#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1u3a n GLN 2 N 0.00 0.00 0.04 0.00 1.13 -1.26 -4.86 117.38 112.43 1u3a n GLN 2 Ca 0.00 0.00 -0.13 0.00 -1.94 0.00 0.00 57.00 54.93 1u3a n GLN 2 Cb 0.00 0.00 -0.08 0.00 0.11 0.00 0.00 30.24 30.27 1u3a n GLN 2 CO 0.00 0.00 0.00 1.88 -1.44 0.00 0.00 177.06 177.50 1u3a h TYR 3 N 0.00 -0.07 -3.64 1.08 -1.99 -2.05 -3.49 116.97 106.81 1u3a h TYR 3 Ca 0.00 -0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.73 1u3a h TYR 3 Cb 0.00 0.02 0.00 0.00 2.00 0.00 0.00 36.73 38.75 1u3a h TYR 3 CO 0.00 0.17 -0.27 0.39 -0.00 0.00 0.00 178.16 178.45 1u3a n GLU 4 N -5.02 -1.52 -1.72 4.88 1.02 -1.26 -3.87 120.64 113.15 1u3a n GLU 4 Ca -0.08 1.08 -0.42 0.00 -0.02 0.00 0.00 57.16 57.72 1u3a n GLU 4 Cb 0.15 -1.58 -0.03 0.00 -0.02 0.00 0.00 31.44 29.96 1u3a n GLU 4 CO 0.00 0.00 0.00 0.34 1.18 0.00 0.00 177.13 178.65 1u3a s ASP 5 N -0.15 6.38 0.00 1.62 2.15 -1.26 -1.63 116.67 123.78 1u3a s ASP 5 Ca 0.00 2.86 0.00 0.00 0.43 0.00 0.00 52.55 55.84 1u3a s ASP 5 Cb 0.00 -2.60 0.00 0.00 -0.30 0.00 0.00 42.92 40.02 1u3a s ASP 5 CO 0.00 -0.98 0.00 0.61 -0.17 0.00 0.00 175.17 174.63 1u3a n GLY 6 N 4.01 1.57 0.08 2.66 0.00 0.50 -4.95 105.19 109.05 1u3a n GLY 6 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.18 1u3a n GLY 6 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1u3a n LYS 7 N -2.00 0.00 0.07 1.61 -0.00 -0.64 -4.72 118.16 112.47 1u3a n LYS 7 Ca 0.00 0.00 0.13 0.00 -0.00 0.00 0.00 58.31 58.44 1u3a n LYS 7 Cb 0.00 -0.13 0.48 0.00 -0.00 0.00 0.00 35.03 35.38 1u3a n LYS 7 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.40 178.44 1u3a n GLN 8 N -1.77 0.15 -3.47 -1.58 3.00 -1.24 -3.51 117.38 108.96 1u3a n GLN 8 Ca 0.00 0.17 -0.11 0.00 -0.01 0.00 0.00 57.00 57.05 1u3a n GLN 8 Cb 0.00 -1.69 -0.02 0.00 0.00 0.00 0.00 30.24 28.53 1u3a n GLN 8 CO 0.00 0.00 0.00 1.52 0.00 0.00 0.00 177.06 178.58 1u3a s TYR 9 N -3.08 -0.48 0.21 1.08 1.13 -1.26 -0.68 117.35 114.27 1u3a s TYR 9 Ca 0.11 0.26 0.07 0.00 -1.41 0.00 0.00 57.07 56.10 1u3a s TYR 9 Cb 0.14 0.57 -0.05 0.00 -1.10 0.00 0.00 41.96 41.52 1u3a s TYR 9 CO 0.53 -0.82 -0.12 0.95 -2.51 0.00 0.00 175.55 173.57 1u3a s THR 10 N -3.64 1.64 -0.20 -3.49 -4.23 0.83 -0.37 115.64 106.17 1u3a s THR 10 Ca 0.03 -2.18 -0.06 0.00 -1.18 0.00 0.00 61.69 58.30 1u3a s THR 10 Cb -0.01 -2.08 -0.03 0.00 1.34 0.00 0.00 72.50 71.71 1u3a s THR 10 CO -0.11 -0.57 0.03 -0.89 -0.54 0.00 0.00 174.62 172.55 1u3a s THR 11 N -3.03 4.25 0.11 3.99 2.01 -1.26 -0.62 115.64 121.09 1u3a s THR 11 Ca 0.23 -0.21 -0.31 0.00 0.31 0.00 0.00 61.69 61.71 1u3a s THR 11 Cb 0.00 -2.93 -0.08 0.00 0.01 0.00 0.00 72.50 69.51 1u3a s THR 11 CO 0.07 0.42 1.38 -0.76 -0.69 0.00 0.00 174.62 175.04 1u3a s LEU 12 N 0.90 4.37 0.37 4.42 1.43 0.10 -4.90 118.68 125.37 1u3a s LEU 12 Ca 0.02 2.31 0.05 0.00 -1.03 0.00 0.00 54.13 55.48 1u3a s LEU 12 Cb -0.14 -3.59 0.73 0.00 0.03 0.00 0.00 46.19 43.23 1u3a s LEU 12 CO 0.02 -0.65 2.02 -0.08 0.23 0.00 0.00 176.35 177.89 1u3a h GLU 13 N 6.82 0.71 -4.20 1.70 4.81 -1.98 -3.34 114.58 119.10 1u3a h GLU 13 Ca -0.42 -0.04 -0.63 0.00 -0.13 0.00 0.00 59.36 58.13 1u3a h GLU 13 Cb 1.21 -0.16 -0.40 0.00 0.63 0.00 0.00 28.75 30.03 1u3a h GLU 13 CO 0.86 0.47 -0.73 -1.59 -0.73 0.00 0.00 179.01 177.30 1u3a s LYS 14 N -5.64 1.24 0.49 1.92 0.00 -1.26 -5.12 119.74 111.37 1u3a s LYS 14 Ca -0.09 -1.65 -0.23 0.00 0.00 0.00 0.00 55.97 54.00 1u3a s LYS 14 Cb 0.18 -2.78 -0.08 0.00 0.00 0.00 0.00 37.83 35.15 1u3a s LYS 14 CO 0.75 -0.97 1.16 -0.35 0.00 0.00 0.00 175.35 175.94 1u3a n PRO 15 N 4.37 1.50 -2.97 1.78 -0.04 -1.26 -4.93 135.00 133.47 1u3a n PRO 15 Ca 0.02 0.55 -0.43 0.00 -0.04 0.00 0.00 63.50 63.60 1u3a n PRO 15 Cb 0.41 -2.30 -0.05 0.00 -0.04 0.00 0.00 33.50 31.52 1u3a n PRO 15 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 1u3a s VAL 16 N -1.31 4.65 0.29 0.52 1.01 0.64 -5.01 120.40 121.19 1u3a s VAL 16 Ca 0.67 0.39 -0.29 0.00 0.00 0.00 0.00 61.98 62.75 1u3a s VAL 16 Cb -0.48 -4.33 -0.10 0.00 0.00 0.00 0.00 36.38 31.48 1u3a s VAL 16 CO 0.53 -0.73 1.22 0.00 0.00 0.00 0.00 175.10 176.12 1u3a s ALA 17 N 3.29 3.46 -0.03 5.51 0.00 -1.26 -3.33 121.76 129.40 1u3a s ALA 17 Ca 0.29 1.09 0.00 0.00 0.00 0.00 0.00 51.96 53.34 1u3a s ALA 17 Cb -0.12 -3.42 0.00 0.00 0.00 0.00 0.00 23.12 19.58 1u3a s ALA 17 CO 0.22 -0.43 0.00 0.41 0.00 0.00 0.00 175.76 175.97 1u3a n GLY 18 N 1.19 0.47 3.76 0.00 0.00 -1.26 -5.03 105.19 104.32 1u3a n GLY 18 Ca 0.00 -0.16 -0.33 0.00 0.00 0.00 0.00 46.02 45.53 1u3a n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1u3a s ALA 19 N -1.95 2.41 0.86 4.61 0.00 -1.21 -5.01 121.76 121.47 1u3a s ALA 19 Ca 0.00 0.65 -0.12 0.00 0.00 0.00 0.00 51.96 52.49 1u3a s ALA 19 Cb 0.00 -3.36 0.11 0.00 0.00 0.00 0.00 23.12 19.88 1u3a s ALA 19 CO 0.00 -1.37 1.18 -2.30 0.00 0.00 0.00 175.76 173.27 1u3a n PRO 20 N -2.39 -0.11 -0.04 0.00 -0.02 -1.26 -4.72 135.00 126.47 1u3a n PRO 20 Ca 0.11 0.05 -0.11 0.00 -2.02 0.00 0.00 63.50 61.53 1u3a n PRO 20 Cb 0.51 -2.41 -0.05 0.00 -0.02 0.00 0.00 33.50 31.53 1u3a n PRO 20 CO 0.00 0.00 0.00 0.37 1.98 0.00 0.00 175.50 177.85 1u3a h GLN 21 N -1.35 0.23 -4.46 -0.52 4.15 -1.92 -3.26 115.11 107.98 1u3a h GLN 21 Ca -0.45 -0.03 -0.61 0.00 0.77 0.00 0.00 58.65 58.33 1u3a h GLN 21 Cb 1.29 -0.04 -0.37 0.00 0.21 0.00 0.00 27.48 28.56 1u3a h GLN 21 CO 0.44 0.28 -0.80 0.08 -1.93 0.00 0.00 178.83 176.89 1u3a s VAL 22 N -5.71 1.55 -0.21 2.39 1.01 -1.09 0.12 120.40 118.46 1u3a s VAL 22 Ca -0.13 -1.02 0.00 0.00 0.00 0.00 0.00 61.98 60.83 1u3a s VAL 22 Cb 0.07 -1.68 0.02 0.00 0.00 0.00 0.00 36.38 34.79 1u3a s VAL 22 CO 0.70 0.09 -0.15 -0.22 0.00 0.00 0.00 175.10 175.52 1u3a s LEU 23 N 1.42 2.58 -0.09 3.92 0.20 0.14 -0.38 118.68 126.47 1u3a s LEU 23 Ca -0.02 -0.76 -0.01 0.00 0.69 0.00 0.00 54.13 54.03 1u3a s LEU 23 Cb -0.17 -1.55 -0.03 0.00 -0.43 0.00 0.00 46.19 44.01 1u3a s LEU 23 CO -0.08 -0.05 -0.05 -0.70 -0.29 0.00 0.00 176.35 175.18 1u3a s GLU 24 N 1.29 2.98 -0.02 1.98 2.12 0.41 -0.30 118.70 127.17 1u3a s GLU 24 Ca 0.02 -0.52 0.01 0.00 0.36 0.00 0.00 54.97 54.85 1u3a s GLU 24 Cb -0.15 -2.69 -0.03 0.00 0.26 0.00 0.00 34.13 31.52 1u3a s GLU 24 CO -0.09 0.58 -0.03 -0.06 -0.54 0.00 0.00 175.26 175.12 1u3a s PHE 25 N -0.57 3.02 0.16 5.30 0.08 -0.61 -0.43 117.98 124.92 1u3a s PHE 25 Ca 0.09 0.05 -0.07 0.00 