#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 4.53 0.00 7.63 0.00 -1.26 -5.11 105.19 110.99 1j8i n GLY 2 Ca 0.00 -1.83 0.00 0.00 0.00 0.00 0.00 46.02 44.19 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 -4.70 1.61 7.64 -1.26 -4.78 113.62 112.13 1j8i n SER 3 Ca 0.00 0.12 -0.39 0.00 1.01 0.00 0.00 58.87 59.61 1j8i n SER 3 Cb 0.00 0.00 -0.06 0.00 -1.01 0.00 0.00 64.21 63.14 1j8i n SER 3 CO 0.00 0.00 0.00 -1.83 -3.01 0.00 0.00 175.04 170.20 1j8i s GLU 4 N -0.24 4.34 -0.39 1.43 -1.05 -1.26 -4.98 118.70 116.55 1j8i s GLU 4 Ca 0.00 0.63 0.10 0.00 -0.15 0.00 0.00 54.97 55.55 1j8i s GLU 4 Cb 0.00 -3.48 0.31 0.00 -0.44 0.00 0.00 34.13 30.52 1j8i s GLU 4 CO 0.00 0.02 0.69 0.28 0.95 0.00 0.00 175.26 177.21 1j8i n VAL 5 N 3.98 -0.32 0.18 1.83 0.31 -1.26 -4.90 118.33 118.14 1j8i n VAL 5 Ca -0.04 -4.08 0.07 0.00 -0.01 0.00 0.00 64.34 60.28 1j8i n VAL 5 Cb 0.51 -0.63 0.09 0.00 -0.91 0.00 0.00 33.84 32.90 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 3.36 0.00 0.89 4.52 0.87 -2.02 -3.16 113.55 118.02 1j8i h SER 6 Ca 0.07 0.00 -0.23 0.00 -1.23 0.00 0.00 61.79 60.40 1j8i h SER 6 Cb 0.95 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.89 1j8i h SER 6 CO 0.46 0.27 -1.09 0.44 -0.53 0.00 0.00 176.83 176.38 1j8i h ASP 7 N 0.00 0.10 0.00 6.23 3.32 -1.94 -3.47 116.42 120.65 1j8i h ASP 7 Ca -0.00 -0.11 0.00 0.00 0.02 0.00 0.00 57.03 56.94 1j8i h ASP 7 Cb 1.21 -0.03 0.00 0.00 0.22 0.00 0.00 39.33 40.73 1j8i h ASP 7 CO 0.04 1.09 0.00 0.29 -1.72 0.00 0.00 179.24 178.93 1j8i n LYS 8 N -3.38 0.00 0.00 3.56 4.76 -1.20 -3.37 118.16 118.53 1j8i n LYS 8 Ca -0.03 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.41 1j8i n LYS 8 Cb 0.96 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 34.15 1j8i n LYS 8 CO 0.00 0.00 0.00 -2.13 -1.37 0.00 0.00 177.40 173.90 1j8i n ARG 9 N 0.00 0.00 0.00 1.97 0.63 -1.26 -5.08 116.66 112.92 1j8i n ARG 9 Ca 0.00 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.93 1j8i n ARG 9 Cb 0.00 0.00 0.00 0.00 0.45 0.00 0.00 32.46 32.91 1j8i n ARG 9 CO 0.00 0.00 0.00 2.41 -2.51 0.00 0.00 177.63 177.53 1j8i n THR 10 N -2.47 0.00 -1.36 5.15 -1.04 -1.22 -5.14 114.28 108.21 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 -3.27 0.00 0.31 -1.26 -5.03 118.33 109.08 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 -0.34 0.00 0.00 -0.91 0.00 0.00 33.84 32.59 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 -0.56 1.83 -4.08 4.52 3.41 -1.26 -5.06 113.62 112.43 1j8i n SER 13 Ca 0.00 -0.35 -0.35 0.00 -0.26 0.00 0.00 58.87 57.91 1j8i n SER 13 Cb 0.00 0.00 -0.12 0.00 -0.26 0.00 0.00 64.21 63.83 1j8i n SER 13 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 1j8i s LEU 14 N 0.00 5.06 0.00 1.04 1.43 -1.26 -4.01 118.68 120.94 1j8i s LEU 14 Ca 0.00 -2.49 0.00 0.00 -1.03 0.00 0.00 54.13 50.61 1j8i s LEU 14 Cb 0.00 -1.79 0.00 0.00 0.03 0.00 0.00 46.19 44.43 1j8i s LEU 14 CO 0.00 -0.42 0.00 0.41 0.23 0.00 0.00 176.35 176.57 