 178.15 178.81 3ikf h GLY 60 N 0.93 0.22 1.82 8.18 0.00 -1.98 0.15 103.07 112.40 3ikf h GLY 60 Ca 0.24 -0.12 -0.21 0.00 0.00 0.00 0.00 47.33 47.24 3ikf h GLY 60 CO -0.05 0.11 -1.07 -0.09 0.00 0.00 0.00 176.54 175.44 3ikf h ARG 61 N 0.20 0.00 0.08 4.80 2.43 -1.78 -3.36 114.38 116.76 3ikf h ARG 61 Ca 0.05 0.00 -0.33 0.00 -0.81 0.00 0.00 59.98 58.88 3ikf h ARG 61 Cb 0.24 0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 29.76 3ikf h ARG 61 CO 0.01 0.86 -1.85 0.45 -1.51 0.00 0.00 179.97 177.94 3ikf h HIS 62 N 0.00 0.31 -1.93 2.20 3.86 -1.15 -3.49 115.15 114.95 3ikf h HIS 62 Ca -0.06 -0.23 0.00 0.00 -1.16 0.00 0.00 60.37 58.93 3ikf h HIS 62 Cb 1.77 -0.01 0.00 0.00 1.06 0.00 0.00 27.41 30.23 3ikf h HIS 62 CO 0.00 1.46 0.00 1.19 0.86 0.00 0.00 177.93 181.44 3ikf n PHE 63 N -3.32 0.00 -0.90 2.45 3.72 0.02 -5.10 117.46 114.34 3ikf n PHE 63 Ca -0.25 0.00 -0.36 0.00 -0.05 0.00 0.00 57.45 56.80 3ikf n PHE 63 Cb 1.05 0.00 0.08 0.00 -0.94 0.00 0.00 39.48 39.67 3ikf n PHE 63 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 176.76 176.31 3ikf n ASP 74 N 0.00 -3.66 0.26 4.37 5.68 -1.26 -4.59 116.55 117.34 3ikf n ASP 74 Ca 0.00 0.10 0.14 0.00 -0.50 0.00 0.00 54.79 54.53 3ikf n ASP 74 Cb 0.00 -0.81 0.61 0.00 -1.14 0.00 0.00 41.12 39.78 3ikf n ASP 74 CO 0.00 0.00 0.00 0.28 -1.33 0.00 0.00 177.20 176.15 3ikf h SER 75 N -1.32 0.00 0.05 -1.12 0.02 -1.96 -2.62 113.55 106.61 3ikf h SER 75 Ca -0.44 0.00 -0.20 0.00 -0.84 0.00 0.00 61.79 60.31 3ikf h SER 75 Cb 1.34 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.88 3ikf h SER 75 CO 0.28 0.10 -0.74 0.03 -1.14 0.00 0.00 176.83 175.36 3ikf h ARG 76 N 0.00 0.60 -0.83 3.45 3.08 -1.98 -0.04 114.38 118.66 3ikf h ARG 76 Ca -0.00 -0.48 -0.04 0.00 0.07 0.00 0.00 59.98 59.53 3ikf h ARG 76 Cb 0.57 0.10 -0.04 0.00 0.08 0.00 0.00 29.97 30.68 3ikf h ARG 76 CO 0.01 1.10 0.38 0.00 -1.07 0.00 0.00 179.97 180.39 3ikf h ALA 77 N 0.76 1.08 -0.42 0.04 0.00 -1.90 0.12 119.26 118.93 3ikf h ALA 77 Ca -0.04 -0.18 -0.13 0.00 0.00 0.00 0.00 54.91 54.57 3ikf h ALA 77 Cb 1.34 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 18.78 3ikf h ALA 77 CO 0.14 0.66 -0.25 -0.07 0.00 0.00 0.00 179.25 179.74 3ikf h LEU 78 N 1.20 0.90 -0.56 0.00 3.38 -1.37 0.12 115.31 118.98 3ikf h LEU 78 Ca 0.28 -0.35 -0.05 0.00 0.09 0.00 0.00 57.88 57.86 3ikf h LEU 78 Cb 0.15 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.63 3ikf h LEU 78 CO -0.03 1.10 0.16 0.25 0.09 0.00 0.00 178.44 180.01 3ikf h LEU 79 N 0.76 0.82 -1.00 1.67 5.85 -0.66 0.10 115.31 122.85 3ikf h LEU 79 Ca 0.10 -0.22 -0.02 0.00 0.84 0.00 0.00 57.88 58.58 3ikf h LEU 79 Cb 0.80 -0.22 -0.04 0.00 0.37 0.00 0.00 40.66 41.57 3ikf h LEU 79 CO 0.07 0.82 0.40 0.03 -0.34 0.00 0.00 178.44 179.42 3ikf h ARG 80 N 0.78 1.11 -0.33 1.25 3.08 -0.56 -0.78 114.38 118.94 3ikf h ARG 80 Ca 0.18 -0.14 -0.09 0.00 0.07 0.00 0.00 59.98 60.00 3ikf h ARG 80 Cb 0.30 -0.21 -0.01 0.00 0.08 0.00 0.00 29.97 30.13 3ikf h ARG 80 CO -0.00 0.83 -0.16 1.49 -1.07 0.00 0.00 179.97 181.06 3ikf h GLU 81 N 1.11 0.68 -0.17 0.04 4.57 -0.51 -1.56 114.58 118.74 3ikf h GLU 81 Ca 0.27 -0.30 0.05 0.00 -1.18 0.00 0.00 59.36 58.21 3ikf h GLU 81 Cb 0.07 -0.02 -0.05 0.00 -0.16 0.00 0.00 28.75 28.58 3ikf h GLU 81 CO -0.04 0.89 -0.17 0.00 -1.18 0.00 0.00 179.01 178.51 3ikf h ALA 83 N 0.87 1.16 0.12 0.00 0.00 -1.00 0.13 119.26 120.53 3ikf h ALA 83 Ca 0.11 0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.07 3ikf h ALA 83 Cb 0.36 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 3ikf h ALA 83 CO -0.29 0.00 -0.09 1.03 0.00 0.00 0.00 179.25 179.91 3ikf h SER 84 N 0.69 -0.22 -0.07 0.00 0.87 -0.48 -1.21 113.55 113.14 3ikf h SER 84 Ca 0.40 0.02 -0.04 0.00 -1.23 0.00 0.00 61.79 60.95 3ikf h SER 84 Cb 0.45 0.07 -0.01 0.00 -0.44 0.00 0.00 62.40 62.47 3ikf h SER 84 CO -0.29 -0.14 -0.05 0.03 -0.53 0.00 0.00 176.83 175.86 3ikf h ARG 85 N -0.21 0.28 -0.44 2.24 3.08 -0.14 0.21 114.38 119.40 3ikf h ARG 85 Ca -0.00 -0.05 -0.11 0.00 0.07 0.00 0.00 59.98 59.88 3ikf h ARG 85 Cb 0.18 -0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.18 3ikf h ARG 85 CO -0.00 0.35 -0.16 0.28 -1.07 0.00 0.00 179.97 179.36 3ikf h VAL 86 N 0.27 1.27 -0.40 2.04 2.07 -0.54 -2.12 116.25 118.85 3ikf h VAL 86 Ca 0.06 -1.30 -0.13 0.00 0.82 0.00 0.00 66.70 66.16 3ikf h VAL 86 Cb 0.27 1.18 -0.01 0.00 -1.52 0.00 0.00 31.29 31.20 3ikf h VAL 86 CO 0.01 0.44 -0.26 0.00 0.02 0.00 0.00 177.57 177.79 3ikf h ALA 87 N 0.85 0.79 -0.65 1.67 0.00 -0.57 -2.47 119.26 118.89 3ikf h ALA 87 Ca 0.11 -0.39 0.13 0.00 0.00 0.00 0.00 54.91 54.75 3ikf h ALA 87 Cb 0.72 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 18.32 3ikf h ALA 87 CO 0.05 0.65 0.44 0.37 0.00 0.00 0.00 179.25 180.76 3ikf h GLN 88 N 0.71 0.33 -0.00 0.00 5.75 -0.40 0.18 115.11 121.67 3ikf h GLN 88 Ca 0.09 -0.02 0.00 0.00 -0.15 0.00 0.00 58.65 58.57 3ikf h GLN 88 Cb 0.79 -0.07 0.00 0.00 1.07 0.00 0.00 27.48 29.27 3ikf h GLN 88 CO 0.07 0.22 -0.17 0.00 -2.65 0.00 0.00 178.83 176.29 3ikf n ALA 89 N -2.54 2.87 0.00 3.38 0.00 -0.82 -4.92 120.51 118.48 3ikf n ALA 89 Ca 0.12 -0.29 0.00 0.00 0.00 0.00 0.00 53.44 53.26 3ikf n ALA 89 Cb 0.47 -1.28 0.00 0.00 0.00 0.00 0.00 19.45 18.65 3ikf n ALA 89 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3ikf n GLY 90 N 1.33 1.06 3.75 0.00 0.00 0.63 -5.09 105.19 106.87 3ikf n GLY 90 Ca 0.13 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.82 3ikf n GLY 90 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3ikf s PHE 91 N -2.00 3.20 -0.04 1.61 0.08 -0.96 -4.41 117.98 115.47 3ikf s PHE 91 Ca 0.00 0.14 0.02 0.00 0.12 0.00 0.00 56.93 57.21 3ikf s PHE 91 Cb 0.00 -1.69 -0.03 0.00 -0.57 0.00 0.00 43.02 40.72 3ikf s PHE 91 CO 0.00 0.52 -0.07 0.00 -0.10 0.00 0.00 175.22 175.57 3ikf s ALA 92 N -1.20 3.01 -0.07 5.36 0.00 0.48 -3.80 121.76 125.54 3ikf s ALA 92 Ca 0.23 -0.94 -0.29 0.00 0.00 0.00 0.00 51.96 50.96 3ikf s ALA 92 Cb -0.12 -1.20 -0.02 0.00 0.00 0.00 0.00 23.12 21.78 3ikf s ALA 92 CO 0.14 0.59 