#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i8h s ILE 4 N 0.00 4.91 0.16 -0.18 1.01 -1.09 -3.21 121.20 122.79 3i8h s ILE 4 Ca 0.00 0.51 0.10 0.00 0.00 0.00 0.00 60.65 61.25 3i8h s ILE 4 Cb 0.00 -4.07 -0.04 0.00 0.01 0.00 0.00 42.46 38.36 3i8h s ILE 4 CO 0.00 -0.32 -0.17 -0.60 0.00 0.00 0.00 174.94 173.86 3i8h s ARG 5 N 2.66 1.80 -0.23 2.79 3.52 -0.31 -1.57 118.95 127.61 3i8h s ARG 5 Ca 0.23 -1.30 -0.05 0.00 -0.13 0.00 0.00 55.73 54.48 3i8h s ARG 5 Cb -0.15 -2.06 0.12 0.00 -1.56 0.00 0.00 34.95 31.30 3i8h s ARG 5 CO 0.15 0.44 0.44 0.96 -0.81 0.00 0.00 175.30 176.49 3i8h s ILE 6 N -1.47 -0.70 -0.08 4.11 -5.25 -0.91 -2.22 121.20 114.68 3i8h s ILE 6 Ca 0.21 0.06 -0.11 0.00 -0.99 0.00 0.00 60.65 59.82 3i8h s ILE 6 Cb -0.09 -0.77 -0.05 0.00 2.95 0.00 0.00 42.46 44.50 3i8h s ILE 6 CO 0.12 -0.00 0.26 -0.54 -1.79 0.00 0.00 174.94 172.99 3i8h s LYS 7 N 2.64 3.76 -0.25 0.37 1.02 -1.10 -1.80 119.74 124.38 3i8h s LYS 7 Ca 0.04 0.11 0.01 0.00 0.02 0.00 0.00 55.97 56.15 3i8h s LYS 7 Cb -0.13 -3.24 0.04 0.00 -0.52 0.00 0.00 37.83 33.98 3i8h s LYS 7 CO -0.15 0.66 -0.09 -0.51 -0.92 0.00 0.00 175.35 174.34 3i8h s LEU 8 N -0.79 3.29 -0.07 3.17 1.43 0.46 -2.64 118.68 123.52 3i8h s LEU 8 Ca 0.18 -1.14 0.05 0.00 -1.03 0.00 0.00 54.13 52.19 3i8h s LEU 8 Cb -0.14 -1.60 -0.01 0.00 0.03 0.00 0.00 46.19 44.48 3i8h s LEU 8 CO 0.07 -0.16 -0.24 -0.13 0.23 0.00 0.00 176.35 176.12 3i8h s ARG 9 N 1.21 2.70 0.37 1.70 0.52 -1.17 -1.44 118.95 122.84 3i8h s ARG 9 Ca -0.04 -0.88 -0.15 0.00 -0.52 0.00 0.00 55.73 54.14 3i8h s ARG 9 Cb -0.18 -2.18 0.05 0.00 0.52 0.00 0.00 34.95 33.16 3i8h s ARG 9 CO -0.05 0.29 0.75 0.20 0.02 0.00 0.00 175.30 176.52 3i8h s GLY 10 N 0.05 0.41 -0.14 -3.53 0.00 -1.20 -2.02 107.32 100.89 3i8h s GLY 10 Ca -0.10 -0.77 0.00 0.00 0.00 0.00 0.00 44.72 43.86 3i8h s GLY 10 CO 0.06 -0.35 0.28 0.69 0.00 0.00 0.00 173.10 173.78 3i8h n PHE 11 N -0.52 0.87 -3.30 1.90 0.99 -1.26 -1.04 117.46 115.10 3i8h n PHE 11 Ca -0.07 0.21 -0.46 0.00 -0.00 0.00 0.00 57.45 57.13 3i8h n PHE 11 Cb 0.60 -1.12 -0.05 0.00 -1.00 0.00 0.00 39.48 37.90 3i8h n PHE 11 CO 0.00 0.00 0.00 0.34 -0.00 0.00 0.00 176.76 177.10 3i8h s ASP 12 N -6.64 6.18 0.23 4.37 3.68 -1.26 -4.68 116.67 118.55 3i8h s ASP 12 Ca -0.21 -1.66 -0.06 0.00 2.13 0.00 0.00 52.55 52.76 3i8h s ASP 12 Cb 0.07 -2.22 0.33 0.00 -1.45 0.00 0.00 42.92 39.65 3i8h s ASP 12 CO 0.75 -0.85 1.83 1.12 0.13 0.00 0.00 175.17 178.14 3i8h h HIS 13 N 8.90 0.87 -0.96 -5.34 2.07 -1.92 -2.59 115.15 116.18 3i8h h HIS 13 Ca -0.30 0.03 0.27 0.00 -2.85 0.00 0.00 60.37 57.52 3i8h h HIS 13 Cb 1.10 -0.27 -0.17 0.00 2.57 0.00 0.00 27.41 30.63 3i8h h HIS 13 CO 0.73 0.41 0.07 -0.22 -3.07 0.00 0.00 177.93 175.85 3i8h h LYS 14 N 0.85 0.04 0.01 5.12 3.64 -2.00 -1.61 116.57 122.62 3i8h h LYS 14 Ca 0.36 -0.00 -0.29 0.00 -1.27 0.00 0.00 60.65 59.44 3i8h h LYS 14 Cb 0.23 -0.01 -0.04 0.00 -0.41 0.00 0.00 32.23 32.00 3i8h h LYS 14 CO -0.20 0.02 -1.61 0.25 -2.27 0.00 0.00 179.45 175.65 3i8h n THR 15 N -5.44 1.56 -0.29 1.00 -2.24 -1.12 -3.89 114.28 103.85 3i8h n THR 15 Ca 0.23 -0.17 0.06 0.00 -2.27 0.00 0.00 64.05 61.90 3i8h n THR 15 Cb 0.75 -1.97 0.13 0.00 -2.10 0.00 0.00 70.33 67.14 3i8h n THR 15 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 3i8h n LEU 16 N -4.28 -0.28 -0.22 3.22 -0.00 -0.99 0.90 117.00 115.35 3i8h n LEU 16 Ca -0.37 1.41 -0.08 0.00 -0.00 0.00 0.00 56.01 56.97 3i8h n LEU 16 Cb 0.76 -0.43 0.03 0.00 -0.00 0.00 0.00 43.42 43.78 3i8h n LEU 16 CO 0.18 -1.36 0.96 -0.78 -0.00 0.00 0.00 177.39 176.39 3i8h h ASP 17 N 0.00 0.90 -0.08 1.96 -0.00 -1.49 -2.62 116.42 115.09 3i8h h ASP 17 Ca 0.40 -0.20 0.02 0.00 -0.00 0.00 0.00 57.03 57.25 3i8h h ASP 17 Cb 0.64 -0.24 -0.02 0.00 -0.00 0.00 0.00 39.33 39.71 3i8h h ASP 17 CO -0.84 0.87 -0.05 0.00 -0.00 0.00 0.00 179.24 179.22 3i8h h ALA 18 N 1.07 0.03 0.00 -0.78 0.00 0.40 0.43 119.26 120.41 3i8h h ALA 18 Ca 0.20 0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.15 3i8h h ALA 18 Cb 0.28 0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.18 3i8h h ALA 18 CO -0.01 -0.51 0.00 -1.13 0.00 0.00 0.00 179.25 177.60 3i8h n SER 19 N -5.17 0.00 -0.11 0.00 3.41 -0.72 -1.23 113.62 109.80 3i8h n SER 19 Ca -0.05 -0.13 -0.22 0.00 -0.26 0.00 0.00 58.87 58.22 3i8h n SER 19 Cb 0.10 -0.19 -0.09 0.00 -0.26 0.00 0.00 64.21 63.76 3i8h n SER 19 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3i8h n ALA 20 N -1.19 0.90 0.30 7.33 0.00 0.01 -2.89 120.51 124.98 3i8h n ALA 20 Ca 0.09 -0.73 0.19 0.00 0.00 0.00 0.00 53.44 53.00 3i8h n ALA 20 Cb 0.10 -0.21 1.04 0.00 0.00 0.00 0.00 19.45 20.38 3i8h n ALA 20 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 3i8h h GLN 21 N -1.00 0.00 0.00 0.00 4.15 0.08 -2.68 115.11 115.65 3i8h h GLN 21 Ca -0.42 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.00 3i8h h GLN 21 Cb 1.31 0.00 0.00 0.00 0.21 0.00 0.00 27.48 29.00 3i8h h GLN 21 CO -0.25 0.00 -0.03 -0.22 -1.93 0.00 0.00 178.83 176.40 3i8h h LYS 22 N 0.00 0.00 -0.56 1.69 3.11 -1.28 -3.25 116.57 116.28 3i8h h LYS 22 Ca 0.00 0.00 0.16 0.00 -2.81 0.00 0.00 60.65 58.00 3i8h h LYS 22 Cb 0.11 0.00 -0.02 0.00 -1.00 0.00 0.00 32.23 31.32 3i8h h LYS 22 CO 0.00 0.00 0.69 0.82 -2.81 0.00 0.00 179.45 178.15 3i8h h ILE 23 N -0.56 0.22 0.00 2.00 2.04 -1.38 1.36 117.51 121.19 3i8h h ILE 23 Ca 0.00 0.00 -0.12 0.00 1.00 0.00 0.00 64.86 65.74 3i8h h ILE 23 Cb 0.03 0.44 -0.02 0.00 -0.74 0.00 0.00 36.82 36.53 3i8h h ILE 23 CO 0.00 0.00 -0.58 0.58 0.00 0.00 0.00 178.15 178.15 3i8h h VAL 24 N 0.00 1.20 -0.00 1.67 2.07 -1.60 -2.74 116.25 116.84 3i8h h VAL 24 Ca 0.27 -2.14 0.00 0.00 0.82 0.00 0.00 66.70 65.64 3i8h h VAL 24 Cb 1.64 2.23 0.00 0.00 -1.52 0.00 0.00 31.29 33.64 3i8h h VAL 24 CO -0.00 0.57 -0.14 -0.62 0.02 0.00 0.00 177.57 177.39 3i8h n GLU 25 N -3.54 0.72 -1.82 1.57 1.02 0.46 -3.69 120.64 115.36 3i8h n GLU 25 Ca -0.00 -0.29 -0.37 0.00 -0.02 0.00 0.00 57.16 56.48 3i8h n GLU 25 Cb 0.65 -1.49 0.01 0.00 -0.02 0.00 0.00 31.44 30.59 3i8h n GLU 25 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3i8h n ALA 26 N -0.88 6.51 0.00 0.62 0.00 -0.96 -3.91 120.51 121.88 3i8h n ALA 26 Ca 0.14 -3.84 0.00 0.00 0.00 0.00 0.00 53.44 49.73 3i8h n ALA 26 Cb 0.29 -2.05 0.00 0.00 0.00 0.00 0.00 19.45 17.70 3i8h n ALA 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i8h n ALA 27 N -0.15 0.00 0.23 0.00 0.00 -1.25 -4.66 120.51 114.69 3i8h n ALA 27 Ca 0.53 0.00 0.06 0.00 0.00 0.00 0.00 53.44 54.03 3i8h n ALA 27 Cb 0.32 0.00 0.28 0.00 0.00 0.00 0.00 19.45 20.05 3i8h n ALA 27 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3i8h n ARG 28 N -1.21 