1j8i n THR 15 N 3.93 0.00 -0.37 5.49 -1.04 -0.21 -4.72 114.28 117.36 1j8i n THR 15 Ca 0.03 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.04 1j8i n THR 15 Cb 0.39 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.90 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 -3.41 12.58 5.66 -1.26 -4.92 114.28 122.93 1j8i n THR 16 Ca 0.00 0.00 -0.26 0.00 -3.05 0.00 0.00 64.05 60.74 1j8i n THR 16 Cb 0.00 0.00 -0.10 0.00 -1.55 0.00 0.00 70.33 68.68 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 -0.11 0.64 -0.75 1.09 -2.07 -1.26 -5.02 119.66 112.18 1j8i s GLN 17 Ca 0.00 -1.37 -0.06 0.00 -1.82 0.00 0.00 55.36 52.11 1j8i s GLN 17 Cb 0.00 -1.17 -0.05 0.00 -1.09 0.00 0.00 33.01 30.70 1j8i s GLN 17 CO 0.00 -1.24 1.91 -2.13 -1.32 0.00 0.00 175.29 172.51 1j8i n ARG 18 N 3.83 1.69 -1.15 9.60 0.63 -1.26 -4.90 116.66 125.11 1j8i n ARG 18 Ca 0.15 -1.32 -0.34 0.00 -0.92 0.00 0.00 57.85 55.42 1j8i n ARG 18 Cb 0.41 -2.41 0.11 0.00 0.45 0.00 0.00 32.46 31.03 1j8i n ARG 18 CO 0.00 0.00 0.00 1.47 -2.51 0.00 0.00 177.63 176.59 1j8i n LEU 19 N 4.59 3.54 -4.77 6.15 -0.00 -1.26 -4.94 117.00 120.30 1j8i n LEU 19 Ca 0.38 0.58 -0.38 0.00 -0.00 0.00 0.00 56.01 56.59 1j8i n LEU 19 Cb 0.13 -1.44 -0.04 0.00 -0.00 0.00 0.00 43.42 42.07 1j8i n LEU 19 CO 0.70 -2.05 0.75 -2.16 -0.00 0.00 0.00 177.39 174.63 1j8i s PRO 20 N -3.79 4.31 0.52 1.47 0.04 -1.26 -4.92 135.00 131.36 1j8i s PRO 20 Ca 0.71 1.60 0.17 0.00 0.04 0.00 0.00 61.00 63.52 1j8i s PRO 20 Cb -0.30 -2.74 1.29 0.00 0.04 0.00 0.00 34.50 32.79 1j8i s PRO 20 CO 0.53 -0.03 2.13 0.28 0.04 0.00 0.00 177.00 179.95 1j8i h VAL 21 N 2.46 0.97 -0.89 -0.36 2.07 -1.92 -0.26 116.25 118.32 1j8i h VAL 21 Ca -0.48 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.04 1j8i h VAL 21 Cb 1.21 0.97 -0.04 0.00 -1.52 0.00 0.00 31.29 31.91 1j8i h VAL 21 CO 0.64 0.00 0.55 -1.28 0.02 0.00 0.00 177.57 177.49 1j8i h SER 22 N 0.00 1.06 -0.02 0.57 0.87 -2.00 0.54 113.55 114.57 1j8i h SER 22 Ca 0.03 -0.06 0.00 0.00 -1.23 0.00 0.00 61.79 60.53 1j8i h SER 22 Cb 0.12 -0.27 0.00 0.00 -0.44 0.00 0.00 62.40 61.81 1j8i h SER 22 CO -0.00 0.81 0.00 0.54 -0.53 0.00 0.00 176.83 177.65 1j8i n ARG 23 N -4.37 1.34 -3.92 2.24 3.00 -0.16 -4.81 116.66 109.98 1j8i n ARG 23 Ca 0.10 -0.50 -0.34 0.00 -0.01 0.00 0.00 57.85 57.10 1j8i n ARG 23 Cb 0.05 -1.47 -0.05 0.00 0.00 0.00 0.00 32.46 30.99 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 -1.98 5.37 0.00 0.55 1.01 0.18 -1.63 121.20 124.70 1j8i s ILE 24 Ca 0.41 -0.07 0.00 0.00 0.00 0.00 0.00 60.65 60.99 1j8i s ILE 24 Cb 0.20 -3.45 0.00 0.00 0.01 0.00 0.00 42.46 39.22 1j8i s ILE 24 CO 0.33 0.42 0.00 1.17 0.00 0.00 0.00 174.94 176.87 1j8i n LYS 25 N 1.30 0.00 -3.77 2.79 3.00 0.16 -4.63 118.16 117.00 1j8i n LYS 25 Ca -0.14 0.00 -0.20 0.00 -0.00 0.00 0.00 58.31 57.98 1j8i n LYS 25 Cb 0.53 -0.02 -0.05 0.00 0.00 0.00 0.00 35.03 35.49 1j8i n LYS 25 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.40 