#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j8i n GLY 2 N 0.00 4.21 0.00 2.92 0.00 -1.26 -5.08 105.19 105.98 1j8i n GLY 2 Ca 0.00 -0.61 0.00 0.00 0.00 0.00 0.00 46.02 45.41 1j8i n GLY 2 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1j8i n SER 3 N 0.00 0.00 -1.14 1.61 7.64 -1.26 -5.15 113.62 115.32 1j8i n SER 3 Ca 0.00 0.00 0.13 0.00 1.01 0.00 0.00 58.87 60.01 1j8i n SER 3 Cb 0.00 0.00 -0.05 0.00 -1.01 0.00 0.00 64.21 63.15 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 0.00 -2.15 -3.34 1.43 2.13 -1.26 -4.80 120.64 112.66 1j8i n GLU 4 Ca 0.00 1.58 -0.26 0.00 0.66 0.00 0.00 57.16 59.15 1j8i n GLU 4 Cb 0.00 -2.71 -0.09 0.00 0.27 0.00 0.00 31.44 28.91 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 -3.53 -1.10 0.41 6.31 0.31 -1.26 -4.87 118.33 114.59 1j8i n VAL 5 Ca -0.02 -3.42 0.08 0.00 -0.01 0.00 0.00 64.34 60.97 1j8i n VAL 5 Cb 0.63 -1.59 -0.11 0.00 -0.91 0.00 0.00 33.84 31.85 1j8i n VAL 5 CO 0.00 0.00 0.00 -0.24 -1.32 0.00 0.00 176.83 175.27 1j8i n SER 6 N 2.62 0.93 0.00 4.52 2.88 -1.26 -4.72 113.62 118.59 1j8i n SER 6 Ca 0.28 -0.47 0.00 0.00 -1.33 0.00 0.00 58.87 57.35 1j8i n SER 6 Cb 0.49 1.37 0.00 0.00 -0.75 0.00 0.00 64.21 65.32 1j8i n SER 6 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1j8i n ASP 7 N -1.72 0.71 -0.17 -3.46 9.92 -1.26 -5.13 116.55 115.43 1j8i n ASP 7 Ca 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.26 1j8i n ASP 7 Cb 0.35 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.83 1j8i n ASP 7 CO 0.00 0.00 0.00 2.29 0.13 0.00 0.00 177.20 179.62 1j8i n LYS 8 N -2.36 0.00 0.02 -1.24 2.85 -1.26 -4.88 118.16 111.30 1j8i n LYS 8 Ca 0.00 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.26 1j8i n LYS 8 Cb 0.20 0.00 0.00 0.00 -0.65 0.00 0.00 35.03 34.58 1j8i n LYS 8 CO 0.00 0.00 0.00 -2.13 -0.05 0.00 0.00 177.40 175.22 1j8i n ARG 9 N -0.34 0.00 0.00 -1.58 3.00 -1.26 -5.07 116.66 111.41 1j8i n ARG 9 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.85 1j8i n ARG 9 Cb 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 32.46 32.38 1j8i n ARG 9 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.63 180.04 1j8i n THR 10 N -2.77 0.00 -2.06 5.15 -1.04 -1.26 -5.15 114.28 107.15 1j8i n THR 10 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.01 1j8i n THR 10 Cb 0.00 -0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.51 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 0.00 -3.17 0.00 0.31 -1.26 -5.02 118.33 109.19 1j8i n VAL 12 Ca 0.00 0.12 0.00 0.00 -0.01 0.00 0.00 64.34 64.45 1j8i n VAL 12 Cb 0.00 -1.09 0.00 0.00 -0.91 0.00 0.00 33.84 31.84 1j8i n VAL 12 CO 0.00 0.00 0.00 -1.20 -1.32 0.00 0.00 176.83 174.31 1j8i n SER 13 N -1.73 1.82 -4.23 4.52 7.64 -1.26 -5.05 113.62 115.34 1j8i n SER 13 Ca 0.00 -0.25 -0.39 0.00 1.01 0.00 0.00 58.87 59.24 1j8i n SER 13 Cb 0.00 0.00 -0.11 0.00 -1.01 0.00 0.00 64.21 63.09 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 5.08 0.00 -3.43 1.43 -1.26 -4.17 118.68 116.33 