0.06 -2.57 0.00 1.74 -1.24 0.16 116.66 113.60 3i8h n ARG 28 Ca 0.00 0.45 -0.08 0.00 -0.77 0.00 0.00 57.85 57.45 3i8h n ARG 28 Cb 0.00 -1.65 0.04 0.00 -1.02 0.00 0.00 32.46 29.83 3i8h n ARG 28 CO 0.00 0.00 0.00 -2.13 -1.52 0.00 0.00 177.63 173.98 3i8h n ARG 29 N -1.77 2.33 0.00 5.56 0.63 -1.25 -4.85 116.66 117.31 3i8h n ARG 29 Ca 0.01 -3.72 0.00 0.00 -0.92 0.00 0.00 57.85 53.22 3i8h n ARG 29 Cb 0.09 -1.82 0.00 0.00 0.45 0.00 0.00 32.46 31.18 3i8h n ARG 29 CO 0.00 0.00 0.00 -1.13 -2.51 0.00 0.00 177.63 173.99 3i8h n SER 30 N -0.62 0.00 -3.85 6.15 3.41 -0.51 -5.00 113.62 113.20 3i8h n SER 30 Ca 0.19 0.00 -0.23 0.00 -0.26 0.00 0.00 58.87 58.57 3i8h n SER 30 Cb 0.85 0.00 -0.05 0.00 -0.26 0.00 0.00 64.21 64.75 3i8h n SER 30 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3i8h n GLY 31 N 0.00 3.70 0.00 5.00 0.00 0.43 -4.44 105.19 109.88 3i8h n GLY 31 Ca 0.00 -2.29 0.00 0.00 0.00 0.00 0.00 46.02 43.73 3i8h n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i8h n ALA 32 N -1.79 0.00 -1.71 4.61 0.00 -1.26 -4.35 120.51 116.02 3i8h n ALA 32 Ca -0.15 0.00 -0.37 0.00 0.00 0.00 0.00 53.44 52.92 3i8h n ALA 32 Cb 0.47 0.00 0.07 0.00 0.00 0.00 0.00 19.45 19.98 3i8h n ALA 32 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 3i8h n GLN 33 N -1.37 1.10 -4.06 0.00 6.02 -1.26 -4.52 117.38 113.29 3i8h n GLN 33 Ca 0.00 0.43 -0.23 0.00 -0.01 0.00 0.00 57.00 57.20 3i8h n GLN 33 Cb 0.00 -2.47 -0.17 0.00 1.02 0.00 0.00 30.24 28.62 3i8h n GLN 33 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 3i8h s VAL 34 N -1.40 0.65 -0.26 5.09 1.01 -1.26 -3.41 120.40 120.82 3i8h s VAL 34 Ca 0.81 -0.13 -0.29 0.00 0.00 0.00 0.00 61.98 62.38 3i8h s VAL 34 Cb -0.39 -0.70 -0.03 0.00 0.00 0.00 0.00 36.38 35.26 3i8h s VAL 34 CO 0.42 0.28 1.87 -0.94 0.00 0.00 0.00 175.10 176.72 3i8h s SER 35 N 1.32 5.91 0.78 3.32 1.04 -0.75 -4.92 113.70 120.40 3i8h s SER 35 Ca -0.04 1.57 -0.15 0.00 0.48 0.00 0.00 55.95 57.82 3i8h s SER 35 Cb -0.14 -2.52 -0.13 0.00 0.10 0.00 0.00 66.02 63.33 3i8h s SER 35 CO -0.02 -1.65 -0.59 0.61 0.98 0.00 0.00 173.24 172.57 3i8h n GLY 36 N 5.31 -3.77 3.54 7.32 0.00 -1.26 -3.76 105.19 112.56 3i8h n GLY 36 Ca 0.24 -0.59 -0.39 0.00 0.00 0.00 0.00 46.02 45.27 3i8h n GLY 36 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 3i8h n PRO 37 N 1.99 0.98 -2.90 1.61 -0.02 -1.26 -4.74 135.00 130.65 3i8h n PRO 37 Ca -0.00 0.09 -0.43 0.00 -2.02 0.00 0.00 63.50 61.13 3i8h n PRO 37 Cb 0.46 -3.00 -0.05 0.00 -0.02 0.00 0.00 33.50 30.89 3i8h n PRO 37 CO 0.00 0.00 0.00 0.96 1.98 0.00 0.00 175.50 178.44 3i8h s ILE 38 N 10.77 4.50 -0.14 4.25 -4.36 0.34 -4.90 121.20 131.68 3i8h s ILE 38 Ca 1.06 0.27 -0.29 0.00 -0.26 0.00 0.00 60.65 61.43 3i8h s ILE 38 Cb -0.44 -4.46 -0.04 0.00 1.25 0.00 0.00 42.46 38.77 3i8h s ILE 38 CO 0.33 -0.97 1.64 -2.16 0.24 0.00 0.00 174.94 174.02 3i8h s PRO 39 N 3.65 3.98 0.68 0.37 0.04 -1.26 -1.65 135.00 140.81 3i8h s PRO 39 Ca 0.29 1.93 -0.07 0.00 0.04 0.00 0.00 61.00 63.19 3i8h s PRO 39 Cb -0.13 -4.01 0.04 0.00 0.04 0.00 0.00 34.50 30.44 3i8h s PRO 39 CO 0.20 -1.07 1.00 -0.51 0.04 0.00 0.00 177.00 176.66 3i8h s LEU 40 N 4.65 2.93 0.21 -3.56 1.43 0.13 -4.97 118.68 119.50 3i8h s LEU 40 Ca 0.73 0.65 -0.30 0.00 -1.03 0.00 0.00 54.13 54.17 3i8h s LEU 40 Cb -0.29 -3.36 -0.09 0.00 0.03 0.00 