#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mr8 s ILE 4 N 0.00 5.13 -0.04 -0.18 -1.09 -0.36 -4.72 121.20 119.94 3mr8 s ILE 4 Ca 0.00 0.08 0.02 0.00 -2.23 0.00 0.00 60.65 58.52 3mr8 s ILE 4 Cb 0.00 -3.63 0.01 0.00 -1.58 0.00 0.00 42.46 37.26 3mr8 s ILE 4 CO 0.00 0.01 -0.07 -0.60 -1.23 0.00 0.00 174.94 173.04 3mr8 s ARG 5 N -2.72 0.98 -0.07 2.79 3.52 -0.11 -2.16 118.95 121.17 3mr8 s ARG 5 Ca 0.42 -0.23 0.05 0.00 -0.13 0.00 0.00 55.73 55.84 3mr8 s ARG 5 Cb -0.12 -0.91 -0.01 0.00 -1.56 0.00 0.00 34.95 32.35 3mr8 s ARG 5 CO 0.24 0.02 -0.23 0.96 -0.81 0.00 0.00 175.30 175.49 3mr8 s ILE 6 N 0.54 2.24 -0.14 4.11 -4.36 -0.51 -1.40 121.20 121.68 3mr8 s ILE 6 Ca -0.08 -0.99 -0.05 0.00 -0.26 0.00 0.00 60.65 59.26 3mr8 s ILE 6 Cb -0.12 -1.84 -0.04 0.00 1.25 0.00 0.00 42.46 41.72 3mr8 s ILE 6 CO 0.01 0.57 0.06 -0.54 0.24 0.00 0.00 174.94 175.27 3mr8 s LYS 7 N -0.05 3.53 -0.57 0.37 -0.14 0.12 -2.50 119.74 120.50 3mr8 s LYS 7 Ca -0.06 -0.32 0.06 0.00 -1.36 0.00 0.00 55.97 54.29 3mr8 s LYS 7 Cb -0.15 -3.06 0.24 0.00 -1.68 0.00 0.00 37.83 33.18 3mr8 s LYS 7 CO 0.05 0.52 0.65 1.28 -0.76 0.00 0.00 175.35 177.09 3mr8 n LEU 8 N 2.74 2.56 -4.78 3.17 4.32 -0.59 -0.88 117.00 123.53 3mr8 n LEU 8 Ca -0.18 -5.18 -0.34 0.00 -0.02 0.00 0.00 56.01 50.29 3mr8 n LEU 8 Cb 0.53 -0.26 0.01 0.00 -1.62 0.00 0.00 43.42 42.08 3mr8 n LEU 8 CO 0.32 2.03 0.75 -0.13 -1.22 0.00 0.00 177.39 179.14 3mr8 s ARG 9 N -1.96 3.27 0.00 3.23 0.52 -1.20 -3.30 118.95 119.50 3mr8 s ARG 9 Ca 0.37 1.44 0.00 0.00 -0.52 0.00 0.00 55.73 57.02 3mr8 s ARG 9 Cb 0.14 -2.01 0.00 0.00 0.52 0.00 0.00 34.95 33.60 3mr8 s ARG 9 CO -0.06 -0.89 0.00 0.41 0.02 0.00 0.00 175.30 174.79 3mr8 n GLY 10 N -0.30 1.13 0.00 -3.53 0.00 -1.20 -2.66 105.19 98.62 3mr8 n GLY 10 Ca 0.10 -0.93 0.00 0.00 0.00 0.00 0.00 46.02 45.19 3mr8 n GLY 10 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3mr8 n PHE 11 N -0.44 0.00 -1.68 1.61 0.99 -1.26 -0.09 117.46 116.60 3mr8 n PHE 11 Ca 0.00 0.00 -0.46 0.00 -0.00 0.00 0.00 57.45 56.99 3mr8 n PHE 11 Cb 0.00 0.00 -0.04 0.00 -1.00 0.00 0.00 39.48 38.44 3mr8 n PHE 11 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 176.76 173.29 3mr8 n ASP 12 N -0.25 3.58 0.25 4.37 4.64 -1.26 -4.23 116.55 123.65 3mr8 n ASP 12 Ca 0.00 0.98 0.15 0.00 -1.38 0.00 0.00 54.79 54.53 3mr8 n ASP 12 Cb 0.00 -1.42 0.51 0.00 -1.04 0.00 0.00 41.12 39.17 3mr8 n ASP 12 CO 0.00 0.00 0.00 1.12 -0.82 0.00 0.00 177.20 177.50 3mr8 h HIS 13 N 8.89 0.00 -0.33 -0.67 2.07 -1.95 -0.77 115.15 122.39 3mr8 h HIS 13 Ca -0.48 0.00 -0.10 0.00 -2.85 0.00 0.00 60.37 56.94 3mr8 h HIS 13 Cb 1.26 0.00 -0.01 0.00 2.57 0.00 0.00 27.41 31.23 3mr8 h HIS 13 CO 0.85 0.05 -0.17 0.87 -3.07 0.00 0.00 177.93 176.45 3mr8 h LYS 14 N 0.00 0.71 0.00 5.12 1.57 -1.99 0.19 116.57 122.17 3mr8 h LYS 14 Ca -0.00 -0.31 -0.15 0.00 -1.87 0.00 0.00 60.65 58.31 3mr8 h LYS 14 Cb 0.69 -0.02 -0.02 0.00 0.08 0.00 0.00 32.23 32.96 3mr8 h LYS 14 CO 0.01 0.92 -0.74 1.79 -0.57 0.00 0.00 179.45 180.86 3mr8 h THR 15 N 0.48 1.46 -0.14 -0.16 1.35 -1.90 -2.98 112.91 111.03 3mr8 h THR 15 Ca 0.07 -2.58 -0.17 0.00 -0.55 0.00 0.00 66.41 63.19 3mr8 h THR 15 Cb 0.71 2.41 -0.00 0.00 -1.73 0.00 0.00 68.15 69.54 3mr8 h THR 15 CO 0.05 0.72 -0.63 0.25 -0.25 0.00 0.00 175.52 175.67 3mr8 