#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3itw s SER -1 N 0.00 6.90 -0.10 1.61 0.01 -1.26 -5.09 113.70 115.77 3itw s SER -1 Ca 0.00 1.35 -0.03 0.00 1.31 0.00 0.00 55.95 58.57 3itw s SER -1 Cb 0.00 -2.40 0.05 0.00 0.21 0.00 0.00 66.02 63.88 3itw s SER -1 CO 0.00 -0.11 0.09 -1.00 0.41 0.00 0.00 173.24 172.63 3itw s HIS 0 N -1.79 0.08 0.25 2.43 0.09 -1.26 -4.94 115.29 110.15 3itw s HIS 0 Ca 0.49 0.05 -0.30 0.00 -0.00 0.00 0.00 55.06 55.31 3itw s HIS 0 Cb -0.13 -0.54 -0.11 0.00 -0.00 0.00 0.00 32.58 31.80 3itw s HIS 0 CO 0.19 -0.34 1.51 -1.64 -0.00 0.00 0.00 174.74 174.46 3itw s MET 1 N 2.17 4.21 -0.16 1.40 1.00 -1.26 -4.82 119.30 121.84 3itw s MET 1 Ca 0.04 2.41 -0.03 0.00 0.00 0.00 0.00 55.69 58.11 3itw s MET 1 Cb -0.14 -3.09 -0.02 0.00 0.00 0.00 0.00 34.83 31.59 3itw s MET 1 CO -0.06 -0.52 -0.07 0.08 0.00 0.00 0.00 175.02 174.45 3itw s VAL 2 N 0.17 3.55 -0.28 -6.03 1.01 -1.26 -0.10 120.40 117.46 3itw s VAL 2 Ca 0.62 -0.47 -0.04 0.00 0.00 0.00 0.00 61.98 62.09 3itw s VAL 2 Cb -0.44 -2.55 0.02 0.00 0.00 0.00 0.00 36.38 33.41 3itw s VAL 2 CO 0.43 0.49 0.02 -0.69 0.00 0.00 0.00 175.10 175.35 3itw s VAL 3 N 0.54 3.48 -0.04 2.92 1.01 0.77 -4.97 120.40 124.12 3itw s VAL 3 Ca -0.05 -0.88 -0.22 0.00 0.00 0.00 0.00 61.98 60.83 3itw s VAL 3 Cb -0.15 -2.81 -0.04 0.00 0.00 0.00 0.00 36.38 33.38 3itw s VAL 3 CO 0.03 0.10 0.66 -0.70 0.00 0.00 0.00 175.10 175.20 3itw s GLU 4 N 1.41 4.41 -0.02 2.72 2.12 -1.26 -0.57 118.70 127.51 3itw s GLU 4 Ca 0.01 0.83 0.01 0.00 0.36 0.00 0.00 54.97 56.18 3itw s GLU 4 Cb -0.17 -3.41 0.01 0.00 0.26 0.00 0.00 34.13 30.82 3itw s GLU 4 CO -0.00 0.17 -0.03 -0.51 -0.54 0.00 0.00 175.26 174.34 3itw s LEU 5 N 0.45 1.57 -0.13 2.70 1.02 -0.26 -4.94 118.68 119.09 3itw s LEU 5 Ca 0.35 -0.08 -0.14 0.00 0.02 0.00 0.00 54.13 54.28 3itw s LEU 5 Cb -0.18 -0.29 -0.05 0.00 0.02 0.00 0.00 46.19 45.69 3itw s LEU 5 CO 0.18 -0.02 0.33 0.00 0.02 0.00 0.00 176.35 176.86 3itw s ALA 6 N 0.51 3.60 0.00 4.21 0.00 -1.26 -1.42 121.76 127.41 3itw s ALA 6 Ca -0.06 -0.39 0.05 0.00 0.00 0.00 0.00 51.96 51.57 3itw s ALA 6 Cb -0.09 -2.41 -0.02 0.00 0.00 0.00 0.00 23.12 20.61 3itw s ALA 6 CO -0.01 0.16 -0.16 0.71 0.00 0.00 0.00 175.76 176.46 3itw s TYR 7 N 0.19 1.43 0.20 0.00 1.51 0.72 -4.82 117.35 116.59 3itw s TYR 7 Ca 0.19 -0.30 -0.08 0.00 -1.01 0.00 0.00 57.07 55.87 3itw s TYR 7 Cb -0.14 -0.90 0.14 0.00 -0.11 0.00 0.00 41.96 40.95 3itw s TYR 7 CO 0.06 0.00 1.75 1.15 -1.11 0.00 0.00 175.55 177.40 3itw h THR 8 N 4.66 1.26 -2.91 -0.71 2.02 -1.94 -0.57 112.91 114.72 3itw h THR 8 Ca -0.37 -0.89 -0.61 0.00 0.77 0.00 0.00 66.41 65.31 3itw h THR 8 Cb 1.16 0.42 -0.40 0.00 -1.74 0.00 0.00 68.15 67.59 3itw h THR 8 CO 0.47 0.35 -0.74 -0.62 0.37 0.00 0.00 175.52 175.36 3itw s ASP 9 N -6.38 3.55 0.44 4.18 3.68 -1.26 -4.76 116.67 116.12 3itw s ASP 9 Ca -0.12 -3.03 0.15 0.00 2.13 0.00 0.00 52.55 51.68 3itw s ASP 9 Cb 0.15 -1.10 1.06 0.00 -1.45 0.00 0.00 42.92 41.58 3itw s ASP 9 CO 0.84 -0.20 1.97 -0.65 0.13 0.00 0.00 175.17 177.26 3itw h PRO 10 N 6.19 0.37 0.08 4.34 0.11 -1.79 -0.73 132.00 140.56 3itw h PRO 10 Ca 0.08 -0.02 0.01 0.00 0.11 0.00 0.00 66.00 66.18 3itw h PRO 10 Cb 0.88 -0.08 -0.02 0.00 0.11 0.00 0.00 31.00 31.88 3itw h PRO 10 CO 0.53 0.24 -0.15 -0.44 -0.21 0.00 0.00 178.00 177.97 3itw h ASP 11 N 0.38 -0.43 0.00 -2.05 3.32 -1.95 -0.73 116.42 114.97 3itw h ASP 11 Ca 0.29 0.05 -0.14 0.00 0.02 0.00 0.00 57.03 57.25 3itw h ASP 11 Cb 0.61 0.16 -0.01 0.00 0.22 0.00 0.00 39.33 40.32 3itw h ASP 11 CO -0.08 -0.22 -0.43 0.03 -1.72 0.00 0.00 179.24 176.82 3itw h ARG 12 N -0.29 0.53 -0.27 3.56 2.47 -1.85 -2.85 114.38 115.66 3itw h ARG 12 Ca 0.03 -0.28 -0.02 0.00 -1.26 0.00 0.00 59.98 58.45 3itw h ARG 12 Cb 0.32 0.01 -0.01 0.00 -1.65 0.00 0.00 29.97 28.64 3itw h ARG 12 CO -0.09 0.86 0.10 0.00 0.56 0.00 0.00 179.97 181.40 3itw h ALA 13 N 1.10 0.36 0.09 0.04 0.00 -1.01 0.18 119.26 120.02 3itw h ALA 13 Ca 0.03 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.81 3itw h ALA 13 Cb 0.93 