#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1u3a n TYR 3 N 0.00 0.00 -1.24 3.69 4.02 -1.26 -4.96 117.16 117.41 1u3a n TYR 3 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.89 1u3a n TYR 3 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.32 1u3a n TYR 3 CO 0.00 0.00 0.00 -0.85 -1.01 0.00 0.00 176.86 175.00 1u3a n GLU 4 N 0.00 -2.94 -1.75 -0.72 0.00 -1.26 -4.56 120.64 109.41 1u3a n GLU 4 Ca 0.00 2.26 -0.42 0.00 0.00 0.00 0.00 57.16 59.00 1u3a n GLU 4 Cb 0.00 -2.26 -0.01 0.00 0.00 0.00 0.00 31.44 29.17 1u3a n GLU 4 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.13 173.66 1u3a n ASP 5 N 0.75 3.74 0.00 -1.84 2.03 -1.26 -2.58 116.55 117.39 1u3a n ASP 5 Ca 0.00 1.19 0.00 0.00 0.52 0.00 0.00 54.79 56.50 1u3a n ASP 5 Cb 0.00 -1.60 0.00 0.00 -0.72 0.00 0.00 41.12 38.80 1u3a n ASP 5 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1u3a n GLY 6 N 1.32 3.30 0.00 0.27 0.00 0.65 -4.93 105.19 105.80 1u3a n GLY 6 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.07 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 -1.59 0.00 0.00 1.61 -0.00 -1.07 -4.79 118.16 112.32 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 -0.11 0.49 0.00 -0.00 0.00 0.00 35.03 35.41 1u3a n LYS 7 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1u3a n GLN 8 N -0.60 0.34 -3.76 -1.58 0.00 -1.26 -3.60 117.38 106.92 1u3a n GLN 8 Ca 0.00 -0.13 -0.06 0.00 0.00 0.00 0.00 57.00 56.81 1u3a n GLN 8 Cb 0.00 -1.50 -0.02 0.00 0.00 0.00 0.00 30.24 28.73 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 -2.75 -0.21 0.09 2.61 1.13 -1.26 -1.31 117.35 115.65 1u3a s TYR 9 Ca 0.20 -0.15 0.03 0.00 -1.41 0.00 0.00 57.07 55.74 1u3a s TYR 9 Cb 0.19 0.66 -0.03 0.00 -1.10 0.00 0.00 41.96 41.67 1u3a s TYR 9 CO 0.56 -1.01 -0.10 0.95 -2.51 0.00 0.00 175.55 173.44 1u3a s THR 10 N -3.62 0.88 -0.22 -3.49 -4.23 0.44 -0.26 115.64 105.15 1u3a s THR 10 Ca 0.10 -1.58 -0.11 0.00 -1.18 0.00 0.00 61.69 58.92 1u3a s THR 10 Cb -0.03 -1.28 -0.05 0.00 1.34 0.00 0.00 72.50 72.47 1u3a s THR 10 CO 0.02 -0.55 0.17 -0.89 -0.54 0.00 0.00 174.62 172.84 1u3a s THR 11 N -2.36 5.37 0.22 3.99 2.01 -1.26 0.12 115.64 123.73 1u3a s THR 11 Ca 0.04 0.23 -0.31 0.00 0.31 0.00 0.00 61.69 61.96 1u3a s THR 11 Cb -0.03 -3.51 -0.11 0.00 0.01 0.00 0.00 72.50 68.86 1u3a s THR 11 CO -0.00 0.38 1.58 -0.76 -0.69 0.00 0.00 174.62 175.12 1u3a s LEU 12 N 0.79 4.37 0.30 4.42 1.43 0.59 -4.88 118.68 125.69 1u3a s LEU 12 Ca 0.09 2.76 0.06 0.00 -1.03 0.00 0.00 54.13 56.01 1u3a s LEU 12 Cb -0.13 -3.61 0.47 0.00 0.03 0.00 0.00 46.19 42.95 1u3a s LEU 12 CO 0.02 -0.85 1.71 -0.33 0.23 0.00 0.00 176.35 177.14 1u3a h GLU 13 N 5.93 0.27 -4.18 1.70 5.08 -1.96 -3.36 114.58 118.04 1u3a h GLU 13 Ca -0.45 -0.12 -0.61 0.00 -1.00 0.00 0.00 59.36 57.18 1u3a h GLU 13 Cb 1.21 -0.01 -0.39 0.00 0.50 0.00 0.00 28.75 30.06 1u3a h GLU 13 CO 0.86 0.61 -0.76 -1.59 -1.00 0.00 0.00 179.01 177.14 1u3a s LYS 14 N -4.21 1.29 0.43 2.33 -2.85 -1.26 -5.12 119.74 110.34 1u3a s LYS 14 Ca -0.05 -1.23 -0.25 0.00 -1.00 0.00 0.00 55.97 53.44 1u3a s LYS 14 Cb 0.13 -2.56 -0.08 0.00 -2.06 0.00 0.00 37.83 33.26 1u3a s LYS 14 CO 0.77 -0.80 1.31 -1.25 0.10 0.00 0.00 175.35 175.47 1u3a s PRO 15 N 1.34 3.85 -0.45 1.78 0.04 -1.26 -4.95 135.00 135.36 1u3a s PRO 15 Ca 0.03 2.15 -0.23 0.00 0.04 0.00 0.00 61.00 62.99 1u3a s PRO 15 Cb -0.18 -2.67 0.02 0.00 0.04 0.00 0.00 34.50 31.71 1u3a s PRO 15 CO -0.12 -0.59 0.80 0.08 0.04 0.00 0.00 177.00 177.21 1u3a s VAL 16 N -1.29 4.63 0.14 -0.36 1.01 0.12 -5.01 120.40 119.64 1u3a s VAL 16 Ca 0.59 0.50 -0.30 0.00 0.00 0.00 0.00 61.98 62.77 1u3a s VAL 16 Cb -0.38 -4.33 -0.07 0.00 0.00 0.00 0.00 36.38 31.61 1u3a s VAL 16 CO 0.48 -0.71 1.03 0.00 0.00 0.00 0.00 175.10 175.90 1u3a s ALA 17 N 3.33 3.31 -0.43 5.51 0.00 -1.26 -3.58 121.76 128.65 1u3a s ALA 17 Ca 0.31 0.70 0.00 0.00 0.00 0.00 0.00 51.96 52.96 1u3a s ALA 17 Cb -0.12 -3.32 0.00 0.00 0.00 0.00 0.00 23.12 19.68 1u3a s ALA 17 CO 0.23 -0.12 0.00 0.41 0.00 0.00 0.00 175.76 176.28 1u3a n GLY 18 N 2.18 0.69 3.81 0.00 0.00 -1.26 -5.06 105.19 105.56 1u3a n GLY 18 Ca 0.03 -0.82 -0.32 0.00 0.00 0.00 0.00 46.02 44.90 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 -2.14 2.77 0.81 4.61 0.00 -1.23 -5.01 121.76 121.56 1u3a s ALA 19 Ca 0.00 0.26 -0.14 0.00 0.00 0.00 0.00 51.96 52.08 1u3a s ALA 19 Cb 0.00 -3.20 0.03 0.00 0.00 0.00 0.00 23.12 19.95 1u3a s ALA 19 CO 0.00 -0.87 0.80 -2.30 0.00 0.00 0.00 175.76 173.39 1u3a n PRO 20 N -2.34 0.14 -0.23 0.00 -0.02 -1.26 -4.68 135.00 126.61 1u3a n PRO 20 Ca 0.08 0.11 -0.07 0.00 -2.02 0.00 0.00 63.50 61.59 1u3a n PRO 20 Cb 0.53 -2.10 0.04 0.00 -0.02 0.00 0.00 33.50 31.94 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 -0.84 0.94 -4.23 -0.52 4.15 -1.92 -3.33 115.11 109.36 1u3a h GLN 21 Ca -0.45 -0.17 -0.52 0.00 0.77 0.00 0.00 58.65 58.28 1u3a h GLN 21 Cb 1.31 -0.16 -0.36 0.00 0.21 0.00 0.00 27.48 28.48 1u3a h GLN 21 CO 0.42 0.79 -0.80 0.08 -1.93 0.00 0.00 178.83 177.39 1u3a s VAL 22 N -5.58 0.99 -0.16 2.39 1.01 -1.20 -0.93 120.40 116.92 1u3a s VAL 22 Ca -0.13 -0.28 -0.00 0.00 0.00 0.00 0.00 61.98 61.56 1u3a s VAL 22 Cb 0.13 -1.00 0.04 0.00 0.00 0.00 0.00 36.38 35.55 1u3a s VAL 22 CO 0.80 0.36 -0.05 -0.22 0.00 0.00 0.00 175.10 175.98 1u3a s LEU 23 N 1.56 1.59 -0.10 3.92 0.20 0.13 -0.57 118.68 125.41 1u3a s LEU 23 Ca 0.02 -0.65 -0.02 0.00 0.69 0.00 0.00 54.13 54.17 1u3a s LEU 23 Cb -0.13 -0.91 -0.03 0.00 -0.43 0.00 0.00 46.19 44.69 1u3a s LEU 23 CO -0.06 -0.18 0.01 -0.70 -0.29 0.00 0.00 176.35 175.12 1u3a s GLU 24 N 1.64 3.12 -0.00 1.98 2.12 0.33 -0.46 118.70 127.43 1u3a s GLU 24 Ca 0.01 -0.41 0.04 0.00 0.36 0.00 0.00 54.97 54.97 1u3a s GLU 24 Cb -0.15 -2.84 -0.03 0.00 0.26 0.00 0.00 34.13 31.37 1u3a s GLU 24 CO -0.08 0.63 -0.10 -0.06 -0.54 0.00 0.00 175.26 175.11 1u3a s PHE 25 N -0.69 2.79 0.24 5.30 0.08 -0.07 -0.37 117.98 125.25 1u3a s PHE 25 Ca 0.11 -0.10 -0.10 0.00 0.12 0.00 0.00 56.93 56.96 1u3a s PHE 25 Cb -0.12 -1.59 -0.01 0.00 -0.57 0.00 0.00 43.02 40.73 1u3a s PHE 25 CO 0.02 0.31 0.39 -0.59 -0.10 0.00 0.00 175.22 175.26 1u3a s PHE 26 N -0.92 0.57 -0.00 0.36 -0.71 -0.63 -3.36 117.98 113.29 1u3a s PHE 26 Ca 0.15 -0.90 0.00 0.00 -1.04 0.00 0.00 