0.00 46.19 42.48 3i8h s LEU 40 CO 0.29 -1.42 1.29 -2.16 0.23 0.00 0.00 176.35 174.58 3i8h s PRO 41 N -5.21 4.40 0.21 1.29 0.04 -1.26 -4.43 135.00 130.04 3i8h s PRO 41 Ca 0.58 2.05 -0.30 0.00 0.04 0.00 0.00 61.00 63.37 3i8h s PRO 41 Cb -0.11 -3.18 -0.08 0.00 0.04 0.00 0.00 34.50 31.17 3i8h s PRO 41 CO 0.46 -0.21 1.12 0.99 0.04 0.00 0.00 177.00 179.39 3i8h s THR 42 N -0.09 3.72 -0.59 1.26 2.01 -1.26 -4.59 115.64 116.10 3i8h s THR 42 Ca 0.55 1.54 -0.13 0.00 0.31 0.00 0.00 61.69 63.96 3i8h s THR 42 Cb -0.36 -3.98 0.15 0.00 0.01 0.00 0.00 72.50 68.32 3i8h s THR 42 CO 0.40 0.29 0.51 -0.13 -0.69 0.00 0.00 174.62 175.00 3i8h s ARG 43 N -0.63 2.95 0.39 4.92 1.81 -1.18 -4.99 118.95 122.22 3i8h s ARG 43 Ca 0.49 -1.95 -0.24 0.00 -1.72 0.00 0.00 55.73 52.31 3i8h s ARG 43 Cb -0.31 -4.18 -0.10 0.00 -0.45 0.00 0.00 34.95 29.92 3i8h s ARG 43 CO 0.37 -1.27 1.00 0.08 -0.68 0.00 0.00 175.30 174.80 3i8h s VAL 44 N 1.10 3.99 -0.41 3.52 1.01 -1.26 -3.18 120.40 125.17 3i8h s VAL 44 Ca 0.08 1.48 0.01 0.00 0.00 0.00 0.00 61.98 63.56 3i8h s VAL 44 Cb -0.24 -3.75 0.14 0.00 0.00 0.00 0.00 36.38 32.53 3i8h s VAL 44 CO -0.01 -0.03 0.23 -0.60 0.00 0.00 0.00 175.10 174.69 3i8h s ARG 45 N -2.54 1.02 0.17 2.72 3.52 -1.19 -4.98 118.95 117.67 3i8h s ARG 45 Ca 0.57 -1.75 -0.07 0.00 -0.13 0.00 0.00 55.73 54.35 3i8h s ARG 45 Cb -0.18 -1.96 -0.06 0.00 -1.56 0.00 0.00 34.95 31.19 3i8h s ARG 45 CO 0.23 -1.18 0.44 1.03 -0.81 0.00 0.00 175.30 175.02 3i8h s ARG 46 N 0.62 3.70 -0.05 5.12 0.52 -1.26 -0.14 118.95 127.45 3i8h s ARG 46 Ca 0.18 0.06 0.01 0.00 -0.52 0.00 0.00 55.73 55.46 3i8h s ARG 46 Cb -0.24 -2.79 0.02 0.00 0.52 0.00 0.00 34.95 32.46 3i8h s ARG 46 CO 0.01 0.42 -0.07 -0.06 0.02 0.00 0.00 175.30 175.62 3i8h s PHE 47 N -1.69 0.98 -0.19 -0.53 0.40 0.26 -4.93 117.98 112.28 3i8h s PHE 47 Ca 0.43 -0.32 -0.07 0.00 -0.60 0.00 0.00 56.93 56.37 3i8h s PHE 47 Cb -0.12 -0.81 -0.04 0.00 0.51 0.00 0.00 43.02 42.56 3i8h s PHE 47 CO 0.23 -0.24 0.04 0.99 0.70 0.00 0.00 175.22 176.94 3i8h s THR 48 N 0.93 4.51 0.11 0.64 2.01 -1.26 0.29 115.64 122.86 3i8h s THR 48 Ca -0.11 -0.13 0.03 0.00 0.31 0.00 0.00 61.69 61.80 3i8h s THR 48 Cb -0.15 -3.03 -0.04 0.00 0.01 0.00 0.00 72.50 69.29 3i8h s THR 48 CO 0.01 0.45 -0.09 -0.69 -0.69 0.00 0.00 174.62 173.60 3i8h s VAL 49 N 0.58 0.95 -0.23 3.82 1.01 -0.94 -4.93 120.40 120.66 3i8h s VAL 49 Ca 0.02 -1.81 -0.29 0.00 0.00 0.00 0.00 61.98 59.90 3i8h s VAL 49 Cb -0.13 -1.55 0.01 0.00 0.00 0.00 0.00 36.38 34.70 3i8h s VAL 49 CO 0.02 -0.68 1.03 -0.63 0.00 0.00 0.00 175.10 174.84 3i8h s ILE 50 N -2.92 4.69 0.30 2.22 -1.09 -1.26 0.39 121.20 123.53 3i8h s ILE 50 Ca 0.10 2.00 0.02 0.00 -2.23 0.00 0.00 60.65 60.54 3i8h s ILE 50 Cb 0.00 -4.30 0.29 0.00 -1.58 0.00 0.00 42.46 36.88 3i8h s ILE 50 CO -0.01 -0.17 1.85 0.03 -1.23 0.00 0.00 174.94 175.42 3i8h h ARG 51 N 7.46 0.93 -6.87 2.79 3.08 -1.78 -3.42 114.38 116.56 3i8h h ARG 51 Ca -0.19 -0.06 -0.47 0.00 0.07 0.00 0.00 59.98 59.33 3i8h h ARG 51 Cb 1.06 -0.21 -0.02 0.00 0.08 0.00 0.00 29.97 30.88 3i8h h ARG 51 CO 0.97 0.62 0.29 0.20 -1.07 0.00 0.00 179.97 180.98 3i8h s GLY 52 N -3.50 2.63 0.10 0.04 0.00 -1.26 -4.95 107.32 100.37 3i8h s GLY 52 Ca -0.12 0.40 0.27 0.00 0.00 0.00 0.00 44.72 45.28 3i8h s GLY 52 CO 0.80 0.77 1.75 -1.55 0.00 0.00 0.00 173.10 