#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3huj n ALA 2 N 0.00 1.67 -1.16 4.31 0.00 -1.26 -3.33 120.51 120.73 3huj n ALA 2 Ca 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 53.44 53.40 3huj n ALA 2 Cb 0.00 -1.34 0.25 0.00 0.00 0.00 0.00 19.45 18.37 3huj n ALA 2 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 3huj n ASP 3 N -1.98 4.03 -3.75 0.00 8.00 -1.26 -4.88 116.55 116.71 3huj n ASP 3 Ca 0.03 -3.39 -0.14 0.00 0.71 0.00 0.00 54.79 52.00 3huj n ASP 3 Cb 0.21 -0.72 -0.14 0.00 -0.02 0.00 0.00 41.12 40.45 3huj n ASP 3 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 3huj s ILE 4 N -3.09 -0.05 0.10 0.53 2.07 -1.21 -3.39 121.20 116.15 3huj s ILE 4 Ca 0.52 0.18 0.09 0.00 -1.41 0.00 0.00 60.65 60.03 3huj s ILE 4 Cb 0.43 -0.24 -0.03 0.00 0.13 0.00 0.00 42.46 42.75 3huj s ILE 4 CO 0.10 0.07 -0.23 -0.31 -1.91 0.00 0.00 174.94 172.66 3huj s TYR 5 N 1.18 1.96 -0.05 3.50 1.51 0.59 -4.41 117.35 121.64 3huj s TYR 5 Ca -0.09 -0.40 0.00 0.00 -1.01 0.00 0.00 57.07 55.57 3huj s TYR 5 Cb -0.12 -1.09 0.02 0.00 -0.11 0.00 0.00 41.96 40.67 3huj s TYR 5 CO -0.06 0.22 -0.02 -0.65 -1.11 0.00 0.00 175.55 173.93 3huj s GLN 6 N -1.80 0.62 0.01 -0.62 -0.21 -1.26 -1.26 119.66 115.15 3huj s GLN 6 Ca 0.09 0.01 0.06 0.00 0.02 0.00 0.00 55.36 55.54 3huj s GLN 6 Cb -0.10 -0.79 -0.02 0.00 1.00 0.00 0.00 33.01 33.10 3huj s GLN 6 CO 0.04 -0.17 -0.18 0.95 -2.12 0.00 0.00 175.29 173.81 3huj s THR 7 N 1.30 1.47 0.84 -0.19 -4.23 -0.51 -4.14 115.64 110.19 3huj s THR 7 Ca -0.05 -0.96 -0.13 0.00 -1.18 0.00 0.00 61.69 59.37 3huj s THR 7 Cb -0.13 -1.25 0.11 0.00 1.34 0.00 0.00 72.50 72.57 3huj s THR 7 CO -0.02 0.28 1.21 -2.16 -0.54 0.00 0.00 174.62 173.38 3huj s PRO 8 N -0.80 1.59 0.17 3.99 0.04 -1.26 -0.79 135.00 137.95 3huj s PRO 8 Ca 0.06 -0.09 0.02 0.00 0.04 0.00 0.00 61.00 61.03 3huj s PRO 8 Cb -0.08 -1.94 0.02 0.00 0.04 0.00 0.00 34.50 32.54 3huj s PRO 8 CO 0.00 -1.81 1.39 -0.09 0.04 0.00 0.00 177.00 176.54 3huj h ARG 9 N -1.19 0.23 -4.86 4.56 9.65 -1.85 -3.43 114.38 117.49 3huj h ARG 9 Ca -0.45 -0.23 -0.42 0.00 -1.10 0.00 0.00 59.98 57.78 3huj h ARG 9 Cb 1.30 0.06 -0.29 0.00 -1.39 0.00 0.00 29.97 29.66 3huj h ARG 9 CO 0.57 0.94 -0.79 0.71 2.80 0.00 0.00 179.97 184.21 3huj s TYR 10 N -3.29 0.92 -0.05 2.20 1.51 -1.26 -1.98 117.35 115.41 3huj s TYR 10 Ca -0.03 -0.18 -0.02 0.00 -1.01 0.00 0.00 57.07 55.83 3huj s TYR 10 Cb 0.10 -0.60 0.03 0.00 -0.11 0.00 0.00 41.96 41.39 3huj s TYR 10 CO 0.83 -0.02 0.09 -1.17 -1.11 0.00 0.00 175.55 174.17 3huj s LEU 11 N -0.23 0.68 -0.07 -1.29 0.20 0.41 -4.95 118.68 113.43 3huj s LEU 11 Ca 0.04 0.16 0.05 0.00 0.69 0.00 0.00 54.13 55.07 3huj s LEU 11 Cb -0.04 0.10 -0.01 0.00 -0.43 0.00 0.00 46.19 45.81 3huj s LEU 11 CO -0.00 -0.17 -0.24 0.54 -0.29 0.00 0.00 176.35 176.19 3huj s VAL 12 N 1.42 2.17 0.01 1.68 0.11 -1.26 -1.25 120.40 123.29 3huj s VAL 12 Ca -0.05 -1.02 -0.15 0.00 -2.93 0.00 0.00 61.98 57.82 3huj s VAL 12 Cb -0.12 -1.80 0.02 0.00 -1.53 0.00 0.00 36.38 32.95 3huj s VAL 12 CO -0.04 0.57 0.33 -0.51 -3.33 0.00 0.00 175.10 172.11 3huj s ILE 13 N -0.11 0.06 0.73 7.04 2.07 -1.03 -4.93 121.20 125.03 3huj s ILE 13 Ca -0.05 -0.53 -0.12 0.00 -1.41 0.00 0.00 60.65 58.54 3huj s ILE 13 Cb -0.14 -0.76 0.03 0.00 0.13 0.00 0.00 42.46 41.72 3huj s ILE 13 CO 0.04 -0.29 1.09 -0.83 -1.91 0.00 0.00 174.94 173.05 3huj s GLY 14 N -1.61 1.83 0.31 1.50 0.00 -1.26 -1.31 107.32 106.78 3huj s GLY 14 Ca -0.10 0.35 -0.29 0.00 0.00 0.00 0.00 44.72 44.68 3huj s GLY 14 CO 0.02 0.69 1.19 -1.08 0.00 0.00 0.00 173.10 173.92 3huj s THR 15 N -2.73 3.15 0.00 0.90 -1.32 0.82 -3.21 115.64 113.24 3huj s THR 15 Ca 0.63 1.14 0.00 0.00 -1.21 0.00 0.00 61.69 62.25 3huj s THR 15 Cb -0.18 -3.72 0.00 0.00 -1.51 0.00 0.00 72.50 67.09 3huj s THR 15 CO 0.51 0.26 0.00 0.61 -2.21 0.00 0.00 174.62 173.80 3huj n GLY 16 N 0.99 2.77 3.77 6.08 0.00 0.51 -4.92 105.19 114.40 3huj n GLY 16 Ca -0.00 -0.24 -0.32 0.00 0.00 0.00 0.00 46.02 45.45 3huj n GLY 16 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3huj s LYS 17 N 0.00 2.55 0.40 1.61 -0.14 -1.20 -3.80 119.74 119.16 3huj s LYS 17 Ca 0.00 1.25 -0.23 0.00 -1.36 0.00 0.00 55.97 55.64 3huj s LYS 17 Cb 0.00 -1.93 -0.10 0.00 -1.68 0.00 0.00 37.83 34.12 3huj s LYS 17 CO 0.00 -1.42 0.96 0.21 -0.76 0.00 0.00 175.35 174.34 3huj s LYS 18 N -4.54 4.28 -0.04 1.68 2.20 -1.25 0.17 119.74 122.23 3huj s LYS 18 Ca 0.63 1.23 0.01 0.00 -0.36 0.00 0.00 55.97 57.49 3huj s LYS 18 Cb -0.18 -2.37 0.02 0.00 -1.51 0.00 0.00 37.83 33.78 3huj s LYS 18 CO 0.49 0.01 -0.05 0.42 -0.36 0.00 0.00 175.35 175.86 3huj s ILE 19 N -1.96 0.57 -0.10 5.43 1.01 0.49 -4.91 121.20 121.73 3huj s ILE 19 Ca 0.59 -0.15 0.01 0.00 0.00 0.00 0.00 60.65 61.10 3huj s ILE 19 Cb -0.13 -0.59 0.02 0.00 0.01 0.00 0.00 42.46 41.76 3huj s ILE 19 CO 0.18 0.23 -0.13 0.28 0.00 0.00 0.00 174.94 175.50 3huj s THR 20 N 0.87 1.32 -0.20 2.92 -1.32 -1.26 -0.27 115.64 117.70 3huj s THR 20 Ca -0.12 -0.52 -0.06 0.00 -1.21 0.00 0.00 61.69 59.78 3huj s THR 20 Cb -0.14 -1.23 -0.03 0.00 -1.51 0.00 0.00 72.50 69.58 3huj s THR 20 CO 0.01 0.41 0.02 -0.76 -2.21 0.00 0.00 174.62 172.08 3huj s LEU 21 N 1.14 3.39 -0.17 9.08 1.43 0.12 -4.86 118.68 128.82 3huj s LEU 21 Ca -0.04 -0.15 -0.21 0.00 -1.03 0.00 0.00 54.13 52.70 3huj s LEU 21 Cb -0.14 -1.86 -0.03 0.00 0.03 0.00 0.00 46.19 44.19 3huj s LEU 21 CO -0.03 0.07 0.63 -1.61 0.23 0.00 0.00 176.35 175.64 3huj s GLU 22 N 0.96 4.26 -0.10 1.70 0.41 0.03 -1.34 118.70 124.62 3huj s GLU 22 Ca 0.02 0.66 0.02 0.00 -0.41 0.00 0.00 54.97 55.25 3huj s GLU 22 Cb -0.14 -3.54 0.02 0.00 -1.78 0.00 0.00 34.13 28.68 3huj s GLU 22 CO 0.02 -0.16 -0.14 0.00 -0.49 0.00 0.00 175.26 174.49 3huj s SER 24 N 1.01 0.68 -0.25 0.00 1.04 -0.39 -0.39 113.70 115.40 3huj s SER 24 Ca -0.07 -1.42 -0.22 0.00 0.48 0.00 0.00 55.95 54.73 3huj s SER 24 Cb -0.15 0.31 0.07 0.00 0.10 0.00 0.00 66.02 66.35 3huj s SER 24 CO -0.02 -0.81 0.67 -1.58 0.98 0.00 0.00 173.24 172.48 3huj s GLN 25 N -4.06 0.77 0.08 4.02 0.74 -0.71 -0.30 119.66 120.21 3huj s GLN 25 Ca 0.38 0.97 0.24 0.00 0.05 0.00 0.00 55.36 57.00 3huj s GLN 25 Cb 0.07 0.35 0.30 0.00 1.10 0.00 0.00 33.01 34.83 3huj s GLN 25 CO 0.14 -0.10 1.27 0.25 -0.55 0.00 0.00 175.29 176.29 3huj n THR 26 N 2.94 0.25 -0.65 -0.34 -2.24 -1.22 -4.68 114.28 108.35 3huj n THR 26 Ca -0.15 -0.22 -0.07 0.00 -2.27 0.00 0.00 64.05 61.33 3huj n THR 26 Cb 0.56 0.01 0.06 0.00 -2.10 0.00 0.00 70.33 68.86 3huj n THR 26 CO 0.00 0.00 0.00 0.23 -0.57 0.00 0.00 175.07 174.73 3huj n MET 27 N -1.98 -1.50 -2.28 -0.78 2.81 -1.26 -5.00 117.12 107.13 3huj n MET 27 Ca 0.03 -0.44 -0.19 0.00 -1.81 0.00 0.00 57.70 55.29 3huj n MET 27 Cb 0.42 -0.40 0.02 0.00 -0.71 0.00 0.00 33.22 32.55 3huj n MET 27 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 3huj n GLY 28 N 0.75 5.21 3.69 3.03 0.00 -1.26 -4.78 105.19 111.84 3huj n GLY 28 Ca 0.04 -2.31 -0.42 0.00 0.00 0.00 0.00 46.02 43.33 3huj n GLY 28 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3huj s HIS 29 N -3.61 3.39 0.07 1.61 3.76 -1.26 -4.95 115.29 114.31 3huj s HIS 29 Ca 0.45 1.42 -0.18 0.00 -0.15 0.00 0.00 55.06 56.60 3huj s HIS 29 Cb 0.39 -3.30 -0.10 0.00 1.11 0.00 0.00 32.58 30.68 3huj s HIS 29 CO -0.01 -0.74 1.44 -0.44 -0.85 0.00 0.00 174.74 174.14 3huj h ASP 30 N 7.19 0.48 -3.11 1.40 3.32 -1.86 -3.45 116.42 120.40 3huj h ASP 30 Ca -0.34 -0.40 -0.58 0.00 0.02 0.00 0.00 57.03 55.73 3huj h ASP 30 Cb 1.17 -0.13 -0.06 0.00 0.22 0.00 0.00 39.33 40.52 3huj h ASP 30 CO 0.85 0.77 0.76 -0.75 -1.72 0.00 0.00 179.24 179.15 3huj s LYS 31 N -4.62 4.25 0.03 3.56 2.47 -1.26 -2.91 119.74 121.26 3huj s LYS 31 Ca -0.14 1.31 -0.05 0.00 -1.56 0.00 0.00 55.97 55.54 3huj s LYS 31 Cb 0.07 -3.64 -0.01 0.00 -1.46 0.00 0.00 37.83 32.79 3huj s LYS 31 CO 0.76 -0.61 0.07 -1.64 0.16 0.00 0.00 175.35 174.10 3huj s MET 32 N 3.14 0.52 0.04 4.03 -1.94 -0.64 -0.48 119.30 123.96 3huj s MET 32 Ca 0.43 -0.70 0.01 0.00 -1.71 0.00 0.00 55.69 53.73 3huj s MET 32 Cb -0.15 0.20 -0.02 0.00 2.01 0.00 0.00 34.83 36.87 3huj s MET 32 CO 0.06 -0.12 -0.06 0.71 -0.01 0.00 0.00 175.02 175.60 3huj s TYR 33 N -2.27 0.54 -0.11 -0.03 1.51 0.16 -0.77 117.35 