56.93 55.15 1u3a s PHE 26 Cb -0.11 -0.00 0.00 0.00 -1.21 0.00 0.00 43.02 41.70 1u3a s PHE 26 CO 0.05 -0.91 -0.01 0.45 -1.34 0.00 0.00 175.22 173.47 1u3a s SER 27 N -3.06 0.16 0.43 1.98 0.15 -1.25 -0.94 113.70 111.16 1u3a s SER 27 Ca 0.27 -0.02 0.29 0.00 0.70 0.00 0.00 55.95 57.19 1u3a s SER 27 Cb 0.01 -0.04 1.51 0.00 -1.71 0.00 0.00 66.02 65.79 1u3a s SER 27 CO 0.10 -0.01 1.89 -0.26 1.20 0.00 0.00 173.24 176.16 1u3a h PHE 28 N 6.31 0.00 0.00 3.44 0.04 -1.96 -3.17 116.94 121.60 1u3a h PHE 28 Ca -0.28 0.00 -0.14 0.00 2.80 0.00 0.00 57.97 60.35 1u3a h PHE 28 Cb 1.19 0.00 -0.02 0.00 2.20 0.00 0.00 35.95 39.32 1u3a h PHE 28 CO 0.43 0.00 -1.38 1.19 -0.60 0.00 0.00 178.31 177.95 1u3a n PHE 29 N -2.55 0.94 -3.63 -0.55 3.72 -1.26 -4.73 117.46 109.41 1u3a n PHE 29 Ca -0.01 0.31 -0.13 0.00 -0.05 0.00 0.00 57.45 57.57 1u3a n PHE 29 Cb 0.10 -1.05 -0.07 0.00 -0.94 0.00 0.00 39.48 37.51 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 2.87 -1.18 -2.83 0.00 -0.04 -1.26 -3.94 135.00 128.62 1u3a n PRO 31 Ca -0.15 -0.89 -0.20 0.00 -0.04 0.00 0.00 63.50 62.23 1u3a n PRO 31 Cb 0.55 -0.68 0.02 0.00 -0.04 0.00 0.00 33.50 33.36 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 -2.16 2.90 0.00 0.54 3.76 -1.26 -4.43 115.29 114.64 1u3a s HIS 32 Ca 0.34 -0.11 0.00 0.00 -0.15 0.00 0.00 55.06 55.14 1u3a s HIS 32 Cb -0.02 -2.56 0.00 0.00 1.11 0.00 0.00 32.58 31.12 1u3a s HIS 32 CO 0.25 -0.64 0.00 0.00 -0.85 0.00 0.00 174.74 173.50 1u3a n ALA 33 N -2.13 0.00 -0.13 -1.40 0.00 -1.26 -0.75 120.51 114.84 1u3a n ALA 33 Ca 0.07 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.46 1u3a n ALA 33 Cb 0.59 0.00 0.02 0.00 0.00 0.00 0.00 19.45 20.06 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 -0.26 -0.09 0.00 3.20 -2.00 -0.51 116.97 117.32 1u3a h TYR 34 Ca 0.00 0.04 -0.10 0.00 3.14 0.00 0.00 58.73 61.81 1u3a h TYR 34 Cb 0.00 0.18 -0.01 0.00 1.54 0.00 0.00 36.73 38.44 1u3a h TYR 34 CO 0.00 -0.20 -0.39 1.96 -1.64 0.00 0.00 178.16 177.89 1u3a h GLN 35 N -0.01 0.19 -0.24 1.82 4.20 -1.46 -1.61 115.11 118.00 1u3a h GLN 35 Ca 0.21 -0.09 -0.06 0.00 0.06 0.00 0.00 58.65 58.77 1u3a h GLN 35 Cb 0.33 -0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.10 1u3a h GLN 35 CO -0.45 0.56 -0.10 0.35 -0.67 0.00 0.00 178.83 178.52 1u3a h PHE 36 N 0.16 0.57 -0.93 2.96 3.57 0.06 -2.48 116.94 120.86 1u3a h PHE 36 Ca 0.02 -0.14 0.04 0.00 3.53 0.00 0.00 57.97 61.42 1u3a h PHE 36 Cb 0.77 -0.13 -0.06 0.00 2.79 0.00 0.00 35.95 39.32 1u3a h PHE 36 CO 0.01 0.75 0.61 0.93 -2.23 0.00 0.00 178.31 178.38 1u3a h GLU 37 N 0.23 1.11 -0.53 1.11 5.08 -1.02 -2.23 114.58 118.32 1u3a h GLU 37 Ca 0.06 -0.07 -0.03 0.00 -1.00 0.00 0.00 59.36 58.32 1u3a h GLU 37 Cb 0.59 -0.25 -0.02 0.00 0.50 0.00 0.00 28.75 29.57 1u3a h GLU 37 CO 0.03 0.73 0.23 1.49 -1.00 0.00 0.00 179.01 180.50 1u3a h GLU 38 N 1.14 0.78 -0.31 2.33 4.81 -1.26 -2.07 114.58 120.01 1u3a h GLU 38 Ca 0.38 -0.13 -0.06 0.00 -0.13 0.00 0.00 59.36 59.42 1u3a h GLU 38 Cb 0.06 -0.13 -0.02 0.00 0.63 0.00 0.00 28.75 29.29 1u3a h GLU 38 CO -0.12 0.67 -0.08 0.28 -0.73 0.00 0.00 179.01 179.03 1u3a h VAL 39 N 0.71 1.22 -0.60 0.32 2.07 -1.06 -2.49 116.25 116.42 1u3a h VAL 39 Ca 0.18 -0.92 -0.04 0.00 0.82 0.00 0.00 66.70 66.74 1u3a h VAL 39 Cb 0.17 1.07 -0.03 0.00 -1.52 0.00 0.00 31.29 30.98 1u3a h VAL 39 CO -0.02 0.31 0.22 0.25 0.02 0.00 0.00 177.57 178.34 1u3a h LEU 40 N 0.47 0.85 -0.48 2.57 5.85 -0.90 0.33 115.31 124.01 1u3a h LEU 40 Ca 0.09 -0.19 -0.13 0.00 0.84 0.00 0.00 57.88 58.50 1u3a h LEU 40 Cb 0.43 -0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.22 1u3a h LEU 40 CO 0.02 0.81 -0.19 0.45 -0.34 0.00 0.00 178.44 179.19 1u3a h HIS 41 N 0.84 1.11 -0.62 1.25 3.86 -1.24 -1.17 115.15 119.18 1u3a h HIS 41 Ca 0.20 -0.26 -0.08 0.00 -1.16 0.00 0.00 60.37 59.06 1u3a h HIS 41 Cb 0.24 -0.26 -0.02 0.00 1.06 0.00 0.00 27.41 28.43 1u3a h HIS 41 CO 0.01 1.08 0.08 0.82 0.86 0.00 0.00 177.93 180.78 1u3a h ILE 42 N 0.83 1.26 -0.74 2.45 5.03 -1.11 -2.30 117.51 122.93 1u3a h ILE 42 Ca 0.11 -1.04 -0.02 0.00 -0.12 0.00 0.00 64.86 63.79 1u3a h ILE 42 Cb 0.76 0.72 -0.03 0.00 -3.03 0.00 0.00 36.82 35.24 1u3a h ILE 42 CO 0.06 0.39 0.38 -1.28 -0.68 0.00 0.00 178.15 177.02 1u3a h SER 43 N 0.95 0.95 -0.77 1.72 0.87 -0.68 0.29 113.55 116.88 1u3a h SER 43 Ca 0.19 -0.11 0.00 0.00 -1.23 0.00 0.00 61.79 60.63 1u3a h SER 43 Cb 0.46 -0.24 -0.04 0.00 -0.44 0.00 0.00 62.40 62.14 1u3a h SER 43 CO 0.02 0.79 0.49 0.44 -0.53 0.00 0.00 176.83 178.04 1u3a h ASP 44 N 1.03 0.91 0.49 6.23 3.32 -0.94 -0.24 116.42 127.23 1u3a h ASP 44 Ca 0.26 -0.04 -0.19 0.00 0.02 0.00 0.00 57.03 57.08 1u3a h ASP 44 Cb 0.08 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.39 1u3a h ASP 44 CO -0.04 0.68 -0.82 0.78 -1.72 0.00 0.00 179.24 178.12 1u3a h ASN 45 N 1.05 0.30 -0.41 6.45 2.35 -1.11 -0.60 115.58 123.61 1u3a h ASN 45 Ca 0.28 -0.23 0.03 0.00 -0.55 0.00 0.00 56.30 55.83 1u3a h ASN 45 Cb -0.09 -0.09 -0.03 0.00 0.05 0.00 0.00 38.32 38.16 1u3a h ASN 45 CO -0.06 1.00 0.22 0.58 -1.65 0.00 0.00 177.43 177.52 1u3a h VAL 46 N 0.14 1.01 0.42 2.81 2.07 -0.44 -2.27 116.25 119.99 1u3a h VAL 46 Ca -0.04 -0.15 -0.02 0.00 0.82 0.00 0.00 66.70 67.31 1u3a h VAL 46 Cb 1.43 0.52 0.00 0.00 -1.52 0.00 0.00 31.29 31.72 1u3a h VAL 46 CO 0.13 0.08 -0.20 0.50 0.02 0.00 0.00 177.57 178.10 1u3a h LYS 47 N 0.45 -0.54 -0.73 1.57 3.64 -0.49 -2.91 116.57 117.56 1u3a h LYS 47 Ca 0.17 0.04 0.15 0.00 -1.27 0.00 0.00 60.65 59.74 1u3a h LYS 47 Cb 0.05 0.12 -0.10 0.00 -0.41 0.00 0.00 32.23 31.89 1u3a h LYS 47 CO -0.10 -0.32 0.22 0.87 -2.27 0.00 0.00 179.45 177.85 1u3a h LYS 48 N -0.63 0.32 -0.84 1.90 1.57 -1.05 -3.00 116.57 114.83 1u3a h LYS 48 Ca -0.06 -0.02 -0.16 0.00 -1.87 0.00 0.00 60.65 58.54 1u3a h LYS 48 Cb 0.47 -0.07 -0.10 0.00 0.08 0.00 0.00 32.23 32.61 1u3a h LYS 48 CO 0.09 0.21 0.20 1.17 -0.57 0.00 0.00 179.45 180.56 1u3a n LYS 49 N -5.10 2.84 -3.79 3.15 4.81 -0.86 -4.93 118.16 114.27 1u3a n LYS 49 Ca 0.14 -2.10 -0.25 0.00 -0.87 0.00 0.00 58.31 55.22 1u3a n LYS 49 Cb 0.44 -1.92 -0.03 0.00 0.02 0.00 0.00 35.03 33.54 1u3a n LYS 49 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 1u3a s LEU 50 N -2.04 4.26 0.00 3.14 1.43 -1.14 -4.78 118.68 119.55 