#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 4.02 3.92 7.55 0.00 -1.26 -5.19 105.19 114.23 1j8i n GLY 2 Ca 0.00 -1.02 -0.00 0.00 0.00 0.00 0.00 46.02 45.00 1j8i n GLY 2 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1j8i s SER 3 N 0.00 0.00 0.36 1.61 0.01 -1.26 -5.16 113.70 109.26 1j8i s SER 3 Ca 0.00 -0.41 -0.16 0.00 1.31 0.00 0.00 55.95 56.69 1j8i s SER 3 Cb 0.00 0.31 -0.09 0.00 0.21 0.00 0.00 66.02 66.45 1j8i s SER 3 CO 0.00 -0.61 0.80 -1.61 0.41 0.00 0.00 173.24 172.22 1j8i s GLU 4 N -2.12 4.03 -0.05 12.44 2.02 -1.26 -5.08 118.70 128.68 1j8i s GLU 4 Ca 0.25 0.76 -0.09 0.00 0.02 0.00 0.00 54.97 55.91 1j8i s GLU 4 Cb -0.01 -2.36 0.02 0.00 0.10 0.00 0.00 34.13 31.88 1j8i s GLU 4 CO 0.02 0.08 0.22 0.08 0.02 0.00 0.00 175.26 175.68 1j8i s VAL 5 N -2.09 0.04 0.00 2.63 1.01 -1.26 -4.55 120.40 116.18 1j8i s VAL 5 Ca 0.56 -0.29 0.00 0.00 0.00 0.00 0.00 61.98 62.25 1j8i s VAL 5 Cb -0.10 -0.41 0.00 0.00 0.00 0.00 0.00 36.38 35.87 1j8i s VAL 5 CO 0.18 -0.16 0.00 -0.24 0.00 0.00 0.00 175.10 174.88 1j8i n SER 6 N 2.21 0.00 0.00 3.32 2.88 -1.26 -4.63 113.62 116.13 1j8i n SER 6 Ca -0.17 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.37 1j8i n SER 6 Cb 0.57 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 64.03 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 0.00 2.81 0.00 -3.46 8.00 -1.26 -4.52 116.55 118.11 1j8i n ASP 7 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.50 1j8i n ASP 7 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.10 1j8i n ASP 7 CO 0.00 0.00 0.00 2.29 -0.39 0.00 0.00 177.20 179.10 1j8i n LYS 8 N -2.63 0.00 0.27 -1.24 2.85 -1.26 -2.67 118.16 113.48 1j8i n LYS 8 Ca 0.00 0.00 -0.16 0.00 -1.05 0.00 0.00 58.31 57.10 1j8i n LYS 8 Cb 0.49 0.00 -0.08 0.00 -0.65 0.00 0.00 35.03 34.79 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 -0.63 0.00 -1.58 1.12 -1.99 -3.43 114.38 107.88 1j8i h ARG 9 Ca 0.00 0.04 0.00 0.00 -1.11 0.00 0.00 59.98 58.91 1j8i h ARG 9 Cb 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 29.97 30.10 1j8i h ARG 9 CO 0.00 -0.42 0.00 2.41 -3.11 0.00 0.00 179.97 178.85 1j8i n THR 10 N -5.38 0.00 -3.02 0.20 -1.04 -1.18 -5.11 114.28 98.75 1j8i n THR 10 Ca -0.12 0.08 0.00 0.00 -2.04 0.00 0.00 64.05 61.98 1j8i n THR 10 Cb 0.28 -0.91 0.00 0.00 -1.82 0.00 0.00 70.33 67.88 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 0.21 0.00 -2.92 0.00 0.31 -1.26 -4.91 118.33 109.77 1j8i n VAL 12 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 1j8i n VAL 12 Cb 0.00 -0.83 0.00 0.00 -0.91 0.00 0.00 33.84 32.10 1j8i n VAL 12 CO 0.00 0.00 0.00 -1.54 -1.32 0.00 0.00 176.83 173.97 1j8i n SER 13 N -1.04 0.93 -4.15 4.52 3.41 -1.26 -5.02 113.62 111.00 1j8i n SER 13 Ca 0.00 -0.45 -0.35 0.00 -0.26 0.00 0.00 58.87 57.81 1j8i n SER 13 Cb 0.00 0.00 -0.13 0.00 -0.26 0.00 0.00 64.21 63.82 1j8i n SER 13 CO 0.00 0.00 0.00 -1.48 -0.16 0.00 0.00 175.04 173.40 1j8i s LEU 14 N 0.00 4.29 0.00 1.04 0.05 -1.26 -3.71 118.68 119.09 1j8i s LEU 14 Ca 