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.61 3itw h ALA 13 CO 0.08 -0.03 -0.07 0.28 0.00 0.00 0.00 179.25 179.51 3itw h VAL 14 N 0.29 0.84 -0.08 0.00 2.07 -1.15 0.12 116.25 118.33 3itw h VAL 14 Ca 0.09 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.65 3itw h VAL 14 Cb 0.21 0.84 -0.06 0.00 -1.52 0.00 0.00 31.29 30.76 3itw h VAL 14 CO -0.01 0.00 -0.27 -0.78 0.02 0.00 0.00 177.57 176.53 3itw h ASP 15 N -0.17 -0.84 -0.28 0.57 3.58 -1.47 -0.74 116.42 117.07 3itw h ASP 15 Ca -0.00 0.12 0.06 0.00 0.42 0.00 0.00 57.03 57.63 3itw h ASP 15 Cb 0.16 0.36 -0.06 0.00 1.72 0.00 0.00 39.33 41.51 3itw h ASP 15 CO -0.01 -0.33 -0.10 -0.25 -2.88 0.00 0.00 179.24 175.67 3itw h TRP 16 N -0.37 -0.23 -0.63 0.28 7.01 -0.82 -0.63 115.95 120.56 3itw h TRP 16 Ca 0.09 0.03 -0.09 0.00 2.11 0.00 0.00 58.89 61.02 3itw h TRP 16 Cb 0.50 0.15 -0.02 0.00 -2.10 0.00 0.00 29.16 27.68 3itw h TRP 16 CO -0.35 -0.16 0.03 -0.07 -2.79 0.00 0.00 178.44 175.11 3itw h LEU 17 N -0.04 1.07 0.07 0.65 3.38 -0.47 0.17 115.31 120.13 3itw h LEU 17 Ca 0.14 -0.29 -0.00 0.00 0.09 0.00 0.00 57.88 57.82 3itw h LEU 17 Cb 0.26 -0.29 0.00 0.00 0.09 0.00 0.00 40.66 40.73 3itw h LEU 17 CO -0.32 1.09 -0.03 0.58 0.09 0.00 0.00 178.44 179.85 3itw h VAL 18 N 1.01 1.05 -0.14 1.22 2.07 -1.04 -1.83 116.25 118.59 3itw h VAL 18 Ca 0.18 -0.42 -0.01 0.00 0.82 0.00 0.00 66.70 67.28 3itw h VAL 18 Cb 0.53 1.32 -0.01 0.00 -1.52 0.00 0.00 31.29 31.62 3itw h VAL 18 CO 0.03 0.10 0.05 -0.09 0.02 0.00 0.00 177.57 177.68 3itw h ARG 19 N -0.28 0.20 0.11 1.57 2.43 -0.88 -1.25 114.38 116.28 3itw h ARG 19 Ca -0.01 -0.04 -0.22 0.00 -0.81 0.00 0.00 59.98 58.90 3itw h ARG 19 Cb 0.24 -0.03 0.00 0.00 -0.42 0.00 0.00 29.97 29.76 3itw h ARG 19 CO 0.02 0.30 -1.09 0.28 -1.51 0.00 0.00 179.97 177.97 3itw h VAL 20 N 0.06 1.25 0.00 0.20 2.07 -0.76 -3.38 116.25 115.69 3itw h VAL 20 Ca 0.05 -2.43 0.00 0.00 0.82 0.00 0.00 66.70 65.14 3itw h VAL 20 Cb 0.18 2.90 0.00 0.00 -1.52 0.00 0.00 31.29 32.85 3itw h VAL 20 CO -0.00 0.67 -1.14 0.49 0.02 0.00 0.00 177.57 177.61 3itw n PHE 21 N -4.08 0.01 -1.72 1.57 0.99 -0.71 -4.29 117.46 109.24 3itw n PHE 21 Ca -0.21 0.00 -0.07 0.00 -0.00 0.00 0.00 57.45 57.18 3itw n PHE 21 Cb 0.83 -0.12 -0.01 0.00 -1.00 0.00 0.00 39.48 39.18 3itw n PHE 21 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.76 177.17 3itw n GLY 22 N 1.45 0.45 3.76 1.37 0.00 -0.47 -5.00 105.19 106.74 3itw n GLY 22 Ca 0.03 -0.67 -0.30 0.00 0.00 0.00 0.00 46.02 45.08 3itw n GLY 22 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3itw s PHE 23 N -2.30 2.56 -0.11 1.61 0.08 -1.20 -4.98 117.98 113.64 3itw s PHE 23 Ca 0.00 1.37 0.03 0.00 0.12 0.00 0.00 56.93 58.45 3itw s PHE 23 Cb 0.00 -3.09 0.00 0.00 -0.57 0.00 0.00 43.02 39.36 3itw s PHE 23 CO 0.00 -1.97 -0.22 0.50 -0.10 0.00 0.00 175.22 173.42 3itw s ARG 24 N -4.96 3.08 0.03 0.44 3.52 -0.27 -4.40 118.95 116.38 3itw s ARG 24 Ca 0.62 -0.85 -0.30 0.00 -0.13 0.00 0.00 55.73 55.06 3itw s ARG 24 Cb -0.17 -2.37 -0.07 0.00 -1.56 0.00 0.00 34.95 30.78 3itw s ARG 24 CO 0.56 0.14 1.65 -1.17 -0.81 0.00 0.00 175.30 175.67 3itw s LEU 25 N 0.46 4.35 -0.22 -0.88 0.20 -1.26 -0.28 118.68 121.05 3itw s LEU 25 Ca -0.15 2.39 0.05 0.00 0.69 0.00 0.00 54.13 57.11 3itw s LEU 25 Cb -0.17 -3.55 -0.17 0.00 -0.43 0.00 0.00 46.19 41.87 3itw s LEU 25 CO 0.06 -0.89 -0.15 0.18 -0.29 0.00 0.00 176.35 175.26 3itw n LEU 26 N 6.15 2.35 -3.64 -0.68 4.77 0.18 -4.90 117.00 121.23 3itw n LEU 26 Ca 0.16 -0.10 -0.14 0.00 -0.03 0.00 0.00 56.01 55.90 3itw n LEU 26 Cb 0.41 -0.56 -0.08 0.00 -2.33 0.00 0.00 43.42 40.87 3itw n LEU 26 CO 0.63 0.80 0.33 -0.22 -1.33 0.00 0.00 177.39 177.60 3itw s LEU 27 N -6.16 -0.41 0.05 2.23 0.20 -1.12 -4.97 118.68 108.49 3itw s LEU 27 Ca -0.27 1.13 0.04 0.00 0.69 0.00 0.00 54.13 55.72 3itw s LEU 27 Cb 0.08 2.20 -0.02 0.00 -0.43 0.00 0.00 46.19 48.02 3itw s LEU 27 CO 0.59 -0.30 -0.11 0.00 -0.29 0.00 0.00 176.35 176.24 3itw s ARG 28 N -0.01 0.70 -0.02 1.98 1.04 -1.26 -0.71 118.95 120.67 3itw s ARG 28 Ca -0.03 -0.77 -0.01 0.00 -1.04 0.00 0.00 55.73 53.89 3itw s ARG 28 Cb -0.04 -0.62 0.02 0.00 -2.04 0.00 0.00 34.95 32.27 3itw s ARG 28 CO 0.03 0.14 0.04 -1.14 -0.04 0.00 0.00 175.30 174.33 3itw s GLN 29 N -1.39 0.01 0.88 3.89 0.74 0.77 -4.52 119.66 120.05 3itw s GLN 29 Ca -0.04 0.13 -0.15 0.00 0.05 0.00 0.00 55.36 55.35 3itw s GLN 29 Cb -0.09 -0.10 0.21 0.00 1.10 0.00 0.00 33.01 34.13 3itw s GLN 29 CO 0.01 -0.08 1.09 -0.35 -0.55 0.00 0.00 175.29 175.41 3itw n PRO 30 N 3.58 -1.49 -0.12 1.67 -0.04 -1.26 -0.90 135.00 136.43 3itw n PRO 30 Ca -0.19 -1.69 -0.11 0.00 -0.04 0.00 0.00 63.50 61.47 3itw n PRO 30 Cb 0.56 -1.22 0.02 0.00 -0.04 0.00 0.00 33.50 32.82 3itw n PRO 30 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3itw h ALA 31 N -2.00 0.71 -4.42 0.55 0.00 -1.95 -3.45 119.26 108.69 3itw h ALA 31 Ca -0.36 -0.41 -0.70 0.00 0.00 0.00 0.00 54.91 53.44 3itw h ALA 31 Cb 1.02 -0.15 -0.28 0.00 0.00 0.00 0.00 17.79 18.38 3itw h ALA 31 CO 0.25 0.67 -0.86 0.42 0.00 0.00 0.00 179.25 179.73 3itw s ILE 32 N -4.55 2.33 0.00 0.00 1.09 -1.26 -5.05 121.20 113.77 3itw s ILE 32 Ca -0.11 -1.00 0.00 0.00 -1.10 0.00 0.00 60.65 58.44 3itw s ILE 32 Cb 0.12 -1.84 0.00 0.00 -1.06 0.00 0.00 42.46 39.68 3itw s ILE 32 CO 0.86 0.58 0.00 0.61 -0.10 0.00 0.00 174.94 176.90 3itw n GLY 33 N 2.44 -1.60 3.76 6.18 0.00 -1.26 -4.93 105.19 109.78 3itw n GLY 33 Ca -0.16 -1.69 -0.40 0.00 0.00 0.00 0.00 46.02 43.77 3itw n GLY 33 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3itw s THR 34 N 0.00 3.16 0.19 2.61 -4.23 -1.26 -4.94 115.64 111.18 3itw s THR 34 Ca 0.00 1.15 -0.30 0.00 -1.18 0.00 0.00 61.69 61.36 3itw s THR 34 Cb 0.00 -3.73 -0.08 0.00 1.34 0.00 0.00 72.50 70.03 3itw s THR 34 CO 0.00 0.26 1.27 -0.63 -0.54 0.00 0.00 174.62 174.99 3itw s ILE 35 N -1.18 3.33 -0.12 2.99 1.01 -1.26 -4.41 121.20 121.55 3itw s ILE 35 Ca 0.47 1.10 0.15 0.00 0.00 0.00 0.00 60.65 62.37 3itw s ILE 35 Cb -0.35 -3.70 -0.21 0.00 0.01 0.00 0.00 42.46 38.21 3itw s ILE 35 CO 0.45 0.17 0.13 0.54 0.00 0.00 0.00 174.94 176.23 3itw n ARG 36 N 2.61 1.22 -3.72 2.79 1.74 -0.07 -4.44 116.66 116.77 3itw n ARG 36 Ca 0.06 -0.04 -0.12 0.00 -0.77 0.00 0.00 57.85 56.98 3itw n ARG 36 Cb 0.43 -1.40 -0.11 0.00 -1.02 0.00 0.00 32.46 30.36 3itw n ARG 36 CO 0.00 0.00 0.00 -1.58 -1.52 0.00 0.00 177.63 174.53 3itw s HIS 37 N -2.57 -0.45 -0.02 -1.55 5.04 -0.81 -2.11 115.29 112.81 3itw s HIS 37 Ca -0.07 1.03 -0.03 0.00 -1.54 0.00 0.00 55.06 54.45 3itw s HIS 37 Cb 0.06 0.16 0.00 0.00 0.04 0.00 0.00 32.58 32.85 3itw s HIS 37 CO 0.66 -0.26 0.08 0.00 -2.34 0.00 0.00 174.74 172.88 3itw s ALA 38 N 0.93 -0.18 -0.15 1.58 0.00 -0.70 -0.16 121.76 123.07 3itw s ALA 38 Ca -0.06 0.08 -0.04 0.00 0.00 0.00 0.00 51.96 51.93 3itw s ALA 38 Cb -0.07 -0.07 -0.03 0.00 0.00 0.00 0.00 23.12 22.95 3itw s ALA 38 CO -0.07 -0.08 -0.01 -0.51 0.00 0.00 0.00 175.76 175.10 3itw s ASP 39 N -0.35 5.09 -0.10 0.00 1.01 0.11 -0.28 116.67 122.14 3itw s ASP 39 Ca -0.04 -0.03 0.04 0.00 0.71 0.00 0.00 52.55 53.23 3itw s ASP 39 Cb -0.03 -1.78 0.00 0.00 1.01 0.00 0.00 42.92 42.13 3itw s ASP 39 CO 0.00 0.21 -0.22 -0.76 0.21 0.00 0.00 175.17 174.60 3itw s LEU 40 N 0.16 2.03 -0.01 1.23 1.43 0.65 -0.65 118.68 123.52 3itw s LEU 40 Ca 0.01 -0.53 -0.24 0.00 -1.03 0.00 0.00 54.13 52.33 3itw s LEU 40 Cb -0.13 -1.34 -0.05 0.00 0.03 0.00 0.00 46.19 44.70 3itw s LEU 40 CO 0.02 0.13 0.73 -0.62 0.23 0.00 0.00 176.35 176.84 3itw s ASP 41 N 0.45 7.09 -0.00 2.29 3.68 0.62 -0.55 116.67 130.25 3itw s ASP 41 Ca -0.17 1.31 0.22 0.00 2.13 0.00 0.00 52.55 56.04 3itw s ASP 41 Cb -0.17 -2.43 -0.18 0.00 -1.45 0.00 0.00 42.92 38.68 3itw s ASP 41 CO 0.07 -0.05 0.87 0.35 0.13 0.00 0.00 175.17 176.55 3itw n THR 42 N 3.28 0.01 0.00 1.71 -2.24 -0.61 -1.12 114.28 115.32 3itw n THR 42 Ca -0.02 -0.09 0.00 0.00 -2.27 0.00 0.00 64.05 61.67 3itw n THR 42 Cb 0.51 0.75 0.00 0.00 -2.10 0.00 0.00 70.33 69.49 3itw n THR 42 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3itw n GLY 43 N 1.45 2.80 2.65 3.38 0.00 -1.26 -4.88 105.19 109.34 3itw n