#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j8i s GLY 2 N 0.00 2.11 0.22 7.63 0.00 -1.26 -5.04 107.32 110.98 1j8i s GLY 2 Ca 0.00 0.55 -0.20 0.00 0.00 0.00 0.00 44.72 45.06 1j8i s GLY 2 CO 0.00 0.91 0.99 1.44 0.00 0.00 0.00 173.10 176.44 1j8i n SER 3 N -2.61 -1.83 -4.41 1.64 7.64 -1.26 -5.16 113.62 107.64 1j8i n SER 3 Ca 0.11 -2.02 -0.32 0.00 1.01 0.00 0.00 58.87 57.64 1j8i n SER 3 Cb 0.52 2.98 0.15 0.00 -1.01 0.00 0.00 64.21 66.85 1j8i n SER 3 CO 0.00 0.00 0.00 1.21 -3.01 0.00 0.00 175.04 173.24 1j8i n GLU 4 N -0.69 -0.81 -3.07 1.43 2.13 -1.26 -4.97 120.64 113.40 1j8i n GLU 4 Ca -0.03 -0.20 -0.18 0.00 0.66 0.00 0.00 57.16 57.41 1j8i n GLU 4 Cb 0.58 -1.88 -0.02 0.00 0.27 0.00 0.00 31.44 30.39 1j8i n GLU 4 CO 0.00 0.00 0.00 0.28 -0.41 0.00 0.00 177.13 177.00 1j8i n VAL 5 N -3.98 0.42 0.26 6.31 0.31 -1.26 -4.89 118.33 115.50 1j8i n VAL 5 Ca 0.05 -4.47 0.12 0.00 -0.01 0.00 0.00 64.34 60.03 1j8i n VAL 5 Cb 0.56 -0.27 0.73 0.00 -0.91 0.00 0.00 33.84 33.96 1j8i n VAL 5 CO 0.00 0.00 0.00 -1.28 -1.32 0.00 0.00 176.83 174.23 1j8i h SER 6 N 2.99 0.00 0.15 4.52 0.87 -1.92 -2.20 113.55 117.95 1j8i h SER 6 Ca 0.08 0.00 -0.25 0.00 -1.23 0.00 0.00 61.79 60.39 1j8i h SER 6 Cb 0.95 0.00 0.03 0.00 -0.44 0.00 0.00 62.40 62.94 1j8i h SER 6 CO 0.54 0.11 -1.07 0.44 -0.53 0.00 0.00 176.83 176.32 1j8i h ASP 7 N 0.00 0.69 0.00 6.23 5.19 -1.79 -3.46 116.42 123.29 1j8i h ASP 7 Ca -0.00 -0.88 0.00 0.00 -0.62 0.00 0.00 57.03 55.53 1j8i h ASP 7 Cb 0.29 -0.22 0.00 0.00 0.18 0.00 0.00 39.33 39.58 1j8i h ASP 7 CO 0.01 1.51 0.00 2.29 -3.12 0.00 0.00 179.24 179.94 1j8i n LYS 8 N -3.95 0.00 0.11 3.56 2.85 -0.11 0.07 118.16 120.69 1j8i n LYS 8 Ca -0.14 0.00 -0.07 0.00 -1.05 0.00 0.00 58.31 57.05 1j8i n LYS 8 Cb 0.92 0.00 -0.04 0.00 -0.65 0.00 0.00 35.03 35.26 1j8i n LYS 8 CO 0.00 0.00 0.00 -0.09 -0.05 0.00 0.00 177.40 177.26 1j8i h ARG 9 N 0.00 -0.37 -0.88 -1.58 9.65 -1.88 -2.71 114.38 116.61 1j8i h ARG 9 Ca 0.00 0.03 0.15 0.00 -1.10 0.00 0.00 59.98 59.06 1j8i h ARG 9 Cb 0.00 0.08 -0.15 0.00 -1.39 0.00 0.00 29.97 28.51 1j8i h ARG 9 CO 0.00 -0.25 -0.29 2.41 2.80 0.00 0.00 179.97 184.64 1j8i n THR 10 N -3.55 -0.42 -1.54 0.20 -1.04 0.11 -4.86 114.28 103.18 1j8i n THR 10 Ca -0.05 2.05 0.00 0.00 -2.04 0.00 0.00 64.05 64.01 1j8i n THR 10 Cb 0.18 -2.76 0.00 0.00 -1.82 0.00 0.00 70.33 65.93 1j8i n THR 10 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1j8i n VAL 12 N 0.00 0.21 -3.21 0.00 0.24 -1.26 -0.94 118.33 113.37 1j8i n VAL 12 Ca 0.00 0.07 0.00 0.00 -2.04 0.00 0.00 64.34 62.37 1j8i n VAL 12 Cb 0.00 -1.03 0.00 0.00 -1.47 0.00 0.00 33.84 31.34 1j8i n VAL 12 CO 0.00 0.00 0.00 -1.20 -2.14 0.00 0.00 176.83 173.49 1j8i n SER 13 N -2.69 1.81 -4.12 -1.34 7.64 -1.26 -4.50 113.62 109.17 1j8i n SER 13 Ca 0.00 -0.30 -0.36 0.00 1.01 0.00 0.00 58.87 59.22 1j8i n SER 13 Cb 0.00 0.00 -0.12 0.00 -1.01 0.00 0.00 64.21 63.08 1j8i n SER 13 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1j8i s LEU 14 N 0.00 5.21 0.00 -3.43 1.43 -1.26 -4.17 118.68 116.46 1j8i s