0.00 -1.50 0.00 0.00 0.05 0.00 0.00 54.13 52.68 1j8i s LEU 14 Cb 0.00 -1.74 0.00 0.00 -2.05 0.00 0.00 46.19 42.40 1j8i s LEU 14 CO 0.00 -0.34 0.00 0.41 -0.55 0.00 0.00 176.35 175.87 1j8i n THR 15 N 4.60 0.00 -0.09 5.48 -1.04 0.21 -4.59 114.28 118.84 1j8i n THR 15 Ca -0.09 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.92 1j8i n THR 15 Cb 0.43 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.94 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 -3.30 12.58 5.66 -1.26 -4.92 114.28 123.05 1j8i n THR 16 Ca 0.00 0.00 -0.08 0.00 -3.05 0.00 0.00 64.05 60.92 1j8i n THR 16 Cb 0.00 0.00 -0.06 0.00 -1.55 0.00 0.00 70.33 68.72 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 -0.18 0.42 -0.30 1.09 -2.07 -1.26 -5.12 119.66 112.24 1j8i s GLN 17 Ca 0.00 0.17 -0.27 0.00 -1.82 0.00 0.00 55.36 53.44 1j8i s GLN 17 Cb 0.00 -0.28 0.01 0.00 -1.09 0.00 0.00 33.01 31.65 1j8i s GLN 17 CO 0.00 -1.02 0.99 0.50 -1.32 0.00 0.00 175.29 174.44 1j8i s ARG 18 N 2.56 4.06 0.27 9.60 3.52 -1.26 -5.03 118.95 132.67 1j8i s ARG 18 Ca 0.10 0.97 0.11 0.00 -0.13 0.00 0.00 55.73 56.77 1j8i s ARG 18 Cb -0.12 -3.72 -0.05 0.00 -1.56 0.00 0.00 34.95 29.50 1j8i s ARG 18 CO -0.29 -0.81 -0.08 -0.48 -0.81 0.00 0.00 175.30 172.83 1j8i s LEU 19 N 3.40 2.95 0.19 -0.88 2.34 -1.26 -5.11 118.68 120.32 1j8i s LEU 19 Ca 0.42 -0.80 -0.30 0.00 0.06 0.00 0.00 54.13 53.50 1j8i s LEU 19 Cb -0.13 -1.46 -0.08 0.00 -0.56 0.00 0.00 46.19 43.96 1j8i s LEU 19 CO 0.13 0.01 1.11 -2.16 -1.06 0.00 0.00 176.35 174.39 1j8i s PRO 20 N -3.61 4.59 0.41 1.48 0.04 -1.26 -4.91 135.00 131.73 1j8i s PRO 20 Ca 0.31 1.75 0.17 0.00 0.04 0.00 0.00 61.00 63.27 1j8i s PRO 20 Cb -0.06 -3.26 1.06 0.00 0.04 0.00 0.00 34.50 32.29 1j8i s PRO 20 CO 0.18 0.08 1.83 -0.24 0.04 0.00 0.00 177.00 178.89 1j8i h VAL 21 N 3.63 0.65 -0.64 -0.36 3.04 -1.95 0.68 116.25 121.29 1j8i h VAL 21 Ca -0.45 -0.15 0.04 0.00 -1.01 0.00 0.00 66.70 65.14 1j8i h VAL 21 Cb 1.21 0.18 -0.04 0.00 -2.01 0.00 0.00 31.29 30.64 1j8i h VAL 21 CO 0.72 0.08 0.43 -1.28 -1.01 0.00 0.00 177.57 176.50 1j8i h SER 22 N 0.43 0.62 1.41 3.17 0.87 -2.00 0.14 113.55 118.20 1j8i h SER 22 Ca 0.50 -0.00 -0.03 0.00 -1.23 0.00 0.00 61.79 61.03 1j8i h SER 22 Cb 1.23 -0.14 -0.00 0.00 -0.44 0.00 0.00 62.40 63.04 1j8i h SER 22 CO -0.21 0.42 -0.14 -0.09 -0.53 0.00 0.00 176.83 176.28 1j8i h ARG 23 N 0.72 0.00 -6.58 2.24 9.65 -0.02 -3.44 114.38 116.94 1j8i h ARG 23 Ca 0.27 0.00 -0.52 0.00 -1.10 0.00 0.00 59.98 58.63 1j8i h ARG 23 Cb 0.15 0.00 -0.03 0.00 -1.39 0.00 0.00 29.97 28.70 1j8i h ARG 23 CO -0.08 0.14 0.01 0.42 2.80 0.00 0.00 179.97 183.26 1j8i s ILE 24 N -3.39 4.77 0.00 1.20 1.01 0.50 -2.91 121.20 122.40 1j8i s ILE 24 Ca 0.03 0.79 0.00 0.00 0.00 0.00 0.00 60.65 61.48 1j8i s ILE 24 Cb 0.08 -3.64 0.00 0.00 0.01 0.00 0.00 42.46 38.91 1j8i s ILE 24 CO 0.64 -0.08 0.00 1.17 0.00 0.00 0.00 174.94 176.67 1j8i n LYS 25 N -0.11 0.00 -4.36 2.79 0.00 0.20 -4.75 118.16 111.93 1j8i n LYS 25 Ca 0.01 0.00 -0.18 0.00 0.00 0.00 