#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 3.18 3.56 2.92 0.00 -1.26 -5.18 105.19 108.41 1j8i n GLY 2 Ca 0.00 -0.74 -0.26 0.00 0.00 0.00 0.00 46.02 45.02 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 0.29 -4.67 1.61 7.64 -1.26 -5.02 113.62 112.21 1j8i n SER 3 Ca 0.00 -1.55 -0.41 0.00 1.01 0.00 0.00 58.87 57.92 1j8i n SER 3 Cb 0.00 -0.88 -0.05 0.00 -1.01 0.00 0.00 64.21 62.27 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 -5.54 4.27 0.10 1.43 -1.05 -1.26 -5.04 118.70 111.61 1j8i s GLU 4 Ca 0.68 0.84 0.02 0.00 -0.15 0.00 0.00 54.97 56.37 1j8i s GLU 4 Cb -0.02 -3.57 -0.04 0.00 -0.44 0.00 0.00 34.13 30.06 1j8i s GLU 4 CO 0.47 -0.27 -0.08 0.08 0.95 0.00 0.00 175.26 176.42 1j8i s VAL 5 N 1.97 0.78 0.00 1.83 1.01 -1.26 -4.67 120.40 120.06 1j8i s VAL 5 Ca 0.34 -1.87 0.00 0.00 0.00 0.00 0.00 61.98 60.45 1j8i s VAL 5 Cb -0.16 -1.61 0.00 0.00 0.00 0.00 0.00 36.38 34.61 1j8i s VAL 5 CO 0.12 -0.79 0.00 -0.24 0.00 0.00 0.00 175.10 174.19 1j8i n SER 6 N 0.09 0.00 -0.07 3.32 2.88 -1.26 -4.71 113.62 113.87 1j8i n SER 6 Ca -0.13 0.00 -0.06 0.00 -1.33 0.00 0.00 58.87 57.35 1j8i n SER 6 Cb 0.60 0.00 -0.11 0.00 -0.75 0.00 0.00 64.21 63.95 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 1.70 -4.36 -3.46 9.92 -1.26 -5.01 116.55 114.08 1j8i n ASP 7 Ca 0.00 0.00 -0.31 0.00 -0.53 0.00 0.00 54.79 53.95 1j8i n ASP 7 Cb 0.00 0.84 0.21 0.00 -0.64 0.00 0.00 41.12 41.53 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 -2.49 -1.91 0.01 -1.24 2.85 -1.26 -5.01 118.16 109.11 1j8i n LYS 8 Ca -0.22 -0.53 0.00 0.00 -1.05 0.00 0.00 58.31 56.51 1j8i n LYS 8 Cb 0.93 -1.89 0.00 0.00 -0.65 0.00 0.00 35.03 33.42 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 -3.20 0.00 -0.09 -1.58 0.00 -1.26 -4.98 116.66 105.55 1j8i n ARG 9 Ca 0.02 0.00 -0.14 0.00 -0.00 0.00 0.00 57.85 57.73 1j8i n ARG 9 Cb 0.59 -0.04 -0.08 0.00 0.00 0.00 0.00 32.46 32.93 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 -2.59 0.98 -2.38 5.15 -1.04 -1.26 -5.09 114.28 108.05 1j8i n THR 10 Ca 0.00 -0.34 0.00 0.00 -2.04 0.00 0.00 64.05 61.67 1j8i n THR 10 Cb 0.00 -1.26 0.00 0.00 -1.82 0.00 0.00 70.33 67.25 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 -1.95 0.00 0.24 -1.26 -4.77 118.33 110.59 1j8i n VAL 12 