174.88 3i8h n PRO 53 N 0.20 0.14 0.00 2.90 -0.04 -1.26 -4.67 135.00 132.26 3i8h n PRO 53 Ca 0.03 0.09 0.00 0.00 -0.04 0.00 0.00 63.50 63.58 3i8h n PRO 53 Cb 0.51 -1.64 0.00 0.00 -0.04 0.00 0.00 33.50 32.33 3i8h n PRO 53 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 3i8h n PHE 54 N -1.87 0.00 -3.22 0.54 7.35 -1.26 -5.10 117.46 113.90 3i8h n PHE 54 Ca 0.06 0.00 -0.02 0.00 -0.76 0.00 0.00 57.45 56.73 3i8h n PHE 54 Cb 0.39 0.00 -0.03 0.00 0.35 0.00 0.00 39.48 40.18 3i8h n PHE 54 CO 0.00 0.00 0.00 0.15 -0.76 0.00 0.00 176.76 176.15 3i8h s LYS 55 N 0.00 0.49 -0.33 -4.13 1.02 -1.26 -4.98 119.74 110.55 3i8h s LYS 55 Ca 0.00 0.56 0.15 0.00 0.02 0.00 0.00 55.97 56.70 3i8h s LYS 55 Cb 0.00 0.06 0.43 0.00 -0.52 0.00 0.00 37.83 37.80 3i8h s LYS 55 CO 0.00 -0.86 1.47 0.72 -0.92 0.00 0.00 175.35 175.76 3i8h n HIS 56 N 5.40 -1.51 0.00 3.18 8.25 -1.26 -5.03 115.22 124.24 3i8h n HIS 56 Ca 0.01 -1.80 0.00 0.00 -0.26 0.00 0.00 57.72 55.67 3i8h n HIS 56 Cb 0.51 1.26 0.00 0.00 1.12 0.00 0.00 29.99 32.88 3i8h n HIS 56 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 3i8h n LYS 57 N -1.38 0.00 0.00 -0.41 0.00 -1.26 -4.15 118.16 110.97 3i8h n LYS 57 Ca -0.13 0.00 0.00 0.00 0.00 0.00 0.00 58.31 58.18 3i8h n LYS 57 Cb 0.87 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.90 3i8h n LYS 57 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.40 177.15 3i8h n ASP 58 N -1.34 -0.01 -1.86 3.14 8.00 -1.26 -4.58 116.55 118.64 3i8h n ASP 58 Ca 0.00 -0.06 -0.06 0.00 0.71 0.00 0.00 54.79 55.39 3i8h n ASP 58 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.10 3i8h n ASP 58 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61 3i8h n SER 59 N -0.18 -0.83 0.00 -2.24 7.64 -1.26 -4.77 113.62 111.98 3i8h n SER 59 Ca 0.00 -0.07 0.00 0.00 1.01 0.00 0.00 58.87 59.81 3i8h n SER 59 Cb 0.00 -0.25 0.00 0.00 -1.01 0.00 0.00 64.21 62.95 3i8h n SER 59 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 3i8h n ARG 60 N -0.31 3.62 -3.15 1.43 1.74 -1.26 -4.13 116.66 114.59 3i8h n ARG 60 Ca -0.03 0.00 0.05 0.00 -0.77 0.00 0.00 57.85 57.11 3i8h n ARG 60 Cb 0.11 0.00 -0.02 0.00 -1.02 0.00 0.00 32.46 31.53 3i8h n ARG 60 CO 0.00 0.00 0.00 -2.00 -1.52 0.00 0.00 177.63 174.11 3i8h s GLU 61 N 4.31 0.18 0.04 5.56 2.12 0.16 -4.45 118.70 126.62 3i8h s GLU 61 Ca 0.00 0.32 0.04 0.00 0.36 0.00 0.00 54.97 55.68 3i8h s GLU 61 Cb 0.00 0.18 -0.04 0.00 0.26 0.00 0.00 34.13 34.53 3i8h s GLU 61 CO 0.00 -0.19 -0.04 -3.38 -0.54 0.00 0.00 175.26 171.11 3i8h s HIS 62 N 2.95 2.93 0.52 5.30 -3.43 -1.26 -2.22 115.29 120.08 3i8h s HIS 62 Ca -0.02 -0.03 0.01 0.00 -0.80 0.00 0.00 55.06 54.23 3i8h s HIS 62 Cb -0.10 -1.58 -0.01 0.00 -1.43 0.00 0.00 32.58 29.46 3i8h s HIS 62 CO -0.11 0.43 0.04 -0.06 -2.00 0.00 0.00 174.74 173.04 3i8h s PHE 63 N -1.13 1.83 0.03 0.38 0.08 0.15 -4.92 117.98 114.40 3i8h s PHE 63 Ca 0.20 -0.95 -0.05 0.00 0.12 0.00 0.00 56.93 56.25 3i8h s PHE 63 Cb -0.11 -1.64 -0.01 0.00 -0.57 0.00 0.00 43.02 40.69 3i8h s PHE 63 CO 0.12 0.16 0.09 -1.83 -0.10 0.00 0.00 175.22 173.66 3i8h s GLU 64 N -3.92 0.55 -0.53 0.44 -1.05 -1.26 0.91 118.70 113.84 3i8h s GLU 64 Ca 0.08 -0.70 0.04 0.00 -0.15 0.00 0.00 54.97 54.24 3i8h s GLU 64 Cb 0.01 0.22 0.15 0.00 -0.44 0.00 0.00 34.13 34.06 3i8h s GLU 64 CO 0.04 -0.13 0.32 -1.17 0.95 0.00 