0.00 58.31 58.14 1j8i n LYS 25 Cb 0.53 -0.29 -0.10 0.00 0.00 0.00 0.00 35.03 35.16 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 -0.86 0.89 0.05 3.15 -1.32 -0.76 -4.45 115.64 112.34 1j8i s THR 26 Ca 0.00 -2.01 -0.06 0.00 -1.21 0.00 0.00 61.69 58.41 1j8i s THR 26 Cb 0.00 -2.61 -0.01 0.00 -1.51 0.00 0.00 72.50 68.37 1j8i s THR 26 CO 0.00 -0.09 0.10 -0.72 -2.21 0.00 0.00 174.62 171.70 1j8i s TYR 27 N -3.52 0.22 -0.08 9.09 1.13 -1.26 0.16 117.35 123.09 1j8i s TYR 27 Ca 0.35 -0.56 -0.01 0.00 -1.41 0.00 0.00 57.07 55.45 1j8i s TYR 27 Cb 0.08 -0.15 0.03 0.00 -1.10 0.00 0.00 41.96 40.81 1j8i s TYR 27 CO 0.13 -0.40 -0.04 0.99 -2.51 0.00 0.00 175.55 173.72 1j8i s THR 28 N -2.93 0.67 -0.14 -3.49 2.01 0.19 -4.92 115.64 107.04 1j8i s THR 28 Ca -0.02 -0.09 -0.07 0.00 0.31 0.00 0.00 61.69 61.82 1j8i s THR 28 Cb 0.01 -0.75 -0.04 0.00 0.01 0.00 0.00 72.50 71.72 1j8i s THR 28 CO -0.06 0.30 0.12 -0.63 -0.69 0.00 0.00 174.62 173.66 1j8i s ILE 29 N 1.68 5.34 0.26 1.82 1.01 -1.26 0.17 121.20 130.22 1j8i s ILE 29 Ca 0.02 0.15 0.07 0.00 0.00 0.00 0.00 60.65 60.89 1j8i s ILE 29 Cb -0.13 -3.35 -0.04 0.00 0.01 0.00 0.00 42.46 38.96 1j8i s ILE 29 CO -0.05 0.57 0.17 0.42 0.00 0.00 0.00 174.94 176.05 1j8i s THR 30 N -0.63 4.20 -0.00 2.92 -4.23 -0.13 -4.97 115.64 112.79 1j8i s THR 30 Ca 0.13 -1.49 0.01 0.00 -1.18 0.00 0.00 61.69 59.16 1j8i s THR 30 Cb -0.12 -3.29 -0.01 0.00 1.34 0.00 0.00 72.50 70.42 1j8i s THR 30 CO 0.02 -0.34 0.02 -0.62 -0.54 0.00 0.00 174.62 173.16 1j8i n GLU 31 N -1.15 0.14 -0.30 3.99 4.71 -1.26 -3.64 120.64 123.14 1j8i n GLU 31 Ca -0.07 -0.01 -0.09 0.00 -0.01 0.00 0.00 57.16 56.98 1j8i n GLU 31 Cb 0.58 -1.02 0.08 0.00 -1.01 0.00 0.00 31.44 30.07 1j8i n GLU 31 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1j8i n GLY 32 N 2.48 -2.68 0.68 0.62 0.00 -1.26 -4.38 105.19 100.65 1j8i n GLY 32 Ca -0.00 -1.44 0.50 0.00 0.00 0.00 0.00 46.02 45.08 1j8i n GLY 32 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1j8i n SER 33 N -3.61 0.00 0.24 1.61 7.64 -1.26 0.17 113.62 118.41 1j8i n SER 33 Ca 0.05 0.95 -0.15 0.00 1.01 0.00 0.00 58.87 60.73 1j8i n SER 33 Cb 0.18 -0.46 -0.08 0.00 -1.01 0.00 0.00 64.21 62.84 1j8i n SER 33 CO 0.00 0.00 0.00 -0.07 -3.01 0.00 0.00 175.04 171.96 1j8i h LEU 34 N 0.00 -0.50 -2.70 -3.43 3.38 -1.93 -3.46 115.31 106.67 1j8i h LEU 34 Ca 0.88 -0.07 -0.55 0.00 0.09 0.00 0.00 57.88 58.23 1j8i h LEU 34 Cb 3.63 0.13 -0.13 0.00 0.09 0.00 0.00 40.66 44.38 1j8i h LEU 34 CO -0.01 -0.21 -0.87 -1.14 0.09 0.00 0.00 178.44 176.29 1j8i n ARG 35 N -5.27 -0.72 -4.13 1.13 0.63 0.45 -4.91 116.66 103.83 1j8i n ARG 35 Ca -0.11 0.05 -0.11 0.00 -0.92 0.00 0.00 57.85 56.76 1j8i n ARG 35 Cb 0.29 -2.79 -0.11 0.00 0.45 0.00 0.00 32.46 30.30 1j8i n ARG 35 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1j8i s ALA 36 N -4.05 0.81 -0.20 5.13 0.00 -1.24 -4.75 121.76 117.46 1j8i s ALA 36 Ca 0.15 -1.13 -0.14 0.00 0.00 0.00 0.00 51.96 50.85 1j8i s ALA 36 Cb -0.08 0.12 -0.04 0.00 0.00 0.00 0.00 