175.03 1j8i n THR 26 N -0.38 0.00 -3.96 3.15 5.66 -1.19 -4.41 114.28 113.14 1j8i n THR 26 Ca 0.00 -1.70 -0.08 0.00 -3.05 0.00 0.00 64.05 59.22 1j8i n THR 26 Cb 0.00 0.53 -0.08 0.00 -1.55 0.00 0.00 70.33 69.23 1j8i n THR 26 CO 0.00 0.00 0.00 -0.72 -3.05 0.00 0.00 175.07 171.30 1j8i s TYR 27 N -2.54 0.34 -0.06 1.09 1.13 -1.26 0.69 117.35 116.75 1j8i s TYR 27 Ca 0.11 -0.81 -0.02 0.00 -1.41 0.00 0.00 57.07 54.94 1j8i s TYR 27 Cb 0.01 -0.20 0.04 0.00 -1.10 0.00 0.00 41.96 40.70 1j8i s TYR 27 CO 0.07 -0.50 0.11 0.99 -2.51 0.00 0.00 175.55 173.72 1j8i s THR 28 N -3.90 -0.11 -0.09 -3.49 2.01 0.17 -4.94 115.64 105.27 1j8i s THR 28 Ca 0.08 0.27 -0.01 0.00 0.31 0.00 0.00 61.69 62.33 1j8i s THR 28 Cb 0.06 -0.21 -0.03 0.00 0.01 0.00 0.00 72.50 72.33 1j8i s THR 28 CO -0.09 0.11 -0.05 -0.63 -0.69 0.00 0.00 174.62 173.27 1j8i s ILE 29 N 1.57 3.86 0.33 1.82 1.01 -1.26 0.14 121.20 128.67 1j8i s ILE 29 Ca -0.04 -0.40 0.08 0.00 0.00 0.00 0.00 60.65 60.28 1j8i s ILE 29 Cb -0.12 -2.62 -0.04 0.00 0.01 0.00 0.00 42.46 39.70 1j8i s ILE 29 CO -0.05 0.57 0.20 0.42 0.00 0.00 0.00 174.94 176.09 1j8i s THR 30 N -0.51 3.36 -0.01 2.92 -4.23 -0.91 -4.99 115.64 111.26 1j8i s THR 30 Ca 0.08 -1.55 0.02 0.00 -1.18 0.00 0.00 61.69 59.06 1j8i s THR 30 Cb -0.12 -3.09 -0.03 0.00 1.34 0.00 0.00 72.50 70.60 1j8i s THR 30 CO 0.02 -0.20 0.05 -0.62 -0.54 0.00 0.00 174.62 173.33 1j8i n GLU 31 N -1.23 0.66 -0.33 3.99 -0.58 -1.26 -3.81 120.64 118.08 1j8i n GLU 31 Ca -0.03 -0.02 -0.10 0.00 -0.42 0.00 0.00 57.16 56.59 1j8i n GLU 31 Cb 0.60 -1.01 0.09 0.00 -0.57 0.00 0.00 31.44 30.55 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 2.25 -2.64 0.68 0.62 0.00 -1.26 -4.40 105.19 100.44 1j8i n GLY 32 Ca -0.00 -1.45 0.50 0.00 0.00 0.00 0.00 46.02 45.07 1j8i n GLY 32 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1j8i n SER 33 N -3.65 0.00 0.30 1.61 3.41 -1.26 0.15 113.62 114.19 1j8i n SER 33 Ca 0.05 0.95 -0.16 0.00 -0.26 0.00 0.00 58.87 59.45 1j8i n SER 33 Cb 0.20 -0.46 -0.08 0.00 -0.26 0.00 0.00 64.21 63.60 1j8i n SER 33 CO 0.00 0.00 0.00 -0.07 -0.16 0.00 0.00 175.04 174.81 1j8i h LEU 34 N 0.00 -0.64 -1.75 1.04 3.38 -1.93 -3.45 115.31 111.96 1j8i h LEU 34 Ca 0.88 -0.03 -0.50 0.00 0.09 0.00 0.00 57.88 58.32 1j8i h LEU 34 Cb 3.63 0.17 -0.22 0.00 0.09 0.00 0.00 40.66 44.32 1j8i h LEU 34 CO -0.01 -0.37 -0.76 -1.14 0.09 0.00 0.00 178.44 176.25 1j8i n ARG 35 N -5.37 -0.88 -4.25 1.13 0.63 0.40 -4.88 116.66 103.44 1j8i n ARG 35 Ca -0.12 0.09 -0.16 0.00 -0.92 0.00 0.00 57.85 56.74 1j8i n ARG 35 Cb 0.33 -3.22 -0.10 0.00 0.45 0.00 0.00 32.46 29.92 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 -3.65 1.47 -0.12 5.13 0.00 -1.25 -4.81 121.76 118.53 1j8i s ALA 36 Ca 0.25 -1.42 -0.15 0.00 0.00 0.00 0.00 51.96 50.64 1j8i s ALA 36 Cb -0.14 0.00 -0.05 0.00 0.00 0.00 0.00 23.12 22.93 1j8i s ALA 36 CO 0.81 -0.02 0.35 0.14 0.00 0.00 0.00 175.76 177.04 1j8i s VAL 37 N -2.88 5.24 -0.20 0.00 -7.23 -0.57 -2.14 