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.30 1j8i n VAL 12 Cb 0.00 -0.20 0.00 0.00 -1.47 0.00 0.00 33.84 32.17 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 0.00 0.00 -4.24 -1.34 7.64 -1.26 -5.02 113.62 109.40 1j8i n SER 13 Ca 0.00 -0.32 -0.39 0.00 1.01 0.00 0.00 58.87 59.17 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 4.97 0.00 -3.43 1.43 -1.26 -4.32 118.68 116.06 1j8i s LEU 14 Ca 0.00 -1.52 0.00 0.00 -1.03 0.00 0.00 54.13 51.58 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 -0.49 0.00 0.41 0.23 0.00 0.00 176.35 176.50 1j8i n THR 15 N 4.83 0.00 -0.89 5.49 -1.04 0.31 -4.68 114.28 118.31 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 -3.38 12.58 5.66 -1.26 -4.91 114.28 122.96 1j8i n THR 16 Ca 0.00 0.00 -0.20 0.00 -3.05 0.00 0.00 64.05 60.80 1j8i n THR 16 Cb 0.00 -0.03 -0.09 0.00 -1.55 0.00 0.00 70.33 68.66 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 -0.07 0.62 -0.64 1.09 -2.07 -1.26 -5.05 119.66 112.28 1j8i s GLN 17 Ca 0.00 -0.97 -0.26 0.00 -1.82 0.00 0.00 55.36 52.31 1j8i s GLN 17 Cb 0.00 -0.85 -0.23 0.00 -1.09 0.00 0.00 33.01 30.84 1j8i s GLN 17 CO 0.00 -1.20 1.85 -2.13 -1.32 0.00 0.00 175.29 172.49 1j8i n ARG 18 N 4.19 0.84 -2.14 9.60 0.63 -1.26 -4.90 116.66 123.62 1j8i n ARG 18 Ca 0.11 -1.67 -0.38 0.00 -0.92 0.00 0.00 57.85 55.00 1j8i n ARG 18 Cb 0.43 -3.07 -0.00 0.00 0.45 0.00 0.00 32.46 30.27 1j8i n ARG 18 CO 0.00 0.00 0.00 -0.51 -2.51 0.00 0.00 177.63 174.61 1j8i s LEU 19 N 4.84 4.10 0.12 6.15 1.02 -1.26 -4.97 118.68 128.68 1j8i s LEU 19 Ca 0.67 2.48 -0.30 0.00 0.02 0.00 0.00 54.13 56.99 1j8i s LEU 19 Cb 0.09 -4.09 -0.07 0.00 0.02 0.00 0.00 46.19 42.15 1j8i s LEU 19 CO 0.21 -0.92 1.14 -2.16 0.02 0.00 0.00 176.35 174.64 1j8i s PRO 20 N -2.49 4.51 0.39 1.29 0.04 -1.26 -4.91 135.00 132.57 1j8i s PRO 20 Ca 0.61 1.74 0.15 0.00 0.04 0.00 0.00 61.00 63.54 1j8i s PRO 20 Cb -0.33 -3.31 1.00 0.00 0.04 0.00 0.00 34.50 31.89 1j8i s PRO 20 CO 0.42 -0.09 1.83 -0.24 0.04 0.00 0.00 177.00 178.96 1j8i h VAL 21 N 4.11 0.68 -0.06 -0.36 3.04 -1.93 1.06 116.25 122.79 1j8i h VAL 21 Ca -0.43 -0.17 0.02 0.00 -1.01 0.00 0.00 66.70 65.11 1j8i h VAL 21 Cb 1.21 0.13 -0.00 0.00 -2.01 0.00 0.00 31.29 30.62 1j8i h VAL 21 CO 0.76 0.09 0.07 -1.28 -1.01 0.00 0.00 177.57 176.20 1j8i h SER 22 N 0.50 0.00 1.04 