1u3a s LEU 50 Ca 0.38 0.27 0.00 0.00 -1.03 0.00 0.00 54.13 53.75 1u3a s LEU 50 Cb 0.30 -3.05 0.00 0.00 0.03 0.00 0.00 46.19 43.48 1u3a s LEU 50 CO 0.09 -0.04 0.00 -2.65 0.23 0.00 0.00 176.35 173.98 1u3a n PRO 51 N -0.87 2.28 0.00 1.29 -0.02 -1.26 -4.93 135.00 131.49 1u3a n PRO 51 Ca -0.06 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.42 1u3a n PRO 51 Cb 0.55 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.03 1u3a n PRO 51 CO 0.00 0.00 0.00 -0.85 1.98 0.00 0.00 175.50 176.63 1u3a n GLU 52 N 0.00 0.00 -0.45 -0.52 -0.00 -1.26 -4.36 120.64 114.05 1u3a n GLU 52 Ca 0.00 0.00 -0.08 0.00 -0.00 0.00 0.00 57.16 57.08 1u3a n GLU 52 Cb 0.00 0.00 0.05 0.00 -0.00 0.00 0.00 31.44 31.49 1u3a n GLU 52 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1u3a n GLY 53 N 0.70 2.92 3.61 -1.84 0.00 -1.26 -4.85 105.19 104.47 1u3a n GLY 53 Ca 0.00 -0.41 -0.43 0.00 0.00 0.00 0.00 46.02 45.18 1u3a n GLY 53 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1u3a s VAL 54 N -1.14 4.49 0.00 1.61 1.01 -1.26 -5.02 120.40 120.10 1u3a s VAL 54 Ca 0.19 1.28 -0.13 0.00 0.00 0.00 0.00 61.98 63.31 1u3a s VAL 54 Cb 0.16 -4.41 -0.06 0.00 0.00 0.00 0.00 36.38 32.07 1u3a s VAL 54 CO 0.03 -0.63 0.38 -0.75 0.00 0.00 0.00 175.10 174.13 1u3a s LYS 55 N 3.71 3.85 -0.20 2.72 2.47 -1.26 -4.78 119.74 126.25 1u3a s LYS 55 Ca 0.41 0.32 -0.09 0.00 -1.56 0.00 0.00 55.97 55.05 1u3a s LYS 55 Cb -0.11 -3.18 -0.05 0.00 -1.46 0.00 0.00 37.83 33.03 1u3a s LYS 55 CO 0.21 0.68 0.12 1.41 0.16 0.00 0.00 175.35 177.92 1u3a s MET 56 N -1.22 4.12 -0.07 4.03 -2.45 -1.26 -3.24 119.30 119.21 1u3a s MET 56 Ca 0.24 -0.26 0.05 0.00 -1.25 0.00 0.00 55.69 54.48 1u3a s MET 56 Cb -0.16 -3.38 -0.01 0.00 1.25 0.00 0.00 34.83 32.53 1u3a s MET 56 CO 0.13 0.27 -0.23 0.99 1.05 0.00 0.00 175.02 177.23 1u3a s THR 57 N 0.44 2.22 -0.16 10.11 2.01 0.27 -5.03 115.64 125.50 1u3a s THR 57 Ca 0.07 -1.00 0.01 0.00 0.31 0.00 0.00 61.69 61.08 1u3a s THR 57 Cb -0.12 -1.83 0.00 0.00 0.01 0.00 0.00 72.50 70.57 1u3a s THR 57 CO -0.01 0.57 -0.17 -0.75 -0.69 0.00 0.00 174.62 173.56 1u3a s LYS 58 N -0.06 3.13 0.04 4.92 2.20 -1.26 -0.52 119.74 128.19 1u3a s LYS 58 Ca -0.06 -0.79 0.05 0.00 -0.36 0.00 0.00 55.97 54.81 1u3a s LYS 58 Cb -0.14 -2.58 -0.03 0.00 -1.51 0.00 0.00 37.83 33.56 1u3a s LYS 58 CO 0.05 -0.04 -0.10 0.71 -0.36 0.00 0.00 175.35 175.61 1u3a s TYR 59 N 0.92 2.78 0.05 4.03 2.02 0.50 -4.96 117.35 122.68 1u3a s TYR 59 Ca -0.04 -0.12 -0.10 0.00 -0.37 0.00 0.00 57.07 56.44 1u3a s TYR 59 Cb -0.15 -1.54 -0.06 0.00 -0.40 0.00 0.00 41.96 39.82 1u3a s TYR 59 CO -0.03 0.35 0.38 -1.58 -1.57 0.00 0.00 175.55 173.11 1u3a s HIS 60 N -1.03 3.61 0.01 2.71 2.46 -1.26 -1.60 115.29 120.19 1u3a s HIS 60 Ca 0.18 0.80 0.04 0.00 0.47 0.00 0.00 55.06 56.54 1u3a s HIS 60 Cb -0.11 -2.16 -0.01 0.00 -0.13 0.00 0.00 32.58 30.17 1u3a s HIS 60 CO 0.08 0.56 -0.11 0.14 -2.47 0.00 0.00 174.74 172.94 1u3a s VAL 61 N -1.32 0.89 -0.70 0.89 -7.23 -0.12 -4.83 120.40 107.98 1u3a s VAL 61 Ca 0.30 -0.68 -0.15 0.00 -1.81 0.00 0.00 61.98 59.64 1u3a s VAL 61 Cb -0.14 -0.79 0.17 0.00 0.56 0.00 0.00 36.38 36.18 1u3a s VAL 61 CO 0.16 0.10 0.67 0.21 -0.31 0.00 0.00 175.10 175.94 1u3a s ASN 62 N -0.66 6.50 -0.37 4.85 2.47 -1.26 -4.50 114.94 121.96 1u3a s ASN 62 Ca 0.02 -2.24 -0.15 0.00 0.42 0.00 0.00 52.86 50.91 1u3a s ASN 62 Cb -0.06 -2.22 0.00 0.00 -1.45 0.00 0.00 41.25 37.52 1u3a s ASN 62 CO 0.00 -0.74 0.34 -0.36 -3.72 0.00 0.00 177.10 172.63 1u3a s PHE 63 N 0.98 3.21 -1.17 0.43 0.40 -1.26 -4.69 117.98 115.88 1u3a s PHE 63 Ca 0.12 -0.26 0.00 0.00 -0.60 0.00 0.00 56.93 56.19 1u3a s PHE 63 Cb -0.19 -2.67 0.00 0.00 0.51 0.00 0.00 43.02 40.68 1u3a s PHE 63 CO -0.03 -0.51 0.00 -1.33 0.70 0.00 0.00 175.22 174.04 1u3a n MET 64 N 5.33 -1.30 -0.07 0.44 2.81 -1.26 -4.87 117.12 118.20 1u3a n MET 64 Ca -0.10 0.85 0.12 0.00 -1.81 0.00 0.00 57.70 56.76 1u3a n MET 64 Cb 0.48 -5.05 0.32 0.00 -0.71 0.00 0.00 33.22 28.26 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 -0.57 0.71 6.63 3.03 0.00 -1.26 -5.03 105.19 108.70 1u3a n GLY 65 Ca -0.11 -0.56 0.00 0.00 0.00 0.00 0.00 46.02 45.35 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 1.28 2.20 0.27 -0.02 0.00 -1.26 -1.93 105.19 105.71 1u3a n GLY 66 Ca 0.17 -0.03 -0.07 0.00 0.00 0.00 0.00 46.02 46.09 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 0.00 0.81 -0.98 1.61 3.32 -2.00 -2.58 116.42 116.60 1u3a h ASP 67 Ca 0.00 -0.13 0.07 0.00 0.02 0.00 0.00 57.03 56.99 1u3a h ASP 67 Cb 0.00 -0.21 -0.07 0.00 0.22 0.00 0.00 39.33 39.27 1u3a h ASP 67 CO 0.00 0.71 0.62 0.25 -1.72 0.00 0.00 179.24 179.10 1u3a h LEU 68 N 0.85 0.98 -0.68 1.55 6.46 -1.86 -0.70 115.31 121.92 1u3a h LEU 68 Ca 0.21 0.02 -0.10 0.00 -0.12 0.00 0.00 57.88 57.89 1u3a h LEU 68 Cb 0.11 -0.19 -0.02 0.00 -0.73 0.00 0.00 40.66 39.84 1u3a h LEU 68 CO -0.03 0.61 -0.06 1.23 -0.62 0.00 0.00 178.44 179.57 1u3a h GLY 69 N 1.11 1.04 0.96 3.75 0.00 -1.15 0.36 103.07 109.14 1u3a h GLY 69 Ca 0.43 -0.79 0.01 0.00 0.00 0.00 0.00 47.33 46.99 1u3a h GLY 69 CO -0.19 0.72 0.28 1.70 0.00 0.00 0.00 176.54 179.05 1u3a h LYS 70 N 0.87 0.55 -0.18 4.80 3.64 -1.16 -0.50 116.57 124.59 1u3a h LYS 70 Ca 0.15 -0.03 -0.07 0.00 -1.27 0.00 0.00 60.65 59.43 1u3a h LYS 70 Cb 0.60 -0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 32.28 1u3a h LYS 70 CO 0.04 0.36 -0.19 -0.44 -2.27 0.00 0.00 179.45 176.95 1u3a h ASP 71 N 0.56 0.29 0.17 4.20 3.32 -0.88 -1.85 116.42 122.24 1u3a h ASP 71 Ca 0.17 -0.08 -0.15 0.00 0.02 0.00 0.00 57.03 56.99 1u3a h ASP 71 Cb -0.04 -0.08 -0.01 0.00 0.22 0.00 0.00 39.33 39.43 1u3a h ASP 71 CO -0.05 0.50 -0.54 -0.07 -1.72 0.00 0.00 179.24 177.36 1u3a h LEU 72 N 0.28 0.44 -0.79 1.55 3.38 -0.23 -0.98 115.31 118.96 1u3a h LEU 72 Ca 0.05 -0.23 -0.08 0.00 0.09 0.00 0.00 57.88 57.71 1u3a h LEU 72 Cb 0.51 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 41.11 1u3a h LEU 72 CO 0.03 0.90 0.07 0.74 0.09 0.00 0.00 178.44 180.27 1u3a h THR 73 N 0.31 1.26 -0.32 0.22 2.02 -0.79 0.13 112.91 115.74 1u3a h THR 73 Ca 0.01 -1.02 -0.15 0.00 0.77 0.00 0.00 66.41 66.02 1u3a h THR 73 Cb 1.05 0.71 -0.01 0.00 -1.74 0.00 0.00 68.15 68.16 1u3a h THR 73 CO 0.09 0.38 -0.40 -0.61 0.37 0.00 0.00 175.52 