1j8i s LEU 14 Ca 0.00 -1.60 0.00 0.00 -1.03 0.00 0.00 54.13 51.50 1j8i s LEU 14 Cb 0.00 -1.93 0.00 0.00 0.03 0.00 0.00 46.19 44.29 1j8i s LEU 14 CO 0.00 -0.52 0.00 0.41 0.23 0.00 0.00 176.35 176.47 1j8i n THR 15 N 4.83 0.00 -1.38 5.49 -1.04 0.35 -4.70 114.28 117.82 1j8i n THR 15 Ca -0.09 0.00 -0.05 0.00 -2.04 0.00 0.00 64.05 61.87 1j8i n THR 15 Cb 0.43 0.00 -0.02 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 -0.06 -3.16 12.58 5.66 -1.26 -4.97 114.28 123.08 1j8i n THR 16 Ca 0.00 0.00 0.05 0.00 -3.05 0.00 0.00 64.05 61.05 1j8i n THR 16 Cb 0.00 -0.90 -0.02 0.00 -1.55 0.00 0.00 70.33 67.86 1j8i n THR 16 CO 0.00 0.00 0.00 -1.58 -3.05 0.00 0.00 175.07 170.44 1j8i s GLN 17 N -2.87 0.14 -0.84 1.09 0.74 -1.26 -5.09 119.66 111.56 1j8i s GLN 17 Ca 0.00 0.25 -0.25 0.00 0.05 0.00 0.00 55.36 55.41 1j8i s GLN 17 Cb 0.00 0.14 -0.00 0.00 1.10 0.00 0.00 33.01 34.25 1j8i s GLN 17 CO 0.00 -0.15 1.69 0.50 -0.55 0.00 0.00 175.29 176.79 1j8i s ARG 18 N 2.93 2.94 0.04 1.67 3.52 -1.26 -4.96 118.95 123.82 1j8i s ARG 18 Ca -0.04 -0.29 -0.23 0.00 -0.13 0.00 0.00 55.73 55.05 1j8i s ARG 18 Cb -0.09 -4.84 -0.06 0.00 -1.56 0.00 0.00 34.95 28.39 1j8i s ARG 18 CO -0.10 -2.74 0.68 -0.51 -0.81 0.00 0.00 175.30 171.82 1j8i s LEU 19 N 7.86 4.45 0.04 -0.88 1.02 -1.26 -5.03 118.68 124.89 1j8i s LEU 19 Ca 0.58 1.33 -0.30 0.00 0.02 0.00 0.00 54.13 55.75 1j8i s LEU 19 Cb -0.07 -3.08 -0.05 0.00 0.02 0.00 0.00 46.19 43.01 1j8i s LEU 19 CO 0.04 0.09 1.18 -2.16 0.02 0.00 0.00 176.35 175.52 1j8i s PRO 20 N -0.29 4.44 0.49 1.29 0.04 -1.26 -4.90 135.00 134.81 1j8i s PRO 20 Ca 0.34 1.72 0.27 0.00 0.04 0.00 0.00 61.00 63.37 1j8i s PRO 20 Cb -0.20 -3.39 1.34 0.00 0.04 0.00 0.00 34.50 32.30 1j8i s PRO 20 CO 0.20 -0.26 1.87 -0.24 0.04 0.00 0.00 177.00 178.62 1j8i h VAL 21 N 4.61 0.59 -0.84 -0.36 3.04 -1.96 0.65 116.25 121.97 1j8i h VAL 21 Ca -0.41 -0.05 0.05 0.00 -1.01 0.00 0.00 66.70 65.29 1j8i h VAL 21 Cb 1.21 0.43 -0.05 0.00 -2.01 0.00 0.00 31.29 30.86 1j8i h VAL 21 CO 0.81 0.03 0.55 0.77 -1.01 0.00 0.00 177.57 178.72 1j8i h SER 22 N 0.15 0.85 0.38 3.17 4.64 -2.00 0.19 113.55 120.92 1j8i h SER 22 Ca 0.45 -0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.77 1j8i h SER 22 Cb 1.53 -0.18 0.00 0.00 -0.31 0.00 0.00 62.40 63.44 1j8i h SER 22 CO -0.08 0.56 -0.24 0.54 -0.87 0.00 0.00 176.83 176.75 1j8i n ARG 23 N -4.47 0.58 -3.81 4.77 3.00 0.22 -4.82 116.66 112.11 1j8i n ARG 23 Ca 0.12 -0.28 -0.37 0.00 -0.01 0.00 0.00 57.85 57.31 1j8i n ARG 23 Cb 0.17 -1.49 -0.06 0.00 0.00 0.00 0.00 32.46 31.08 1j8i n ARG 23 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.63 178.05 1j8i s ILE 24 N -2.62 5.43 0.00 0.55 1.01 0.65 -2.13 121.20 124.09 1j8i s ILE 24 Ca 0.23 0.30 0.00 0.00 0.00 0.00 0.00 60.65 61.18 1j8i s ILE 24 Cb 0.19 -3.45 0.00 0.00 0.01 0.00 0.00 42.46 39.21 1j8i s ILE 24 CO 0.54 0.60 0.00 1.17 0.00 0.00 0.00 174.94 177.25 1j8i n LYS 25 N 2.07 0.00 -4.49 2.79 0.00 0.16 -4.80 118.16 113.88 1j8i n LYS 25 Ca -0.19 0.06 -0.24 0.00 0.00 0.00 0.00 58.31 57.94 1j8i n LYS 25 Cb 0.54 -0.36 -0.09 0.00 0.00 0.00 0.00 35.03 35.13 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 -0.43 0.67 0.06 3.15 -1.32 -1.17 -4.61 115.64 111.99 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 -2.43 -0.01 0.00 -1.51 0.00 0.00 72.50 68.55 1j8i s THR 26 CO 0.00 0.00 0.10 -0.72 -2.21 0.00 0.00 174.62 171.79 1j8i s TYR 27 N -3.26 0.25 -0.10 9.09 1.13 -1.26 0.57 117.35 123.78 1j8i s TYR 27 Ca 0.27 -0.65 -0.01 0.00 -1.41 0.00 0.00 57.07 55.27 1j8i s TYR 27 Cb 0.04 -0.16 0.03 0.00 -1.10 0.00 0.00 41.96 40.76 1j8i s TYR 27 CO 0.15 -0.43 -0.05 0.99 -2.51 0.00 0.00 175.55 173.70 1j8i s THR 28 N -3.33 0.78 -0.11 -3.49 2.01 0.15 -4.91 115.64 106.75 1j8i s THR 28 Ca 0.01 -0.14 -0.01 0.00 0.31 0.00 0.00 61.69 61.86 1j8i s THR 28 Cb 0.03 -0.85 -0.03 0.00 0.01 0.00 0.00 72.50 71.67 1j8i s THR 28 CO -0.08 0.33 -0.08 -0.63 -0.69 0.00 0.00 174.62 173.47 1j8i s ILE 29 N 1.76 3.60 0.45 1.82 1.01 -1.26 0.20 121.20 128.77 1j8i s ILE 29 Ca 0.04 -0.49 0.07 0.00 0.00 0.00 0.00 60.65 60.27 1j8i s ILE 29 Cb -0.13 -2.51 -0.02 0.00 0.01 0.00 0.00 42.46 39.81 1j8i s ILE 29 CO -0.07 0.55 0.25 0.42 0.00 0.00 0.00 174.94 176.09 1j8i s THR 30 N -0.19 2.14 0.00 2.92 -4.23 -1.01 -5.00 115.64 110.26 1j8i s THR 30 Ca 0.02 -1.62 0.00 0.00 -1.18 0.00 0.00 61.69 58.92 1j8i s THR 30 Cb -0.13 -2.76 0.00 0.00 1.34 0.00 0.00 72.50 70.95 1j8i s THR 30 CO 0.03 0.00 0.00 -0.62 -0.54 0.00 0.00 174.62 173.49 1j8i n GLU 31 N -1.40 1.94 0.00 3.99 -0.58 -1.26 -3.78 120.64 119.54 1j8i n GLU 31 Ca -0.02 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.72 1j8i n GLU 31 Cb 0.64 -0.98 0.00 0.00 -0.57 0.00 0.00 31.44 30.53 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 -3.54 0.42 0.62 0.00 -1.26 -4.21 105.19 99.87 1j8i n GLY 32 Ca 0.00 -1.18 0.20 0.00 0.00 0.00 0.00 46.02 45.04 1j8i n GLY 32 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 1j8i h SER 33 N -1.22 0.00 0.43 1.61 0.87 -2.04 0.27 113.55 113.47 1j8i h SER 33 Ca 0.00 0.00 -0.02 0.00 -1.23 0.00 0.00 61.79 60.54 1j8i h SER 33 Cb 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 61.96 1j8i h SER 33 CO 0.00 0.00 -0.20 -0.07 -0.53 0.00 0.00 176.83 176.03 1j8i h LEU 34 N 0.00 -0.48 0.13 2.23 3.38 -1.93 -3.45 115.31 115.18 1j8i h LEU 34 Ca 0.24 -0.10 -0.31 0.00 0.09 0.00 0.00 57.88 57.80 1j8i h LEU 34 Cb 1.71 0.13 -0.19 0.00 0.09 0.00 0.00 40.66 42.40 1j8i h LEU 34 CO -0.00 -0.08 -0.45 -1.14 0.09 0.00 0.00 178.44 176.86 1j8i n ARG 35 N -5.19 -1.60 -4.40 1.13 3.00 0.96 -4.86 116.66 105.71 1j8i n ARG 35 Ca -0.09 0.07 -0.25 0.00 -0.00 0.00 0.00 57.85 57.57 1j8i n ARG 35 Cb 0.29 -3.97 -0.10 0.00 0.00 0.00 0.00 32.46 28.68 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 -2.41 2.75 -0.21 5.13 0.00 -1.26 -4.64 121.76 121.13 1j8i s ALA 36 Ca 0.41 -1.69 -0.14 0.00 0.00 0.00 0.00 51.96 50.54 1j8i s ALA 36 Cb -0.24 -0.43 -0.04 0.00 0.00 0.00 0.00 23.12 22.41 1j8i s ALA 36 CO 0.50 0.37 0.30 0.14 