3.17 0.87 -2.00 0.29 113.55 117.42 1j8i h SER 22 Ca 0.51 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 61.07 1j8i h SER 22 Cb 1.13 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.09 1j8i h SER 22 CO -0.23 0.00 -0.77 0.03 -0.53 0.00 0.00 176.83 175.33 1j8i h ARG 23 N 0.00 0.00 -6.36 2.24 -0.00 0.78 -3.46 114.38 107.57 1j8i h ARG 23 Ca 0.03 0.00 -0.54 0.00 -0.50 0.00 0.00 59.98 58.97 1j8i h ARG 23 Cb 0.16 0.00 -0.02 0.00 0.00 0.00 0.00 29.97 30.11 1j8i h ARG 23 CO -0.00 0.00 -0.19 0.42 0.00 0.00 0.00 179.97 180.20 1j8i s ILE 24 N -3.27 5.05 0.00 2.04 1.01 0.10 -3.49 121.20 122.63 1j8i s ILE 24 Ca 0.03 0.16 0.00 0.00 0.00 0.00 0.00 60.65 60.83 1j8i s ILE 24 Cb 0.11 -3.66 0.00 0.00 0.01 0.00 0.00 42.46 38.91 1j8i s ILE 24 CO 0.75 -0.13 0.00 1.17 0.00 0.00 0.00 174.94 176.73 1j8i n LYS 25 N -0.37 0.00 -4.56 2.79 0.00 0.27 -4.73 118.16 111.56 1j8i n LYS 25 Ca -0.01 0.00 -0.26 0.00 0.00 0.00 0.00 58.31 58.03 1j8i n LYS 25 Cb 0.53 -0.16 -0.11 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 -0.77 2.07 0.08 3.15 -1.32 0.29 -4.54 115.64 114.61 1j8i s THR 26 Ca 0.00 -2.11 -0.00 0.00 -1.21 0.00 0.00 61.69 58.37 1j8i s THR 26 Cb 0.00 -2.78 -0.04 0.00 -1.51 0.00 0.00 72.50 68.16 1j8i s THR 26 CO 0.00 -0.12 -0.02 -0.72 -2.21 0.00 0.00 174.62 171.55 1j8i s TYR 27 N -2.70 0.70 -0.09 9.09 1.13 -1.26 0.20 117.35 124.42 1j8i s TYR 27 Ca 0.33 -1.06 -0.04 0.00 -1.41 0.00 0.00 57.07 54.90 1j8i s TYR 27 Cb 0.06 -0.45 0.05 0.00 -1.10 0.00 0.00 41.96 40.52 1j8i s TYR 27 CO 0.17 -0.34 0.18 0.99 -2.51 0.00 0.00 175.55 174.03 1j8i s THR 28 N -3.86 -0.23 -0.12 -3.49 2.01 0.30 -4.94 115.64 105.30 1j8i s THR 28 Ca 0.12 0.30 -0.04 0.00 0.31 0.00 0.00 61.69 62.38 1j8i s THR 28 Cb 0.07 -0.31 -0.04 0.00 0.01 0.00 0.00 72.50 72.24 1j8i s THR 28 CO -0.06 0.13 0.04 -0.63 -0.69 0.00 0.00 174.62 173.41 1j8i s ILE 29 N 2.04 4.66 0.25 1.82 1.09 -1.26 0.18 121.20 129.97 1j8i s ILE 29 Ca -0.00 -0.11 0.06 0.00 -1.10 0.00 0.00 60.65 59.50 1j8i s ILE 29 Cb -0.12 -3.01 -0.03 0.00 -1.06 0.00 0.00 42.46 38.24 1j8i s ILE 29 CO -0.06 0.57 0.30 0.42 -0.10 0.00 0.00 174.94 176.07 1j8i s THR 30 N -0.55 4.81 -0.00 2.92 -4.23 -0.55 -4.96 115.64 113.08 1j8i s THR 30 Ca 0.10 -1.16 0.02 0.00 -1.18 0.00 0.00 61.69 59.47 1j8i s THR 30 Cb -0.12 -3.64 -0.03 0.00 1.34 0.00 0.00 72.50 70.05 1j8i s THR 30 CO 0.02 -0.32 0.05 -0.62 -0.54 0.00 0.00 174.62 173.21 1j8i n GLU 31 N -1.34 0.13 -0.23 3.99 -0.58 -1.26 -3.91 120.64 117.44 1j8i n GLU 31 Ca -0.08 -0.02 -0.07 0.00 -0.42 0.00 0.00 57.16 56.57 1j8i n GLU 31 Cb 0.58 -1.04 0.06 0.00 -0.57 0.00 0.00 31.44 30.46 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 2.37 -2.67 0.46 0.62 0.00 -1.26 -4.52 105.19 100.19 1j8i n GLY 32 Ca -0.00 -1.43 0.24 0.00 0.00 0.00 0.00 46.02 44.82 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 -1.53 0.00 0.52 1.61 0.02 -2.05 0.39 113.55 112.51 1j8i h SER 33 Ca -0.10 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 60.83 1j8i h SER 33 Cb 0.30 0.00 0.01 0.00 0.14 0.00 0.00 62.40 62.85 1j8i h SER 33 CO 0.06 0.00 -0.25 -0.07 -1.14 0.00 0.00 176.83 175.44 1j8i h LEU 34 N 0.00 -0.59 -3.84 5.07 4.07 -1.93 -3.46 115.31 114.63 1j8i h LEU 34 Ca 0.35 -0.06 -0.52 0.00 0.08 0.00 0.00 57.88 57.73 1j8i h LEU 34 Cb 2.08 0.15 -0.01 0.00 1.08 0.00 0.00 40.66 43.96 1j8i h LEU 34 CO -0.00 -0.23 -0.91 -1.14 -1.08 0.00 0.00 178.44 175.07 1j8i n ARG 35 N -5.29 -0.52 -4.12 1.13 0.63 0.14 -4.94 116.66 103.70 1j8i n ARG 35 Ca -0.11 0.12 -0.11 0.00 -0.92 0.00 0.00 57.85 56.83 1j8i n ARG 35 Cb 0.32 -2.00 -0.10 0.00 0.45 0.00 0.00 32.46 31.12 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 -3.53 0.78 -0.32 5.13 0.00 -1.25 -4.74 121.76 117.83 1j8i s ALA 36 Ca 0.35 -1.13 -0.16 0.00 0.00 0.00 0.00 51.96 51.02 1j8i s ALA 36 Cb -0.19 0.13 -0.02 0.00 0.00 0.00 0.00 23.12 23.04 1j8i s ALA 36 CO 0.85 -0.18 0.39 0.14 0.00 0.00 0.00 175.76 176.96 1j8i s VAL 37 N -2.88 5.14 -0.14 0.00 -7.23 0.10 -1.48 120.40 113.92 1j8i s VAL 37 Ca 0.04 0.25 -0.15 0.00 -1.81 0.00 0.00 61.98 60.30 1j8i s VAL 37 Cb 0.00 -3.81 -0.05 0.00 0.56 0.00 0.00 36.38 33.09 1j8i s VAL 37 CO -0.04 -0.04 0.36 -0.63 -0.31 0.00 0.00 175.10 174.44 1j8i s ILE 38 N 2.10 5.26 -0.25 -0.62 -1.09 0.47 -0.41 121.20 126.66 1j8i s ILE 38 Ca 0.14 0.69 -0.04 0.00 -2.23 0.00 0.00 60.65 59.20 1j8i s ILE 38 Cb -0.16 -3.69 0.01 0.00 -1.58 0.00 0.00 42.46 37.03 1j8i s ILE 38 CO 0.11 0.38 -0.01 -0.36 -1.23 0.00 0.00 174.94 173.83 1j8i s PHE 39 N 0.42 3.04 -0.23 3.97 0.08 0.77 0.11 117.98 126.14 1j8i s PHE 39 Ca 0.20 -1.10 -0.09 0.00 0.12 0.00 0.00 56.93 