GLY 43 Ca 0.03 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.94 3itw n GLY 43 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3itw n GLY 44 N -2.00 0.72 0.00 -0.02 0.00 -1.26 -5.13 105.19 97.50 3itw n GLY 44 Ca 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 46.02 45.83 3itw n GLY 44 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3itw n GLY 45 N 1.17 3.62 3.51 -0.02 0.00 -1.26 -4.94 105.19 107.27 3itw n GLY 45 Ca 0.10 -1.76 -0.33 0.00 0.00 0.00 0.00 46.02 44.03 3itw n GLY 45 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3itw s ILE 46 N -2.45 3.37 -0.27 -0.61 1.01 0.85 -1.57 121.20 121.53 3itw s ILE 46 Ca 0.00 -0.59 -0.11 0.00 0.00 0.00 0.00 60.65 59.95 3itw s ILE 46 Cb 0.00 -2.37 -0.05 0.00 0.01 0.00 0.00 42.46 40.06 3itw s ILE 46 CO 0.00 0.58 0.18 -0.69 0.00 0.00 0.00 174.94 175.01 3itw s VAL 47 N -0.55 5.23 -0.44 2.92 1.01 0.28 -0.16 120.40 128.69 3itw s VAL 47 Ca 0.08 0.14 -0.16 0.00 0.00 0.00 0.00 61.98 62.04 3itw s VAL 47 Cb -0.12 -3.48 0.04 0.00 0.00 0.00 0.00 36.38 32.82 3itw s VAL 47 CO 0.02 0.27 0.38 -0.32 0.00 0.00 0.00 175.10 175.44 3itw s MET 48 N 1.69 3.01 -0.12 2.72 1.75 0.26 -0.25 119.30 128.36 3itw s MET 48 Ca 0.07 -1.03 -0.25 0.00 -1.25 0.00 0.00 55.69 53.24 3itw s MET 48 Cb -0.16 -4.02 -0.02 0.00 2.84 0.00 0.00 34.83 33.47 3itw s MET 48 CO 0.10 -0.88 0.79 0.08 -0.65 0.00 0.00 175.02 174.46 3itw s VAL 49 N 1.86 4.94 0.09 10.11 1.01 0.61 -1.10 120.40 137.92 3itw s VAL 49 Ca 0.07 1.58 0.07 0.00 0.00 0.00 0.00 61.98 63.70 3itw s VAL 49 Cb -0.20 -4.11 -0.03 0.00 0.00 0.00 0.00 36.38 32.04 3itw s VAL 49 CO 0.10 0.12 -0.18 -0.13 0.00 0.00 0.00 175.10 175.01 3itw s ARG 50 N 1.60 0.99 0.26 2.72 0.52 -0.50 -1.72 118.95 122.82 3itw s ARG 50 Ca 0.38 -1.07 -0.30 0.00 -0.52 0.00 0.00 55.73 54.23 3itw s ARG 50 Cb -0.17 -1.15 -0.09 0.00 0.52 0.00 0.00 34.95 34.06 3itw s ARG 50 CO 0.15 0.26 1.28 0.50 0.02 0.00 0.00 175.30 177.52 3itw s ARG 51 N -1.82 4.41 0.14 3.54 3.52 -0.90 -0.20 118.95 127.64 3itw s ARG 51 Ca 0.03 2.09 -0.34 0.00 -0.13 0.00 0.00 55.73 57.37 3itw s ARG 51 Cb -0.10 -3.15 -0.16 0.00 -1.56 0.00 0.00 34.95 29.99 3itw s ARG 51 CO 0.03 -0.16 1.23 2.41 -0.81 0.00 0.00 175.30 178.00 3itw n THR 52 N 1.74 0.58 -0.55 4.11 -1.04 -0.22 -1.42 114.28 117.48 3itw n THR 52 Ca 0.03 -0.15 0.00 0.00 -2.04 0.00 0.00 64.05 61.89 3itw n THR 52 Cb 0.43 -0.86 0.00 0.00 -1.82 0.00 0.00 70.33 68.08 3itw n THR 52 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 3itw n GLY 53 N 2.21 1.10 2.43 3.41 0.00 -1.26 -4.97 105.19 108.10 3itw n GLY 53 Ca 0.16 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.93 3itw n GLY 53 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3itw n GLU 54 N -2.00 2.05 -1.11 1.61 1.02 -0.51 -5.12 120.64 116.58 3itw n GLU 54 Ca 0.00 -4.22 -0.30 0.00 -0.02 0.00 0.00 57.16 52.62 3itw n GLU 54 Cb 0.00 -1.94 0.15 0.00 -0.02 0.00 0.00 31.44 29.63 3itw n GLU 54 CO 0.00 0.00 0.00 -1.25 1.18 0.00 0.00 177.13 177.06 3itw s PRO 55 N -2.31 1.14 0.25 3.49 0.04 -1.26 -4.56 135.00 131.78 3itw s PRO 55 Ca 0.40 0.92 -0.04 0.00 0.04 0.00 0.00 61.00 62.32 3itw s PRO 55 Cb 0.20 -1.79 0.28 0.00 0.04 0.00 0.00 34.50 33.23 3itw s PRO 55 CO -0.06 -2.35 1.80 -0.92 0.04 0.00 0.00 177.00 175.51 3itw h TYR 56 N -1.63 1.03 -3.81 0.56 3.20 -2.00 -3.47 116.97 110.85 3itw h TYR 56 Ca -0.49 -0.09 -0.28 0.00 3.14 0.00 0.00 58.73 61.00 3itw h TYR 56 Cb 1.28 -0.30 -0.07 0.00 1.54 0.00 0.00 36.73 39.17 3itw h TYR 56 CO 0.43 0.82 -0.24 -2.37 -1.64 0.00 0.00 178.16 175.17 3itw n THR 57 N -4.27 0.00 -1.52 1.81 5.66 -1.26 -5.13 114.28 109.57 3itw n THR 57 Ca 0.05 -1.57 -0.46 0.00 -3.05 0.00 0.00 64.05 59.02 3itw n THR 57 Cb 0.21 0.85 -0.02 0.00 -1.55 0.00 0.00 70.33 69.82 3itw n THR 57 CO 0.00 0.00 0.00 0.55 -3.05 0.00 0.00 175.07 172.57 3itw n VAL 58 N -0.45 1.85 -3.88 1.08 3.14 -1.26 -4.98 118.33 113.83 3itw n VAL 58 Ca 0.03 -0.46 -0.09 0.00 -2.96 0.00 0.00 64.34 60.86 3itw n VAL 58 Cb 0.44 -0.62 -0.07 0.00 -1.06 0.00 0.00 33.84 32.53 3itw n VAL 58 CO 