#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1q s ILE 6 N 0.00 3.62 -0.21 5.15 1.01 0.35 -5.02 121.20 126.10 3i1q s ILE 6 Ca 0.00 -1.88 -0.00 0.00 0.00 0.00 0.00 60.65 58.77 3i1q s ILE 6 Cb 0.00 -3.41 0.02 0.00 0.01 0.00 0.00 42.46 39.08 3i1q s ILE 6 CO 0.00 -0.67 -0.13 -0.60 0.00 0.00 0.00 174.94 173.54 3i1q s ARG 7 N 1.24 2.93 0.20 2.79 3.52 -1.26 0.96 118.95 129.33 3i1q s ARG 7 Ca 0.06 -0.89 0.00 0.00 -0.13 0.00 0.00 55.73 54.78 3i1q s ARG 7 Cb -0.24 -2.77 -0.04 0.00 -1.56 0.00 0.00 34.95 30.35 3i1q s ARG 7 CO -0.02 -0.29 0.37 0.42 -0.81 0.00 0.00 175.30 174.97 3i1q s ILE 8 N 1.31 5.23 -0.28 4.11 1.01 -1.14 -4.49 121.20 126.95 3i1q s ILE 8 Ca 0.03 -0.46 0.01 0.00 0.00 0.00 0.00 60.65 60.22 3i1q s ILE 8 Cb -0.15 -3.75 0.08 0.00 0.01 0.00 0.00 42.46 38.66 3i1q s ILE 8 CO -0.09 -0.18 0.02 -0.13 0.00 0.00 0.00 174.94 174.57 3i1q s ARG 9 N -3.38 1.27 -0.09 2.79 0.52 -0.63 -4.14 118.95 115.29 3i1q s ARG 9 Ca 0.37 -1.23 -0.02 0.00 -0.52 0.00 0.00 55.73 54.33 3i1q s ARG 9 Cb -0.11 -2.55 -0.03 0.00 0.52 0.00 0.00 34.95 32.78 3i1q s ARG 9 CO 0.29 -0.81 -0.01 -0.51 0.02 0.00 0.00 175.30 174.28 3i1q s LEU 10 N 1.35 3.53 -0.00 2.53 1.02 -1.17 0.54 118.68 126.47 3i1q s LEU 10 Ca 0.04 0.12 -0.14 0.00 0.02 0.00 0.00 54.13 54.17 3i1q s LEU 10 Cb -0.18 -1.80 0.02 0.00 0.02 0.00 0.00 46.19 44.24 3i1q s LEU 10 CO -0.13 0.37 0.28 -1.59 0.02 0.00 0.00 176.35 175.30 3i1q s LYS 11 N -0.81 0.66 0.00 1.70 -2.85 -0.44 -0.83 119.74 117.17 3i1q s LYS 11 Ca 0.12 -0.26 0.00 0.00 -1.00 0.00 0.00 55.97 54.83 3i1q s LYS 11 Cb -0.11 0.29 0.00 0.00 -2.06 0.00 0.00 37.83 35.95 3i1q s LYS 11 CO 0.02 -0.18 0.00 0.00 0.10 0.00 0.00 175.35 175.29 3i1q n ALA 12 N 1.21 0.00 0.27 0.59 0.00 -1.15 -1.76 120.51 119.67 3i1q n ALA 12 Ca -0.21 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.28 3i1q n ALA 12 Cb 0.56 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.94 3i1q n ALA 12 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 3i1q n PHE 13 N 0.00 0.00 -3.22 0.00 0.99 -1.26 -1.87 117.46 112.10 3i1q n PHE 13 Ca 0.00 0.00 -0.42 0.00 -0.00 0.00 0.00 57.45 57.03 3i1q n PHE 13 Cb 0.00 -0.12 -0.08 0.00 -1.00 0.00 0.00 39.48 38.28 3i1q n PHE 13 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.76 176.25 3i1q s ASP 14 N -2.65 6.31 0.08 4.37 -0.00 -1.26 -4.84 116.67 118.68 3i1q s ASP 14 Ca 0.00 -0.16 -0.13 0.00 -0.00 0.00 0.00 52.55 52.27 3i1q s ASP 14 Cb 0.08 -2.27 -0.21 0.00 -0.00 0.00 0.00 42.92 40.51 3i1q s ASP 14 CO 0.46 -0.55 1.21 1.12 -0.00 0.00 0.00 175.17 177.41 3i1q h HIS 15 N 8.57 1.01 -0.48 4.23 2.07 -1.93 -2.35 115.15 126.27 3i1q h HIS 15 Ca -0.27 -0.54 -0.28 0.00 -2.85 0.00 0.00 60.37 56.42 3i1q h HIS 15 Cb 1.12 -0.12 -0.14 0.00 2.57 0.00 0.00 27.41 30.84 3i1q h HIS 15 CO 0.71 1.38 0.37 2.89 -3.07 0.00 0.00 177.93 180.20 3i1q n ARG 16 N -3.85 1.70 0.00 5.12 1.85 -1.26 -3.39 116.66 116.83 3i1q n ARG 16 Ca -0.10 -1.50 0.00 0.00 -1.00 0.00 0.00 57.85 55.25 3i1q n ARG 16 Cb 0.87 -1.59 0.00 0.00 -1.05 0.00 0.00 32.46 30.69 3i1q n ARG 16 CO 0.00 0.00 0.00 -0.11 -0.01 0.00 0.00 177.63 177.51 3i1q n LEU 17 N 0.03 0.00 0.13 2.89 0.00 -1.20 -4.81 117.00 114.04 3i1q n LEU 17 Ca 0.29 0.00 -0.24 0.00 0.00 0.00 0.00 56.01 56.06 3i1q n LEU 17 Cb 0.82 0.00 -0.15 0.00 0.00 0.00 0.00 43.42 44.09 3i1q n LEU 