0.94 0.42 0.00 0.00 0.00 175.76 177.86 3ikf s ILE 93 N -0.89 4.86 -0.23 0.00 1.01 -1.26 -0.95 121.20 123.74 3ikf s ILE 93 Ca 0.14 1.94 -0.17 0.00 0.00 0.00 0.00 60.65 62.56 3ikf s ILE 93 Cb -0.11 -4.27 -0.17 0.00 0.01 0.00 0.00 42.46 37.92 3ikf s ILE 93 CO 0.04 0.10 0.01 0.54 0.00 0.00 0.00 174.94 175.63 3ikf n ARG 94 N 4.45 0.59 -3.61 2.79 5.12 0.56 -4.95 116.66 121.61 3ikf n ARG 94 Ca 0.06 0.44 -0.10 0.00 -1.93 0.00 0.00 57.85 56.32 3ikf n ARG 94 Cb 0.50 -1.65 -0.02 0.00 -1.16 0.00 0.00 32.46 30.12 3ikf n ARG 94 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 3ikf s ASN 95 N -7.08 -0.42 -0.02 0.55 4.22 -1.07 -4.84 114.94 106.29 3ikf s ASN 95 Ca -0.32 -0.27 0.01 0.00 -2.14 0.00 0.00 52.86 50.14 3ikf s ASN 95 Cb 0.09 0.64 0.01 0.00 1.28 0.00 0.00 41.25 43.26 3ikf s ASN 95 CO 0.57 -1.10 -0.04 -0.69 -2.04 0.00 0.00 177.10 173.79 3ikf s VAL 96 N -3.82 0.41 0.10 3.54 1.01 -0.19 -1.55 120.40 119.89 3ikf s VAL 96 Ca 0.05 -0.16 0.05 0.00 0.00 0.00 0.00 61.98 61.93 3ikf s VAL 96 Cb -0.03 -0.39 -0.03 0.00 0.00 0.00 0.00 36.38 35.93 3ikf s VAL 96 CO -0.05 0.15 -0.12 -0.62 0.00 0.00 0.00 175.10 174.45 3ikf s ASP 97 N 0.27 1.69 0.24 3.32 2.15 -0.23 -0.75 116.67 123.35 3ikf s ASP 97 Ca -0.03 -0.76 -0.21 0.00 0.43 0.00 0.00 52.55 51.98 3ikf s ASP 97 Cb -0.07 -0.03 0.03 0.00 -0.30 0.00 0.00 42.92 42.56 3ikf s ASP 97 CO -0.00 -0.17 0.66 -0.94 -0.17 0.00 0.00 175.17 174.54 3ikf s SER 98 N -2.26 -0.34 -0.01 -0.34 1.04 -0.85 -0.76 113.70 110.18 3ikf s SER 98 Ca 0.05 -0.43 0.00 0.00 0.48 0.00 0.00 55.95 56.04 3ikf s SER 98 Cb -0.05 0.67 0.01 0.00 0.10 0.00 0.00 66.02 66.74 3ikf s SER 98 CO 0.02 -1.20 0.01 -0.89 0.98 0.00 0.00 173.24 172.15 3ikf s THR 99 N -3.87 -0.00 -0.15 2.02 2.01 -0.35 -1.44 115.64 113.86 3ikf s THR 99 Ca 0.08 0.05 -0.05 0.00 0.31 0.00 0.00 61.69 62.08 3ikf s THR 99 Cb -0.04 -0.04 -0.04 0.00 0.01 0.00 0.00 72.50 72.40 3ikf s THR 99 CO 0.00 0.03 0.02 -0.63 -0.69 0.00 0.00 174.62 173.35 3ikf s ILE 100 N 0.28 4.47 -0.31 1.82 1.01 0.14 -0.96 121.20 127.65 3ikf s ILE 100 Ca -0.02 -0.16 -0.03 0.00 0.00 0.00 0.00 60.65 60.43 3ikf s ILE 100 Cb -0.04 -2.97 0.04 0.00 0.01 0.00 0.00 42.46 39.51 3ikf s ILE 100 CO -0.01 0.51 0.03 -0.63 0.00 0.00 0.00 174.94 174.84 3ikf s ILE 101 N 0.03 3.27 -0.10 2.92 1.01 0.85 -0.73 121.20 128.45 3ikf s ILE 101 Ca 0.04 -1.25 -0.05 0.00 0.00 0.00 0.00 60.65 59.39 3ikf s ILE 101 Cb -0.13 -2.85 0.05 0.00 0.01 0.00 0.00 42.46 39.54 3ikf s ILE 101 CO 0.02 -0.10 0.22 0.00 0.00 0.00 0.00 174.94 175.07 3ikf s ALA 102 N 1.31 -0.47 0.13 9.38 0.00 0.37 -1.86 121.76 130.62 3ikf s ALA 102 Ca -0.04 0.90 -0.11 0.00 0.00 0.00 0.00 51.96 52.72 3ikf s ALA 102 Cb -0.19 -0.65 -0.08 0.00 0.00 0.00 0.00 23.12 22.20 3ikf s ALA 102 CO 0.00 -0.26 1.39 0.37 0.00 0.00 0.00 175.76 177.26 3ikf h GLN 103 N 7.40 0.81 -2.79 0.00 5.75 -1.81 -3.33 115.11 121.14 3ikf h GLN 103 Ca -0.37 -0.56 -0.09 0.00 -0.15 0.00 0.00 58.65 57.49 3ikf h GLN 103 Cb 1.15 0.08 -0.18 0.00 1.07 0.00 0.00 27.48 