120.40 112.62 1j8i s VAL 37 Ca 0.14 0.68 -0.06 0.00 -1.81 0.00 0.00 61.98 60.92 1j8i s VAL 37 Cb -0.00 -3.68 -0.03 0.00 0.56 0.00 0.00 36.38 33.23 1j8i s VAL 37 CO 0.02 0.43 0.02 -0.63 -0.31 0.00 0.00 175.10 174.63 1j8i s ILE 38 N 0.11 4.16 -0.28 -0.62 -1.09 0.38 0.34 121.20 124.21 1j8i s ILE 38 Ca 0.20 -0.24 -0.08 0.00 -2.23 0.00 0.00 60.65 58.30 1j8i s ILE 38 Cb -0.14 -2.89 -0.01 0.00 -1.58 0.00 0.00 42.46 37.84 1j8i s ILE 38 CO 0.07 0.42 0.09 -0.36 -1.23 0.00 0.00 174.94 173.93 1j8i s PHE 39 N 0.99 3.12 -0.00 3.97 0.40 0.07 0.42 117.98 126.95 1j8i s PHE 39 Ca 0.02 -0.64 -0.10 0.00 -0.60 0.00 0.00 56.93 55.61 1j8i s PHE 39 Cb -0.14 -2.27 -0.05 0.00 0.51 0.00 0.00 43.02 41.07 1j8i s PHE 39 CO 0.02 -0.45 0.32 0.42 0.70 0.00 0.00 175.22 176.23 1j8i s ILE 40 N 1.58 5.20 0.44 0.64 1.01 0.22 -0.07 121.20 130.22 1j8i s ILE 40 Ca 0.05 0.46 0.08 0.00 0.00 0.00 0.00 60.65 61.24 1j8i s ILE 40 Cb -0.16 -3.60 0.02 0.00 0.01 0.00 0.00 42.46 38.73 1j8i s ILE 40 CO 0.04 0.47 0.61 0.42 0.00 0.00 0.00 174.94 176.47 1j8i s THR 41 N -1.20 2.90 0.22 2.92 -4.23 0.17 0.36 115.64 116.77 1j8i s THR 41 Ca 0.25 -0.97 -0.07 0.00 -1.18 0.00 0.00 61.69 59.72 1j8i s THR 41 Cb -0.14 -2.92 0.14 0.00 1.34 0.00 0.00 72.50 70.91 1j8i s THR 41 CO 0.13 0.00 1.76 0.11 -0.54 0.00 0.00 174.62 176.08 1j8i h LYS 42 N 0.55 1.14 -0.03 3.99 1.79 -1.57 -1.25 116.57 121.19 1j8i h LYS 42 Ca -0.39 -0.24 0.01 0.00 -2.18 0.00 0.00 60.65 57.85 1j8i h LYS 42 Cb 1.28 -0.17 -0.00 0.00 -1.58 0.00 0.00 32.23 31.76 1j8i h LYS 42 CO 0.45 0.96 0.07 0.00 -1.08 0.00 0.00 179.45 179.86 1j8i h ARG 43 N 1.09 0.00 0.00 3.15 3.08 -1.95 -3.45 114.38 116.30 1j8i h ARG 43 Ca 0.24 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.29 1j8i h ARG 43 Cb 0.30 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.35 1j8i h ARG 43 CO -0.01 0.00 0.00 0.41 -1.07 0.00 0.00 179.97 179.30 1j8i n GLY 44 N -1.23 1.00 3.69 0.04 0.00 -0.47 -5.07 105.19 103.15 1j8i n GLY 44 Ca -0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.58 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 4.27 -0.16 0.99 1.43 -1.26 -4.79 118.68 119.17 1j8i s LEU 45 Ca 0.00 1.51 -0.18 0.00 -1.03 0.00 0.00 54.13 54.43 1j8i s LEU 45 Cb 0.00 -3.51 -0.04 0.00 0.03 0.00 0.00 46.19 42.67 1j8i s LEU 45 CO 0.00 -0.39 0.47 -0.54 0.23 0.00 0.00 176.35 176.12 1j8i s LYS 46 N 1.77 4.27 0.41 1.70 3.01 -1.26 -0.66 119.74 128.98 1j8i s LYS 46 Ca 0.48 0.38 0.06 0.00 -1.01 0.00 0.00 55.97 55.88 1j8i s LYS 46 Cb -0.19 -3.49 -0.07 0.00 -1.01 0.00 0.00 37.83 33.07 1j8i s LYS 46 CO 0.19 0.04 0.01 0.54 0.51 0.00 0.00 175.35 176.65 1j8i s VAL 47 N 1.01 1.85 0.13 3.17 0.11 0.90 -4.74 120.40 122.83 1j8i s VAL 47 Ca 0.24 -2.00 0.10 0.00 -2.93 0.00 0.00 61.98 57.39 1j8i s VAL 47 Cb -0.15 -2.91 -0.04 0.00 -1.53 0.00 0.00 36.38 31.75 1j8i s VAL 47 CO 0.09 0.00 -0.25 0.00 -3.33 0.00 0.00 175.10 171.62 1j8i s ALA 49 N -1.19 -1.16 0.13 0.00 0.00 0.15 -1.04 121.76 118.66 1j8i