h LEU 16 N 0.00 0.58 -0.69 3.87 7.12 -1.00 -2.69 115.31 122.49 3mr8 h LEU 16 Ca -0.01 -0.34 -0.12 0.00 0.13 0.00 0.00 57.88 57.55 3mr8 h LEU 16 Cb 1.35 -0.17 -0.01 0.00 -0.53 0.00 0.00 40.66 41.30 3mr8 h LEU 16 CO 0.10 1.06 -0.27 -0.78 -0.13 0.00 0.00 178.44 178.41 3mr8 h ASP 17 N 0.37 0.73 -0.23 1.25 3.58 -0.60 -0.85 116.42 120.67 3mr8 h ASP 17 Ca -0.01 -0.28 -0.10 0.00 0.42 0.00 0.00 57.03 57.06 3mr8 h ASP 17 Cb 1.18 -0.20 -0.00 0.00 1.72 0.00 0.00 39.33 42.03 3mr8 h ASP 17 CO 0.11 0.97 -0.24 0.00 -2.88 0.00 0.00 179.24 177.20 3mr8 h ALA 18 N 1.08 0.34 -0.07 -0.78 0.00 -1.50 -1.62 119.26 116.72 3mr8 h ALA 18 Ca 0.08 -0.38 -0.16 0.00 0.00 0.00 0.00 54.91 54.45 3mr8 h ALA 18 Cb 0.78 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.49 3mr8 h ALA 18 CO 0.06 0.31 -0.67 0.66 0.00 0.00 0.00 179.25 179.61 3mr8 h SER 19 N 0.26 0.34 -0.10 0.00 4.64 -1.47 -1.94 113.55 115.29 3mr8 h SER 19 Ca 0.03 -0.21 -0.07 0.00 -0.47 0.00 0.00 61.79 61.08 3mr8 h SER 19 Cb 0.80 -0.10 0.00 0.00 -0.31 0.00 0.00 62.40 62.79 3mr8 h SER 19 CO 0.06 0.91 -0.20 0.00 -0.87 0.00 0.00 176.83 176.73 3mr8 h ALA 20 N 1.08 0.16 -0.34 5.18 0.00 -1.17 -2.82 119.26 121.35 3mr8 h ALA 20 Ca -0.02 -0.37 -0.05 0.00 0.00 0.00 0.00 54.91 54.47 3mr8 h ALA 20 Cb 1.22 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.97 3mr8 h ALA 20 CO 0.11 0.10 -0.02 0.37 0.00 0.00 0.00 179.25 179.81 3mr8 h GLN 21 N -0.14 0.53 -0.22 0.00 4.15 -1.34 -2.56 115.11 115.52 3mr8 h GLN 21 Ca 0.00 -0.12 0.00 0.00 0.77 0.00 0.00 58.65 59.30 3mr8 h GLN 21 Cb 0.79 -0.07 -0.01 0.00 0.21 0.00 0.00 27.48 28.39 3mr8 h GLN 21 CO 0.04 0.57 0.14 -0.22 -1.93 0.00 0.00 178.83 177.44 3mr8 h LYS 22 N 0.51 0.29 -0.57 1.69 3.11 -1.32 -2.16 116.57 118.11 3mr8 h LYS 22 Ca 0.11 -0.02 -0.04 0.00 -2.81 0.00 0.00 60.65 57.89 3mr8 h LYS 22 Cb 0.36 -0.06 -0.03 0.00 -1.00 0.00 0.00 32.23 31.50 3mr8 h LYS 22 CO 0.01 0.21 0.20 0.82 -2.81 0.00 0.00 179.45 177.88 3mr8 h ILE 23 N 0.29 1.21 -0.57 2.00 2.04 -1.27 -2.05 117.51 119.16 3mr8 h ILE 23 Ca 0.08 -0.71 -0.04 0.00 1.00 0.00 0.00 64.86 65.20 3mr8 h ILE 23 Cb -0.02 0.56 -0.02 0.00 -0.74 0.00 0.00 36.82 36.60 3mr8 h ILE 23 CO -0.02 0.27 0.22 0.58 0.00 0.00 0.00 178.15 179.20 3mr8 h VAL 24 N 0.83 1.23 -0.33 1.67 2.07 -1.05 -0.99 116.25 119.67 3mr8 h VAL 24 Ca 0.19 -0.72 -0.07 0.00 0.82 0.00 0.00 66.70 66.92 3mr8 h VAL 24 Cb 0.21 0.64 -0.01 0.00 -1.52 0.00 0.00 31.29 30.60 3mr8 h VAL 24 CO -0.01 0.28 -0.08 -0.33 0.02 0.00 0.00 177.57 177.44 3mr8 h GLU 25 N 0.78 0.65 -0.61 1.57 5.08 -1.22 -2.68 114.58 118.14 3mr8 h GLU 25 Ca 0.19 -0.25 -0.04 0.00 -1.00 0.00 0.00 59.36 58.26 3mr8 h GLU 25 Cb 0.22 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.41 3mr8 h GLU 25 CO -0.01 0.82 0.21 0.00 -1.00 0.00 0.00 179.01 179.02 3mr8 h ALA 26 N 0.81 0.80 -0.03 3.43 0.00 -1.15 -1.20 119.26 121.93 3mr8 h ALA 26 Ca 0.08 -0.19 -0.09 0.00 0.00 0.00 0.00 54.91 54.71 3mr8 h ALA 26 Cb 0.58 -0.24 0.01 0.00 0.00 0.00 0.00 17.79 18.14 3mr8 h ALA 26 CO 0.03 0.45 -0.35 0.00 0.00 0.00 0.00 179.25 179.39 3mr8 h ALA 27 N 1.07 0.08 -0.20 0.00 0.00 -1.23 -3.23 119.26 115.75 3mr8 h ALA 27 Ca 0.20 -0.47 -0.13 0.00 0.00 0.00 0.00 54.91 54.50 3mr8 h ALA 27 Cb 0.26 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.06 