#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i9c n PHE 2 N 0.00 1.06 -3.64 1.12 7.35 -1.26 -4.38 117.46 117.70 3i9c n PHE 2 Ca 0.00 0.84 -0.04 0.00 -0.76 0.00 0.00 57.45 57.49 3i9c n PHE 2 Cb 0.00 -2.21 -0.07 0.00 0.35 0.00 0.00 39.48 37.55 3i9c n PHE 2 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 3i9c s ALA 3 N 0.19 -2.16 -0.31 3.13 0.00 -1.01 0.10 121.76 121.69 3i9c s ALA 3 Ca 0.86 2.18 -0.08 0.00 0.00 0.00 0.00 51.96 54.92 3i9c s ALA 3 Cb -1.09 -1.62 0.01 0.00 0.00 0.00 0.00 23.12 20.42 3i9c s ALA 3 CO 0.52 -0.33 0.12 0.42 0.00 0.00 0.00 175.76 176.49 3i9c s ILE 4 N 1.19 4.27 0.28 0.00 1.09 -0.96 0.69 121.20 127.76 3i9c s ILE 4 Ca -0.07 -0.64 0.08 0.00 -1.10 0.00 0.00 60.65 58.92 3i9c s ILE 4 Cb -0.04 -3.23 -0.03 0.00 -1.06 0.00 0.00 42.46 38.10 3i9c s ILE 4 CO -0.14 0.02 0.19 0.54 -0.10 0.00 0.00 174.94 175.45 3i9c s VAL 5 N 1.54 3.96 -0.33 2.92 0.11 -0.90 -1.73 120.40 125.97 3i9c s VAL 5 Ca 0.03 -1.48 -0.01 0.00 -2.93 0.00 0.00 61.98 57.58 3i9c s VAL 5 Cb -0.17 -3.24 0.12 0.00 -1.53 0.00 0.00 36.38 31.55 3i9c s VAL 5 CO 0.04 -0.29 0.17 -0.75 -3.33 0.00 0.00 175.10 170.94 3i9c s LYS 6 N -3.86 0.51 0.02 1.54 2.20 -1.26 0.15 119.74 119.04 3i9c s LYS 6 Ca 0.35 -1.07 0.03 0.00 -0.36 0.00 0.00 55.97 54.93 3i9c s LYS 6 Cb -0.07 -1.44 -0.02 0.00 -1.51 0.00 0.00 37.83 34.79 3i9c s LYS 6 CO 0.25 -1.11 -0.11 -0.08 -0.36 0.00 0.00 175.35 173.94 3i9c s THR 7 N 1.45 0.82 0.00 3.43 -1.32 -0.73 -4.78 115.64 114.51 3i9c s THR 7 Ca 0.14 -0.78 0.00 0.00 -1.21 0.00 0.00 61.69 59.83 3i9c s THR 7 Cb -0.20 -0.75 0.00 0.00 -1.51 0.00 0.00 72.50 70.04 3i9c s THR 7 CO -0.17 -0.02 0.00 0.61 -2.21 0.00 0.00 174.62 172.84 3i9c n GLY 8 N 2.16 1.54 0.00 6.08 0.00 -1.26 -3.36 105.19 110.35 3i9c n GLY 8 Ca -0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.85 3i9c n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i9c n GLY 9 N -2.00 0.73 2.27 -0.02 0.00 -1.26 -4.94 105.19 99.98 3i9c n GLY 9 Ca 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.83 3i9c n GLY 9 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3i9c n LYS 10 N -1.03 1.04 -4.18 1.61 4.01 -1.21 -5.16 118.16 113.24 3i9c n LYS 10 Ca 0.00 -2.32 -0.15 0.00 -0.51 0.00 0.00 58.31 55.33 3i9c n LYS 10 Cb 0.00 0.83 -0.11 0.00 -0.51 0.00 0.00 35.03 35.24 3i9c n LYS 10 CO 0.00 0.00 0.00 -0.65 -1.11 0.00 0.00 177.40 175.64 3i9c s GLN 11 N -3.12 0.87 0.32 1.97 -0.21 -1.26 -1.78 119.66 116.46 3i9c s GLN 11 Ca 0.05 -1.18 0.07 0.00 0.02 0.00 0.00 55.36 54.31 3i9c s GLN 11 Cb 0.00 -0.56 -0.02 0.00 1.00 0.00 0.00 33.01 33.43 3i9c s GLN 11 CO 0.03 0.09 0.24 0.66 -2.12 0.00 0.00 175.29 174.18 3i9c n TYR 12 N 0.51 -0.56 -3.88 0.91 4.01 0.12 -4.96 117.16 113.31 3i9c n TYR 12 Ca -0.16 -2.58 -0.30 0.00 -0.16 0.00 0.00 57.90 54.70 3i9c n TYR 12 Cb 0.58 0.21 -0.14 0.00 -0.31 0.00 0.00 39.34 39.68 3i9c n TYR 12 CO 0.00 0.00 0.00 0.50 -0.46 0.00 0.00 176.86 176.90 3i9c s ARG 13 N -3.30 1.46 0.05 -0.72 3.52 -1.26 -2.13 118.95 116.57 3i9c s ARG 13 Ca 0.33 -2.00 -0.11 0.00 -0.13 0.00 0.00 55.73 53.82 3i9c s ARG 13 Cb 0.02 -2.85 -0.06 0.00 -1.56 0.00 0.00 34.95 30.50 3i9c s ARG 13 CO 0.24 -1.05 0.39 0.14 -0.81 0.00 0.00 175.30 174.21 3i9c s VAL 14 N 0.54 5.09 0.26 7.11 -7.23 0.22 -4.91 120.40 121.47 3i9c s VAL 14 Ca 0.14 0.56 0.04 0.00 -1.81 0.00 0.00 