s ALA 49 Ca 0.13 0.92 -0.27 0.00 0.00 0.00 0.00 51.96 52.74 1j8i s ALA 49 Cb -0.10 -0.24 -0.07 0.00 0.00 0.00 0.00 23.12 22.71 1j8i s ALA 49 CO 0.06 -0.28 0.84 -0.51 0.00 0.00 0.00 175.76 175.88 1j8i s ASP 50 N -0.74 7.41 0.00 0.00 1.01 -1.26 -1.51 116.67 121.57 1j8i s ASP 50 Ca -0.08 1.68 0.17 0.00 0.71 0.00 0.00 52.55 55.03 1j8i s ASP 50 Cb -0.03 -2.53 1.03 0.00 1.01 0.00 0.00 42.92 42.40 1j8i s ASP 50 CO 0.04 0.08 1.50 -0.81 0.21 0.00 0.00 175.17 176.20 1j8i n PRO 51 N 2.19 0.75 0.07 8.23 -0.04 -1.26 -2.54 135.00 142.39 1j8i n PRO 51 Ca -0.02 0.00 0.13 0.00 -0.04 0.00 0.00 63.50 63.57 1j8i n PRO 51 Cb 0.49 -1.36 0.44 0.00 -0.04 0.00 0.00 33.50 33.03 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 -0.86 0.18 -3.06 0.54 -0.06 -1.26 -4.76 117.38 108.10 1j8i n GLN 52 Ca 0.13 0.13 -0.40 0.00 -2.00 0.00 0.00 57.00 54.87 1j8i n GLN 52 Cb 0.06 -1.69 -0.05 0.00 -4.06 0.00 0.00 30.24 24.50 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 -3.07 3.36 0.14 1.69 0.00 -1.05 -4.96 121.76 117.87 1j8i s ALA 53 Ca 0.11 0.09 -0.10 0.00 0.00 0.00 0.00 51.96 52.05 1j8i s ALA 53 Cb 0.15 -2.94 -0.04 0.00 0.00 0.00 0.00 23.12 20.28 1j8i s ALA 53 CO 0.59 -0.14 1.46 1.15 0.00 0.00 0.00 175.76 178.83 1j8i h THR 54 N 4.79 1.27 -0.72 0.00 2.02 -1.90 -1.04 112.91 117.33 1j8i h THR 54 Ca -0.40 -1.62 0.01 0.00 0.77 0.00 0.00 66.41 65.17 1j8i h THR 54 Cb 1.19 1.46 -0.04 0.00 -1.74 0.00 0.00 68.15 69.03 1j8i h THR 54 CO 0.76 0.54 0.47 4.11 0.37 0.00 0.00 175.52 181.77 1j8i h TRP 55 N 0.72 0.90 -0.18 3.16 5.08 -1.97 0.97 115.95 124.63 1j8i h TRP 55 Ca 0.05 0.02 -0.01 0.00 1.08 0.00 0.00 58.89 60.03 1j8i h TRP 55 Cb 1.03 -0.30 -0.01 0.00 -3.00 0.00 0.00 29.16 26.88 1j8i h TRP 55 CO 0.06 0.56 0.06 0.28 -1.28 0.00 0.00 178.44 178.12 1j8i h VAL 56 N 0.96 1.17 -0.36 0.12 2.07 -1.86 0.30 116.25 118.66 1j8i h VAL 56 Ca 0.27 -0.54 -0.04 0.00 0.82 0.00 0.00 66.70 67.21 1j8i h VAL 56 Cb -0.09 1.20 -0.02 0.00 -1.52 0.00 0.00 31.29 30.86 1j8i h VAL 56 CO -0.07 0.17 0.04 0.03 0.02 0.00 0.00 177.57 177.76 1j8i h ARG 57 N 0.12 0.55 -0.23 1.57 3.08 -0.53 0.25 114.38 119.18 1j8i h ARG 57 Ca 0.06 -0.10 -0.09 0.00 0.07 0.00 0.00 59.98 59.91 1j8i h ARG 57 Cb 0.20 -0.09 -0.00 0.00 0.08 0.00 0.00 29.97 30.17 1j8i h ARG 57 CO -0.00 0.54 -0.22 0.22 -1.07 0.00 0.00 179.97 179.43 1j8i h ASP 58 N 0.53 0.60 -0.38 7.04 3.58 0.14 -2.35 116.42 125.58 1j8i h ASP 58 Ca 0.12 -0.47 -0.08 0.00 0.42 0.00 0.00 57.03 57.02 1j8i h ASP 58 Cb 0.28 -0.17 -0.02 0.00 1.72 0.00 0.00 39.33 41.14 1j8i h ASP 58 CO 0.00 0.95 -0.03 0.58 -2.88 0.00 0.00 179.24 177.86 1j8i h VAL 59 N 0.26 1.25 -0.95 2.25 2.07 0.06 -2.32 116.25 118.86 1j8i h VAL 59 Ca 0.04 -1.04 0.03 0.00 0.82 0.00 0.00 66.70 66.55 1j8i h VAL 59 Cb 0.77 0.92 -0.06 0.00 -1.52 0.00 0.00 31.29 31.41 1j8i h VAL 59 CO 0.06 0.36 0.62 0.58 0.02 0.00 0.00 177.57 179.21 1j8i h VAL 60 N 0.72 1.17 -0.29 2.57 2.07 -0.36 1.56 116.25 123.69 1j8i h VAL 60 Ca 0.14 -0.41 0.01 0.00 0.82 0.00 0.00 66.70 67.26 1j8i h VAL 60 Cb 0.48 -0.14 -0.02 0.00 -1.52 0.00 0.00 31.29 30.09 1j8i h VAL 60 CO 0.02 0.22 0.16 -0.09 0.02 0.00 0.00 177.57 177.90 1j8i h ARG 61 N 1.20 0.32 -0.13 1.57 1.12 -0.87 -2.71 114.38 114.89 1j8i h ARG 61 Ca 0.38 -0.02 -0.23 0.00 -1.11 0.00 0.00 59.98 59.00 1j8i h ARG 61 Cb -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 29.97 29.89 1j8i h ARG 61 CO -0.12 0.21 -0.81 1.03 -3.11 0.00 0.00 179.97 177.17 1j8i h SER 62 N 0.33 0.91 -1.00 -3.80 0.87 -1.11 -3.21 113.55 106.55 1j8i h SER 62 Ca 0.11 -0.61 0.38 0.00 -1.23 0.00 0.00 61.79 60.44 1j8i h SER 62 Cb 0.01 -0.27 -0.18 0.00 -0.44 0.00 0.00 62.40 61.52 1j8i h SER 62 CO -0.06 1.41 0.45 0.24 -0.53 0.00 0.00 176.83 178.34 1j8i h MET 63 N 0.50 0.03 -0.44 2.24 2.86 0.25 1.67 114.93 122.05 1j8i h MET 63 Ca -0.06 -0.00 0.03 0.00 -2.06 0.00 0.00 59.70 57.61 1j8i h MET 63 Cb 1.44 -0.01 -0.04 0.00 0.06 0.00 0.00 31.60 33.06 1j8i h MET 63 CO 0.16 0.02 0.22 0.22 1.06 0.00 0.00 176.91 178.60 1j8i h ASP 64 N 0.03 0.33 -0.15 1.22 1.82 -1.52 0.82 116.42 118.98 1j8i h ASP 64 Ca 0.79 0.02 -0.10 0.00 -0.39 0.00 0.00 57.03 57.36 1j8i h ASP 64 Cb 2.01 -0.04 0.00 0.00 0.68 0.00 0.00 39.33 41.98 1j8i h ASP 64 CO -0.78 0.24 -0.29 0.03 -1.61 0.00 0.00 179.24 176.83 1j8i h ARG 65 N 0.45 0.45 -0.68 0.28 3.08 0.20 1.47 114.38 119.63 1j8i h ARG 65 Ca 0.19 -0.29 0.03 0.00 0.07 0.00 0.00 59.98 59.98 1j8i h ARG 65 Cb 0.08 0.04 -0.04 0.00 0.08 0.00 0.00 29.97 30.13 1j8i h ARG 65 CO -0.13 0.89 0.45 -0.22 -1.07 0.00 0.00 179.97 179.89 1j8i h LYS 66 N 0.06 0.79 -0.68 0.04 3.11 0.47 -2.36 116.57 118.01 1j8i h LYS 66 Ca 0.01 -0.05 -0.49 0.00 -2.81 0.00 0.00 60.65 57.31 1j8i h LYS 66 Cb 0.88 -0.18 -0.40 0.00 -1.00 0.00 0.00 32.23 31.53 1j8i h LYS 66 CO 0.06 0.52 -0.82 0.45 -2.81 0.00 0.00 179.45 176.85 1j8i n SER 67 N -4.46 4.47 -0.03 4.20 2.88 0.28 -4.77 113.62 116.19 1j8i n SER 67 Ca 0.08 -3.63 -0.13 0.00 -1.33 0.00 0.00 58.87 53.87 1j8i n SER 67 Cb 0.12 -0.36 -0.09 0.00 -0.75 0.00 0.00 64.21 63.13 1j8i n SER 67 CO 0.00 0.00 0.00 0.78 -1.23 0.00 0.00 175.04 174.59 1j8i h ASN 68 N 2.13 0.14 -2.09 -3.46 4.21 0.26 -3.39 115.58 113.39 1j8i h ASN 68 Ca 0.31 -0.47 -0.56 0.00 1.21 0.00 0.00 56.30 56.78 1j8i h ASN 68 Cb 1.49 -0.04 -0.38 0.00 -1.12 0.00 0.00 38.32 38.27 1j8i h ASN 68 CO 0.67 0.59 -1.04 0.41 -1.29 0.00 0.00 177.43 176.76 1j8i n THR 69 N -4.75 -0.88 0.00 2.81 -1.04 -1.26 -4.85 114.28 104.31 1j8i n THR 69 Ca -0.08 -3.71 0.00 0.00 -2.04 0.00 0.00 64.05 58.23 1j8i n THR 69 Cb 0.29 -1.75 0.00 0.00 -1.82 0.00 0.00 70.33 67.05 1j8i n THR 69 CO 0.00 0.00 0.00 -1.14 -0.64 0.00 0.00 175.07 173.29 1j8i n ARG 70 N 1.97 0.00 -0.40 -2.82 0.63 -1.26 -4.92 116.66 109.85 1j8i n ARG 70 Ca 0.24 0.00 -0.11 0.00 -0.92 0.00 0.00 57.85 57.06 1j8i n ARG 70 Cb 0.51 0.00 -0.10 0.00 0.45 0.00 0.00 32.46 33.33 1j8i n ARG 70 CO 0.00 0.00 0.00 -0.97 -2.51 0.00 0.00 177.63 174.15 1j8i h ASN 71 N 0.00 -2.11 -0.31 6.15 -1.24 -1.89 0.47 115.58 116.65 1j8i h ASN 71 Ca 0.00 0.32 0.06 0.00 0.71 0.00 0.00 56.30 57.39 1j8i h ASN 71 Cb 0.00 0.93 -0.06 0.00 0.73 0.00 0.00 38.32 39.92 1j8i h ASN 71 CO 0.00 -0.23 -0.09 0.78 -1.29 0.00 0.00 177.43 176.60 1j8i h ASN 72 N -0.01 -0.34 0.00 1.15 4.21 -1.93 -3.44 115.58 115.22 1j8i h ASN 72 Ca 0.15 0.10 0.00 0.00 1.21 0.00 0.00 56.30 57.76 1j8i h ASN 72 Cb 0.40 0.21 0.00 0.00 -1.12 0.00 0.00 38.32 37.82 1j8i h ASN 72 CO -0.91 -0.12 0.00 0.80 -1.29 0.00 0.00 177.43 175.91 1j8i n MET 73 N -5.27 0.00 -4.29 0.81 1.56 0.17 -4.65 117.12 105.44 1j8i n MET 73 Ca 0.00 0.00 -0.21 0.00 -0.27 0.00 0.00 57.70 57.22 1j8i n MET 73 Cb 0.19 0.00 -0.08 0.00 2.15 0.00 0.00 33.22 35.48 1j8i n MET 73 CO 0.00 0.00 0.00 0.44 -0.73 0.00 0.00 175.97 175.68 1j8i n ILE 74 N 0.00 0.00 -3.49 1.12 -6.64 -1.26 -5.02 119.36 104.07 1j8i n ILE 74 Ca 0.00 -2.43 -0.27 0.00 -1.77 0.00 0.00 62.75 58.28 1j8i n ILE 74 Cb 0.00 1.12 -0.10 0.00 -1.44 0.00 0.00 39.64 39.22 1j8i n ILE 74 CO 0.00 0.00 0.00 0.00 -1.77 0.00 0.00 176.55 174.78 1j8i n GLN 75 N -0.72 0.64 -3.97 6.28 6.02 -1.26 -5.11 117.38 119.26 1j8i n GLN 75 Ca 0.04 -3.50 -0.24 0.00 -0.01 0.00 0.00 57.00 53.29 1j8i n GLN 75 Cb 0.61 -1.79 -0.03 0.00 1.02 0.00 0.00 30.24 30.05 1j8i n GLN 75 CO 0.00 0.00 0.00 -0.08 -1.01 0.00 0.00 177.06 175.97 1j8i s THR 76 N -0.43 5.22 -0.13 5.09 -1.32 -1.26 -5.11 115.64 117.71 1j8i s THR 76 Ca 0.32 -0.87 -0.04 0.00 -1.21 0.00 0.00 61.69 59.89 1j8i s THR 76 Cb 0.03 -3.76 0.05 0.00 -1.51 0.00 0.00 72.50 67.31 1j8i s THR 76 CO -0.18 -0.21 0.07 -0.75 -2.21 0.00 0.00 174.62 171.33 1j8i s LYS 77 N -3.59 0.14 0.41 7.08 2.47 -1.26 -5.14 119.74 119.86 1j8i s LYS 77 Ca 0.34 0.03 -0.23 0.00 -1.56 0.00 0.00 55.97 54.55 1j8i s LYS 77 Cb -0.10 -1.39 -0.09 0.00 -1.46 0.00 0.00 37.83 34.79 1j8i s LYS 77 CO 0.28 -0.53 1.05 -1.25 0.16 0.00 0.00 175.35 175.06 1j8i s PRO 78 N 2.10 4.10 0.47 4.03 0.04 -1.26 -5.06 135.00 139.42 1j8i s PRO 78 Ca 0.03 1.50 0.05 0.00 0.04 0.00 0.00 61.00 62.62 1j8i s PRO 78 Cb -0.15 -2.47 -0.02 0.00 0.04 0.00 0.00 34.50 31.90 1j8i s PRO 78 CO -0.07 -0.19 0.19 0.99 0.04 0.00 0.00 177.00 177.96 1j8i s THR 79 N -1.70 1.87 -0.44 1.26 2.01 -1.26 -5.10 115.64 112.27 1j8i s THR 79 Ca 0.59 -1.73 0.03 0.00 0.31 0.00 0.00 61.69 60.89 1j8i s THR 79 Cb -0.21 -2.60 0.24 0.00 0.01 0.00 0.00 72.50 69.94 1j8i s THR 79 CO 0.27 0.00 0.96 0.61 -0.69 0.00 0.00 174.62 175.77 1j8i n GLY 80 N -1.36 -0.65 3.97 4.40 0.00 -1.26 -5.16 105.19 105.14 1j8i n GLY 80 Ca -0.05 0.50 -0.21 0.00 0.00 0.00 0.00 46.02 46.26 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 0.62 4.04 0.31 2.61 2.01 -1.26 -5.12 115.64 118.84 1j8i s THR 81 Ca 0.30 -0.78 0.04 0.00 0.31 0.00 0.00 61.69 61.55 1j8i s THR 81 Cb 0.18 -3.44 -0.03 0.00 0.01 0.00 0.00 72.50 69.21 1j8i s THR 81 CO -0.16 -0.23 0.19 -1.58 -0.69 0.00 0.00 174.62 172.14 1j8i s GLN 82 N -4.34 1.62 0.12 4.92 2.00 -1.26 -5.18 119.66 