0.00 0.00 0.00 -0.94 -6.46 0.00 0.00 176.83 169.43 3itw s SER 59 N -0.65 0.11 0.11 6.55 1.04 -1.26 -5.14 113.70 114.46 3itw s SER 59 Ca 0.62 -0.71 -0.14 0.00 0.48 0.00 0.00 55.95 56.20 3itw s SER 59 Cb -0.81 0.36 -0.07 0.00 0.10 0.00 0.00 66.02 65.61 3itw s SER 59 CO 0.58 -0.76 0.51 0.00 0.98 0.00 0.00 173.24 174.55 3itw s ALA 61 N -1.36 3.59 0.00 0.00 0.00 -1.26 -4.97 121.76 117.77 3itw s ALA 61 Ca 0.34 1.19 0.00 0.00 0.00 0.00 0.00 51.96 53.49 3itw s ALA 61 Cb -0.16 -3.53 0.00 0.00 0.00 0.00 0.00 23.12 19.44 3itw s ALA 61 CO 0.18 -0.63 0.00 0.41 0.00 0.00 0.00 175.76 175.72 3itw n GLY 62 N 2.74 0.54 3.83 0.00 0.00 -1.26 -5.18 105.19 105.86 3itw n GLY 62 Ca 0.08 -0.91 -0.31 0.00 0.00 0.00 0.00 46.02 44.88 3itw n GLY 62 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3itw s GLY 63 N 0.00 1.65 -0.34 -0.02 0.00 -1.26 -5.01 107.32 102.35 3itw s GLY 63 Ca 0.00 -0.09 -0.29 0.00 0.00 0.00 0.00 44.72 44.35 3itw s GLY 63 CO 0.00 0.26 1.34 -1.58 0.00 0.00 0.00 173.10 173.12 3itw s HIS 64 N -3.14 2.58 0.21 1.90 2.46 -1.26 -5.03 115.29 113.01 3itw s HIS 64 Ca 0.58 0.79 0.09 0.00 0.47 0.00 0.00 55.06 56.99 3itw s HIS 64 Cb -0.13 -4.05 -0.04 0.00 -0.13 0.00 0.00 32.58 28.23 3itw s HIS 64 CO 0.54 -1.83 -0.05 0.95 -2.47 0.00 0.00 174.74 171.88 3itw s THR 65 N 4.73 3.38 0.17 0.89 -4.23 -1.26 -5.11 115.64 114.21 3itw s THR 65 Ca 0.58 -1.71 -0.30 0.00 -1.18 0.00 0.00 61.69 59.08 3itw s THR 65 Cb -0.16 -2.72 -0.08 0.00 1.34 0.00 0.00 72.50 70.88 3itw s THR 65 CO 0.26 -0.20 1.20 0.00 -0.54 0.00 0.00 174.62 175.34 3itw s LYS 67 N -0.08 2.83 -0.21 0.00 -0.14 -1.26 -4.98 119.74 115.89 3itw s LYS 67 Ca 0.53 -0.74 -0.09 0.00 -1.36 0.00 0.00 55.97 54.31 3itw s LYS 67 Cb -0.32 -2.68 -0.04 0.00 -1.68 0.00 0.00 37.83 33.10 3itw s LYS 67 CO 0.36 0.55 0.11 -1.14 -0.76 0.00 0.00 175.35 174.47 3itw s GLN 68 N -2.48 4.01 -0.08 1.68 -0.44 -1.26 -0.78 119.66 120.32 3itw s GLN 68 Ca 0.29 -0.31 0.02 0.00 -2.50 0.00 0.00 55.36 52.86 3itw s GLN 68 Cb -0.12 -3.38 -0.02 0.00 -1.64 0.00 0.00 33.01 27.84 3itw s GLN 68 CO 0.22 0.14 -0.13 0.08 0.50 0.00 0.00 175.29 176.10 3itw s VAL 69 N 0.77 3.18 -0.17 1.34 1.01 0.17 -4.97 120.40 121.73 3itw s VAL 69 Ca 0.06 -0.66 -0.02 0.00 0.00 0.00 0.00 61.98 61.35 3itw s VAL 69 Cb -0.13 -2.28 -0.01 0.00 0.00 0.00 0.00 36.38 33.96 3itw s VAL 69 CO 0.02 0.57 -0.08 -0.63 0.00 0.00 0.00 175.10 174.98 3itw s ILE 70 N -0.44 3.26 -0.04 2.22 1.01 -1.26 -0.75 121.20 125.19 3itw s ILE 70 Ca 0.05 -0.56 0.01 0.00 0.00 0.00 0.00 60.65 60.16 3itw s ILE 70 Cb -0.12 -2.42 0.02 0.00 0.01 0.00 0.00 42.46 39.94 3itw s ILE 70 CO 0.02 0.48 -0.06 -0.69 0.00 0.00 0.00 174.94 174.69 3itw s VAL 71 N 0.85 0.66 -0.09 2.92 1.01 -0.05 -4.97 120.40 120.73 3itw s VAL 71 Ca -0.02 -0.22 -0.16 0.00 0.00 0.00 0.00 61.98 61.58 3itw s VAL 71 Cb -0.15 -0.65 -0.05 0.00 0.00 0.00 0.00 36.38 35.54 3itw s VAL 71 CO 0.01 0.24 0.41 0.26 0.00 0.00 0.00 175.10 176.02 3itw s TRP 72 N 0.74 3.57 0.12 5.22 0.23 -1.26 -1.49 118.94 126.07 3itw s TRP 72 Ca -0.11 0.85 0.07 0.00 -2.03 0.00 0.00 56.10 54.88 3itw s TRP 72 Cb -0.14 -2.41 -0.04 0.00 0.03 0.00 0.00 33.47 30.92 3itw s TRP 72 CO 0.01 0.35 -0.16 0.14 0.96 0.00 0.00 176.95 178.25 3itw s VAL 73 N 0.01 1.43 -0.06 4.03 -7.23 0.59 -4.86 120.40 114.32 3itw s VAL 73 Ca 0.23 -1.65 -0.23 0.00 -1.81 0.00 0.00 61.98 58.52 3itw s VAL 73 Cb -0.15 -1.50 -0.30 0.00 0.56 0.00 0.00 36.38 34.99 3itw s VAL 73 CO 0.10 -0.31 0.89 0.77 -0.31 0.00 0.00 175.10 176.24 3itw h SER 74 N 3.70 0.40 -3.58 4.85 4.64 -1.97 -2.89 113.55 118.71 3itw h SER 74 Ca -0.41 -0.95 -0.66 0.00 -0.47 0.00 0.00 61.79 59.30 3itw h SER 74 Cb 1.19 -0.13 -0.39 0.00 -0.31 0.00 0.00 62.40 62.76 3itw h SER 74 CO 0.47 1.32 -0.42 -0.62 -0.87 0.00 0.00 176.83 176.71 3itw s ASP 75 N -6.84 5.12 0.43 4.97 2.15 -1.26 -4.89 116.67 116.35 3itw s ASP 75 Ca -0.14 -3.51 0.21 0.00 0.43 0.00 0.00 52.55 49.54 3itw s ASP 75 Cb 0.00 -1.75 0.96 0.00 -0.30 0.00 0.00 42.92 41.83 3itw s ASP 75 CO 0.81 -0.18 1.87 1.62 -0.17 0.00 0.00 175.17 