0.12 0.00 0.00 56.93 57.12 1u3a s PHE 25 Cb -0.12 -1.67 -0.02 0.00 -0.57 0.00 0.00 43.02 40.65 1u3a s PHE 25 CO 0.02 0.42 0.22 -0.59 -0.10 0.00 0.00 175.22 175.20 1u3a s PHE 26 N -1.00 0.52 -0.01 0.36 -0.71 -0.30 -2.90 117.98 113.93 1u3a s PHE 26 Ca 0.17 -0.88 0.02 0.00 -1.04 0.00 0.00 56.93 55.20 1u3a s PHE 26 Cb -0.11 -0.17 -0.00 0.00 -1.21 0.00 0.00 43.02 41.53 1u3a s PHE 26 CO 0.07 -0.67 -0.07 0.45 -1.34 0.00 0.00 175.22 173.66 1u3a s SER 27 N -2.99 0.91 0.20 1.98 0.15 -1.25 0.03 113.70 112.73 1u3a s SER 27 Ca 0.19 -0.14 0.16 0.00 0.70 0.00 0.00 55.95 56.86 1u3a s SER 27 Cb 0.04 -0.15 0.80 0.00 -1.71 0.00 0.00 66.02 65.01 1u3a s SER 27 CO 0.00 0.08 1.50 0.49 1.20 0.00 0.00 173.24 176.51 1u3a n PHE 28 N 3.03 0.50 0.03 3.44 3.72 -1.26 -3.20 117.46 123.72 1u3a n PHE 28 Ca -0.15 0.24 0.03 0.00 -0.05 0.00 0.00 57.45 57.52 1u3a n PHE 28 Cb 0.57 -0.89 -0.08 0.00 -0.94 0.00 0.00 39.48 38.14 1u3a n PHE 28 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 1u3a n PHE 29 N -2.00 0.79 -3.67 1.38 3.72 -1.26 -4.73 117.46 111.69 1u3a n PHE 29 Ca 0.00 0.26 -0.13 0.00 -0.05 0.00 0.00 57.45 57.53 1u3a n PHE 29 Cb 0.08 -0.99 -0.08 0.00 -0.94 0.00 0.00 39.48 37.55 1u3a n PHE 29 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1u3a n PRO 31 N 3.07 -1.41 -4.16 0.00 -0.04 -1.26 -3.81 135.00 127.39 1u3a n PRO 31 Ca -0.15 -1.06 -0.23 0.00 -0.04 0.00 0.00 63.50 62.02 1u3a n PRO 31 Cb 0.56 -0.83 -0.05 0.00 -0.04 0.00 0.00 33.50 33.14 1u3a n PRO 31 CO 0.00 0.00 0.00 -1.01 -0.04 0.00 0.00 175.50 174.45 1u3a s HIS 32 N -2.37 3.00 0.00 0.54 3.76 -1.26 -4.44 115.29 114.51 1u3a s HIS 32 Ca 0.41 -0.13 0.00 0.00 -0.15 0.00 0.00 55.06 55.19 1u3a s HIS 32 Cb -0.02 -1.36 0.00 0.00 1.11 0.00 0.00 32.58 32.31 1u3a s HIS 32 CO 0.30 0.55 0.00 0.00 -0.85 0.00 0.00 174.74 174.73 1u3a n ALA 33 N -0.95 0.00 -0.18 -1.40 0.00 -1.26 -1.31 120.51 115.41 1u3a n ALA 33 Ca -0.08 0.00 0.09 0.00 0.00 0.00 0.00 53.44 53.45 1u3a n ALA 33 Cb 0.58 0.00 0.39 0.00 0.00 0.00 0.00 19.45 20.41 1u3a n ALA 33 CO 0.00 0.00 0.00 -0.92 0.00 0.00 0.00 177.50 176.58 1u3a h TYR 34 N 0.00 0.71 0.00 0.00 3.20 -1.99 -1.25 116.97 117.64 1u3a h TYR 34 Ca 0.00 0.02 -0.05 0.00 3.14 0.00 0.00 58.73 61.84 1u3a h TYR 34 Cb 0.00 -0.23 -0.01 0.00 1.54 0.00 0.00 36.73 38.03 1u3a h TYR 34 CO 0.00 0.35 -0.25 1.96 -1.64 0.00 0.00 178.16 178.58 1u3a h GLN 35 N 0.68 0.00 -0.03 1.82 4.20 -1.56 0.26 115.11 120.48 1u3a h GLN 35 Ca 0.34 0.00 -0.05 0.00 0.06 0.00 0.00 58.65 58.99 1u3a h GLN 35 Cb 0.41 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.20 1u3a h GLN 35 CO -0.12 0.25 -0.20 0.35 -0.67 0.00 0.00 178.83 178.44 1u3a h PHE 36 N 0.00 0.25 -0.29 2.96 3.57 -1.16 -2.66 116.94 119.61 1u3a h PHE 36 Ca -0.00 -0.12 -0.01 0.00 3.53 0.00 0.00 57.97 61.37 1u3a h PHE 36 Cb 0.76 -0.04 -0.01 0.00 2.79 0.00 0.00 35.95 39.45 1u3a h PHE 36 CO 0.00 0.85 0.15 0.93 -2.23 0.00 0.00 178.31 178.02 1u3a h GLU 37 N -0.43 0.42 -0.91 1.11 5.08 -1.13 -0.86 114.58 117.86 1u3a h GLU 37 Ca -0.02 -0.05 0.19 0.00 -1.00 0.00 0.00 59.36 58.48 1u3a h GLU 37 Cb 0.89 -0.08 -0.11 0.00 0.50 0.00 0.00 28.75 29.95 1u3a h GLU 37 CO 0.04 0.37 0.47 1.49 -1.00 0.00 0.00 179.01 180.38 1u3a h GLU 38 N 0.35 0.55 -0.21 2.33 4.81 -0.54 0.12 114.58 121.99 1u3a h GLU 38 Ca 0.10 -0.03 -0.19 0.00 -0.13 0.00 0.00 59.36 59.11 1u3a h GLU 38 Cb 0.08 -0.12 0.00 0.00 0.63 0.00 0.00 28.75 29.34 1u3a h GLU 38 CO -0.02 0.36 -0.64 0.28 -0.73 0.00 0.00 179.01 178.27 1u3a h VAL 39 N 0.57 1.29 -0.23 0.32 2.07 -1.03 -1.02 116.25 118.23 1u3a h VAL 39 Ca 0.54 -1.86 0.01 0.00 0.82 0.00 0.00 66.70 66.21 1u3a h VAL 39 Cb 0.90 1.81 -0.02 0.00 -1.52 0.00 0.00 31.29 32.46 1u3a h VAL 39 CO -0.44 0.59 0.11 0.25 0.02 0.00 0.00 177.57 178.10 1u3a h LEU 40 N 0.56 0.16 -0.87 2.57 5.85 0.13 -1.43 115.31 122.28 1u3a h LEU 40 Ca -0.01 0.01 -0.04 0.00 0.84 0.00 0.00 57.88 58.68 1u3a h LEU 40 Cb 1.24 -0.02 -0.04 0.00 0.37 0.00 0.00 40.66 42.22 1u3a h LEU 40 CO 0.13 0.12 0.34 0.45 -0.34 0.00 0.00 178.44 179.14 1u3a h HIS 41 N 0.23 1.18 -0.79 1.25 3.86 -0.75 -2.88 115.15 117.25 1u3a h HIS 41 Ca 0.09 -0.08 -0.03 0.00 -1.16 0.00 0.00 60.37 59.19 1u3a h HIS 41 Cb 0.03 -0.36 -0.04 0.00 1.06 0.00 0.00 27.41 28.10 1u3a h HIS 41 CO -0.10 0.88 0.37 0.82 0.86 0.00 0.00 177.93 180.76 1u3a h ILE 42 N 1.14 1.25 -0.16 2.45 5.03 -0.87 -1.83 117.51 124.52 1u3a h ILE 42 Ca 0.27 -0.72 -0.10 0.00 -0.12 0.00 0.00 64.86 64.19 1u3a h ILE 42 Cb 0.18 0.24 -0.01 0.00 -3.03 0.00 0.00 36.82 34.20 1u3a h ILE 42 CO -0.03 0.30 -0.33 -1.28 -0.68 0.00 0.00 178.15 176.14 1u3a h SER 43 N 1.13 0.32 0.52 1.72 0.87 -1.08 -1.43 113.55 115.61 1u3a h SER 43 Ca 0.27 -0.12 -0.03 0.00 -1.23 0.00 0.00 61.79 60.69 1u3a h SER 43 Cb 0.13 -0.09 0.01 0.00 -0.44 0.00 0.00 62.40 62.01 1u3a h SER 43 CO -0.03 0.64 -0.25 0.44 -0.53 0.00 0.00 176.83 177.10 1u3a h ASP 44 N 0.28 -0.59 -0.19 6.23 3.32 -1.31 -2.06 116.42 122.09 1u3a h ASP 44 Ca 0.03 0.02 0.06 0.00 0.02 0.00 0.00 57.03 57.16 1u3a h ASP 44 Cb 0.72 0.15 -0.01 0.00 0.22 0.00 0.00 39.33 40.42 1u3a h ASP 44 CO 0.06 -0.22 0.72 0.78 -1.72 0.00 0.00 179.24 178.85 1u3a h ASN 45 N -1.11 0.00 0.19 6.45 2.35 -1.25 0.27 115.58 122.48 1u3a h ASN 45 Ca -0.07 0.00 -0.28 0.00 -0.55 0.00 0.00 56.30 55.40 1u3a h ASN 45 Cb 0.54 0.00 0.02 0.00 0.05 0.00 0.00 38.32 38.93 1u3a h ASN 45 CO 0.12 0.00 -1.27 0.58 -1.65 0.00 0.00 177.43 175.20 1u3a h VAL 46 N 0.00 1.29 -0.69 2.81 2.07 -1.10 -3.32 116.25 117.30 1u3a h VAL 46 Ca 0.09 -2.58 0.14 0.00 0.82 0.00 0.00 66.70 65.17 1u3a h VAL 46 Cb 1.53 3.02 -0.10 0.00 -1.52 0.00 0.00 31.29 34.22 1u3a h VAL 46 CO -0.00 0.77 0.19 0.11 0.02 0.00 0.00 177.57 178.66 1u3a h LYS 47 N -0.10 0.30 -0.61 1.57 1.57 0.24 -1.79 116.57 117.75 1u3a h LYS 47 Ca -0.24 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.53 1u3a h LYS 47 Cb 1.92 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 34.17 1u3a h LYS 47 CO 0.19 0.20 0.00 1.63 -0.57 0.00 0.00 179.45 180.90 1u3a n LYS 48 N -5.11 1.16 -0.00 3.15 4.01 -0.69 0.02 118.16 120.70 1u3a n LYS 48 Ca 0.12 -0.16 0.04 0.00 -0.51 0.00 0.00 58.31 57.81 1u3a n LYS 48 Cb 0.40 -1.34 0.04 0.00 -0.51 0.00 0.00 35.03 33.62 1u3a n LYS 48 CO 0.00 0.00 0.00 1.63 -1.11 0.00 0.00 177.40 177.92 1u3a n LYS 49 N -0.13 0.27 -4.36 1.97 4.01 -0.67 -5.06 118.16 114.19 1u3a n LYS 49 Ca 0.01 -1.04 -0.27 0.00 -0.51 0.00 0.00 58.31 56.50 1u3a n LYS 49 Cb 0.20 -1.17 -0.13 0.00 -0.51 0.00 0.00 35.03 33.42 1u3a n LYS 49 CO 0.00 0.00 0.00 -0.51 -1.11 0.00 0.00 177.40 175.78 1u3a s LEU 50 N -0.73 2.31 0.59 -0.35 1.43 0.10 -5.00 118.68 117.04 1u3a s LEU 50 Ca 0.10 -0.73 -0.19 0.00 -1.03 0.00 0.00 54.13 52.28 1u3a s LEU 50 Cb 0.07 -1.12 -0.04 0.00 0.03 0.00 0.00 46.19 45.13 1u3a s LEU 50 CO 0.11 0.14 1.14 -2.65 0.23 0.00 0.00 176.35 175.32 1u3a n PRO 51 N 0.96 1.15 -0.50 1.29 -0.02 -1.26 -4.85 135.00 131.78 1u3a n PRO 51 Ca -0.18 0.44 0.41 0.00 -2.02 0.00 0.00 63.50 62.14 1u3a n PRO 51 Cb 0.53 -2.34 0.70 0.00 -0.02 0.00 0.00 33.50 32.37 1u3a n PRO 51 CO 0.00 0.00 0.00 1.05 1.98 0.00 0.00 175.50 178.53 1u3a h GLU 52 N 0.76 0.06 0.00 -0.52 9.09 -2.00 -2.73 114.58 119.25 1u3a h GLU 52 Ca -0.49 -0.00 0.00 0.00 0.05 0.00 0.00 59.36 58.91 1u3a h GLU 52 Cb 1.34 -0.01 0.00 0.00 -1.65 0.00 0.00 28.75 28.43 1u3a h GLU 52 CO 0.53 0.04 0.00 0.41 0.05 0.00 0.00 179.01 180.04 1u3a n GLY 53 N -1.65 -1.60 1.85 1.06 0.00 -1.26 -4.85 105.19 98.75 1u3a n GLY 53 Ca 0.37 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 46.07 1u3a n GLY 53 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 1u3a n VAL 54 N -1.06 0.00 -4.01 1.61 0.31 -1.03 -4.83 118.33 109.31 1u3a n VAL 54 Ca 0.00 0.00 -0.33 0.00 -0.01 0.00 0.00 64.34 64.00 1u3a n VAL 54 Cb 0.00 -0.10 -0.15 0.00 -0.91 0.00 0.00 33.84 32.69 1u3a n VAL 54 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 1u3a s LYS 55 N 0.58 2.53 -0.83 5.55 2.47 -1.26 -4.76 119.74 124.02 1u3a s LYS 55 Ca 0.50 -1.17 -0.20 0.00 -1.56 0.00 0.00 55.97 53.54 1u3a s LYS 55 Cb -0.70 -2.93 0.11 0.00 -1.46 0.00 0.00 37.83 32.84 1u3a s LYS 55 CO 0.34 -0.49 1.07 1.41 0.16 0.00 0.00 175.35 177.85 1u3a s MET 56 N 1.22 3.42 -0.01 4.03 1.75 -1.26 -2.68 119.30 125.76 1u3a s MET 56 Ca -0.04 -1.41 -0.13 0.00 -1.25 0.00 0.00 55.69 52.86 1u3a s MET 56 Cb -0.18 -4.69 -0.05 0.00 2.84 0.00 0.00 34.83 32.75 1u3a s MET 56 CO -0.05 -1.80 0.36 0.99 -0.65 0.00 0.00 175.02 173.87 1u3a s THR 57 N 3.25 5.12 -0.11 10.11 2.01 0.49 -5.00 115.64 131.51 1u3a s THR 57 Ca 0.29 0.67 0.03 0.00 0.31 0.00 0.00 61.69 62.99 1u3a s THR 57 Cb -0.09 -3.65 0.01 0.00 0.01 0.00 0.00 72.50 68.77 1u3a s THR 57 CO -0.03 0.54 -0.21 -0.54 -0.69 0.00 0.00 174.62 173.70 1u3a s LYS 58 N -1.21 2.77 -0.06 4.92 1.02 -1.26 -0.45 119.74 125.47 1u3a s LYS 58 Ca 0.24 -0.77 0.02 0.00 0.02 0.00 0.00 55.97 55.48 1u3a s LYS 58 Cb -0.15 -2.18 -0.03 0.00 -0.52 0.00 0.00 37.83 34.95 1u3a s LYS 58 CO 0.13 0.07 -0.12 0.71 -0.92 0.00 0.00 175.35 175.22 1u3a s TYR 59 N 0.61 2.79 0.19 3.18 2.02 0.43 -4.96 117.35 121.60 1u3a s TYR 59 Ca -0.13 -0.13 -0.19 0.00 -0.37 0.00 0.00 57.07 56.25 1u3a s TYR 59 Cb -0.17 -1.68 -0.08 0.00 -0.40 0.00 0.00 41.96 39.64 1u3a s TYR 59 CO 0.04 0.21 0.69 -1.58 -1.57 0.00 0.00 175.55 173.33 1u3a s HIS 60 N -0.67 3.69 0.04 2.71 5.65 -1.26 -1.15 115.29 124.29 1u3a s HIS 60 Ca 0.10 1.35 0.04 0.00 0.25 0.00 0.00 55.06 56.80 1u3a s HIS 60 Cb -0.11 -2.58 -0.02 0.00 -1.18 0.00 0.00 32.58 28.69 1u3a s HIS 60 CO 0.01 0.40 -0.13 0.14 -0.65 0.00 0.00 174.74 174.51 1u3a s VAL 61 N -1.43 1.01 -0.82 0.89 -7.23 0.10 -4.79 120.40 108.13 1u3a s VAL 61 Ca 0.40 -0.96 -0.05 0.00 -1.81 0.00 0.00 61.98 59.56 1u3a s VAL 61 Cb -0.17 -0.93 0.21 0.00 0.56 0.00 0.00 36.38 36.05 1u3a s VAL 61 CO 0.21 -0.03 0.71 0.21 -0.31 0.00 0.00 175.10 175.89 1u3a s ASN 62 N -1.12 6.05 -0.33 4.85 2.47 -1.26 -4.41 114.94 121.19 1u3a s ASN 62 Ca 0.00 -3.25 -0.26 0.00 0.42 0.00 0.00 52.86 49.77 1u3a s ASN 62 Cb -0.08 -1.98 0.01 0.00 -1.45 0.00 0.00 41.25 37.75 1u3a s ASN 62 CO 0.01 -0.32 0.94 -0.36 -3.72 0.00 0.00 177.10 173.65 1u3a s PHE 63 N -0.66 3.15 -1.41 0.43 0.40 -1.26 -4.43 117.98 114.19 1u3a s PHE 63 Ca 0.23 0.95 -0.00 0.00 -0.60 0.00 0.00 56.93 57.51 1u3a s PHE 63 Cb -0.12 -3.53 0.00 0.00 0.51 0.00 0.00 43.02 39.88 1u3a s PHE 63 CO -0.08 -0.72 0.01 -1.33 0.70 0.00 0.00 175.22 173.80 1u3a n MET 64 N 6.64 -2.02 0.00 0.44 2.81 -1.26 -4.82 117.12 118.90 1u3a n MET 64 Ca 0.08 0.80 0.10 0.00 -1.81 0.00 0.00 57.70 56.87 1u3a n MET 64 Cb 0.48 -5.43 0.06 0.00 -0.71 0.00 0.00 33.22 27.61 1u3a n MET 64 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1u3a n GLY 65 N -0.92 0.46 7.00 3.03 0.00 -1.26 -5.05 105.19 108.45 1u3a n GLY 65 Ca -0.19 -0.59 0.00 0.00 0.00 0.00 0.00 46.02 45.23 1u3a n GLY 65 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1u3a n GLY 66 N 1.23 2.78 0.36 -0.02 0.00 -1.26 -2.12 105.19 106.16 1u3a n GLY 66 Ca 0.11 -0.38 -0.03 0.00 0.00 0.00 0.00 46.02 45.72 1u3a n GLY 66 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1u3a h ASP 67 N 9.73 1.08 -0.33 1.61 3.32 -1.99 -2.17 116.42 127.68 1u3a h ASP 67 Ca 0.00 -0.07 -0.00 0.00 0.02 0.00 0.00 57.03 56.97 1u3a h ASP 67 Cb 0.00 -0.27 -0.02 0.00 0.22 0.00 0.00 39.33 39.26 1u3a h ASP 67 CO 0.00 0.84 0.19 0.25 -1.72 0.00 0.00 179.24 178.80 1u3a h LEU 68 N 1.23 0.41 -1.43 1.55 6.46 -1.90 -0.74 115.31 120.89 1u3a h LEU 68 Ca 0.32 -0.07 -0.04 0.00 -0.12 0.00 0.00 57.88 57.97 1u3a h LEU 68 Cb -0.03 -0.10 -0.01 0.00 -0.73 0.00 0.00 40.66 39.79 1u3a h LEU 68 CO -0.06 0.36 -0.07 1.23 -0.62 0.00 0.00 178.44 179.28 1u3a h GLY 69 N 0.42 0.31 0.80 3.75 0.00 -1.25 0.10 103.07 107.19 1u3a h GLY 69 Ca 0.12 -0.17 -0.06 0.00 0.00 0.00 0.00 47.33 47.21 1u3a h GLY 69 CO -0.02 0.16 -0.13 1.70 0.00 0.00 0.00 176.54 178.25 1u3a h LYS 70 N 0.28 0.42 -0.21 4.80 3.64 -1.09 -1.48 116.57 122.93 1u3a h LYS 70 Ca 0.06 -0.20 -0.01 0.00 -1.27 0.00 0.00 60.65 59.23 1u3a h LYS 70 Cb 0.31 -0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.11 1u3a h LYS 70 CO 0.01 0.75 0.10 -0.44 -2.27 0.00 0.00 179.45 177.60 1u3a h ASP 71 N 0.09 0.26 -0.36 4.20 3.32 -0.30 -1.99 116.42 121.64 1u3a h ASP 71 Ca 0.04 -0.01 -0.12 0.00 0.02 0.00 0.00 57.03 56.95 1u3a h ASP 71 Cb 0.65 -0.06 -0.01 0.00 0.22 0.00 0.00 39.33 40.12 1u3a h ASP 71 CO 0.04 0.23 -0.25 -0.07 -1.72 0.00 0.00 179.24 177.47 1u3a h LEU 72 N 0.30 0.84 -0.51 1.55 3.38 -0.74 0.55 115.31 120.67 1u3a h LEU 72 Ca 0.08 -0.43 0.00 0.00 0.09 0.00 0.00 57.88 57.61 1u3a h LEU 72 Cb 0.04 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.54 1u3a h LEU 72 CO -0.01 1.09 0.32 0.74 0.09 0.00 0.00 178.44 180.67 1u3a h THR 73 N 0.59 1.14 -0.69 0.22 2.02 -1.07 -0.63 