17 CO 0.33 0.00 -0.19 -0.29 0.00 0.00 0.00 177.39 177.25 3i1q h ILE 18 N 0.00 1.31 0.00 1.96 2.10 -1.43 -0.17 117.51 121.28 3i1q h ILE 18 Ca 0.00 -2.65 0.00 0.00 1.08 0.00 0.00 64.86 63.29 3i1q h ILE 18 Cb 0.00 3.02 0.00 0.00 -1.09 0.00 0.00 36.82 38.75 3i1q h ILE 18 CO 0.00 0.79 0.00 -2.24 -1.08 0.00 0.00 178.15 175.62 3i1q h ASP 19 N 0.11 0.00 0.14 2.19 2.03 -1.84 -0.95 116.42 118.10 3i1q h ASP 19 Ca -0.24 0.00 -0.18 0.00 -0.73 0.00 0.00 57.03 55.88 3i1q h ASP 19 Cb 2.09 0.00 0.02 0.00 -0.83 0.00 0.00 39.33 40.61 3i1q h ASP 19 CO 0.26 0.00 -0.81 1.56 -1.03 0.00 0.00 179.24 179.22 3i1q h GLN 20 N 0.00 0.29 0.00 4.15 1.08 -1.84 0.87 115.11 119.66 3i1q h GLN 20 Ca 0.00 -0.50 0.00 0.00 -1.45 0.00 0.00 58.65 56.70 3i1q h GLN 20 Cb 0.71 0.19 0.00 0.00 -0.05 0.00 0.00 27.48 28.33 3i1q h GLN 20 CO 0.00 1.24 0.00 0.00 -0.95 0.00 0.00 178.83 179.12 3i1q n ALA 21 N -2.67 1.56 -0.08 3.87 0.00 -0.08 -1.28 120.51 121.84 3i1q n ALA 21 Ca -0.14 -0.03 -0.10 0.00 0.00 0.00 0.00 53.44 53.17 3i1q n ALA 21 Cb 0.82 -1.11 -0.09 0.00 0.00 0.00 0.00 19.45 19.08 3i1q n ALA 21 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 3i1q n THR 22 N -1.20 0.94 0.01 0.00 -1.04 -0.39 -4.29 114.28 108.31 3i1q n THR 22 Ca 0.04 -0.43 0.20 0.00 -2.04 0.00 0.00 64.05 61.81 3i1q n THR 22 Cb 0.04 -0.94 0.70 0.00 -1.82 0.00 0.00 70.33 68.31 3i1q n THR 22 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 3i1q h ALA 23 N 0.22 2.47 0.24 2.41 0.00 0.56 0.19 119.26 125.35 3i1q h ALA 23 Ca -0.37 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.51 3i1q h ALA 23 Cb 1.66 0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.49 3i1q h ALA 23 CO -0.03 -0.65 -0.12 0.93 0.00 0.00 0.00 179.25 179.38 3i1q h GLU 24 N 0.00 -0.31 -0.30 0.00 5.08 -1.62 -2.67 114.58 114.77 3i1q h GLU 24 Ca 0.25 0.02 0.09 0.00 -1.00 0.00 0.00 59.36 58.71 3i1q h GLU 24 Cb 1.01 0.07 -0.01 0.00 0.50 0.00 0.00 28.75 30.32 3i1q h GLU 24 CO -0.00 0.05 0.26 0.82 -1.00 0.00 0.00 179.01 179.14 3i1q h ILE 25 N -0.80 0.63 -0.00 3.13 2.04 -1.30 0.47 117.51 121.68 3i1q h ILE 25 Ca -0.03 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.82 3i1q h ILE 25 Cb 0.51 0.81 0.00 0.00 -0.74 0.00 0.00 36.82 37.40 3i1q h ILE 25 CO 0.05 0.00 -0.01 0.58 0.00 0.00 0.00 178.15 178.78 3i1q h VAL 26 N 0.00 1.45 -0.17 1.67 2.07 -0.66 -3.08 116.25 117.53 3i1q h VAL 26 Ca 0.14 -1.34 -0.19 0.00 0.82 0.00 0.00 66.70 66.13 3i1q h VAL 26 Cb 0.66 2.35 0.00 0.00 -1.52 0.00 0.00 31.29 32.78 3i1q h VAL 26 CO -0.00 0.35 -0.67 -0.08 0.02 0.00 0.00 177.57 177.19 3i1q h GLU 27 N -0.55 0.67 -0.42 1.57 4.81 -0.99 -0.89 114.58 118.79 3i1q h GLU 27 Ca 0.00 -0.49 0.00 0.00 -0.13 0.00 0.00 59.36 58.74 3i1q h GLU 27 Cb 0.58 0.09 0.00 0.00 0.63 0.00 0.00 28.75 30.04 3i1q h GLU 27 CO 0.00 1.11 0.00 2.41 -0.73 0.00 0.00 179.01 181.81 3i1q n THR 28 N -3.93 0.00 0.03 0.32 -1.04 0.16 -3.24 114.28 106.57 3i1q n THR 28 Ca -0.05 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.96 3i1q n THR 28 Cb 0.68 -0.27 0.00 0.00 -1.82 0.00 0.00 70.33 68.92 3i1q n THR 28 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 3i1q n ALA 29 N -0.05 3.00 0.17 2.41 0.00 -1.03 -4.69 120.51 120.33 3i1q n ALA 29 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3i1q n ALA 29 Cb 0.10 0.04 0.00 0.00 0.00 0.00 0.00 