56.06 1j8i s PHE 39 Cb -0.14 -2.14 -0.04 0.00 -0.57 0.00 0.00 43.02 40.14 1j8i s PHE 39 CO 0.06 -0.60 0.10 0.42 -0.10 0.00 0.00 175.22 175.11 1j8i s ILE 40 N 1.45 4.82 0.45 0.64 1.01 0.53 -1.03 121.20 129.07 1j8i s ILE 40 Ca 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 60.65 60.69 1j8i s ILE 40 Cb -0.16 -3.23 0.00 0.00 0.01 0.00 0.00 42.46 39.08 1j8i s ILE 40 CO -0.02 0.36 0.67 0.42 0.00 0.00 0.00 174.94 176.37 1j8i s THR 41 N 1.16 3.81 0.51 2.92 -4.23 -0.72 0.98 115.64 120.06 1j8i s THR 41 Ca 0.05 -0.56 0.21 0.00 -1.18 0.00 0.00 61.69 60.22 1j8i s THR 41 Cb -0.14 -3.40 0.28 0.00 1.34 0.00 0.00 72.50 70.57 1j8i s THR 41 CO 0.04 -0.27 2.13 0.07 -0.54 0.00 0.00 174.62 176.05 1j8i h LYS 42 N 0.39 0.00 0.00 3.99 2.10 -1.84 0.12 116.57 121.33 1j8i h LYS 42 Ca -0.45 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.18 1j8i h LYS 42 Cb 1.26 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 32.59 1j8i h LYS 42 CO 0.56 0.06 -0.06 -0.09 -2.00 0.00 0.00 179.45 177.93 1j8i h ARG 43 N 0.00 0.00 0.00 0.07 2.43 -1.93 -3.46 114.38 111.49 1j8i h ARG 43 Ca -0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 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 0.01 0.06 0.00 0.41 -1.51 0.00 0.00 179.97 178.94 1j8i n GLY 44 N -0.09 0.52 3.64 2.80 0.00 0.42 -5.05 105.19 107.43 1j8i n GLY 44 Ca -0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 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 3.94 -0.12 0.99 2.96 -1.26 -4.77 118.68 120.43 1j8i s LEU 45 Ca 0.00 1.08 -0.04 0.00 -0.22 0.00 0.00 54.13 54.95 1j8i s LEU 45 Cb 0.00 -3.54 -0.04 0.00 0.50 0.00 0.00 46.19 43.11 1j8i s LEU 45 CO 0.00 -0.88 0.04 -0.54 -1.32 0.00 0.00 176.35 173.65 1j8i s LYS 46 N 3.66 3.32 0.27 1.98 1.02 -1.26 -1.76 119.74 126.98 1j8i s LYS 46 Ca 0.46 -0.34 0.02 0.00 0.02 0.00 0.00 55.97 56.13 1j8i s LYS 46 Cb -0.13 -2.97 -0.05 0.00 -0.52 0.00 0.00 37.83 34.16 1j8i s LYS 46 CO 0.15 0.61 0.08 0.54 -0.92 0.00 0.00 175.35 175.81 1j8i s VAL 47 N -0.60 0.79 0.17 3.17 0.11 -0.19 -4.38 120.40 119.46 1j8i s VAL 47 Ca 0.11 -2.00 0.09 0.00 -2.93 0.00 0.00 61.98 57.25 1j8i s VAL 47 Cb -0.12 -2.65 -0.04 0.00 -1.53 0.00 0.00 36.38 32.04 1j8i s VAL 47 CO 0.02 -0.04 -0.13 0.00 -3.33 0.00 0.00 175.10 171.63 1j8i s ALA 49 N -1.58 -1.01 -0.04 