23.12 23.11 1j8i s ALA 36 CO 0.88 -0.16 0.29 0.14 0.00 0.00 0.00 175.76 176.91 1j8i s VAL 37 N -2.80 5.28 -0.18 0.00 -7.23 -0.01 -0.96 120.40 114.50 1j8i s VAL 37 Ca 0.03 0.51 -0.11 0.00 -1.81 0.00 0.00 61.98 60.60 1j8i s VAL 37 Cb -0.00 -3.63 -0.05 0.00 0.56 0.00 0.00 36.38 33.26 1j8i s VAL 37 CO -0.03 0.33 0.18 -0.63 -0.31 0.00 0.00 175.10 174.64 1j8i s ILE 38 N 0.92 5.38 -0.26 -0.62 -1.09 0.45 0.88 121.20 126.86 1j8i s ILE 38 Ca 0.15 0.31 -0.05 0.00 -2.23 0.00 0.00 60.65 58.83 1j8i s ILE 38 Cb -0.14 -3.52 0.01 0.00 -1.58 0.00 0.00 42.46 37.23 1j8i s ILE 38 CO 0.05 0.43 0.01 -0.36 -1.23 0.00 0.00 174.94 173.85 1j8i s PHE 39 N 0.35 3.07 -0.17 3.97 0.40 0.44 0.55 117.98 126.59 1j8i s PHE 39 Ca 0.11 -1.05 -0.07 0.00 -0.60 0.00 0.00 56.93 55.32 1j8i s PHE 39 Cb -0.12 -2.17 -0.04 0.00 0.51 0.00 0.00 43.02 41.21 1j8i s PHE 39 CO 0.00 -0.58 0.05 0.42 0.70 0.00 0.00 175.22 175.81 1j8i s ILE 40 N 1.46 4.72 0.39 0.64 1.01 0.42 0.17 121.20 130.01 1j8i s ILE 40 Ca 0.03 -0.06 0.06 0.00 0.00 0.00 0.00 60.65 60.68 1j8i s ILE 40 Cb -0.16 -3.12 0.00 0.00 0.01 0.00 0.00 42.46 39.19 1j8i s ILE 40 CO -0.01 0.47 0.54 0.42 0.00 0.00 0.00 174.94 176.37 1j8i s THR 41 N 0.28 3.60 0.39 2.92 -4.23 -0.44 0.58 115.64 118.73 1j8i s THR 41 Ca 0.03 -0.94 0.06 0.00 -1.18 0.00 0.00 61.69 59.66 1j8i s THR 41 Cb -0.12 -3.24 0.25 0.00 1.34 0.00 0.00 72.50 70.73 1j8i s THR 41 CO 0.00 -0.10 2.03 0.11 -0.54 0.00 0.00 174.62 176.12 1j8i h LYS 42 N 0.71 0.61 0.00 3.99 1.57 -1.82 0.73 116.57 122.36 1j8i h LYS 42 Ca -0.43 -0.05 -0.01 0.00 -1.87 0.00 0.00 60.65 58.29 1j8i h LYS 42 Cb 1.27 -0.13 -0.00 0.00 0.08 0.00 0.00 32.23 33.44 1j8i h LYS 42 CO 0.50 0.43 -0.04 -0.09 -0.57 0.00 0.00 179.45 179.68 1j8i h ARG 43 N 0.62 0.00 0.00 3.15 2.43 -1.94 -3.45 114.38 115.19 1j8i h ARG 43 Ca 0.16 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.33 1j8i h ARG 43 Cb -0.03 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.52 1j8i h ARG 43 CO -0.03 0.04 0.00 0.41 -1.51 0.00 0.00 179.97 178.88 1j8i n GLY 44 N -0.97 0.61 3.64 2.80 0.00 0.25 -5.06 105.19 106.46 1j8i n GLY 44 Ca -0.02 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.57 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 3.94 -0.12 0.99 1.02 -1.26 -4.76 118.68 118.50 1j8i s LEU 45 Ca 0.00 1.02 -0.04 0.00 0.02 0.00 0.00 54.13 55.12 1j8i s LEU 45 Cb 0.00 -3.51 -0.04 0.00 0.02 0.00 0.00 46.19 42.66 1j8i s LEU 45 CO 0.00 -0.87 0.04 -1.59 0.02 0.00 0.00 176.35 173.95 1j8i s LYS 46 N 3.62 3.38 0.26 1.70 -2.85 -1.26 -1.33 119.74 123.26 1j8i s LYS 46 Ca 0.45 -0.34 0.02 0.00 -1.00 0.00 0.00 55.97 55.10 1j8i s LYS 46 Cb -0.12 -2.99 -0.05 0.00 -2.06 0.00 0.00 37.83 32.60 1j8i s LYS 46 CO 0.15 0.58 0.06 0.54 0.10 0.00 0.00 175.35 176.78 1j8i s VAL 47 N -0.50 0.79 0.21 1.79 0.11 0.13 -4.50 120.40 118.42 1j8i s VAL 47 Ca 0.10 -2.00 0.07 0.00 -2.93 0.00 0.00 61.98 57.21 1j8i s VAL 47 Cb -0.12 -2.57 -0.04 0.00 -1.53 0.00 0.00 36.38 32.12 1j8i s VAL 47 CO 0.02 -0.10 0.09 0.00 -3.33 0.00 0.00 175.10 171.78 1j8i s ALA 49 N -1.93 -1.03 -0.04 0.00 0.00 0.25 0.64 121.76 119.65 1j8i s ALA 49 Ca 0.30 0.29 -0.25 0.00 0.00 0.00 0.00 51.96 52.30 1j8i s ALA 49 Cb -0.09 0.41 -0.04 0.00 0.00 0.00 0.00 23.12 23.40 1j8i s ALA 49 CO 0.22 -0.49 0.76 -0.51 0.00 0.00 0.00 175.76 175.74 1j8i s ASP 50 N -2.13 7.09 0.00 0.00 1.11 -1.26 -0.83 116.67 120.66 1j8i s ASP 50 Ca -0.04 1.32 0.21 0.00 0.18 0.00 0.00 52.55 54.22 1j8i s ASP 50 Cb -0.00 -2.45 1.24 0.00 1.07 0.00 0.00 42.92 42.78 1j8i s ASP 50 CO -0.04 -0.12 1.66 -0.81 1.18 0.00 0.00 175.17 177.04 1j8i n PRO 51 N 3.64 0.75 0.12 8.23 -0.04 -1.26 -2.44 135.00 144.00 1j8i n PRO 51 Ca -0.00 0.00 0.12 0.00 -0.04 0.00 0.00 63.50 63.58 1j8i n PRO 51 Cb 0.51 -1.44 0.27 0.00 -0.04 0.00 0.00 33.50 32.80 1j8i n PRO 51 CO 0.00 0.00 0.00 0.37 -0.04 0.00 0.00 175.50 175.83 1j8i h GLN 52 N 0.00 0.00 -6.49 0.54 -0.00 -1.97 -3.45 115.11 103.74 1j8i h GLN 52 Ca 0.00 0.00 -0.53 0.00 -0.00 0.00 0.00 58.65 58.12 1j8i h GLN 52 Cb 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 27.48 27.46 1j8i h GLN 52 CO 0.00 0.00 0.38 0.00 0.00 0.00 0.00 178.83 179.21 1j8i s ALA 53 N -3.16 3.22 0.10 3.38 0.00 -1.02 -4.95 121.76 119.33 1j8i s ALA 53 Ca 0.08 0.59 -0.15 0.00 0.00 0.00 0.00 51.96 52.48 1j8i s ALA 53 Cb 0.11 -3.32 -0.09 0.00 0.00 0.00 0.00 23.12 19.82 1j8i s ALA 53 CO 0.66 -0.16 1.42 1.15 0.00 0.00 0.00 175.76 178.82 1j8i h THR 54 N 4.43 1.30 -0.61 0.00 2.02 -1.90 -1.74 112.91 116.41 1j8i h THR 54 Ca -0.42 -1.46 0.01 0.00 0.77 0.00 0.00 66.41 65.31 1j8i h THR 54 Cb 1.22 1.60 -0.03 0.00 -1.74 0.00 0.00 68.15 69.19 1j8i h THR 54 CO 0.74 0.47 0.40 4.11 0.37 0.00 0.00 175.52 181.61 1j8i h TRP 55 N 0.44 0.76 -0.21 3.16 5.08 -1.97 1.28 115.95 124.49 1j8i h TRP 55 Ca 0.04 0.02 0.02 0.00 1.08 0.00 0.00 58.89 60.06 1j8i h TRP 55 Cb 0.87 -0.25 -0.02 0.00 -3.00 0.00 0.00 29.16 26.75 1j8i h TRP 55 CO 0.07 0.47 0.06 0.28 -1.28 0.00 0.00 178.44 178.04 1j8i h VAL 56 N 0.81 0.93 -0.17 0.12 2.07 -1.85 0.37 116.25 118.53 1j8i h VAL 56 Ca 0.23 -0.05 -0.10 0.00 0.82 0.00 0.00 66.70 67.59 1j8i h VAL 56 Cb -0.07 0.76 -0.01 0.00 -1.52 0.00 0.00 31.29 30.45 1j8i h VAL 56 CO -0.06 0.03 -0.34 0.03 0.02 0.00 0.00 177.57 177.25 1j8i h ARG 57 N 0.16 0.36 -0.26 1.57 3.08 -0.61 0.14 114.38 118.81 1j8i h ARG 57 Ca 0.09 -0.15 -0.02 0.00 0.07 0.00 0.00 59.98 59.97 1j8i h ARG 57 Cb 0.07 -0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.10 1j8i h ARG 57 CO -0.11 0.66 0.08 0.22 -1.07 0.00 0.00 179.97 179.75 1j8i h ASP 58 N 0.31 0.39 -0.09 7.04 3.58 0.25 -0.26 116.42 127.64 1j8i h ASP 58 Ca 0.04 -0.21 -0.14 0.00 0.42 0.00 0.00 57.03 57.14 1j8i h ASP 58 Cb 0.75 -0.10 -0.01 0.00 1.72 0.00 0.00 39.33 41.69 1j8i h ASP 58 CO 0.06 0.50 -0.40 -0.37 -2.88 0.00 0.00 179.24 176.15 1j8i h VAL 59 N 0.26 1.30 -0.95 2.25 -1.51 -0.11 -2.79 116.25 114.69 1j8i h VAL 59 Ca 0.08 -1.56 0.02 0.00 -1.23 0.00 0.00 66.70 64.02 1j8i h VAL 59 Cb 0.25 1.52 -0.05 0.00 -2.13 0.00 0.00 31.29 30.88 1j8i