LEU 14 Ca 0.00 -2.02 0.00 0.00 -1.03 0.00 0.00 54.13 51.08 1j8i s LEU 14 Cb 0.00 -1.82 0.00 0.00 0.03 0.00 0.00 46.19 44.40 1j8i s LEU 14 CO 0.00 -0.53 0.00 0.41 0.23 0.00 0.00 176.35 176.46 1j8i n THR 15 N 4.58 0.00 -0.90 5.49 -1.04 0.95 -4.65 114.28 118.70 1j8i n THR 15 Ca -0.02 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.99 1j8i n THR 15 Cb 0.41 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.92 1j8i n THR 15 CO 0.00 0.00 0.00 1.07 -0.64 0.00 0.00 175.07 175.50 1j8i n THR 16 N 0.00 0.00 -3.28 12.58 5.66 -1.26 -4.90 114.28 123.08 1j8i n THR 16 Ca 0.00 0.00 -0.15 0.00 -3.05 0.00 0.00 64.05 60.85 1j8i n THR 16 Cb 0.00 -0.16 -0.06 0.00 -1.55 0.00 0.00 70.33 68.56 1j8i n THR 16 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1j8i s GLN 17 N -0.32 0.75 -1.04 1.09 -2.07 -1.26 -5.06 119.66 111.74 1j8i s GLN 17 Ca 0.00 -0.99 -0.26 0.00 -1.82 0.00 0.00 55.36 52.28 1j8i s GLN 17 Cb 0.00 -0.65 -0.21 0.00 -1.09 0.00 0.00 33.01 31.06 1j8i s GLN 17 CO 0.00 -1.24 2.15 0.50 -1.32 0.00 0.00 175.29 175.39 1j8i s ARG 18 N 1.22 1.27 0.41 9.60 3.52 -1.26 -4.89 118.95 128.81 1j8i s ARG 18 Ca 0.20 -0.32 -0.24 0.00 -0.13 0.00 0.00 55.73 55.25 1j8i s ARG 18 Cb -0.10 -4.96 -0.09 0.00 -1.56 0.00 0.00 34.95 28.24 1j8i s ARG 18 CO -0.05 -5.32 1.05 -0.51 -0.81 0.00 0.00 175.30 169.65 1j8i s LEU 19 N 16.58 4.10 0.08 -0.88 1.02 -1.26 -5.00 118.68 133.33 1j8i s LEU 19 Ca 0.83 2.02 -0.30 0.00 0.02 0.00 0.00 54.13 56.69 1j8i s LEU 19 Cb -0.06 -4.23 -0.06 0.00 0.02 0.00 0.00 46.19 41.86 1j8i s LEU 19 CO 0.16 -0.52 1.16 -2.16 0.02 0.00 0.00 176.35 175.01 1j8i s PRO 20 N -2.59 4.48 0.35 1.29 0.04 -1.26 -4.91 135.00 132.39 1j8i s PRO 20 Ca 0.59 1.73 0.10 0.00 0.04 0.00 0.00 61.00 63.46 1j8i s PRO 20 Cb -0.21 -3.34 0.86 0.00 0.04 0.00 0.00 34.50 31.85 1j8i s PRO 20 CO 0.26 -0.17 1.81 -0.24 0.04 0.00 0.00 177.00 178.70 1j8i h VAL 21 N 4.37 0.70 -0.78 -0.36 3.04 -1.94 0.32 116.25 121.60 1j8i h VAL 21 Ca -0.42 -0.22 0.06 0.00 -1.01 0.00 0.00 66.70 65.11 1j8i h VAL 21 Cb 1.21 0.00 -0.06 0.00 -2.01 0.00 0.00 31.29 30.44 1j8i h VAL 21 CO 0.79 0.12 0.47 -1.28 -1.01 0.00 0.00 177.57 176.65 1j8i h SER 22 N 0.64 0.72 0.40 3.17 0.87 -1.99 0.34 113.55 117.71 1j8i h SER 22 Ca 0.54 0.02 0.00 0.00 -1.23 0.00 0.00 61.79 61.12 1j8i h SER 22 Cb 1.00 -0.13 0.00 0.00 -0.44 0.00 0.00 62.40 62.83 1j8i h SER 22 CO -0.30 0.47 0.00 0.54 -0.53 0.00 0.00 176.83 177.00 1j8i n ARG 23 N -4.69 0.35 -3.99 2.24 5.12 0.10 -4.72 116.66 111.08 1j8i n ARG 23 Ca 0.11 0.07 -0.32 0.00 -1.93 0.00 0.00 57.85 55.77 1j8i n ARG 23 Cb 0.17 -1.50 -0.06 0.00 -1.16 0.00 0.00 32.46 29.91 1j8i n ARG 23 CO 0.00 0.00 0.00 0.42 -1.93 0.00 0.00 177.63 176.12 1j8i s ILE 24 N -2.53 5.04 0.00 0.55 1.01 0.12 -3.32 121.20 122.07 1j8i s ILE 24 Ca 0.22 -0.42 0.00 0.00 0.00 0.00 0.00 60.65 60.45 1j8i s ILE 24 Cb 0.15 -3.39 0.00 0.00 0.01 0.00 0.00 42.46 39.24 1j8i s ILE 24 CO 0.34 0.24 0.00 1.17 0.00 0.00 0.00 174.94 176.69 1j8i n LYS 25 N 0.72 0.00 -4.56 2.79 0.00 0.35 -4.75 118.16 112.71 1j8i n LYS 