0.00 0.00 0.00 175.76 177.07 1j8i s VAL 37 N -2.03 5.27 -0.15 0.00 -7.23 0.12 -2.41 120.40 113.96 1j8i s VAL 37 Ca 0.26 0.51 -0.12 0.00 -1.81 0.00 0.00 61.98 60.81 1j8i s VAL 37 Cb -0.07 -3.64 -0.05 0.00 0.56 0.00 0.00 36.38 33.19 1j8i s VAL 37 CO 0.14 0.31 0.25 -0.63 -0.31 0.00 0.00 175.10 174.85 1j8i s ILE 38 N 1.08 5.33 -0.23 -0.62 -1.09 0.53 0.11 121.20 126.31 1j8i s ILE 38 Ca 0.15 0.45 -0.02 0.00 -2.23 0.00 0.00 60.65 59.00 1j8i s ILE 38 Cb -0.14 -3.58 0.01 0.00 -1.58 0.00 0.00 42.46 37.17 1j8i s ILE 38 CO 0.06 0.44 -0.06 -0.36 -1.23 0.00 0.00 174.94 173.79 1j8i s PHE 39 N 0.16 2.99 -0.15 3.97 0.40 0.11 0.33 117.98 125.78 1j8i s PHE 39 Ca 0.15 -1.28 -0.07 0.00 -0.60 0.00 0.00 56.93 55.12 1j8i s PHE 39 Cb -0.13 -2.07 -0.04 0.00 0.51 0.00 0.00 43.02 41.29 1j8i s PHE 39 CO 0.03 -0.66 0.11 0.42 0.70 0.00 0.00 175.22 175.82 1j8i s ILE 40 N 1.39 5.20 0.39 0.64 1.01 0.19 0.17 121.20 130.19 1j8i s ILE 40 Ca 0.03 0.10 0.06 0.00 0.00 0.00 0.00 60.65 60.85 1j8i s ILE 40 Cb -0.15 -3.30 0.00 0.00 0.01 0.00 0.00 42.46 39.02 1j8i s ILE 40 CO -0.05 0.53 0.54 0.42 0.00 0.00 0.00 174.94 176.38 1j8i s THR 41 N -0.33 3.58 0.12 2.92 -4.23 0.26 0.37 115.64 118.33 1j8i s THR 41 Ca 0.10 -0.95 -0.21 0.00 -1.18 0.00 0.00 61.69 59.45 1j8i s THR 41 Cb -0.12 -3.24 -0.06 0.00 1.34 0.00 0.00 72.50 70.42 1j8i s THR 41 CO 0.01 -0.10 1.71 0.11 -0.54 0.00 0.00 174.62 175.81 1j8i h LYS 42 N 0.72 -0.03 -0.11 3.99 1.79 -1.74 0.11 116.57 121.30 1j8i h LYS 42 Ca -0.43 0.00 0.03 0.00 -2.18 0.00 0.00 60.65 58.07 1j8i h LYS 42 Cb 1.27 0.01 -0.00 0.00 -1.58 0.00 0.00 32.23 31.92 1j8i h LYS 42 CO 0.50 -0.02 0.43 -0.09 -1.08 0.00 0.00 179.45 179.20 1j8i h ARG 43 N -0.03 0.00 0.00 3.15 2.43 -1.95 -3.43 114.38 114.54 1j8i h ARG 43 Ca 0.07 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.24 1j8i h ARG 43 Cb 0.13 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.68 1j8i h ARG 43 CO -0.15 0.00 0.00 0.41 -1.51 0.00 0.00 179.97 178.72 1j8i n GLY 44 N -1.31 1.10 3.67 2.80 0.00 0.38 -5.07 105.19 106.76 1j8i n GLY 44 Ca 0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 1j8i n GLY 44 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1j8i s LEU 45 N 0.00 4.18 -0.11 0.99 2.96 -1.24 -4.73 118.68 120.73 1j8i s LEU 45 Ca 0.00 1.41 -0.02 0.00 -0.22 0.00 0.00 54.13 55.30 1j8i s LEU 45 Cb 0.00 -3.49 -0.03 0.00 0.50 0.00 0.00 46.19 43.17 1j8i s LEU 45 CO 0.00 -0.52 -0.01 -1.59 -1.32 0.00 0.00 176.35 172.91 1j8i s LYS 46 N 2.46 3.18 0.34 1.98 -2.85 -1.26 0.91 119.74 124.49 1j8i s LYS 46 Ca 0.45 -0.45 0.04 0.00 -1.00 0.00 0.00 55.97 55.00 1j8i s LYS 46 Cb -0.17 -2.82 -0.04 0.00 -2.06 0.00 0.00 37.83 32.75 1j8i s LYS 46 CO 0.13 0.56 0.14 0.54 0.10 0.00 0.00 175.35 176.82 1j8i s VAL 47 N -0.49 0.48 0.16 1.79 0.11 0.13 -4.70 120.40 117.88 1j8i s VAL 47 Ca 0.08 -2.00 0.09 0.00 -2.93 0.00 0.00 61.98 57.23 1j8i s VAL 47 Cb -0.12 -2.50 -0.04 0.00 -1.53 0.00 0.00 36.38 32.19 1j8i s VAL 47 CO 0.02 0.00 -0.15 0.00 -3.33 0.00 0.00 