116.38 3huj s TYR 33 Ca -0.08 -0.52 0.03 0.00 -1.01 0.00 0.00 57.07 55.50 3huj s TYR 33 Cb -0.03 -0.34 0.00 0.00 -0.11 0.00 0.00 41.96 41.49 3huj s TYR 33 CO -0.03 -0.12 -0.23 -1.58 -1.11 0.00 0.00 175.55 172.48 3huj s TRP 34 N -1.44 2.51 0.18 2.71 0.52 -0.06 -0.47 118.94 122.90 3huj s TRP 34 Ca -0.12 -1.10 0.09 0.00 0.02 0.00 0.00 56.10 54.99 3huj s TRP 34 Cb -0.10 -1.70 -0.04 0.00 -1.15 0.00 0.00 33.47 30.48 3huj s TRP 34 CO -0.00 -0.47 -0.13 0.71 0.02 0.00 0.00 176.95 177.08 3huj s TYR 35 N 0.51 2.56 -0.07 -1.98 1.51 0.28 -0.97 117.35 119.18 3huj s TYR 35 Ca -0.15 -0.25 0.05 0.00 -1.01 0.00 0.00 57.07 55.71 3huj s TYR 35 Cb -0.17 -1.25 -0.01 0.00 -0.11 0.00 0.00 41.96 40.42 3huj s TYR 35 CO 0.05 0.51 -0.24 -1.14 -1.11 0.00 0.00 175.55 173.62 3huj s GLN 36 N -2.80 2.73 -0.16 -0.62 -0.44 0.35 -0.94 119.66 117.78 3huj s GLN 36 Ca 0.24 -0.89 -0.04 0.00 -2.50 0.00 0.00 55.36 52.17 3huj s GLN 36 Cb -0.09 -2.20 0.07 0.00 -1.64 0.00 0.00 33.01 29.15 3huj s GLN 36 CO 0.14 0.30 0.14 -1.14 0.50 0.00 0.00 175.29 175.24 3huj s GLN 37 N 0.03 0.09 0.36 1.67 0.74 0.12 -1.36 119.66 121.32 3huj s GLN 37 Ca -0.10 0.16 -0.26 0.00 0.05 0.00 0.00 55.36 55.22 3huj s GLN 37 Cb -0.15 -1.24 -0.09 0.00 1.10 0.00 0.00 33.01 32.62 3huj s GLN 37 CO 0.06 -0.58 1.06 -0.51 -0.55 0.00 0.00 175.29 174.77 3huj s ASP 38 N 2.23 6.92 0.22 6.67 -0.00 -1.26 -0.84 116.67 130.61 3huj s ASP 38 Ca 0.04 2.10 -0.31 0.00 -0.00 0.00 0.00 52.55 54.38 3huj s ASP 38 Cb -0.15 -2.60 -0.15 0.00 -0.00 0.00 0.00 42.92 40.02 3huj s ASP 38 CO -0.09 -0.38 1.13 -0.81 -0.00 0.00 0.00 175.17 175.03 3huj n PRO 39 N 0.32 1.31 0.00 8.23 -0.04 -1.26 -1.00 135.00 142.56 3huj n PRO 39 Ca 0.03 0.46 0.00 0.00 -0.04 0.00 0.00 63.50 63.96 3huj n PRO 39 Cb 0.48 -1.93 0.00 0.00 -0.04 0.00 0.00 33.50 32.01 3huj n PRO 39 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3huj n GLY 40 N 1.77 1.57 3.93 0.55 0.00 -1.26 -4.99 105.19 106.76 3huj n GLY 40 Ca 0.13 -0.05 -0.29 0.00 0.00 0.00 0.00 46.02 45.81 3huj n GLY 40 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 3huj s MET 41 N 0.00 1.18 0.92 1.61 -1.94 -0.17 -5.07 119.30 115.84 3huj s MET 41 Ca 0.00 -0.32 -0.14 0.00 -1.71 0.00 0.00 55.69 53.52 3huj s MET 41 Cb 0.00 -1.94 0.15 0.00 2.01 0.00 0.00 34.83 35.06 3huj s MET 41 CO 0.00 -2.04 1.21 -1.83 -0.01 0.00 0.00 175.02 172.35 3huj s GLU 42 N -5.70 1.01 -0.40 2.03 -1.05 -1.26 -4.71 118.70 108.62 3huj s GLU 42 Ca 0.69 -0.02 -0.25 0.00 -0.15 0.00 0.00 54.97 55.24 3huj s GLU 42 Cb -0.06 -1.85 0.02 0.00 -0.44 0.00 0.00 34.13 31.79 3huj s GLU 42 CO 0.51 -2.22 0.88 -0.51 0.95 0.00 0.00 175.26 174.86 3huj s LEU 43 N -5.93 4.05 -0.35 1.83 1.43 -1.26 -4.51 118.68 113.94 3huj s LEU 43 Ca 0.67 0.36 -0.13 0.00 -1.03 0.00 0.00 54.13 54.00 3huj s LEU 43 Cb -0.10 -3.16 -0.00 0.00 0.03 0.00 0.00 46.19 42.96 3huj s LEU 43 CO 0.52 -0.88 0.24 -1.00 0.23 0.00 0.00 176.35 175.47 3huj s HIS 44 N 3.43 3.23 -0.12 0.29 3.76 -0.46 -4.94 115.29 120.47 3huj s HIS 44 Ca 0.35 -0.41 -0.29 0.00 -0.15 0.00 0.00 55.06 54.56 3huj s HIS 44 Cb -0.12 -2.48 -0.07 0.00 1.11 0.00 0.00 32.58 31.02 3huj s HIS 44 CO 0.20 -0.45 2.11 -0.11 -0.85 0.00 0.00 174.74 175.64 3huj n LEU 45 N 5.09 3.59 -0.06 0.89 0.00 -1.26 -0.50 117.00 124.76 3huj n LEU 45 Ca -0.12 0.53 -0.04 0.00 0.00 0.00 0.00 56.01 56.38 3huj n LEU 45 Cb 0.49 -1.52 -0.11 0.00 0.00 0.00 0.00 43.42 42.27 3huj n LEU 45 CO 0.37 -0.30 -0.90 2.30 0.00 0.00 0.00 177.39 178.86 3huj n ILE 46 N 6.72 0.75 -3.72 1.96 -5.35 -0.14 -1.16 119.36 118.42 3huj n ILE 46 Ca 0.26 -0.54 -0.14 0.00 -0.27 0.00 0.00 62.75 62.06 3huj n ILE 46 Cb 0.42 -0.45 -0.08 0.00 -1.74 0.00 0.00 39.64 37.79 3huj n ILE 46 CO 0.00 0.00 0.00 -1.00 -1.76 0.00 0.00 176.55 173.79 3huj s HIS 47 N -2.51 -0.25 0.20 4.28 3.76 -1.15 -1.35 115.29 118.27 3huj s HIS 47 Ca -0.07 0.38 -0.06 0.00 -0.15 0.00 0.00 55.06 55.16 3huj s HIS 47 Cb 0.05 0.15 -0.02 0.00 1.11 0.00 0.00 32.58 33.87 3huj s HIS 47 CO 0.59 -0.44 0.25 1.52 -0.85 0.00 0.00 174.74 175.81 3huj s TYR 48 N -1.46 0.75 -0.12 1.40 -0.85 -0.56 -0.88 117.35 115.63 3huj s TYR 48 Ca -0.12 -1.06 -0.16 0.00 -0.52 0.00 0.00 57.07 55.21 3huj s TYR 48 Cb -0.04 -0.24 0.04 0.00 0.38 0.00 0.00 41.96 42.10 3huj s TYR 48 CO 0.04 -0.74 0.42 0.45 -1.52 0.00 0.00 175.55 174.20 3huj s SER 49 N -3.07 -0.40 0.00 -0.18 0.15 0.05 -0.71 113.70 109.53 3huj s SER 49 Ca 0.28 0.67 0.21 0.00 0.70 0.00 0.00 55.95 57.81 3huj s SER 49 Cb 0.04 0.72 0.27 0.00 -1.71 0.00 0.00 66.02 65.34 3huj s SER 49 CO 0.08 -0.26 1.25 -1.22 1.20 0.00 0.00 173.24 174.29 3huj n TYR 50 N 2.31 0.22 -1.43 3.44 4.02 -1.26 -1.62 117.16 122.83 3huj n TYR 50 Ca -0.16 -0.12 0.00 0.00 -0.01 0.00 0.00 57.90 57.61 3huj n TYR 50 Cb 0.57 -0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.89 3huj n TYR 50 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 3huj n GLY 51 N 1.25 0.23 3.76 2.72 0.00 -1.14 -4.43 105.19 107.57 3huj n GLY 51 Ca 0.15 -1.65 -0.41 0.00 0.00 0.00 0.00 46.02 44.11 3huj n GLY 51 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3huj s VAL 52 N -2.53 3.08 0.00 1.61 -7.23 -1.26 -2.27 120.40 111.80 3huj s VAL 52 Ca 0.00 1.04 0.00 0.00 -1.81 0.00 0.00 61.98 61.21 3huj s VAL 52 Cb 0.00 -3.66 0.00 0.00 0.56 0.00 0.00 36.38 33.28 3huj s VAL 52 CO 0.00 0.23 0.00 -3.20 -0.31 0.00 0.00 175.10 171.82 3huj n ASN 53 N 1.32 -3.07 -4.57 4.85 4.05 0.19 -4.99 115.26 113.04 3huj n ASN 53 Ca 0.01 0.00 -0.40 0.00 0.45 0.00 0.00 54.58 54.64 3huj n ASN 53 Cb 0.43 -1.74 -0.09 0.00 1.23 0.00 0.00 39.78 39.61 3huj n ASN 53 CO 0.00 0.00 0.00 -0.55 -3.05 0.00 0.00 177.26 173.66 3huj s SER 54 N -2.16 6.26 -0.36 1.20 0.15 -0.96 -5.01 113.70 112.81 3huj s SER 54 Ca 0.00 0.06 0.01 0.00 0.70 0.00 0.00 55.95 56.72 3huj s SER 54 Cb 0.00 -2.23 0.15 0.00 -1.71 0.00 0.00 66.02 62.23 3huj s SER 54 CO 0.00 -0.32 0.25 0.42 1.20 0.00 0.00 173.24 174.78 3huj s THR 55 N 2.17 0.14 0.29 6.45 -4.23 -1.26 -4.47 115.64 114.72 3huj s THR 55 Ca 0.16 -1.85 -0.09 0.00 -1.18 0.00 0.00 61.69 58.73 3huj s THR 55 Cb -0.16 -1.11 -0.07 0.00 1.34 0.00 0.00 72.50 72.51 3huj s THR 55 CO 0.11 -1.01 0.61 -1.61 -0.54 0.00 0.00 174.62 172.18 3huj s GLU 56 N 0.90 3.78 0.20 3.99 0.41 0.11 -4.96 118.70 123.12 3huj s GLU 56 Ca 0.21 0.28 -0.20 0.00 -0.41 0.00 0.00 54.97 54.86 3huj s GLU 56 Cb -0.17 -2.58 -0.08 0.00 -1.78 0.00 0.00 34.13 29.52 3huj s GLU 56 CO -0.03 0.21 0.70 0.15 -0.49 0.00 0.00 175.26 175.80 3huj s LYS 57 N -3.20 4.26 0.00 1.61 -0.14 -1.26 -1.50 119.74 119.52 3huj s LYS 57 Ca 0.48 0.86 0.00 0.00 -1.36 0.00 0.00 55.97 55.95 3huj s LYS 57 Cb -0.11 -2.96 0.00 0.00 -1.68 0.00 0.00 37.83 33.08 3huj s LYS 57 CO 0.25 0.44 0.00 0.41 -0.76 0.00 0.00 175.35 175.69 3huj n GLY 58 N 0.91 0.18 0.05 -3.33 0.00 -0.46 -4.75 105.19 97.80 3huj n GLY 58 Ca -0.04 -1.86 -0.12 0.00 0.00 0.00 0.00 46.02 44.00 3huj n GLY 58 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 3huj h ASP 59 N 0.00 0.02 -3.63 1.61 3.32 -1.43 -3.43 116.42 112.88 3huj h ASP 59 Ca 0.00 -0.09 -0.51 0.00 0.02 0.00 0.00 57.03 56.45 3huj h ASP 59 Cb 0.00 -0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.52 3huj h ASP 59 CO 0.00 0.10 0.29 -0.22 -1.72 0.00 0.00 179.24 177.69 3huj s LEU 60 N -10.01 4.59 0.36 1.55 2.96 -0.41 -5.04 118.68 112.69 3huj s LEU 60 Ca -0.14 1.79 -0.27 0.00 -0.22 0.00 0.00 54.13 55.30 3huj s LEU 60 Cb 0.05 -3.48 -0.09 0.00 0.50 0.00 0.00 46.19 43.17 3huj s LEU 60 CO 0.67 0.13 1.20 -0.55 -1.32 0.00 0.00 176.35 176.47 3huj s SER 61 N -0.88 6.69 -0.14 3.68 0.15 -1.26 -4.61 113.70 117.33 3huj s SER 61 Ca 0.40 2.44 -0.18 0.00 0.70 0.00 0.00 55.95 59.31 3huj s SER 61 Cb -0.24 -2.63 0.05 0.00 -1.71 0.00 0.00 66.02 61.49 3huj s SER 61 CO 0.29 -0.56 0.48 -0.55 1.20 0.00 0.00 173.24 174.10 3huj s SER 62 N -0.90 -0.47 0.00 5.45 0.15 -1.26 -5.02 113.70 111.65 3huj s SER 62 Ca 0.53 0.80 0.16 0.00 0.70 0.00 0.00 55.95 58.13 3huj s SER 62 Cb -0.34 0.83 0.50 0.00 -1.71 0.00 0.00 66.02 65.30 3huj s SER 62 CO 0.43 -0.28 1.39 -1.84 1.20 0.00 0.00 173.24 174.15 3huj n GLU 63 N 2.30 1.87 -2.19 5.44 0.28 -1.26 -4.90 120.64 122.17 3huj n GLU 63 Ca -0.16 -1.33 -0.33 0.00 -0.16 0.00 0.00 57.16 55.18 