179.11 3itw h VAL 76 N 4.65 0.81 -0.08 1.11 3.04 -1.93 -2.17 116.25 121.68 3itw h VAL 76 Ca 0.08 -1.11 -0.02 0.00 -1.01 0.00 0.00 66.70 64.64 3itw h VAL 76 Cb 0.83 1.68 -0.00 0.00 -2.01 0.00 0.00 31.29 31.78 3itw h VAL 76 CO 0.75 0.27 -0.02 0.44 -1.01 0.00 0.00 177.57 178.00 3itw h ASP 77 N 0.00 0.15 -0.01 3.17 5.19 -1.96 -0.64 116.42 122.33 3itw h ASP 77 Ca -0.00 -0.38 -0.09 0.00 -0.62 0.00 0.00 57.03 55.94 3itw h ASP 77 Cb 0.66 -0.04 -0.01 0.00 0.18 0.00 0.00 39.33 40.11 3itw h ASP 77 CO 0.04 0.50 -0.24 -0.08 -3.12 0.00 0.00 179.24 176.33 3itw h GLU 78 N -0.19 0.41 -0.27 3.56 4.81 -1.96 -1.82 114.58 119.12 3itw h GLU 78 Ca 0.02 -0.15 -0.02 0.00 -0.13 0.00 0.00 59.36 59.08 3itw h GLU 78 Cb 0.43 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.77 3itw h GLU 78 CO 0.01 0.63 0.09 1.25 -0.73 0.00 0.00 179.01 180.26 3itw h HIS 79 N 0.37 0.44 -0.77 0.92 2.76 -1.32 -2.21 115.15 115.34 3itw h HIS 79 Ca 0.06 -0.04 -0.04 0.00 -2.20 0.00 0.00 60.37 58.14 3itw h HIS 79 Cb 0.63 -0.13 -0.03 0.00 1.55 0.00 0.00 27.41 29.43 3itw h HIS 79 CO 0.02 0.47 0.31 0.35 -1.30 0.00 0.00 177.93 177.78 3itw h PHE 80 N 0.28 1.17 -0.49 5.26 3.57 -0.94 -2.03 116.94 123.75 3itw h PHE 80 Ca 0.09 -0.08 -0.09 0.00 3.53 0.00 0.00 57.97 61.42 3itw h PHE 80 Cb 0.24 -0.35 -0.02 0.00 2.79 0.00 0.00 35.95 38.61 3itw h PHE 80 CO 0.00 0.88 -0.04 1.98 -2.23 0.00 0.00 178.31 178.91 3itw h MET 81 N 1.12 0.85 -0.29 1.11 4.05 -1.23 -1.27 114.93 119.28 3itw h MET 81 Ca 0.26 -0.26 -0.10 0.00 -0.28 0.00 0.00 59.70 59.32 3itw h MET 81 Cb 0.20 -0.08 -0.01 0.00 -0.80 0.00 0.00 31.60 30.91 3itw h MET 81 CO -0.02 0.87 -0.23 -0.09 0.23 0.00 0.00 176.91 177.67 3itw h ARG 82 N 0.78 0.67 -0.54 0.39 2.43 -1.24 -2.02 114.38 114.85 3itw h ARG 82 Ca 0.14 -0.33 0.03 0.00 -0.81 0.00 0.00 59.98 59.01 3itw h ARG 82 Cb 0.52 0.00 -0.04 0.00 -0.42 0.00 0.00 29.97 30.04 3itw h ARG 82 CO 0.03 0.93 0.32 0.77 -1.51 0.00 0.00 179.97 180.51 3itw h SER 83 N 0.41 0.50 -0.26 -3.80 0.02 -1.22 -2.08 113.55 107.13 3itw h SER 83 Ca 0.05 0.01 -0.03 0.00 -0.84 0.00 0.00 61.79 60.99 3itw h SER 83 Cb 0.78 -0.10 -0.01 0.00 0.14 0.00 0.00 62.40 63.21 3itw h SER 83 CO 0.06 0.35 0.06 0.71 -1.14 0.00 0.00 176.83 176.87 3itw h THR 84 N 0.62 1.22 0.00 -2.27 1.35 -1.25 -2.45 112.91 110.13 3itw h THR 84 Ca 0.22 -0.72 -0.01 0.00 -0.55 0.00 0.00 66.41 65.35 3itw h THR 84 Cb 0.04 1.19 -0.00 0.00 -1.73 0.00 0.00 68.15 67.66 3itw h THR 84 CO -0.11 0.23 -0.05 0.00 -0.25 0.00 0.00 175.52 175.34 3itw h ALA 85 N 0.88 1.64 -0.00 6.62 0.00 -1.23 -0.60 119.26 126.57 3itw h ALA 85 Ca 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.95 3itw h ALA 85 Cb 0.29 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.08 3itw h ALA 85 CO 0.00 0.06 -0.09 0.00 0.00 0.00 0.00 179.25 179.22 3itw n ALA 86 N -2.40 2.71 -1.04 0.00 0.00 -0.79 -4.94 120.51 114.04 3itw n ALA 86 Ca -0.03 -0.24 -0.01 0.00 0.00 0.00 0.00 53.44 53.16 3itw n ALA 86 Cb 0.13 -1.37 -0.01 0.00 0.00 0.00 0.00 19.45 18.21 3itw n ALA 86 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3itw n GLY 87 N 1.28 0.48 3.73 0.00 0.00 -0.23 -5.04 105.19 105.42 3itw n GLY 87 Ca 0.14 -1.00 -0.36 0.00 0.00 0.00 0.00 46.02 44.80 3itw n GLY 87 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3itw s ALA 88 N -2.04 2.33 -0.62 4.61 0.00 -0.94 -4.93 121.76 120.17 3itw s ALA 88 Ca 0.00 1.06 -0.27 0.00 0.00 0.00 0.00 51.96 52.75 3itw s ALA 88 Cb 0.00 -3.50 0.03 0.00 0.00 0.00 0.00 23.12 19.65 3itw s ALA 88 CO 0.00 -1.58 1.18 -0.51 0.00 0.00 0.00 175.76 174.85 3itw s ASP 89 N -1.65 6.35 -0.13 0.00 -0.00 -1.25 -4.82 116.67 115.17 3itw s ASP 89 Ca 0.79 -0.12 -0.29 0.00 -0.00 0.00 0.00 52.55 52.92 3itw s ASP 89 Cb -0.33 -2.54 -0.01 0.00 -0.00 0.00 0.00 42.92 40.04 3itw s ASP 89 CO 0.40 -1.55 1.06 -0.63 -0.00 0.00 0.00 175.17 174.45 3itw s ILE 90 N 5.03 4.66 -0.18 0.77 -1.09 -1.26 -1.11 121.20 128.01 3itw s ILE 90 Ca 0.39 1.95 -0.15 0.00 -2.23 0.00 0.00 60.65 60.61 3itw s ILE 90 Cb -0.08 -4.25 -0.21 0.00 -1.58 0.00 0.00 42.46 36.33 