175.10 171.64 1j8i s ALA 49 N -1.52 -1.00 0.07 0.00 0.00 0.31 -0.50 121.76 119.13 1j8i s ALA 49 Ca 0.22 0.29 -0.25 0.00 0.00 0.00 0.00 51.96 52.22 1j8i s ALA 49 Cb -0.09 0.35 -0.06 0.00 0.00 0.00 0.00 23.12 23.32 1j8i s ALA 49 CO 0.12 -0.46 0.76 -0.51 0.00 0.00 0.00 175.76 175.68 1j8i s ASP 50 N -2.02 7.24 0.00 0.00 1.01 -1.26 0.11 116.67 121.75 1j8i s ASP 50 Ca -0.05 1.48 0.19 0.00 0.71 0.00 0.00 52.55 54.88 1j8i s ASP 50 Cb -0.01 -2.47 1.13 0.00 1.01 0.00 0.00 42.92 42.58 1j8i s ASP 50 CO -0.03 0.06 1.57 -0.81 0.21 0.00 0.00 175.17 176.18 1j8i n PRO 51 N 2.55 0.75 0.07 8.23 -0.04 -1.26 -2.50 135.00 142.80 1j8i n PRO 51 Ca -0.03 0.00 0.13 0.00 -0.04 0.00 0.00 63.50 63.56 1j8i n PRO 51 Cb 0.50 -1.39 0.42 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 0.18 -2.72 0.54 -0.06 -1.26 -4.78 117.38 108.40 1j8i n GLN 52 Ca 0.14 0.13 -0.42 0.00 -2.00 0.00 0.00 57.00 54.85 1j8i n GLN 52 Cb 0.06 -1.69 -0.03 0.00 -4.06 0.00 0.00 30.24 24.52 1j8i n GLN 52 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1j8i s ALA 53 N -3.08 3.23 0.06 1.69 0.00 -1.04 -4.95 121.76 117.68 1j8i s ALA 53 Ca 0.11 0.48 -0.18 0.00 0.00 0.00 0.00 51.96 52.37 1j8i s ALA 53 Cb 0.14 -3.35 -0.12 0.00 0.00 0.00 0.00 23.12 19.79 1j8i s ALA 53 CO 0.60 -0.32 1.36 1.15 0.00 0.00 0.00 175.76 178.56 1j8i h THR 54 N 4.87 1.33 -0.60 0.00 2.02 -1.91 -1.50 112.91 117.13 1j8i h THR 54 Ca -0.38 -1.40 0.01 0.00 0.77 0.00 0.00 66.41 65.40 1j8i h THR 54 Cb 1.20 1.79 -0.03 0.00 -1.74 0.00 0.00 68.15 69.37 1j8i h THR 54 CO 0.78 0.43 0.39 4.11 0.37 0.00 0.00 175.52 181.60 1j8i h TRP 55 N 0.17 0.75 -0.27 3.16 5.08 -1.97 0.89 115.95 123.75 1j8i h TRP 55 Ca 0.03 0.02 0.03 0.00 1.08 0.00 0.00 58.89 60.05 1j8i h TRP 55 Cb 0.78 -0.25 -0.03 0.00 -3.00 0.00 0.00 29.16 26.66 1j8i h TRP 55 CO 0.08 0.47 0.09 0.28 -1.28 0.00 0.00 178.44 178.07 1j8i h VAL 56 N 0.80 0.92 -0.17 0.12 2.07 -1.88 0.40 116.25 118.50 1j8i h VAL 56 Ca 0.22 -0.07 -0.09 0.00 0.82 0.00 0.00 66.70 67.58 1j8i h VAL 56 Cb -0.08 0.70 -0.01 0.00 -1.52 0.00 0.00 31.29 30.37 1j8i h VAL 56 CO -0.05 0.04 -0.29 0.03 0.02 0.00 0.00 177.57 177.32 1j8i h ARG 57 N 0.20 0.32 -0.21 1.57 3.08 -0.56 0.28 114.38 119.07 1j8i h ARG 57 Ca 0.12 -0.12 -0.03 0.00 0.07 0.00 0.00 59.98 60.02 1j8i h ARG 57 Cb 0.10 -0.02 -0.01 0.00 0.08 0.00 0.00 29.97 30.12 1j8i h ARG 57 CO -0.13 0.59 0.03 0.22 -1.07 0.00 0.00 179.97 179.60 1j8i h ASP 58 N 0.29 0.34 -0.04 7.04 3.58 0.19 -1.05 116.42 126.77 1j8i h ASP 58 Ca 0.04 -0.27 -0.14 0.00 0.42 0.00 0.00 57.03 57.08 1j8i h ASP 58 Cb 0.66 -0.09 -0.01 0.00 1.72 0.00 0.00 39.33 41.61 1j8i h ASP 58 CO 0.05 0.53 -0.44 -0.37 -2.88 0.00 0.00 179.24 176.13 1j8i h VAL 59 N 0.14 1.30 -0.94 2.25 -1.51 -0.04 -2.83 116.25 114.63 1j8i h VAL 59 Ca 0.06 -1.62 0.05 0.00 -1.23 0.00 0.00 66.70 63.96 1j8i h VAL 59 Cb 0.34 1.60 -0.06 0.00 -2.13 0.00 0.00 31.29 31.04 1j8i h VAL 59 CO 0.01 0.51 0.61 0.58 -1.23 0.00 0.00 177.57 178.04 1j8i h VAL 60 N 0.46 1.12 -0.27 7.19 2.07 -0.21 1.51 116.25 128.13 1j8i h VAL 60 Ca 0.03 -0.39 0.01 0.00 0.82 0.00 0.00 66.70 67.18 1j8i h VAL 60 Cb 0.95 -0.12 -0.02 0.00 -1.52 0.00 0.00 31.29 30.57 1j8i h VAL 60 CO 0.08 0.21 0.15 -0.09 0.02 0.00 0.00 177.57 177.94 1j8i h ARG 61 N 1.15 0.29 -0.05 1.57 1.12 -0.95 -2.39 114.38 115.13 1j8i h ARG 61 Ca 0.39 -0.02 -0.19 0.00 -1.11 0.00 0.00 59.98 59.05 1j8i h ARG 61 Cb 0.07 -0.07 -0.01 0.00 -0.01 0.00 0.00 29.97 29.96 1j8i h ARG 61 CO -0.14 0.20 -0.78 1.03 -3.11 0.00 0.00 179.97 177.17 1j8i h SER 62 N 0.30 0.43 -0.90 -3.80 0.87 -1.22 -3.18 113.55 106.05 1j8i h SER 62 Ca 0.11 -0.30 0.22 0.00 -1.23 0.00 0.00 61.79 60.59 1j8i h SER 62 Cb 0.02 -0.13 -0.12 0.00 -0.44 0.00 0.00 62.40 61.73 1j8i h SER 62 CO -0.07 1.05 0.40 0.24 -0.53 0.00 0.00 176.83 177.93 1j8i h MET 63 N 0.23 0.41 -0.06 2.24 2.86 0.26 0.98 114.93 121.85 1j8i h MET 63 Ca -0.04 -0.02 -0.12 0.00 -2.06 0.00 0.00 59.70 57.46 1j8i h MET 63 Cb 1.36 -0.09 -0.01 0.00 0.06 0.00 0.00 31.60 32.92 1j8i h MET 63 CO 0.13 0.27 -0.51 0.22 1.06 0.00 0.00 176.91 178.08 1j8i h ASP 64 N 0.42 0.18 -0.06 1.22 3.58 -1.45 0.37 116.42 120.69 1j8i h ASP 64 Ca 0.56 -0.09 -0.02 0.00 0.42 0.00 0.00 57.03 57.90 1j8i h ASP 64 Cb 1.04 -0.05 -0.00 0.00 1.72 0.00 0.00 39.33 42.04 1j8i h ASP 64 CO -0.52 0.66 -0.04 -0.09 -2.88 0.00 0.00 179.24 176.38 1j8i h ARG 65 N 0.13 0.13 -0.05 0.28 2.43 0.69 1.46 114.38 119.45 1j8i h ARG 65 Ca 0.00 -0.06 -0.13 0.00 -0.81 0.00 0.00 59.98 58.98 1j8i h ARG 65 Cb 0.95 -0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.49 1j8i h ARG 65 CO 0.08 0.54 -0.57 1.57 -1.51 0.00 0.00 179.97 180.08 1j8i h LYS 66 N -0.29 0.16 -1.07 0.20 2.10 0.05 -3.13 116.57 114.59 1j8i h LYS 66 Ca 0.01 -0.10 -0.59 0.00 -2.00 0.00 0.00 60.65 57.97 1j8i h LYS 66 Cb 0.51 0.01 -0.40 0.00 -0.90 0.00 0.00 32.23 31.45 1j8i h LYS 66 CO 0.01 0.69 -0.49 0.45 -2.00 0.00 0.00 179.45 178.10 1j8i n SER 67 N -3.89 5.33 -0.02 7.07 2.88 0.13 -4.60 113.62 120.52 1j8i n SER 67 Ca -0.02 -3.75 -0.00 0.00 -1.33 0.00 0.00 58.87 53.77 1j8i n SER 67 Cb 0.59 -0.49 -0.00 0.00 -0.75 0.00 0.00 64.21 63.55 1j8i n SER 67 CO 0.00 0.00 0.00 -1.13 -1.23 0.00 0.00 175.04 172.68 1j8i h ASN 68 N 2.32 -0.02 -0.30 -3.46 -1.24 0.21 -3.44 115.58 109.66 1j8i h ASN 68 Ca 0.39 0.00 -0.24 0.00 0.71 0.00 0.00 56.30 57.16 1j8i h ASN 68 Cb 1.19 0.01 -0.25 0.00 0.73 0.00 0.00 38.32 39.99 1j8i h ASN 68 CO 0.92 0.29 -0.66 0.41 -1.29 0.00 0.00 177.43 177.10 1j8i n THR 69 N -3.78 0.47 -0.41 -3.57 -1.04 -1.26 -4.99 114.28 99.70 1j8i n THR 69 Ca -0.00 -1.97 -0.09 0.00 -2.04 0.00 0.00 64.05 59.94 1j8i n THR 69 Cb 0.01 0.99 -0.08 0.00 -1.82 0.00 0.00 70.33 69.44 1j8i n THR 69 CO 0.00 0.00 0.00 0.08 -0.64 0.00 0.00 175.07 174.51 1j8i h ARG 70 N 2.05 -0.00 0.00 -2.82 -0.00 -1.86 -3.42 114.38 108.32 1j8i h ARG 70 Ca -0.26 0.00 0.00 0.00 -0.00 0.00 0.00 59.98 59.72 1j8i h ARG 70 Cb 1.27 0.00 0.00 0.00 -0.00 0.00 0.00 29.97 31.24 1j8i h ARG 70 CO 0.07 -0.00 0.00 -1.71 -0.00 0.00 0.00 179.97 178.32 