61.98 60.91 3i9c s VAL 14 Cb -0.22 -3.66 -0.06 0.00 0.56 0.00 0.00 36.38 33.01 3i9c s VAL 14 CO -0.07 0.39 -0.00 -0.70 -0.31 0.00 0.00 175.10 174.41 3i9c s GLU 15 N -1.63 1.45 0.27 4.82 2.56 -1.26 -2.40 118.70 122.51 3i9c s GLU 15 Ca 0.30 -1.75 -0.29 0.00 0.00 0.00 0.00 54.97 53.23 3i9c s GLU 15 Cb -0.15 -0.78 -0.09 0.00 2.00 0.00 0.00 34.13 35.11 3i9c s GLU 15 CO 0.16 -0.09 1.02 -1.25 -0.56 0.00 0.00 175.26 174.54 3i9c s PRO 16 N -3.84 4.69 0.00 4.30 0.04 -1.26 -3.44 135.00 135.49 3i9c s PRO 16 Ca 0.30 1.63 0.00 0.00 0.04 0.00 0.00 61.00 62.97 3i9c s PRO 16 Cb 0.06 -3.16 0.00 0.00 0.04 0.00 0.00 34.50 31.44 3i9c s PRO 16 CO 0.11 0.32 0.00 0.41 0.04 0.00 0.00 177.00 177.88 3i9c n GLY 17 N 1.21 2.27 3.69 0.56 0.00 -0.15 -4.95 105.19 107.82 3i9c n GLY 17 Ca -0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.59 3i9c n GLY 17 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3i9c s LEU 18 N 0.00 4.27 -0.46 0.99 0.20 -1.22 -4.83 118.68 117.63 3i9c s LEU 18 Ca 0.00 1.78 -0.26 0.00 0.69 0.00 0.00 54.13 56.34 3i9c s LEU 18 Cb 0.00 -3.56 0.03 0.00 -0.43 0.00 0.00 46.19 42.23 3i9c s LEU 18 CO 0.00 -0.57 0.98 -1.59 -0.29 0.00 0.00 176.35 174.88 3i9c s LYS 19 N 2.20 3.61 -0.15 1.98 0.00 -1.26 -2.83 119.74 123.29 3i9c s LYS 19 Ca 0.55 0.31 -0.03 0.00 0.00 0.00 0.00 55.97 56.80 3i9c s LYS 19 Cb -0.24 -3.91 -0.02 0.00 0.00 0.00 0.00 37.83 33.66 3i9c s LYS 19 CO 0.21 -1.24 -0.07 -1.17 0.00 0.00 0.00 175.35 173.09 3i9c s LEU 20 N 3.91 3.06 -0.37 2.77 2.96 -0.32 -4.99 118.68 125.70 3i9c s LEU 20 Ca 0.40 -0.21 -0.17 0.00 -0.22 0.00 0.00 54.13 53.93 3i9c s LEU 20 Cb -0.09 -1.73 0.00 0.00 0.50 0.00 0.00 46.19 44.87 3i9c s LEU 20 CO 0.27 0.15 0.45 -0.60 -1.32 0.00 0.00 176.35 175.30 3i9c s ARG 21 N 0.46 3.45 0.39 1.98 3.52 -1.26 -0.41 118.95 127.08 3i9c s ARG 21 Ca -0.05 -0.41 0.04 0.00 -0.13 0.00 0.00 55.73 55.17 3i9c s ARG 21 Cb -0.15 -3.86 -0.05 0.00 -1.56 0.00 0.00 34.95 29.34 3i9c s ARG 21 CO 0.03 -0.68 0.06 0.54 -0.81 0.00 0.00 175.30 174.44 3i9c s VAL 22 N 2.23 1.15 0.99 7.11 0.11 0.16 -4.95 120.40 127.20 3i9c s VAL 22 Ca 0.15 -2.00 -0.14 0.00 -2.93 0.00 0.00 61.98 57.06 3i9c s VAL 22 Cb -0.16 -2.60 0.05 0.00 -1.53 0.00 0.00 36.38 32.14 3i9c s VAL 22 CO 0.13 0.00 0.29 1.21 -3.33 0.00 0.00 175.10 173.40 3i9c n GLU 23 N -0.89 -0.60 -2.64 1.54 4.07 -1.26 0.65 120.64 121.52 3i9c n GLU 23 Ca -0.07 -0.14 -0.42 0.00 -0.06 0.00 0.00 57.16 56.47 3i9c n GLU 23 Cb 0.66 -1.80 -0.03 0.00 -0.06 0.00 0.00 31.44 30.21 3i9c n GLU 23 CO 0.00 0.00 0.00 0.21 -0.06 0.00 0.00 177.13 177.28 3i9c s LYS 24 N -3.56 4.45 0.38 5.31 2.20 -1.25 -3.83 119.74 123.44 3i9c s LYS 24 Ca 0.56 1.47 0.04 0.00 -0.36 0.00 0.00 55.97 57.68 3i9c s LYS 24 Cb -0.19 -3.51 0.04 0.00 -1.51 0.00 0.00 37.83 32.66 3i9c s LYS 24 CO 0.67 -0.26 0.31 1.28 -0.36 0.00 0.00 175.35 177.00 3i9c n LEU 25 N 4.63 0.00 -4.11 5.43 4.77 -1.26 -4.99 117.00 121.46 3i9c n LEU 25 Ca 0.08 -1.92 -0.37 0.00 -0.03 0.00 0.00 56.01 53.78 3i9c n LEU 25 Cb 0.49 -0.06 -0.07 0.00 -2.33 0.00 0.00 43.42 41.45 3i9c n LEU 25 CO 0.53 -0.50 0.30 -0.62 -1.33 0.00 0.00 177.39 175.77 3i9c s ASP 26 N -3.23 5.90 -0.05 -1.43 -1.08 -1.26 -5.03 116.67 110.49 3i9c s ASP 26 Ca 0.24 -3.53 -0.13 0.00 -0.52 0.00 0.00 52.55 48.61 3i9c s ASP 26 Cb -0.02 -1.91 0.02 0.00 -1.46 0.00 0.00 42.92 