3huj n GLU 63 Cb 0.57 -1.35 -0.00 0.00 1.43 0.00 0.00 31.44 32.08 3huj n GLU 63 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 177.13 175.43 3huj s SER 65 N -1.24 5.96 0.17 -1.84 1.04 -1.26 -4.66 113.70 111.87 3huj s SER 65 Ca 0.29 1.84 0.10 0.00 0.48 0.00 0.00 55.95 58.66 3huj s SER 65 Cb 0.15 -2.54 -0.04 0.00 0.10 0.00 0.00 66.02 63.69 3huj s SER 65 CO 0.22 -1.05 -0.22 0.42 0.98 0.00 0.00 173.24 173.59 3huj s THR 66 N -2.32 2.09 0.32 2.02 -4.23 0.11 -4.98 115.64 108.65 3huj s THR 66 Ca 0.65 -1.91 0.10 0.00 -1.18 0.00 0.00 61.69 59.35 3huj s THR 66 Cb -0.16 -1.95 -0.06 0.00 1.34 0.00 0.00 72.50 71.67 3huj s THR 66 CO 0.32 -0.15 -0.13 0.68 -0.54 0.00 0.00 174.62 174.80 3huj s VAL 67 N -1.66 2.28 -0.01 2.29 -7.23 -1.26 0.00 120.40 114.81 3huj s VAL 67 Ca 0.17 -2.27 0.00 0.00 -1.81 0.00 0.00 61.98 58.06 3huj s VAL 67 Cb -0.08 -2.50 0.01 0.00 0.56 0.00 0.00 36.38 34.37 3huj s VAL 67 CO 0.08 -0.28 0.01 -0.55 -0.31 0.00 0.00 175.10 174.04 3huj s SER 68 N -3.56 0.05 -0.58 4.85 0.15 -0.98 -4.99 113.70 108.65 3huj s SER 68 Ca 0.31 0.02 0.04 0.00 0.70 0.00 0.00 55.95 57.02 3huj s SER 68 Cb -0.00 -0.04 0.16 0.00 -1.71 0.00 0.00 66.02 64.43 3huj s SER 68 CO 0.15 -0.06 0.40 -0.60 1.20 0.00 0.00 173.24 174.34 3huj s ARG 69 N 0.51 1.87 -0.01 5.44 6.06 -1.26 -3.46 118.95 128.10 3huj s ARG 69 Ca -0.04 -2.80 0.18 0.00 -2.50 0.00 0.00 55.73 50.57 3huj s ARG 69 Cb -0.06 -2.76 -0.22 0.00 0.06 0.00 0.00 34.95 31.97 3huj s ARG 69 CO -0.01 -1.28 0.63 1.51 -2.50 0.00 0.00 175.30 173.64 3huj n ILE 70 N 2.49 0.00 -4.03 4.11 0.13 -1.26 0.56 119.36 121.35 3huj n ILE 70 Ca 0.20 -0.20 -0.12 0.00 -1.10 0.00 0.00 62.75 61.52 3huj n ILE 70 Cb 0.38 0.68 -0.12 0.00 -0.84 0.00 0.00 39.64 39.74 3huj n ILE 70 CO 0.00 0.00 0.00 -0.13 2.80 0.00 0.00 176.55 179.22 3huj s ARG 71 N -2.87 0.38 0.24 9.51 0.52 -1.26 -4.94 118.95 120.53 3huj s ARG 71 Ca 0.02 -0.51 -0.04 0.00 -0.52 0.00 0.00 55.73 54.67 3huj s ARG 71 Cb 0.13 -0.16 0.42 0.00 0.52 0.00 0.00 34.95 35.85 3huj s ARG 71 CO 0.73 0.03 1.78 1.15 0.02 0.00 0.00 175.30 179.01 3huj h THR 72 N 4.72 0.81 -0.02 0.02 2.02 -1.96 -3.13 112.91 115.37 3huj h THR 72 Ca -0.32 -0.22 0.00 0.00 0.77 0.00 0.00 66.41 66.65 3huj h THR 72 Cb 1.20 0.12 0.00 0.00 -1.74 0.00 0.00 68.15 67.73 3huj h THR 72 CO 0.44 0.12 -0.05 -1.84 0.37 0.00 0.00 175.52 174.56 3huj n GLU 73 N -4.85 1.70 -4.71 6.66 0.00 -1.26 -4.85 120.64 113.33 3huj n GLU 73 Ca 0.14 -1.12 -0.25 0.00 0.00 0.00 0.00 57.16 55.93 3huj n GLU 73 Cb 0.33 -1.48 -0.16 0.00 0.00 0.00 0.00 31.44 30.14 3huj n GLU 73 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.13 176.12 3huj s HIS 74 N -2.07 1.54 -0.42 -1.84 3.76 -1.18 -1.74 115.29 113.34 3huj s HIS 74 Ca 0.34 -0.47 0.10 0.00 -0.15 0.00 0.00 55.06 54.87 3huj s HIS 74 Cb 0.20 -1.07 0.33 0.00 1.11 0.00 0.00 32.58 33.16 3huj s HIS 74 CO 0.36 -0.19 0.74 0.34 -0.85 0.00 0.00 174.74 175.14 3huj n PHE 75 N 3.35 0.94 -1.88 1.40 -0.00 0.48 -4.40 117.46 117.34 3huj n PHE 75 Ca -0.19 -3.83 -0.41 0.00 -0.00 0.00 0.00 57.45 53.01 3huj n PHE 75 Cb 0.53 -0.43 -0.02 0.00 -0.00 0.00 0.00 39.48 39.56 3huj n PHE 75 CO 0.00 0.00 0.00 -1.25 -0.00 0.00 0.00 176.76 175.51 3huj s PRO 76 N -2.46 4.19 -0.11 -7.13 0.04 -1.22 -4.21 135.00 124.09 3huj s PRO 76 Ca 0.41 2.46 -0.04 0.00 0.04 0.00 0.00 61.00 63.87 3huj s PRO 76 Cb 0.31 -3.06 -0.04 0.00 0.04 0.00 0.00 34.50 31.75 3huj s PRO 76 CO -0.09 -0.53 0.03 -1.17 0.04 0.00 0.00 177.00 175.28 3huj s LEU 77 N -0.56 3.75 -0.01 -3.56 0.20 -0.45 -2.32 118.68 115.74 3huj s LEU 77 Ca 0.61 0.18 0.06 0.00 0.69 0.00 0.00 54.13 55.67 3huj s LEU 77 Cb -0.45 -1.88 -0.02 0.00 -0.43 0.00 0.00 46.19 43.41 3huj s LEU 77 CO 0.47 0.35 -0.20 -0.89 -0.29 0.00 0.00 176.35 175.79 3huj s THR 78 N -0.67 1.57 -0.22 3.68 2.01 0.10 0.16 115.64 122.27 3huj s THR 78 Ca 0.11 -0.87 -0.00 0.00 0.31 0.00 0.00 61.69 61.23 3huj s THR 78 Cb -0.12 -1.31 0.02 0.00 0.01 0.00 0.00 72.50 71.11 3huj s THR 78 CO 0.02 0.42 -0.11 -0.76 -0.69 0.00 0.00 174.62 173.50 3huj s LEU 79 N -0.52 2.81 0.36 4.42 2.01 0.63 0.08 118.68 128.47 3huj s LEU 79 Ca 0.08 -0.80 0.15 0.00 0.01 0.00 0.00 54.13 53.57 3huj s LEU 79 Cb -0.08 -1.59 0.66 0.00 0.01 0.00 0.00 46.19 45.19 3huj s LEU 79 CO -0.01 -0.08 1.75 -0.33 1.01 0.00 0.00 176.35 178.70 3huj h GLU 80 N 7.97 0.00 -2.61 1.70 4.39 -1.83 0.14 114.58 124.34 3huj h GLU 80 Ca -0.37 0.00 -0.45 0.00 0.34 0.00 0.00 59.36 58.88 3huj h GLU 80 Cb 1.12 0.00 -0.38 0.00 -0.10 0.00 0.00 28.75 29.39 3huj h GLU 80 CO 0.59 0.42 -0.73 0.45 -1.16 0.00 0.00 179.01 178.58 3huj s SER 81 N -6.68 2.76 0.16 1.42 0.15 -1.26 -3.90 113.70 106.35 3huj s SER 81 Ca -0.01 -1.00 -0.33 0.00 0.70 0.00 0.00 55.95 55.30 3huj s SER 81 Cb 0.13 -0.05 -0.13 0.00 -1.71 0.00 0.00 66.02 64.26 3huj s SER 81 CO 0.71 -0.41 1.62 0.00 1.20 0.00 0.00 173.24 176.37 3huj n ALA 82 N 5.27 1.62 -2.92 5.45 0.00 0.13 -4.71 120.51 125.36 3huj n ALA 82 Ca -0.05 0.43 -0.11 0.00 0.00 0.00 0.00 53.44 53.71 3huj n ALA 82 Cb 0.44 -2.39 -0.12 0.00 0.00 0.00 0.00 19.45 17.38 3huj n ALA 82 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 177.50 176.52 3huj s ARG 83 N 1.16 0.38 0.49 0.00 1.70 -1.26 0.19 118.95 121.61 3huj s ARG 83 Ca 0.79 -0.61 0.36 0.00 -0.47 0.00 0.00 55.73 55.80 3huj s ARG 83 Cb -0.64 -0.08 1.50 0.00 -0.57 0.00 0.00 34.95 35.16 3huj s ARG 83 CO 0.37 0.00 1.67 -1.35 -1.08 0.00 0.00 175.30 174.92 3huj h PRO 84 N 4.76 0.08 0.00 3.89 0.11 -1.91 0.25 132.00 139.17 3huj h PRO 84 Ca -0.33 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.78 3huj h PRO 84 Cb 1.21 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.30 3huj h PRO 84 CO 0.42 0.05 0.00 -1.13 -0.21 0.00 0.00 178.00 177.13 3huj n SER 85 N -4.36 0.38 -0.00 -2.05 3.41 -1.26 -1.87 113.62 107.88 3huj n SER 85 Ca 0.35 0.60 0.15 0.00 -0.26 0.00 0.00 58.87 59.71 3huj n SER 85 Cb 1.48 -0.68 0.79 0.00 -0.26 0.00 0.00 64.21 65.54 3huj n SER 85 CO 0.00 0.00 0.00 1.41 -0.16 0.00 0.00 175.04 176.29 3huj n HIS 86 N -1.93 0.00 -1.78 7.33 8.25 0.87 -4.80 115.22 123.15 3huj n HIS 86 Ca 0.02 0.00 -0.42 0.00 -0.26 0.00 0.00 57.72 57.06 3huj n HIS 86 Cb 0.19 -0.24 -0.03 0.00 1.12 0.00 0.00 29.99 31.03 3huj n HIS 86 CO 0.00 0.00 0.00 0.99 0.64 0.00 0.00 176.34 177.97 3huj s THR 87 N -2.48 3.22 -0.05 1.59 2.01 -0.78 -4.85 115.64 114.30 3huj s THR 87 Ca 0.32 0.25 -0.28 0.00 0.31 0.00 0.00 61.69 62.29 3huj s THR 87 Cb 0.21 -3.19 0.09 0.00 0.01 0.00 0.00 72.50 69.61 3huj s THR 87 CO 0.45 -0.06 1.27 -0.24 -0.69 0.00 0.00 174.62 175.35 3huj n SER 88 N 8.40 -1.07 -4.66 3.53 2.88 -0.96 -4.95 113.62 116.79 3huj n SER 88 Ca 0.21 -1.14 -0.35 0.00 -1.33 0.00 0.00 58.87 56.27 3huj n SER 88 Cb 0.43 1.63 -0.10 0.00 -0.75 0.00 0.00 64.21 65.43 3huj n SER 88 CO 0.00 0.00 0.00 -1.58 -1.23 0.00 0.00 175.04 172.23 3huj s GLN 89 N -2.01 3.34 -0.20 -1.46 0.74 -0.02 -1.78 119.66 118.28 3huj s GLN 89 Ca 0.30 -0.39 0.00 0.00 0.05 0.00 0.00 55.36 55.33 3huj s GLN 89 Cb -0.00 -2.94 0.02 0.00 1.10 0.00 0.00 33.01 31.19 3huj s GLN 89 CO -0.02 0.55 -0.16 0.71 -0.55 0.00 0.00 175.29 175.83 3huj s TYR 90 N -0.45 2.86 -0.19 1.67 1.51 -0.02 0.14 117.35 122.88 3huj s TYR 90 Ca 0.09 -1.59 -0.02 0.00 -1.01 0.00 0.00 57.07 54.54 3huj s TYR 90 Cb -0.12 -1.96 -0.00 0.00 -0.11 0.00 0.00 41.96 39.77 3huj s TYR 90 CO 0.02 -0.77 -0.11 -0.51 -1.11 0.00 0.00 175.55 173.07 3huj s LEU 91 N 1.30 2.63 0.30 -1.29 1.43 -0.12 -1.11 118.68 121.82 3huj s LEU 91 Ca 0.04 -0.45 -0.12 0.00 -1.03 0.00 0.00 54.13 52.56 3huj s LEU 91 Cb -0.14 -1.63 -0.08 0.00 0.03 0.00 0.00 46.19 44.37 3huj s LEU 91 CO -0.10 0.03 0.67 0.00 0.23 0.00 0.00 176.35 177.17 3huj s ALA 93 N -1.97 -0.82 0.18 0.00 0.00 0.38 -0.72 121.76 118.81 3huj s ALA 93 Ca 0.51 0.25 0.06 0.00 0.00 0.00 0.00 51.96 52.79 3huj s ALA 93 Cb -0.11 0.20 -0.04 0.00 0.00 0.00 0.00 23.12 23.17 3huj s ALA 93 CO 0.20 -0.35 -0.13 -1.54 0.00 0.00 0.00 175.76 173.95 3huj s SER 94 N -1.68 2.24 -0.04 0.00 1.04 0.03 0.39 113.70 115.68 3huj s SER 94 Ca -0.09 -1.00 0.04 0.00 0.48 0.00 0.00 55.95 55.38 3huj s SER 94 Cb -0.03 -0.08 -0.00 0.00 0.10 0.00 0.00 66.02 66.01 3huj s SER 94 CO 0.01 -0.22 -0.14 -0.44 0.98 0.00 0.00 173.24 