1j8i n ASN 71 N -5.29 0.00 0.04 0.08 5.15 -1.26 -3.67 115.26 110.31 1j8i n ASN 71 Ca 0.03 0.00 -0.02 0.00 -0.60 0.00 0.00 54.58 53.99 1j8i n ASN 71 Cb 0.28 0.00 -0.01 0.00 -0.53 0.00 0.00 39.78 39.52 1j8i n ASN 71 CO 0.00 0.00 0.00 0.78 1.40 0.00 0.00 177.26 179.44 1j8i h ASN 72 N 0.00 -0.10 -3.74 1.20 2.35 -2.05 -3.50 115.58 109.74 1j8i h ASN 72 Ca 0.00 0.00 0.17 0.00 -0.55 0.00 0.00 56.30 55.93 1j8i h ASN 72 Cb 0.00 0.03 -0.07 0.00 0.05 0.00 0.00 38.32 38.33 1j8i h ASN 72 CO 0.00 0.05 -0.41 0.23 -1.65 0.00 0.00 177.43 175.65 1j8i n MET 73 N -2.98 -1.45 -4.26 0.81 2.81 -1.24 -5.03 117.12 105.78 1j8i n MET 73 Ca -0.01 1.07 -0.14 0.00 -1.81 0.00 0.00 57.70 56.81 1j8i n MET 73 Cb 0.05 -1.74 -0.10 0.00 -0.71 0.00 0.00 33.22 30.72 1j8i n MET 73 CO 0.00 0.00 0.00 0.96 1.51 0.00 0.00 175.97 178.44 1j8i s ILE 74 N -2.49 0.34 -0.47 2.02 -5.25 -1.26 -5.10 121.20 108.98 1j8i s ILE 74 Ca 0.00 -1.99 0.06 0.00 -0.99 0.00 0.00 60.65 57.73 1j8i s ILE 74 Cb 0.00 -2.50 0.27 0.00 2.95 0.00 0.00 42.46 43.18 1j8i s ILE 74 CO 0.00 -0.07 0.92 0.00 -1.79 0.00 0.00 174.94 174.00 1j8i n GLN 75 N -0.35 0.85 -1.62 0.37 6.02 -1.26 -5.12 117.38 116.27 1j8i n GLN 75 Ca -0.00 -1.98 -0.53 0.00 -0.01 0.00 0.00 57.00 54.47 1j8i n GLN 75 Cb 0.66 -1.33 -0.06 0.00 1.02 0.00 0.00 30.24 30.52 1j8i n GLN 75 CO 0.00 0.00 0.00 2.41 -1.01 0.00 0.00 177.06 178.46 1j8i n THR 76 N 1.20 0.08 -4.05 5.09 -1.04 -1.26 -4.95 114.28 109.35 1j8i n THR 76 Ca 0.10 -0.01 -0.31 0.00 -2.04 0.00 0.00 64.05 61.78 1j8i n THR 76 Cb 0.64 -0.93 -0.16 0.00 -1.82 0.00 0.00 70.33 68.06 1j8i n THR 76 CO 0.00 0.00 0.00 -0.75 -0.64 0.00 0.00 175.07 173.68 1j8i s LYS 77 N 1.29 2.48 0.92 -2.82 2.20 -1.26 -5.13 119.74 117.42 1j8i s LYS 77 Ca 0.88 -0.65 -0.13 0.00 -0.36 0.00 0.00 55.97 55.71 1j8i s LYS 77 Cb -0.98 -2.26 0.15 0.00 -1.51 0.00 0.00 37.83 33.23 1j8i s LYS 77 CO 0.52 -0.24 1.14 -1.25 -0.36 0.00 0.00 175.35 175.16 1j8i s PRO 78 N 1.42 1.03 0.26 4.03 0.04 -1.26 -5.07 135.00 135.44 1j8i s PRO 78 Ca 0.05 0.25 0.06 0.00 0.04 0.00 0.00 61.00 61.39 1j8i s PRO 78 Cb -0.13 -1.83 -0.03 0.00 0.04 0.00 0.00 34.50 32.55 1j8i s PRO 78 CO -0.11 -2.27 0.33 0.99 0.04 0.00 0.00 177.00 175.98 1j8i s THR 79 N -3.29 4.89 0.00 1.26 2.01 -1.26 -5.11 115.64 114.14 1j8i s THR 79 Ca 0.64 -1.10 0.00 0.00 0.31 0.00 0.00 61.69 61.54 1j8i s THR 79 Cb -0.14 -3.68 0.00 0.00 0.01 0.00 0.00 72.50 68.69 1j8i s THR 79 CO 0.53 -0.31 0.00 0.61 -0.69 0.00 0.00 174.62 174.76 1j8i n GLY 80 N -1.38 1.92 3.42 4.40 0.00 -1.26 -5.10 105.19 107.18 1j8i n GLY 80 Ca -0.08 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.81 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 0.02 0.00 0.05 2.61 2.01 -1.26 -5.18 115.64 113.90 1j8i s THR 81 Ca 0.00 -1.71 0.02 0.00 0.31 0.00 0.00 61.69 60.32 1j8i s THR 81 Cb 0.00 -2.51 -0.03 0.00 0.01 0.00 0.00 72.50 69.97 1j8i s THR 81 CO 0.00 0.00 -0.08 -1.58 -0.69 0.00 0.00 174.62 172.27 1j8i s GLN 82 N -3.51 0.61 0.14 4.92 0.74 -1.26 -5.16 