39.55 3i9c s ASP 26 CO 0.15 -0.23 0.30 0.00 0.52 0.00 0.00 175.17 175.91 3i9c s ALA 27 N -1.07 -0.74 0.72 3.66 0.00 -1.26 -5.16 121.76 117.91 3i9c s ALA 27 Ca 0.25 0.50 -0.11 0.00 0.00 0.00 0.00 51.96 52.60 3i9c s ALA 27 Cb -0.10 -0.15 0.02 0.00 0.00 0.00 0.00 23.12 22.89 3i9c s ALA 27 CO -0.11 -0.21 1.08 -1.21 0.00 0.00 0.00 175.76 175.32 3i9c s GLU 28 N -0.75 2.78 0.00 0.00 8.01 -1.26 -4.89 118.70 122.59 3i9c s GLU 28 Ca -0.08 0.59 0.00 0.00 0.01 0.00 0.00 54.97 55.49 3i9c s GLU 28 Cb -0.04 -2.00 0.00 0.00 -4.31 0.00 0.00 34.13 27.78 3i9c s GLU 28 CO 0.03 -1.12 0.03 -2.30 0.01 0.00 0.00 175.26 171.91 3i9c n PRO 29 N -3.09 0.05 -0.01 0.39 -0.02 -1.26 -3.54 135.00 127.52 3i9c n PRO 29 Ca 0.07 0.00 -0.05 0.00 -2.02 0.00 0.00 63.50 61.50 3i9c n PRO 29 Cb 0.56 -1.02 -0.02 0.00 -0.02 0.00 0.00 33.50 33.01 3i9c n PRO 29 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3i9c n GLY 30 N 0.15 -0.18 2.86 -1.23 0.00 -1.26 -4.06 105.19 101.47 3i9c n GLY 30 Ca 0.00 -0.08 -0.35 0.00 0.00 0.00 0.00 46.02 45.59 3i9c n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i9c n ALA 31 N -3.67 -5.42 -3.33 4.61 0.00 -1.23 -4.54 120.51 106.92 3i9c n ALA 31 Ca -0.08 -0.84 -0.27 0.00 0.00 0.00 0.00 53.44 52.25 3i9c n ALA 31 Cb 0.31 -1.00 -0.07 0.00 0.00 0.00 0.00 19.45 18.69 3i9c n ALA 31 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 3i9c n THR 32 N -2.63 2.41 -1.61 0.00 -1.04 -1.26 -1.79 114.28 108.36 3i9c n THR 32 Ca -0.02 -5.26 -0.44 0.00 -2.04 0.00 0.00 64.05 56.29 3i9c n THR 32 Cb 0.58 -1.97 -0.01 0.00 -1.82 0.00 0.00 70.33 67.11 3i9c n THR 32 CO 0.00 0.00 0.00 0.52 -0.64 0.00 0.00 175.07 174.95 3i9c n VAL 33 N 0.67 2.02 -3.98 12.58 0.31 -0.91 -4.60 118.33 124.42 3i9c n VAL 33 Ca 0.30 -0.50 -0.22 0.00 -0.01 0.00 0.00 64.34 63.91 3i9c n VAL 33 Cb 0.41 -1.09 -0.05 0.00 -0.91 0.00 0.00 33.84 32.21 3i9c n VAL 33 CO 0.00 0.00 0.00 -0.70 -1.32 0.00 0.00 176.83 174.81 3i9c s GLU 34 N -1.64 2.63 -0.18 5.55 2.12 -1.26 -1.63 118.70 124.29 3i9c s GLU 34 Ca 0.58 -1.33 -0.04 0.00 0.36 0.00 0.00 54.97 54.54 3i9c s GLU 34 Cb -0.67 -2.38 0.06 0.00 0.26 0.00 0.00 34.13 31.40 3i9c s GLU 34 CO 0.60 0.17 0.06 -0.48 -0.54 0.00 0.00 175.26 175.07 3i9c s LEU 35 N -3.90 0.84 -0.28 2.70 -0.00 -1.02 -4.98 118.68 112.05 3i9c s LEU 35 Ca 0.38 -0.72 -0.19 0.00 -0.00 0.00 0.00 54.13 53.60 3i9c s LEU 35 Cb -0.05 -0.45 -0.21 0.00 -0.00 0.00 0.00 46.19 45.47 3i9c s LEU 35 CO 0.25 -0.32 1.41 -0.81 -0.00 0.00 0.00 176.35 176.88 3i9c n PRO 36 N 5.14 0.02 0.00 1.48 -0.04 -1.26 -4.16 135.00 136.19 3i9c n PRO 36 Ca -0.08 -0.83 0.00 0.00 -0.04 0.00 0.00 63.50 62.55 3i9c n PRO 36 Cb 0.48 -2.35 0.00 0.00 -0.04 0.00 0.00 33.50 31.59 3i9c n PRO 36 CO 0.00 0.00 0.00 1.33 -0.04 0.00 0.00 175.50 176.79 3i9c n VAL 37 N 6.46 0.00 -2.68 0.52 0.24 -1.26 -4.85 118.33 116.75 3i9c n VAL 37 Ca 0.29 0.00 -0.06 0.00 -2.04 0.00 0.00 64.34 62.53 3i9c n VAL 37 Cb 0.41 0.00 0.01 0.00 -1.47 0.00 0.00 33.84 32.79 3i9c n VAL 37 CO 0.00 0.00 0.00 0.18 -2.14 0.00 0.00 176.83 174.87 3i9c n LEU 38 N 0.00 -7.29 -0.81 1.34 4.77 -0.90 -4.16 117.00 109.95 3i9c n LEU 38 Ca 0.00 0.56 0.13 0.00 -0.03 0.00 0.00 56.01 56.66 3i9c n LEU 38 Cb 0.00 -3.13 0.26 0.00 -2.33 0.00 0.00 43.42 38.22 3i9c n LEU 38 CO 0.00 -2.17 0.72 0.18 -1.33 0.00 0.00 177.39 174.79 3i9c n LEU 39 N -0.23 2.50 -3.65 2.23 4.32 -0.70 -2.08 117.00 119.39 3i9c n LEU 39 Ca 0.10 -0.88 -0.13 0.00 -0.02 0.00 0.00 56.01 55.08 3i9c n LEU 39 Cb 0.37 -0.03 -0.07 0.00 -1.62 0.00 0.00 43.42 42.06 3i9c n LEU 39 CO 0.42 0.44 0.36 -0.76 -1.22 0.00 0.00 177.39 176.63 3i9c s LEU 40 N -1.92 -0.61 0.48 2.23 1.43 -1.26 -3.34 118.68 115.69 3i9c s LEU 40 Ca 0.32 1.37 0.06 0.00 -1.03 0.00 0.00 54.13 54.85 3i9c s LEU 40 Cb 0.20 2.29 0.00 0.00 0.03 0.00 0.00 46.19 48.72 3i9c s LEU 40 CO 0.31 -0.23 0.32 -0.83 0.23 0.00 0.00 176.35 176.15 3i9c s GLY 41 N 0.57 2.35 0.03 -3.19 0.00 -1.26 -2.26 107.32 103.56 3i9c s GLY 41 Ca -0.02 -1.55 -0.27 0.00 0.00 0.00 0.00 44.72 42.89 3i9c s GLY 41 CO -0.03 -1.90 1.34 -1.33 0.00 0.00 0.00 173.10 171.18 3i9c h GLY 42 N 1.00 -0.58 -5.34 0.20 0.00 -0.64 -3.36 103.07 94.36 3i9c h GLY 42 Ca -0.40 0.21 -0.69 0.00 0.00 0.00 0.00 47.33 46.46 3i9c h GLY 42 CO 0.61 -0.21 2.66 1.18 0.00 0.00 0.00 176.54 180.79 3i9c n GLU 43 N -5.24 4.14 -0.04 4.80 -0.58 -1.26 -4.76 120.64 117.70 3i9c n GLU 43 Ca -0.10 -2.95 0.01 0.00 -0.42 0.00 0.00 57.16 53.69 3i9c n GLU 43 Cb 0.28 -2.64 -0.00 0.00 -0.57 0.00 0.00 31.44 28.52 3i9c n GLU 43 CO 0.00 0.00 0.00 0.36 -0.48 0.00 0.00 177.13 177.01 3i9c n LYS 44 N 2.26 -0.07 0.00 3.49 2.85 -1.26 -4.51 118.16 120.91 3i9c n LYS 44 Ca 0.66 0.05 0.00 0.00 -1.05 0.00 0.00 58.31 57.97 3i9c n LYS 44 Cb 0.28 -0.09 0.00 0.00 -0.65 0.00 0.00 35.03 34.57 3i9c n LYS 44 CO 0.00 0.00 0.00 0.25 -0.05 0.00 0.00 177.40 177.60 3i9c n THR 45 N -0.36 0.00 0.35 0.58 -2.24 -1.26 -4.45 114.28 106.89 3i9c n THR 45 Ca 0.00 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.78 3i9c n THR 45 Cb 0.02 0.00 0.02 0.00 -2.10 0.00 0.00 70.33 68.27 3i9c n THR 45 CO 0.00 0.00 0.00 0.55 -0.57 0.00 0.00 175.07 175.05 3i9c n VAL 46 N -0.40 0.00 -1.53 2.28 3.14 -1.26 -4.64 118.33 115.92 3i9c n VAL 46 Ca 0.00 0.00 -0.14 0.00 -2.96 0.00 0.00 64.34 61.24 3i9c n VAL 46 Cb 0.00 -0.48 -0.10 0.00 -1.06 0.00 0.00 33.84 32.20 3i9c n VAL 46 CO 0.00 0.00 0.00 0.55 -6.46 0.00 0.00 176.83 170.92 3i9c n VAL 47 N -0.57 0.00 -2.61 1.55 3.14 -1.26 -4.06 118.33 114.52 3i9c n VAL 47 Ca 0.01 -0.38 -0.41 0.00 -2.96 0.00 0.00 64.34 60.59 3i9c n VAL 47 Cb 0.00 -1.67 -0.04 0.00 -1.06 0.00 0.00 33.84 31.07 3i9c n VAL 47 CO 0.00 0.00 0.00 -0.83 -6.46 0.00 0.00 176.83 169.54 3i9c s GLY 48 N 8.58 2.93 0.00 7.55 0.00 -1.21 -5.03 107.32 120.13 3i9c s GLY 48 Ca 0.91 0.71 0.00 0.00 0.00 0.00 0.00 44.72 46.34 3i9c s GLY 48 CO 0.16 1.55 0.00 2.41 0.00 0.00 0.00 173.10 177.22 3i9c n THR 49 N 2.47 0.00 0.28 0.90 -1.04 -1.26 -4.24 114.28 111.39 3i9c n THR 49 Ca 0.02 0.00 -0.13 0.00 -2.04 0.00 0.00 64.05 61.90 3i9c n THR 49 Cb 0.47 -0.34 -0.07 0.00 -1.82 0.00 0.00 70.33 68.58 3i9c n THR 49 CO 0.00 0.00 0.00 -0.65 -0.64 0.00 0.00 175.07 173.78 3i9c h PRO 50 N 0.00 -0.72 -5.52 -2.82 0.11 -1.97 -3.46 132.00 117.62 3i9c h PRO 50 Ca 0.00 0.05 -0.48 0.00 0.11 0.00 0.00 66.00 65.68 3i9c h PRO 50 Cb 0.00 0.16 -0.14 0.00 0.11 0.00 0.00 31.00 31.13 3i9c h PRO 50 CO 0.00 -0.44 -0.69 0.08 -0.21 0.00 0.00 178.00 176.74 3i9c s VAL 51 N -4.35 1.66 -0.30 3.15 1.01 -1.26 -4.75 120.40 115.56 3i9c s VAL 51 Ca -0.13 -2.15 -0.21 0.00 0.00 0.00 0.00 61.98 59.49 3i9c s VAL 51 Cb 0.01 -2.33 -0.01 0.00 0.00 0.00 0.00 36.38 34.06 3i9c s VAL 51 CO 0.41 -0.38 