3mr8 h ALA 27 CO -0.01 0.18 -0.38 0.00 0.00 0.00 0.00 179.25 179.03 3mr8 h ARG 28 N -0.28 0.62 0.00 0.00 3.08 -1.52 -1.78 114.38 114.50 3mr8 h ARG 28 Ca -0.04 -0.39 0.00 0.00 0.07 0.00 0.00 59.98 59.62 3mr8 h ARG 28 Cb 1.05 0.05 0.00 0.00 0.08 0.00 0.00 29.97 31.14 3mr8 h ARG 28 CO 0.07 1.01 0.00 -2.13 -1.07 0.00 0.00 179.97 177.85 3mr8 n ARG 29 N -4.25 0.64 -0.91 0.04 0.63 -0.45 -3.15 116.66 109.21 3mr8 n ARG 29 Ca -0.06 0.00 -0.00 0.00 -0.92 0.00 0.00 57.85 56.87 3mr8 n ARG 29 Cb 0.53 -1.43 -0.01 0.00 0.45 0.00 0.00 32.46 32.00 3mr8 n ARG 29 CO 0.00 0.00 0.00 -1.13 -2.51 0.00 0.00 177.63 173.99 3mr8 n SER 30 N -0.93 0.07 -0.51 6.15 3.41 -1.18 -5.05 113.62 115.60 3mr8 n SER 30 Ca 0.13 -1.79 0.00 0.00 -0.26 0.00 0.00 58.87 56.95 3mr8 n SER 30 Cb 0.06 -0.08 0.00 0.00 -0.26 0.00 0.00 64.21 63.93 3mr8 n SER 30 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3mr8 n GLY 31 N 0.15 1.05 0.00 5.00 0.00 -0.68 -3.79 105.19 106.92 3mr8 n GLY 31 Ca -0.04 -0.75 0.00 0.00 0.00 0.00 0.00 46.02 45.23 3mr8 n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3mr8 n ALA 32 N -3.00 0.00 -1.79 4.61 0.00 -1.26 -4.72 120.51 114.34 3mr8 n ALA 32 Ca 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 53.44 53.11 3mr8 n ALA 32 Cb 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.41 3mr8 n ALA 32 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 3mr8 s GLN 33 N 0.00 3.87 -0.20 0.00 -0.21 -1.26 -4.52 119.66 117.35 3mr8 s GLN 33 Ca 0.00 1.14 -0.06 0.00 0.02 0.00 0.00 55.36 56.47 3mr8 s GLN 33 Cb 0.00 -2.12 0.10 0.00 1.00 0.00 0.00 33.01 31.99 3mr8 s GLN 33 CO 0.00 -0.35 0.38 0.08 -2.12 0.00 0.00 175.29 173.29 3mr8 s VAL 34 N -2.32 -0.60 0.20 1.09 1.01 -1.26 -2.91 120.40 115.61 3mr8 s VAL 34 Ca 0.63 0.13 -0.31 0.00 0.00 0.00 0.00 61.98 62.42 3mr8 s VAL 34 Cb -0.12 -0.67 -0.10 0.00 0.00 0.00 0.00 36.38 35.48 3mr8 s VAL 34 CO 0.25 0.03 1.57 -0.94 0.00 0.00 0.00 175.10 176.01 3mr8 s SER 35 N 2.57 6.54 1.46 3.32 1.04 -0.37 -4.93 113.70 123.33 3mr8 s SER 35 Ca 0.02 2.70 -0.24 0.00 0.48 0.00 0.00 55.95 58.91 3mr8 s SER 35 Cb -0.13 -2.60 0.38 0.00 0.10 0.00 0.00 66.02 63.76 3mr8 s SER 35 CO -0.13 -0.84 0.86 0.61 0.98 0.00 0.00 173.24 174.73 3mr8 n GLY 36 N 3.35 -3.83 3.67 7.32 0.00 -1.26 -3.30 105.19 111.13 3mr8 n GLY 36 Ca 0.12 -1.66 -0.44 0.00 0.00 0.00 0.00 46.02 44.04 3mr8 n GLY 36 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 3mr8 n PRO 37 N -5.66 2.61 -3.61 1.61 -0.02 -1.26 -4.55 135.00 124.13 3mr8 n PRO 37 Ca 0.13 0.96 -0.40 0.00 -2.02 0.00 0.00 63.50 62.17 3mr8 n PRO 37 Cb 0.59 -2.87 -0.09 0.00 -0.02 0.00 0.00 33.50 31.11 3mr8 n PRO 37 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 3mr8 s ILE 38 N 4.25 3.99 0.22 4.25 1.01 0.33 -4.87 121.20 130.38 3mr8 s ILE 38 Ca 0.90 -1.85 -0.30 0.00 0.00 0.00 0.00 60.65 59.40 3mr8 s ILE 38 Cb -0.53 -3.65 -0.09 0.00 0.01 0.00 0.00 42.46 38.19 3mr8 s ILE 38 CO 0.46 -0.76 1.28 -2.16 0.00 0.00 0.00 174.94 173.76 3mr8 s PRO 39 N 1.31 4.42 0.34 2.79 0.04 -1.26 -0.34 135.00 142.30 3mr8 s PRO 39 Ca 0.06 2.04 0.08 0.00 0.04 0.00 0.00 61.00 63.22 3mr8 s PRO 39 Cb -0.25 -3.18 -0.03 0.00 0.04 0.00 0.00 34.50 31.07 3mr8 s PRO 39 CO -0.02 -0.19 0.25 -0.51 0.04 0.00 0.00 177.00 176.57 3mr8 s LEU 40 N -0.46 3.46 -0.19 -3.56 1.43 -0.85 -4.95 118.68 113.56 3mr8 s LEU 40 Ca 0.54 -0.62 -0.31 0.00 -1.03 0.00 0.00 54.13 52.71 3mr8 s LEU 40 Cb -0.36 -2.03 -0.08 0.00 0.03 0.00 0.00 46.19 43.75 3mr8 s LEU 40 CO 0.40 -0.36 2.12 -0.81 0.23 0.00 0.00 176.35 177.93 3mr8 n PRO 41 N -1.31 1.95 -1.95 1.29 -0.04 -1.26 -4.56 135.00 129.12 3mr8 n PRO 41 Ca -0.02 0.60 -0.43 0.00 -0.04 0.00 0.00 63.50 63.62 3mr8 n PRO 41 Cb 0.60 -2.94 -0.03 0.00 -0.04 0.00 0.00 33.50 31.09 3mr8 n PRO 41 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 3mr8 s THR 42 N 6.83 3.46 -0.23 0.52 2.01 -1.26 -4.88 115.64 122.09 3mr8 s THR 42 Ca 1.00 0.50 -0.29 0.00 0.31 0.00 0.00 61.69 63.21 3mr8 s THR 42 Cb -0.52 -3.50 -0.02 0.00 0.01 0.00 0.00 72.50 68.47 3mr8 s THR 42 CO 0.42 -0.24 1.47 -0.13 -0.69 0.00 0.00 174.62 175.44 3mr8 s ARG 43 N 5.16 3.93 -0.09 4.92 1.81 -1.15 -4.89 118.95 128.64 3mr8 s ARG 43 Ca 0.80 1.57 0.02 0.00 -1.72 0.00 0.00 55.73 56.40 3mr8 s ARG 43 Cb -0.28 -3.94 -0.02 0.00 -0.45 0.00 0.00 34.95 30.26 3mr8 s ARG 43 CO 0.33 -1.12 -0.14 0.08 -0.68 0.00 0.00 175.30 173.77 3mr8 s VAL 44 N 4.60 3.04 -0.81 3.52 1.01 -1.26 -2.70 120.40 127.79 3mr8 s VAL 44 Ca 0.64 -0.70 -0.15 0.00 0.00 0.00 0.00 61.98 61.77 3mr8 s VAL 44 Cb -0.22 -2.23 0.19 0.00 0.00 0.00 0.00 36.38 34.11 3mr8 s VAL 44 CO 0.25 0.55 0.81 -0.13 0.00 0.00 0.00 175.10 176.59 3mr8 s ARG 45 N -0.13 3.51 -0.48 2.72 1.81 -0.82 -4.88 118.95 120.68 3mr8 s ARG 45 Ca -0.01 -2.18 -0.28 0.00 -1.72 0.00 0.00 55.73 51.54 3mr8 s ARG 45 Cb -0.14 -4.50 0.03 0.00 -0.45 0.00 0.00 34.95 29.89 3mr8 s ARG 45 CO 0.03 -1.41 1.09 1.03 -0.68 0.00 0.00 175.30 175.36 3mr8 s ARG 46 N 0.97 3.67 -0.31 3.54 0.52 -1.26 -0.73 118.95 125.35 3mr8 s ARG 46 Ca 0.19 0.45 -0.08 0.00 -0.52 0.00 0.00 55.73 55.78 3mr8 s ARG 46 Cb -0.12 -3.92 0.01 0.00 0.52 0.00 0.00 34.95 31.45 3mr8 s ARG 46 CO -0.07 -1.36 0.11 -0.06 0.02 0.00 0.00 175.30 173.94 3mr8 s PHE 47 N 4.30 3.17 0.07 -0.53 2.99 -0.57 -4.98 117.98 122.43 3mr8 s PHE 47 Ca 0.45 -0.96 -0.00 0.00 0.00 0.00 0.00 56.93 56.42 3mr8 s PHE 47 Cb -0.08 -2.29 -0.04 0.00 0.00 0.00 0.00 43.02 40.61 3mr8 s PHE 47 CO 0.30 -0.58 0.23 0.95 -0.00 0.00 0.00 175.22 176.12 3mr8 s THR 48 N 1.51 5.37 0.03 0.64 -4.23 -1.26 -0.19 115.64 117.51 3mr8 s THR 48 Ca 0.02 -0.39 -0.28 0.00 -1.18 0.00 0.00 61.69 59.86 3mr8 s THR 48 Cb -0.18 -3.64 0.10 0.00 1.34 0.00 0.00 72.50 70.12 3mr8 s THR 48 CO 0.03 0.11 1.05 0.54 -0.54 0.00 0.00 174.62 175.81 3mr8 s VAL 49 N -1.54 0.00 0.45 2.29 0.11 -0.72 -4.97 120.40 116.01 3mr8 s VAL 49 Ca 0.35 -0.31 -0.15 0.00 -2.93 0.00 0.00 61.98 58.95 3mr8 s VAL 49 Cb -0.13 -1.61 -0.08 0.00 -1.53 0.00 0.00 36.38 33.03 3mr8 s VAL 49 CO 0.28 0.00 0.88 -0.63 -3.33 0.00 0.00 175.10 172.30 3mr8 s ILE 50 N -2.94 4.63 -0.02 7.04 -1.09 -1.26 -0.48 121.20 127.08 3mr8 s ILE 50 Ca 0.10 1.00 -0.00 0.00 -2.23 0.00 0.00 60.65 59.52 3mr8 s ILE 50 Cb 0.00 -3.71 -0.00 0.00 -1.58 0.00 0.00 42.46 37.18 3mr8 s ILE 50 CO -0.03 -0.56 -0.00 0.03 -1.23 0.00 0.00 174.94 173.15 3mr8 h ARG 51 N 1.23 0.00 -7.13 2.79 3.08 -1.84 -3.42 114.38 109.09 3mr8 h ARG 51 Ca -0.47 0.00 -0.55 0.00 0.07 0.00 0.00 59.98 59.03 3mr8 h ARG 51 Cb 1.18 0.00 0.16 0.00 0.08 0.00 0.00 29.97 31.39 3mr8 h ARG 51 CO 0.63 0.00 0.47 0.20 -1.07 0.00 0.00 179.97 180.20 3mr8 s GLY 