h VAL 59 CO -0.00 0.50 0.63 0.58 -1.23 0.00 0.00 177.57 178.04 1j8i h VAL 60 N 0.51 1.20 -0.49 7.19 2.07 -0.41 0.94 116.25 127.26 1j8i h VAL 60 Ca 0.04 -0.43 0.02 0.00 0.82 0.00 0.00 66.70 67.16 1j8i h VAL 60 Cb 0.91 -0.15 -0.03 0.00 -1.52 0.00 0.00 31.29 30.49 1j8i h VAL 60 CO 0.08 0.23 0.28 -0.09 0.02 0.00 0.00 177.57 178.09 1j8i h ARG 61 N 1.24 0.55 -0.16 1.57 1.12 -0.78 -2.50 114.38 115.42 1j8i h ARG 61 Ca 0.37 -0.03 -0.22 0.00 -1.11 0.00 0.00 59.98 58.98 1j8i h ARG 61 Cb -0.06 -0.12 0.01 0.00 -0.01 0.00 0.00 29.97 29.78 1j8i h ARG 61 CO -0.10 0.36 -0.77 1.03 -3.11 0.00 0.00 179.97 177.38 1j8i h SER 62 N 0.57 0.94 -0.96 -3.80 0.87 -1.20 -3.20 113.55 106.77 1j8i h SER 62 Ca 0.20 -0.61 0.31 0.00 -1.23 0.00 0.00 61.79 60.45 1j8i h SER 62 Cb 0.03 -0.28 -0.16 0.00 -0.44 0.00 0.00 62.40 61.55 1j8i h SER 62 CO -0.10 1.41 0.38 0.24 -0.53 0.00 0.00 176.83 178.23 1j8i h MET 63 N 0.54 0.17 -0.93 2.24 2.86 0.13 1.51 114.93 121.46 1j8i h MET 63 Ca -0.05 -0.01 0.04 0.00 -2.06 0.00 0.00 59.70 57.62 1j8i h MET 63 Cb 1.40 -0.04 -0.06 0.00 0.06 0.00 0.00 31.60 32.97 1j8i h MET 63 CO 0.16 0.11 0.60 0.22 1.06 0.00 0.00 176.91 179.06 1j8i h ASP 64 N 0.17 0.99 -0.18 1.22 1.82 -1.48 0.80 116.42 119.76 1j8i h ASP 64 Ca 0.68 -0.00 -0.12 0.00 -0.39 0.00 0.00 57.03 57.20 1j8i h ASP 64 Cb 1.55 -0.22 0.00 0.00 0.68 0.00 0.00 39.33 41.34 1j8i h ASP 64 CO -0.70 0.67 -0.34 -0.09 -1.61 0.00 0.00 179.24 177.16 1j8i h ARG 65 N 1.15 0.55 -0.48 0.28 2.43 0.18 1.35 114.38 119.83 1j8i h ARG 65 Ca 0.38 -0.35 -0.04 0.00 -0.81 0.00 0.00 59.98 59.16 1j8i h ARG 65 Cb 0.04 0.04 -0.02 0.00 -0.42 0.00 0.00 29.97 29.61 1j8i h ARG 65 CO -0.13 0.96 0.12 -0.22 -1.51 0.00 0.00 179.97 179.19 1j8i h LYS 66 N 0.20 0.72 -1.20 0.20 1.63 0.19 -2.99 116.57 115.32 1j8i h LYS 66 Ca 0.01 -0.13 -0.53 0.00 -0.85 0.00 0.00 60.65 59.15 1j8i h LYS 66 Cb 0.93 -0.12 -0.42 0.00 -0.60 0.00 0.00 32.23 32.03 1j8i h LYS 66 CO 0.08 0.64 -0.83 0.45 -3.45 0.00 0.00 179.45 176.34 1j8i n SER 67 N -4.30 4.20 0.12 4.20 2.88 0.27 -4.80 113.62 116.19 1j8i n SER 67 Ca 0.03 -3.51 -0.06 0.00 -1.33 0.00 0.00 58.87 54.00 1j8i n SER 67 Cb 0.21 -0.44 -0.03 0.00 -0.75 0.00 0.00 64.21 63.20 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 2.53 -0.33 -0.47 -3.46 -0.73 0.20 -2.70 115.58 110.62 1j8i h ASN 68 Ca 0.25 0.01 0.00 0.00 1.87 0.00 0.00 56.30 58.43 1j8i h ASN 68 Cb 1.13 0.08 0.00 0.00 0.27 0.00 0.00 38.32 39.81 1j8i h ASN 68 CO 0.75 0.06 0.00 0.41 -0.37 0.00 0.00 177.43 178.28 1j8i n THR 69 N -4.67 2.16 -0.19 -3.57 -1.04 -1.26 -3.72 114.28 101.99 1j8i n THR 69 Ca -0.05 -1.12 0.00 0.00 -2.04 0.00 0.00 64.05 60.85 1j8i n THR 69 Cb 0.15 -0.28 0.00 0.00 -1.82 0.00 0.00 70.33 68.38 1j8i n THR 69 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 1j8i n ARG 70 N 0.55 -0.46 0.00 -2.82 1.74 -1.25 -4.89 116.66 109.54 1j8i n ARG 70 Ca 0.22 -0.38 0.00 0.00 -0.77 0.00 0.00 57.85 56.93 1j8i n ARG 70 Cb 0.99 -0.87 0.00 0.00 -1.02 0.00 0.00 32.46 31.56 1j8i n ARG 70 