0.00 175.26 175.27 3i8h s LEU 65 N -1.98 3.60 0.09 1.83 2.96 0.80 -4.93 118.68 121.06 3i8h s LEU 65 Ca -0.07 -3.09 -0.31 0.00 -0.22 0.00 0.00 54.13 50.44 3i8h s LEU 65 Cb -0.03 -1.31 -0.08 0.00 0.50 0.00 0.00 46.19 45.27 3i8h s LEU 65 CO -0.03 -0.20 1.41 -0.13 -1.32 0.00 0.00 176.35 176.07 3i8h s ARG 66 N -0.32 4.31 -0.61 1.98 0.52 -1.26 -3.16 118.95 120.41 3i8h s ARG 66 Ca 0.21 2.07 0.04 0.00 -0.52 0.00 0.00 55.73 57.52 3i8h s ARG 66 Cb -0.17 -3.32 0.15 0.00 0.52 0.00 0.00 34.95 32.12 3i8h s ARG 66 CO -0.06 -0.48 0.38 0.99 0.02 0.00 0.00 175.30 176.15 3i8h s THR 67 N 1.42 2.84 0.98 0.02 2.01 -1.19 -4.00 115.64 117.71 3i8h s THR 67 Ca 0.65 -3.68 -0.12 0.00 0.31 0.00 0.00 61.69 58.85 3i8h s THR 67 Cb -0.36 -2.91 0.18 0.00 0.01 0.00 0.00 72.50 69.42 3i8h s THR 67 CO 0.30 -0.89 1.09 -1.00 -0.69 0.00 0.00 174.62 173.42 3i8h s HIS 68 N -0.75 1.89 -0.01 4.92 0.09 -0.20 -3.09 115.29 118.12 3i8h s HIS 68 Ca 0.20 1.35 -0.00 0.00 -0.00 0.00 0.00 55.06 56.61 3i8h s HIS 68 Cb -0.17 -3.18 0.02 0.00 -0.00 0.00 0.00 32.58 29.24 3i8h s HIS 68 CO -0.07 -2.91 0.02 -0.80 -0.00 0.00 0.00 174.74 170.98 3i8h s ASN 69 N -3.00 0.04 -0.08 1.40 0.01 -1.26 -3.23 114.94 108.82 3i8h s ASN 69 Ca 0.66 0.03 -0.03 0.00 -0.71 0.00 0.00 52.86 52.80 3i8h s ASN 69 Cb -0.21 -0.03 0.04 0.00 0.41 0.00 0.00 41.25 41.46 3i8h s ASN 69 CO 0.59 -0.08 0.16 -0.60 -1.51 0.00 0.00 177.10 175.67 3i8h s ARG 70 N 0.63 0.08 0.06 -0.60 3.52 -0.52 0.17 118.95 122.28 3i8h s ARG 70 Ca -0.05 0.47 0.08 0.00 -0.13 0.00 0.00 55.73 56.10 3i8h s ARG 70 Cb -0.07 -0.20 -0.03 0.00 -1.56 0.00 0.00 34.95 33.08 3i8h s ARG 70 CO -0.02 -0.22 -0.21 -1.17 -0.81 0.00 0.00 175.30 172.87 3i8h s LEU 71 N 1.64 2.46 -0.12 -0.88 2.96 -0.66 0.17 118.68 124.25 3i8h s LEU 71 Ca -0.04 -0.52 -0.11 0.00 -0.22 0.00 0.00 54.13 53.24 3i8h s LEU 71 Cb -0.12 -1.42 0.03 0.00 0.50 0.00 0.00 46.19 45.19 3i8h s LEU 71 CO -0.06 0.24 0.33 -0.69 -1.32 0.00 0.00 176.35 174.84 3i8h s VAL 72 N -0.92 -0.00 0.07 1.68 1.01 -0.74 -0.50 120.40 120.99 3i8h s VAL 72 Ca 0.14 0.01 0.06 0.00 0.00 0.00 0.00 61.98 62.20 3i8h s VAL 72 Cb -0.10 -0.46 -0.03 0.00 0.00 0.00 0.00 36.38 35.79 3i8h s VAL 72 CO 0.05 0.01 -0.17 -1.81 0.00 0.00 0.00 175.10 173.18 3i8h s ASP 73 N 0.30 2.00 -0.10 3.32 1.11 -1.25 -2.14 116.67 119.92 3i8h s ASP 73 Ca -0.01 -0.60 0.03 0.00 0.18 0.00 0.00 52.55 52.14 3i8h s ASP 73 Cb -0.03 -0.10 0.01 0.00 1.07 0.00 0.00 42.92 43.87 3i8h s ASP 73 CO -0.01 0.00 -0.18 0.27 1.18 0.00 0.00 175.17 176.43 3i8h s ILE 74 N -1.12 1.68 0.00 0.77 -0.00 -0.61 -1.81 121.20 120.11 3i8h s ILE 74 Ca 0.02 -0.77 0.00 0.00 -0.00 0.00 0.00 60.65 59.90 3i8h s ILE 74 Cb -0.09 -1.50 0.00 0.00 -0.00 0.00 0.00 42.46 40.87 3i8h s ILE 74 CO 0.03 0.48 0.42 2.30 -0.00 0.00 0.00 174.94 178.16 3i8h n ILE 75 N 3.93 0.00 -2.33 8.37 -5.35 -1.22 -2.67 119.36 120.08 3i8h n ILE 75 Ca -0.20 0.92 -0.42 0.00 -0.27 0.00 0.00 62.75 62.77 3i8h n ILE 75 Cb 0.52 -1.91 -0.03 0.00 -1.74 0.00 0.00 39.64 36.49 3i8h n ILE 75 CO 0.00 0.00 0.00 0.21 -1.76 0.00 0.00 176.55 175.00 3i8h s ASN 76 N -2.55 6.92 -1.06 7.28 2.47 -1.26 -4.40 114.94 122.34 3i8h s ASN 76 Ca 0.00 1.89 -0.15 0.00 0.42 0.00 0.00 52.86 55.03 3i8h s ASN 76 Cb 0.00 -2.55 -0.08 0.00 -1.45 0.00 0.00 41.25 37.17 3i8h s ASN 76 CO 0.00 -0.72 2.16 -0.81 -3.72 