52 N -2.27 2.68 0.11 0.04 0.00 -1.26 -4.95 107.32 101.66 3mr8 s GLY 52 Ca -0.00 1.11 -0.15 0.00 0.00 0.00 0.00 44.72 45.68 3mr8 s GLY 52 CO 0.00 1.53 1.45 -2.55 0.00 0.00 0.00 173.10 173.53 3mr8 h PRO 53 N 0.21 0.72 0.00 2.90 0.11 -2.00 -3.45 132.00 130.49 3mr8 h PRO 53 Ca -0.50 -0.35 0.00 0.00 0.11 0.00 0.00 66.00 65.26 3mr8 h PRO 53 Cb 1.32 -0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.43 3mr8 h PRO 53 CO 0.52 0.97 0.00 0.34 -0.21 0.00 0.00 178.00 179.61 3mr8 n PHE 54 N -4.28 0.00 -3.58 0.65 7.35 -1.26 -5.00 117.46 111.34 3mr8 n PHE 54 Ca -0.03 0.00 -0.39 0.00 -0.76 0.00 0.00 57.45 56.27 3mr8 n PHE 54 Cb 0.44 0.00 -0.11 0.00 0.35 0.00 0.00 39.48 40.17 3mr8 n PHE 54 CO 0.00 0.00 0.00 -1.59 -0.76 0.00 0.00 176.76 174.41 3mr8 s LYS 55 N 0.93 3.61 -0.47 -4.13 0.00 -1.26 -4.95 119.74 113.46 3mr8 s LYS 55 Ca 0.00 -0.55 0.05 0.00 0.00 0.00 0.00 55.97 55.47 3mr8 s LYS 55 Cb 0.00 -3.70 0.25 0.00 0.00 0.00 0.00 37.83 34.38 3mr8 s LYS 55 CO 0.00 -0.35 0.94 0.72 0.00 0.00 0.00 175.35 176.66 3mr8 n HIS 56 N 5.06 -3.04 -0.26 1.78 8.25 -1.26 -5.03 115.22 120.73 3mr8 n HIS 56 Ca -0.13 -1.67 -0.02 0.00 -0.26 0.00 0.00 57.72 55.64 3mr8 n HIS 56 Cb 0.50 1.53 -0.03 0.00 1.12 0.00 0.00 29.99 33.11 3mr8 n HIS 56 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3mr8 n LYS 57 N 1.55 0.52 -3.81 -0.41 4.76 -1.26 -4.65 118.16 114.85 3mr8 n LYS 57 Ca 0.08 -0.15 -0.03 0.00 -2.87 0.00 0.00 58.31 55.34 3mr8 n LYS 57 Cb 0.64 -1.46 0.00 0.00 -1.84 0.00 0.00 35.03 32.37 3mr8 n LYS 57 CO 0.00 0.00 0.00 0.16 -1.37 0.00 0.00 177.40 176.19 3mr8 s ASP 58 N 2.25 -0.08 -0.93 4.39 -4.77 -1.26 -4.94 116.67 111.33 3mr8 s ASP 58 Ca 0.10 -0.54 0.00 0.00 -3.30 0.00 0.00 52.55 48.81 3mr8 s ASP 58 Cb 0.05 0.49 0.00 0.00 -1.09 0.00 0.00 42.92 42.37 3mr8 s ASP 58 CO 0.00 -0.94 0.00 -1.54 0.70 0.00 0.00 175.17 173.39 3mr8 n SER 59 N -0.84 -3.93 -4.70 2.11 3.41 -1.26 -4.69 113.62 103.71 3mr8 n SER 59 Ca -0.05 0.22 -0.33 0.00 -0.26 0.00 0.00 58.87 58.44 3mr8 n SER 59 Cb 0.60 -3.14 0.12 0.00 -0.26 0.00 0.00 64.21 61.53 3mr8 n SER 59 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3mr8 s ARG 60 N -2.50 1.75 0.08 4.33 1.70 -1.26 -4.57 118.95 118.47 3mr8 s ARG 60 Ca 0.00 1.74 0.08 0.00 -0.47 0.00 0.00 55.73 57.08 3mr8 s ARG 60 Cb 0.00 -1.79 -0.04 0.00 -0.57 0.00 0.00 34.95 32.55 3mr8 s ARG 60 CO 0.00 -2.13 -0.20 -2.00 -1.08 0.00 0.00 175.30 169.90 3mr8 s GLU 61 N -4.12 1.89 -0.01 3.89 2.56 0.37 -4.86 118.70 118.42 3mr8 s GLU 61 Ca 0.73 -1.09 -0.03 0.00 0.00 0.00 0.00 54.97 54.57 3mr8 s GLU 61 Cb -0.28 -2.12 -0.00 0.00 2.00 0.00 0.00 34.13 33.73 3mr8 s GLU 61 CO 0.50 0.51 0.07 -3.38 -0.56 0.00 0.00 175.26 172.39 3mr8 s HIS 62 N -1.00 0.06 0.18 5.30 -3.43 -1.26 -1.76 115.29 113.37 3mr8 s HIS 62 Ca 0.15 -0.12 0.01 0.00 -0.80 0.00 0.00 55.06 54.31 3mr8 s HIS 62 Cb -0.10 -0.06 0.01 0.00 -1.43 0.00 0.00 32.58 31.00 3mr8 s HIS 62 CO 0.07 -0.16 0.09 1.19 -2.00 0.00 0.00 174.74 173.92 3mr8 n PHE 63 N 2.10 -0.69 -3.66 0.38 3.72 0.73 -4.96 117.46 115.09 3mr8 n PHE 63 Ca -0.19 -0.79 -0.12 0.00 -0.05 0.00 0.00 57.45 56.30 3mr8 n PHE 63 Cb 0.57 -0.14 -0.08 0.00 -0.94 0.00 0.00 39.48 38.89 3mr8 n PHE 63 CO 0.00 0.00 0.00 -1.83 -0.05 0.00 0.00 176.76 174.88 3mr8 s GLU 64 N -2.70 0.69 -0.54 -1.08 -1.05 -1.26 -1.51 118.70 111.25 3mr8 s GLU 64 Ca 0.07 0.95 -0.16 0.00 -0.15 0.00 0.00 54.97 55.68 3mr8 s GLU 64 Cb -0.01 0.27 0.12 0.00 -0.44 0.00 0.00 34.13 34.07 3mr8 s GLU 64 CO 0.04 -0.11 0.52 -1.17 0.95 0.00 0.00 175.26 175.50 3mr8 s LEU 65 N 0.76 5.95 -0.48 1.83 2.96 0.09 -4.90 118.68 124.89 3mr8 s LEU 65 Ca -0.03 -1.64 -0.28 0.00 -0.22 0.00 0.00 54.13 51.95 3mr8 s LEU 65 Cb -0.05 -2.23 0.00 0.00 0.50 0.00 0.00 46.19 44.42 3mr8 s LEU 65 CO -0.06 -0.87 1.52 -0.13 -1.32 0.00 0.00 176.35 175.49 3mr8 s ARG 66 N 1.81 3.33 -0.53 1.98 1.81 -1.26 -1.94 118.95 124.14 3mr8 s ARG 66 Ca 0.05 0.78 -0.04 0.00 -1.72 0.00 0.00 55.73 54.80 3mr8 s ARG 66 Cb -0.28 -4.13 0.14 0.00 -0.45 0.00 0.00 34.95 30.23 3mr8 s ARG 66 CO 0.04 -1.88 0.35 0.99 -0.68 0.00 0.00 175.30 174.12 3mr8 s THR 67 N 6.28 3.67 0.88 0.02 2.01 -1.10 -4.38 115.64 123.02 3mr8 s THR 67 Ca 0.61 -2.48 -0.12 0.00 0.31 0.00 0.00 61.69 60.01 3mr8 s THR 67 Cb -0.14 -3.43 0.12 0.00 0.01 0.00 0.00 72.50 69.06 3mr8 s THR 67 CO 0.28 -0.80 1.13 -1.00 -0.69 0.00 0.00 174.62 173.54 3mr8 s HIS 68 N 0.55 2.60 -0.11 4.92 3.76 0.88 -2.92 115.29 124.96 3mr8 s HIS 68 Ca 0.12 0.92 -0.08 0.00 -0.15 0.00 0.00 55.06 55.87 3mr8 s HIS 68 Cb -0.21 -3.33 0.04 0.00 1.11 0.00 0.00 32.58 30.18 3mr8 s HIS 68 CO -0.04 -2.21 0.29 -0.80 -0.85 0.00 0.00 174.74 171.13 3mr8 s ASN 69 N -4.01 -0.31 -0.07 1.40 0.01 -1.26 -3.21 114.94 107.48 3mr8 s ASN 69 Ca 0.63 0.60 -0.03 0.00 -0.71 0.00 0.00 52.86 53.35 3mr8 s ASN 69 Cb -0.15 0.54 0.04 0.00 0.41 0.00 0.00 41.25 42.09 3mr8 s ASN 69 CO 0.53 -0.14 0.16 -0.13 -1.51 0.00 0.00 177.10 176.01 3mr8 s ARG 70 N 0.76 0.10 -0.06 -0.60 0.52 -1.21 -2.01 118.95 116.46 3mr8 s ARG 70 Ca -0.05 0.40 0.02 0.00 -0.52 0.00 0.00 55.73 55.58 3mr8 s ARG 70 Cb -0.06 -0.18 -0.03 0.00 0.52 0.00 0.00 34.95 35.20 3mr8 s ARG 70 CO -0.05 -0.17 -0.08 -1.17 0.02 0.00 0.00 175.30 173.85 3mr8 s LEU 71 N 1.24 3.09 -0.06 2.53 2.96 0.54 -1.54 118.68 127.44 3mr8 s LEU 71 Ca -0.09 -0.07 -0.02 0.00 -0.22 0.00 0.00 54.13 53.73 3mr8 s LEU 71 Cb -0.11 -1.68 0.04 0.00 0.50 0.00 0.00 46.19 44.93 3mr8 s LEU 71 CO -0.06 0.35 0.13 -0.69 -1.32 0.00 0.00 176.35 174.76 3mr8 s VAL 72 N -0.82 -0.06 -0.17 1.68 1.01 -1.04 0.12 120.40 121.12 3mr8 s VAL 72 Ca 0.13 0.19 -0.01 0.00 0.00 0.00 0.00 61.98 62.29 3mr8 s VAL 72 Cb -0.11 -0.22 0.00 0.00 0.00 0.00 0.00 36.38 36.05 3mr8 s VAL 72 CO 0.02 0.08 -0.13 -1.81 0.00 0.00 0.00 175.10 173.25 3mr8 s ASP 73 N 1.21 3.73 -0.16 3.32 1.11 -1.21 -1.43 116.67 123.24 3mr8 s ASP 73 Ca -0.09 -0.48 -0.05 0.00 0.18 0.00 0.00 52.55 52.11 3mr8 s ASP 73 Cb -0.12 -1.59 -0.03 0.00 1.07 0.00 0.00 42.92 42.25 3mr8 s ASP 73 CO -0.06 0.05 0.02 0.27 1.18 0.00 0.00 175.17 176.63 3mr8 s ILE 74 N 1.03 4.40 0.00 0.77 -0.00 -0.92 -1.24 121.20 125.24 3mr8 s ILE 74 Ca -0.01 -0.18 0.00 0.00 -0.00 0.00 0.00 60.65 60.46 3mr8 s ILE 74 Cb -0.15 -2.95 0.00 0.00 -0.00 0.00 0.00 42.46 39.36 3mr8 s ILE 74 CO -0.03 0.49 0.00 2.30 -0.00 0.00 0.00 174.94 177.70 3mr8 n ILE 75 N 3.36 0.00 -1.67 8.37 -5.35 -1.15 -1.22 119.36 121.70 3mr8 n ILE 75 Ca -0.17 0.00 -0.45 0.00 -0.27 0.00 0.00 62.75 61.86 3mr8 n ILE 75 Cb 0.52 -0.01 -0.04 0.00 -1.74 0.00 0.00 39.64 38.37 3mr8 n ILE 75 CO 0.00 0.00 0.00 0.59 -1.76 0.00 0.00 176.55 175.38 3mr8 n ASN 