19.45 19.59 3i1q n ALA 29 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 3i1q n LYS 30 N -2.80 0.38 0.04 0.00 2.85 -0.37 -0.40 118.16 117.85 3i1q n LYS 30 Ca 0.00 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.26 3i1q n LYS 30 Cb 0.00 -1.31 0.00 0.00 -0.65 0.00 0.00 35.03 33.07 3i1q n LYS 30 CO 0.00 0.00 0.00 -2.13 -0.05 0.00 0.00 177.40 175.22 3i1q n ARG 31 N 1.17 0.00 -0.09 -1.58 0.63 -1.20 -4.93 116.66 110.67 3i1q n ARG 31 Ca 0.00 0.00 -0.15 0.00 -0.92 0.00 0.00 57.85 56.78 3i1q n ARG 31 Cb 0.19 -0.19 -0.14 0.00 0.45 0.00 0.00 32.46 32.78 3i1q n ARG 31 CO 0.00 0.00 0.00 -2.37 -2.51 0.00 0.00 177.63 172.75 3i1q n THR 32 N -2.94 1.53 0.00 5.15 5.66 -0.96 -4.97 114.28 117.75 3i1q n THR 32 Ca 0.00 -0.69 0.00 0.00 -3.05 0.00 0.00 64.05 60.31 3i1q n THR 32 Cb 0.13 -1.18 0.00 0.00 -1.55 0.00 0.00 70.33 67.72 3i1q n THR 32 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 3i1q n GLY 33 N 2.00 0.73 3.54 1.09 0.00 0.46 -4.71 105.19 108.31 3i1q n GLY 33 Ca -0.37 -0.12 -0.09 0.00 0.00 0.00 0.00 46.02 45.44 3i1q n GLY 33 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i1q s ALA 34 N -3.41 -1.88 0.00 4.61 0.00 -1.25 -4.87 121.76 114.95 3i1q s ALA 34 Ca 0.00 1.31 0.00 0.00 0.00 0.00 0.00 51.96 53.27 3i1q s ALA 34 Cb 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 23.12 23.00 3i1q s ALA 34 CO 0.00 -0.50 0.00 0.94 0.00 0.00 0.00 175.76 176.20 3i1q n GLN 35 N 0.24 0.00 -2.36 0.00 -0.06 -1.26 -3.35 117.38 110.58 3i1q n GLN 35 Ca -0.09 0.00 -0.00 0.00 -2.00 0.00 0.00 57.00 54.91 3i1q n GLN 35 Cb 0.60 0.00 0.00 0.00 -4.06 0.00 0.00 30.24 26.78 3i1q n GLN 35 CO 0.00 0.00 0.00 0.28 -0.20 0.00 0.00 177.06 177.14 3i1q n VAL 36 N 0.00 -9.12 -0.06 1.69 0.31 -1.26 -4.78 118.33 105.11 3i1q n VAL 36 Ca 0.00 1.30 0.00 0.00 -0.01 0.00 0.00 64.34 65.63 3i1q n VAL 36 Cb 0.00 -6.09 0.00 0.00 -0.91 0.00 0.00 33.84 26.84 3i1q n VAL 36 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 3i1q n ARG 37 N 0.48 0.49 -1.18 5.55 5.12 -0.83 -4.92 116.66 121.36 3i1q n ARG 37 Ca 0.00 0.00 0.15 0.00 -1.93 0.00 0.00 57.85 56.07 3i1q n ARG 37 Cb 0.01 -1.26 -0.05 0.00 -1.16 0.00 0.00 32.46 30.00 3i1q n ARG 37 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 3i1q n GLY 38 N 1.50 -1.74 3.59 -0.13 0.00 -1.25 -4.61 105.19 102.55 3i1q n GLY 38 Ca 0.00 -0.85 -0.43 0.00 0.00 0.00 0.00 46.02 44.74 3i1q n GLY 38 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 3i1q s PRO 39 N -2.58 3.71 -0.28 1.61 0.02 -1.26 -3.80 135.00 132.42 3i1q s PRO 39 Ca 0.00 0.47 -0.19 0.00 0.02 0.00 0.00 61.00 61.30 3i1q s PRO 39 Cb 0.00 -3.88 -0.02 0.00 0.02 0.00 0.00 34.50 30.62 3i1q s PRO 39 CO 0.00 -1.20 0.55 0.42 -0.33 0.00 0.00 177.00 176.43 3i1q s ILE 40 N 3.96 5.03 0.03 2.83 1.01 -1.26 -4.91 121.20 127.88 3i1q s ILE 40 Ca 0.42 0.82 -0.15 0.00 0.00 0.00 0.00 60.65 61.74 3i1q s ILE 40 Cb -0.09 -3.89 -0.08 0.00 0.01 0.00 0.00 42.46 38.41 3i1q s ILE 40 CO 0.26 -0.01 1.23 1.55 0.00 0.00 0.00 174.94 177.97 3i1q h PRO 41 N 8.11 -0.45 -1.55 2.79 0.13 -1.95 -2.43 132.00 136.65 3i1q h PRO 41 Ca -0.28 0.03 0.00 0.00 -0.87 0.00 0.00 66.00 64.88 3i1q h PRO 41 Cb 1.13 0.10 0.00 0.00 0.13 0.00 0.00 31.00 32.36 3i1q h PRO 41 CO 0.74 -0.30 -0.40 1.28 -0.23 0.00 0.00 178.00 179.10 3i1q n LEU 42 N -3.59 -0.88 -4.70 1.56 4.77 -1.26 -3.60 117.00 109.30 3i1q n LEU 42 Ca -0.06 1.21 -0.41 0.00 -0.03 0.00 0.00 56.01 56.72 3i1q n LEU 42 Cb 0.20 -0.71 0.01 0.00 -2.33 0.00 0.00 43.42 40.59 3i1q n LEU 42 CO 0.13 -0.22 0.87 -0.81 -1.33 0.00 0.00 177.39 176.03 3i1q n PRO 43 N -1.73 1.93 -3.09 3.23 -0.04 -1.26 -4.43 135.00 129.62 3i1q n PRO 43 Ca 0.00 0.69 -0.38 0.00 -0.04 0.00 0.00 63.50 63.76 3i1q n PRO 43 Cb 0.15 -2.36 -0.06 0.00 -0.04 0.00 0.00 33.50 31.19 3i1q n PRO 43 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 3i1q s THR 44 N -1.19 4.51 -0.56 0.52 2.01 -1.26 -4.42 115.64 115.24 3i1q s THR 44 Ca 0.60 1.48 -0.17 0.00 0.31 0.00 0.00 61.69 63.91 3i1q s THR 44 Cb -0.52 -4.02 0.12 0.00 0.01 0.00 0.00 72.50 68.09 3i1q s THR 44 CO 0.59 0.47 0.59 -0.13 -0.69 0.00 0.00 174.62 175.45 3i1q s ARG 45 N -1.31 3.02 -0.27 4.92 1.81 -0.39 -4.92 118.95 121.80 3i1q s ARG 45 Ca 0.35 -1.54 -0.07 0.00 -1.72 0.00 0.00 55.73 52.75 3i1q s ARG 45 Cb -0.21 -4.29 -0.01 0.00 -0.45 0.00 0.00 34.95 30.00 3i1q s ARG 45 CO 0.23 -1.43 0.07 -1.59 -0.68 0.00 0.00 175.30 171.91 3i1q s LYS 46 N 2.08 3.35 -0.25 3.54 -2.85 -1.26 -0.89 119.74 123.46 3i1q s LYS 46 Ca 0.07 -0.68 -0.08 0.00 -1.00 0.00 0.00 55.97 54.28 3i1q s LYS 46 Cb -0.27 -3.34 -0.04 0.00 -2.06 0.00 0.00 37.83 32.12 3i1q s LYS 46 CO 0.04 -0.32 0.10 -1.21 0.10 0.00 0.00 175.35 174.06 3i1q s GLU 47 N 1.55 3.77 0.27 1.78 2.02 -1.15 -4.93 118.70 122.01 3i1q s GLU 47 Ca 0.05 -0.42 -0.17 0.00 0.02 0.00 0.00 54.97 54.45 3i1q s GLU 47 Cb -0.16 -3.40 -0.09 0.00 0.10 0.00 0.00 34.13 30.58 3i1q s GLU 47 CO 0.03 -0.13 0.72 1.03 0.02 0.00 0.00 175.26 176.92 3i1q s ARG 48 N 1.51 4.10 -0.02 1.61 3.00 -1.26 -2.69 118.95 125.21 3i1q s ARG 48 Ca 0.06 0.74 0.01 0.00 0.00 0.00 0.00 55.73 56.55 3i1q s ARG 48 Cb -0.15 -2.64 0.01 0.00 0.00 0.00 0.00 34.95 32.17 3i1q s ARG 48 CO 0.05 0.27 -0.05 -0.06 0.00 0.00 0.00 175.30 175.52 3i1q s PHE 49 N -1.77 0.53 -0.18 -0.53 0.40 -0.96 -5.01 117.98 110.47 3i1q s PHE 49 Ca 0.49 -0.11 -0.02 0.00 -0.60 0.00 0.00 56.93 56.69 3i1q s PHE 49 Cb -0.13 -0.42 0.05 0.00 0.51 0.00 0.00 43.02 43.03 3i1q s PHE 49 CO 0.19 -0.07 -0.00 0.95 0.70 0.00 0.00 175.22 176.99 3i1q s THR 50 N 0.30 0.81 -0.02 0.64 -4.23 -1.26 -1.13 115.64 110.75 3i1q s THR 50 Ca -0.03 -0.63 0.05 0.00 -1.18 0.00 0.00 61.69 59.90 3i1q s THR 50 Cb -0.07 -1.17 -0.01 0.00 1.34 0.00 0.00 72.50 72.59 3i1q s THR 50 CO -0.00 -0.08 -0.17 0.68 -0.54 0.00 0.00 174.62 174.51 3i1q s VAL 51 N 1.74 1.34 0.63 2.29 -7.23 -0.09 -4.88 120.40 114.20 3i1q s VAL 51 Ca -0.01 -0.71 -0.17 0.00 -1.81 0.00 0.00 61.98 59.28 3i1q s VAL 51 Cb -0.17 -1.12 -0.10 0.00 0.56 0.00 0.00 36.38 35.55 3i1q s VAL 51 CO -0.07 0.38 0.21 0.18 -0.31 0.00 0.00 175.10 175.49 3i1q n LEU 52 N 2.80 -1.15 -0.02 1.32 4.77 -1.26 -0.78 117.00 122.68 3i1q n LEU 52 Ca -0.16 0.63 0.04 0.00 -0.03 0.00 0.00 56.01 56.49 3i1q n LEU 52 Cb 0.54 -1.05 -0.11 0.00 -2.33 0.00 0.00 43.42 40.47 3i1q n LEU 52 CO 0.24 -3.86 -0.74 0.00 -1.33 0.00 0.00 177.39 171.70 3i1q n ILE 53 N -1.89 0.25 -3.91 -0.08 3.06 -1.26 -4.66 119.36 110.87 3i1q n ILE 53 Ca 0.09 -0.40 -0.33 0.00 -2.50 0.00 0.00 62.75 59.61 3i1q n ILE 53 Cb 0.49 -0.05 -0.05 0.00 0.54 0.00 0.00 39.64 40.57 3i1q n ILE 53 CO 0.00 0.00 0.00 -0.55 -2.50 0.00 0.00 176.55 173.50 3i1q s SER 54 N -3.93 6.36 0.18 