117.54 1j8i s GLN 82 Ca 0.46 -1.93 0.01 0.00 -2.00 0.00 0.00 55.36 51.90 1j8i s GLN 82 Cb -0.10 0.02 -0.04 0.00 0.80 0.00 0.00 33.01 33.69 1j8i s GLN 82 CO 0.34 -0.50 -0.02 -1.14 -0.50 0.00 0.00 175.29 173.47 1j8i s GLN 83 N -3.75 0.89 0.05 1.67 2.00 -1.26 -5.17 119.66 114.09 1j8i s GLN 83 Ca 0.36 -1.39 -0.09 0.00 -2.00 0.00 0.00 55.36 52.25 1j8i s GLN 83 Cb 0.04 -0.07 0.00 0.00 0.80 0.00 0.00 33.01 33.78 1j8i s GLN 83 CO 0.19 -0.11 0.19 -1.12 -0.50 0.00 0.00 175.29 173.95 1j8i s SER 84 N -3.06 0.06 0.30 6.67 0.01 -1.26 -5.18 113.70 111.25 1j8i s SER 84 Ca 0.16 -0.44 0.05 0.00 1.31 0.00 0.00 55.95 57.04 1j8i s SER 84 Cb 0.06 0.30 -0.06 0.00 0.21 0.00 0.00 66.02 66.53 1j8i s SER 84 CO -0.02 -0.59 0.01 -0.89 0.41 0.00 0.00 173.24 172.15 1j8i s THR 85 N -2.85 1.37 0.08 1.44 2.01 -1.26 -5.17 115.64 111.26 1j8i s THR 85 Ca -0.03 -2.05 -0.03 0.00 0.31 0.00 0.00 61.69 59.89 1j8i s THR 85 Cb 0.00 -2.62 -0.03 0.00 0.01 0.00 0.00 72.50 69.86 1j8i s THR 85 CO -0.05 -0.15 0.05 0.21 -0.69 0.00 0.00 174.62 173.99 1j8i s ASN 86 N -3.46 0.35 0.42 3.53 2.47 -1.26 -5.18 114.94 111.81 1j8i s ASN 86 Ca 0.33 -0.92 0.05 0.00 0.42 0.00 0.00 52.86 52.73 1j8i s ASN 86 Cb 0.07 0.26 -0.02 0.00 -1.45 0.00 0.00 41.25 40.11 1j8i s ASN 86 CO 0.13 -0.66 0.17 0.35 -3.72 0.00 0.00 177.10 173.37 1j8i n THR 87 N 0.02 0.00 -2.70 -5.21 -2.24 -1.26 -5.13 114.28 97.76 1j8i n THR 87 Ca -0.13 -2.48 -0.00 0.00 -2.27 0.00 0.00 64.05 59.17 1j8i n THR 87 Cb 0.62 0.92 0.02 0.00 -2.10 0.00 0.00 70.33 69.79 1j8i n THR 87 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1j8i s ALA 88 N -3.18 -4.63 -0.10 6.98 0.00 -1.26 -5.15 121.76 114.43 1j8i s ALA 88 Ca 0.23 1.08 0.02 0.00 0.00 0.00 0.00 51.96 53.29 1j8i s ALA 88 Cb 0.01 -3.02 0.01 0.00 0.00 0.00 0.00 23.12 20.12 1j8i s ALA 88 CO 0.17 -2.53 -0.16 0.54 0.00 0.00 0.00 175.76 173.77 1j8i s VAL 89 N 1.57 1.53 0.10 0.00 0.11 -1.26 -5.13 120.40 117.33 1j8i s VAL 89 Ca 0.18 -0.68 0.07 0.00 -2.93 0.00 0.00 61.98 58.62 1j8i s VAL 89 Cb 0.08 -1.38 -0.03 0.00 -1.53 0.00 0.00 36.38 33.51 1j8i s VAL 89 CO -0.14 0.45 -0.17 -0.89 -3.33 0.00 0.00 175.10 171.02 1j8i s THR 90 N 0.82 1.43 -0.23 5.04 2.01 -1.26 -5.13 115.64 118.32 1j8i s THR 90 Ca -0.10 -1.56 -0.05 0.00 0.31 0.00 0.00 61.69 60.29 1j8i s THR 90 Cb -0.16 -1.43 -0.02 0.00 0.01 0.00 0.00 72.50 70.91 1j8i s THR 90 CO 0.01 -0.23 -0.00 -0.22 -0.69 0.00 0.00 174.62 173.48 1j8i s LEU 91 N -2.08 3.10 0.00 4.42 2.96 -1.26 -4.91 118.68 120.90 1j8i s LEU 91 Ca 0.05 -0.32 0.00 0.00 -0.22 0.00 0.00 54.13 53.65 1j8i s LEU 91 Cb -0.08 -1.80 0.00 0.00 0.50 0.00 0.00 46.19 44.80 1j8i s LEU 91 CO 0.04 -0.02 0.42 1.07 -1.32 0.00 0.00 176.35 176.54 1j8i n THR 92 N 4.78 0.11 0.54 3.68 5.66 -1.26 -5.38 114.28 122.42 1j8i n THR 92 Ca -0.17 -0.39 0.04 0.00 -3.05 0.00 0.00 64.05 60.48 1j8i n THR 92 Cb 0.51 1.22 0.26 0.00 -1.55 0.00 0.00 70.33 70.77 1j8i n THR 92 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63