76 N 0.00 3.85 -4.56 7.28 4.13 -1.26 -3.15 115.26 121.54 3mr8 n ASN 76 Ca 0.00 0.93 -0.21 0.00 1.68 0.00 0.00 54.58 56.99 3mr8 n ASN 76 Cb 0.00 -1.46 -0.07 0.00 -1.54 0.00 0.00 39.78 36.72 3mr8 n ASN 76 CO 0.00 0.00 0.00 -2.16 0.28 0.00 0.00 177.26 175.38 3mr8 s PRO 77 N 4.29 2.04 0.16 3.52 0.04 -1.26 -4.60 135.00 139.20 3mr8 s PRO 77 Ca 0.91 -0.14 -0.28 0.00 0.04 0.00 0.00 61.00 61.52 3mr8 s PRO 77 Cb -0.55 -4.98 -0.07 0.00 0.04 0.00 0.00 34.50 28.94 3mr8 s PRO 77 CO 0.46 -4.09 0.89 -0.80 0.04 0.00 0.00 177.00 173.51 3mr8 s ASN 78 N 8.91 7.50 0.37 6.66 0.01 -1.26 -4.96 114.94 132.18 3mr8 s ASN 78 Ca 0.79 1.78 0.18 0.00 -0.71 0.00 0.00 52.86 54.90 3mr8 s ASN 78 Cb -0.08 -2.57 0.71 0.00 0.41 0.00 0.00 41.25 39.72 3mr8 s ASN 78 CO 0.06 0.08 1.76 0.03 -1.51 0.00 0.00 177.10 177.52 3mr8 h ARG 79 N 4.80 0.00 -0.39 -0.60 2.47 -1.92 -2.74 114.38 116.00 3mr8 h ARG 79 Ca -0.45 0.00 -0.16 0.00 -1.26 0.00 0.00 59.98 58.11 3mr8 h ARG 79 Cb 1.21 0.00 -0.01 0.00 -1.65 0.00 0.00 29.97 29.52 3mr8 h ARG 79 CO 0.69 0.38 -0.38 -0.22 0.56 0.00 0.00 179.97 181.01 3mr8 h LYS 80 N 0.00 0.95 -0.05 0.04 1.63 -1.93 -2.90 116.57 114.31 3mr8 h LYS 80 Ca -0.00 -0.50 -0.13 0.00 -0.85 0.00 0.00 60.65 59.17 3mr8 h LYS 80 Cb 0.85 0.02 -0.01 0.00 -0.60 0.00 0.00 32.23 32.48 3mr8 h LYS 80 CO 0.05 1.16 -0.54 1.79 -3.45 0.00 0.00 179.45 178.45 3mr8 h THR 81 N 0.78 1.38 -0.32 1.00 1.35 -1.62 -1.37 112.91 114.10 3mr8 h THR 81 Ca 0.06 -1.85 -0.05 0.00 -0.55 0.00 0.00 66.41 64.02 3mr8 h THR 81 Cb 0.98 1.94 -0.01 0.00 -1.73 0.00 0.00 68.15 69.33 3mr8 h THR 81 CO 0.09 0.54 -0.00 0.40 -0.25 0.00 0.00 175.52 176.31 3mr8 h ILE 82 N 0.11 1.26 -0.11 6.82 1.08 -1.45 -1.82 117.51 123.40 3mr8 h ILE 82 Ca -0.00 -0.95 -0.14 0.00 -0.39 0.00 0.00 64.86 63.37 3mr8 h ILE 82 Cb 1.00 1.25 -0.01 0.00 -3.07 0.00 0.00 36.82 35.99 3mr8 h ILE 82 CO 0.08 0.31 -0.56 -0.08 -0.69 0.00 0.00 178.15 177.21 3mr8 h GLU 83 N 0.36 0.34 -0.17 2.37 4.81 -1.46 -2.07 114.58 118.77 3mr8 h GLU 83 Ca 0.09 -0.22 -0.02 0.00 -0.13 0.00 0.00 59.36 59.09 3mr8 h GLU 83 Cb 0.44 0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.84 3mr8 h GLU 83 CO 0.02 0.81 0.03 0.37 -0.73 0.00 0.00 179.01 179.50 3mr8 h GLN 84 N 0.26 0.27 0.00 1.92 5.75 -1.12 -1.83 115.11 120.37 3mr8 h GLN 84 Ca 0.00 -0.07 0.00 0.00 -0.15 0.00 0.00 58.65 58.43 3mr8 h GLN 84 Cb 1.06 -0.03 0.00 0.00 1.07 0.00 0.00 27.48 29.57 3mr8 h GLN 84 CO 0.09 0.44 0.00 -0.07 -2.65 0.00 0.00 178.83 176.64 3mr8 h LEU 85 N 0.07 0.00 0.00 -2.39 3.38 -1.37 0.73 115.31 115.72 3mr8 h LEU 85 Ca 0.05 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 57.91 3mr8 h LEU 85 Cb 0.29 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.03 3mr8 h LEU 85 CO 0.00 0.00 -0.59 -0.03 0.09 0.00 0.00 178.44 177.91 3mr8 h MET 86 N 0.00 0.00 0.00 1.13 4.05 -1.13 -3.42 114.93 115.56 3mr8 h MET 86 Ca 0.00 0.00 -0.03 0.00 -0.28 0.00 0.00 59.70 59.39 3mr8 h MET 86 Cb 0.79 0.00 -0.00 0.00 -0.80 0.00 0.00 31.60 31.59 3mr8 h MET 86 CO 0.00 0.46 -0.57 0.25 0.23 0.00 0.00 176.91 177.28 3mr8 n THR 87 N -3.18 1.17 -2.48 -0.77 -2.24 -0.71 -4.85 114.28 101.23 3mr8 n THR 87 Ca 0.01 0.23 -0.40 0.00 -2.27 0.00 0.00 64.05 61.62 3mr8 n THR 87 Cb 0.74 -1.81 -0.01 0.00 -2.10 0.00 0.00 70.33 67.15 3mr8 n THR 87 CO 0.00 