9.51 0.15 -1.26 -4.98 113.70 119.73 3i1q s SER 54 Ca -0.06 0.35 -0.11 0.00 0.70 0.00 0.00 55.95 56.83 3i1q s SER 54 Cb 0.08 -2.00 0.09 0.00 -1.71 0.00 0.00 66.02 62.48 3i1q s SER 54 CO 0.59 0.27 1.74 1.55 1.20 0.00 0.00 173.24 178.59 3i1q h PRO 55 N 3.85 0.94 -4.36 5.44 0.13 -1.98 -3.42 132.00 132.60 3i1q h PRO 55 Ca -0.49 -0.17 -0.53 0.00 -0.87 0.00 0.00 66.00 63.94 3i1q h PRO 55 Cb 1.19 -0.15 -0.36 0.00 0.13 0.00 0.00 31.00 31.81 3i1q h PRO 55 CO 0.69 0.79 -0.81 -1.58 -0.23 0.00 0.00 178.00 176.86 3i1q s HIS 56 N -5.57 1.55 0.45 1.56 2.46 -1.26 -5.10 115.29 109.38 3i1q s HIS 56 Ca -0.13 -0.74 0.00 0.00 0.47 0.00 0.00 55.06 54.66 3i1q s HIS 56 Cb 0.13 -1.23 0.00 0.00 -0.13 0.00 0.00 32.58 31.35 3i1q s HIS 56 CO 0.80 -0.47 0.00 1.55 -2.47 0.00 0.00 174.74 174.15 3i1q n VAL 57 N 4.64 0.00 -1.47 0.89 3.14 -1.26 -5.00 118.33 119.26 3i1q n VAL 57 Ca -0.16 0.34 0.00 0.00 -2.96 0.00 0.00 64.34 61.57 3i1q n VAL 57 Cb 0.50 -0.84 0.00 0.00 -1.06 0.00 0.00 33.84 32.44 3i1q n VAL 57 CO 0.00 0.00 0.00 0.59 -6.46 0.00 0.00 176.83 170.96 3i1q n ASN 58 N -4.34 -1.96 0.18 6.55 3.02 -1.26 -4.66 115.26 112.79 3i1q n ASN 58 Ca -0.02 0.00 0.14 0.00 -0.03 0.00 0.00 54.58 54.66 3i1q n ASN 58 Cb 0.68 -0.58 0.59 0.00 -0.61 0.00 0.00 39.78 39.87 3i1q n ASN 58 CO 0.00 0.00 0.00 0.07 -2.62 0.00 0.00 177.26 174.71 3i1q h LYS 59 N 0.00 0.00 0.00 3.52 5.09 -1.97 -1.73 116.57 121.48 3i1q h LYS 59 Ca 0.00 0.00 -0.00 0.00 0.09 0.00 0.00 60.65 60.74 3i1q h LYS 59 Cb 0.98 0.00 -0.00 0.00 0.10 0.00 0.00 32.23 33.31 3i1q h LYS 59 CO 0.00 0.00 -0.00 -0.44 -2.09 0.00 0.00 179.45 176.92 3i1q h ASP 60 N 0.00 0.00 0.00 7.07 5.19 -2.04 -3.39 116.42 123.25 3i1q h ASP 60 Ca 0.00 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.41 3i1q h ASP 60 Cb 0.34 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.85 3i1q h ASP 60 CO 0.00 0.00 0.00 0.00 -3.12 0.00 0.00 179.24 176.12 3i1q n ALA 61 N -2.09 0.00 -1.35 3.45 0.00 -0.65 -5.01 120.51 114.85 3i1q n ALA 61 Ca 0.01 0.00 0.17 0.00 0.00 0.00 0.00 53.44 53.62 3i1q n ALA 61 Cb 0.36 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.75 3i1q n ALA 61 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3i1q n ARG 62 N -0.35 -2.80 -3.70 0.00 1.74 -1.26 -4.83 116.66 105.46 3i1q n ARG 62 Ca 0.00 2.07 -0.13 0.00 -0.77 0.00 0.00 57.85 59.02 3i1q n ARG 62 Cb 0.00 -3.40 -0.07 0.00 -1.02 0.00 0.00 32.46 27.97 3i1q n ARG 62 CO 0.00 0.00 0.00 0.34 -1.52 0.00 0.00 177.63 176.45 3i1q s ASP 63 N -6.75 -0.26 -0.47 0.55 3.68 0.04 -4.51 116.67 108.96 3i1q s ASP 63 Ca 0.00 0.08 0.03 0.00 2.13 0.00 0.00 52.55 54.78 3i1q s ASP 63 Cb 0.00 0.38 0.15 0.00 -1.45 0.00 0.00 42.92 41.99 3i1q s ASP 63 CO 0.00 -0.56 0.29 -1.10 0.13 0.00 0.00 175.17 173.93 3i1q s GLN 64 N -1.88 1.36 0.88 4.34 -0.21 -1.26 -0.91 119.66 121.97 3i1q s GLN 64 Ca -0.09 -2.19 -0.13 0.00 0.02 0.00 0.00 55.36 52.97 3i1q s GLN 64 Cb -0.03 -2.29 0.12 0.00 1.00 0.00 0.00 33.01 31.81 3i1q s GLN 64 CO 0.02 -1.22 1.17 0.71 -2.12 0.00 0.00 175.29 173.85 3i1q s TYR 65 N 0.06 2.59 0.21 0.91 1.51 -0.28 -4.90 117.35 117.44 3i1q s TYR 65 Ca 0.21 0.75 -0.16 0.00 -1.01 0.00 0.00 57.07 56.86 3i1q s TYR 65 Cb -0.16 -3.51 0.02 0.00 -0.11 0.00 0.00 41.96 38.20 3i1q s TYR 65 CO -0.06 -2.15 0.50 -1.83 -1.11 0.00 0.00 175.55 170.90 3i1q s GLU 66 N -5.48 1.41 -0.28 -0.62 -1.05 -1.26 -2.26 118.70 109.16 3i1q s GLU 66 Ca 0.64 -0.97 -0.02 0.00 -0.15 0.00 0.00 54.97 54.47 3i1q s GLU 66 Cb -0.12 0.50 0.12 0.00 -0.44 0.00 0.00 34.13 34.19 3i1q s GLU 66 CO 0.51 -0.59 0.22 0.42 0.95 0.00 0.00 175.26 176.77 3i1q s ILE 67 N -3.91 -0.26 -0.16 1.83 1.01 -1.09 -5.00 121.20 113.62 3i1q s ILE 67 Ca 0.12 -0.57 -0.29 0.00 0.00 0.00 0.00 60.65 59.91 3i1q s ILE 67 Cb -0.01 -0.96 -0.01 0.00 0.01 0.00 0.00 42.46 41.50 3i1q s ILE 67 CO 0.00 -0.55 1.13 -0.13 0.00 0.00 0.00 174.94 175.39 3i1q s ARG 68 N 2.25 4.30 -0.41 2.79 0.52 -1.26 -2.96 118.95 124.18 3i1q s ARG 68 Ca 0.09 1.52 0.02 0.00 -0.52 0.00 0.00 55.73 56.84 3i1q s ARG 68 Cb -0.15 -3.65 0.11 0.00 0.52 0.00 0.00 34.95 31.79 3i1q s ARG 68 CO -0.33 -0.57 0.14 0.99 0.02 0.00 0.00 175.30 175.56 3i1q s THR 69 N 2.91 2.63 0.45 0.02 2.01 -0.07 -4.24 115.64 119.35 3i1q s THR 69 Ca 0.50 -2.51 -0.14 0.00 0.31 0.00 0.00 61.69 59.85 3i1q s THR 69 Cb -0.19 -2.87 -0.08 0.00 0.01 0.00 0.00 72.50 69.37 3i1q s THR 69 CO 0.14 -0.67 0.87 -1.00 -0.69 0.00 0.00 174.62 173.27 3i1q s HIS 70 N 0.66 3.45 0.20 4.92 0.09 -0.78 -1.26 115.29 122.57 3i1q s HIS 70 Ca 0.12 1.28 0.10 0.00 -0.00 0.00 0.00 55.06 56.55 3i1q s HIS 70 Cb -0.21 -2.63 -0.04 0.00 -0.00 0.00 0.00 32.58 29.70 3i1q s HIS 70 CO -0.05 -0.21 -0.13 -0.51 -0.00 0.00 0.00 174.74 173.84 3i1q s LEU 71 N -3.84 2.83 0.10 0.89 2.01 -1.26 -2.93 118.68 116.48 3i1q s LEU 71 Ca 0.55 -0.69 -0.03 0.00 0.01 0.00 0.00 54.13 53.97 3i1q s LEU 71 Cb -0.10 -1.50 -0.03 0.00 0.01 0.00 0.00 46.19 44.57 3i1q s LEU 71 CO 0.29 0.09 0.07 -0.13 1.01 0.00 0.00 176.35 177.68 3i1q s ARG 72 N -2.92 0.81 0.00 1.70 1.81 -0.01 -4.43 118.95 115.91 3i1q s ARG 72 Ca 0.25 -1.25 0.00 0.00 -1.72 0.00 0.00 55.73 53.01 3i1q s ARG 72 Cb -0.08 0.26 0.00 0.00 -0.45 0.00 0.00 34.95 34.68 3i1q s ARG 72 CO 0.14 -0.22 0.00 -0.11 -0.68 0.00 0.00 175.30 174.43 3i1q n LEU 73 N -0.02 1.99 0.00 2.53 -0.00 -0.92 -3.03 117.00 117.56 3i1q n LEU 73 Ca -0.11 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.90 3i1q n LEU 73 Cb 0.62 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 44.04 3i1q n LEU 73 CO 0.28 0.33 0.00 0.52 -0.00 0.00 0.00 177.39 178.52 3i1q n VAL 74 N -2.17 0.00 -1.37 1.96 0.31 -1.25 -2.88 118.33 112.94 3i1q n VAL 74 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 3i1q n VAL 74 Cb 0.35 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.28 3i1q n VAL 74 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 3i1q n ASP 75 N 9.42 -1.46 -4.77 4.52 2.03 -1.24 -3.92 116.55 121.14 3i1q n ASP 75 Ca 0.00 0.00 -0.36 0.00 0.52 0.00 0.00 54.79 54.95 3i1q n ASP 75 Cb 0.00 -0.37 0.01 0.00 -0.72 0.00 0.00 41.12 40.04 3i1q n ASP 75 CO 0.00 0.00 0.00 -0.63 -1.92 0.00 0.00 177.20 174.65 3i1q s ILE 76 N -2.53 2.92 0.00 5.18 1.01 0.27 -1.97 121.20 126.08 3i1q s ILE 76 Ca 0.00 0.64 0.00 0.00 0.00 0.00 0.00 60.65 61.29 3i1q s ILE 76 Cb 0.00 -3.29 0.00 0.00 0.01 0.00 0.00 42.46 39.18 3i1q s ILE 76 CO 0.00 -0.06 0.00 0.52 0.00 0.00 0.00 174.94 175.40 3i1q n VAL 77 N -0.96 0.00 -3.70 2.92 0.31 -1.26 -0.49 118.33 115.15 3i1q n VAL 77 Ca 0.10 -0.01 -0.35 0.00 -0.01 0.00 0.00 64.34 64.08 3i1q n VAL 77 Cb 0.49 0.41 -0.08 0.00 -0.91 0.00 0.00 33.84 33.75 3i1q n VAL 77 CO 0.00 0.00 0.00 -0.70 -1.32 0.00 