173.42 3huj s SER 95 N -3.17 1.84 0.13 7.02 0.01 0.37 -0.79 113.70 119.10 3huj s SER 95 Ca 0.19 -0.30 -0.24 0.00 1.31 0.00 0.00 55.95 56.91 3huj s SER 95 Cb 0.00 -0.48 0.08 0.00 0.21 0.00 0.00 66.02 65.83 3huj s SER 95 CO 0.04 0.13 1.10 -0.83 0.41 0.00 0.00 173.24 174.09 3huj s GLY 96 N 0.06 0.00 0.80 3.44 0.00 -1.02 -4.17 107.32 106.44 3huj s GLY 96 Ca -0.03 -0.15 -0.13 0.00 0.00 0.00 0.00 44.72 44.41 3huj s GLY 96 CO 0.01 2.78 1.17 -2.27 0.00 0.00 0.00 173.10 174.79 3huj s LEU 97 N -3.43 3.11 0.00 0.66 2.96 -1.26 -1.42 118.68 119.31 3huj s LEU 97 Ca 0.22 2.24 0.00 0.00 -0.22 0.00 0.00 54.13 56.37 3huj s LEU 97 Cb -0.02 -4.57 0.00 0.00 0.50 0.00 0.00 46.19 42.10 3huj s LEU 97 CO 0.03 -2.55 0.00 -2.11 -1.32 0.00 0.00 176.35 170.40 3huj n ARG 98 N -3.37 0.06 0.25 1.98 1.85 -1.22 -4.83 116.66 111.39 3huj n ARG 98 Ca 0.12 0.00 0.12 0.00 -1.00 0.00 0.00 57.85 57.09 3huj n ARG 98 Cb 0.51 0.00 0.67 0.00 -1.05 0.00 0.00 32.46 32.60 3huj n ARG 98 CO 0.00 0.00 0.00 -0.44 -0.01 0.00 0.00 177.63 177.18 3huj h ASP 99 N 0.00 0.00 -2.43 2.89 3.45 -1.96 -3.45 116.42 114.91 3huj h ASP 99 Ca 0.00 0.00 0.00 0.00 0.43 0.00 0.00 57.03 57.46 3huj h ASP 99 Cb 0.00 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 38.77 3huj h ASP 99 CO 0.00 0.14 0.00 -2.11 -1.57 0.00 0.00 179.24 175.70 3huj n ARG 100 N -3.67 1.88 -0.10 3.56 1.85 -1.26 -5.03 116.66 113.89 3huj n ARG 100 Ca -0.02 0.00 -0.02 0.00 -1.00 0.00 0.00 57.85 56.82 3huj n ARG 100 Cb 0.26 0.00 0.02 0.00 -1.05 0.00 0.00 32.46 31.69 3huj n ARG 100 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 3huj n GLY 101 N 3.98 2.13 3.49 2.89 0.00 -1.26 -4.84 105.19 111.57 3huj n GLY 101 Ca 0.00 -0.09 -0.31 0.00 0.00 0.00 0.00 46.02 45.63 3huj n GLY 101 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3huj s LEU 102 N -0.27 2.72 -0.20 0.99 1.02 -1.26 -5.05 118.68 116.63 3huj s LEU 102 Ca 0.05 -0.41 -0.20 0.00 0.02 0.00 0.00 54.13 53.58 3huj s LEU 102 Cb 0.04 -1.58 -0.03 0.00 0.02 0.00 0.00 46.19 44.64 3huj s LEU 102 CO 0.01 0.24 0.60 -0.31 0.02 0.00 0.00 176.35 176.91 3huj s TYR 103 N -0.99 3.38 0.22 0.29 1.51 -1.26 -3.39 117.35 117.11 3huj s TYR 103 Ca 0.16 0.88 0.09 0.00 -1.01 0.00 0.00 57.07 57.20 3huj s TYR 103 Cb -0.11 -2.76 -0.05 0.00 -0.11 0.00 0.00 41.96 38.94 3huj s TYR 103 CO 0.07 -0.15 -0.17 -1.21 -1.11 0.00 0.00 175.55 172.98 3huj s GLU 105 N 1.82 1.45 0.25 -0.62 2.02 -0.50 -4.87 118.70 118.24 3huj s GLU 105 Ca 0.27 -1.62 -0.19 0.00 0.02 0.00 0.00 54.97 53.45 3huj s GLU 105 Cb -0.16 -1.39 -0.08 0.00 0.10 0.00 0.00 34.13 32.59 3huj s GLU 105 CO 0.10 0.25 0.74 -0.65 0.02 0.00 0.00 175.26 175.72 3huj s GLN 106 N -3.44 4.21 -0.18 1.61 -0.21 -1.26 -2.42 119.66 117.97 3huj s GLN 106 Ca 0.24 0.85 0.00 0.00 0.02 0.00 0.00 55.36 56.47 3huj s GLN 106 Cb -0.03 -2.77 0.04 0.00 1.00 0.00 0.00 33.01 31.24 3huj s GLN 106 CO 0.10 0.34 -0.10 0.71 -2.12 0.00 0.00 175.29 174.22 3huj s TYR 107 N -1.63 2.15 -0.11 0.91 2.02 0.03 -4.94 117.35 115.77 3huj s TYR 107 Ca 0.46 -1.35 -0.11 0.00 -0.37 0.00 0.00 57.07 55.69 3huj s TYR 107 Cb -0.15 -1.53 -0.05 0.00 -0.40 0.00 0.00 41.96 39.83 3huj s TYR 107 CO 0.20 -0.69 0.24 -0.06 -1.57 0.00 0.00 175.55 173.68 3huj s PHE 108 N 1.49 3.57 0.93 2.71 0.40 -1.26 -0.79 117.98 125.02 3huj s PHE 108 Ca 0.01 0.63 -0.12 0.00 -0.60 0.00 0.00 56.93 56.84 3huj s PHE 108 Cb -0.15 -2.16 0.15 0.00 0.51 0.00 0.00 43.02 41.37 3huj s PHE 108 CO -0.09 0.53 1.13 0.20 0.70 0.00 0.00 175.22 177.69 3huj s GLY 109 N -0.47 1.57 0.51 4.36 0.00 0.10 -4.66 107.32 108.73 3huj s GLY 109 Ca 0.17 -0.51 0.29 0.00 0.00 0.00 0.00 44.72 44.67 3huj s GLY 109 CO 0.05 0.06 1.93 -2.55 0.00 0.00 0.00 173.10 172.60 3huj h PRO 110 N -1.59 0.00 0.00 2.90 0.11 -1.88 -3.43 132.00 128.11 3huj h PRO 110 Ca -0.51 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.60 3huj h PRO 110 Cb 1.33 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.44 3huj h PRO 110 CO 0.61 0.11 0.00 0.41 -0.21 0.00 0.00 178.00 178.91 3huj n GLY 111 N -0.01 1.62 3.16 -0.55 0.00 -1.26 -5.04 105.19 103.12 3huj n GLY 111 Ca 0.00 -1.77 -0.30 0.00 0.00 0.00 0.00 46.02 43.95 3huj n GLY 111 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3huj s THR 112 N -2.66 1.82 -0.28 2.61 2.01 -0.27 -4.73 115.64 114.14 3huj s THR 112 Ca 0.00 -0.87 -0.17 0.00 0.31 0.00 0.00 61.69 60.96 3huj s THR 112 Cb 0.00 -1.59 -0.02 0.00 0.01 0.00 0.00 72.50 70.89 3huj s THR 112 CO 0.00 0.51 0.49 -0.13 -0.69 0.00 0.00 174.62 174.79 3huj s ARG 113 N 0.52 3.97 -0.11 4.92 1.81 -0.84 -0.84 118.95 128.38 3huj s ARG 113 Ca -0.16 0.17 0.02 0.00 -1.72 0.00 0.00 55.73 54.04 3huj s ARG 113 Cb -0.17 -3.68 -0.01 0.00 -0.45 0.00 0.00 34.95 30.64 3huj s ARG 113 CO 0.06 -0.39 -0.17 -1.17 -0.68 0.00 0.00 175.30 172.94 3huj s LEU 114 N 2.28 2.49 -0.17 2.53 2.96 -0.73 -0.44 118.68 127.60 3huj s LEU 114 Ca 0.19 -0.40 0.00 0.00 -0.22 0.00 0.00 54.13 53.71 3huj s LEU 114 Cb -0.16 -1.53 0.03 0.00 0.50 0.00 0.00 46.19 45.03 3huj s LEU 114 CO 0.10 0.18 -0.11 -0.89 -1.32 0.00 0.00 176.35 174.31 3huj s THR 115 N 0.27 1.53 -0.33 3.68 2.01 -0.38 -2.27 115.64 120.16 3huj s THR 115 Ca -0.12 -0.78 -0.16 0.00 0.31 0.00 0.00 61.69 60.93 3huj s THR 115 Cb -0.16 -1.54 -0.01 0.00 0.01 0.00 0.00 72.50 70.79 3huj s THR 115 CO 0.06 0.29 0.43 -0.69 -0.69 0.00 0.00 174.62 174.02 3huj s VAL 116 N 1.47 5.11 0.29 3.82 1.01 -1.26 -2.48 120.40 128.37 3huj s VAL 116 Ca 0.02 0.29 0.06 0.00 0.00 0.00 0.00 61.98 62.35 3huj s VAL 116 Cb -0.15 -3.85 -0.02 0.00 0.00 0.00 0.00 36.38 32.36 3huj s VAL 116 CO -0.09 -0.08 0.36 0.28 0.00 0.00 0.00 175.10 175.57 3huj s THR 117 N 2.18 4.38 0.09 3.92 -1.32 -0.43 -4.36 115.64 120.09 3huj s THR 117 Ca 0.15 -1.13 -0.14 0.00 -1.21 0.00 0.00 61.69 59.36 3huj s THR 117 Cb -0.16 -3.50 -0.15 0.00 -1.51 0.00 0.00 72.50 67.19 3huj s THR 117 CO 0.12 -0.24 1.31 -0.33 -2.21 0.00 0.00 174.62 173.27 3huj h GLU 118 N 1.14 0.72 -3.83 7.08 3.07 -1.94 0.23 114.58 121.05 3huj h GLU 118 Ca -0.48 -0.54 -0.15 0.00 -0.50 0.00 0.00 59.36 57.69 3huj h GLU 118 Cb 1.25 0.10 -0.20 0.00 -0.84 0.00 0.00 28.75 29.05 3huj h GLU 118 CO 0.57 1.16 -0.61 0.34 -1.40 0.00 0.00 179.01 179.08 3huj s ASP 119 N -6.90 0.18 0.33 1.42 -1.08 -1.26 -3.83 116.67 105.54 3huj s ASP 119 Ca -0.11 -0.45 0.26 0.00 -0.52 0.00 0.00 52.55 51.72 3huj s ASP 119 Cb 0.08 0.16 0.77 0.00 -1.46 0.00 0.00 42.92 42.46 3huj s ASP 119 CO 0.87 -0.38 1.74 -0.07 0.52 0.00 0.00 175.17 177.86 3huj h LEU 120 N 4.28 0.00 -1.28 -1.34 3.38 -1.95 -3.02 115.31 115.38 3huj h LEU 120 Ca -0.32 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.65 3huj h LEU 120 Cb 1.20 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.95 3huj h LEU 120 CO 0.44 0.00 0.00 0.07 0.09 0.00 0.00 178.44 179.04 3huj h LYS 121 N 0.00 0.00 0.00 1.13 2.10 -1.96 -1.81 116.57 116.03 3huj h LYS 121 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3huj h LYS 121 Cb 0.73 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.06 3huj h LYS 121 CO 0.00 0.00 0.00 -0.91 -2.00 0.00 0.00 179.45 176.54 3huj h ASN 122 N 0.00 0.00 -3.06 7.07 2.35 -1.94 -3.44 115.58 116.56 3huj h ASN 122 Ca 0.00 0.00 -0.55 0.00 -0.55 0.00 0.00 56.30 55.20 3huj h ASN 122 Cb 0.23 0.00 -0.03 0.00 0.05 0.00 0.00 38.32 38.58 3huj h ASN 122 CO 0.00 0.00 0.74 -0.69 -1.65 0.00 0.00 177.43 175.83 3huj s VAL 123 N -3.30 4.27 0.00 2.81 1.01 -0.68 -4.64 120.40 119.88 3huj s VAL 123 Ca 0.06 1.59 0.02 0.00 0.00 0.00 0.00 61.98 63.65 3huj s VAL 123 Cb 0.10 -4.02 -0.01 0.00 0.00 0.00 0.00 36.38 32.45 3huj s VAL 123 CO 0.52 -0.03 -0.06 -0.36 0.00 0.00 0.00 175.10 175.17 3huj s PHE 124 N 2.46 0.55 0.48 5.22 0.08 -0.34 -4.78 117.98 121.64 3huj s PHE 124 Ca 0.55 -0.15 -0.19 0.00 0.12 0.00 0.00 56.93 57.26 3huj s PHE 124 Cb -0.24 -0.35 -0.09 0.00 -0.57 0.00 0.00 43.02 41.77 3huj s PHE 124 CO 0.20 -0.02 0.98 -1.25 -0.10 0.00 0.00 175.22 175.04 3huj s PRO 125 N -0.32 4.00 0.38 0.24 0.04 -1.26 -1.85 135.00 136.22 3huj s PRO 125 Ca 0.01 1.12 -0.26 0.00 0.04 0.00 0.00 61.00 61.91 3huj s PRO 125 Cb -0.03 -2.14 -0.09 0.00 0.04 0.00 0.00 34.50 32.28 3huj s PRO 125 CO -0.00 -0.23 1.15 -1.25 0.04 0.00 0.00 177.00 176.70 3huj s PRO 126 