CO 0.00 0.00 0.00 -1.71 -1.52 0.00 0.00 177.63 174.40 1j8i n ASN 71 N -0.04 0.00 -2.88 0.55 5.15 -1.02 -4.47 115.26 112.55 1j8i n ASN 71 Ca 0.00 0.00 -0.16 0.00 -0.60 0.00 0.00 54.58 53.82 1j8i n ASN 71 Cb 0.05 0.00 -0.04 0.00 -0.53 0.00 0.00 39.78 39.26 1j8i n ASN 71 CO 0.00 0.00 0.00 0.59 1.40 0.00 0.00 177.26 179.25 1j8i n ASN 72 N 0.00 4.13 0.00 1.20 4.13 -1.26 -4.73 115.26 118.73 1j8i n ASN 72 Ca 0.00 -2.22 0.00 0.00 1.68 0.00 0.00 54.58 54.04 1j8i n ASN 72 Cb 0.00 -0.97 0.00 0.00 -1.54 0.00 0.00 39.78 37.27 1j8i n ASN 72 CO 0.00 0.00 0.00 0.80 0.28 0.00 0.00 177.26 178.34 1j8i n MET 73 N 3.77 0.00 -4.24 3.52 1.56 -1.26 -4.49 117.12 115.99 1j8i n MET 73 Ca 0.36 0.00 -0.17 0.00 -0.27 0.00 0.00 57.70 57.62 1j8i n MET 73 Cb 0.24 0.00 -0.15 0.00 2.15 0.00 0.00 33.22 35.46 1j8i n MET 73 CO 0.00 0.00 0.00 -1.50 -0.73 0.00 0.00 175.97 173.74 1j8i s ILE 74 N 0.00 0.54 -1.06 1.12 2.07 -1.26 -4.81 121.20 117.79 1j8i s ILE 74 Ca 0.00 -0.27 -0.02 0.00 -1.41 0.00 0.00 60.65 58.95 1j8i s ILE 74 Cb 0.00 -0.47 0.26 0.00 0.13 0.00 0.00 42.46 42.38 1j8i s ILE 74 CO 0.00 0.16 2.03 0.00 -1.91 0.00 0.00 174.94 175.22 1j8i n GLN 75 N 3.08 4.86 0.00 3.50 10.64 -1.26 -5.02 117.38 133.18 1j8i n GLN 75 Ca -0.15 -4.15 0.00 0.00 -1.83 0.00 0.00 57.00 50.87 1j8i n GLN 75 Cb 0.57 -2.48 0.00 0.00 -0.86 0.00 0.00 30.24 27.47 1j8i n GLN 75 CO 0.00 0.00 0.00 0.25 -1.83 0.00 0.00 177.06 175.48 1j8i n THR 76 N 0.39 0.00 -3.63 -0.39 -2.24 -1.26 -4.76 114.28 102.40 1j8i n THR 76 Ca 0.52 0.00 -0.13 0.00 -2.27 0.00 0.00 64.05 62.17 1j8i n THR 76 Cb 0.27 0.00 -0.12 0.00 -2.10 0.00 0.00 70.33 68.37 1j8i n THR 76 CO 0.00 0.00 0.00 -0.75 -0.57 0.00 0.00 175.07 173.75 1j8i s LYS 77 N 0.00 0.19 0.42 -0.78 2.36 -1.26 -5.15 119.74 115.52 1j8i s LYS 77 Ca 0.00 0.73 -0.23 0.00 -2.55 0.00 0.00 55.97 53.92 1j8i s LYS 77 Cb 0.00 -0.11 -0.09 0.00 -1.05 0.00 0.00 37.83 36.58 1j8i s LYS 77 CO 0.00 -0.34 1.05 -1.25 1.55 0.00 0.00 175.35 176.36 1j8i s PRO 78 N 2.45 4.09 0.00 4.03 0.04 -1.26 -5.06 135.00 139.29 1j8i s PRO 78 Ca 0.02 1.49 0.00 0.00 0.04 0.00 0.00 61.00 62.55 1j8i s PRO 78 Cb -0.13 -2.46 0.00 0.00 0.04 0.00 0.00 34.50 31.96 1j8i s PRO 78 CO -0.10 -0.21 0.00 -2.37 0.04 0.00 0.00 177.00 174.37 1j8i n THR 79 N -0.24 0.00 0.00 1.26 5.66 -1.26 -5.10 114.28 114.60 1j8i n THR 79 Ca 0.06 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.06 1j8i n THR 79 Cb 0.50 -1.44 0.00 0.00 -1.55 0.00 0.00 70.33 67.84 1j8i n THR 79 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1j8i n GLY 80 N 3.60 3.68 3.28 1.09 0.00 -1.26 -5.19 105.19 110.39 1j8i n GLY 80 Ca 0.00 -0.47 -0.17 0.00 0.00 0.00 0.00 46.02 45.37 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 2.57 0.00 -0.01 2.61 2.01 -1.26 -5.17 115.64 116.39 1j8i s THR 81 Ca 0.00 -1.97 0.02 0.00 0.31 0.00 0.00 61.69 60.05 1j8i s THR 81 Cb 0.00 -2.51 0.00 0.00 0.01 0.00 0.00 72.50 70.01 1j8i s THR 81 CO 0.00 0.00 -0.06 -1.58 -0.69 0.00 0.00 174.62 172.29 1j8i s GLN 82 N -3.59 0.62 