29.59 3ikf h GLN 103 CO 0.35 1.18 -0.10 0.00 -2.65 0.00 0.00 178.83 177.61 3ikf s ALA 104 N -3.99 -1.10 0.94 3.38 0.00 -1.26 -4.80 121.76 114.93 3ikf s ALA 104 Ca -0.10 0.55 -0.14 0.00 0.00 0.00 0.00 51.96 52.27 3ikf s ALA 104 Cb 0.10 0.17 0.21 0.00 0.00 0.00 0.00 23.12 23.59 3ikf s ALA 104 CO 0.89 -0.36 1.29 -1.25 0.00 0.00 0.00 175.76 176.32 3ikf s PRO 105 N -1.75 0.62 0.26 0.00 0.04 -1.26 -5.04 135.00 127.87 3ikf s PRO 105 Ca -0.10 -0.64 -0.30 0.00 0.04 0.00 0.00 61.00 60.00 3ikf s PRO 105 Cb -0.02 -1.92 -0.10 0.00 0.04 0.00 0.00 34.50 32.49 3ikf s PRO 105 CO 0.03 -2.37 1.43 -1.59 0.04 0.00 0.00 177.00 174.55 3ikf s LYS 106 N -5.80 4.26 -0.01 4.56 0.00 -1.26 -4.95 119.74 116.54 3ikf s LYS 106 Ca 0.75 2.31 0.11 0.00 0.00 0.00 0.00 55.97 59.14 3ikf s LYS 106 Cb -0.03 -3.10 -0.16 0.00 0.00 0.00 0.00 37.83 34.54 3ikf s LYS 106 CO 0.52 -0.41 0.27 1.28 0.00 0.00 0.00 175.35 177.01 3ikf n LEU 107 N 2.08 0.06 -0.31 2.77 4.77 -1.26 -4.68 117.00 120.44 3ikf n LEU 107 Ca 0.06 -0.06 0.15 0.00 -0.03 0.00 0.00 56.01 56.13 3ikf n LEU 107 Cb 0.40 0.00 0.32 0.00 -2.33 0.00 0.00 43.42 41.81 3ikf n LEU 107 CO 0.61 0.02 0.93 0.00 -1.33 0.00 0.00 177.39 177.61 3ikf h ALA 108 N 1.07 1.35 0.00 -1.18 0.00 -1.97 0.25 119.26 118.77 3ikf h ALA 108 Ca 0.00 0.25 0.00 0.00 0.00 0.00 0.00 54.91 55.16 3ikf h ALA 108 Cb 0.47 0.37 0.00 0.00 0.00 0.00 0.00 17.79 18.63 3ikf h ALA 108 CO 0.00 -0.53 0.00 -0.35 0.00 0.00 0.00 179.25 178.37 3ikf n PRO 109 N -5.28 0.15 0.00 0.00 -0.04 -1.26 -3.11 135.00 125.45 3ikf n PRO 109 Ca 0.23 0.19 0.02 0.00 -0.04 0.00 0.00 63.50 63.90 3ikf n PRO 109 Cb 0.76 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.72 3ikf n PRO 109 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 3ikf n HIS 110 N -1.32 0.00 -0.09 0.54 8.25 0.07 -4.76 115.22 117.90 3ikf n HIS 110 Ca 0.05 0.00 -0.10 0.00 -0.26 0.00 0.00 57.72 57.42 3ikf n HIS 110 Cb 0.11 0.00 -0.03 0.00 1.12 0.00 0.00 29.99 31.19 3ikf n HIS 110 CO 0.00 0.00 0.00 0.82 0.64 0.00 0.00 176.34 177.80 3ikf h ILE 111 N 0.59 1.16 -0.83 1.59 1.08 -1.48 -1.65 117.51 117.98 3ikf h ILE 111 Ca 0.00 -0.47 -0.02 0.00 -0.39 0.00 0.00 64.86 63.99 3ikf h ILE 111 Cb 0.16 0.95 -0.04 0.00 -3.07 0.00 0.00 36.82 34.82 3ikf h ILE 111 CO 0.00 0.16 0.44 0.44 -0.69 0.00 0.00 178.15 178.51 3ikf h ASP 112 N 0.31 1.04 -0.20 1.72 3.32 -1.86 -1.04 116.42 119.71 3ikf h ASP 112 Ca 0.10 -0.10 0.02 0.00 0.02 0.00 0.00 57.03 57.06 3ikf h ASP 112 Cb 0.14 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 39.41 3ikf h ASP 112 CO -0.01 0.85 0.08 0.00 -1.72 0.00 0.00 179.24 178.44 3ikf h ALA 113 N 1.24 0.23 -0.34 3.45 0.00 -1.83 0.54 119.26 122.55 3ikf h ALA 113 Ca 0.29 0.02 0.07 0.00 0.00 0.00 0.00 54.91 55.28 3ikf h ALA 113 Cb 0.04 -0.01 -0.07 0.00 0.00 0.00 0.00 17.79 17.76 3ikf h ALA 113 CO -0.05 -0.34 -0.10 0.52 0.00 0.00 0.00 179.25 179.28 3ikf h MET 114 N 0.18 -0.02 -0.55 0.00 2.86 -0.78 0.14 114.93 116.76 3ikf h MET 114 Ca 0.09 0.00 0.01 0.00 -2.06 0.00 0.00 