N -3.51 4.18 0.08 0.56 0.04 -1.26 -4.44 135.00 130.65 3huj s PRO 126 Ca 0.62 1.81 -0.17 0.00 0.04 0.00 0.00 61.00 63.30 3huj s PRO 126 Cb -0.11 -2.76 -0.07 0.00 0.04 0.00 0.00 34.50 31.60 3huj s PRO 126 CO 0.21 -0.20 0.54 -1.21 0.04 0.00 0.00 177.00 176.38 3huj s GLU 127 N -2.16 4.10 -0.05 4.56 2.02 -0.22 -4.88 118.70 122.08 3huj s GLU 127 Ca 0.55 0.62 0.03 0.00 0.02 0.00 0.00 54.97 56.19 3huj s GLU 127 Cb -0.30 -3.15 0.00 0.00 0.10 0.00 0.00 34.13 30.78 3huj s GLU 127 CO 0.38 0.60 -0.14 0.08 0.02 0.00 0.00 175.26 176.20 3huj s VAL 128 N -1.20 1.23 0.01 2.63 1.01 -1.26 -0.70 120.40 122.12 3huj s VAL 128 Ca 0.31 -0.58 0.02 0.00 0.00 0.00 0.00 61.98 61.72 3huj s VAL 128 Cb -0.18 -1.08 -0.01 0.00 0.00 0.00 0.00 36.38 35.11 3huj s VAL 128 CO 0.18 0.37 -0.07 0.00 0.00 0.00 0.00 175.10 175.58 3huj s ALA 129 N 0.27 0.57 -0.15 5.51 0.00 -0.74 -4.55 121.76 122.67 3huj s ALA 129 Ca -0.07 -0.44 -0.04 0.00 0.00 0.00 0.00 51.96 51.40 3huj s ALA 129 Cb -0.12 -0.08 -0.03 0.00 0.00 0.00 0.00 23.12 22.88 3huj s ALA 129 CO 0.03 0.09 -0.02 0.08 0.00 0.00 0.00 175.76 175.93 3huj s VAL 130 N -0.54 4.06 -0.17 0.00 1.01 -1.26 -1.22 120.40 122.27 3huj s VAL 130 Ca -0.01 -0.30 -0.05 0.00 0.00 0.00 0.00 61.98 61.61 3huj s VAL 130 Cb -0.05 -2.77 -0.03 0.00 0.00 0.00 0.00 36.38 33.53 3huj s VAL 130 CO 0.00 0.50 0.00 -0.36 0.00 0.00 0.00 175.10 175.25 3huj s PHE 131 N 0.21 3.10 0.14 5.22 0.40 0.20 -4.98 117.98 122.27 3huj s PHE 131 Ca -0.01 -0.20 -0.17 0.00 -0.60 0.00 0.00 56.93 55.95 3huj s PHE 131 Cb -0.14 -2.02 -0.07 0.00 0.51 0.00 0.00 43.02 41.30 3huj s PHE 131 CO 0.02 -0.00 0.60 -1.21 0.70 0.00 0.00 175.22 175.33 3huj s GLU 132 N 0.47 4.13 0.45 0.44 2.02 -1.26 -1.98 118.70 122.97 3huj s GLU 132 Ca -0.01 0.68 -0.22 0.00 0.02 0.00 0.00 54.97 55.44 3huj s GLU 132 Cb -0.14 -3.02 -0.12 0.00 0.10 0.00 0.00 34.13 30.96 3huj s GLU 132 CO 0.02 0.51 0.55 -2.30 0.02 0.00 0.00 175.26 174.06 3huj n PRO 133 N 1.07 0.59 -2.43 0.39 -0.02 -1.23 -4.93 135.00 128.44 3huj n PRO 133 Ca -0.06 0.22 -0.42 0.00 -2.02 0.00 0.00 63.50 61.22 3huj n PRO 133 Cb 0.51 -1.55 -0.03 0.00 -0.02 0.00 0.00 33.50 32.41 3huj n PRO 133 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 3huj s SER 134 N -0.97 7.10 0.26 2.55 0.15 -1.26 -4.94 113.70 116.58 3huj s SER 134 Ca 0.64 2.05 -0.03 0.00 0.70 0.00 0.00 55.95 59.30 3huj s SER 134 Cb -0.57 -2.58 0.39 0.00 -1.71 0.00 0.00 66.02 61.54 3huj s SER 134 CO 0.58 -0.43 1.86 -0.08 1.20 0.00 0.00 173.24 176.36 3huj h GLU 135 N 6.44 1.01 -0.69 5.44 4.57 -2.00 -1.16 114.58 128.20 3huj h GLU 135 Ca -0.42 -0.06 0.12 0.00 -1.18 0.00 0.00 59.36 57.82 3huj h GLU 135 Cb 1.21 -0.23 -0.04 0.00 -0.16 0.00 0.00 28.75 29.53 3huj h GLU 135 CO 0.79 0.67 0.46 0.00 -1.18 0.00 0.00 179.01 179.75 3huj h ALA 136 N 1.44 2.07 -0.40 2.92 0.00 -1.99 -1.92 119.26 121.39 3huj h ALA 136 Ca 0.41 -0.01 -0.06 0.00 0.00 0.00 0.00 54.91 55.26 3huj h ALA 136 Cb 0.22 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 3huj h ALA 136 CO -0.19 -0.24 0.02 1.49 0.00 0.00 0.00 179.25 180.33 3huj h GLU 137 N 0.42 0.69 -0.56 0.00 4.81 -1.53 -2.73 114.58 115.67 3huj h GLU 137 Ca 0.33 -0.21 -0.09 0.00 -0.13 0.00 0.00 59.36 59.26 3huj h GLU 137 Cb 0.70 -0.07 -0.02 0.00 0.63 0.00 0.00 28.75 30.00 3huj h GLU 137 CO -0.10 0.77 -0.01 0.82 -0.73 0.00 0.00 179.01 179.76 3huj h ILE 138 N 0.52 1.27 -0.00 2.32 2.04 -1.26 0.13 117.51 122.53 3huj h ILE 138 Ca 0.11 -1.14 0.00 0.00 1.00 0.00 0.00 64.86 64.83 3huj h ILE 138 Cb 0.44 0.88 0.00 0.00 -0.74 0.00 0.00 36.82 37.40 3huj h ILE 138 CO 0.02 0.41 -0.08 -1.54 0.00 0.00 0.00 178.15 176.96 3huj n SER 139 N -4.23 0.24 -0.09 1.72 3.41 -0.99 -2.34 113.62 111.33 3huj n SER 139 Ca 0.02 -0.29 -0.20 0.00 -0.26 0.00 0.00 58.87 58.15 3huj n SER 139 Cb 0.34 -0.18 -0.07 0.00 -0.26 0.00 0.00 64.21 64.05 3huj n SER 139 CO 0.00 0.00 0.00 1.57 -0.16 0.00 0.00 175.04 176.45 3huj n HIS 140 N -1.17 0.00 -0.01 7.33 -0.00 -1.02 -4.77 115.22 115.59 3huj n HIS 140 Ca 0.13 0.00 0.10 0.00 -0.00 0.00 0.00 57.72 57.95 3huj n HIS 140 Cb 0.27 -0.66 -0.16 0.00 -0.00 0.00 0.00 29.99 29.45 3huj n HIS 140 CO 0.00 0.00 0.00 0.25 -0.00 0.00 0.00 176.34 176.59 3huj n THR 141 N -3.81 0.12 -1.37 3.57 -2.24 0.44 -4.97 114.28 106.02 3huj n THR 141 Ca -0.36 -0.52 -0.13 0.00 -2.27 0.00 0.00 64.05 60.77 3huj n THR 141 Cb 0.76 -0.05 -0.05 0.00 -2.10 0.00 0.00 70.33 68.88 3huj n THR 141 CO 0.00 0.00 0.00 1.67 -0.57 0.00 0.00 175.07 176.17 3huj n GLN 142 N -2.31 -0.95 -4.30 -0.78 -0.06 -0.99 -5.01 117.38 102.97 3huj n GLN 142 Ca -0.05 0.93 -0.20 0.00 -2.00 0.00 0.00 57.00 55.68 3huj n GLN 142 Cb 0.60 -4.99 -0.11 0.00 -4.06 0.00 0.00 30.24 21.68 3huj n GLN 142 CO 0.00 0.00 0.00 0.15 -0.20 0.00 0.00 177.06 177.01 3huj s LYS 143 N -3.03 1.20 -0.08 3.69 1.02 -1.26 -1.84 119.74 119.43 3huj s LYS 143 Ca 0.00 -1.36 0.03 0.00 0.02 0.00 0.00 55.97 54.66 3huj s LYS 143 Cb 0.00 -1.19 0.01 0.00 -0.52 0.00 0.00 37.83 36.13 3huj s LYS 143 CO 0.00 0.24 -0.16 0.00 -0.92 0.00 0.00 175.35 174.51 3huj s ALA 144 N -2.11 1.58 -0.21 5.17 0.00 0.02 -3.65 121.76 122.55 3huj s ALA 144 Ca 0.14 -0.61 -0.06 0.00 0.00 0.00 0.00 51.96 51.43 3huj s ALA 144 Cb -0.05 -0.67 -0.02 0.00 0.00 0.00 0.00 23.12 22.37 3huj s ALA 144 CO 0.05 0.15 0.02 0.99 0.00 0.00 0.00 175.76 176.97 3huj s THR 145 N 0.60 4.04 -0.19 0.00 2.01 -1.26 -1.58 115.64 119.26 3huj s THR 145 Ca -0.15 -0.28 -0.13 0.00 0.31 0.00 0.00 61.69 61.44 3huj s THR 145 Cb -0.16 -2.84 -0.05 0.00 0.01 0.00 0.00 72.50 69.46 3huj s THR 145 CO 0.05 0.41 0.27 -0.76 -0.69 0.00 0.00 174.62 173.90 3huj s LEU 146 N 1.17 4.20 -0.14 4.42 1.43 0.53 -3.52 118.68 126.76 3huj s LEU 146 Ca 0.03 0.41 -0.01 0.00 -1.03 0.00 0.00 54.13 53.53 3huj s LEU 146 Cb -0.14 -2.32 -0.02 0.00 0.03 0.00 0.00 46.19 43.74 3huj s LEU 146 CO 0.02 0.07 -0.11 -0.69 0.23 0.00 0.00 176.35 175.86 3huj s VAL 147 N 0.74 3.23 -0.06 -1.59 1.01 -0.84 -1.04 120.40 121.84 3huj s VAL 147 Ca 0.14 -0.59 0.02 0.00 0.00 0.00 0.00 61.98 61.55 3huj s VAL 147 Cb -0.13 -2.37 -0.03 0.00 0.00 0.00 0.00 36.38 33.85 3huj s VAL 147 CO 0.04 0.51 -0.12 0.00 0.00 0.00 0.00 175.10 175.53 3huj s LEU 149 N -0.63 1.49 -0.26 0.00 1.02 -0.36 -1.39 118.68 118.55 3huj s LEU 149 Ca 0.09 -0.37 -0.07 0.00 0.02 0.00 0.00 54.13 53.80 3huj s LEU 149 Cb -0.11 -0.97 -0.01 0.00 0.02 0.00 0.00 46.19 45.11 3huj s LEU 149 CO 0.01 -0.05 0.06 0.00 0.02 0.00 0.00 176.35 176.39 3huj s ALA 150 N 1.34 3.08 0.16 4.21 0.00 0.79 -1.80 121.76 129.55 3huj s ALA 150 Ca -0.00 -1.24 0.08 0.00 0.00 0.00 0.00 51.96 50.80 3huj s ALA 150 Cb -0.14 -2.05 -0.04 0.00 0.00 0.00 0.00 23.12 20.89 3huj s ALA 150 CO -0.06 -0.63 -0.18 0.95 0.00 0.00 0.00 175.76 175.85 3huj s THR 151 N 1.56 1.80 -1.20 0.00 -4.23 0.12 -0.63 115.64 113.06 3huj s THR 151 Ca 0.05 -1.90 0.00 0.00 -1.18 0.00 0.00 61.69 58.66 3huj s THR 151 Cb -0.16 -1.83 0.00 0.00 1.34 0.00 0.00 72.50 71.85 3huj s THR 151 CO 0.02 -0.31 0.00 0.61 -0.54 0.00 0.00 174.62 174.40 3huj n GLY 152 N 0.31 0.13 3.86 3.99 0.00 -0.85 -1.05 105.19 111.58 3huj n GLY 152 Ca -0.13 -0.34 -0.32 0.00 0.00 0.00 0.00 46.02 45.23 3huj n GLY 152 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3huj s PHE 153 N -2.64 3.42 -0.18 1.61 -0.71 -1.02 -4.55 117.98 113.92 3huj s PHE 153 Ca 0.00 0.24 -0.12 0.00 -1.04 0.00 0.00 56.93 56.01 3huj s PHE 153 Cb 0.00 -1.75 0.06 0.00 -1.21 0.00 0.00 43.02 40.12 3huj s PHE 153 CO 0.00 0.59 0.45 -0.47 -1.34 0.00 0.00 175.22 174.45 3huj s TYR 154 N -1.37 -0.61 0.87 3.49 5.04 -0.77 0.53 117.35 124.53 3huj s TYR 154 Ca 0.29 1.34 -0.13 0.00 -2.44 0.00 0.00 57.07 56.13 3huj s TYR 154 Cb -0.13 0.26 0.13 0.00 0.35 0.00 0.00 41.96 42.58 3huj s TYR 154 CO 0.21 -0.32 1.23 -1.25 -1.34 0.00 0.00 175.55 174.08 3huj s PRO 155 N 0.99 1.43 -1.31 4.97 0.04 -1.26 -1.20 135.00 138.65 3huj s PRO 155 Ca -0.06 -0.12 -0.11 0.00 0.04 0.00 0.00 61.00 60.75 3huj s PRO 155 Cb -0.06 -1.92 -0.06 0.00 0.04 0.00 0.00 34.50 32.50 3huj s PRO 155 CO -0.08 -1.92 2.50 -0.40 0.04 0.00 0.00 177.00 177.13 3huj n ASP 156 N -3.49 6.26 -4.01 6.66 3.85 -1.26 -4.73 116.55 119.83 3huj n ASP 156 Ca 0.11 -2.55 -0.33 0.00 -0.71 0.00 0.00 54.79 51.31 3huj