175.35 1u3a h GLN 74 N 0.93 0.76 -0.10 6.66 4.15 -1.22 -1.54 115.11 124.75 1u3a h GLN 74 Ca 0.18 -0.40 -0.12 0.00 0.77 0.00 0.00 58.65 59.08 1u3a h GLN 74 Cb 0.44 0.01 -0.01 0.00 0.21 0.00 0.00 27.48 28.13 1u3a h GLN 74 CO 0.01 1.02 -0.48 0.00 -1.93 0.00 0.00 178.83 177.46 1u3a h ALA 75 N 0.92 1.00 -0.58 3.38 0.00 -0.98 0.14 119.26 123.14 1u3a h ALA 75 Ca 0.05 -0.46 -0.11 0.00 0.00 0.00 0.00 54.91 54.39 1u3a h ALA 75 Cb 0.95 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.63 1u3a h ALA 75 CO 0.09 0.64 -0.05 2.35 0.00 0.00 0.00 179.25 182.28 1u3a h TRP 76 N 0.21 1.17 -0.53 0.00 2.91 -0.62 0.11 115.95 119.21 1u3a h TRP 76 Ca 0.01 -0.22 0.05 0.00 1.13 0.00 0.00 58.89 59.86 1u3a h TRP 76 Cb 0.93 -0.30 -0.05 0.00 -0.51 0.00 0.00 29.16 29.23 1u3a h TRP 76 CO 0.02 1.05 0.25 0.00 -1.03 0.00 0.00 178.44 178.73 1u3a h ALA 77 N 0.97 0.68 -0.45 2.65 0.00 -0.55 -1.39 119.26 121.16 1u3a h ALA 77 Ca 0.16 0.03 0.06 0.00 0.00 0.00 0.00 54.91 55.16 1u3a h ALA 77 Cb 0.62 -0.05 -0.05 0.00 0.00 0.00 0.00 17.79 18.31 1u3a h ALA 77 CO 0.04 -0.11 0.15 0.28 0.00 0.00 0.00 179.25 179.61 1u3a h VAL 78 N 0.49 0.84 -0.65 0.00 2.07 -0.41 0.11 116.25 118.69 1u3a h VAL 78 Ca 0.24 -0.11 -0.05 0.00 0.82 0.00 0.00 66.70 67.60 1u3a h VAL 78 Cb 0.18 0.50 -0.03 0.00 -1.52 0.00 0.00 31.29 30.42 1u3a h VAL 78 CO -0.19 0.06 0.20 0.00 0.02 0.00 0.00 177.57 177.66 1u3a h ALA 79 N 1.31 1.13 -0.12 1.67 0.00 -0.29 0.70 119.26 123.65 1u3a h ALA 79 Ca 0.22 -0.21 -0.02 0.00 0.00 0.00 0.00 54.91 54.90 1u3a h ALA 79 Cb 0.23 -0.26 -0.00 0.00 0.00 0.00 0.00 17.79 17.75 1u3a h ALA 79 CO -0.23 0.60 0.01 0.52 0.00 0.00 0.00 179.25 180.15 1u3a h MET 80 N 0.96 0.20 -0.96 0.00 2.86 -1.07 0.13 114.93 117.06 1u3a h MET 80 Ca 0.21 -0.06 0.07 0.00 -2.06 0.00 0.00 59.70 57.87 1u3a h MET 80 Cb 0.28 -0.02 -0.07 0.00 0.06 0.00 0.00 31.60 31.85 1u3a h MET 80 CO -0.01 0.42 0.61 0.00 1.06 0.00 0.00 176.91 178.99 1u3a h ALA 81 N 0.77 1.35 0.00 6.32 0.00 -0.27 -2.79 119.26 124.65 1u3a h ALA 81 Ca 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.94 1u3a h ALA 81 Cb 0.32 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 17.85 1u3a h ALA 81 CO 0.00 0.35 -0.38 -0.07 0.00 0.00 0.00 179.25 179.15 1u3a h LEU 82 N 1.08 0.00 0.15 0.00 3.38 -0.84 -3.48 115.31 115.59 1u3a h LEU 82 Ca 0.43 -0.11 -0.10 0.00 0.09 0.00 0.00 57.88 58.19 1u3a h LEU 82 Cb 0.23 0.00 0.01 0.00 0.09 0.00 0.00 40.66 40.99 1u3a h LEU 82 CO -0.19 0.05 -0.14 0.61 0.09 0.00 0.00 178.44 178.86 1u3a n GLY 83 N 1.30 0.31 0.18 0.83 0.00 -0.10 -4.95 105.19 102.76 1u3a n GLY 83 Ca 0.04 -0.60 0.09 0.00 0.00 0.00 0.00 46.02 45.55 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 -3.70 1.90 -0.19 1.61 0.24 0.26 -4.77 118.33 113.68 1u3a n VAL 84 Ca -0.04 -2.39 -0.01 0.00 -2.04 0.00 0.00 64.34 59.86 1u3a n VAL 84 Cb 0.54 -0.22 0.06 0.00 -1.47 0.00 0.00 33.84 32.75 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 0.19 0.02 0.00 7.34 3.07 -1.92 -1.05 114.58 122.22 1u3a h GLU 85 Ca -0.00 -0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 1u3a h GLU 85 Cb 1.01 -0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.92 1u3a h GLU 85 CO 0.00 0.01 0.00 -0.44 -1.40 0.00 0.00 179.01 177.18 1u3a h ASP 86 N 0.02 0.00 0.89 1.42 3.32 -1.94 -2.24 116.42 117.89 1u3a h ASP 86 Ca 0.28 0.00 -0.12 0.00 0.02 0.00 0.00 57.03 57.21 1u3a h ASP 86 Cb 0.44 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.97 1u3a h ASP 86 CO -0.58 0.00 -1.19 0.11 -1.72 0.00 0.00 179.24 175.86 1u3a h LYS 87 N 0.00 0.00 0.00 3.56 1.57 -1.56 -3.40 116.57 116.74 1u3a h LYS 87 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1u3a h LYS 87 Cb 0.37 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.68 1u3a h LYS 87 CO 0.00 0.26 -0.67 1.33 -0.57 0.00 0.00 179.45 179.80 1u3a n VAL 88 N -2.90 0.00 -0.09 0.50 0.24 -1.00 -4.60 118.33 110.48 1u3a n VAL 88 Ca -0.06 -0.19 -0.11 0.00 -2.04 0.00 0.00 64.34 61.94 1u3a n VAL 88 Cb 0.77 0.96 -0.04 0.00 -1.47 0.00 0.00 33.84 34.06 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 1.24 0.07 3.34 2.02 -1.63 -0.90 112.91 117.06 1u3a h THR 89 Ca 0.00 -0.84 -0.00 0.00 0.77 0.00 0.00 66.41 66.34 1u3a h THR 89 Cb 0.32 1.29 0.00 0.00 -1.74 0.00 0.00 68.15 68.03 1u3a h THR 89 CO 0.00 0.27 -0.03 0.58 0.37 0.00 0.00 175.52 176.70 1u3a h VAL 90 N 0.23 1.22 -0.76 3.16 2.07 -1.87 -0.09 116.25 120.22 1u3a h VAL 90 Ca 0.08 -1.35 0.10 0.00 0.82 0.00 0.00 66.70 66.35 1u3a h VAL 90 Cb 0.37 2.05 -0.05 0.00 -1.52 0.00 0.00 31.29 32.14 1u3a h VAL 90 CO 0.01 0.32 0.50 1.55 0.02 0.00 0.00 177.57 179.97 1u3a h PRO 91 N -0.74 0.62 -0.27 1.57 0.13 -1.81 0.20 132.00 131.70 1u3a h PRO 91 Ca -0.01 -0.04 -0.08 0.00 -0.87 0.00 0.00 66.00 65.00 1u3a h PRO 91 Cb 0.59 -0.14 -0.01 0.00 0.13 0.00 0.00 31.00 31.58 1u3a h PRO 91 CO 0.02 0.41 -0.14 -0.07 -0.23 0.00 0.00 178.00 177.99 1u3a h LEU 92 N 0.64 0.59 -0.24 1.56 3.38 -0.99 -1.01 115.31 119.24 1u3a h LEU 92 Ca 0.36 -0.42 -0.01 0.00 0.09 0.00 0.00 57.88 57.90 1u3a h LEU 92 Cb 0.52 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 41.10 1u3a h LEU 92 CO -0.13 0.88 0.12 0.15 0.09 0.00 0.00 178.44 179.55 1u3a h PHE 93 N 0.30 0.34 -0.57 1.13 3.04 -0.54 -1.06 116.94 119.59 1u3a h PHE 93 Ca 0.06 -0.01 -0.06 0.00 3.98 0.00 0.00 57.97 61.93 1u3a h PHE 93 Cb 0.66 -0.11 -0.02 0.00 2.56 0.00 0.00 35.95 39.04 1u3a h PHE 93 CO 0.06 0.32 0.10 0.93 -2.02 0.00 0.00 178.31 177.70 1u3a h GLU 94 N 0.27 0.90 -0.45 1.11 5.08 -0.62 -1.71 114.58 119.15 1u3a h GLU 94 Ca 0.08 -0.21 -0.09 0.00 -1.00 0.00 0.00 59.36 58.15 1u3a h GLU 94 Cb 0.10 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.21 1u3a h GLU 94 CO -0.01 0.83 -0.07 0.78 -1.00 0.00 0.00 179.01 179.53 1u3a h GLY 95 N 1.00 0.85 0.41 -3.84 0.00 -1.11 0.25 103.07 100.63 1u3a h GLY 95 Ca 0.18 -0.62 -0.08 0.00 0.00 0.00 0.00 47.33 46.82 1u3a h GLY 95 CO 0.01 0.57 -0.32 -2.08 0.00 0.00 0.00 176.54 174.71 1u3a h VAL 96 N 0.72 1.60 0.00 4.60 2.07 -1.02 0.74 116.25 124.96 1u3a h VAL 96 Ca 0.13 -2.17 -0.40 0.00 0.82 0.00 0.00 66.70 65.08 1u3a h VAL 96 Cb 0.54 3.00 -0.07 0.00 -1.52 0.00 0.00 31.29 33.25 1u3a h VAL 96 CO 0.03 0.59 -2.48 0.00 0.02 0.00 0.00 177.57 175.73 1u3a n GLN 97 N -4.44 0.64 -0.08 