59.70 57.73 3ikf h MET 114 Cb 0.04 0.01 -0.03 0.00 0.06 0.00 0.00 31.60 31.68 3ikf h MET 114 CO -0.08 -0.02 0.36 -0.09 1.06 0.00 0.00 176.91 178.15 3ikf h ARG 115 N -0.02 0.72 -0.43 1.72 2.43 -1.05 0.01 114.38 117.75 3ikf h ARG 115 Ca 0.17 -0.04 0.03 0.00 -0.81 0.00 0.00 59.98 59.33 3ikf h ARG 115 Cb 0.28 -0.16 -0.04 0.00 -0.42 0.00 0.00 29.97 29.63 3ikf h ARG 115 CO -0.36 0.47 0.21 0.00 -1.51 0.00 0.00 179.97 178.78 3ikf h ALA 116 N 1.20 0.53 -0.41 2.80 0.00 -0.40 -0.93 119.26 122.05 3ikf h ALA 116 Ca 0.20 0.02 0.02 0.00 0.00 0.00 0.00 54.91 55.15 3ikf h ALA 116 Cb -0.08 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 17.62 3ikf h ALA 116 CO -0.05 -0.14 0.25 -0.91 0.00 0.00 0.00 179.25 178.40 3ikf h ASN 117 N 0.43 0.41 -0.21 0.00 2.35 0.02 -2.26 115.58 116.32 3ikf h ASN 117 Ca 0.18 0.00 -0.06 0.00 -0.55 0.00 0.00 56.30 55.87 3ikf h ASN 117 Cb 0.09 -0.09 -0.01 0.00 0.05 0.00 0.00 38.32 38.37 3ikf h ASN 117 CO -0.13 0.29 -0.11 0.40 -1.65 0.00 0.00 177.43 176.23 3ikf h ILE 118 N 0.50 1.31 -0.98 2.81 2.04 -0.85 -1.45 117.51 120.90 3ikf h ILE 118 Ca 0.16 -1.19 0.07 0.00 1.00 0.00 0.00 64.86 64.90 3ikf h ILE 118 Cb -0.00 1.65 -0.07 0.00 -0.74 0.00 0.00 36.82 37.66 3ikf h ILE 118 CO -0.07 0.36 0.63 0.00 0.00 0.00 0.00 178.15 179.07 3ikf h ALA 119 N 0.69 1.37 -0.20 1.87 0.00 -1.15 -0.07 119.26 121.77 3ikf h ALA 119 Ca 0.04 -0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.89 3ikf h ALA 119 Cb 0.61 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 18.11 3ikf h ALA 119 CO 0.03 0.40 -0.07 0.00 0.00 0.00 0.00 179.25 179.61 3ikf h ALA 120 N 1.45 0.28 -0.29 0.00 0.00 -1.21 0.19 119.26 119.67 3ikf h ALA 120 Ca 0.43 -0.27 -0.02 0.00 0.00 0.00 0.00 54.91 55.05 3ikf h ALA 120 Cb 0.19 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 3ikf h ALA 120 CO -0.18 0.09 0.09 -0.44 0.00 0.00 0.00 179.25 178.81 3ikf h ASP 121 N 0.11 0.37 -0.30 0.00 3.32 -0.89 -2.81 116.42 116.22 3ikf h ASP 121 Ca 0.05 -0.04 0.00 0.00 0.02 0.00 0.00 57.03 57.06 3ikf h ASP 121 Cb 0.54 -0.10 0.00 0.00 0.22 0.00 0.00 39.33 40.00 3ikf h ASP 121 CO 0.02 0.36 0.00 0.18 -1.72 0.00 0.00 179.24 178.09 3ikf n LEU 122 N -4.39 3.29 -3.69 1.55 4.77 -0.07 -4.50 117.00 113.95 3ikf n LEU 122 Ca 0.01 -1.35 -0.24 0.00 -0.03 0.00 0.00 56.01 54.40 3ikf n LEU 122 Cb 0.15 -0.19 0.03 0.00 -2.33 0.00 0.00 43.42 41.08 3ikf n LEU 122 CO 0.37 0.68 -0.09 -0.67 -1.33 0.00 0.00 177.39 176.34 3ikf n ASP 123 N 1.41 -2.69 -4.29 -1.43 2.03 -0.38 -4.98 116.55 106.22 3ikf n ASP 123 Ca 0.18 -0.90 -0.23 0.00 0.52 0.00 0.00 54.79 54.37 3ikf n ASP 123 Cb 0.59 -3.81 -0.12 0.00 -0.72 0.00 0.00 41.12 37.07 3ikf n ASP 123 CO 0.00 0.00 0.00 -0.76 -1.92 0.00 0.00 177.20 174.52 3ikf s LEU 124 N -6.55 2.34 0.68 -2.67 1.43 0.51 -5.04 118.68 109.38 3ikf s LEU 124 Ca 0.18 -0.74 -0.13 0.00 -1.03 0.00 0.00 54.13 52.41 3ikf s LEU 124 Cb -0.05 -0.85 0.01 0.00 0.03 0.00 0.00 46.19 45.32 3ikf s LEU 124 CO 0.83 0.02 1.08 -2.16 0.23 0.00 0.00 176.35 176.36 3ikf s