3itw s ILE 90 CO 0.22 -0.05 0.22 0.52 -1.23 0.00 0.00 174.94 174.62 3itw n VAL 91 N 4.78 1.62 -3.96 2.92 0.31 0.28 -4.85 118.33 119.43 3itw n VAL 91 Ca 0.10 -0.29 -0.30 0.00 -0.01 0.00 0.00 64.34 63.84 3itw n VAL 91 Cb 0.48 -1.91 -0.16 0.00 -0.91 0.00 0.00 33.84 31.34 3itw n VAL 91 CO 0.00 0.00 0.00 -1.10 -1.32 0.00 0.00 176.83 174.41 3itw s GLN 92 N -2.45 1.87 0.64 5.55 -1.52 -0.94 -4.97 119.66 117.85 3itw s GLN 92 Ca -0.27 -0.70 -0.16 0.00 -1.95 0.00 0.00 55.36 52.27 3itw s GLN 92 Cb 0.07 -2.25 -0.01 0.00 -0.22 0.00 0.00 33.01 30.60 3itw s GLN 92 CO 0.65 -0.41 1.15 -1.25 -0.25 0.00 0.00 175.29 175.19 3itw s PRO 93 N 1.48 2.76 -0.01 2.91 0.04 -1.26 -1.55 135.00 139.37 3itw s PRO 93 Ca 0.00 1.59 -0.37 0.00 0.04 0.00 0.00 61.00 62.26 3itw s PRO 93 Cb -0.15 -1.93 -0.16 0.00 0.04 0.00 0.00 34.50 32.30 3itw s PRO 93 CO -0.08 -1.32 1.52 -0.11 0.04 0.00 0.00 177.00 177.05 3itw n LEU 94 N -2.15 2.19 -3.69 -3.56 7.94 -1.26 -4.73 117.00 111.74 3itw n LEU 94 Ca 0.12 1.09 -0.10 0.00 -1.11 0.00 0.00 56.01 56.01 3itw n LEU 94 Cb 0.51 -1.23 -0.04 0.00 0.53 0.00 0.00 43.42 43.19 3itw n LEU 94 CO 0.46 -0.70 0.18 0.00 -1.11 0.00 0.00 177.39 176.22 3itw s GLN 95 N 1.60 1.16 0.21 1.96 -2.07 -1.00 -5.02 119.66 116.50 3itw s GLN 95 Ca 0.88 -0.79 -0.22 0.00 -1.82 0.00 0.00 55.36 53.41 3itw s GLN 95 Cb -0.92 0.48 -0.08 0.00 -1.09 0.00 0.00 33.01 31.39 3itw s GLN 95 CO 0.51 -0.47 0.75 -0.51 -1.32 0.00 0.00 175.29 174.25 3itw s ASP 96 N -2.84 7.17 0.04 12.60 -0.00 -1.26 -2.49 116.67 129.89 3itw s ASP 96 Ca 0.06 1.51 0.03 0.00 -0.00 0.00 0.00 52.55 54.15 3itw s ASP 96 Cb 0.01 -2.45 -0.02 0.00 -0.00 0.00 0.00 42.92 40.46 3itw s ASP 96 CO -0.09 0.08 -0.10 -0.54 -0.00 0.00 0.00 175.17 174.53 3itw s LYS 97 N -1.71 0.65 0.07 8.23 1.02 -0.29 -5.00 119.74 122.70 3itw s LYS 97 Ca 0.41 -0.73 -0.12 0.00 0.02 0.00 0.00 55.97 55.55 3itw s LYS 97 Cb -0.19 -0.54 -0.07 0.00 -0.52 0.00 0.00 37.83 36.51 3itw s LYS 97 CO 0.23 0.12 0.25 -2.30 -0.92 0.00 0.00 175.35 172.73 3itw n PRO 98 N 1.69 0.00 0.00 -1.68 -0.02 -1.26 -2.88 135.00 130.86 3itw n PRO 98 Ca -0.20 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.28 3itw n PRO 98 Cb 0.55 -0.44 0.00 0.00 -0.02 0.00 0.00 33.50 33.59 3itw n PRO 98 CO 0.00 0.00 0.00 -2.67 1.98 0.00 0.00 175.50 174.81 3itw n TRP 99 N 0.11 0.00 -0.96 6.00 2.14 -1.26 -4.21 117.44 119.26 3itw n TRP 99 Ca 0.07 0.00 0.05 0.00 2.07 0.00 0.00 57.50 59.70 3itw n TRP 99 Cb 0.09 0.01 0.36 0.00 -0.81 0.00 0.00 31.31 30.96 3itw n TRP 99 CO 0.00 0.00 0.00 0.41 2.07 0.00 0.00 177.69 180.17 3itw n GLY 100 N 0.00 3.34 3.71 -1.67 0.00 -1.26 -5.02 105.19 104.29 3itw n GLY 100 Ca 0.00 -0.97 -0.42 0.00 0.00 0.00 0.00 46.02 44.63 3itw n GLY 100 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3itw s LEU 101 N -2.83 4.37 -0.25 0.99 1.02 -1.14 -4.94 118.68 115.90 3itw s LEU 101 Ca 0.52 2.25 0.01 0.00 0.02 0.00 0.00 54.13 56.93 3itw s LEU 101 Cb 0.41 -3.58 0.07 0.00 0.02 0.00 0.00 46.19 43.10 3itw s LEU 101 CO 0.14 -0.62 -0.03 -0.13 0.02 0.00 0.00 176.35 175.74 3itw s ARG 102 N 1.16 1.48 0.06 1.70 0.52 -1.26 -1.14 118.95 121.47 3itw s ARG 102 Ca 0.63 -1.04 -0.00 0.00 -0.52 0.00 0.00 55.73 54.80 3itw s ARG 102 Cb -0.35 -2.56 -0.04 0.00 0.52 0.00 0.00 34.95 32.52 3itw s ARG 102 CO 0.30 -0.67 -0.04 1.14 0.02 0.00 0.00 175.30 176.05 3itw s GLN 103 N 1.40 0.66 0.19 3.54 -2.07 -1.04 -0.27 119.66 122.06 3itw s GLN 103 Ca -0.03 -1.23 -0.04 0.00 -1.82 0.00 0.00 55.36 52.24 3itw s GLN 103 Cb -0.19 0.10 -0.03 0.00 -1.09 0.00 0.00 33.01 31.80 3itw s GLN 103 CO -0.08 -0.08 0.18 1.52 -1.32 0.00 0.00 175.29 175.51 3itw s TYR 104 N -3.77 0.90 -0.04 9.60 -0.85 -0.57 -2.39 117.35 120.23 3itw s TYR 104 Ca 0.08 -1.19 0.03 0.00 -0.52 0.00 0.00 57.07 55.46 3itw s TYR 104 Cb 0.07 -0.38 0.01 0.00 0.38 0.00 0.00 41.96 42.03 3itw s TYR 104 CO -0.08 -0.68 -0.11 -1.17 -1.52 0.00 0.00 175.55 171.99 3itw s LEU 105 N -3.10 1.75 0.01 -3.49 2.96 -0.60 -1.49 118.68 114.73 3itw s LEU 105 Ca 0.31 -0.23 0.02 0.00 -0.22 0.00 0.00 54.13 54.01 