112.91 114.48 1u3a h THR 73 Ca 0.07 -0.29 -0.07 0.00 0.77 0.00 0.00 66.41 66.89 1u3a h THR 73 Cb 0.81 0.43 -0.03 0.00 -1.74 0.00 0.00 68.15 67.62 1u3a h THR 73 CO 0.07 0.14 0.15 -0.61 0.37 0.00 0.00 175.52 175.64 1u3a h GLN 74 N 0.68 1.12 -0.28 6.66 4.15 -1.31 0.41 115.11 126.55 1u3a h GLN 74 Ca 0.18 -0.28 -0.04 0.00 0.77 0.00 0.00 58.65 59.29 1u3a h GLN 74 Cb -0.05 -0.14 -0.02 0.00 0.21 0.00 0.00 27.48 27.49 1u3a h GLN 74 CO -0.04 1.00 0.00 0.00 -1.93 0.00 0.00 178.83 177.86 1u3a h ALA 75 N 1.07 1.49 -0.19 3.38 0.00 -0.76 -1.05 119.26 123.20 1u3a h ALA 75 Ca 0.21 -0.17 -0.21 0.00 0.00 0.00 0.00 54.91 54.74 1u3a h ALA 75 Cb 0.39 -0.13 0.01 0.00 0.00 0.00 0.00 17.79 18.07 1u3a h ALA 75 CO 0.01 0.37 -0.71 2.35 0.00 0.00 0.00 179.25 181.26 1u3a h TRP 76 N 0.40 1.08 -0.58 0.00 2.91 -0.60 0.12 115.95 119.29 1u3a h TRP 76 Ca 0.09 -0.45 0.12 0.00 1.13 0.00 0.00 58.89 59.78 1u3a h TRP 76 Cb 0.27 -0.18 -0.09 0.00 -0.51 0.00 0.00 29.16 28.65 1u3a h TRP 76 CO 0.01 1.29 0.03 0.00 -1.03 0.00 0.00 178.44 178.74 1u3a h ALA 77 N 0.60 0.60 -0.50 2.65 0.00 -0.68 -0.42 119.26 121.51 1u3a h ALA 77 Ca -0.03 0.16 0.02 0.00 0.00 0.00 0.00 54.91 55.05 1u3a h ALA 77 Cb 1.34 0.27 -0.03 0.00 0.00 0.00 0.00 17.79 19.36 1u3a h ALA 77 CO 0.15 -0.37 0.31 0.28 0.00 0.00 0.00 179.25 179.62 1u3a h VAL 78 N 0.15 1.08 -0.37 0.00 2.07 -0.71 0.83 116.25 119.31 1u3a h VAL 78 Ca 0.30 -0.22 0.07 0.00 0.82 0.00 0.00 66.70 67.67 1u3a h VAL 78 Cb 0.47 0.40 -0.06 0.00 -1.52 0.00 0.00 31.29 30.58 1u3a h VAL 78 CO -0.46 0.11 -0.00 0.00 0.02 0.00 0.00 177.57 177.24 1u3a h ALA 79 N 1.21 0.33 -0.49 1.67 0.00 -0.03 0.86 119.26 122.80 1u3a h ALA 79 Ca 0.19 0.11 -0.01 0.00 0.00 0.00 0.00 54.91 55.20 1u3a h ALA 79 Cb -0.02 0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.93 1u3a h ALA 79 CO -0.07 -0.40 0.27 0.52 0.00 0.00 0.00 179.25 179.57 1u3a h MET 80 N 0.10 0.69 -0.69 0.00 2.86 -0.84 0.22 114.93 117.26 1u3a h MET 80 Ca 0.18 -0.08 -0.06 0.00 -2.06 0.00 0.00 59.70 57.67 1u3a h MET 80 Cb 0.25 -0.13 -0.03 0.00 0.06 0.00 0.00 31.60 31.75 1u3a h MET 80 CO -0.30 0.54 0.18 0.00 1.06 0.00 0.00 176.91 178.39 1u3a h ALA 81 N 1.11 1.01 0.00 6.32 0.00 -0.32 -2.69 119.26 124.69 1u3a h ALA 81 Ca 0.17 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1u3a h ALA 81 Cb 0.06 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 17.58 1u3a h ALA 81 CO -0.03 0.65 -0.41 1.28 0.00 0.00 0.00 179.25 180.74 1u3a n LEU 82 N -4.24 0.53 -1.34 0.00 4.77 0.25 -4.98 117.00 111.99 1u3a n LEU 82 Ca 0.05 0.24 -0.08 0.00 -0.03 0.00 0.00 56.01 56.19 1u3a n LEU 82 Cb 0.25 -0.27 0.02 0.00 -2.33 0.00 0.00 43.42 41.08 1u3a n LEU 82 CO 0.42 -0.00 0.01 0.61 -1.33 0.00 0.00 177.39 177.10 1u3a n GLY 83 N 1.41 0.25 0.41 -0.72 0.00 0.60 -4.96 105.19 102.18 1u3a n GLY 83 Ca 0.05 -0.43 0.07 0.00 0.00 0.00 0.00 46.02 45.72 1u3a n GLY 83 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 1u3a n VAL 84 N -3.67 1.88 -0.09 1.61 0.24 -0.25 -4.81 118.33 113.24 1u3a n VAL 84 Ca -0.04 -2.59 -0.06 0.00 -2.04 0.00 0.00 64.34 59.61 1u3a n VAL 84 Cb 0.54 -0.15 -0.00 0.00 -1.47 0.00 0.00 33.84 32.76 1u3a n VAL 84 CO 0.00 0.00 0.00 -0.33 -2.14 0.00 0.00 176.83 174.36 1u3a h GLU 85 N 0.53 -0.06 -0.08 7.34 3.07 -1.94 -0.86 114.58 122.58 1u3a h GLU 85 Ca -0.01 0.00 0.02 0.00 -0.50 0.00 0.00 59.36 58.88 1u3a h GLU 85 Cb 1.06 0.01 -0.00 0.00 -0.84 0.00 0.00 28.75 28.98 1u3a h GLU 85 CO 0.00 -0.04 0.19 -0.44 -1.40 0.00 0.00 179.01 177.32 1u3a h ASP 86 N -0.06 0.00 0.74 1.42 3.32 -1.95 -0.97 116.42 118.92 1u3a h ASP 86 Ca 0.16 0.00 -0.12 0.00 0.02 0.00 0.00 57.03 57.09 1u3a h ASP 86 Cb 0.31 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.84 1u3a h ASP 86 CO -0.37 0.00 -1.35 0.29 -1.72 0.00 0.00 179.24 176.09 1u3a n LYS 87 N -3.33 0.62 -0.00 3.56 5.02 -0.38 -4.48 118.16 119.17 1u3a n LYS 87 Ca -0.01 0.17 0.04 0.00 -2.02 0.00 0.00 58.31 56.49 1u3a n LYS 87 Cb 0.28 -1.80 -0.05 0.00 -0.02 0.00 0.00 35.03 33.44 1u3a n LYS 87 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 1u3a n VAL 88 N -2.80 0.00 0.07 -0.18 0.24 -0.92 -4.71 118.33 110.03 1u3a n VAL 88 Ca -0.07 -0.28 -0.13 0.00 -2.04 0.00 0.00 64.34 61.82 1u3a n VAL 88 Cb 0.76 0.80 -0.07 0.00 -1.47 0.00 0.00 33.84 33.85 1u3a n VAL 88 CO 0.00 0.00 0.00 0.74 -2.14 0.00 0.00 176.83 175.43 1u3a h THR 89 N 0.00 0.95 0.01 3.34 2.02 -1.42 -1.19 112.91 116.63 1u3a h THR 89 Ca 0.00 -0.08 -0.00 0.00 0.77 0.00 0.00 66.41 67.10 1u3a h THR 89 Cb 0.23 1.01 0.00 0.00 -1.74 0.00 0.00 68.15 67.64 1u3a h THR 89 CO 0.00 0.02 -0.01 0.58 0.37 0.00 0.00 175.52 176.48 1u3a h VAL 90 N -0.13 1.37 -0.84 3.16 2.07 -1.85 -1.42 116.25 118.61 1u3a h VAL 90 Ca -0.01 -1.19 0.16 0.00 0.82 0.00 0.00 66.70 66.48 1u3a h VAL 90 Cb 0.11 2.17 -0.10 0.00 -1.52 0.00 0.00 31.29 31.95 1u3a h VAL 90 CO 0.02 0.30 0.42 -0.65 0.02 0.00 0.00 177.57 177.68 1u3a h PRO 91 N -0.53 0.56 -0.50 1.57 0.11 -1.84 0.89 132.00 132.26 1u3a h PRO 91 Ca -0.00 -0.03 -0.06 0.00 0.11 0.00 0.00 66.00 66.02 1u3a h PRO 91 Cb 0.51 -0.13 -0.02 0.00 0.11 0.00 0.00 31.00 31.48 1u3a h PRO 91 CO 0.00 0.37 0.10 -0.07 -0.21 0.00 0.00 178.00 178.19 1u3a h LEU 92 N 0.58 0.78 -0.36 2.35 3.38 -1.12 0.04 115.31 120.96 1u3a h LEU 92 Ca 0.47 -0.25 -0.03 0.00 0.09 0.00 0.00 57.88 58.16 1u3a h LEU 92 Cb 0.70 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 41.23 1u3a h LEU 92 CO -0.39 0.83 0.11 0.15 0.09 0.00 0.00 178.44 179.23 1u3a h PHE 93 N 0.70 0.59 -0.36 1.13 3.04 -0.80 -0.83 116.94 120.40 1u3a h PHE 93 Ca 0.15 -0.06 -0.11 0.00 3.98 0.00 0.00 57.97 61.93 1u3a h PHE 93 Cb 0.37 -0.17 -0.01 0.00 2.56 0.00 0.00 35.95 38.71 1u3a h PHE 93 CO 0.03 0.57 -0.21 0.93 -2.02 0.00 0.00 178.31 177.60 1u3a h GLU 94 N 0.43 0.78 -0.73 1.11 5.08 -0.80 0.41 114.58 120.87 1u3a h GLU 94 Ca 0.12 -0.36 -0.06 0.00 -1.00 0.00 0.00 59.36 58.06 1u3a h GLU 94 Cb 0.26 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.47 1u3a h GLU 94 CO -0.00 0.98 0.22 0.78 -1.00 0.00 0.00 179.01 179.99 1u3a h GLY 95 N 0.57 1.22 0.52 -3.84 0.00 -0.93 0.65 103.07 101.26 1u3a h GLY 95 Ca 0.08 -0.73 -0.02 0.00 0.00 0.00 0.00 47.33 46.65 1u3a h GLY 95 CO 0.06 0.69 -0.05 -2.08 0.00 0.00 0.00 176.54 175.15 1u3a h VAL 96 N 1.08 1.43 0.01 4.60 2.07 -1.07 0.10 116.25 124.47 1u3a h VAL 96 Ca 0.23 -1.34 -0.40 0.00 0.82 0.00 0.00 66.70 66.01 1u3a