0.67 -0.69 0.00 0.00 0.00 175.10 175.10 3i9c s VAL 52 N -3.01 4.90 -0.04 2.92 1.01 -0.88 -4.70 120.40 120.60 3i9c s VAL 52 Ca 0.27 0.94 -0.40 0.00 0.00 0.00 0.00 61.98 62.80 3i9c s VAL 52 Cb 0.02 -4.04 -0.19 0.00 0.00 0.00 0.00 36.38 32.18 3i9c s VAL 52 CO 0.10 -0.17 1.25 -0.62 0.00 0.00 0.00 175.10 175.67 3i9c n GLU 53 N 5.96 0.42 0.00 2.72 -0.58 -1.26 -3.37 120.64 124.53 3i9c n GLU 53 Ca 0.00 0.15 0.00 0.00 -0.42 0.00 0.00 57.16 56.89 3i9c n GLU 53 Cb 0.49 -1.71 0.00 0.00 -0.57 0.00 0.00 31.44 29.65 3i9c n GLU 53 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3i9c n GLY 54 N 2.24 1.59 0.00 0.62 0.00 -1.26 -4.93 105.19 103.45 3i9c n GLY 54 Ca 0.21 0.27 0.00 0.00 0.00 0.00 0.00 46.02 46.50 3i9c n GLY 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i9c n ALA 55 N 0.33 -0.55 -3.37 4.61 0.00 -1.22 -4.99 120.51 115.32 3i9c n ALA 55 Ca 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.35 3i9c n ALA 55 Cb 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.41 3i9c n ALA 55 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 3i9c s SER 56 N 0.00 -0.07 -0.01 0.00 1.04 -0.62 -4.59 113.70 109.45 3i9c s SER 56 Ca 0.00 -0.90 0.07 0.00 0.48 0.00 0.00 55.95 55.60 3i9c s SER 56 Cb 0.00 0.64 -0.02 0.00 0.10 0.00 0.00 66.02 66.74 3i9c s SER 56 CO 0.00 -1.23 -0.22 -0.69 0.98 0.00 0.00 173.24 172.08 3i9c s VAL 57 N -3.84 1.74 -0.34 5.02 1.01 -1.26 -2.10 120.40 120.62 3i9c s VAL 57 Ca 0.20 -0.98 -0.09 0.00 0.00 0.00 0.00 61.98 61.11 3i9c s VAL 57 Cb -0.02 -1.45 0.02 0.00 0.00 0.00 0.00 36.38 34.93 3i9c s VAL 57 CO 0.09 0.46 0.15 -0.69 0.00 0.00 0.00 175.10 175.11 3i9c s VAL 58 N -0.55 4.26 0.12 2.92 1.01 -1.26 -2.43 120.40 124.47 3i9c s VAL 58 Ca 0.08 -0.86 0.09 0.00 0.00 0.00 0.00 61.98 61.29 3i9c s VAL 58 Cb -0.09 -3.34 -0.04 0.00 0.00 0.00 0.00 36.38 32.92 3i9c s VAL 58 CO -0.00 -0.14 -0.22 0.00 0.00 0.00 0.00 175.10 174.74 3i9c s ALA 59 N 1.51 2.01 -0.08 5.51 0.00 -0.64 0.11 121.76 130.18 3i9c s ALA 59 Ca 0.01 -1.36 -0.16 0.00 0.00 0.00 0.00 51.96 50.46 3i9c s ALA 59 Cb -0.19 -0.27 -0.05 0.00 0.00 0.00 0.00 23.12 22.61 3i9c s ALA 59 CO 0.05 0.39 0.40 -1.21 0.00 0.00 0.00 175.76 175.39 3i9c s GLU 60 N -2.12 4.13 0.00 0.00 2.02 -0.29 -2.15 118.70 120.29 3i9c s GLU 60 Ca 0.10 0.34 0.00 0.00 0.02 0.00 0.00 54.97 55.44 3i9c s GLU 60 Cb -0.09 -3.34 0.00 0.00 0.10 0.00 0.00 34.13 30.80 3i9c s GLU 60 CO 0.05 0.41 0.91 1.55 0.02 0.00 0.00 175.26 178.20 3i9c n VAL 61 N 2.84 0.00 0.00 2.63 3.14 -0.74 -2.30 118.33 123.90 3i9c n VAL 61 Ca -0.11 1.37 0.00 0.00 -2.96 0.00 0.00 64.34 62.63 3i9c n VAL 61 Cb 0.52 -1.83 0.00 0.00 -1.06 0.00 0.00 33.84 31.47 3i9c n VAL 61 CO 0.00 0.00 0.00 -0.11 -6.46 0.00 0.00 176.83 170.26 3i9c n LEU 62 N -2.85 0.00 -4.88 6.55 7.94 -1.26 -3.83 117.00 118.68 3i9c n LEU 62 Ca 0.00 0.00 -0.30 0.00 -1.11 0.00 0.00 56.01 54.60 3i9c n LEU 62 Cb 0.00 0.00 0.03 0.00 0.53 0.00 0.00 43.42 43.98 3i9c n LEU 62 CO 0.00 0.00 0.74 -0.83 -1.11 0.00 0.00 177.39 176.19 3i9c s GLY 63 N 0.00 1.64 -0.30 -3.96 0.00 -0.68 -4.54 107.32 99.47 3i9c s GLY 63 Ca 0.00 -0.23 -0.02 0.00 0.00 0.00 0.00 44.72 44.47 3i9c s GLY 63 CO 0.00 0.10 0.62 -1.58 0.00 0.00 0.00 173.10 172.24 3i9c s HIS 64 N -3.28 -1.54 0.00 1.90 2.46 -1.26 -1.29 115.29 112.28 3i9c s HIS 64 Ca 0.57 1.74 0.00 0.00 0.47 0.00 0.00 