0.00 176.83 174.81 3i1q s GLU 78 N -1.60 3.00 -0.67 5.55 2.56 -1.21 -4.53 118.70 121.79 3i1q s GLU 78 Ca 0.00 -3.15 -0.26 0.00 0.00 0.00 0.00 54.97 51.56 3i1q s GLU 78 Cb 0.00 -3.82 -0.13 0.00 2.00 0.00 0.00 34.13 32.18 3i1q s GLU 78 CO 0.00 -1.25 2.45 -0.35 -0.56 0.00 0.00 175.26 175.55 3i1q n PRO 79 N 2.48 0.69 -3.69 4.30 -0.04 -1.26 -4.10 135.00 133.37 3i1q n PRO 79 Ca 0.19 -0.18 -0.37 0.00 -0.04 0.00 0.00 63.50 63.10 3i1q n PRO 79 Cb 0.37 -3.00 -0.06 0.00 -0.04 0.00 0.00 33.50 30.76 3i1q n PRO 79 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 3i1q s THR 80 N 11.46 5.26 0.20 0.52 2.01 -1.26 -4.99 115.64 128.84 3i1q s THR 80 Ca 1.06 0.49 0.01 0.00 0.31 0.00 0.00 61.69 63.56 3i1q s THR 80 Cb -0.40 -3.56 -0.08 0.00 0.01 0.00 0.00 72.50 68.47 3i1q s THR 80 CO 0.28 0.56 1.49 -0.33 -0.69 0.00 0.00 174.62 175.93 3i1q h GLU 81 N 4.69 0.33 -0.33 4.92 4.39 -1.97 0.83 114.58 127.45 3i1q h GLU 81 Ca -0.53 -0.25 -0.10 0.00 0.34 0.00 0.00 59.36 58.82 3i1q h GLU 81 Cb 1.22 0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 29.91 3i1q h GLU 81 CO 0.61 0.88 -0.20 0.87 -1.16 0.00 0.00 179.01 180.01 3i1q h LYS 82 N 0.24 0.71 -0.00 2.33 1.57 -1.94 -3.09 116.57 116.39 3i1q h LYS 82 Ca -0.02 -0.33 -0.21 0.00 -1.87 0.00 0.00 60.65 58.23 3i1q h LYS 82 Cb 1.22 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 33.51 3i1q h LYS 82 CO 0.11 0.94 -0.89 0.00 -0.57 0.00 0.00 179.45 179.04 3i1q h THR 83 N 0.48 1.45 0.00 -0.16 1.03 -1.74 -1.71 112.91 112.26 3i1q h THR 83 Ca 0.07 -2.52 -0.03 0.00 -0.01 0.00 0.00 66.41 63.92 3i1q h THR 83 Cb 0.75 2.42 -0.00 0.00 -1.07 0.00 0.00 68.15 70.24 3i1q h THR 83 CO 0.06 0.74 -0.14 1.62 -0.01 0.00 0.00 175.52 177.79 3i1q h VAL 84 N 0.16 0.66 0.00 0.00 3.04 0.60 0.01 116.25 120.72 3i1q h VAL 84 Ca -0.06 -0.59 -0.15 0.00 -1.01 0.00 0.00 66.70 64.90 3i1q h VAL 84 Cb 1.52 1.37 -0.02 0.00 -2.01 0.00 0.00 31.29 32.14 3i1q h VAL 84 CO 0.14 0.14 -0.72 -0.78 -1.01 0.00 0.00 177.57 175.34 3i1q h ASP 85 N 0.00 0.00 -0.15 3.17 3.58 -1.34 -3.17 116.42 118.51 3i1q h ASP 85 Ca -0.00 0.00 0.01 0.00 0.42 0.00 0.00 57.03 57.46 3i1q h ASP 85 Cb 0.36 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 41.40 3i1q h ASP 85 CO 0.02 0.70 0.10 0.00 -2.88 0.00 0.00 179.24 177.18 3i1q h ALA 86 N 1.30 1.93 0.24 -0.78 0.00 -0.09 -1.49 119.26 120.36 3i1q h ALA 86 Ca -0.01 -0.01 -0.34 0.00 0.00 0.00 0.00 54.91 54.55 3i1q h ALA 86 Cb 1.55 -0.05 0.03 0.00 0.00 0.00 0.00 17.79 19.32 3i1q h ALA 86 CO 0.09 0.06 -1.52 1.25 0.00 0.00 0.00 179.25 179.13 3i1q h LEU 87 N 0.17 0.78 -9.72 0.00 7.12 -1.58 -3.39 115.31 108.70 3i1q h LEU 87 Ca 0.06 -0.88 -0.52 0.00 0.13 0.00 0.00 57.88 56.66 3i1q h LEU 87 Cb 0.02 -0.25 0.03 0.00 -0.53 0.00 0.00 40.66 39.93 3i1q h LEU 87 CO -0.01 1.70 0.60 -0.04 -0.13 0.00 0.00 178.44 180.56 3i1q s MET 88 N -2.60 4.45 0.00 1.25 1.00 -0.56 -2.96 119.30 119.87 3i1q s MET 88 Ca -0.10 1.99 0.00 0.00 0.00 0.00 0.00 55.69 57.58 3i1q s MET 88 Cb 0.04 -3.19 0.00 0.00 0.00 0.00 0.00 34.83 31.69 3i1q s MET 88 CO 0.93 -0.14 0.00 -2.13 0.00 0.00 0.00 175.02 173.68 3i1q n ARG 89 N 2.15 0.00 -1.89 2.03 3.00 -1.26 -4.75 116.66 115.94 3i1q n ARG 89 Ca 0.04 0.00 -0.40 0.00 -0.00 0.00 0.00 57.85 57.49 3i1q n ARG 89 Cb 0.43 -0.10 0.04 0.00 0.00 0.00 0.00 32.46 32.83 3i1q n ARG 89 