25 Ca -0.09 0.00 -0.26 0.00 0.00 0.00 0.00 58.31 57.96 1j8i n LYS 25 Cb 0.52 -0.17 -0.10 0.00 0.00 0.00 0.00 35.03 35.29 1j8i n LYS 25 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.40 177.32 1j8i s THR 26 N -0.41 1.23 0.06 3.15 -1.32 -0.85 -4.50 115.64 112.99 1j8i s THR 26 Ca 0.00 -2.00 -0.06 0.00 -1.21 0.00 0.00 61.69 58.42 1j8i s THR 26 Cb 0.00 -2.63 -0.01 0.00 -1.51 0.00 0.00 72.50 68.35 1j8i s THR 26 CO 0.00 0.00 0.11 -0.72 -2.21 0.00 0.00 174.62 171.80 1j8i s TYR 27 N -3.08 0.24 -0.08 9.09 1.13 -1.26 0.16 117.35 123.55 1j8i s TYR 27 Ca 0.28 -0.62 -0.01 0.00 -1.41 0.00 0.00 57.07 55.30 1j8i s TYR 27 Cb 0.06 -0.16 0.03 0.00 -1.10 0.00 0.00 41.96 40.80 1j8i s TYR 27 CO 0.14 -0.43 -0.01 0.99 -2.51 0.00 0.00 175.55 173.73 1j8i s THR 28 N -3.25 0.46 -0.12 -3.49 2.01 0.24 -4.92 115.64 106.57 1j8i s THR 28 Ca 0.00 0.05 -0.06 0.00 0.31 0.00 0.00 61.69 62.00 1j8i s THR 28 Cb 0.03 -0.61 -0.04 0.00 0.01 0.00 0.00 72.50 71.89 1j8i s THR 28 CO -0.08 0.26 0.08 -0.63 -0.69 0.00 0.00 174.62 173.57 1j8i s ILE 29 N 1.94 5.02 0.29 1.82 1.01 -1.26 0.21 121.20 130.22 1j8i s ILE 29 Ca 0.05 0.03 0.10 0.00 0.00 0.00 0.00 60.65 60.83 1j8i s ILE 29 Cb -0.12 -3.18 -0.05 0.00 0.01 0.00 0.00 42.46 39.12 1j8i s ILE 29 CO -0.06 0.58 -0.05 0.42 0.00 0.00 0.00 174.94 175.83 1j8i s THR 30 N -0.70 3.00 -0.00 2.92 -4.23 -0.55 -4.98 115.64 111.10 1j8i s THR 30 Ca 0.12 -2.06 0.00 0.00 -1.18 0.00 0.00 61.69 58.57 1j8i s THR 30 Cb -0.12 -2.68 -0.00 0.00 1.34 0.00 0.00 72.50 71.04 1j8i s THR 30 CO 0.03 -0.34 0.00 -0.62 -0.54 0.00 0.00 174.62 173.14 1j8i n GLU 31 N -0.84 1.23 0.00 3.99 -0.58 -1.26 -3.55 120.64 119.63 1j8i n GLU 31 Ca -0.05 -0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.68 1j8i n GLU 31 Cb 0.60 -1.00 0.00 0.00 -0.57 0.00 0.00 31.44 30.47 1j8i n GLU 31 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1j8i n GLY 32 N 2.65 -3.10 0.63 0.62 0.00 -1.26 -4.23 105.19 100.51 1j8i n GLY 32 Ca -0.00 -1.33 0.43 0.00 0.00 0.00 0.00 46.02 45.12 1j8i n GLY 32 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1j8i h SER 33 N -1.42 0.00 0.44 1.61 0.02 -2.04 1.01 113.55 113.16 1j8i h SER 33 Ca 0.00 0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 60.93 1j8i h SER 33 Cb 0.00 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.54 1j8i h SER 33 CO 0.00 0.00 -0.21 -0.07 -1.14 0.00 0.00 176.83 175.41 1j8i h LEU 34 N 0.00 -0.50 -2.07 5.07 3.38 -1.93 -3.46 115.31 115.80 1j8i h LEU 34 Ca 0.74 -0.09 -0.53 0.00 0.09 0.00 0.00 57.88 58.09 1j8i h LEU 34 Cb 3.30 0.13 -0.18 0.00 0.09 0.00 0.00 40.66 44.00 1j8i h LEU 34 CO -0.01 -0.17 -0.83 -1.14 0.09 0.00 0.00 178.44 176.39 1j8i n ARG 35 N -5.24 -0.95 -4.13 1.13 3.00 0.35 -4.90 116.66 105.92 1j8i n ARG 35 Ca -0.11 0.08 -0.11 0.00 -0.00 0.00 0.00 57.85 57.71 1j8i n ARG 35 Cb 0.29 -3.06 -0.10 0.00 0.00 0.00 0.00 32.46 29.59 1j8i n ARG 35 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1j8i s ALA 36 N -4.18 0.82 -0.12 5.13 0.00 -1.23 -4.77 121.76 117.41 1j8i s ALA 36 Ca 0.00 -1.19 -0.14 0.00 