1.57 6.02 -0.66 -4.04 117.38 116.39 1u3a n GLN 97 Ca -0.11 0.17 -0.12 0.00 -0.01 0.00 0.00 57.00 56.93 1u3a n GLN 97 Cb 0.57 -1.52 -0.06 0.00 1.02 0.00 0.00 30.24 30.26 1u3a n GLN 97 CO 0.00 0.00 0.00 0.87 -1.01 0.00 0.00 177.06 176.92 1u3a h LYS 98 N -0.13 0.00 0.00 -1.09 1.57 -0.88 -3.39 116.57 112.65 1u3a h LYS 98 Ca -0.59 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.19 1u3a h LYS 98 Cb 1.86 0.00 0.00 0.00 0.08 0.00 0.00 32.23 34.17 1u3a h LYS 98 CO -0.13 0.42 -1.19 0.25 -0.57 0.00 0.00 179.45 178.23 1u3a n THR 99 N -4.54 0.10 -3.37 -0.16 -2.24 0.57 -4.95 114.28 99.69 1u3a n THR 99 Ca -0.17 -0.24 -0.24 0.00 -2.27 0.00 0.00 64.05 61.13 1u3a n THR 99 Cb 0.43 0.34 0.04 0.00 -2.10 0.00 0.00 70.33 69.04 1u3a n THR 99 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1u3a n GLN 100 N -1.91 -5.58 -0.06 -0.78 6.02 -1.05 -4.86 117.38 109.16 1u3a n GLN 100 Ca 0.01 0.77 0.12 0.00 -0.01 0.00 0.00 57.00 57.90 1u3a n GLN 100 Cb 0.44 -5.67 0.31 0.00 1.02 0.00 0.00 30.24 26.34 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 -4.59 0.15 -3.85 5.09 -2.24 0.15 -4.73 114.28 104.25 1u3a n THR 101 Ca -0.04 -0.44 -0.36 0.00 -2.27 0.00 0.00 64.05 60.94 1u3a n THR 101 Cb 0.58 0.83 -0.13 0.00 -2.10 0.00 0.00 70.33 69.51 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 -1.85 3.36 0.00 2.28 1.01 -0.56 -4.81 121.20 120.63 1u3a s ILE 102 Ca 0.34 -1.06 0.00 0.00 0.00 0.00 0.00 60.65 59.93 1u3a s ILE 102 Cb 0.20 -2.82 0.00 0.00 0.01 0.00 0.00 42.46 39.85 1u3a s ILE 102 CO 0.30 0.01 0.00 0.54 0.00 0.00 0.00 174.94 175.79 1u3a n ARG 103 N 4.74 4.16 -4.25 2.79 5.12 -1.26 -4.70 116.66 123.25 1u3a n ARG 103 Ca -0.14 0.00 -0.14 0.00 -1.93 0.00 0.00 57.85 55.64 1u3a n ARG 103 Cb 0.46 -0.63 -0.10 0.00 -1.16 0.00 0.00 32.46 31.03 1u3a n ARG 103 CO 0.00 0.00 0.00 -1.54 -1.93 0.00 0.00 177.63 174.16 1u3a s SER 104 N -0.60 0.66 0.36 0.55 1.04 -1.26 -4.85 113.70 109.60 1u3a s SER 104 Ca 0.00 -1.41 0.04 0.00 0.48 0.00 0.00 55.95 55.06 1u3a s SER 104 Cb 0.00 0.30 0.70 0.00 0.10 0.00 0.00 66.02 67.12 1u3a s SER 104 CO 0.00 -0.81 1.99 0.00 0.98 0.00 0.00 173.24 175.41 1u3a h ALA 105 N 2.50 1.63 0.00 5.32 0.00 -1.96 -2.30 119.26 124.45 1u3a h ALA 105 Ca -0.36 -0.03 -0.06 0.00 0.00 0.00 0.00 54.91 54.45 1u3a h ALA 105 Cb 1.25 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.81 1u3a h ALA 105 CO 0.55 0.31 -0.30 0.66 0.00 0.00 0.00 179.25 180.48 1u3a h SER 106 N 0.79 0.00 -0.65 0.00 4.64 -1.99 -2.10 113.55 114.24 1u3a h SER 106 Ca 0.26 0.00 -0.07 0.00 -0.47 0.00 0.00 61.79 61.51 1u3a h SER 106 Cb 0.05 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.12 1u3a h SER 106 CO -0.07 0.30 0.15 0.44 -0.87 0.00 0.00 176.83 176.78 1u3a h ASP 107 N 0.00 1.01 0.33 4.97 3.32 -1.74 0.13 116.42 124.43 1u3a h ASP 107 Ca -0.00 -0.21 -0.02 0.00 0.02 0.00 0.00 57.03 56.82 1u3a h ASP 107 Cb 0.76 -0.27 0.00 0.00 0.22 0.00 0.00 39.33 40.05 1u3a h ASP 107 CO 0.04 0.97 -0.16 0.40 -1.72 0.00 0.00 179.24 178.77 1u3a h ILE 108 N 1.01 0.69 -0.72 0.35 1.08 -1.43 -2.26 117.51 116.23 1u3a h ILE 108 Ca 0.21 -0.34 0.15 0.00 -0.39 0.00 0.00 64.86 64.49 1u3a h ILE 108 Cb 0.37 0.87 -0.10 0.00 -3.07 0.00 0.00 36.82 34.89 1u3a h ILE 108 CO 0.00 0.07 0.19 -0.09 -0.69 0.00 0.00 178.15 177.63 1u3a h ARG 109 N -0.63 0.29 -0.99 2.37 2.43 -1.32 -1.40 114.38 115.13 1u3a h ARG 109 Ca -0.05 -0.02 0.10 0.00 -0.81 0.00 0.00 59.98 59.21 1u3a h ARG 109 Cb 0.45 -0.06 -0.08 0.00 -0.42 0.00 0.00 29.97 29.86 1u3a h ARG 109 CO 0.07 0.19 0.63 -0.44 -1.51 0.00 0.00 179.97 178.92 1u3a h ASP 110 N 0.30 0.95 -0.75 -3.80 3.32 -0.55 -1.73 116.42 114.15 1u3a h ASP 110 Ca 0.40 0.03 0.01 0.00 0.02 0.00 0.00 57.03 57.49 1u3a h ASP 110 Cb 0.66 -0.16 -0.04 0.00 0.22 0.00 0.00 39.33 40.01 1u3a h ASP 110 CO -0.48 0.55 0.50 0.58 -1.72 0.00 0.00 179.24 178.67 1u3a h VAL 111 N 1.04 1.18 -0.70 -1.35 2.07 -0.67 0.77 116.25 118.60 1u3a h VAL 111 Ca 0.46 -0.35 -0.07 0.00 0.82 0.00 0.00 66.70 67.56 1u3a h VAL 111 Cb 0.37 0.08 -0.03 0.00 -1.52 0.00 0.00 31.29 30.20 1u3a h VAL 111 CO -0.22 0.18 0.15 -0.26 0.02 0.00 0.00 177.57 177.45 1u3a h PHE 112 N 1.01 1.20 -0.33 1.57 -1.00 -0.99 -0.72 116.94 117.68 1u3a h PHE 112 Ca 0.28 -0.15 -0.14 0.00 2.81 0.00 0.00 57.97 60.76 1u3a h PHE 112 Cb -0.10 -0.33 -0.01 0.00 3.61 0.00 0.00 35.95 39.11 1u3a h PHE 112 CO -0.02 0.98 -0.37 0.82 -1.61 0.00 0.00 178.31 178.10 1u3a h ILE 113 N 1.07 1.28 0.00 -0.55 2.04 -0.93 -1.59 117.51 118.84 1u3a h ILE 113 Ca 0.22 -1.54 0.00 0.00 1.00 0.00 0.00 64.86 64.54 1u3a h ILE 113 Cb 0.40 1.42 0.00 0.00 -0.74 0.00 0.00 36.82 37.90 1u3a h ILE 113 CO 0.01 0.50 0.00 0.78 0.00 0.00 0.00 178.15 179.44 1u3a h ASN 114 N 0.64 0.00 -0.38 1.72 2.35 -0.64 -2.18 115.58 117.09 1u3a h ASN 114 Ca 0.06 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.81 1u3a h ASN 114 Cb 0.92 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.29 1u3a h ASN 114 CO 0.08 0.00 0.00 0.00 -1.65 0.00 0.00 177.43 175.86 1u3a n ALA 115 N -1.80 2.45 -0.38 -0.83 0.00 -0.30 -4.94 120.51 114.70 1u3a n ALA 115 Ca 0.02 -0.77 0.00 0.00 0.00 0.00 0.00 53.44 52.69 1u3a n ALA 115 Cb 0.25 -0.98 0.00 0.00 0.00 0.00 0.00 19.45 18.71 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 1.25 0.74 3.72 0.00 0.00 -0.82 -5.03 105.19 105.06 1u3a n GLY 116 Ca 0.16 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.77 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 -2.47 4.60 0.27 -0.61 1.09 -0.73 -5.01 121.20 118.34 1u3a s ILE 117 Ca 0.00 2.02 -0.29 0.00 -1.10 0.00 0.00 60.65 61.28 1u3a s ILE 117 Cb 0.00 -4.29 -0.10 0.00 -1.06 0.00 0.00 42.46 37.01 1u3a s ILE 117 CO 0.00 0.25 1.34 -0.54 -0.10 0.00 0.00 174.94 175.89 1u3a s LYS 118 N 0.42 4.35 0.22 2.79 1.02 -1.26 -3.83 119.74 123.45 1u3a s LYS 118 Ca 0.50 2.19 -0.13 0.00 0.02 0.00 0.00 55.97 58.55 1u3a s LYS 118 Cb -0.23 -3.12 0.28 0.00 -0.52 0.00 0.00 37.83 34.24 1u3a s LYS 118 CO 0.29 -0.26 1.61 0.78 -0.92 0.00 0.00 175.35 176.85 1u3a h GLY 119 N 4.40 0.48 1.56 -3.33 0.00 -1.95 -0.87 103.07 103.36 1u3a h GLY 119 Ca -0.47 0.25 -0.13 0.00 0.00 0.00 0.00 47.33 46.98 1u3a h GLY 119 CO 0.72 -0.27 -0.43 1.05 0.00 0.00 0.00 176.54 177.61 1u3a h GLU 120 N -0.01 0.49 -0.11 4.80 9.09 -1.99 -1.10 114.58 125.75 1u3a h GLU 120 Ca 0.34 -0.25 -0.00 0.00 0.05 0.00 0.00 59.36 59.49 1u3a h GLU 120 Cb 0.53 0.01 -0.01 0.00 -1.65 0.00 0.00 28.75 27.63 1u3a h GLU 120 CO -0.74 0.83 0.06 1.49 0.05 0.00 0.00 179.01 180.70 1u3a h GLU 121 N 0.40 0.15 -0.35 1.06 4.57 -1.80 0.06 114.58 118.67 1u3a h GLU 121 Ca 0.03 -0.01 0.07 0.00 -1.18 0.00 0.00 59.36 58.27 1u3a h GLU 121 Cb 0.92 -0.03 -0.07 0.00 -0.16 0.00 0.00 28.75 29.40 1u3a h GLU 121 CO 0.08 0.16 -0.16 -0.92 -1.18 0.00 0.00 179.01 176.99 1u3a h TYR 122 N 0.09 -0.38 -0.57 0.92 5.03 -0.96 0.89 116.97 121.99 1u3a h TYR 122 Ca 0.04 0.04 -0.02 0.00 2.58 0.00 0.00 58.73 61.36 1u3a h TYR 122 Cb 0.05 0.22 -0.03 0.00 1.55 0.00 0.00 36.73 38.53 1u3a h TYR 122 CO -0.05 -0.23 0.27 -0.44 -1.32 0.00 0.00 178.16 176.39 1u3a h ASP 123 N -0.10 0.76 -0.32 -2.11 3.32 -1.07 0.19 116.42 117.09 1u3a h ASP 123 Ca 0.17 -0.14 -0.03 0.00 0.02 0.00 0.00 57.03 57.06 1u3a h ASP 123 Cb 0.36 -0.19 -0.01 0.00 0.22 0.00 0.00 39.33 39.70 1u3a h ASP 123 CO -0.41 0.68 0.08 0.00 -1.72 0.00 0.00 179.24 177.88 1u3a h ALA 124 N 1.10 0.42 0.05 3.45 0.00 -0.57 -2.48 119.26 121.23 1u3a h ALA 124 Ca 0.20 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.94 1u3a h ALA 124 Cb 0.13 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 1u3a h ALA 124 CO -0.02 0.08 -0.06 0.00 0.00 0.00 0.00 179.25 179.24 1u3a h ALA 125 N 0.92 -0.11 -1.01 0.00 0.00 -0.62 -2.80 119.26 115.65 1u3a h ALA 125 Ca 0.10 -0.01 0.23 0.00 0.00 0.00 0.00 54.91 55.23 1u3a h ALA 125 Cb 0.28 0.10 -0.11 0.00 0.00 0.00 0.00 17.79 18.05 1u3a h ALA 125 CO 0.00 -0.57 0.61 2.35 0.00 0.00 0.00 179.25 181.64 1u3a h TRP 126 N -0.14 0.97 -0.12 0.00 2.91 -0.35 0.14 115.95 119.37 1u3a h TRP 126 Ca 0.01 0.03 0.00 0.00 1.13 0.00 0.00 58.89 60.06 1u3a h TRP 126 Cb 0.14 -0.28 0.00 0.00 -0.51 0.00 0.00 29.16 28.51 1u3a h TRP 126 CO -0.11 0.11 0.00 0.09 -1.03 0.00 0.00 178.44 177.50 1u3a n ASN 127 N -4.81 1.73 -4.87 2.65 3.02 -0.96 -4.76 115.26 107.26 1u3a n ASN 127 Ca 0.26 -1.66 -0.31 0.00 -0.03 0.00 0.00 54.58 52.84 1u3a n ASN 127 Cb 0.72 -0.08 -0.03 0.00 -0.61 0.00 0.00 39.78 39.79 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 -1.71 6.52 0.25 6.41 1.04 0.50 -4.93 113.70 121.78 1u3a s SER 128 Ca 0.34 1.28 -0.05 0.00 0.48 0.00 0.00 55.95 58.00 1u3a s SER 128 Cb 0.19 -2.39 0.31 0.00 0.10 0.00 0.00 66.02 64.24 1u3a s SER 128 CO 0.29 -0.50 1.91 0.15 0.98 0.00 0.00 173.24 176.06 1u3a h PHE 129 N 0.98 1.21 -0.37 5.02 3.57 -1.91 -0.85 116.94 124.59 1u3a h PHE 129 Ca -0.47 0.03 0.07 0.00 3.53 0.00 0.00 57.97 61.13 1u3a h PHE 129 Cb 1.19 -0.41 -0.06 0.00 2.79 0.00 0.00 35.95 39.46 1u3a h PHE 129 CO 0.62 0.71 0.00 0.28 -2.23 0.00 0.00 178.31 177.69 1u3a h VAL 130 N 1.26 0.72 -0.49 1.41 2.07 -1.93 -0.17 116.25 119.13 1u3a h VAL 130 Ca 0.39 -0.03 -0.10 0.00 0.82 0.00 0.00 66.70 67.77 1u3a h VAL 130 Cb -0.02 0.61 -0.02 0.00 -1.52 0.00 0.00 31.29 30.35 1u3a h VAL 130 CO -0.12 0.02 -0.10 0.58 0.02 0.00 0.00 177.57 177.97 1u3a h VAL 131 N 0.10 1.26 -0.63 2.57 2.07 -1.71 -0.17 116.25 119.74 1u3a h VAL 131 Ca 0.18 -1.21 0.02 0.00 0.82 0.00 0.00 66.70 66.51 1u3a h VAL 131 Cb 0.25 1.00 -0.04 0.00 -1.52 0.00 0.00 31.29 30.98 1u3a h VAL 131 CO -0.30 0.42 0.40 0.50 0.02 0.00 0.00 177.57 178.61 1u3a h LYS 132 N 0.80 0.78 -0.43 1.57 3.64 -0.64 -0.84 116.57 121.46 1u3a h LYS 132 Ca 0.13 -0.05 -0.12 0.00 -1.27 0.00 0.00 60.65 59.35 1u3a h LYS 132 Cb 0.62 -0.18 -0.01 0.00 -0.41 0.00 0.00 32.23 32.25 1u3a h LYS 132 CO 0.04 0.52 -0.20 1.03 -2.27 0.00 0.00 179.45 178.57 1u3a h SER 133 N 0.81 0.86 -0.40 4.20 0.87 -0.69 -2.38 113.55 116.83 1u3a h SER 133 Ca 0.24 -0.31 -0.11 0.00 -1.23 0.00 0.00 61.79 60.39 1u3a h SER 133 Cb -0.04 -0.24 -0.02 0.00 -0.44 0.00 0.00 62.40 61.67 1u3a h SER 133 CO -0.08 1.04 -0.15 -0.07 -0.53 0.00 0.00 176.83 177.04 1u3a h LEU 134 N 0.74 0.87 0.24 2.23 -0.00 -0.54 0.14 115.31 119.00 1u3a h LEU 134 Ca 0.10 -0.29 -0.00 0.00 -0.00 0.00 0.00 57.88 57.69 1u3a h LEU 134 Cb 0.73 -0.24 -0.01 0.00 -0.00 0.00 0.00 40.66 41.15 1u3a h LEU 134 CO 0.06 1.02 -0.17 0.58 -0.00 0.00 0.00 178.44 179.93 1u3a h VAL 135 N 0.77 0.63 -0.80 1.22 2.07 -1.08 -0.52 116.25 118.54 1u3a h VAL 135 Ca 0.12 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.68 1u3a h VAL 135 Cb 0.67 0.63 -0.05 0.00 -1.52 0.00 0.00 31.29 31.02 1u3a h VAL 135 CO 0.05 0.00 0.50 0.00 0.02 0.00 0.00 177.57 178.14 1u3a h ALA 136 N 0.31 1.06 -0.49 1.67 0.00 -1.11 -2.23 119.26 118.47 1u3a h ALA 136 Ca -0.02 -0.03 0.04 0.00 0.00 0.00 0.00 54.91 54.91 1u3a h ALA 136 Cb 0.36 -0.26 -0.04 0.00 0.00 0.00 0.00 17.79 17.86 1u3a h ALA 136 CO 0.00 0.30 0.26 1.96 0.00 0.00 0.00 179.25 181.77 1u3a h GLN 137 N 0.97 0.50 -0.53 0.00 4.20 -0.49 -0.94 115.11 118.82 1u3a h GLN 137 Ca 0.33 -0.03 0.02 0.00 0.06 0.00 0.00 58.65 59.02 1u3a h GLN 137 Cb 0.04 -0.11 -0.03 0.00 0.30 0.00 0.00 27.48 27.68 1u3a h GLN 137 CO -0.12 0.33 0.33 1.96 -0.67 0.00 0.00 178.83 180.66 1u3a h GLN 138 N 0.51 0.65 -0.26 1.46 4.20 -0.64 -2.05 115.11 118.99 1u3a h GLN 138 Ca 0.21 -0.04 -0.09 0.00 0.06 0.00 0.00 58.65 58.79 1u3a h GLN 138 Cb 0.10 -0.15 -0.01 0.00 0.30 0.00 0.00 27.48 27.73 1u3a h GLN 138 CO -0.14 0.43 -0.20 0.93 -0.67 0.00 0.00 178.83 179.19 1u3a h GLU 139 N 0.67 0.59 -0.46 1.46 5.08 -1.25 -2.74 114.58 117.93 1u3a h GLU 139 Ca 0.21 -0.29 -0.09 0.00 -1.00 0.00 0.00 59.36 58.19 1u3a h GLU 139 Cb -0.02 -0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.21 1u3a h GLU 139 CO -0.07 0.87 -0.09 -0.22 -1.00 0.00 0.00 179.01 178.50 1u3a h LYS 140 N 0.31 0.81 -0.41 2.33 1.63 -1.16 -2.51 116.57 117.58 1u3a h LYS 140 Ca 0.05 -0.26 -0.03 0.00 -0.85 0.00 0.00 60.65 59.55 1u3a h LYS 140 Cb 0.74 -0.07 -0.02 0.00 -0.60 0.00 0.00 32.23 32.28 1u3a h LYS 140 CO 0.05 0.87 0.13 0.00 -3.45 0.00 0.00 179.45 177.06 1u3a h ALA 141 N 1.16 0.54 -0.29 5.00 0.00 -1.35 0.14 119.26 124.46 1u3a h ALA 141 Ca 0.13 -0.16 -0.05 0.00 0.00 0.00 0.00 54.91 54.82 1u3a h ALA 141 Cb 0.58 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.19 1u3a h ALA 141 CO 0.04 0.17 -0.03 0.00 0.00 0.00 0.00 179.25 179.43 1u3a h ALA 142 N 0.98 1.42 0.03 0.00 0.00 -1.43 -1.83 119.26 118.43 1u3a h ALA 142 Ca 0.13 -0.20 -0.21 0.00 