3itw s LEU 105 Cb 0.06 -0.67 -0.01 0.00 0.50 0.00 0.00 46.19 46.07 3itw s LEU 105 CO 0.08 0.07 -0.06 0.54 -1.32 0.00 0.00 176.35 175.66 3itw s VAL 106 N 0.30 0.48 -0.19 1.68 0.11 -0.36 -0.56 120.40 121.87 3itw s VAL 106 Ca -0.06 -0.46 -0.11 0.00 -2.93 0.00 0.00 61.98 58.41 3itw s VAL 106 Cb -0.11 -0.45 -0.05 0.00 -1.53 0.00 0.00 36.38 34.25 3itw s VAL 106 CO 0.01 -0.00 0.19 -0.60 -3.33 0.00 0.00 175.10 171.37 3itw s ARG 107 N -0.51 4.22 0.70 1.54 3.52 -0.26 -0.16 118.95 127.99 3itw s ARG 107 Ca -0.01 -0.11 -0.11 0.00 -0.13 0.00 0.00 55.73 55.37 3itw s ARG 107 Cb -0.04 -3.42 0.16 0.00 -1.56 0.00 0.00 34.95 30.09 3itw s ARG 107 CO -0.00 0.28 0.96 -0.40 -0.81 0.00 0.00 175.30 175.32 3itw n ASP 108 N 3.55 0.15 0.27 -2.12 5.68 -0.21 -3.84 116.55 120.02 3itw n ASP 108 Ca -0.14 -1.39 0.12 0.00 -0.50 0.00 0.00 54.79 52.87 3itw n ASP 108 Cb 0.52 -0.73 0.76 0.00 -1.14 0.00 0.00 41.12 40.53 3itw n ASP 108 CO 0.00 0.00 0.00 0.17 -1.33 0.00 0.00 177.20 176.04 3itw h LEU 109 N 0.00 0.00 0.00 -2.12 8.10 -1.98 -2.28 115.31 117.02 3itw h LEU 109 Ca -0.31 0.00 -0.13 0.00 0.11 0.00 0.00 57.88 57.55 3itw h LEU 109 Cb 0.87 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 41.07 3itw h LEU 109 CO 0.23 0.07 -1.12 -0.08 -4.11 0.00 0.00 178.44 173.43 3itw h GLU 110 N 0.00 0.00 0.00 0.17 4.57 -1.97 -3.48 114.58 113.87 3itw h GLU 110 Ca -0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 3itw h GLU 110 Cb 0.17 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.76 3itw h GLU 110 CO 0.01 0.29 0.00 0.41 -1.18 0.00 0.00 179.01 178.54 3itw n GLY 111 N 1.32 0.88 3.76 1.92 0.00 -0.86 -5.04 105.19 107.17 3itw n GLY 111 Ca -0.05 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.59 3itw n GLY 111 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3itw s HIS 112 N -2.00 2.70 -0.19 1.61 3.76 -1.26 -4.70 115.29 115.21 3itw s HIS 112 Ca 0.00 1.47 -0.12 0.00 -0.15 0.00 0.00 55.06 56.25 3itw s HIS 112 Cb 0.00 -3.55 -0.05 0.00 1.11 0.00 0.00 32.58 30.09 3itw s HIS 112 CO 0.00 -2.01 0.23 -0.51 -0.85 0.00 0.00 174.74 171.61 3itw s LEU 113 N -3.06 4.21 -0.17 0.89 1.43 0.04 -1.05 118.68 120.98 3itw s LEU 113 Ca 0.65 0.37 0.00 0.00 -1.03 0.00 0.00 54.13 54.12 3itw s LEU 113 Cb -0.34 -2.26 0.01 0.00 0.03 0.00 0.00 46.19 43.63 3itw s LEU 113 CO 0.41 0.11 -0.16 0.26 0.23 0.00 0.00 176.35 177.19 3itw s TRP 114 N 0.57 2.78 -0.28 0.29 0.52 0.77 0.43 118.94 124.02 3itw s TRP 114 Ca 0.13 -1.26 -0.09 0.00 0.02 0.00 0.00 56.10 54.90 3itw s TRP 114 Cb -0.12 -1.91 -0.02 0.00 -1.15 0.00 0.00 33.47 30.26 3itw s TRP 114 CO 0.02 -0.61 0.12 -2.00 0.02 0.00 0.00 176.95 174.50 3itw s GLU 115 N 1.04 3.53 -0.22 4.98 2.12 0.07 -1.22 118.70 128.99 3itw s GLU 115 Ca -0.01 -0.58 -0.05 0.00 0.36 0.00 0.00 54.97 54.69 3itw s GLU 115 Cb -0.15 -3.46 -0.02 0.00 0.26 0.00 0.00 34.13 30.77 3itw s GLU 115 CO -0.05 -0.29 0.01 -0.06 -0.54 0.00 0.00 175.26 174.33 3itw s PHE 116 N 1.62 3.03 -0.01 5.30 0.40 -0.55 -0.87 117.98 126.90 3itw s PHE 116 Ca 0.06 -0.58 0.06 0.00 -0.60 0.00 0.00 56.93 55.86 3itw s PHE 116 Cb -0.16 -2.14 -0.01 0.00 0.51 0.00 0.00 43.02 41.22 3itw s PHE 116 CO 0.05 -0.36 -0.18 0.99 0.70 0.00 0.00 175.22 176.42 3itw s THR 117 N 1.32 1.45 -0.86 0.64 2.01 -0.55 -1.52 115.64 118.13 3itw s THR 117 Ca 0.04 -0.81 -0.25 0.00 0.31 0.00 0.00 61.69 60.99 3itw s THR 117 Cb -0.15 -1.21 -0.06 0.00 0.01 0.00 0.00 72.50 71.10 3itw s THR 117 CO 0.01 0.39 2.00 -0.60 -0.69 0.00 0.00 174.62 175.73 3itw s ARG 118 N -0.48 2.45 -0.29 4.92 3.52 0.63 -0.30 118.95 129.40 3itw s ARG 118 Ca 0.07 -0.10 -0.04 0.00 -0.13 0.00 0.00 55.73 55.53 3itw s ARG 118 Cb -0.07 -4.97 0.04 0.00 -1.56 0.00 0.00 34.95 28.39 3itw s ARG 118 CO -0.01 -3.44 0.09 0.72 -0.81 0.00 0.00 175.30 171.85 3itw n HIS 119 N 14.43 -1.03 -0.38 5.12 8.25 -1.09 -4.60 115.22 135.91 3itw n HIS 119 Ca 0.39 0.11 0.00 0.00 -0.26 0.00 0.00 57.72 57.96 3itw n HIS 119 Cb 0.47 -0.71 0.00 0.00 1.12 0.00 0.00 29.99 30.87 3itw n HIS 119 CO 0.00 0.00 0.00 -0.11 0.64 0.00 0.00 176.34 176.87