55.06 57.84 3i9c s HIS 64 Cb -0.11 0.58 0.00 0.00 -0.13 0.00 0.00 32.58 32.92 3i9c s HIS 64 CO 0.53 -0.84 0.00 0.41 -2.47 0.00 0.00 174.74 172.37 3i9c n GLY 65 N 5.43 1.38 3.78 1.59 0.00 0.20 -5.00 105.19 112.56 3i9c n GLY 65 Ca -0.02 -0.68 -0.36 0.00 0.00 0.00 0.00 46.02 44.96 3i9c n GLY 65 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 3i9c s ARG 66 N -2.00 3.56 0.00 1.61 1.70 -1.26 -0.93 118.95 121.63 3i9c s ARG 66 Ca 0.00 1.63 0.00 0.00 -0.47 0.00 0.00 55.73 56.89 3i9c s ARG 66 Cb 0.00 -2.16 0.00 0.00 -0.57 0.00 0.00 34.95 32.22 3i9c s ARG 66 CO 0.00 -0.68 0.00 0.41 -1.08 0.00 0.00 175.30 173.95 3i9c n GLY 67 N 0.22 1.26 3.71 3.88 0.00 -0.44 -4.84 105.19 108.98 3i9c n GLY 67 Ca 0.10 -1.59 -0.36 0.00 0.00 0.00 0.00 46.02 44.17 3i9c n GLY 67 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i9c s LYS 68 N 1.56 4.18 0.12 1.61 -0.14 -1.26 -4.84 119.74 120.97 3i9c s LYS 68 Ca 0.00 -0.13 -0.35 0.00 -1.36 0.00 0.00 55.97 54.14 3i9c s LYS 68 Cb 0.00 -3.45 -0.14 0.00 -1.68 0.00 0.00 37.83 32.55 3i9c s LYS 68 CO 0.00 0.21 1.55 1.17 -0.76 0.00 0.00 175.35 177.52 3i9c n LYS 69 N 3.76 1.90 0.00 1.68 4.81 -1.26 -4.85 118.16 124.20 3i9c n LYS 69 Ca -0.14 0.69 0.12 0.00 -0.87 0.00 0.00 58.31 58.11 3i9c n LYS 69 Cb 0.52 -2.43 0.26 0.00 0.02 0.00 0.00 35.03 33.39 3i9c n LYS 69 CO 0.00 0.00 0.00 -0.89 1.17 0.00 0.00 177.40 177.68 3i9c n ILE 70 N 3.36 0.00 0.00 3.15 5.41 -0.25 -4.94 119.36 126.08 3i9c n ILE 70 Ca 0.18 -0.08 0.00 0.00 1.00 0.00 0.00 62.75 63.85 3i9c n ILE 70 Cb 0.26 0.47 0.00 0.00 -0.71 0.00 0.00 39.64 39.66 3i9c n ILE 70 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 176.55 176.44 3i9c n LEU 71 N -0.98 0.00 0.00 1.39 7.94 -1.25 -4.77 117.00 119.33 3i9c n LEU 71 Ca 0.09 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.99 3i9c n LEU 71 Cb 0.35 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.30 3i9c n LEU 71 CO 0.31 0.00 0.00 0.52 -1.11 0.00 0.00 177.39 177.11 3i9c n VAL 72 N 0.00 0.00 -4.26 1.96 0.31 -1.26 -2.33 118.33 112.74 3i9c n VAL 72 Ca 0.00 0.00 -0.14 0.00 -0.01 0.00 0.00 64.34 64.19 3i9c n VAL 72 Cb 0.00 0.00 -0.10 0.00 -0.91 0.00 0.00 33.84 32.83 3i9c n VAL 72 CO 0.00 0.00 0.00 -0.94 -1.32 0.00 0.00 176.83 174.57 3i9c s SER 73 N 0.00 0.73 0.23 4.52 1.04 -1.26 -4.62 113.70 114.35 3i9c s SER 73 Ca 0.00 -1.39 0.11 0.00 0.48 0.00 0.00 55.95 55.16 3i9c s SER 73 Cb 0.00 0.26 -0.05 0.00 0.10 0.00 0.00 66.02 66.33 3i9c s SER 73 CO 0.00 -0.78 -0.18 -0.75 0.98 0.00 0.00 173.24 172.52 3i9c s LYS 74 N -4.09 1.75 -0.02 4.02 2.20 -1.05 -5.03 119.74 117.52 3i9c s LYS 74 Ca 0.38 -1.58 -0.00 0.00 -0.36 0.00 0.00 55.97 54.41 3i9c s LYS 74 Cb 0.07 -1.90 0.02 0.00 -1.51 0.00 0.00 37.83 34.52 3i9c s LYS 74 CO 0.13 0.37 0.03 0.12 -0.36 0.00 0.00 175.35 175.64 3i9c s PHE 75 N -2.09 0.01 -0.13 4.03 2.19 -1.26 -2.79 117.98 117.94 3i9c s PHE 75 Ca 0.26 0.11 0.00 0.00 0.33 0.00 0.00 56.93 57.64 3i9c s PHE 75 Cb -0.07 -0.16 -0.01 0.00 -1.31 0.00 0.00 43.02 41.47 3i9c s PHE 75 CO 0.14 -0.07 -0.14 0.15 1.83 0.00 0.00 175.22 177.13 3i9c s LYS 76 N 0.75 3.32 0.22 10.12 3.01 -1.24 -5.04 119.74 130.88 3i9c s LYS 76 Ca -0.06 -0.72 -0.30 0.00 -1.01 0.00 0.00 55.97 53.88 3i9c s LYS 76 Cb -0.09 -2.60 -0.10 0.00 -1.01 0.00 0.00 37.83 34.03 3i9c s LYS 76 CO -0.02 0.17 1.42 0.00 0.51 0.00 