n ASP 156 Cb 0.60 -1.40 -0.11 0.00 -1.35 0.00 0.00 41.12 38.86 3huj n ASP 156 CO 0.00 0.00 0.00 -1.00 -1.01 0.00 0.00 177.20 175.19 3huj s HIS 157 N 2.97 3.38 -0.05 2.11 3.76 -1.26 -5.05 115.29 121.16 3huj s HIS 157 Ca 0.56 -3.01 -0.04 0.00 -0.15 0.00 0.00 55.06 52.42 3huj s HIS 157 Cb 0.15 -2.99 0.01 0.00 1.11 0.00 0.00 32.58 30.86 3huj s HIS 157 CO -0.04 -0.75 0.13 0.08 -0.85 0.00 0.00 174.74 173.30 3huj s VAL 158 N -0.47 0.00 -0.11 -0.90 1.01 -1.26 -1.45 120.40 117.22 3huj s VAL 158 Ca 0.19 -0.01 -0.00 0.00 0.00 0.00 0.00 61.98 62.16 3huj s VAL 158 Cb -0.19 -0.19 0.02 0.00 0.00 0.00 0.00 36.38 36.03 3huj s VAL 158 CO -0.05 -0.00 -0.08 -1.61 0.00 0.00 0.00 175.10 173.36 3huj s GLU 159 N 0.05 1.53 -0.07 2.72 2.02 0.20 -4.97 118.70 120.18 3huj s GLU 159 Ca -0.00 -0.26 0.00 0.00 0.02 0.00 0.00 54.97 54.74 3huj s GLU 159 Cb -0.01 -1.57 -0.03 0.00 0.10 0.00 0.00 34.13 32.62 3huj s GLU 159 CO 0.00 -0.25 -0.06 -1.17 0.02 0.00 0.00 175.26 173.80 3huj s LEU 160 N 1.66 3.23 0.03 1.80 0.20 -1.26 0.95 118.68 125.29 3huj s LEU 160 Ca 0.04 -0.00 -0.12 0.00 0.69 0.00 0.00 54.13 54.74 3huj s LEU 160 Cb -0.13 -1.71 0.01 0.00 -0.43 0.00 0.00 46.19 43.94 3huj s LEU 160 CO -0.08 0.36 0.26 -0.94 -0.29 0.00 0.00 176.35 175.66 3huj s SER 161 N -0.80 -0.07 -0.13 3.68 1.04 0.03 -5.00 113.70 112.44 3huj s SER 161 Ca 0.12 -0.20 -0.05 0.00 0.48 0.00 0.00 55.95 56.31 3huj s SER 161 Cb -0.11 0.31 -0.04 0.00 0.10 0.00 0.00 66.02 66.29 3huj s SER 161 CO 0.02 -0.55 0.03 0.26 0.98 0.00 0.00 173.24 173.98 3huj s TRP 162 N -2.23 3.22 -0.23 5.02 0.52 -1.26 -0.33 118.94 123.64 3huj s TRP 162 Ca -0.07 0.11 0.02 0.00 0.02 0.00 0.00 56.10 56.17 3huj s TRP 162 Cb -0.02 -1.94 0.05 0.00 -1.15 0.00 0.00 33.47 30.41 3huj s TRP 162 CO -0.02 0.31 -0.12 -1.58 0.02 0.00 0.00 176.95 175.56 3huj s TRP 163 N -0.25 2.86 -0.34 -1.98 0.52 0.50 -1.17 118.94 119.08 3huj s TRP 163 Ca 0.07 -1.95 -0.14 0.00 0.02 0.00 0.00 56.10 54.09 3huj s TRP 163 Cb -0.12 -1.81 -0.02 0.00 -1.15 0.00 0.00 33.47 30.37 3huj s TRP 163 CO 0.02 -0.82 0.32 0.08 0.02 0.00 0.00 176.95 176.57 3huj s VAL 164 N 1.24 5.20 -1.54 4.03 1.01 0.54 -0.97 120.40 129.93 3huj s VAL 164 Ca -0.04 -0.00 -0.05 0.00 0.00 0.00 0.00 61.98 61.89 3huj s VAL 164 Cb -0.18 -3.78 0.01 0.00 0.00 0.00 0.00 36.38 32.44 3huj s VAL 164 CO -0.07 -0.05 0.50 0.59 0.00 0.00 0.00 175.10 176.07 3huj n ASN 165 N 5.30 -5.75 0.00 3.32 3.02 0.11 -2.16 115.26 119.10 3huj n ASN 165 Ca -0.10 -0.25 0.00 0.00 -0.03 0.00 0.00 54.58 54.20 3huj n ASN 165 Cb 0.50 -4.68 0.00 0.00 -0.61 0.00 0.00 39.78 34.99 3huj n ASN 165 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3huj n GLY 166 N -1.40 0.76 3.21 7.41 0.00 -1.26 -5.03 105.19 108.88 3huj n GLY 166 Ca -0.12 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.60 3huj n GLY 166 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3huj s LYS 167 N -0.31 2.43 0.12 1.61 1.02 -0.92 -5.09 119.74 118.60 3huj s LYS 167 Ca 0.00 -0.80 -0.31 0.00 0.02 0.00 0.00 55.97 54.89 3huj s LYS 167 Cb 0.00 -2.00 -0.08 0.00 -0.52 0.00 0.00 37.83 35.24 3huj s LYS 167 CO 0.00 0.28 1.33 -2.00 -0.92 0.00 0.00 175.35 174.04 3huj s GLU 168 N 0.06 4.36 0.14 1.68 2.12 -1.26 -0.33 118.70 125.47 3huj s GLU 168 Ca -0.08 2.00 0.08 0.00 0.36 0.00 0.00 54.97 57.33 3huj s GLU 168 Cb -0.14 -3.26 -0.04 0.00 0.26 0.00 0.00 34.13 30.94 3huj s GLU 168 CO 0.05 -0.36 -0.10 0.14 -0.54 0.00 0.00 175.26 174.45 3huj s VAL 169 N 0.91 3.25 -0.00 3.70 -7.23 -0.32 -4.89 120.40 115.81 3huj s VAL 169 Ca 0.62 -1.47 0.00 0.00 -1.81 0.00 0.00 61.98 59.32 3huj s VAL 169 Cb -0.35 -2.56 -0.00 0.00 0.56 0.00 0.00 36.38 34.02 3huj s VAL 169 CO 0.31 0.00 0.00 1.41 -0.31 0.00 0.00 175.10 176.52 3huj n HIS 170 N 0.38 0.00 -1.89 2.82 -0.00 -1.26 -4.38 115.22 110.89 3huj n HIS 170 Ca -0.12 0.00 -0.39 0.00 -0.00 0.00 0.00 57.72 57.21 3huj n HIS 170 Cb 0.54 -0.01 0.02 0.00 -0.00 0.00 0.00 29.99 30.54 3huj n HIS 170 CO 0.00 0.00 0.00 -1.12 -0.00 0.00 0.00 176.34 175.22 3huj s SER 171 N -2.67 5.77 -1.17 0.41 0.01 -1.26 -2.70 113.70 112.08 3huj s SER 171 Ca -0.00 2.74 0.00 0.00 1.31 0.00 0.00 55.95 60.00 3huj s SER 171 Cb 0.00 -2.64 0.00 0.00 0.21 0.00 0.00 66.02 63.59 3huj s SER 171 CO 0.01 -1.23 0.00 0.61 0.41 0.00 0.00 173.24 173.04 3huj n GLY 172 N 0.63 0.44 3.51 3.44 0.00 -1.26 -4.73 105.19 107.22 3huj n GLY 172 Ca 0.07 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.78 3huj n GLY 172 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3huj s VAL 173 N -2.27 3.11 -0.21 1.61 1.01 -1.10 0.07 120.40 122.62 3huj s VAL 173 Ca 0.00 -1.04 -0.27 0.00 0.00 0.00 0.00 61.98 60.67 3huj s VAL 173 Cb 0.00 -2.33 0.08 0.00 0.00 0.00 0.00 36.38 34.12 3huj s VAL 173 CO 0.00 0.35 0.74 0.00 0.00 0.00 0.00 175.10 176.19 3huj s THR 175 N -0.10 1.83 0.14 0.00 2.01 -1.26 -1.13 115.64 117.14 3huj s THR 175 Ca -0.03 -1.16 -0.35 0.00 0.31 0.00 0.00 61.69 60.47 3huj s THR 175 Cb -0.04 -1.56 -0.15 0.00 0.01 0.00 0.00 72.50 70.76 3huj s THR 175 CO 0.03 0.36 1.37 0.47 -0.69 0.00 0.00 174.62 176.16 3huj n ASP 176 N 2.09 2.08 -0.14 3.53 8.00 -1.04 -4.89 116.55 126.17 3huj n ASP 176 Ca -0.16 1.12 -0.08 0.00 0.71 0.00 0.00 54.79 56.38 3huj n ASP 176 Cb 0.53 -1.28 0.01 0.00 -0.02 0.00 0.00 41.12 40.35 3huj n ASP 176 CO 0.00 0.00 0.00 1.55 -0.39 0.00 0.00 177.20 178.36 3huj h PRO 177 N 4.61 0.58 -5.22 -0.24 0.13 -1.99 -3.43 132.00 126.45 3huj h PRO 177 Ca -0.46 -0.04 -0.65 0.00 -0.87 0.00 0.00 66.00 63.99 3huj h PRO 177 Cb 1.31 -0.13 -0.24 0.00 0.13 0.00 0.00 31.00 32.07 3huj h PRO 177 CO 0.79 0.39 -0.69 -0.65 -0.23 0.00 0.00 178.00 177.60 3huj s GLN 178 N -6.16 3.56 0.27 0.86 -1.52 -1.26 -5.10 119.66 110.32 3huj s GLN 178 Ca -0.13 -0.57 -0.29 0.00 -1.95 0.00 0.00 55.36 52.42 3huj s GLN 178 Cb 0.11 -2.91 -0.09 0.00 -0.22 0.00 0.00 33.01 29.90 3huj s GLN 178 CO 0.73 0.12 1.13 -2.14 -0.25 0.00 0.00 175.29 174.88 3huj s PRO 179 N 0.67 4.59 0.39 2.91 0.02 -1.26 -4.97 135.00 137.35 3huj s PRO 179 Ca -0.03 1.86 0.00 0.00 0.02 0.00 0.00 61.00 62.85 3huj s PRO 179 Cb -0.15 -3.19 -0.02 0.00 0.02 0.00 0.00 34.50 31.17 3huj s PRO 179 CO 0.02 0.12 0.61 -0.48 -0.33 0.00 0.00 177.00 176.94 3huj s LEU 180 N -1.27 3.84 0.06 -5.54 0.05 -0.52 -4.84 118.68 110.45 3huj s LEU 180 Ca 0.46 0.39 -0.27 0.00 0.05 0.00 0.00 54.13 54.76 3huj s LEU 180 Cb -0.33 -3.26 -0.05 0.00 -2.05 0.00 0.00 46.19 40.50 3huj s LEU 180 CO 0.41 -0.48 0.83 -0.54 -0.55 0.00 0.00 176.35 176.02 3huj s LYS 181 N -4.43 4.55 0.25 1.48 1.02 -1.26 -0.86 119.74 120.49 3huj s LYS 181 Ca 0.44 1.18 0.06 0.00 0.02 0.00 0.00 55.97 57.67 3huj s LYS 181 Cb -0.10 -3.38 0.29 0.00 -0.52 0.00 0.00 37.83 34.13 3huj s LYS 181 CO 0.37 0.24 1.59 0.93 -0.92 0.00 0.00 175.35 177.55 3huj h GLU 182 N 5.75 0.19 -2.67 1.68 5.08 -1.36 -3.38 114.58 119.88 3huj h GLU 182 Ca -0.43 -0.13 -0.60 0.00 -1.00 0.00 0.00 59.36 57.20 3huj h GLU 182 Cb 1.21 0.02 -0.39 0.00 0.50 0.00 0.00 28.75 30.08 3huj h GLU 182 CO 0.72 0.72 -0.83 -0.65 -1.00 0.00 0.00 179.01 177.97 3huj s GLN 183 N -3.77 1.05 0.00 2.33 -0.21 -1.26 -5.01 119.66 112.78 3huj s GLN 183 Ca -0.04 -1.96 0.03 0.00 0.02 0.00 0.00 55.36 53.42 3huj s GLN 183 Cb 0.12 -1.82 0.20 0.00 1.00 0.00 0.00 33.01 32.51 3huj s GLN 183 CO 0.79 -1.26 0.61 -2.30 -2.12 0.00 0.00 175.29 171.00 3huj n PRO 184 N 3.32 0.13 -0.09 2.91 -0.02 -1.26 -2.24 135.00 137.75 3huj n PRO 184 Ca 0.18 0.00 -0.09 0.00 -2.02 0.00 0.00 63.50 61.56 3huj n PRO 184 Cb 0.40 -1.39 -0.13 0.00 -0.02 0.00 0.00 33.50 32.35 3huj n PRO 184 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3huj n ALA 185 N -0.89 1.57 -1.77 3.55 0.00 -1.26 -4.97 120.51 116.73 3huj n ALA 185 Ca 0.03 -1.12 -0.38 0.00 0.00 0.00 0.00 53.44 51.96 3huj n ALA 185 Cb 0.01 -0.11 -0.05 0.00 0.00 0.00 0.00 19.45 19.31 3huj n ALA 185 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.50 176.33 3huj s LEU 186 N -5.40 4.36 0.06 0.00 2.96 -0.95 -4.99 118.68 114.71 3huj s LEU 186 Ca -0.11 2.08 -0.20 0.00 -0.22 0.00 0.00 54.13 55.67 3huj s LEU 186 Cb 0.05 -3.92 -0.12 0.00 0.50 0.00 0.00 46.19 42.71 3huj s LEU 186 CO 0.69 -0.25 1.45 0.78 -1.32 0.00 0.00 176.35 177.70 3huj h ASN 187 N 3.20 0.32 -2.05 