0.00 0.00 0.00 51.96 50.64 1j8i s ALA 36 Cb -0.00 0.14 -0.05 0.00 0.00 0.00 0.00 23.12 23.21 1j8i s ALA 36 CO 0.85 -0.20 0.33 0.14 0.00 0.00 0.00 175.76 176.88 1j8i s VAL 37 N -3.09 5.26 -0.15 0.00 -7.23 0.22 -1.48 120.40 113.92 1j8i s VAL 37 Ca 0.06 0.63 -0.06 0.00 -1.81 0.00 0.00 61.98 60.80 1j8i s VAL 37 Cb 0.02 -3.65 -0.04 0.00 0.56 0.00 0.00 36.38 33.27 1j8i s VAL 37 CO -0.04 0.44 0.04 -0.63 -0.31 0.00 0.00 175.10 174.59 1j8i s ILE 38 N 0.07 4.59 -0.22 -0.62 -1.09 0.57 0.31 121.20 124.81 1j8i s ILE 38 Ca 0.19 -0.11 -0.01 0.00 -2.23 0.00 0.00 60.65 58.49 1j8i s ILE 38 Cb -0.14 -3.03 0.02 0.00 -1.58 0.00 0.00 42.46 37.74 1j8i s ILE 38 CO 0.06 0.51 -0.11 -0.36 -1.23 0.00 0.00 174.94 173.82 1j8i s PHE 39 N -0.04 2.97 -0.18 3.97 0.40 0.12 0.79 117.98 126.00 1j8i s PHE 39 Ca 0.05 -1.54 -0.08 0.00 -0.60 0.00 0.00 56.93 54.76 1j8i s PHE 39 Cb -0.12 -2.01 -0.04 0.00 0.51 0.00 0.00 43.02 41.35 1j8i s PHE 39 CO 0.01 -0.74 0.09 0.42 0.70 0.00 0.00 175.22 175.70 1j8i s ILE 40 N 1.32 5.02 0.36 0.64 1.01 0.42 -0.50 121.20 129.46 1j8i s ILE 40 Ca 0.02 0.05 0.06 0.00 0.00 0.00 0.00 60.65 60.77 1j8i s ILE 40 Cb -0.15 -3.26 -0.01 0.00 0.01 0.00 0.00 42.46 39.05 1j8i s ILE 40 CO -0.07 0.47 0.51 0.42 0.00 0.00 0.00 174.94 176.26 1j8i s THR 41 N 0.27 4.02 0.50 2.92 -4.23 0.35 0.13 115.64 119.60 1j8i s THR 41 Ca 0.05 -0.91 0.15 0.00 -1.18 0.00 0.00 61.69 59.80 1j8i s THR 41 Cb -0.12 -3.41 0.26 0.00 1.34 0.00 0.00 72.50 70.57 1j8i s THR 41 CO -0.00 -0.18 2.12 0.11 -0.54 0.00 0.00 174.62 176.13 1j8i h LYS 42 N 0.80 0.03 0.00 3.99 1.57 -1.85 0.16 116.57 121.27 1j8i h LYS 42 Ca -0.46 -0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.31 1j8i h LYS 42 Cb 1.26 -0.01 -0.00 0.00 0.08 0.00 0.00 32.23 33.56 1j8i h LYS 42 CO 0.53 0.05 -0.05 -0.09 -0.57 0.00 0.00 179.45 179.32 1j8i h ARG 43 N 0.03 0.00 0.00 3.15 2.43 -1.94 -3.46 114.38 114.60 1j8i h ARG 43 Ca 0.01 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.18 1j8i h ARG 43 Cb 0.04 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.59 1j8i h ARG 43 CO 0.00 0.05 0.00 0.41 -1.51 0.00 0.00 179.97 178.92 1j8i n GLY 44 N -0.37 0.65 3.70 2.80 0.00 0.57 -5.07 105.19 107.49 1j8i n GLY 44 Ca -0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.59 1j8i n GLY 44 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1j8i s LEU 45 N 0.00 4.32 -0.08 0.99 1.02 -1.25 -4.76 118.68 118.91 1j8i s LEU 45 Ca 0.00 1.58 0.01 0.00 0.02 0.00 0.00 54.13 55.74 1j8i s LEU 45 Cb 0.00 -3.52 -0.03 0.00 0.02 0.00 0.00 46.19 42.66 1j8i s LEU 45 CO 0.00 -0.31 -0.10 -0.54 0.02 0.00 0.00 176.35 175.42 1j8i s LYS 46 N 1.33 2.88 0.31 1.70 1.02 -1.26 -0.49 119.74 125.22 1j8i s LYS 46 Ca 0.50 -0.61 0.03 0.00 0.02 0.00 0.00 55.97 55.90 1j8i s LYS 46 Cb -0.20 -2.56 -0.05 0.00 -0.52 0.00 0.00 37.83 34.50 1j8i s LYS 46 CO 0.24 0.53 0.09 0.54 -0.92 0.00 0.00 175.35 175.83 1j8i s VAL 47 N -0.47 0.76 0.16 3.17 0.11 0.34 -4.43 120.40 120.05 1j8i s VAL 47 Ca 0.06 -2.00 0.11 0.00 -2.93 0.00 0.00 61.98 57.22 1j8i s VAL 47 Cb -0.12 -2.64 -0.04 0.00 -1.53 0.00 0.00 36.38 32.05 1j8i s VAL 47 CO 0.02 0.00 -0.23 0.00 -3.33 0.00 0.00 175.10 171.56 1j8i s ALA 49 N -1.43 -1.00 0.05 0.00 0.00 0.15 -0.04 121.76 119.49 1j8i s ALA 49 Ca 0.19 0.28 -0.29 0.00 0.00 0.00 0.00 51.96 52.14 1j8i s ALA 49 Cb -0.09 0.37 -0.05 0.00 0.00 0.00 0.00 23.12 23.36 1j8i s ALA 49 CO 0.09 -0.47 0.91 -0.51 0.00 0.00 0.00 175.76 175.78 1j8i s ASP 50 N -2.06 7.36 0.00 0.00 1.01 -1.26 -0.61 116.67 121.11 1j8i s ASP 50 Ca -0.05 1.64 0.19 0.00 0.71 0.00 0.00 52.55 55.04 1j8i s ASP 50 Cb -0.01 -2.55 1.12 0.00 1.01 0.00 0.00 42.92 42.50 1j8i s ASP 50 CO -0.03 -0.12 1.57 -0.81 0.21 0.00 0.00 175.17 175.99 1j8i n PRO 51 N 3.25 0.75 0.08 8.23 -0.04 -1.26 -2.51 135.00 143.50 1j8i n PRO 51 Ca 0.02 0.00 0.13 0.00 -0.04 0.00 0.00 63.50 63.61 1j8i n PRO 51 Cb 0.50 -1.39 0.41 0.00 -0.04 0.00 0.00 33.50 32.98 1j8i n PRO 51 CO 0.00 0.00 0.00 0.94 -0.04 0.00 0.00 175.50 176.40 1j8i n GLN 52 N -0.89 0.21 -2.81 0.54 0.00 -1.26 -4.77 117.38 108.40 1j8i n GLN 52 Ca 0.14 0.15 -0.41 0.00 -0.00 0.00 0.00 57.00 56.88 1j8i n GLN 52 Cb 0.06 -1.72 -0.03 0.00 0.00 0.00 0.00 30.24 28.55 1j8i n GLN 52 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1j8i s ALA 53 N -3.09 3.32 0.10 1.69 0.00 -1.04 -4.95 121.76 117.80 1j8i s ALA 53 Ca 0.11 0.32 -0.14 0.00 0.00 0.00 0.00 51.96 52.25 1j8i s ALA 53 Cb 0.14 -3.26 -0.08 0.00 0.00 0.00 0.00 23.12 19.92 1j8i s ALA 53 CO 0.61 -0.36 1.43 1.15 0.00 0.00 0.00 175.76 178.58 1j8i h THR 54 N 4.93 1.30 -0.90 0.00 2.02 -1.91 -1.10 112.91 117.25 1j8i h THR 54 Ca -0.37 -1.46 0.01 0.00 0.77 0.00 0.00 66.41 65.36 1j8i h THR 54 Cb 1.18 1.55 -0.04 0.00 -1.74 0.00 0.00 68.15 69.10 1j8i h THR 54 CO 0.79 0.47 0.60 4.11 0.37 0.00 0.00 175.52 181.86 1j8i h TRP 55 N 0.48 1.13 -0.08 3.16 5.08 -1.97 1.47 115.95 125.23 1j8i h TRP 55 Ca 0.05 0.03 -0.01 0.00 1.08 0.00 0.00 58.89 60.04 1j8i h TRP 55 Cb 0.87 -0.38 -0.00 0.00 -3.00 0.00 0.00 29.16 26.64 1j8i h TRP 55 CO 0.07 0.71 0.02 0.28 -1.28 0.00 0.00 178.44 178.24 1j8i h VAL 56 N 1.22 1.20 -0.20 0.12 2.07 -1.85 0.29 116.25 119.09 1j8i h VAL 56 Ca 0.33 -0.60 -0.09 0.00 0.82 0.00 0.00 66.70 67.16 1j8i h VAL 56 Cb -0.14 1.45 -0.01 0.00 -1.52 0.00 0.00 31.29 31.07 1j8i h VAL 56 CO -0.07 0.17 -0.28 0.03 0.02 0.00 0.00 177.57 177.44 1j8i h ARG 57 N -0.09 0.37 -0.30 1.57 3.08 -0.46 0.17 114.38 118.71 1j8i h ARG 57 Ca 0.02 -0.14 -0.02 0.00 0.07 0.00 0.00 59.98 59.91 1j8i h ARG 57 Cb 0.25 -0.02 -0.01 0.00 0.08 0.00 0.00 29.97 30.26 1j8i h ARG 57 CO 0.00 0.62 0.10 0.22 -1.07 0.00 0.00 179.97 179.84 1j8i h ASP 58 N 0.33 0.44 0.17 7.04 1.82 0.23 -1.71 116.42 124.74 1j8i h ASP 58 Ca 0.05 -0.20 -0.14 0.00 -0.39 0.00 0.00 57.03 56.35 1j8i h ASP 58 Cb 0.66 -0.11 -0.01 0.00 0.68 0.00 0.00 39.33 40.55 1j8i h ASP 58 CO 0.05 0.52 -0.51 -0.37 -1.61 0.00 0.00 179.24 177.32 1j8i h VAL 59 N 0.33 1.34 -0.86 2.25 -1.51 -0.70 -2.89 116.25 114.20 1j8i h VAL 59 Ca 0.10 -1.75 0.08 0.00 -1.23 0.00 0.00 66.70 63.90 1j8i h VAL 59 Cb 0.24 1.78 -0.07 0.00 -2.13 0.00 0.00 31.29 