h VAL 96 Cb 0.32 2.25 -0.06 0.00 -1.52 0.00 0.00 31.29 32.28 1u3a h VAL 96 CO -0.01 0.36 -2.39 0.00 0.02 0.00 0.00 177.57 175.55 1u3a n GLN 97 N -4.74 0.64 -0.08 1.57 6.02 0.13 -4.22 117.38 116.70 1u3a n GLN 97 Ca -0.08 0.21 -0.10 0.00 -0.01 0.00 0.00 57.00 57.02 1u3a n GLN 97 Cb 0.31 -1.54 -0.04 0.00 1.02 0.00 0.00 30.24 29.99 1u3a n GLN 97 CO 0.00 0.00 0.00 1.63 -1.01 0.00 0.00 177.06 177.68 1u3a n LYS 98 N -3.57 0.49 0.06 -1.09 5.02 0.21 -4.43 118.16 114.85 1u3a n LYS 98 Ca -0.46 0.50 0.12 0.00 -2.02 0.00 0.00 58.31 56.45 1u3a n LYS 98 Cb 0.96 -1.68 0.11 0.00 -0.02 0.00 0.00 35.03 34.40 1u3a n LYS 98 CO 0.00 0.00 0.00 1.79 -0.52 0.00 0.00 177.40 178.67 1u3a h THR 99 N -1.00 0.00 -6.07 -0.18 1.35 -1.29 -3.48 112.91 102.24 1u3a h THR 99 Ca -0.10 -0.59 -0.46 0.00 -0.55 0.00 0.00 66.41 64.71 1u3a h THR 99 Cb 0.77 1.10 -0.02 0.00 -1.73 0.00 0.00 68.15 68.26 1u3a h THR 99 CO -0.06 0.00 -0.72 0.00 -0.25 0.00 0.00 175.52 174.48 1u3a n GLN 100 N -2.20 -5.47 0.00 4.72 6.02 -0.78 -4.88 117.38 114.80 1u3a n GLN 100 Ca 0.02 0.62 0.11 0.00 -0.01 0.00 0.00 57.00 57.75 1u3a n GLN 100 Cb 0.46 -5.51 0.07 0.00 1.02 0.00 0.00 30.24 26.28 1u3a n GLN 100 CO 0.00 0.00 0.00 0.25 -1.01 0.00 0.00 177.06 176.30 1u3a n THR 101 N -4.63 0.00 -3.43 5.09 -2.24 0.28 -4.74 114.28 104.61 1u3a n THR 101 Ca 0.03 -0.22 -0.44 0.00 -2.27 0.00 0.00 64.05 61.15 1u3a n THR 101 Cb 0.53 1.07 -0.08 0.00 -2.10 0.00 0.00 70.33 69.75 1u3a n THR 101 CO 0.00 0.00 0.00 -0.63 -0.57 0.00 0.00 175.07 173.87 1u3a s ILE 102 N -2.50 5.06 0.00 2.28 1.01 -0.81 -4.86 121.20 121.39 1u3a s ILE 102 Ca 0.19 -1.07 0.00 0.00 0.00 0.00 0.00 60.65 59.78 1u3a s ILE 102 Cb 0.18 -4.01 0.00 0.00 0.01 0.00 0.00 42.46 38.65 1u3a s ILE 102 CO 0.57 -0.53 0.00 0.54 0.00 0.00 0.00 174.94 175.52 1u3a n ARG 103 N 5.15 4.10 -4.20 2.79 1.74 -1.26 -4.67 116.66 120.31 1u3a n ARG 103 Ca -0.12 0.00 -0.13 0.00 -0.77 0.00 0.00 57.85 56.83 1u3a n ARG 103 Cb 0.44 -0.52 -0.09 0.00 -1.02 0.00 0.00 32.46 31.26 1u3a n ARG 103 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 1u3a s SER 104 N -0.96 0.39 0.29 0.55 1.04 -1.26 -4.90 113.70 108.85 1u3a s SER 104 Ca 0.00 -1.43 -0.00 0.00 0.48 0.00 0.00 55.95 55.00 1u3a s SER 104 Cb 0.00 0.42 0.49 0.00 0.10 0.00 0.00 66.02 67.03 1u3a s SER 104 CO 0.00 -0.89 1.90 0.00 0.98 0.00 0.00 173.24 175.23 1u3a h ALA 105 N 2.53 1.48 -0.82 5.32 0.00 -1.95 -2.45 119.26 123.36 1u3a h ALA 105 Ca -0.34 -0.02 0.03 0.00 0.00 0.00 0.00 54.91 54.58 1u3a h ALA 105 Cb 1.25 -0.28 -0.05 0.00 0.00 0.00 0.00 17.79 18.71 1u3a h ALA 105 CO 0.50 0.37 0.53 1.03 0.00 0.00 0.00 179.25 181.68 1u3a h SER 106 N 1.07 0.87 -0.48 0.00 0.87 -1.99 -0.64 113.55 113.25 1u3a h SER 106 Ca 0.41 -0.00 -0.07 0.00 -1.23 0.00 0.00 61.79 60.90 1u3a h SER 106 Cb 0.21 -0.19 -0.02 0.00 -0.44 0.00 0.00 62.40 61.95 1u3a h SER 106 CO -0.16 0.60 0.06 0.44 -0.53 0.00 0.00 176.83 177.24 1u3a h ASP 107 N 1.03 0.82 -0.38 6.23 3.32 -1.79 -1.45 116.42 124.20 1u3a h ASP 107 Ca 0.33 -0.18 -0.02 0.00 0.02 0.00 0.00 57.03 57.17 1u3a h ASP 107 Cb 0.01 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 39.33 1u3a h ASP 107 CO -0.11 0.85 0.14 0.40 -1.72 0.00 0.00 179.24 178.79 1u3a h ILE 108 N 0.81 1.20 -0.81 0.35 1.08 -1.15 -2.61 117.51 116.38 1u3a h ILE 108 Ca 0.17 -0.62 0.01 0.00 -0.39 0.00 0.00 64.86 64.02 1u3a h ILE 108 Cb 0.40 0.90 -0.04 0.00 -3.07 0.00 0.00 36.82 35.01 1u3a h ILE 108 CO 0.01 0.22 0.53 -0.09 -0.69 0.00 0.00 178.15 178.13 1u3a h ARG 109 N 0.46 1.07 -0.52 2.37 2.43 -0.72 -2.47 114.38 116.99 1u3a h ARG 109 Ca 0.12 -0.07 0.10 0.00 -0.81 0.00 0.00 59.98 59.33 1u3a h ARG 109 Cb 0.21 -0.24 -0.10 0.00 -0.42 0.00 0.00 29.97 29.42 1u3a h ARG 109 CO -0.01 0.72 -0.14 -0.44 -1.51 0.00 0.00 179.97 178.59 1u3a h ASP 110 N 1.10 -0.52 -0.69 -3.80 3.32 -1.15 -1.10 116.42 113.57 1u3a h ASP 110 Ca 0.29 0.16 0.12 0.00 0.02 0.00 0.00 57.03 57.63 1u3a h ASP 110 Cb -0.11 0.34 -0.09 0.00 0.22 0.00 0.00 39.33 39.69 1u3a h ASP 110 CO -0.06 -0.18 0.25 0.58 -1.72 0.00 0.00 179.24 178.11 1u3a h VAL 111 N -0.01 0.69 -0.44 -1.35 2.07 -1.06 0.31 116.25 116.45 1u3a h VAL 111 Ca 0.25 -0.14 -0.07 0.00 0.82 0.00 0.00 66.70 67.56 1u3a h VAL 111 Cb 0.40 0.24 -0.02 0.00 -1.52 0.00 0.00 31.29 30.39 1u3a h VAL 111 CO -0.55 0.07 0.01 -0.26 0.02 0.00 0.00 177.57 176.87 1u3a h PHE 112 N 0.41 0.83 -0.01 1.57 -1.00 -1.16 -0.96 116.94 116.62 1u3a h PHE 112 Ca 0.37 -0.14 -0.00 0.00 2.81 0.00 0.00 57.97 61.01 1u3a h PHE 112 Cb 0.53 -0.22 -0.00 0.00 3.61 0.00 0.00 35.95 39.87 1u3a h PHE 112 CO -0.18 0.81 0.00 0.82 -1.61 0.00 0.00 178.31 178.16 1u3a h ILE 113 N 0.61 1.11 0.00 -0.55 2.04 -0.82 -0.40 117.51 119.50 1u3a h ILE 113 Ca 0.12 -0.33 -0.00 0.00 1.00 0.00 0.00 64.86 65.65 1u3a h ILE 113 Cb 0.48 1.32 -0.00 0.00 -0.74 0.00 0.00 36.82 37.88 1u3a h ILE 113 CO 0.02 0.09 -0.01 0.78 0.00 0.00 0.00 178.15 179.03 1u3a h ASN 114 N -0.13 0.00 -0.42 1.72 2.35 -0.36 -1.13 115.58 117.60 1u3a h ASN 114 Ca 0.00 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.75 1u3a h ASN 114 Cb 0.14 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.51 1u3a h ASN 114 CO -0.00 0.01 0.00 0.00 -1.65 0.00 0.00 177.43 175.79 1u3a n ALA 115 N -2.18 2.44 0.00 -0.83 0.00 -0.37 -4.96 120.51 114.61 1u3a n ALA 115 Ca -0.03 -0.83 0.00 0.00 0.00 0.00 0.00 53.44 52.58 1u3a n ALA 115 Cb 0.09 -0.97 0.00 0.00 0.00 0.00 0.00 19.45 18.57 1u3a n ALA 115 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1u3a n GLY 116 N 1.30 0.61 3.68 0.00 0.00 -0.43 -5.01 105.19 105.33 1u3a n GLY 116 Ca 0.17 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.78 1u3a n GLY 116 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1u3a s ILE 117 N -2.00 4.87 0.27 -0.61 1.09 -0.20 -5.00 121.20 119.62 1u3a s ILE 117 Ca 0.00 1.70 -0.31 0.00 -1.10 0.00 0.00 60.65 60.94 1u3a s ILE 117 Cb 0.00 -4.16 -0.12 0.00 -1.06 0.00 0.00 42.46 37.12 1u3a s ILE 117 CO 0.00 0.04 1.59 0.29 -0.10 0.00 0.00 174.94 176.76 1u3a n LYS 118 N 5.10 2.61 -0.06 2.79 5.02 -1.26 -3.85 118.16 128.51 1u3a n LYS 118 Ca 0.05 0.93 0.07 0.00 -2.02 0.00 0.00 58.31 57.34 1u3a n LYS 118 Cb 0.49 -2.71 0.44 0.00 -0.02 0.00 0.00 35.03 33.23 1u3a n LYS 118 CO 0.00 0.00 0.00 0.78 -0.52 0.00 0.00 177.40 177.66 1u3a h GLY 119 N 5.06 0.63 1.78 0.72 0.00 -1.95 -0.43 103.07 108.88 1u3a h GLY 119 Ca -0.46 -0.21 -0.14 0.00 0.00 0.00 0.00 47.33 46.52 1u3a h GLY 119 CO 0.82 0.17 -0.56 1.05 0.00 0.00 0.00 176.54 178.01 1u3a h GLU 120 N 0.53 0.23 -0.20 4.80 9.09 -1.99 -1.44 114.58 125.60 1u3a h GLU 120 Ca 0.22 -0.15 -0.19 0.00 0.05 0.00 0.00 59.36 59.30 1u3a h GLU 120 Cb 0.22 0.02 -0.00 0.00 -1.65 0.00 0.00 28.75 27.34 1u3a h GLU 120 CO -0.06 0.73 -0.63 0.93 0.05 0.00 0.00 179.01 180.03 1u3a h GLU 121 N 0.18 0.69 -0.12 1.06 5.08 -1.72 -2.14 114.58 117.60 1u3a h GLU 121 Ca -0.00 -0.48 0.03 0.00 -1.00 0.00 0.00 59.36 57.91 1u3a h GLU 121 Cb 1.05 0.07 -0.04 0.00 0.50 0.00 0.00 28.75 30.33 1u3a h GLU 121 CO 0.09 1.10 -0.10 -0.92 -1.00 0.00 0.00 179.01 178.18 1u3a h TYR 122 N 0.51 -0.23 -0.37 4.33 5.03 -0.94 -1.83 116.97 123.46 1u3a h TYR 122 Ca -0.01 0.02 -0.12 0.00 2.58 0.00 0.00 58.73 61.20 1u3a h TYR 122 Cb 1.22 0.12 -0.01 0.00 1.55 0.00 0.00 36.73 39.61 1u3a h TYR 122 CO 0.06 -0.15 -0.26 -0.44 -1.32 0.00 0.00 178.16 176.06 1u3a h ASP 123 N -0.11 0.79 -0.29 -2.11 3.32 -1.28 0.28 116.42 117.01 1u3a h ASP 123 Ca 0.08 -0.30 -0.13 0.00 0.02 0.00 0.00 57.03 56.70 1u3a h ASP 123 Cb 0.22 -0.22 -0.01 0.00 0.22 0.00 0.00 39.33 39.54 1u3a h ASP 123 CO -0.19 1.01 -0.30 0.00 -1.72 0.00 0.00 179.24 178.04 1u3a h ALA 124 N 1.04 0.76 -0.11 3.45 0.00 -1.37 -2.35 119.26 120.69 1u3a h ALA 124 Ca 0.08 -0.41 -0.01 0.00 0.00 0.00 0.00 54.91 54.57 1u3a h ALA 124 Cb 0.78 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 18.43 1u3a h ALA 124 CO 0.06 0.65 0.02 0.00 0.00 0.00 0.00 179.25 179.99 1u3a h ALA 125 N 0.97 0.14 -0.79 0.00 0.00 -0.92 -2.46 119.26 116.21 1u3a h ALA 125 Ca 0.08 -0.15 0.19 0.00 0.00 0.00 0.00 54.91 55.02 1u3a h ALA 125 Cb 0.84 -0.04 -0.13 0.00 0.00 0.00 0.00 17.79 18.46 1u3a h ALA 125 CO 0.07 -0.21 0.09 2.35 0.00 0.00 0.00 179.25 181.56 1u3a h TRP 126 N -0.05 0.11 -0.21 0.00 2.91 -0.36 -0.17 115.95 118.18 1u3a h TRP 126 Ca 0.03 0.05 0.00 0.00 1.13 0.00 0.00 58.89 60.10 1u3a h TRP 126 Cb 0.29 0.08 0.00 0.00 -0.51 0.00 0.00 29.16 29.01 1u3a h TRP 126 CO 0.02 -0.21 0.00 0.09 -1.03 0.00 0.00 178.44 177.31 1u3a n ASN 127 N -5.28 2.13 -4.84 2.65 3.02 -0.90 -4.78 115.26 107.25 1u3a n ASN 127 Ca 0.16 -1.79 -0.32 0.00 -0.03 0.00 0.00 54.58 52.61 1u3a n ASN 127 Cb 0.53 -0.13 0.00 0.00 -0.61 0.00 0.00 39.78 39.56 1u3a n ASN 127 CO 0.00 0.00 0.00 -0.94 -2.62 0.00 0.00 177.26 173.70 1u3a s SER 128 N -1.56 6.16 0.19 6.41 1.04 -0.08 -4.94 113.70 120.92 1u3a s SER 128 Ca 0.34 1.57 -0.12 0.00 0.48 0.00 0.00 55.95 58.21 1u3a s SER 128 Cb 0.19 -2.50 0.12 0.00 0.10 0.00 0.00 66.02 63.93 1u3a s SER 128 CO 0.28 -0.91 1.84 0.15 0.98 0.00 0.00 173.24 175.58 1u3a h PHE 129 N 0.18 0.72 -0.89 5.02 3.57 -1.90 -1.77 116.94 121.87 1u3a h PHE 129 Ca -0.45 0.02 0.08 0.00 3.53 0.00 0.00 57.97 61.15 1u3a h PHE 129 Cb 1.20 -0.24 -0.07 0.00 2.79 0.00 0.00 35.95 39.63 1u3a h PHE 129 CO 0.63 0.43 0.54 0.28 -2.23 0.00 0.00 178.31 177.97 1u3a h VAL 130 N 0.76 0.99 -0.12 1.41 2.07 -1.94 -0.16 116.25 119.26 1u3a h VAL 130 Ca 0.23 -0.32 -0.23 0.00 0.82 0.00 0.00 66.70 67.19 1u3a h VAL 130 Cb -0.04 -0.04 0.01 0.00 -1.52 0.00 0.00 31.29 29.71 1u3a h VAL 130 CO -0.07 0.17 -0.82 0.58 0.02 0.00 0.00 177.57 177.45 1u3a h VAL 131 N 0.94 1.28 -0.75 2.57 2.07 -1.72 0.95 116.25 121.59 1u3a h VAL 131 Ca 0.41 -2.02 0.11 0.00 0.82 0.00 0.00 66.70 66.02 1u3a h VAL 131 Cb 0.28 2.06 -0.08 0.00 -1.52 0.00 0.00 31.29 32.03 1u3a h VAL 131 CO -0.21 0.64 0.36 0.50 0.02 0.00 0.00 177.57 178.88 1u3a h LYS 132 N 0.51 0.57 -0.36 1.57 3.64 -1.08 -1.28 116.57 120.14 1u3a h LYS 132 Ca -0.07 -0.03 -0.15 0.00 -1.27 0.00 0.00 60.65 59.13 1u3a h LYS 132 Cb 1.46 -0.13 -0.01 0.00 -0.41 0.00 0.00 32.23 33.14 1u3a h LYS 132 CO 0.17 0.38 -0.37 1.03 -2.27 0.00 0.00 179.45 178.38 1u3a h SER 133 N 0.59 0.91 -0.18 4.20 0.87 -0.70 -2.63 113.55 116.60 1u3a h SER 133 Ca 0.38 -0.41 -0.11 0.00 -1.23 0.00 0.00 61.79 60.43 1u3a h SER 133 Cb 0.46 -0.26 -0.01 0.00 -0.44 0.00 0.00 62.40 62.16 1u3a h SER 133 CO -0.31 1.18 -0.25 -0.07 -0.53 0.00 0.00 176.83 176.85 1u3a h LEU 134 N 0.71 0.65 0.17 2.23 4.07 -0.37 -0.90 115.31 121.88 1u3a h LEU 134 Ca 0.06 -0.23 -0.01 0.00 0.08 0.00 0.00 57.88 57.78 1u3a h LEU 134 Cb 0.94 -0.18 0.00 0.00 1.08 0.00 0.00 40.66 42.51 1u3a h LEU 134 CO 0.09 0.88 -0.08 0.58 -1.08 0.00 0.00 178.44 178.83 1u3a h VAL 135 N 0.56 0.85 -0.85 1.22 2.07 -1.15 -0.97 116.25 117.99 1u3a h VAL 135 Ca 0.08 -0.07 0.05 0.00 0.82 0.00 0.00 66.70 67.57 1u3a h VAL 135 Cb 0.72 0.89 -0.06 0.00 -1.52 0.00 0.00 31.29 31.33 1u3a h VAL 135 CO 0.06 0.02 0.53 0.00 0.02 0.00 0.00 177.57 178.20 1u3a h ALA 136 N 0.55 1.14 -0.60 1.67 0.00 -1.27 -0.95 119.26 119.79 1u3a h ALA 136 Ca -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.85 1u3a h ALA 136 Cb 0.21 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 17.71 1u3a h ALA 136 CO 0.04 0.33 0.32 1.96 0.00 0.00 0.00 179.25 181.90 1u3a h GLN 137 N 1.01 0.85 -0.09 0.00 4.20 -1.06 0.17 115.11 120.18 1u3a h GLN 137 Ca 0.35 -0.10 -0.02 0.00 0.06 0.00 0.00 58.65 58.94 1u3a h GLN 137 Cb 0.09 -0.16 -0.00 0.00 0.30 0.00 0.00 27.48 27.70 1u3a h GLN 137 CO -0.14 0.65 -0.01 1.96 -0.67 0.00 0.00 178.83 180.62 1u3a h GLN 138 N 0.82 0.17 -0.32 1.46 4.20 -0.86 -1.10 115.11 119.48 1u3a h GLN 138 Ca 0.21 -0.06 0.04 0.00 0.06 0.00 0.00 58.65 58.90 1u3a h GLN 138 Cb 0.06 -0.01 -0.04 0.00 0.30 0.00 0.00 27.48 27.78 1u3a h GLN 138 CO -0.03 0.46 0.08 0.93 -0.67 0.00 0.00 178.83 179.60 1u3a h GLU 139 N -0.14 0.19 -0.45 1.46 5.08 -1.12 -2.82 114.58 116.78 1u3a h GLU 139 Ca 0.02 -0.01 -0.07 0.00 -1.00 0.00 0.00 59.36 58.30 1u3a h GLU 139 Cb 0.40 -0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.58 1u3a h GLU 139 CO 0.01 0.13 -0.02 -0.22 -1.00 0.00 0.00 179.01 177.90 1u3a h LYS 140 N 0.19 0.74 -0.16 2.33 3.64 -0.57 -2.31 116.57 120.45 1u3a h LYS 140 Ca 0.15 -0.20 -0.00 0.00 -1.27 0.00 0.00 60.65 59.32 1u3a h LYS 140 Cb 0.15 -0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 31.88 1u3a h LYS 140 CO -0.18 0.77 0.08 0.00 -2.27 0.00 0.00 179.45 177.85 1u3a h ALA 141 N 1.28 0.20 -0.74 5.00 0.00 -1.16 0.13 119.26 123.97 1u3a h ALA 141 Ca 0.13 -0.07 -0.05 0.00 0.00 0.00 0.00 54.91 54.93 1u3a h ALA 141 Cb 0.46 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.16 1u3a h ALA 141 CO 0.02 -0.25 0.28 0.00 0.00 0.00 0.00 179.25 179.31 1u3a h ALA 142 