0.00 175.35 177.43 3i9c s ALA 77 N 0.45 3.62 -1.30 5.17 0.00 -1.26 -3.23 121.76 125.20 3i9c s ALA 77 Ca -0.11 1.27 -0.09 0.00 0.00 0.00 0.00 51.96 53.04 3i9c s ALA 77 Cb -0.16 -3.55 -0.00 0.00 0.00 0.00 0.00 23.12 19.41 3i9c s ALA 77 CO 0.05 -0.70 0.56 0.36 0.00 0.00 0.00 175.76 176.04 3i9c n LYS 78 N 2.62 -2.54 0.00 0.00 2.85 -1.26 -4.76 118.16 115.07 3i9c n LYS 78 Ca 0.07 0.41 0.00 0.00 -1.05 0.00 0.00 58.31 57.75 3i9c n LYS 78 Cb 0.41 -4.33 0.00 0.00 -0.65 0.00 0.00 35.03 30.46 3i9c n LYS 78 CO 0.00 0.00 0.00 1.33 -0.05 0.00 0.00 177.40 178.68 3i9c n VAL 79 N -4.36 0.00 0.00 0.58 0.24 -1.25 -5.19 118.33 108.36 3i9c n VAL 79 Ca -0.23 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.07 3i9c n VAL 79 Cb 0.65 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 33.02 3i9c n VAL 79 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3i9c n GLN 80 N -1.99 0.00 -4.25 7.34 3.00 -1.20 -5.09 117.38 115.19 3i9c n GLN 80 Ca 0.00 0.00 -0.15 0.00 -0.01 0.00 0.00 57.00 56.84 3i9c n GLN 80 Cb 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 30.24 30.14 3i9c n GLN 80 CO 0.00 0.00 0.00 1.52 0.00 0.00 0.00 177.06 178.58 3i9c s TYR 81 N -2.38 1.29 -0.03 1.08 1.13 -1.26 -3.73 117.35 113.45 3i9c s TYR 81 Ca 0.00 -0.74 0.07 0.00 -1.41 0.00 0.00 57.07 54.99 3i9c s TYR 81 Cb 0.00 -0.65 -0.01 0.00 -1.10 0.00 0.00 41.96 40.19 3i9c s TYR 81 CO 0.00 0.10 -0.23 1.03 -2.51 0.00 0.00 175.55 173.94 3i9c s ARG 82 N -3.67 1.99 0.00 -3.49 3.00 -1.12 -5.05 118.95 110.61 3i9c s ARG 82 Ca 0.16 -0.82 0.00 0.00 0.00 0.00 0.00 55.73 55.08 3i9c s ARG 82 Cb 0.02 -1.85 0.00 0.00 0.00 0.00 0.00 34.95 33.12 3i9c s ARG 82 CO 0.01 0.45 0.00 0.54 0.00 0.00 0.00 175.30 176.30 3i9c n ARG 83 N 2.67 0.00 -1.90 3.54 3.00 -1.26 -2.53 116.66 120.17 3i9c n ARG 83 Ca -0.16 0.00 0.00 0.00 -0.01 0.00 0.00 57.85 57.68 3i9c n ARG 83 Cb 0.52 -0.19 0.00 0.00 0.00 0.00 0.00 32.46 32.79 3i9c n ARG 83 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.63 178.80 3i9c n LYS 84 N -0.95 -4.02 0.00 5.56 4.81 -1.26 -4.11 118.16 118.19 3i9c n LYS 84 Ca 0.00 2.85 0.00 0.00 -0.87 0.00 0.00 58.31 60.29 3i9c n LYS 84 Cb 0.00 -3.25 0.00 0.00 0.02 0.00 0.00 35.03 31.80 3i9c n LYS 84 CO 0.00 0.00 0.00 1.17 1.17 0.00 0.00 177.40 179.74 3i9c n LYS 85 N 1.42 0.00 -0.64 1.64 3.00 -1.26 -4.60 118.16 117.72 3i9c n LYS 85 Ca 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 58.31 58.33 3i9c n LYS 85 Cb 0.00 0.00 0.24 0.00 0.00 0.00 0.00 35.03 35.27 3i9c n LYS 85 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 3i9c n GLY 86 N 0.00 4.31 0.18 3.14 0.00 -0.98 -4.51 105.19 107.32 3i9c n GLY 86 Ca 0.00 -1.10 0.00 0.00 0.00 0.00 0.00 46.02 44.92 3i9c n GLY 86 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 173.32 170.93 3i9c n HIS 87 N -0.71 0.00 -2.87 1.61 1.44 -1.26 -1.10 115.22 112.34 3i9c n HIS 87 Ca 0.28 0.00 -0.43 0.00 -2.01 0.00 0.00 57.72 55.56 3i9c n HIS 87 Cb 1.01 -0.06 -0.04 0.00 0.12 0.00 0.00 29.99 31.01 3i9c n HIS 87 CO 0.00 0.00 0.00 1.03 -2.81 0.00 0.00 176.34 174.56 3i9c s ARG 88 N -0.04 3.49 0.34 -1.40 0.52 -1.26 -4.32 118.95 116.28 3i9c s ARG 88 Ca 0.00 0.07 -0.28 0.00 -0.52 0.00 0.00 55.73 55.00 3i9c s ARG 88 Cb 0.00 -3.93 -0.10 0.00 0.52 0.00 0.00 34.95 31.44 3i9c s ARG 88 CO 0.00 -1.19 1.25 -1.14 0.02 0.00 0.00 175.30 174.24 