31.11 1j8i h VAL 59 CO -0.00 0.53 0.53 0.58 -1.23 0.00 0.00 177.57 177.97 1j8i h VAL 60 N 0.30 0.99 -0.22 7.19 2.07 -0.29 0.18 116.25 126.47 1j8i h VAL 60 Ca 0.01 -0.32 0.02 0.00 0.82 0.00 0.00 66.70 67.23 1j8i h VAL 60 Cb 1.00 -0.01 -0.01 0.00 -1.52 0.00 0.00 31.29 30.74 1j8i h VAL 60 CO 0.09 0.17 0.15 0.08 0.02 0.00 0.00 177.57 178.08 1j8i h ARG 61 N 0.93 0.22 -0.02 1.57 -0.00 -1.10 -1.61 114.38 114.36 1j8i h ARG 61 Ca 0.39 -0.01 -0.23 0.00 -0.00 0.00 0.00 59.98 60.13 1j8i h ARG 61 Cb 0.25 -0.05 0.02 0.00 -0.00 0.00 0.00 29.97 30.19 1j8i h ARG 61 CO -0.20 0.15 -0.90 1.03 -0.00 0.00 0.00 179.97 180.04 1j8i h SER 62 N 0.23 0.83 -1.00 0.08 0.87 -0.74 -3.27 113.55 110.54 1j8i h SER 62 Ca 0.09 -0.73 0.29 0.00 -1.23 0.00 0.00 61.79 60.21 1j8i h SER 62 Cb 0.08 -0.25 -0.19 0.00 -0.44 0.00 0.00 62.40 61.60 1j8i h SER 62 CO -0.02 1.45 0.06 0.23 -0.53 0.00 0.00 176.83 178.02 1j8i n MET 63 N -3.96 -0.08 -0.15 2.24 2.81 -0.12 0.18 117.12 118.05 1j8i n MET 63 Ca -0.10 1.48 -0.06 0.00 -1.81 0.00 0.00 57.70 57.21 1j8i n MET 63 Cb 0.81 -2.38 0.03 0.00 -0.71 0.00 0.00 33.22 30.98 1j8i n MET 63 CO 0.00 0.00 0.00 0.22 1.51 0.00 0.00 175.97 177.70 1j8i h ASP 64 N 0.00 0.40 0.22 7.83 3.58 -1.60 1.42 116.42 128.27 1j8i h ASP 64 Ca 0.63 0.01 -0.15 0.00 0.42 0.00 0.00 57.03 57.94 1j8i h ASP 64 Cb 1.33 -0.07 -0.01 0.00 1.72 0.00 0.00 39.33 42.30 1j8i h ASP 64 CO -0.92 0.28 -0.56 -0.09 -2.88 0.00 0.00 179.24 175.07 1j8i h ARG 65 N 0.52 0.36 -0.17 0.28 2.43 0.19 -0.17 114.38 117.81 1j8i h ARG 65 Ca 0.20 -0.23 -0.16 0.00 -0.81 0.00 0.00 59.98 58.97 1j8i h ARG 65 Cb 0.06 0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 29.63 1j8i h ARG 65 CO -0.11 0.82 -0.58 0.87 -1.51 0.00 0.00 179.97 179.47 1j8i h LYS 66 N 0.27 0.53 -0.85 0.20 1.79 0.27 -3.09 116.57 115.69 1j8i h LYS 66 Ca 0.00 -0.35 -0.58 0.00 -2.18 0.00 0.00 60.65 57.54 1j8i h LYS 66 Cb 1.07 0.04 -0.33 0.00 -1.58 0.00 0.00 32.23 31.44 1j8i h LYS 66 CO 0.09 0.96 0.16 0.45 -1.08 0.00 0.00 179.45 180.03 1j8i n SER 67 N -3.94 6.08 0.00 0.86 2.88 0.48 -4.58 113.62 115.41 1j8i n SER 67 Ca -0.03 -3.77 -0.02 0.00 -1.33 0.00 0.00 58.87 53.72 1j8i n SER 67 Cb 0.62 -0.71 -0.01 0.00 -0.75 0.00 0.00 64.21 63.36 1j8i n SER 67 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 1j8i n ASN 68 N -0.87 0.94 -0.30 -3.46 4.13 -0.09 -4.64 115.26 110.97 1j8i n ASN 68 Ca 0.53 0.14 0.31 0.00 1.68 0.00 0.00 54.58 57.25 1j8i n ASN 68 Cb 0.85 -0.38 0.69 0.00 -1.54 0.00 0.00 39.78 39.41 1j8i n ASN 68 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1j8i h THR 69 N -0.23 0.45 -0.45 3.41 1.03 -1.81 0.61 112.91 115.93 1j8i h THR 69 Ca 0.00 -0.03 0.13 0.00 -0.01 0.00 0.00 66.41 66.50 1j8i h THR 69 Cb 0.23 0.36 -0.02 0.00 -1.07 0.00 0.00 68.15 67.65 1j8i h THR 69 CO 0.00 0.02 0.59 -0.09 -0.01 0.00 0.00 175.52 176.03 1j8i h ARG 70 N 0.09 0.00 0.00 0.00 2.43 -1.82 0.84 114.38 115.92 1j8i h ARG 70 Ca 0.55 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.72 1j8i h ARG 70 Cb 2.01 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 