0.31 4.92 0.74 -1.26 -5.15 119.66 116.25 1j8i s GLN 82 Ca 0.40 -0.21 0.09 0.00 0.05 0.00 0.00 55.36 55.69 1j8i s GLN 82 Cb 0.03 -0.61 -0.05 0.00 1.10 0.00 0.00 33.01 33.48 1j8i s GLN 82 CO 0.24 0.09 -0.00 -1.14 -0.55 0.00 0.00 175.29 173.92 1j8i s GLN 83 N 0.12 2.13 0.27 1.67 2.00 -1.26 -5.15 119.66 119.44 1j8i s GLN 83 Ca -0.01 -1.63 -0.15 0.00 -2.00 0.00 0.00 55.36 51.56 1j8i s GLN 83 Cb -0.06 -2.01 0.01 0.00 0.80 0.00 0.00 33.01 31.75 1j8i s GLN 83 CO -0.00 0.22 0.57 -1.12 -0.50 0.00 0.00 175.29 174.46 1j8i s SER 84 N -3.70 -0.12 0.31 6.67 0.01 -1.26 -5.19 113.70 110.42 1j8i s SER 84 Ca 0.34 -0.84 0.06 0.00 1.31 0.00 0.00 55.95 56.81 1j8i s SER 84 Cb -0.03 0.65 -0.03 0.00 0.21 0.00 0.00 66.02 66.82 1j8i s SER 84 CO 0.19 -1.24 0.24 0.28 0.41 0.00 0.00 173.24 173.13 1j8i s THR 85 N -3.90 0.02 0.19 1.44 -1.32 -1.26 -5.18 115.64 105.62 1j8i s THR 85 Ca 0.19 -2.00 -0.23 0.00 -1.21 0.00 0.00 61.69 58.44 1j8i s THR 85 Cb -0.03 -2.50 0.06 0.00 -1.51 0.00 0.00 72.50 68.52 1j8i s THR 85 CO 0.09 0.00 0.67 0.21 -2.21 0.00 0.00 174.62 173.38 1j8i s ASN 86 N -3.34 -0.45 0.32 8.08 3.84 -1.26 -5.19 114.94 116.95 1j8i s ASN 86 Ca 0.40 -0.20 -0.02 0.00 0.21 0.00 0.00 52.86 53.26 1j8i s ASN 86 Cb 0.03 0.62 -0.01 0.00 -0.55 0.00 0.00 41.25 41.35 1j8i s ASN 86 CO 0.24 -1.06 0.41 0.42 -2.79 0.00 0.00 177.10 174.32 1j8i s THR 87 N -3.74 0.00 -0.30 -5.21 -4.23 -1.26 -5.16 115.64 95.74 1j8i s THR 87 Ca 0.05 -1.69 -0.12 0.00 -1.18 0.00 0.00 61.69 58.75 1j8i s THR 87 Cb -0.03 -2.56 0.18 0.00 1.34 0.00 0.00 72.50 71.43 1j8i s THR 87 CO -0.06 0.00 1.00 0.00 -0.54 0.00 0.00 174.62 175.02 1j8i s ALA 88 N -3.31 -3.37 -0.30 3.99 0.00 -1.26 -5.15 121.76 112.36 1j8i s ALA 88 Ca 0.32 1.46 -0.10 0.00 0.00 0.00 0.00 51.96 53.64 1j8i s ALA 88 Cb 0.01 -2.50 0.14 0.00 0.00 0.00 0.00 23.12 20.77 1j8i s ALA 88 CO 0.20 -1.51 0.68 0.54 0.00 0.00 0.00 175.76 175.67 1j8i s VAL 89 N 2.94 -0.95 0.12 0.00 0.11 -1.26 -5.16 120.40 116.20 1j8i s VAL 89 Ca 0.03 0.00 0.03 0.00 -2.93 0.00 0.00 61.98 59.11 1j8i s VAL 89 Cb -0.10 -1.00 -0.04 0.00 -1.53 0.00 0.00 36.38 33.71 1j8i s VAL 89 CO -0.13 0.00 0.16 -0.89 -3.33 0.00 0.00 175.10 170.91 1j8i s THR 90 N 2.86 4.81 1.00 5.04 2.01 -1.26 -5.07 115.64 125.02 1j8i s THR 90 Ca -0.03 -0.80 -0.18 0.00 0.31 0.00 0.00 61.69 60.99 1j8i s THR 90 Cb -0.12 -3.40 -0.12 0.00 0.01 0.00 0.00 72.50 68.87 1j8i s THR 90 CO -0.19 0.01 -0.70 0.00 -0.69 0.00 0.00 174.62 173.04 1j8i n LEU 91 N -0.04 -4.43 -4.92 4.42 -0.00 -1.26 -4.98 117.00 105.79 1j8i n LEU 91 Ca -0.08 0.16 -0.20 0.00 -0.00 0.00 0.00 56.01 55.89 1j8i n LEU 91 Cb 0.53 -0.80 -0.01 0.00 -0.00 0.00 0.00 43.42 43.14 1j8i n LEU 91 CO 0.46 -4.94 0.06 0.42 -0.00 0.00 0.00 177.39 173.39 1j8i s THR 92 N -2.07 2.64 0.00 1.47 -4.23 -1.26 -5.33 115.64 106.85 1j8i s THR 92 Ca 0.43 -1.25 0.00 0.00 -1.18 0.00 0.00 61.69 59.69 1j8i s THR 92 Cb -0.13 -2.89 0.00 0.00 1.34 0.00 0.00 72.50 70.82 1j8i s THR 92 CO 0.77 0.00 0.00 0.61 -0.54 0.00 0.00 174.62 175.46