119.66 116.13 1j8i s GLN 82 Ca 0.32 -0.88 -0.11 0.00 0.05 0.00 0.00 55.36 54.75 1j8i s GLN 82 Cb 0.01 -0.33 0.00 0.00 1.10 0.00 0.00 33.01 33.80 1j8i s GLN 82 CO 0.18 0.05 0.30 -1.14 -0.55 0.00 0.00 175.29 174.12 1j8i s GLN 83 N -1.98 1.06 -0.12 1.67 2.00 -1.26 -5.18 119.66 115.85 1j8i s GLN 83 Ca -0.06 -0.99 -0.32 0.00 -2.00 0.00 0.00 55.36 52.00 1j8i s GLN 83 Cb -0.07 0.40 0.13 0.00 0.80 0.00 0.00 33.01 34.26 1j8i s GLN 83 CO -0.00 -0.39 1.07 -1.54 -0.50 0.00 0.00 175.29 173.93 1j8i s SER 84 N -2.89 -0.25 0.00 6.67 1.04 -1.26 -5.19 113.70 111.82 1j8i s SER 84 Ca 0.10 0.07 0.00 0.00 0.48 0.00 0.00 55.95 56.60 1j8i s SER 84 Cb 0.03 0.25 0.00 0.00 0.10 0.00 0.00 66.02 66.40 1j8i s SER 84 CO -0.06 -0.38 0.00 1.07 0.98 0.00 0.00 173.24 174.85 1j8i n THR 85 N 0.03 0.00 0.00 2.02 5.66 -1.26 -5.19 114.28 115.54 1j8i n THR 85 Ca -0.05 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 60.95 1j8i n THR 85 Cb 0.59 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.37 1j8i n THR 85 CO 0.00 0.00 0.00 -3.20 -3.05 0.00 0.00 175.07 168.82 1j8i n ASN 86 N -0.70 0.00 -4.45 1.09 5.15 -1.26 -5.18 115.26 109.91 1j8i n ASN 86 Ca 0.00 0.00 -0.22 0.00 -0.60 0.00 0.00 54.58 53.76 1j8i n ASN 86 Cb 0.00 0.00 -0.11 0.00 -0.53 0.00 0.00 39.78 39.14 1j8i n ASN 86 CO 0.00 0.00 0.00 0.42 1.40 0.00 0.00 177.26 179.08 1j8i s THR 87 N -2.00 1.36 -0.30 -0.44 -4.23 -1.26 -5.13 115.64 103.64 1j8i s THR 87 Ca 0.00 -2.03 -0.09 0.00 -1.18 0.00 0.00 61.69 58.38 1j8i s THR 87 Cb 0.00 -2.68 0.19 0.00 1.34 0.00 0.00 72.50 71.35 1j8i s THR 87 CO 0.00 -0.11 0.99 0.00 -0.54 0.00 0.00 174.62 174.96 1j8i s ALA 88 N -3.19 -3.81 -0.09 3.99 0.00 -1.26 -5.15 121.76 112.25 1j8i s ALA 88 Ca 0.34 1.32 -0.04 0.00 0.00 0.00 0.00 51.96 53.59 1j8i s ALA 88 Cb 0.07 -2.79 0.05 0.00 0.00 0.00 0.00 23.12 20.46 1j8i s ALA 88 CO 0.14 -2.04 0.18 0.54 0.00 0.00 0.00 175.76 174.59 1j8i s VAL 89 N 2.94 -0.29 0.13 0.00 0.11 -1.26 -5.15 120.40 116.88 1j8i s VAL 89 Ca 0.24 0.33 0.07 0.00 -2.93 0.00 0.00 61.98 59.70 1j8i s VAL 89 Cb -0.03 -0.33 -0.04 0.00 -1.53 0.00 0.00 36.38 34.45 1j8i s VAL 89 CO -0.23 0.14 -0.16 -0.89 -3.33 0.00 0.00 175.10 170.63 1j8i s THR 90 N 2.28 1.52 -0.17 5.04 2.01 -1.26 -5.14 115.64 119.93 1j8i s THR 90 Ca 0.02 -1.75 -0.06 0.00 0.31 0.00 0.00 61.69 60.21 1j8i s THR 90 Cb -0.12 -1.62 -0.04 0.00 0.01 0.00 0.00 72.50 70.74 1j8i s THR 90 CO -0.06 -0.33 0.04 -0.22 -0.69 0.00 0.00 174.62 173.36 1j8i s LEU 91 N -2.43 3.73 0.56 4.42 2.96 -1.26 -5.09 118.68 121.57 1j8i s LEU 91 Ca 0.10 0.07 -0.16 0.00 -0.22 0.00 0.00 54.13 53.93 1j8i s LEU 91 Cb -0.06 -1.93 -0.05 0.00 0.50 0.00 0.00 46.19 44.65 1j8i s LEU 91 CO 0.04 0.20 1.03 0.28 -1.32 0.00 0.00 176.35 176.58 1j8i s THR 92 N 0.19 4.17 0.00 3.68 -1.32 -1.26 -5.37 115.64 115.72 1j8i s THR 92 Ca 0.03 1.01 0.00 0.00 -1.21 0.00 0.00 61.69 61.52 1j8i s THR 92 Cb -0.12 -3.55 0.00 0.00 -1.51 0.00 0.00 72.50 67.31 1j8i s THR 92 CO 0.01 -0.63 0.00 0.61 -2.21 0.00 0.00 174.62 172.40