31.56 1j8i h ARG 70 CO -0.07 0.00 0.00 0.09 -1.51 0.00 0.00 179.97 178.48 1j8i n ASN 71 N -3.46 0.00 -0.10 -3.80 3.02 0.21 -4.13 115.26 107.00 1j8i n ASN 71 Ca 0.09 0.50 0.01 0.00 -0.03 0.00 0.00 54.58 55.15 1j8i n ASN 71 Cb 0.76 -0.00 0.02 0.00 -0.61 0.00 0.00 39.78 39.95 1j8i n ASN 71 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 1j8i n ASN 72 N -1.01 0.92 0.00 6.41 4.13 -1.11 -5.05 115.26 119.55 1j8i n ASN 72 Ca 0.00 -1.77 0.00 0.00 1.68 0.00 0.00 54.58 54.49 1j8i n ASN 72 Cb 0.00 -0.10 0.00 0.00 -1.54 0.00 0.00 39.78 38.14 1j8i n ASN 72 CO 0.00 0.00 0.00 1.15 0.28 0.00 0.00 177.26 178.69 1j8i n MET 73 N -0.35 0.00 -4.15 3.52 0.00 0.29 -4.37 117.12 112.07 1j8i n MET 73 Ca 0.02 0.00 -0.12 0.00 0.00 0.00 0.00 57.70 57.60 1j8i n MET 73 Cb 0.48 0.00 -0.08 0.00 0.00 0.00 0.00 33.22 33.62 1j8i n MET 73 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 175.97 176.93 1j8i s ILE 74 N 0.00 0.00 -0.48 3.17 -4.36 -1.26 -5.01 121.20 113.26 1j8i s ILE 74 Ca 0.00 -1.83 0.04 0.00 -0.26 0.00 0.00 60.65 58.60 1j8i s ILE 74 Cb 0.00 -2.43 0.17 0.00 1.25 0.00 0.00 42.46 41.45 1j8i s ILE 74 CO 0.00 0.00 0.37 -1.10 0.24 0.00 0.00 174.94 174.45 1j8i s GLN 75 N -4.03 1.28 0.34 0.37 -0.21 -1.26 -5.11 119.66 111.03 1j8i s GLN 75 Ca 0.35 -2.38 -0.25 0.00 0.02 0.00 0.00 55.36 53.10 1j8i s GLN 75 Cb 0.04 -1.92 -0.14 0.00 1.00 0.00 0.00 33.01 31.99 1j8i s GLN 75 CO 0.13 -1.35 0.54 0.25 -2.12 0.00 0.00 175.29 172.74 1j8i n THR 76 N 2.69 1.68 -2.37 -0.19 -2.24 -1.26 -4.94 114.28 107.65 1j8i n THR 76 Ca 0.26 -0.50 -0.28 0.00 -2.27 0.00 0.00 64.05 61.26 1j8i n THR 76 Cb 0.44 -0.39 0.01 0.00 -2.10 0.00 0.00 70.33 68.30 1j8i n THR 76 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 1j8i s LYS 77 N -1.33 3.35 0.56 -0.78 1.02 -1.26 -5.06 119.74 116.25 1j8i s LYS 77 Ca 0.62 0.27 -0.17 0.00 0.02 0.00 0.00 55.97 56.72 1j8i s LYS 77 Cb -0.71 -2.27 -0.05 0.00 -0.52 0.00 0.00 37.83 34.28 1j8i s LYS 77 CO 0.59 -0.46 1.05 -1.25 -0.92 0.00 0.00 175.35 174.36 1j8i s PRO 78 N -4.93 3.48 1.00 -1.68 0.04 -1.26 -4.99 135.00 126.66 1j8i s PRO 78 Ca 0.51 1.21 -0.19 0.00 0.04 0.00 0.00 61.00 62.57 1j8i s PRO 78 Cb -0.11 -2.06 -0.12 0.00 0.04 0.00 0.00 34.50 32.26 1j8i s PRO 78 CO 0.47 -0.68 -0.79 2.41 0.04 0.00 0.00 177.00 178.45 1j8i n THR 79 N -1.75 0.00 0.00 1.26 -1.04 -1.26 -4.92 114.28 106.56 1j8i n THR 79 Ca 0.09 -0.32 0.00 0.00 -2.04 0.00 0.00 64.05 61.78 1j8i n THR 79 Cb 0.53 -0.12 0.00 0.00 -1.82 0.00 0.00 70.33 68.92 1j8i n THR 79 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1j8i n GLY 80 N 3.14 2.02 3.96 3.41 0.00 -1.26 -5.17 105.19 111.29 1j8i n GLY 80 Ca -0.01 -0.46 -0.22 0.00 0.00 0.00 0.00 46.02 45.33 1j8i n GLY 80 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1j8i s THR 81 N 0.00 2.06 0.45 2.61 2.01 -1.26 -5.13 115.64 116.38 1j8i s THR 81 Ca 0.00 -1.24 0.00 0.00 0.31 0.00 0.00 61.69 60.76 1j8i s THR 81 Cb 0.00 -2.30 -0.00 0.00 0.01 0.00 0.00 72.50 70.21 1j8i s THR 81 CO 0.00 0.00 0.67 -1.10 -0.69 0.00 0.00 