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.63 178.91 3i1q n LEU 90 N 0.00 7.54 -0.10 6.15 4.77 -1.16 -4.62 117.00 129.59 3i1q n LEU 90 Ca 0.00 -4.81 -0.20 0.00 -0.03 0.00 0.00 56.01 50.96 3i1q n LEU 90 Cb 0.00 -1.06 -0.11 0.00 -2.33 0.00 0.00 43.42 39.91 3i1q n LEU 90 CO 0.00 1.75 -0.42 -2.24 -1.33 0.00 0.00 177.39 175.15 3i1q h ASP 91 N 2.95 0.00 0.00 -1.43 2.03 -1.85 -3.45 116.42 114.67 3i1q h ASP 91 Ca 0.57 -0.53 0.00 0.00 -0.73 0.00 0.00 57.03 56.34 3i1q h ASP 91 Cb 0.06 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.56 3i1q h ASP 91 CO 1.45 1.41 0.00 0.00 -1.03 0.00 0.00 179.24 181.06 3i1q n LEU 92 N -4.46 0.00 -2.65 0.15 -0.00 -1.26 -4.96 117.00 103.82 3i1q n LEU 92 Ca -0.29 0.00 -0.04 0.00 -0.00 0.00 0.00 56.01 55.68 3i1q n LEU 92 Cb 0.64 0.00 -0.03 0.00 -0.00 0.00 0.00 43.42 44.03 3i1q n LEU 92 CO 0.20 -0.03 -0.62 0.00 -0.00 0.00 0.00 177.39 176.94 3i1q n ALA 93 N 2.02 -3.61 -2.65 1.47 0.00 -1.26 -4.97 120.51 111.52 3i1q n ALA 93 Ca 0.00 1.80 -0.38 0.00 0.00 0.00 0.00 53.44 54.87 3i1q n ALA 93 Cb 0.00 -3.54 -0.06 0.00 0.00 0.00 0.00 19.45 15.85 3i1q n ALA 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i1q s ALA 94 N -0.97 3.55 0.00 0.00 0.00 -1.26 -3.99 121.76 119.08 3i1q s ALA 94 Ca -0.20 -0.22 0.00 0.00 0.00 0.00 0.00 51.96 51.54 3i1q s ALA 94 Cb 0.01 -2.55 0.00 0.00 0.00 0.00 0.00 23.12 20.59 3i1q s ALA 94 CO 0.78 0.15 0.00 0.41 0.00 0.00 0.00 175.76 177.10 3i1q n GLY 95 N 2.84 0.91 3.05 0.00 0.00 -1.26 -5.06 105.19 105.68 3i1q n GLY 95 Ca -0.10 -0.02 -0.32 0.00 0.00 0.00 0.00 46.02 45.58 3i1q n GLY 95 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3i1q s VAL 96 N -2.00 2.30 -0.08 1.61 -7.23 -1.26 -4.59 120.40 109.15 3i1q s VAL 96 Ca 0.00 -2.04 -0.30 0.00 -1.81 0.00 0.00 61.98 57.84 3i1q s VAL 96 Cb 0.00 -2.55 -0.02 0.00 0.56 0.00 0.00 36.38 34.36 3i1q s VAL 96 CO 0.00 -0.37 1.15 -0.62 -0.31 0.00 0.00 175.10 174.96 3i1q s ASP 97 N 1.02 7.09 0.03 4.85 3.68 -0.72 -4.87 116.67 127.75 3i1q s ASP 97 Ca 0.03 1.72 0.06 0.00 2.13 0.00 0.00 52.55 56.49 3i1q s ASP 97 Cb -0.20 -2.56 -0.03 0.00 -1.45 0.00 0.00 42.92 38.69 3i1q s ASP 97 CO -0.06 -0.57 -0.15 0.68 0.13 0.00 0.00 175.17 175.20 3i1q s VAL 98 N 2.30 3.03 -0.34 1.11 -7.23 -1.25 -1.32 120.40 116.70 3i1q s VAL 98 Ca 0.54 -1.07 -0.00 0.00 -1.81 0.00 0.00 61.98 59.64 3i1q s VAL 98 Cb -0.23 -2.29 0.14 0.00 0.56 0.00 0.00 36.38 34.56 3i1q s VAL 98 CO 0.20 0.35 0.21 -1.10 -0.31 0.00 0.00 175.10 174.46 3i1q s GLN 99 N -1.43 0.49 0.18 4.82 -0.21 0.19 -4.91 119.66 118.80 3i1q s GLN 99 Ca 0.15 -1.14 0.01 0.00 0.02 0.00 0.00 55.36 54.41 3i1q s GLN 99 Cb -0.11 -1.21 0.07 0.00 1.00 0.00 0.00 33.01 32.76 3i1q s GLN 99 CO 0.06 -1.18 1.43 -0.84 -2.12 0.00 0.00 175.29 172.64 3i1q h ILE 100 N 5.26 1.43 -1.19 1.08 3.07 -1.85 -1.66 117.51 123.65 3i1q h ILE 100 Ca 0.02 -2.32 -0.07 0.00 1.55 0.00 0.00 64.86 64.04 3i1q h ILE 100 Cb 0.99 2.25 0.04 0.00 -0.27 0.00 0.00 36.82 39.83 3i1q h ILE 100 CO 0.28 0.68 -0.03 -1.20 -1.05 0.00 0.00 178.15 176.83 3i1q n SER 101 N -3.77 -2.07 0.00 2.16 7.64 -1.26 -4.47 113.62 111.85 3i1q n SER 101 Ca -0.04 -0.17 0.14 0.00 1.01 0.00 0.00 58.87 59.82 3i1q n SER 101 Cb 0.74 -0.21 0.86 0.00 -1.01 0.00 0.00 64.21 64.58 3i1q n SER 101 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21