0.00 0.00 0.00 54.91 54.63 1u3a h ALA 142 Cb 0.25 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 1u3a h ALA 142 CO -0.01 0.41 -0.98 0.00 0.00 0.00 0.00 179.25 178.67 1u3a h ALA 143 N 1.55 0.40 -0.18 0.00 0.00 -1.21 0.41 119.26 120.23 1u3a h ALA 143 Ca 0.09 -0.80 -0.08 0.00 0.00 0.00 0.00 54.91 54.11 1u3a h ALA 143 Cb 0.33 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 1u3a h ALA 143 CO 0.01 1.02 -0.25 -0.44 0.00 0.00 0.00 179.25 179.59 1u3a h ASP 144 N 0.07 0.33 -0.12 0.00 3.32 -0.39 -1.83 116.42 117.79 1u3a h ASP 144 Ca -0.05 -0.10 0.00 0.00 0.02 0.00 0.00 57.03 56.90 1u3a h ASP 144 Cb 1.66 -0.09 0.00 0.00 0.22 0.00 0.00 39.33 41.13 1u3a h ASP 144 CO 0.15 0.58 0.00 1.33 -1.72 0.00 0.00 179.24 179.58 1u3a n VAL 145 N -4.14 0.14 -3.83 -1.35 0.24 -0.72 -4.81 118.33 103.86 1u3a n VAL 145 Ca -0.01 -0.36 -0.27 0.00 -2.04 0.00 0.00 64.34 61.67 1u3a n VAL 145 Cb 0.38 0.56 0.01 0.00 -1.47 0.00 0.00 33.84 33.32 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 0.45 -2.81 -1.80 7.34 6.02 -0.69 -4.79 117.38 121.10 1u3a n GLN 146 Ca 0.17 0.45 -0.42 0.00 -0.01 0.00 0.00 57.00 57.19 1u3a n GLN 146 Cb 0.38 -4.46 -0.03 0.00 1.02 0.00 0.00 30.24 27.15 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 -6.77 4.39 -0.02 1.08 2.96 0.12 -4.91 118.68 115.53 1u3a s LEU 147 Ca 0.16 2.66 0.19 0.00 -0.22 0.00 0.00 54.13 56.92 1u3a s LEU 147 Cb -0.06 -3.57 -0.28 0.00 0.50 0.00 0.00 46.19 42.78 1u3a s LEU 147 CO 0.87 -0.96 0.42 0.54 -1.32 0.00 0.00 176.35 175.90 1u3a n ARG 148 N 5.64 0.59 0.00 1.98 5.12 -1.26 -5.00 116.66 123.73 1u3a n ARG 148 Ca 0.17 -0.16 0.00 0.00 -1.93 0.00 0.00 57.85 55.93 1u3a n ARG 148 Cb 0.39 -1.43 0.00 0.00 -1.16 0.00 0.00 32.46 30.26 1u3a n ARG 148 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1u3a n GLY 149 N 1.45 0.47 3.29 -0.13 0.00 -1.26 -5.18 105.19 103.83 1u3a n GLY 149 Ca -0.03 -0.75 -0.24 0.00 0.00 0.00 0.00 46.02 45.00 1u3a n GLY 149 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1u3a s VAL 150 N -2.00 1.76 0.75 1.61 -7.23 -1.26 -4.45 120.40 109.58 1u3a s VAL 150 Ca 0.00 -1.54 -0.11 0.00 -1.81 0.00 0.00 61.98 58.52 1u3a s VAL 150 Cb 0.00 -1.59 0.04 0.00 0.56 0.00 0.00 36.38 35.39 1u3a s VAL 150 CO 0.00 -0.03 1.08 -2.16 -0.31 0.00 0.00 175.10 173.68 1u3a s PRO 151 N -1.87 2.46 -0.03 4.82 0.04 -1.26 -4.61 135.00 134.55 1u3a s PRO 151 Ca 0.07 0.76 -0.29 0.00 0.04 0.00 0.00 61.00 61.58 1u3a s PRO 151 Cb -0.10 -1.95 0.07 0.00 0.04 0.00 0.00 34.50 32.56 1u3a s PRO 151 CO 0.04 -1.39 0.65 0.00 0.04 0.00 0.00 177.00 176.35 1u3a s ALA 152 N -3.12 -1.70 -0.05 8.56 0.00 -1.22 -5.01 121.76 119.23 1u3a s ALA 152 Ca 0.60 1.18 -0.05 0.00 0.00 0.00 0.00 51.96 53.69 1u3a s ALA 152 Cb -0.14 0.09 0.01 0.00 0.00 0.00 0.00 23.12 23.08 1u3a s ALA 152 CO 0.54 -0.40 0.13 1.41 0.00 0.00 0.00 175.76 177.44 1u3a s MET 153 N -1.45 0.16 0.02 0.00 1.75 -1.26 -0.89 119.30 117.62 1u3a s MET 153 Ca -0.10 0.17 0.04 0.00 -1.25 0.00 0.00 55.69 54.54 1u3a s MET 153 Cb -0.00 0.08 -0.02 0.00 2.84 0.00 0.00 34.83 37.73 1u3a s MET 153 CO 0.07 -0.02 -0.11 -0.06 -0.65 0.00 0.00 175.02 174.25 1u3a s PHE 154 N 0.03 0.97 -0.12 4.11 0.40 0.39 -0.94 117.98 122.83 1u3a s PHE 154 Ca -0.00 -0.29 0.03 0.00 -0.60 0.00 0.00 56.93 56.07 1u3a s PHE 154 Cb -0.01 -0.60 0.01 0.00 0.51 0.00 0.00 43.02 42.93 1u3a s PHE 154 CO 0.00 -0.00 -0.21 0.08 0.70 0.00 0.00 175.22 175.79 1u3a s VAL 155 N -0.64 1.93 -1.41 -0.44 1.01 0.19 0.18 120.40 121.22 1u3a s VAL 155 Ca 0.01 -0.92 0.00 0.00 0.00 0.00 0.00 61.98 61.07 1u3a s VAL 155 Cb -0.06 -1.70 0.00 0.00 0.00 0.00 0.00 36.38 34.62 1u3a s VAL 155 CO 0.00 0.53 0.00 0.59 0.00 0.00 0.00 175.10 176.22 1u3a n ASN 156 N 3.85 -4.43 -0.67 3.32 3.02 -0.10 -1.11 115.26 119.14 1u3a n ASN 156 Ca -0.20 0.20 -0.09 0.00 -0.03 0.00 0.00 54.58 54.47 1u3a n ASN 156 Cb 0.52 -3.82 -0.04 0.00 -0.61 0.00 0.00 39.78 35.83 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 -0.69 1.02 0.17 7.41 0.00 -1.26 -4.79 105.19 107.05 1u3a n GLY 157 Ca -0.17 -0.39 0.00 0.00 0.00 0.00 0.00 46.02 45.46 1u3a n GLY 157 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1u3a n LYS 158 N -2.25 0.00 -5.19 1.61 5.02 -0.27 0.11 118.16 117.19 1u3a n LYS 158 Ca -0.09 0.00 -0.32 0.00 -2.02 0.00 0.00 58.31 55.88 1u3a n LYS 158 Cb 0.35 -0.68 -0.16 0.00 -0.02 0.00 0.00 35.03 34.52 1u3a n LYS 158 CO 0.00 0.00 0.00 0.71 -0.52 0.00 0.00 177.40 177.59 1u3a s TYR 159 N -1.53 2.50 -0.20 2.13 2.02 -0.64 -0.30 117.35 121.33 1u3a s TYR 159 Ca 0.00 -0.69 -0.08 0.00 -0.37 0.00 0.00 57.07 55.93 1u3a s TYR 159 Cb 0.00 -1.63 -0.04 0.00 -0.40 0.00 0.00 41.96 39.89 1u3a s TYR 159 CO 0.00 -0.20 0.07 -1.14 -1.57 0.00 0.00 175.55 172.71 1u3a s GLN 160 N -0.13 3.89 0.41 -0.62 0.74 0.12 -0.64 119.66 123.43 1u3a s GLN 160 Ca -0.04 -0.38 -0.27 0.00 0.05 0.00 0.00 55.36 54.72 1u3a s GLN 160 Cb -0.14 -3.26 -0.10 0.00 1.10 0.00 0.00 33.01 30.61 1u3a s GLN 160 CO 0.04 0.14 1.46 -0.51 -0.55 0.00 0.00 175.29 175.87 1u3a s LEU 161 N 0.74 4.23 -0.60 3.68 2.01 -0.12 -0.42 118.68 128.21 1u3a s LEU 161 Ca 0.04 3.00 0.04 0.00 0.01 0.00 0.00 54.13 57.22 1u3a s LEU 161 Cb -0.13 -3.78 0.17 0.00 0.01 0.00 0.00 46.19 42.45 1u3a s LEU 161 CO 0.02 -1.01 0.42 0.21 1.01 0.00 0.00 176.35 177.01 1u3a s ASN 162 N -0.29 3.76 0.56 2.29 2.47 -0.43 -4.76 114.94 118.54 1u3a s ASN 162 Ca 0.56 -3.51 0.30 0.00 0.42 0.00 0.00 52.86 50.63 1u3a s ASN 162 Cb -0.45 -1.25 1.67 0.00 -1.45 0.00 0.00 41.25 39.76 1u3a s ASN 162 CO 0.60 -0.13 2.16 1.55 -3.72 0.00 0.00 177.10 177.57 1u3a h PRO 163 N 5.60 0.00 0.00 0.43 0.13 -1.87 -0.97 132.00 135.32 1u3a h PRO 163 Ca 0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.29 1u3a h PRO 163 Cb 0.82 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.95 1u3a h PRO 163 CO 0.60 0.06 0.00 -0.56 -0.23 0.00 0.00 178.00 177.88 1u3a h GLN 164 N 0.00 0.00 -0.81 0.86 -0.00 -1.93 -2.79 115.11 110.44 1u3a h GLN 164 Ca -0.00 0.00 -0.26 0.00 -0.00 0.00 0.00 58.65 58.39 1u3a h GLN 164 Cb 0.20 0.00 -0.15 0.00 -0.00 0.00 0.00 27.48 27.53 1u3a h GLN 164 CO 0.01 0.00 0.33 0.41 -0.00 0.00 0.00 178.83 179.57 1u3a n GLY 165 N -0.70 3.69 3.37 0.06 0.00 -0.37 -4.91 105.19 106.33 1u3a n GLY 165 Ca -0.01 -0.97 -0.20 0.00 