PRO 125 N -2.17 2.83 0.55 1.29 0.04 -1.26 -4.43 135.00 131.85 3ikf s PRO 125 Ca 0.09 1.21 0.24 0.00 0.04 0.00 0.00 61.00 62.58 3ikf s PRO 125 Cb -0.09 -1.97 1.45 0.00 0.04 0.00 0.00 34.50 33.93 3ikf s PRO 125 CO 0.05 -1.21 2.06 -0.07 0.04 0.00 0.00 177.00 177.87 3ikf h LEU 126 N -0.27 0.00 0.00 -3.56 3.38 -1.93 -2.30 115.31 110.63 3ikf h LEU 126 Ca -0.45 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.52 3ikf h LEU 126 Cb 1.23 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.98 3ikf h LEU 126 CO 0.55 0.00 0.00 -0.90 0.09 0.00 0.00 178.44 178.18 3ikf n ASP 127 N -4.23 0.00 -0.60 -0.43 5.75 -1.26 -2.63 116.55 113.15 3ikf n ASP 127 Ca 0.04 -0.06 0.05 0.00 -0.01 0.00 0.00 54.79 54.82 3ikf n ASP 127 Cb 0.40 -0.28 0.14 0.00 -1.03 0.00 0.00 41.12 40.34 3ikf n ASP 127 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 3ikf n ARG 128 N -1.28 2.58 -4.52 0.11 1.74 -0.86 -4.96 116.66 109.46 3ikf n ARG 128 Ca 0.11 -1.93 -0.24 0.00 -0.77 0.00 0.00 57.85 55.02 3ikf n ARG 128 Cb 0.19 -1.26 -0.17 0.00 -1.02 0.00 0.00 32.46 30.21 3ikf n ARG 128 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 3ikf s VAL 129 N -0.99 1.09 0.01 1.55 1.01 -1.08 -1.02 120.40 120.97 3ikf s VAL 129 Ca 0.21 -0.45 0.01 0.00 0.00 0.00 0.00 61.98 61.76 3ikf s VAL 129 Cb 0.11 -1.00 -0.01 0.00 0.00 0.00 0.00 36.38 35.48 3ikf s VAL 129 CO 0.15 0.35 -0.05 0.21 0.00 0.00 0.00 175.10 175.76 3ikf s ASN 130 N 0.73 0.52 -0.03 3.32 2.47 0.07 -4.97 114.94 117.05 3ikf s ASN 130 Ca -0.13 -0.27 0.01 0.00 0.42 0.00 0.00 52.86 52.88 3ikf s ASN 130 Cb -0.16 -0.00 0.02 0.00 -1.45 0.00 0.00 41.25 39.66 3ikf s ASN 130 CO 0.03 -0.08 -0.02 -0.69 -3.72 0.00 0.00 177.10 172.62 3ikf s VAL 131 N -0.66 0.32 0.05 -5.21 1.01 -1.26 -2.01 120.40 112.64 3ikf s VAL 131 Ca -0.04 -0.03 0.07 0.00 0.00 0.00 0.00 61.98 61.97 3ikf s VAL 131 Cb -0.05 -0.37 -0.03 0.00 0.00 0.00 0.00 36.38 35.94 3ikf s VAL 131 CO -0.00 0.16 -0.19 -0.54 0.00 0.00 0.00 175.10 174.53 3ikf s LYS 132 N 0.76 1.21 0.04 2.72 1.02 -0.52 -4.96 119.74 120.02 3ikf s LYS 132 Ca -0.09 -0.92 0.08 0.00 0.02 0.00 0.00 55.97 55.07 3ikf s LYS 132 Cb -0.12 -1.32 -0.03 0.00 -0.52 0.00 0.00 37.83 35.85 3ikf s LYS 132 CO -0.01 0.33 -0.24 0.00 -0.92 0.00 0.00 175.35 174.51 3ikf s ALA 133 N -0.87 2.04 0.00 5.17 0.00 -1.26 0.27 121.76 127.11 3ikf s ALA 133 Ca 0.05 -1.17 -0.10 0.00 0.00 0.00 0.00 51.96 50.74 3ikf s ALA 133 Cb -0.09 -0.42 0.01 0.00 0.00 0.00 0.00 23.12 22.62 3ikf s ALA 133 CO 0.02 0.48 0.21 0.15 0.00 0.00 0.00 175.76 176.62 3ikf s LYS 134 N -1.19 0.58 0.62 0.00 -0.14 0.10 -4.92 119.74 114.79 3ikf s LYS 134 Ca 0.10 -0.35 0.04 0.00 -1.36 0.00 0.00 55.97 54.40 3ikf s LYS 134 Cb -0.09 0.25 0.09 0.00 -1.68 0.00 0.00 37.83 36.39 3ikf s LYS 134 CO 0.02 -0.15 0.86 0.95 -0.76 0.00 0.00 175.35 176.26 3ikf s THR 135 N -1.50 2.30 -0.29 2.17 -4.23 -1.25 -0.48 115.64 112.35 3ikf s THR 135 Ca -0.13 -0.77 0.11 0.00 -1.18 0.00 0.00 61.69 59.71 3ikf s THR 135 Cb -0.06 -2.52 0.59 0.00 1.34 0.00 