3.68 2.35 -1.93 -3.03 115.58 118.12 3huj h ASN 187 Ca -0.47 -0.36 -0.76 0.00 -0.55 0.00 0.00 56.30 54.15 3huj h ASN 187 Cb 1.21 -0.09 -0.28 0.00 0.05 0.00 0.00 38.32 39.21 3huj h ASN 187 CO 0.65 0.61 0.89 0.47 -1.65 0.00 0.00 177.43 178.39 3huj n ASP 188 N -4.67 7.20 -4.75 5.81 8.00 -1.26 -5.03 116.55 121.85 3huj n ASP 188 Ca -0.05 -3.78 -0.40 0.00 0.71 0.00 0.00 54.79 51.27 3huj n ASP 188 Cb 0.26 -1.04 0.03 0.00 -0.02 0.00 0.00 41.12 40.35 3huj n ASP 188 CO 0.00 0.00 0.00 -0.24 -0.39 0.00 0.00 177.20 176.57 3huj n SER 189 N -0.39 3.02 -4.79 -2.24 2.88 -1.15 -5.00 113.62 105.95 3huj n SER 189 Ca 0.50 1.07 -0.30 0.00 -1.33 0.00 0.00 58.87 58.80 3huj n SER 189 Cb 0.27 -1.58 0.08 0.00 -0.75 0.00 0.00 64.21 62.23 3huj n SER 189 CO 0.00 0.00 0.00 -0.13 -1.23 0.00 0.00 175.04 173.68 3huj s ARG 190 N -2.58 2.28 0.26 -1.46 0.52 -1.26 -4.86 118.95 111.84 3huj s ARG 190 Ca 0.65 0.89 0.11 0.00 -0.52 0.00 0.00 55.73 56.86 3huj s ARG 190 Cb -0.44 -1.92 -0.05 0.00 0.52 0.00 0.00 34.95 33.06 3huj s ARG 190 CO 0.55 -1.55 -0.19 0.71 0.02 0.00 0.00 175.30 174.84 3huj s TYR 191 N -3.03 2.15 0.05 -0.53 2.02 0.19 -0.93 117.35 117.27 3huj s TYR 191 Ca 0.60 -0.39 0.04 0.00 -0.37 0.00 0.00 57.07 56.95 3huj s TYR 191 Cb -0.15 -0.94 -0.02 0.00 -0.40 0.00 0.00 41.96 40.44 3huj s TYR 191 CO 0.55 0.63 -0.12 0.00 -1.57 0.00 0.00 175.55 175.05 3huj s ALA 192 N -2.62 0.97 -0.03 3.71 0.00 -0.04 -2.00 121.76 121.75 3huj s ALA 192 Ca 0.28 -0.83 -0.04 0.00 0.00 0.00 0.00 51.96 51.37 3huj s ALA 192 Cb -0.04 -0.09 0.01 0.00 0.00 0.00 0.00 23.12 23.00 3huj s ALA 192 CO 0.13 0.13 0.10 -1.17 0.00 0.00 0.00 175.76 174.95 3huj s LEU 193 N -1.40 1.65 0.13 0.00 2.96 0.20 -1.44 118.68 120.77 3huj s LEU 193 Ca -0.03 0.10 0.10 0.00 -0.22 0.00 0.00 54.13 54.08 3huj s LEU 193 Cb -0.09 0.38 -0.04 0.00 0.50 0.00 0.00 46.19 46.94 3huj s LEU 193 CO 0.01 -0.10 -0.23 -0.94 -1.32 0.00 0.00 176.35 173.77 3huj s SER 194 N -0.24 2.91 0.04 3.68 1.04 -1.26 -0.15 113.70 119.72 3huj s SER 194 Ca -0.03 -0.75 0.02 0.00 0.48 0.00 0.00 55.95 55.67 3huj s SER 194 Cb -0.02 -0.18 -0.02 0.00 0.10 0.00 0.00 66.02 65.89 3huj s SER 194 CO 0.00 0.09 -0.06 -0.55 0.98 0.00 0.00 173.24 173.70 3huj s SER 195 N -2.13 0.71 -0.10 7.02 0.15 -0.48 -2.51 113.70 116.35 3huj s SER 195 Ca 0.12 -0.58 0.03 0.00 0.70 0.00 0.00 55.95 56.22 3huj s SER 195 Cb -0.09 0.06 -0.00 0.00 -1.71 0.00 0.00 66.02 64.27 3huj s SER 195 CO 0.06 -0.25 -0.21 -0.13 1.20 0.00 0.00 173.24 173.90 3huj s ARG 196 N -1.74 3.08 -0.17 5.44 3.00 -0.28 -0.83 118.95 127.45 3huj s ARG 196 Ca -0.10 -0.83 0.00 0.00 0.00 0.00 0.00 55.73 54.80 3huj s ARG 196 Cb -0.09 -2.37 0.01 0.00 0.00 0.00 0.00 34.95 32.50 3huj s ARG 196 CO -0.01 0.21 -0.16 -1.17 0.00 0.00 0.00 175.30 174.18 3huj s LEU 197 N 0.28 2.39 -0.24 2.53 2.96 -0.21 -1.16 118.68 125.23 3huj s LEU 197 Ca -0.15 -0.53 -0.02 0.00 -0.22 0.00 0.00 54.13 53.21 3huj s LEU 197 Cb -0.17 -1.55 0.02 0.00 0.50 0.00 0.00 46.19 44.99 3huj s LEU 197 CO 0.08 0.04 -0.07 -0.60 -1.32 0.00 0.00 176.35 174.48 3huj s ARG 198 N 1.09 2.91 0.26 1.98 3.52 0.11 -0.35 118.95 128.47 3huj s ARG 198 Ca -0.00 -0.92 0.11 0.00 -0.13 0.00 0.00 55.73 54.79 3huj s ARG 198 Cb -0.14 -2.96 -0.05 0.00 -1.56 0.00 0.00 34.95 30.23 3huj s ARG 198 CO -0.05 -0.36 -0.20 0.14 -0.81 0.00 0.00 175.30 174.02 3huj s VAL 199 N 1.34 2.37 0.68 7.11 -7.23 -0.61 -4.58 120.40 119.48 3huj s VAL 199 Ca 0.01 -2.33 -0.17 0.00 -1.81 0.00 0.00 61.98 57.69 3huj s VAL 199 Cb -0.16 -2.24 0.01 0.00 0.56 0.00 0.00 36.38 34.55 3huj s VAL 199 CO -0.05 -0.38 1.22 -1.54 -0.31 0.00 0.00 175.10 174.04 3huj n SER 200 N -0.45 1.63 -0.25 4.85 3.41 -1.26 -0.80 113.62 120.75 3huj n SER 200 Ca -0.07 0.77 0.18 0.00 -0.26 0.00 0.00 58.87 59.49 3huj n SER 200 Cb 0.59 -1.52 0.49 0.00 -0.26 0.00 0.00 64.21 63.51 3huj n SER 200 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3huj h ALA 201 N 0.18 2.15 -0.01 7.33 0.00 -1.64 -1.54 119.26 125.72 3huj h ALA 201 Ca -0.50 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.44 3huj h ALA 201 Cb 1.33 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 19.09 3huj h ALA 201 CO 0.51 -0.44 0.00 1.15 0.00 0.00 0.00 179.25 180.48 3huj h THR 202 N 0.45 1.17 0.00 0.00 2.02 -1.90 -2.71 112.91 111.93 3huj h THR 202 Ca 0.47 -0.49 -0.05 0.00 0.77 0.00 0.00 66.41 67.11 3huj h THR 202 Cb 1.12 1.48 -0.01 0.00 -1.74 0.00 0.00 68.15 69.00 3huj h THR 202 CO -0.19 0.13 -0.25 0.15 0.37 0.00 0.00 175.52 175.72 3huj h PHE 203 N -0.19 0.00 -0.04 3.16 3.04 -1.65 -2.78 116.94 118.47 3huj h PHE 203 Ca 0.00 0.00 -0.25 0.00 3.98 0.00 0.00 57.97 61.71 3huj h PHE 203 Cb 0.21 0.00 0.02 0.00 2.56 0.00 0.00 35.95 38.73 3huj h PHE 203 CO -0.01 0.25 -0.94 2.35 -2.02 0.00 0.00 178.31 177.95 3huj h TRP 204 N 0.00 1.03 0.00 0.41 2.91 -1.38 -3.33 115.95 115.59 3huj h TRP 204 Ca -0.00 -0.53 0.00 0.00 1.13 0.00 0.00 58.89 59.49 3huj h TRP 204 Cb 0.52 -0.13 0.00 0.00 -0.51 0.00 0.00 29.16 29.04 3huj h TRP 204 CO 0.00 1.36 0.00 1.04 -1.03 0.00 0.00 178.44 179.81 3huj n GLN 205 N -3.91 0.05 -2.31 2.65 6.02 -1.03 -2.51 117.38 116.34 3huj n GLN 205 Ca -0.10 0.17 -0.43 0.00 -0.01 0.00 0.00 57.00 56.64 3huj n GLN 205 Cb 0.83 -1.57 -0.02 0.00 1.02 0.00 0.00 30.24 30.49 3huj n GLN 205 CO 0.00 0.00 0.00 1.21 -1.01 0.00 0.00 177.06 177.26 3huj s ASN 206 N -3.30 6.89 0.58 1.08 2.47 -1.19 -3.19 114.94 118.28 3huj s ASN 206 Ca 0.10 1.89 0.36 0.00 0.42 0.00 0.00 52.86 55.63 3huj s ASN 206 Cb 0.13 -2.54 1.76 0.00 -1.45 0.00 0.00 41.25 39.15 3huj s ASN 206 CO 0.41 -0.77 2.14 1.55 -3.72 0.00 0.00 177.10 176.72 3huj h PRO 207 N 8.33 0.00 0.00 0.43 0.13 -1.84 -3.02 132.00 136.02 3huj h PRO 207 Ca -0.32 0.00 -0.11 0.00 -0.87 0.00 0.00 66.00 64.70 3huj h PRO 207 Cb 1.14 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.25 3huj h PRO 207 CO 0.94 0.03 -0.52 0.00 -0.23 0.00 0.00 178.00 178.22 3huj h ARG 208 N 0.00 0.00 -6.71 0.86 -0.00 -1.91 -3.39 114.38 103.23 3huj h ARG 208 Ca -0.00 0.00 -0.52 0.00 -0.50 0.00 0.00 59.98 58.96 3huj h ARG 208 Cb 0.30 0.00 0.04 0.00 0.00 0.00 0.00 29.97 30.31 3huj h ARG 208 CO 0.00 0.52 0.65 -0.80 0.00 0.00 0.00 179.97 180.34 3huj s ASN 209 N -6.57 6.89 -0.13 7.04 0.01 -1.14 -4.94 114.94 116.10 3huj s ASN 209 Ca 0.00 2.45 0.03 0.00 -0.71 0.00 0.00 52.86 54.63 3huj s ASN 209 Cb 0.11 -2.62 0.01 0.00 0.41 0.00 0.00 41.25 39.16 3huj s ASN 209 CO 0.73 -0.52 -0.22 -2.28 -1.51 0.00 0.00 177.10 173.29 3huj s HIS 210 N -0.11 2.63 -0.15 2.20 5.65 -1.26 -1.75 115.29 122.49 3huj s HIS 210 Ca 0.55 -1.23 0.01 0.00 0.25 0.00 0.00 55.06 54.64 3huj s HIS 210 Cb -0.37 -1.78 0.00 0.00 -1.18 0.00 0.00 32.58 29.25 3huj s HIS 210 CO 0.40 -0.54 -0.18 -0.06 -0.65 0.00 0.00 174.74 173.72 3huj s PHE 211 N 0.64 2.74 -0.09 3.88 0.40 -0.80 0.04 117.98 124.79 3huj s PHE 211 Ca -0.11 -1.17 0.02 0.00 -0.60 0.00 0.00 56.93 55.07 3huj s PHE 211 Cb -0.16 -1.87 0.01 0.00 0.51 0.00 0.00 43.02 41.51 3huj s PHE 211 CO 0.02 -0.54 -0.16 0.50 0.70 0.00 0.00 175.22 175.74 3huj s ARG 212 N 0.84 2.27 -0.26 0.44 3.52 -0.14 -1.73 118.95 123.90 3huj s ARG 212 Ca -0.05 -0.60 -0.14 0.00 -0.13 0.00 0.00 55.73 54.81 3huj s ARG 212 Cb -0.15 -1.85 -0.04 0.00 -1.56 0.00 0.00 34.95 31.34 3huj s ARG 212 CO -0.01 0.02 0.33 0.00 -0.81 0.00 0.00 175.30 174.82 3huj s GLN 214 N 1.80 3.28 -0.27 0.00 0.74 0.55 -1.67 119.66 124.08 3huj s GLN 214 Ca 0.14 -0.70 0.03 0.00 0.05 0.00 0.00 55.36 54.88 3huj s GLN 214 Cb -0.15 -2.58 0.06 0.00 1.10 0.00 0.00 33.01 31.44 3huj s GLN 214 CO 0.09 0.25 -0.09 0.08 -0.55 0.00 0.00 175.29 175.07 3huj s VAL 215 N 0.25 2.14 -0.46 1.34 1.01 -0.58 -0.79 120.40 123.30 3huj s VAL 215 Ca -0.10 -1.69 -0.28 0.00 0.00 0.00 0.00 61.98 59.91 3huj s VAL 215 Cb -0.16 -2.29 0.03 0.00 0.00 0.00 0.00 36.38 33.96 3huj s VAL 215 CO 0.05 -0.10 1.06 -1.58 0.00 0.00 0.00 175.10 174.54 3huj s GLN 216 N 1.10 3.69 -0.14 2.72 2.00 0.27 -1.64 119.66 127.65 3huj s GLN 216 Ca -0.06 0.47 -0.10 0.00 -2.00 0.00 0.00 55.36 53.67 3huj s GLN 216 Cb -0.20 -3.90 -0.05 0.00 0.80 0.00 0.00 33.01 29.67 3huj s GLN 216 CO -0.06 -1.30 0.19 0.12 -0.50 0.00 0.00 175.29 173.74 3huj s PHE 217 N 4.17 3.54 -0.21 1.67 5.36 0.13 -0.63 