0.00 0.00 177.10 174.01 3i8h n PRO 77 N 5.99 2.21 -2.07 0.43 -0.04 -1.26 -4.40 135.00 135.85 3i8h n PRO 77 Ca 0.13 -1.95 -0.42 0.00 -0.04 0.00 0.00 63.50 61.22 3i8h n PRO 77 Cb 0.45 -2.86 -0.03 0.00 -0.04 0.00 0.00 33.50 31.02 3i8h n PRO 77 CO 0.00 0.00 0.00 -0.80 -0.04 0.00 0.00 175.50 174.66 3i8h s ASN 78 N 3.86 6.72 0.60 3.54 0.01 -1.26 -4.86 114.94 123.54 3i8h s ASN 78 Ca 0.52 2.18 0.30 0.00 -0.71 0.00 0.00 52.86 55.15 3i8h s ASN 78 Cb 0.14 -2.54 1.72 0.00 0.41 0.00 0.00 41.25 40.98 3i8h s ASN 78 CO 0.01 -0.88 2.11 0.03 -1.51 0.00 0.00 177.10 176.86 3i8h h ARG 79 N 9.09 0.00 0.00 -0.60 2.47 -1.91 0.18 114.38 123.61 3i8h h ARG 79 Ca -0.38 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.34 3i8h h ARG 79 Cb 1.17 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.49 3i8h h ARG 79 CO 0.95 0.00 0.00 1.17 0.56 0.00 0.00 179.97 182.65 3i8h n LYS 80 N -3.67 0.22 -0.08 0.04 3.00 -1.26 -2.82 118.16 113.58 3i8h n LYS 80 Ca 0.01 0.40 -0.15 0.00 -0.00 0.00 0.00 58.31 58.57 3i8h n LYS 80 Cb 0.31 -1.88 -0.06 0.00 0.00 0.00 0.00 35.03 33.39 3i8h n LYS 80 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.40 177.65 3i8h n THR 81 N -2.29 0.90 -0.28 3.15 -2.24 0.51 -4.33 114.28 109.70 3i8h n THR 81 Ca 0.03 -0.28 -0.04 0.00 -2.27 0.00 0.00 64.05 61.49 3i8h n THR 81 Cb 0.27 -1.44 0.01 0.00 -2.10 0.00 0.00 70.33 67.07 3i8h n THR 81 CO 0.00 0.00 0.00 0.40 -0.57 0.00 0.00 175.07 174.90 3i8h h ILE 82 N -0.34 0.09 -0.37 2.28 1.08 -1.22 0.15 117.51 119.17 3i8h h ILE 82 Ca -0.39 0.00 0.08 0.00 -0.39 0.00 0.00 64.86 64.16 3i8h h ILE 82 Cb 1.44 0.09 -0.07 0.00 -3.07 0.00 0.00 36.82 35.20 3i8h h ILE 82 CO -0.17 0.00 -0.12 -0.08 -0.69 0.00 0.00 178.15 177.09 3i8h h GLU 83 N -0.11 -0.03 0.14 2.37 4.81 -1.78 -3.12 114.58 116.86 3i8h h GLU 83 Ca 0.26 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.50 3i8h h GLU 83 Cb 0.57 0.01 -0.03 0.00 0.63 0.00 0.00 28.75 29.93 3i8h h GLU 83 CO -0.81 -0.02 -0.33 1.96 -0.73 0.00 0.00 179.01 179.07 3i8h h GLN 84 N -0.04 -0.50 -2.73 1.92 4.20 -0.93 -2.99 115.11 114.04 3i8h h GLN 84 Ca 0.18 0.03 -0.55 0.00 0.06 0.00 0.00 58.65 58.38 3i8h h GLN 84 Cb 0.31 0.11 0.00 0.00 0.30 0.00 0.00 27.48 28.20 3i8h h GLN 84 CO -0.40 -0.33 2.74 1.28 -0.67 0.00 0.00 178.83 181.45 3i8h n LEU 85 N -4.36 7.86 0.00 1.46 4.77 -0.81 -2.64 117.00 123.28 3i8h n LEU 85 Ca -0.06 -4.07 0.00 0.00 -0.03 0.00 0.00 56.01 51.85 3i8h n LEU 85 Cb 0.27 -1.52 0.00 0.00 -2.33 0.00 0.00 43.42 39.84 3i8h n LEU 85 CO 0.12 1.98 0.03 0.80 -1.33 0.00 0.00 177.39 178.99 3i8h n MET 86 N 3.26 0.00 0.12 3.23 1.56 -1.13 -4.95 117.12 119.21 3i8h n MET 86 Ca 0.69 -0.07 0.00 0.00 -0.27 0.00 0.00 57.70 58.06 3i8h n MET 86 Cb 0.41 -0.23 0.00 0.00 2.15 0.00 0.00 33.22 35.55 3i8h n MET 86 CO 0.00 0.00 0.00 0.25 -0.73 0.00 0.00 175.97 175.49 3i8h n THR 87 N 0.00 0.00 -2.14 1.12 -2.24 -1.12 -5.05 114.28 104.85 3i8h n THR 87 Ca 0.00 0.00 -0.29 0.00 -2.27 0.00 0.00 64.05 61.49 3i8h n THR 87 Cb 0.32 -0.05 -0.05 0.00 -2.10 0.00 0.00 70.33 68.46 3i8h n THR 87 CO 0.00 0.00 0.00 -0.22 -0.57 0.00 0.00 175.07 174.28 3i8h s LEU 88 N -6.02 3.22 -0.18 3.22 2.96 -1.08 -4.86 118.68 115.94 3i8h s LEU 88 Ca 0.00 -1.02 -0.04 0.00 -0.22 0.00 0.00 54.13 52.84 3i8h s LEU 88 Cb 0.00 -2.57 0.09 0.00 0.50 0.00 0.00 46.19 44.21 3i8h