3i9c s GLN 89 N 3.61 4.31 -0.09 3.54 2.00 -1.26 -4.63 119.66 127.14 3i9c s GLN 89 Ca 0.35 2.09 -0.30 0.00 -2.00 0.00 0.00 55.36 55.49 3i9c s GLN 89 Cb -0.11 -2.99 -0.03 0.00 0.80 0.00 0.00 33.01 30.68 3i9c s GLN 89 CO 0.25 -0.18 1.24 -2.14 -0.50 0.00 0.00 175.29 173.96 3i9c s PRO 90 N -1.87 4.31 -0.08 1.67 0.02 -1.26 -1.33 135.00 136.45 3i9c s PRO 90 Ca 0.50 1.70 0.05 0.00 0.02 0.00 0.00 61.00 63.27 3i9c s PRO 90 Cb -0.37 -3.63 -0.00 0.00 0.02 0.00 0.00 34.50 30.52 3i9c s PRO 90 CO 0.48 -0.54 -0.24 0.71 -0.33 0.00 0.00 177.00 177.08 3i9c s TYR 91 N 2.65 2.49 -0.10 6.54 2.02 -0.11 -3.74 117.35 127.09 3i9c s TYR 91 Ca 0.56 -0.92 -0.02 0.00 -0.37 0.00 0.00 57.07 56.32 3i9c s TYR 91 Cb -0.24 -1.65 -0.03 0.00 -0.40 0.00 0.00 41.96 39.63 3i9c s TYR 91 CO 0.20 -0.34 -0.00 0.99 -1.57 0.00 0.00 175.55 174.83 3i9c s THR 92 N 0.16 4.25 -0.27 -0.71 2.01 0.21 0.60 115.64 121.89 3i9c s THR 92 Ca -0.13 -0.26 -0.04 0.00 0.31 0.00 0.00 61.69 61.57 3i9c s THR 92 Cb -0.16 -2.80 0.02 0.00 0.01 0.00 0.00 72.50 69.57 3i9c s THR 92 CO 0.07 0.59 -0.00 -0.70 -0.69 0.00 0.00 174.62 173.88 3i9c s GLU 93 N -0.67 2.93 0.34 4.92 2.12 -0.41 0.38 118.70 128.30 3i9c s GLU 93 Ca 0.11 -0.94 0.07 0.00 0.36 0.00 0.00 54.97 54.57 3i9c s GLU 93 Cb -0.12 -3.15 -0.02 0.00 0.26 0.00 0.00 34.13 31.10 3i9c s GLU 93 CO 0.02 -0.42 0.35 -0.51 -0.54 0.00 0.00 175.26 174.15 3i9c s LEU 94 N 1.39 3.70 -0.30 2.70 1.43 0.46 -1.69 118.68 126.37 3i9c s LEU 94 Ca 0.01 -0.41 -0.03 0.00 -1.03 0.00 0.00 54.13 52.67 3i9c s LEU 94 Cb -0.17 -2.37 0.10 0.00 0.03 0.00 0.00 46.19 43.78 3i9c s LEU 94 CO -0.01 -0.38 0.11 -0.22 0.23 0.00 0.00 176.35 176.08 3i9c s LEU 95 N -4.05 1.28 0.24 1.79 0.20 -0.97 -1.18 118.68 115.98 3i9c s LEU 95 Ca 0.42 -1.42 -0.31 0.00 0.69 0.00 0.00 54.13 53.51 3i9c s LEU 95 Cb -0.07 -0.57 -0.14 0.00 -0.43 0.00 0.00 46.19 44.98 3i9c s LEU 95 CO 0.28 -0.43 1.33 -0.38 -0.29 0.00 0.00 176.35 176.86 3i9c n ILE 96 N 5.07 1.07 -2.85 6.68 2.08 -1.13 -1.14 119.36 129.15 3i9c n ILE 96 Ca -0.04 -0.27 -0.11 0.00 0.56 0.00 0.00 62.75 62.88 3i9c n ILE 96 Cb 0.42 -1.33 0.03 0.00 -0.75 0.00 0.00 39.64 38.01 3i9c n ILE 96 CO 0.00 0.00 0.00 1.17 0.56 0.00 0.00 176.55 178.28 3i9c n LYS 97 N 1.80 0.80 0.00 0.38 4.81 0.31 -0.98 118.16 125.28 3i9c n LYS 97 Ca 0.12 -2.09 0.00 0.00 -0.87 0.00 0.00 58.31 55.46 3i9c n LYS 97 Cb 0.30 -1.37 0.00 0.00 0.02 0.00 0.00 35.03 33.98 3i9c n LYS 97 CO 0.00 0.00 0.00 -1.91 1.17 0.00 0.00 177.40 176.66 3i9c n GLU 98 N 1.39 0.00 -1.73 1.64 0.00 -1.21 -4.69 120.64 116.04 3i9c n GLU 98 Ca 0.11 0.00 -0.01 0.00 0.00 0.00 0.00 57.16 57.27 3i9c n GLU 98 Cb 0.62 0.00 -0.00 0.00 0.00 0.00 0.00 31.44 32.06 3i9c n GLU 98 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.13 176.24 3i9c n ILE 99 N 0.00 -4.44 -3.98 6.31 -0.00 -1.26 -4.74 119.36 111.25 3i9c n ILE 99 Ca 0.00 0.45 -0.22 0.00 -0.00 0.00 0.00 62.75 62.98 3i9c n ILE 99 Cb 0.00 -4.35 -0.17 0.00 -0.00 0.00 0.00 39.64 35.12 3i9c n ILE 99 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.55 176.55 3i9c s ARG 100 N -0.61 0.83 0.00 0.38 1.70 -0.89 -4.93 118.95 115.43 3i9c s ARG 100 Ca -0.03 -0.04 0.00 0.00 -0.47 0.00 0.00 55.73 55.19 3i9c s ARG 100 Cb 0.00 -0.99 0.00 0.00 -0.57 0.00 0.00 34.95 33.39 3i9c s ARG 100 CO 0.15 -0.19 0.47 0.41 -1.08 0.00 0.00 175.30 175.07