117.98 132.01 3huj s PHE 217 Ca 0.44 0.53 -0.06 0.00 -0.96 0.00 0.00 56.93 56.88 3huj s PHE 217 Cb -0.08 -2.10 -0.03 0.00 -0.34 0.00 0.00 43.02 40.47 3huj s PHE 217 CO 0.29 0.53 0.02 0.71 -1.46 0.00 0.00 175.22 175.30 3huj s TYR 218 N -0.42 3.06 0.00 10.12 1.51 -0.53 -0.81 117.35 130.28 3huj s TYR 218 Ca 0.14 -0.45 0.00 0.00 -1.01 0.00 0.00 57.07 55.75 3huj s TYR 218 Cb -0.12 -2.12 0.00 0.00 -0.11 0.00 0.00 41.96 39.60 3huj s TYR 218 CO 0.03 -0.27 0.00 0.41 -1.11 0.00 0.00 175.55 174.61 3huj n GLY 219 N 4.41 3.85 3.96 0.71 0.00 -1.26 -4.70 105.19 112.17 3huj n GLY 219 Ca -0.17 -0.47 -0.22 0.00 0.00 0.00 0.00 46.02 45.16 3huj n GLY 219 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3huj s LEU 220 N 0.00 3.69 0.00 0.99 1.02 -0.89 -4.56 118.68 118.94 3huj s LEU 220 Ca 0.00 0.21 0.00 0.00 0.02 0.00 0.00 54.13 54.36 3huj s LEU 220 Cb 0.00 -3.09 -0.00 0.00 0.02 0.00 0.00 46.19 43.11 3huj s LEU 220 CO 0.00 -0.67 0.01 -1.54 0.02 0.00 0.00 176.35 174.17 3huj n SER 221 N -2.02 1.82 0.14 2.29 3.41 -1.26 -2.75 113.62 115.25 3huj n SER 221 Ca 0.01 -1.56 0.02 0.00 -0.26 0.00 0.00 58.87 57.09 3huj n SER 221 Cb 0.58 0.16 0.38 0.00 -0.26 0.00 0.00 64.21 65.07 3huj n SER 221 CO 0.00 0.00 0.00 -0.08 -0.16 0.00 0.00 175.04 174.80 3huj h GLU 222 N 0.00 0.16 0.00 4.33 4.57 -2.04 -3.06 114.58 118.54 3huj h GLU 222 Ca -0.10 -0.04 0.00 0.00 -1.18 0.00 0.00 59.36 58.04 3huj h GLU 222 Cb 0.32 -0.02 0.00 0.00 -0.16 0.00 0.00 28.75 28.89 3huj h GLU 222 CO 0.16 0.37 -0.15 -2.95 -1.18 0.00 0.00 179.01 175.26 3huj h ASN 223 N 0.15 0.00 -3.84 1.04 -0.00 -2.04 -3.45 115.58 107.44 3huj h ASN 223 Ca 0.03 -0.01 -0.52 0.00 -0.00 0.00 0.00 56.30 55.80 3huj h ASN 223 Cb 0.46 0.00 0.05 0.00 -0.00 0.00 0.00 38.32 38.82 3huj h ASN 223 CO 0.03 0.01 0.59 -1.81 -0.00 0.00 0.00 177.43 176.24 3huj s ASP 224 N -5.52 6.94 0.16 6.14 1.01 -1.16 -5.03 116.67 119.20 3huj s ASP 224 Ca 0.07 2.54 -0.18 0.00 0.71 0.00 0.00 52.55 55.70 3huj s ASP 224 Cb 0.08 -2.64 -0.07 0.00 1.01 0.00 0.00 42.92 41.30 3huj s ASP 224 CO 0.67 -0.41 0.63 -1.61 0.21 0.00 0.00 175.17 174.66 3huj s GLU 225 N -1.62 4.15 -0.03 8.23 2.02 -1.26 -4.88 118.70 125.31 3huj s GLU 225 Ca 0.48 0.71 0.00 0.00 0.02 0.00 0.00 54.97 56.18 3huj s GLU 225 Cb -0.37 -2.99 0.03 0.00 0.10 0.00 0.00 34.13 30.90 3huj s GLU 225 CO 0.48 0.49 0.01 -0.46 0.02 0.00 0.00 175.26 175.80 3huj s TRP 226 N -1.40 0.30 0.00 1.61 -0.11 -1.26 -5.04 118.94 113.05 3huj s TRP 226 Ca 0.38 0.02 0.00 0.00 1.22 0.00 0.00 56.10 57.71 3huj s TRP 226 Cb -0.17 -0.44 0.00 0.00 -1.50 0.00 0.00 33.47 31.36 3huj s TRP 226 CO 0.20 -0.15 0.44 0.25 -4.62 0.00 0.00 176.95 173.08 3huj n THR 227 N 4.33 0.14 -3.65 5.86 -2.24 -1.26 -5.07 114.28 112.38 3huj n THR 227 Ca -0.23 -0.41 -0.30 0.00 -2.27 0.00 0.00 64.05 60.84 3huj n THR 227 Cb 0.50 1.18 -0.04 0.00 -2.10 0.00 0.00 70.33 69.88 3huj n THR 227 CO 0.00 0.00 0.00 -1.10 -0.57 0.00 0.00 175.07 173.40 3huj s GLN 228 N -0.14 3.58 0.33 -0.78 -0.21 -1.26 -5.02 119.66 116.15 3huj s GLN 228 Ca 0.00 -0.17 0.01 0.00 0.02 0.00 0.00 55.36 55.22 3huj s GLN 228 Cb 0.00 -2.83 0.56 0.00 1.00 0.00 0.00 33.01 31.74 3huj s GLN 228 CO 0.00 0.43 1.96 -0.44 -2.12 0.00 0.00 175.29 175.12 3huj h ASP 229 N 2.47 0.76 -4.06 5.90 3.32 -2.06 -3.44 116.42 119.31 3huj h ASP 229 Ca -0.47 -0.05 -0.52 0.00 0.02 0.00 0.00 57.03 56.02 3huj h ASP 229 Cb 1.17 -0.19 0.09 0.00 0.22 0.00 0.00 39.33 40.62 3huj h ASP 229 CO 0.71 0.60 0.48 0.00 -1.72 0.00 0.00 179.24 179.30 3huj s ARG 230 N -5.62 3.36 0.26 3.56 1.70 -1.26 -4.94 118.95 116.01 3huj s ARG 230 Ca -0.10 1.78 -0.29 0.00 -0.47 0.00 0.00 55.73 56.65 3huj s ARG 230 Cb 0.17 -2.14 -0.15 0.00 -0.57 0.00 0.00 34.95 32.27 3huj s ARG 230 CO 0.78 -0.88 0.97 0.00 -1.08 0.00 0.00 175.30 175.08 3huj n ALA 231 N -1.09 -0.67 -1.67 7.88 0.00 -1.26 -4.85 120.51 118.85 3huj n ALA 231 Ca 0.11 0.41 -0.43 0.00 0.00 0.00 0.00 53.44 53.53 3huj n ALA 231 Cb 0.49 -1.97 -0.03 0.00 0.00 0.00 0.00 19.45 17.94 3huj n ALA 231 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 3huj n LYS 232 N 0.92 2.82 -1.37 0.00 4.81 -1.26 -4.86 118.16 119.21 3huj n LYS 232 Ca 0.12 1.03 -0.39 0.00 -0.87 0.00 0.00 58.31 58.20 3huj n LYS 232 Cb 0.30 -2.96 -0.02 0.00 0.02 0.00 0.00 35.03 32.37 3huj n LYS 232 CO 0.00 0.00 0.00 -0.35 1.17 0.00 0.00 177.40 178.22 3huj n PRO 233 N 6.87 2.69 -1.39 1.64 -0.04 -1.26 -4.93 135.00 138.58 3huj n PRO 233 Ca 0.20 -2.19 -0.30 0.00 -0.04 0.00 0.00 63.50 61.16 3huj n PRO 233 Cb 0.39 -2.98 0.09 0.00 -0.04 0.00 0.00 33.50 30.96 3huj n PRO 233 CO 0.00 0.00 0.00 0.14 -0.04 0.00 0.00 175.50 175.60 3huj s VAL 234 N 3.34 3.28 -0.25 0.52 -7.23 -1.26 -2.09 120.40 116.71 3huj s VAL 234 Ca 0.54 0.41 -0.39 0.00 -1.81 0.00 0.00 61.98 60.73 3huj s VAL 234 Cb 0.15 -3.02 -0.15 0.00 0.56 0.00 0.00 36.38 33.92 3huj s VAL 234 CO -0.03 -0.54 1.80 0.41 -0.31 0.00 0.00 175.10 176.42 3huj n THR 235 N -3.50 0.36 -3.57 5.32 -1.04 -1.11 -4.54 114.28 106.21 3huj n THR 235 Ca 0.08 -0.07 -0.11 0.00 -2.04 0.00 0.00 64.05 61.90 3huj n THR 235 Cb 0.54 -1.37 -0.04 0.00 -1.82 0.00 0.00 70.33 67.65 3huj n THR 235 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 3huj s GLN 236 N 3.82 1.16 -0.18 -2.82 -2.07 0.01 -4.91 119.66 114.67 3huj s GLN 236 Ca 0.98 -0.64 -0.09 0.00 -1.82 0.00 0.00 55.36 53.79 3huj s GLN 236 Cb -0.99 0.51 -0.05 0.00 -1.09 0.00 0.00 33.01 31.39 3huj s GLN 236 CO 0.63 -0.47 0.13 0.42 -1.32 0.00 0.00 175.29 174.68 3huj s ILE 237 N -3.79 5.43 -0.10 3.63 1.01 -1.26 0.20 121.20 126.32 3huj s ILE 237 Ca 0.03 0.20 0.03 0.00 0.00 0.00 0.00 60.65 60.91 3huj s ILE 237 Cb 0.01 -3.46 0.01 0.00 0.01 0.00 0.00 42.46 39.03 3huj s ILE 237 CO -0.12 0.48 -0.19 -0.69 0.00 0.00 0.00 174.94 174.42 3huj s VAL 238 N 0.07 1.69 0.22 2.92 1.01 -0.66 -4.98 120.40 120.66 3huj s VAL 238 Ca 0.10 -0.79 0.11 0.00 0.00 0.00 0.00 61.98 61.40 3huj s VAL 238 Cb -0.11 -1.49 -0.05 0.00 0.00 0.00 0.00 36.38 34.73 3huj s VAL 238 CO -0.01 0.48 -0.20 -0.44 0.00 0.00 0.00 175.10 174.93 3huj s SER 239 N 0.60 3.62 0.01 3.32 0.01 -1.26 -1.53 113.70 118.47 3huj s SER 239 Ca -0.14 -0.87 0.02 0.00 1.31 0.00 0.00 55.95 56.27 3huj s SER 239 Cb -0.17 -0.34 -0.01 0.00 0.21 0.00 0.00 66.02 65.71 3huj s SER 239 CO 0.05 0.09 -0.07 0.00 0.41 0.00 0.00 173.24 173.71 3huj s ALA 240 N -1.95 0.59 0.07 1.44 0.00 -0.67 -4.77 121.76 116.48 3huj s ALA 240 Ca 0.24 -0.47 0.04 0.00 0.00 0.00 0.00 51.96 51.77 3huj s ALA 240 Cb -0.07 -0.08 -0.03 0.00 0.00 0.00 0.00 23.12 22.94 3huj s ALA 240 CO 0.12 0.09 -0.11 -1.83 0.00 0.00 0.00 175.76 174.03 3huj s GLU 241 N -0.70 0.76 -0.04 0.00 -1.05 -1.26 -0.83 118.70 115.58 3huj s GLU 241 Ca -0.02 -0.98 -0.03 0.00 -0.15 0.00 0.00 54.97 53.79 3huj s GLU 241 Cb -0.05 -0.61 0.02 0.00 -0.44 0.00 0.00 34.13 33.05 3huj s GLU 241 CO 0.00 0.12 0.11 0.00 0.95 0.00 0.00 175.26 176.44 3huj s ALA 242 N -1.71 -0.25 0.21 -0.84 0.00 -0.71 -4.85 121.76 113.62 3huj s ALA 242 Ca -0.01 0.38 -0.07 0.00 0.00 0.00 0.00 51.96 52.26 3huj s ALA 242 Cb -0.08 -0.24 -0.06 0.00 0.00 0.00 0.00 23.12 22.75 3huj s ALA 242 CO 0.01 -0.08 0.49 -1.58 0.00 0.00 0.00 175.76 174.60 3huj s TRP 243 N 0.33 3.45 0.45 0.00 0.52 -1.26 -1.90 118.94 120.53 3huj s TRP 243 Ca -0.02 0.71 -0.25 0.00 0.02 0.00 0.00 56.10 56.56 3huj s TRP 243 Cb -0.03 -2.14 -0.08 0.00 -1.15 0.00 0.00 33.47 30.07 3huj s TRP 243 CO -0.01 0.31 1.44 0.20 0.02 0.00 0.00 176.95 178.90 3huj s GLY 244 N -2.55 2.92 -0.04 0.98 0.00 -0.72 -5.00 107.32 102.91 3huj s GLY 244 Ca 0.44 1.48 0.00 0.00 0.00 0.00 0.00 44.72 46.65 3huj s GLY 244 CO 0.24 2.10 -0.02 -1.60 0.00 0.00 0.00 173.10 173.82 3huj s ARG 245 N -2.45 0.57 -0.01 2.90 3.52 -1.05 -4.09 118.95 118.35 3huj s ARG 245 Ca 0.61 0.01 -0.12 0.00 -0.13 0.00 0.00 55.73 56.10 3huj s ARG 245 Cb -0.44 -0.70 -0.32 0.00 -1.56 0.00 0.00 34.95 31.92 3huj s ARG 245 CO 0.57 -0.14 0.84 0.00 -0.81 0.00 0.00 175.30 175.77 3huj h ALA 246 N 7.38 0.03 0.00 6.12 0.00 -1.84 -3.38 119.26 127.58 3huj h ALA 246 Ca -0.37 -1.01 0.00 0.00 0.00 0.00 0.00 54.91 53.53 3huj h ALA 246 Cb 1.14 0.31 0.00 0.00 0.00 0.00 0.00 17.79 19.24 3huj h ALA 246 CO 0.44 0.90 0.00 -0.40 0.00 0.00 0.00 179.25 180.19