0.00 72.50 71.85 3ikf s THR 135 CO 0.02 0.00 1.59 -3.20 -0.54 0.00 0.00 174.62 172.49 3ikf n ASN 136 N -2.48 3.58 -4.16 3.99 5.15 -1.26 -4.79 115.26 115.29 3ikf n ASN 136 Ca 0.14 -3.42 -0.33 0.00 -0.60 0.00 0.00 54.58 50.36 3ikf n ASN 136 Cb 0.61 -0.66 -0.03 0.00 -0.53 0.00 0.00 39.78 39.17 3ikf n ASN 136 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 3ikf n GLU 137 N -0.73 -3.19 -1.43 1.20 -0.58 -1.26 -0.93 120.64 113.71 3ikf n GLU 137 Ca 0.35 0.38 -0.15 0.00 -0.42 0.00 0.00 57.16 57.32 3ikf n GLU 137 Cb 1.16 -4.93 -0.06 0.00 -0.57 0.00 0.00 31.44 27.04 3ikf n GLU 137 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 3ikf n LYS 138 N -4.41 -1.27 -3.83 3.49 4.76 -1.26 -4.98 118.16 110.66 3ikf n LYS 138 Ca -0.03 1.01 -0.36 0.00 -2.87 0.00 0.00 58.31 56.06 3ikf n LYS 138 Cb 0.54 -5.25 -0.07 0.00 -1.84 0.00 0.00 35.03 28.42 3ikf n LYS 138 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3ikf s LEU 139 N -3.38 4.34 0.00 -0.35 1.43 -0.11 -4.56 118.68 116.05 3ikf s LEU 139 Ca 0.00 0.40 0.00 0.00 -1.03 0.00 0.00 54.13 53.50 3ikf s LEU 139 Cb 0.00 -2.08 0.00 0.00 0.03 0.00 0.00 46.19 44.14 3ikf s LEU 139 CO 0.00 0.34 0.00 0.61 0.23 0.00 0.00 176.35 177.53 3ikf n GLY 140 N 2.45 -1.21 0.37 -3.19 0.00 -1.26 -0.82 105.19 101.53 3ikf n GLY 140 Ca -0.19 -1.07 0.12 0.00 0.00 0.00 0.00 46.02 44.87 3ikf n GLY 140 CO 0.00 0.00 0.00 0.10 0.00 0.00 0.00 173.32 173.42 3ikf h TYR 141 N -0.17 0.88 -0.70 1.61 -0.00 -1.97 -0.02 116.97 116.60 3ikf h TYR 141 Ca 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 58.73 58.73 3ikf h TYR 141 Cb 0.17 -0.28 -0.03 0.00 0.00 0.00 0.00 36.73 36.59 3ikf h TYR 141 CO 0.00 0.31 0.30 -0.07 -0.00 0.00 0.00 178.16 178.71 3ikf h LEU 142 N 0.74 0.95 -1.05 0.10 3.38 -1.81 0.14 115.31 117.75 3ikf h LEU 142 Ca 0.47 -0.16 -0.09 0.00 0.09 0.00 0.00 57.88 58.19 3ikf h LEU 142 Cb 0.72 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.21 3ikf h LEU 142 CO -0.23 0.84 -0.45 1.23 0.09 0.00 0.00 178.44 179.92 3ikf h GLY 143 N 0.99 0.00 0.14 0.83 0.00 0.85 -2.00 103.07 103.88 3ikf h GLY 143 Ca 0.24 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.57 3ikf h GLY 143 CO -0.02 0.00 0.00 0.54 0.00 0.00 0.00 176.54 177.06 3ikf n ARG 144 N -3.87 1.34 -3.01 4.80 1.74 -0.50 -4.50 116.66 112.67 3ikf n ARG 144 Ca -0.01 -0.51 -0.14 0.00 -0.77 0.00 0.00 57.85 56.42 3ikf n ARG 144 Cb 0.49 -1.44 0.04 0.00 -1.02 0.00 0.00 32.46 30.53 3ikf n ARG 144 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3ikf n GLY 145 N 1.05 -0.01 0.05 -0.13 0.00 -0.75 -4.93 105.19 100.46 3ikf n GLY 145 Ca 0.19 -0.14 0.11 0.00 0.00 0.00 0.00 46.02 46.18 3ikf n GLY 145 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3ikf n GLU 146 N -3.10 0.63 -3.97 1.61 1.02 0.46 -4.76 120.64 112.54 3ikf n GLU 146 Ca -0.02 -0.08 -0.12 0.00 -0.02 0.00 0.00 57.16 56.92 3ikf n GLU 146 Cb 0.55 -1.63 -0.02 0.00 -0.02 0.00 0.00 31.44 30.32 3ikf n GLU 146 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 3ikf