N 0.96 1.10 -0.64 0.00 0.00 -1.42 -2.07 119.26 117.19 1u3a h ALA 142 Ca 0.05 -0.19 -0.09 0.00 0.00 0.00 0.00 54.91 54.68 1u3a h ALA 142 Cb 0.10 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 1u3a h ALA 142 CO -0.01 0.64 0.05 0.00 0.00 0.00 0.00 179.25 179.93 1u3a h ALA 143 N 1.23 0.88 -0.01 0.00 0.00 -1.23 -1.25 119.26 118.87 1u3a h ALA 143 Ca 0.25 -0.29 -0.10 0.00 0.00 0.00 0.00 54.91 54.77 1u3a h ALA 143 Cb 0.22 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 1u3a h ALA 143 CO -0.02 0.67 -0.45 -0.44 0.00 0.00 0.00 179.25 179.01 1u3a h ASP 144 N 1.01 0.03 -0.06 0.00 3.32 -0.56 -1.94 116.42 118.21 1u3a h ASP 144 Ca 0.19 -0.01 0.00 0.00 0.02 0.00 0.00 57.03 57.22 1u3a h ASP 144 Cb 0.51 -0.01 0.00 0.00 0.22 0.00 0.00 39.33 40.05 1u3a h ASP 144 CO 0.02 0.48 0.00 1.33 -1.72 0.00 0.00 179.24 179.36 1u3a n VAL 145 N -4.00 0.06 -3.77 -1.35 0.24 -0.82 -4.93 118.33 103.77 1u3a n VAL 145 Ca -0.02 -0.34 -0.29 0.00 -2.04 0.00 0.00 64.34 61.65 1u3a n VAL 145 Cb 0.48 0.68 0.02 0.00 -1.47 0.00 0.00 33.84 33.55 1u3a n VAL 145 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1u3a n GLN 146 N 0.47 -2.11 -1.98 7.34 6.02 -0.73 -4.87 117.38 121.53 1u3a n GLN 146 Ca 0.18 0.44 -0.42 0.00 -0.01 0.00 0.00 57.00 57.19 1u3a n GLN 146 Cb 0.41 -4.28 -0.03 0.00 1.02 0.00 0.00 30.24 27.36 1u3a n GLN 146 CO 0.00 0.00 0.00 -1.17 -1.01 0.00 0.00 177.06 174.88 1u3a s LEU 147 N -6.66 4.37 0.00 1.08 2.96 -0.50 -4.91 118.68 115.01 1u3a s LEU 147 Ca 0.30 2.57 0.04 0.00 -0.22 0.00 0.00 54.13 56.82 1u3a s LEU 147 Cb -0.11 -3.59 -0.03 0.00 0.50 0.00 0.00 46.19 42.95 1u3a s LEU 147 CO 0.87 -0.79 0.26 0.54 -1.32 0.00 0.00 176.35 175.91 1u3a n ARG 148 N 3.87 4.60 -3.61 1.98 5.12 -1.26 -4.99 116.66 122.37 1u3a n ARG 148 Ca 0.13 -0.13 -0.02 0.00 -1.93 0.00 0.00 57.85 55.90 1u3a n ARG 148 Cb 0.39 -0.77 -0.01 0.00 -1.16 0.00 0.00 32.46 30.91 1u3a n ARG 148 CO 0.00 0.00 0.00 0.20 -1.93 0.00 0.00 177.63 175.90 1u3a s GLY 149 N -1.24 -0.35 0.07 -0.13 0.00 -1.26 -5.16 107.32 99.24 1u3a s GLY 149 Ca 0.02 1.08 0.06 0.00 0.00 0.00 0.00 44.72 45.89 1u3a s GLY 149 CO 0.16 0.31 -0.17 -1.34 0.00 0.00 0.00 173.10 172.05 1u3a s VAL 150 N -2.51 1.39 0.70 1.40 -7.23 -1.26 -4.30 120.40 108.60 1u3a s VAL 150 Ca 0.11 -1.28 -0.11 0.00 -1.81 0.00 0.00 61.98 58.90 1u3a s VAL 150 Cb 0.02 -1.27 0.01 0.00 0.56 0.00 0.00 36.38 35.70 1u3a s VAL 150 CO -0.04 -0.04 1.06 -2.16 -0.31 0.00 0.00 175.10 173.62 1u3a s PRO 151 N -1.53 2.85 0.05 4.82 0.04 -1.26 -4.51 135.00 135.47 1u3a s PRO 151 Ca 0.03 0.99 -0.09 0.00 0.04 0.00 0.00 61.00 61.97 1u3a s PRO 151 Cb -0.09 -1.98 0.00 0.00 0.04 0.00 0.00 34.50 32.47 1u3a s PRO 151 CO 0.02 -1.17 0.19 0.00 0.04 0.00 0.00 177.00 176.08 1u3a s ALA 152 N -3.02 -0.30 -0.02 8.56 0.00 -1.14 -5.00 121.76 120.84 1u3a s ALA 152 Ca 0.58 -0.40 -0.00 0.00 0.00 0.00 0.00 51.96 52.14 1u3a s ALA 152 Cb -0.14 0.33 0.02 0.00 0.00 0.00 0.00 23.12 23.33 1u3a s ALA 152 CO 0.55 -0.40 0.04 1.41 0.00 0.00 0.00 175.76 177.36 1u3a s MET 153 N -2.94 -0.01 -0.02 0.00 1.75 -1.26 -1.57 119.30 115.24 1u3a s MET 153 Ca -0.02 0.17 0.05 0.00 -1.25 0.00 0.00 55.69 54.64 1u3a s MET 153 Cb 0.01 -0.18 -0.01 0.00 2.84 0.00 0.00 34.83 37.48 1u3a s MET 153 CO -0.06 -0.13 -0.19 -0.06 -0.65 0.00 0.00 175.02 173.93 1u3a s PHE 154 N 0.84 1.70 -0.24 4.11 0.40 0.60 -1.26 117.98 124.13 1u3a s PHE 154 Ca -0.07 -0.37 -0.06 0.00 -0.60 0.00 0.00 56.93 55.83 1u3a s PHE 154 Cb -0.10 -1.11 -0.02 0.00 0.51 0.00 0.00 43.02 42.30 1u3a s PHE 154 CO -0.03 -0.07 0.03 0.08 0.70 0.00 0.00 175.22 175.94 1u3a s VAL 155 N -0.32 4.06 -1.38 -0.44 1.01 0.42 -0.68 120.40 123.06 1u3a s VAL 155 Ca 0.04 -0.26 -0.07 0.00 0.00 0.00 0.00 61.98 61.69 1u3a s VAL 155 Cb -0.08 -2.88 0.05 0.00 0.00 0.00 0.00 36.38 33.46 1u3a s VAL 155 CO 0.00 0.37 0.53 0.59 0.00 0.00 0.00 175.10 176.60 1u3a n ASN 156 N 4.78 -4.64 -2.05 3.32 3.02 0.12 -1.42 115.26 118.39 1u3a n ASN 156 Ca -0.17 -0.34 -0.15 0.00 -0.03 0.00 0.00 54.58 53.89 1u3a n ASN 156 Cb 0.51 -3.80 -0.03 0.00 -0.61 0.00 0.00 39.78 35.86 1u3a n ASN 156 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1u3a n GLY 157 N -1.31 0.24 0.00 7.41 0.00 -1.26 -4.77 105.19 105.50 1u3a n GLY 157 Ca -0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.97 1u3a n GLY 157 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1u3a n LYS 158 N -2.55 0.43 -4.23 1.61 4.81 -0.51 -0.26 118.16 117.47 1u3a n LYS 158 Ca -0.17 0.00 -0.30 0.00 -0.87 0.00 0.00 58.31 56.97 1u3a n LYS 158 Cb 0.59 -0.64 -0.17 0.00 0.02 0.00 0.00 35.03 34.83 1u3a n LYS 158 CO 0.00 0.00 0.00 0.71 1.17 0.00 0.00 177.40 179.28 1u3a s TYR 159 N -1.27 2.17 -0.22 5.64 2.02 -1.02 -0.72 117.35 123.95 1u3a s TYR 159 Ca 0.00 -1.15 -0.11 0.00 -0.37 0.00 0.00 57.07 55.44 1u3a s TYR 159 Cb 0.00 -1.57 -0.05 0.00 -0.40 0.00 0.00 41.96 39.94 1u3a s TYR 159 CO 0.00 -0.61 0.16 -1.14 -1.57 0.00 0.00 175.55 172.39 1u3a s GLN 160 N 1.25 4.14 0.47 -0.62 0.74 0.21 -0.44 119.66 125.41 1u3a s GLN 160 Ca 0.00 -0.22 -0.23 0.00 0.05 0.00 0.00 55.36 54.96 1u3a s GLN 160 Cb -0.14 -3.48 -0.07 0.00 1.10 0.00 0.00 33.01 30.42 1u3a s GLN 160 CO -0.07 0.18 1.21 -0.51 -0.55 0.00 0.00 175.29 175.55 1u3a s LEU 161 N 0.71 4.00 -0.49 3.68 2.01 -0.39 -0.12 118.68 128.08 1u3a s LEU 161 Ca 0.08 2.42 0.03 0.00 0.01 0.00 0.00 54.13 56.67 1u3a s LEU 161 Cb -0.12 -4.22 0.15 0.00 0.01 0.00 0.00 46.19 42.01 1u3a s LEU 161 CO 0.01 -1.03 0.31 0.21 1.01 0.00 0.00 176.35 176.86 1u3a s ASN 162 N -1.23 3.45 0.53 2.29 2.47 0.15 -4.76 114.94 117.84 1u3a s ASN 162 Ca 0.64 -2.95 0.21 0.00 0.42 0.00 0.00 52.86 51.18 1u3a s ASN 162 Cb -0.32 -1.03 1.36 0.00 -1.45 0.00 0.00 41.25 39.81 1u3a s ASN 162 CO 0.38 -0.21 2.10 -0.65 -3.72 0.00 0.00 177.10 175.00 1u3a h PRO 163 N 6.26 0.00 0.00 0.43 0.11 -1.88 0.23 132.00 137.15 1u3a h PRO 163 Ca 0.08 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.19 1u3a h PRO 163 Cb 0.89 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.00 1u3a h PRO 163 CO 0.51 0.00 0.00 0.00 -0.21 0.00 0.00 178.00 178.30 1u3a n GLN 164 N -4.41 0.01 -0.21 1.05 0.00 -1.26 -2.19 117.38 110.36 1u3a n GLN 164 Ca 0.02 0.27 0.11 0.00 0.00 0.00 0.00 57.00 57.40 1u3a n GLN 164 Cb 0.29 -1.50 0.27 0.00 0.00 0.00 0.00 30.24 29.30 1u3a n GLN 164 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 1u3a n GLY 165 N -0.17 1.46 3.49 2.61 0.00 0.07 -4.94 105.19 107.70 1u3a n GLY 165 Ca 0.03 -0.64 -0.24 0.00 0.00 0.00 0.00 46.02 45.17 1u3a n GLY 165 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1u3a s MET 166 N -1.44 1.74 -0.47 1.61 -1.94 -0.93 -4.16 119.30 113.70 1u3a s MET 166 Ca 0.38 -1.74 -0.28 0.00 -1.71 0.00 0.00 55.69 52.34 1u3a s MET 166 Cb 0.21 -1.81 -0.02 0.00 2.01 0.00 0.00 34.83 35.23 1u3a s MET 166 CO 0.29 0.33 1.80 0.34 -0.01 0.00 0.00 175.02 177.77 1u3a s ASP 167 N -3.53 5.63 0.00 3.03 -1.08 -1.26 -4.85 116.67 114.62 1u3a s ASP 167 Ca 0.30 0.82 0.22 0.00 -0.52 0.00 0.00 52.55 53.37 1u3a s ASP 167 Cb -0.05 -2.53 -0.12 0.00 -1.46 0.00 0.00 42.92 38.76 1u3a s ASP 167 CO 0.15 -2.00 0.96 0.35 0.52 0.00 0.00 175.17 175.15 1u3a n THR 168 N 7.30 0.01 -0.18 1.71 -2.24 -1.26 -3.44 114.28 116.18 1u3a n THR 168 Ca 0.21 -0.03 0.01 0.00 -2.27 0.00 0.00 64.05 61.97 1u3a n THR 168 Cb 0.49 0.81 0.27 0.00 -2.10 0.00 0.00 70.33 69.80 1u3a n THR 168 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1u3a h SER 169 N 0.00 0.80 -4.06 3.42 4.64 -2.01 -3.42 113.55 112.92 1u3a h SER 169 Ca 0.00 -0.03 -0.69 0.00 -0.47 0.00 0.00 61.79 60.60 1u3a h SER 169 Cb 0.53 -0.20 -0.23 0.00 -0.31 0.00 0.00 62.40 62.19 1u3a h SER 169 CO 0.00 0.60 -0.81 0.21 -0.87 0.00 0.00 176.83 175.95 1u3a s ASN 170 N -6.42 3.71 0.05 4.97 3.84 -1.26 -5.05 114.94 114.77 1u3a s ASN 170 Ca -0.10 -0.42 -0.19 0.00 0.21 0.00 0.00 52.86 52.36 1u3a s ASN 170 Cb 0.18 -0.59 -0.14 0.00 -0.55 0.00 0.00 41.25 40.15 1u3a s ASN 170 CO 0.78 0.27 1.33 0.24 -2.79 0.00 0.00 177.10 176.93 1u3a h MET 171 N 4.73 0.47 -0.11 0.43 2.86 -1.91 -1.41 114.93 119.98 1u3a h MET 171 Ca -0.47 -0.27 0.03 0.00 -2.06 0.00 0.00 59.70 56.92 1u3a h MET 171 Cb 1.15 0.02 -0.03 0.00 0.06 0.00 0.00 31.60 32.80 1u3a h MET 171 CO 0.47 0.86 -0.06 -0.44 1.06 0.00 0.00 176.91 178.80 1u3a h ASP 172 N 0.11 -0.21 -0.51 1.22 5.19 -1.96 0.18 116.42 120.43 1u3a h ASP 172 Ca 0.02 0.05 -0.01 0.00 -0.62 0.00 0.00 57.03 56.47 1u3a h ASP 172 Cb 0.81 0.11 -0.02 0.00 0.18 0.00 0.00 39.33 40.41 1u3a h ASP 172 CO 0.06 -0.09 0.28 0.58 -3.12 0.00 0.00 179.24 176.95 1u3a h VAL 173 N -0.06 1.17 0.09 -1.35 2.07 -1.90 -2.67 116.25 113.60 1u3a h VAL 173 Ca 0.07 -0.44 0.02 0.00 0.82 0.00 0.00 66.70 67.16 1u3a h VAL 173 Cb 0.16 0.54 -0.03 0.00 -1.52 0.00 0.00 31.29 30.44 1u3a h VAL 173 CO -0.15 0.18 -0.20 0.15 0.02 0.00 0.00 177.57 177.57 1u3a h PHE 174 N 0.68 -0.53 -0.42 1.57 3.57 -0.91 -0.38 116.94 120.52 1u3a h PHE 174 Ca 0.18 0.01 -0.11 0.00 3.53 0.00 0.00 57.97 61.58 1u3a h PHE 174 Cb 0.05 0.22 -0.02 0.00 2.79 0.00 0.00 35.95 38.99 1u3a h PHE 174 CO -0.02 -0.29 -0.19 0.28 -2.23 0.00 0.00 178.31 175.87 1u3a h VAL 175 N -0.37 1.27 -0.24 1.41 2.07 -0.98 0.23 116.25 119.63 1u3a h VAL 175 Ca 0.03 -1.29 -0.15 0.00 0.82 0.00 0.00 66.70 66.11 1u3a h VAL 175 Cb 0.40 1.15 0.00 0.00 -1.52 0.00 0.00 31.29 31.32 1u3a h VAL 175 CO -0.12 0.44 -0.43 0.06 0.02 0.00 0.00 177.57 177.53 1u3a h GLN 176 N 0.71 0.72 -0.90 1.57 -0.00 -1.42 0.17 115.11 115.97 1u3a h GLN 176 Ca 0.10 -0.45 0.11 0.00 -0.00 0.00 0.00 58.65 58.41 1u3a h GLN 176 Cb 0.70 0.05 -0.08 0.00 -0.00 0.00 0.00 27.48 28.15 1u3a h GLN 176 CO 0.05 1.07 0.53 0.37 -0.00 0.00 0.00 178.83 180.85 1u3a h GLN 177 N 0.44 0.83 0.60 0.06 4.15 -0.79 -0.94 115.11 119.47 1u3a h GLN 177 Ca 0.01 -0.05 -0.03 0.00 0.77 0.00 0.00 58.65 59.36 1u3a h GLN 177 Cb 1.03 -0.19 0.01 0.00 0.21 0.00 0.00 27.48 28.54 1u3a h GLN 177 CO 0.10 0.55 -0.29 -0.92 -1.93 0.00 0.00 178.83 176.34 1u3a h TYR 178 N 0.86 -0.75 -0.84 3.99 5.03 -0.60 -1.44 116.97 123.21 1u3a h TYR 178 Ca 0.44 -0.02 0.21 0.00 2.58 0.00 0.00 58.73 61.95 1u3a h TYR 178 Cb 0.43 0.25 -0.14 0.00 1.55 0.00 0.00 36.73 38.82 1u3a h TYR 178 CO -0.04 -0.46 0.13 0.00 -1.32 0.00 0.00 178.16 176.47 1u3a h ALA 179 N -1.47 1.08 -0.19 1.82 0.00 -0.67 -1.09 119.26 118.74 1u3a h ALA 179 Ca -0.08 0.24 -0.09 0.00 0.00 0.00 0.00 54.91 54.98 1u3a h ALA 179 Cb 0.62 0.38 -0.01 0.00 0.00 0.00 0.00 17.79 18.77 1u3a h ALA 179 CO 0.14 -0.46 -0.27 -0.44 0.00 0.00 0.00 179.25 178.22 1u3a h ASP 180 N 0.16 0.37 -0.50 0.00 3.32 -1.14 -1.41 116.42 117.22 1u3a h ASP 180 Ca 0.50 -0.12 -0.10 0.00 0.02 0.00 0.00 57.03 57.33 1u3a h ASP 180 Cb 0.97 -0.10 -0.02 0.00 0.22 0.00 0.00 39.33 40.41 1u3a h ASP 180 CO -0.68 0.64 -0.10 0.74 -1.72 0.00 0.00 179.24 178.12 1u3a h THR 181 N 0.33 1.27 -0.10 0.35 2.02 -0.11 0.73 112.91 117.40 1u3a h THR 181 Ca 0.05 -1.23 0.02 0.00 0.77 0.00 0.00 66.41 66.02 1u3a h THR 181 Cb 0.65 1.04 -0.02 0.00 -1.74 0.00 0.00 68.15 68.08 1u3a h THR 181 CO 0.05 0.43 -0.03 0.58 0.37 0.00 0.00 175.52 176.92 1u3a h VAL 182 N 0.80 0.90 -0.30 3.16 2.07 -0.73 -0.04 116.25 122.11 1u3a h VAL 182 Ca 0.13 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.65 1u3a h VAL 182 Cb 0.65 0.90 -0.01 0.00 -1.52 0.00 0.00 31.29 31.30 1u3a h VAL 182 CO 0.04 0.00 0.19 0.11 0.02 0.00 0.00 177.57 177.93 1u3a h LYS 183 N -0.00 0.40 -0.60 1.57 1.57 -1.06 0.48 116.57 118.93 1u3a h LYS 183 Ca 0.05 -0.03 0.07 0.00 -1.87 0.00 0.00 60.65 58.86 1u3a h LYS 183 Cb 0.07 -0.09 -0.06 0.00 0.08 0.00 0.00 32.23 32.24 1u3a h LYS 183 CO -0.10 0.29 0.29 -0.92 -0.57 0.00 0.00 179.45 178.43 1u3a h TYR 184 N 0.39 0.51 -0.45 -1.35 3.20 -0.65 -2.32 116.97 116.30 1u3a h TYR 184 Ca 0.11 0.03 -0.09 0.00 3.14 0.00 0.00 58.73 61.91 1u3a h TYR 184 Cb -0.01 -0.14 -0.01 0.00 1.54 0.00 0.00 36.73 38.10 1u3a h TYR 184 CO -0.05 0.21 -0.08 -0.07 -1.64 0.00 0.00 178.16 176.54 1u3a h LEU 185 N 0.53 0.84 -0.71 2.82 4.07 -0.65 -2.75 115.31 119.46 1u3a h LEU 185 Ca 0.28 -0.35 0.00 0.00 0.08 0.00 0.00 57.88 57.89 1u3a h LEU 185 Cb 0.25 -0.23 0.00 0.00 1.08 0.00 0.00 40.66 41.76 1u3a h LEU 185 CO -0.22 0.99 0.20 -1.54 -1.08 0.00 0.00 178.44 176.80 1u3a n SER 186 N -4.30 0.28 -0.08 -0.43 3.41 0.13 -1.95 113.62 110.68 1u3a n SER 186 Ca -0.00 0.53 -0.06 0.00 -0.26 0.00 0.00 58.87 59.08 1u3a n SER 186 Cb 0.36 -0.52 -0.02 0.00 -0.26 0.00 0.00 64.21 63.77 1u3a n SER 186 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1u3a n GLU 187 N -1.88 0.47 0.00 4.33 -0.58 -1.06 -5.09 120.64 116.84 1u3a n GLU 187 Ca -0.01 0.41 0.00 0.00 -0.42 0.00 0.00 57.16 57.14 1u3a n GLU 187 Cb 0.22 -1.59 0.00 0.00 -0.57 0.00 0.00 31.44 29.50 1u3a n GLU 187 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28