174.62 173.50 1j8i s GLN 82 N -4.43 3.06 0.04 4.92 -0.21 -1.26 -5.12 119.66 116.67 1j8i s GLN 82 Ca 0.49 -0.49 -0.02 0.00 0.02 0.00 0.00 55.36 55.35 1j8i s GLN 82 Cb -0.04 -2.56 -0.03 0.00 1.00 0.00 0.00 33.01 31.39 1j8i s GLN 82 CO 0.30 -0.27 0.02 -1.14 -2.12 0.00 0.00 175.29 172.07 1j8i s GLN 83 N -4.56 0.55 -0.02 2.91 2.00 -1.26 -5.16 119.66 114.13 1j8i s GLN 83 Ca 0.48 -0.95 0.02 0.00 -2.00 0.00 0.00 55.36 52.91 1j8i s GLN 83 Cb -0.10 0.20 0.00 0.00 0.80 0.00 0.00 33.01 33.91 1j8i s GLN 83 CO 0.38 -0.12 -0.06 0.45 -0.50 0.00 0.00 175.29 175.44 1j8i s SER 84 N -2.39 0.83 -0.09 6.67 0.15 -1.26 -5.11 113.70 112.49 1j8i s SER 84 Ca -0.01 -0.12 -0.30 0.00 0.70 0.00 0.00 55.95 56.22 1j8i s SER 84 Cb 0.01 -0.19 -0.04 0.00 -1.71 0.00 0.00 66.02 64.10 1j8i s SER 84 CO -0.07 0.05 1.45 0.42 1.20 0.00 0.00 173.24 176.29 1j8i s THR 85 N 0.14 3.90 0.92 6.45 -4.23 -1.26 -4.99 115.64 116.58 1j8i s THR 85 Ca -0.01 1.11 -0.11 0.00 -1.18 0.00 0.00 61.69 61.50 1j8i s THR 85 Cb -0.06 -3.72 0.15 0.00 1.34 0.00 0.00 72.50 70.21 1j8i s THR 85 CO -0.00 -0.09 1.11 0.54 -0.54 0.00 0.00 174.62 175.64 1j8i s ASN 86 N 2.58 3.00 0.73 3.99 4.22 -1.26 -5.02 114.94 123.18 1j8i s ASN 86 Ca 0.64 1.95 -0.07 0.00 -2.14 0.00 0.00 52.86 53.24 1j8i s ASN 86 Cb -0.28 -2.48 0.08 0.00 1.28 0.00 0.00 41.25 39.85 1j8i s ASN 86 CO 0.23 -3.01 1.04 0.42 -2.04 0.00 0.00 177.10 173.74 1j8i s THR 87 N -2.70 2.24 -0.40 0.54 -4.23 -1.26 -5.08 115.64 104.75 1j8i s THR 87 Ca 0.66 -0.28 -0.01 0.00 -1.18 0.00 0.00 61.69 60.88 1j8i s THR 87 Cb -0.21 -2.95 0.20 0.00 1.34 0.00 0.00 72.50 70.87 1j8i s THR 87 CO 0.58 0.00 0.90 0.00 -0.54 0.00 0.00 174.62 175.56 1j8i s ALA 88 N -3.29 -3.42 -0.10 3.99 0.00 -1.26 -5.14 121.76 112.54 1j8i s ALA 88 Ca 0.62 0.37 0.00 0.00 0.00 0.00 0.00 51.96 52.95 1j8i s ALA 88 Cb -0.09 -2.87 0.02 0.00 0.00 0.00 0.00 23.12 20.18 1j8i s ALA 88 CO 0.45 -2.38 -0.09 0.54 0.00 0.00 0.00 175.76 174.28 1j8i s VAL 89 N 1.30 1.04 0.03 0.00 0.11 -1.26 -5.13 120.40 116.49 1j8i s VAL 89 Ca 0.22 -0.33 0.00 0.00 -2.93 0.00 0.00 61.98 58.95 1j8i s VAL 89 Cb 0.04 -1.04 -0.02 0.00 -1.53 0.00 0.00 36.38 33.83 1j8i s VAL 89 CO -0.09 0.36 -0.04 -0.89 -3.33 0.00 0.00 175.10 171.12 1j8i s THR 90 N 1.48 0.19 -0.13 5.04 2.01 -1.26 -5.15 115.64 117.82 1j8i s THR 90 Ca 0.01 -1.12 -0.04 0.00 0.31 0.00 0.00 61.69 60.84 1j8i s THR 90 Cb -0.13 -0.57 -0.03 0.00 0.01 0.00 0.00 72.50 71.77 1j8i s THR 90 CO -0.06 -0.59 0.02 -0.22 -0.69 0.00 0.00 174.62 173.09 1j8i s LEU 91 N -1.79 3.66 0.46 4.42 2.96 -1.26 -5.11 118.68 122.03 1j8i s LEU 91 Ca -0.10 0.11 0.03 0.00 -0.22 0.00 0.00 54.13 53.95 1j8i s LEU 91 Cb -0.06 -1.88 0.01 0.00 0.50 0.00 0.00 46.19 44.76 1j8i s LEU 91 CO -0.03 0.29 0.65 0.42 -1.32 0.00 0.00 176.35 176.36 1j8i s THR 92 N -0.32 3.34 -1.50 3.68 -4.23 -1.26 -5.37 115.64 109.98 1j8i s THR 92 Ca 0.07 -0.75 0.00 0.00 -1.18 0.00 0.00 61.69 59.84 1j8i s THR 92 Cb -0.12 -3.20 0.00 0.00 1.34 0.00 0.00 72.50 70.52 1j8i s THR 92 CO 0.02 -0.12 0.38 0.61 -0.54 0.00 0.00 174.62 174.97