s GLY 147 N -4.43 0.93 -0.02 0.62 0.00 -1.23 -1.32 107.32 101.86 3ikf s GLY 147 Ca -0.05 -1.13 0.02 0.00 0.00 0.00 0.00 44.72 43.56 3ikf s GLY 147 CO 0.86 -0.67 -0.07 -0.42 0.00 0.00 0.00 173.10 172.80 3ikf s ILE 148 N -2.90 0.59 0.10 0.90 1.01 -0.53 -4.57 121.20 115.80 3ikf s ILE 148 Ca 0.23 -0.27 0.07 0.00 0.00 0.00 0.00 60.65 60.68 3ikf s ILE 148 Cb -0.02 -0.53 -0.04 0.00 0.01 0.00 0.00 42.46 41.88 3ikf s ILE 148 CO 0.15 0.19 -0.10 -0.70 0.00 0.00 0.00 174.94 174.48 3ikf s GLU 149 N 0.13 2.13 0.00 2.79 2.12 -0.78 -2.13 118.70 122.96 3ikf s GLU 149 Ca -0.01 -1.02 0.03 0.00 0.36 0.00 0.00 54.97 54.32 3ikf s GLU 149 Cb -0.06 -2.30 -0.01 0.00 0.26 0.00 0.00 34.13 32.01 3ikf s GLU 149 CO -0.00 0.51 -0.09 0.00 -0.54 0.00 0.00 175.26 175.13 3ikf s ALA 150 N -1.21 0.77 0.13 6.30 0.00 -0.02 -0.10 121.76 127.64 3ikf s ALA 150 Ca 0.21 -0.45 0.11 0.00 0.00 0.00 0.00 51.96 51.83 3ikf s ALA 150 Cb -0.11 -0.17 -0.04 0.00 0.00 0.00 0.00 23.12 22.80 3ikf s ALA 150 CO 0.13 0.17 -0.26 -0.65 0.00 0.00 0.00 175.76 175.16 3ikf s GLN 151 N -0.39 1.37 0.00 0.00 -0.21 -0.14 -0.94 119.66 119.36 3ikf s GLN 151 Ca 0.02 -1.34 -0.09 0.00 0.02 0.00 0.00 55.36 53.97 3ikf s GLN 151 Cb -0.04 -1.82 0.00 0.00 1.00 0.00 0.00 33.01 32.15 3ikf s GLN 151 CO -0.00 0.43 0.17 0.00 -2.12 0.00 0.00 175.29 173.77 3ikf s ALA 152 N -1.14 -0.40 -0.02 6.09 0.00 -0.22 -1.21 121.76 124.85 3ikf s ALA 152 Ca 0.14 -0.08 0.03 0.00 0.00 0.00 0.00 51.96 52.05 3ikf s ALA 152 Cb -0.10 0.13 -0.00 0.00 0.00 0.00 0.00 23.12 23.15 3ikf s ALA 152 CO 0.06 -0.23 -0.11 0.00 0.00 0.00 0.00 175.76 175.48 3ikf s ALA 153 N -1.52 1.00 -0.03 0.00 0.00 0.06 -0.43 121.76 120.85 3ikf s ALA 153 Ca -0.14 -0.43 0.03 0.00 0.00 0.00 0.00 51.96 51.42 3ikf s ALA 153 Cb -0.06 -0.33 -0.00 0.00 0.00 0.00 0.00 23.12 22.72 3ikf s ALA 153 CO 0.01 0.19 -0.12 0.00 0.00 0.00 0.00 175.76 175.84 3ikf s ALA 154 N 0.04 1.07 -0.17 0.00 0.00 -0.21 -1.06 121.76 121.43 3ikf s ALA 154 Ca -0.01 -0.47 -0.05 0.00 0.00 0.00 0.00 51.96 51.44 3ikf s ALA 154 Cb -0.08 -0.35 -0.03 0.00 0.00 0.00 0.00 23.12 22.66 3ikf s ALA 154 CO 0.00 0.20 -0.01 -1.17 0.00 0.00 0.00 175.76 174.78 3ikf s LEU 155 N 0.04 3.32 0.28 0.00 2.96 -0.60 -1.13 118.68 123.55 3ikf s LEU 155 Ca -0.01 -0.13 0.05 0.00 -0.22 0.00 0.00 54.13 53.82 3ikf s LEU 155 Cb -0.08 -1.82 -0.06 0.00 0.50 0.00 0.00 46.19 44.73 3ikf s LEU 155 CO 0.01 0.14 -0.02 0.68 -1.32 0.00 0.00 176.35 175.83 3ikf s VAL 156 N 0.57 1.40 0.01 1.68 -7.23 -0.50 -0.32 120.40 116.01 3ikf s VAL 156 Ca -0.02 -2.07 0.02 0.00 -1.81 0.00 0.00 61.98 58.10 3ikf s VAL 156 Cb -0.14 -2.50 -0.01 0.00 0.56 0.00 0.00 36.38 34.30 3ikf s VAL 156 CO 0.02 -0.25 -0.05 0.54 -0.31 0.00 0.00 175.10 175.06 3ikf s VAL 157 N -3.17 0.38 -2.55 1.32 0.11 -0.12 -0.94 120.40 115.43 3ikf s VAL 157 Ca 0.31 -0.37 0.28 0.00 -2.93 0.00 0.00 61.98 59.26 3ikf s VAL 157 Cb 0.05 -0.36 0.51 0.00 -1.53 0.00 0.00 36.38 35.06 3ikf s VAL 157 CO 0.12 -0.00 1.69 -1.14 -3.33 0.00 0.00 175.10 172.44