s LEU 88 CO 0.00 -2.58 0.29 -1.81 -1.32 0.00 0.00 176.35 170.93 3i8h s ASP 89 N 7.20 0.53 -0.84 3.68 1.01 -1.26 -4.71 116.67 122.28 3i8h s ASP 89 Ca 0.66 0.36 0.01 0.00 0.71 0.00 0.00 52.55 54.29 3i8h s ASP 89 Cb -0.04 0.77 0.29 0.00 1.01 0.00 0.00 42.92 44.94 3i8h s ASP 89 CO 0.01 -0.27 1.18 0.18 0.21 0.00 0.00 175.17 176.48 3i8h n LEU 90 N 5.35 5.30 -4.39 1.23 4.32 -1.26 -5.02 117.00 122.53 3i8h n LEU 90 Ca -0.06 -5.39 -0.45 0.00 -0.02 0.00 0.00 56.01 50.10 3i8h n LEU 90 Cb 0.50 -0.94 -0.07 0.00 -1.62 0.00 0.00 43.42 41.28 3i8h n LEU 90 CO 0.04 1.96 0.08 -2.16 -1.22 0.00 0.00 177.39 176.09 3i8h s PRO 91 N -2.95 3.00 0.01 3.23 0.04 -1.26 -4.99 135.00 132.08 3i8h s PRO 91 Ca 0.38 -1.33 -0.13 0.00 0.04 0.00 0.00 61.00 59.96 3i8h s PRO 91 Cb 0.13 -4.15 -0.07 0.00 0.04 0.00 0.00 34.50 30.46 3i8h s PRO 91 CO 0.01 -1.08 1.02 0.00 0.04 0.00 0.00 177.00 176.98 3i8h h THR 92 N 5.78 0.00 -0.55 1.26 1.03 -2.00 -3.35 112.91 115.08 3i8h h THR 92 Ca -0.28 -0.07 -0.38 0.00 -0.01 0.00 0.00 66.41 65.67 3i8h h THR 92 Cb 1.11 0.00 -0.26 0.00 -1.07 0.00 0.00 68.15 67.93 3i8h h THR 92 CO 0.91 0.00 -0.36 0.61 -0.01 0.00 0.00 175.52 176.67 3i8h n GLY 93 N -0.72 5.74 3.70 2.99 0.00 -1.26 -5.03 105.19 110.61 3i8h n GLY 93 Ca -0.06 -2.02 -0.28 0.00 0.00 0.00 0.00 46.02 43.66 3i8h n GLY 93 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3i8h s VAL 94 N -4.05 4.00 0.12 1.61 1.01 -1.26 -4.46 120.40 117.37 3i8h s VAL 94 Ca 0.49 -1.18 0.09 0.00 0.00 0.00 0.00 61.98 61.38 3i8h s VAL 94 Cb 0.42 -2.98 -0.04 0.00 0.00 0.00 0.00 36.38 33.78 3i8h s VAL 94 CO 0.00 -0.02 -0.18 -0.70 0.00 0.00 0.00 175.10 174.20 3i8h s GLU 95 N -2.72 1.77 -0.03 2.72 2.56 -0.86 -4.95 118.70 117.18 3i8h s GLU 95 Ca 0.28 -1.19 -0.02 0.00 0.00 0.00 0.00 54.97 54.03 3i8h s GLU 95 Cb -0.10 -2.10 0.01 0.00 2.00 0.00 0.00 34.13 33.93 3i8h s GLU 95 CO 0.19 0.48 0.07 0.96 -0.56 0.00 0.00 175.26 176.40 3i8h s ILE 96 N -1.15 0.00 -0.11 -3.70 -0.00 -1.26 -3.05 121.20 111.93 3i8h s ILE 96 Ca 0.18 -0.01 0.01 0.00 -0.00 0.00 0.00 60.65 60.82 3i8h s ILE 96 Cb -0.11 -0.11 0.02 0.00 -0.00 0.00 0.00 42.46 42.26 3i8h s ILE 96 CO 0.10 -0.01 -0.11 -1.61 -0.00 0.00 0.00 174.94 173.31 3i8h s GLU 97 N 0.01 1.85 -0.48 0.37 0.41 -1.08 -4.97 118.70 114.81 3i8h s GLU 97 Ca -0.00 -0.40 0.02 0.00 -0.41 0.00 0.00 54.97 54.17 3i8h s GLU 97 Cb -0.01 -1.72 0.13 0.00 -1.78 0.00 0.00 34.13 30.75 3i8h s GLU 97 CO 0.00 -0.18 0.24 0.42 -0.49 0.00 0.00 175.26 175.25 3i8h s ILE 98 N 1.36 2.83 0.30 -1.63 1.09 -1.25 -2.72 121.20 121.17 3i8h s ILE 98 Ca -0.00 -2.84 0.07 0.00 -1.10 0.00 0.00 60.65 56.77 3i8h s ILE 98 Cb -0.14 -2.96 -0.03 0.00 -1.06 0.00 0.00 42.46 38.28 3i8h s ILE 98 CO -0.06 -0.75 0.31 -0.54 -0.10 0.00 0.00 174.94 173.81 3i8h s LYS 99 N 0.24 2.98 -0.25 2.79 1.02 -0.94 -4.91 119.74 120.67 3i8h s LYS 99 Ca 0.14 -1.08 -0.03 0.00 0.02 0.00 0.00 55.97 55.03 3i8h s LYS 99 Cb -0.23 -2.64 0.08 0.00 -0.52 0.00 0.00 37.83 34.52 3i8h s LYS 99 CO -0.03 0.23 0.08 0.95 -0.92 0.00 0.00 175.35 175.66 3i8h s THR 100 N -2.18 0.42 0.00 2.17 -4.23 -1.25 -1.16 115.64 109.40 3i8h s THR 100 Ca 0.38 -0.80 0.00 0.00 -1.18 0.00 0.00 61.69 60.10 3i8h s THR 100 Cb -0.08 -1.15 0.00 0.00 1.34 0.00 0.00 72.50 72.62 3i8h s THR 100 CO 0.27 -0.47 0.00 0.55 -0.54 0.00 0.00 174.62 174.43