0.00 0.00 -0.22 -0.57 0.00 0.00 175.07 174.28 3mr8 s LEU 88 N -7.16 3.68 0.01 3.22 2.96 0.24 -4.90 118.68 116.74 3mr8 s LEU 88 Ca -0.11 -2.29 0.00 0.00 -0.22 0.00 0.00 54.13 51.52 3mr8 s LEU 88 Cb 0.02 -2.58 -0.01 0.00 0.50 0.00 0.00 46.19 44.12 3mr8 s LEU 88 CO 0.15 -1.56 -0.02 1.51 -1.32 0.00 0.00 176.35 175.11 3mr8 s ASP 89 N 4.68 0.23 -0.37 3.68 -4.77 -1.26 -4.60 116.67 114.27 3mr8 s ASP 89 Ca 0.57 -0.29 0.13 0.00 -3.30 0.00 0.00 52.55 49.66 3mr8 s ASP 89 Cb 0.03 0.04 0.37 0.00 -1.09 0.00 0.00 42.92 42.27 3mr8 s ASP 89 CO 0.09 -0.15 0.81 -0.11 0.70 0.00 0.00 175.17 176.50 3mr8 n LEU 90 N 2.24 0.65 0.00 2.11 7.94 -1.26 -5.12 117.00 123.57 3mr8 n LEU 90 Ca -0.19 -4.67 -0.04 0.00 -1.11 0.00 0.00 56.01 50.00 3mr8 n LEU 90 Cb 0.57 0.68 0.03 0.00 0.53 0.00 0.00 43.42 45.23 3mr8 n LEU 90 CO 0.23 2.15 0.12 -2.65 -1.11 0.00 0.00 177.39 176.12 3mr8 n PRO 91 N 0.21 -0.46 0.00 1.96 -0.02 -1.26 -4.89 135.00 130.55 3mr8 n PRO 91 Ca 0.20 -0.29 0.00 0.00 -2.02 0.00 0.00 63.50 61.40 3mr8 n PRO 91 Cb 0.69 -0.21 0.00 0.00 -0.02 0.00 0.00 33.50 33.97 3mr8 n PRO 91 CO 0.00 0.00 0.00 -2.37 1.98 0.00 0.00 175.50 175.11 3mr8 n THR 92 N -2.40 0.00 -0.71 3.45 5.66 -1.26 -4.94 114.28 114.08 3mr8 n THR 92 Ca 0.02 0.00 -0.18 0.00 -3.05 0.00 0.00 64.05 60.84 3mr8 n THR 92 Cb 0.08 0.00 0.14 0.00 -1.55 0.00 0.00 70.33 69.00 3mr8 n THR 92 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 3mr8 n GLY 93 N -0.37 3.93 2.96 1.09 0.00 -1.26 -4.78 105.19 106.75 3mr8 n GLY 93 Ca 0.00 -0.85 -0.30 0.00 0.00 0.00 0.00 46.02 44.87 3mr8 n GLY 93 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3mr8 s VAL 94 N -2.53 2.62 -0.64 1.61 1.01 -1.26 -4.04 120.40 117.16 3mr8 s VAL 94 Ca 0.44 -3.30 -0.27 0.00 0.00 0.00 0.00 61.98 58.85 3mr8 s VAL 94 Cb 0.37 -2.82 -0.00 0.00 0.00 0.00 0.00 36.38 33.92 3mr8 s VAL 94 CO 0.08 -0.80 1.63 -0.70 0.00 0.00 0.00 175.10 175.31 3mr8 s GLU 95 N -0.27 2.88 0.28 2.72 2.56 -1.09 -4.93 118.70 120.85 3mr8 s GLU 95 Ca 0.17 0.34 -0.05 0.00 0.00 0.00 0.00 54.97 55.43 3mr8 s GLU 95 Cb -0.26 -4.29 -0.05 0.00 2.00 0.00 0.00 34.13 31.53 3mr8 s GLU 95 CO -0.00 -2.46 0.54 0.96 -0.56 0.00 0.00 175.26 173.74 3mr8 s ILE 96 N 7.68 5.03 -0.09 -3.70 -0.00 -1.26 -3.27 121.20 125.59 3mr8 s ILE 96 Ca 0.56 0.05 -0.04 0.00 -0.00 0.00 0.00 60.65 61.23 3mr8 s ILE 96 Cb -0.11 -3.72 0.05 0.00 -0.00 0.00 0.00 42.46 38.67 3mr8 s ILE 96 CO 0.19 -0.29 0.18 -1.61 -0.00 0.00 0.00 174.94 173.42 3mr8 s GLU 97 N -3.46 0.08 -0.02 0.37 0.41 -0.06 -5.00 118.70 111.02 3mr8 s GLU 97 Ca 0.44 0.53 0.07 0.00 -0.41 0.00 0.00 54.97 55.60 3mr8 s GLU 97 Cb -0.11 -0.20 -0.02 0.00 -1.78 0.00 0.00 34.13 32.02 3mr8 s GLU 97 CO 0.29 -0.25 -0.24 0.42 -0.49 0.00 0.00 175.26 174.99 3mr8 s ILE 98 N 1.92 1.91 0.07 -1.63 1.01 -1.26 0.14 121.20 123.36 3mr8 s ILE 98 Ca -0.02 -1.03 -0.07 0.00 0.00 0.00 0.00 60.65 59.53 3mr8 s ILE 98 Cb -0.12 -1.59 -0.01 0.00 0.01 0.00 0.00 42.46 40.76 3mr8 s ILE 98 CO -0.06 0.54 0.14 -0.54 0.00 0.00 0.00 174.94 175.01 3mr8 s LYS 99 N -0.55 0.76 0.00 2.79 -0.14 -0.49 -5.01 119.74 117.10 3mr8 s LYS 99 Ca 0.09 -0.98 0.19 0.00 -1.36 0.00 0.00 55.97 53.91 3mr8 s LYS 99 Cb -0.10 0.30 1.14 0.00 -1.68 0.00 0.00 37.83 37.50 3mr8 s LYS 99 CO -0.01 -0.22 1.54 0.25 -0.76 0.00 0.00 175.35 176.15