0.00 0.00 0.00 46.02 44.84 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 -2.94 1.41 -0.23 1.61 -1.94 -1.05 -4.09 119.30 112.07 1u3a s MET 166 Ca 0.54 -1.64 -0.28 0.00 -1.71 0.00 0.00 55.69 52.60 1u3a s MET 166 Cb 0.43 -1.23 0.01 0.00 2.01 0.00 0.00 34.83 36.04 1u3a s MET 166 CO 0.13 0.20 0.99 0.34 -0.01 0.00 0.00 175.02 176.66 1u3a s ASP 167 N -3.36 7.04 0.00 3.03 -1.08 -1.26 -4.93 116.67 116.11 1u3a s ASP 167 Ca 0.24 1.31 0.16 0.00 -0.52 0.00 0.00 52.55 53.74 1u3a s ASP 167 Cb -0.01 -2.52 -0.04 0.00 -1.46 0.00 0.00 42.92 38.89 1u3a s ASP 167 CO 0.09 -0.62 0.81 0.35 0.52 0.00 0.00 175.17 176.32 1u3a n THR 168 N 5.26 0.00 -0.31 1.71 -2.24 -1.26 -3.52 114.28 113.91 1u3a n THR 168 Ca 0.10 -0.28 0.09 0.00 -2.27 0.00 0.00 64.05 61.69 1u3a n THR 168 Cb 0.47 1.15 0.25 0.00 -2.10 0.00 0.00 70.33 70.09 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 1.38 0.60 -4.56 3.42 4.64 -2.02 -3.39 113.55 113.63 1u3a h SER 169 Ca 0.00 0.09 -0.70 0.00 -0.47 0.00 0.00 61.79 60.71 1u3a h SER 169 Cb 0.51 -0.01 -0.30 0.00 -0.31 0.00 0.00 62.40 62.29 1u3a h SER 169 CO 0.00 0.24 -0.89 0.21 -0.87 0.00 0.00 176.83 175.52 1u3a s ASN 170 N -5.43 3.06 -0.04 4.97 3.84 -1.26 -5.06 114.94 115.02 1u3a s ASN 170 Ca -0.12 -0.47 -0.25 0.00 0.21 0.00 0.00 52.86 52.24 1u3a s ASN 170 Cb 0.23 -0.39 -0.22 0.00 -0.55 0.00 0.00 41.25 40.32 1u3a s ASN 170 CO 0.79 0.31 1.08 -0.03 -2.79 0.00 0.00 177.10 176.46 1u3a h MET 171 N 5.53 0.15 -0.22 0.43 4.05 -1.91 -1.12 114.93 121.86 1u3a h MET 171 Ca -0.42 -0.14 -0.10 0.00 -0.28 0.00 0.00 59.70 58.76 1u3a h MET 171 Cb 1.12 0.03 -0.01 0.00 -0.80 0.00 0.00 31.60 31.95 1u3a h MET 171 CO 0.47 0.83 -0.31 0.22 0.23 0.00 0.00 176.91 178.36 1u3a h ASP 172 N -0.48 0.45 -0.28 1.39 3.58 -1.96 0.14 116.42 119.25 1u3a h ASP 172 Ca -0.02 -0.16 0.01 0.00 0.42 0.00 0.00 57.03 57.28 1u3a h ASP 172 Cb 0.88 -0.12 -0.02 0.00 1.72 0.00 0.00 39.33 41.79 1u3a h ASP 172 CO 0.04 0.74 0.17 0.58 -2.88 0.00 0.00 179.24 177.88 1u3a h VAL 173 N 0.38 1.05 -0.27 2.25 2.07 -1.89 -0.87 116.25 118.97 1u3a h VAL 173 Ca 0.05 -0.12 -0.01 0.00 0.82 0.00 0.00 66.70 67.44 1u3a h VAL 173 Cb 0.73 0.66 -0.01 0.00 -1.52 0.00 0.00 31.29 31.15 1u3a h VAL 173 CO 0.06 0.06 0.13 0.15 0.02 0.00 0.00 177.57 177.99 1u3a h PHE 174 N 0.35 0.39 -0.61 1.57 3.57 -0.67 -0.10 116.94 121.45 1u3a h PHE 174 Ca 0.11 -0.02 -0.06 0.00 3.53 0.00 0.00 57.97 61.53 1u3a h PHE 174 Cb -0.02 -0.12 -0.02 0.00 2.79 0.00 0.00 35.95 38.57 1u3a h PHE 174 CO -0.07 0.36 0.14 0.28 -2.23 0.00 0.00 178.31 176.79 1u3a h VAL 175 N 0.31 1.25 0.02 1.41 2.07 -0.62 0.48 116.25 121.18 1u3a h VAL 175 Ca 0.09 -0.92 -0.22 0.00 0.82 0.00 0.00 66.70 66.47 1u3a h VAL 175 Cb 0.12 0.69 -0.01 0.00 -1.52 0.00 0.00 31.29 30.57 1u3a h VAL 175 CO -0.01 0.35 -0.97 1.56 0.02 0.00 0.00 177.57 178.52 1u3a h GLN 176 N 0.89 0.26 -0.87 1.57 1.08 -1.03 -0.31 115.11 116.71 1u3a h GLN 176 Ca 0.19 -0.32 -0.02 0.00 -1.45 0.00 0.00 58.65 57.06 1u3a h GLN 176 Cb 0.36 0.10 -0.04 0.00 -0.05 0.00 0.00 27.48 27.85 1u3a h GLN 176 CO 0.00 1.05 0.48 0.37 -0.95 0.00 0.00 178.83 179.78 1u3a h GLN 177 N 0.13 1.21 0.25 1.46 4.15 -0.91 -0.66 115.11 120.74 1u3a h GLN 177 Ca -0.07 -0.14 -0.01 0.00 0.77 0.00 0.00 58.65 59.20 1u3a h GLN 177 Cb 1.62 -0.24 0.00 0.00 0.21 0.00 0.00 27.48 29.07 1u3a h GLN 177 CO 0.15 0.88 -0.12 -0.92 -1.93 0.00 0.00 178.83 176.89 1u3a h TYR 178 N 1.21 -0.32 -0.74 3.99 5.03 -0.64 0.01 116.97 125.51 1u3a h TYR 178 Ca 0.31 -0.01 0.06 0.00 2.58 0.00 0.00 58.73 61.67 1u3a h TYR 178 Cb 0.02 0.10 -0.05 0.00 1.55 0.00 0.00 36.73 38.36 1u3a h TYR 178 CO 0.01 -0.04 0.49 0.00 -1.32 0.00 0.00 178.16 177.30 1u3a h ALA 179 N 0.10 1.68 -0.14 1.82 0.00 -1.06 -1.35 119.26 120.30 1u3a h ALA 179 Ca -0.03 -0.02 -0.20 0.00 0.00 0.00 0.00 54.91 54.65 1u3a h ALA 179 Cb 0.42 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 18.01 1u3a h ALA 179 CO 0.06 0.21 -0.72 -0.44 0.00 0.00 0.00 179.25 178.35 1u3a h ASP 180 N 0.79 0.77 -0.45 0.00 3.32 -0.96 -2.23 116.42 117.65 1u3a h ASP 180 Ca 0.32 -0.49 -0.03 0.00 0.02 0.00 0.00 57.03 56.86 1u3a h ASP 180 Cb 0.24 -0.23 -0.02 0.00 0.22 0.00 0.00 39.33 39.54 1u3a h ASP 180 CO -0.11 1.26 0.18 0.74 -1.72 0.00 0.00 179.24 179.59 1u3a h THR 181 N 0.46 1.21 0.05 0.35 2.02 -0.29 0.14 112.91 116.84 1u3a h THR 181 Ca -0.03 -0.64 0.01 0.00 0.77 0.00 0.00 66.41 66.52 1u3a h THR 181 Cb 1.33 0.78 -0.02 0.00 -1.74 0.00 0.00 68.15 68.50 1u3a h THR 181 CO 0.14 0.24 -0.11 0.58 0.37 0.00 0.00 175.52 176.73 1u3a h VAL 182 N 0.59 0.73 -0.20 3.16 2.07 -1.24 0.34 116.25 121.69 1u3a h VAL 182 Ca 0.15 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.72 1u3a h VAL 182 Cb 0.20 0.73 -0.06 0.00 -1.52 0.00 0.00 31.29 30.64 1u3a h VAL 182 CO -0.01 0.00 -0.16 0.50 0.02 0.00 0.00 177.57 177.92 1u3a h LYS 183 N -0.22 -0.15 -0.21 1.57 3.64 -1.27 0.37 116.57 120.30 1u3a h LYS 183 Ca 0.02 0.01 0.03 0.00 -1.27 0.00 0.00 60.65 59.45 1u3a h LYS 183 Cb 0.24 0.04 -0.03 0.00 -0.41 0.00 0.00 32.23 32.07 1u3a h LYS 183 CO -0.08 -0.10 0.02 -0.92 -2.27 0.00 0.00 179.45 176.10 1u3a h TYR 184 N -0.16 0.03 -0.95 1.91 3.20 -0.33 -1.65 116.97 119.02 1u3a h TYR 184 Ca 0.12 0.01 0.05 0.00 3.14 0.00 0.00 58.73 62.05 1u3a h TYR 184 Cb 0.34 0.02 -0.06 0.00 1.54 0.00 0.00 36.73 38.57 1u3a h TYR 184 CO -0.30 -0.01 0.62 -0.07 -1.64 0.00 0.00 178.16 176.76 1u3a h LEU 185 N 0.10 1.01 -2.28 2.82 -0.00 0.08 -1.95 115.31 115.08 1u3a h LEU 185 Ca 0.10 -0.00 -0.01 0.00 -0.00 0.00 0.00 57.88 57.97 1u3a h LEU 185 Cb 0.11 -0.22 -0.00 0.00 -0.00 0.00 0.00 40.66 40.54 1u3a h LEU 185 CO -0.15 0.68 -0.02 0.77 -0.00 0.00 0.00 178.44 179.71 1u3a h SER 186 N 1.16 0.00 -0.10 -0.43 4.64 0.71 -0.83 113.55 118.70 1u3a h SER 186 Ca 0.39 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.71 1u3a h SER 186 Cb 0.08 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.17 1u3a h SER 186 CO -0.13 0.02 0.00 -0.62 -0.87 0.00 0.00 176.83 175.23 1u3a n GLU 187 N -3.23 2.25 0.00 4.77 1.02 -0.75 -5.06 120.64 119.65 1u3a n GLU 187 Ca -0.02 -1.84 0.14 0.00 -0.02 0.00 0.00 57.16 55.43 1u3a n GLU 187 Cb 0.18 -1.47 0.62 0.00 -0.02 0.00 0.00 31.44 30.74 1u3a n GLU 187 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48