0.00 0.00 0.46 -0.53 121.76 119.05 1j8i s ALA 49 Ca 0.23 0.28 -0.26 0.00 0.00 0.00 0.00 51.96 52.22 1j8i s ALA 49 Cb -0.09 0.38 -0.03 0.00 0.00 0.00 0.00 23.12 23.38 1j8i s ALA 49 CO 0.14 -0.48 0.79 -0.51 0.00 0.00 0.00 175.76 175.70 1j8i s ASP 50 N -2.08 7.12 0.00 0.00 1.01 -1.26 -0.72 116.67 120.74 1j8i s ASP 50 Ca -0.04 1.35 0.22 0.00 0.71 0.00 0.00 52.55 54.79 1j8i s ASP 50 Cb -0.01 -2.47 1.32 0.00 1.01 0.00 0.00 42.92 42.78 1j8i s ASP 50 CO -0.03 -0.16 1.72 -0.81 0.21 0.00 0.00 175.17 176.09 1j8i n PRO 51 N 3.80 0.75 0.06 8.23 -0.04 -1.26 -2.46 135.00 144.08 1j8i n PRO 51 Ca 0.01 0.00 0.13 0.00 -0.04 0.00 0.00 63.50 63.60 1j8i n PRO 51 Cb 0.51 -1.46 0.42 0.00 -0.04 0.00 0.00 33.50 32.93 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 -0.96 0.18 -2.85 0.54 -0.06 -1.26 -4.75 117.38 108.22 1j8i n GLN 52 Ca 0.17 0.13 -0.41 0.00 -2.00 0.00 0.00 57.00 54.89 1j8i n GLN 52 Cb 0.08 -1.69 -0.05 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 3.30 0.12 1.69 0.00 -1.03 -4.96 121.76 117.80 1j8i s ALA 53 Ca 0.11 0.43 -0.13 0.00 0.00 0.00 0.00 51.96 52.37 1j8i s ALA 53 Cb 0.15 -3.15 -0.06 0.00 0.00 0.00 0.00 23.12 20.05 1j8i s ALA 53 CO 0.60 -0.00 1.45 1.15 0.00 0.00 0.00 175.76 178.96 1j8i h THR 54 N 4.15 1.29 -0.43 0.00 2.02 -1.90 -1.83 112.91 116.20 1j8i h THR 54 Ca -0.43 -1.50 0.01 0.00 0.77 0.00 0.00 66.41 65.26 1j8i h THR 54 Cb 1.21 1.48 -0.02 0.00 -1.74 0.00 0.00 68.15 69.07 1j8i h THR 54 CO 0.72 0.49 0.29 4.11 0.37 0.00 0.00 175.52 181.50 1j8i h TRP 55 N 0.61 0.52 -0.14 3.16 5.08 -1.97 0.51 115.95 123.72 1j8i h TRP 55 Ca 0.05 0.01 -0.03 0.00 1.08 0.00 0.00 58.89 60.00 1j8i h TRP 55 Cb 0.91 -0.18 -0.00 0.00 -3.00 0.00 0.00 29.16 26.90 1j8i h TRP 55 CO 0.07 0.32 -0.05 0.28 -1.28 0.00 0.00 178.44 177.78 1j8i h VAL 56 N 0.56 1.30 -0.42 0.12 2.07 -1.80 0.24 116.25 118.31 1j8i h VAL 56 Ca 0.16 -1.05 -0.06 0.00 0.82 0.00 0.00 66.70 66.58 1j8i h VAL 56 Cb -0.02 1.72 -0.02 0.00 -1.52 0.00 0.00 31.29 31.45 1j8i h VAL 56 CO -0.04 0.30 0.02 0.03 0.02 0.00 0.00 177.57 177.91 1j8i h ARG 57 N -0.05 0.66 -0.22 1.57 3.08 -0.42 0.46 114.38 119.46 1j8i h ARG 57 Ca 0.03 -0.15 -0.10 0.00 0.07 0.00 0.00 59.98 59.83 1j8i h ARG 57 Cb 0.50 -0.09 -0.00 0.00 0.08 0.00 0.00 29.97 30.45 1j8i h ARG 57 CO 0.02 0.67 -0.24 0.22 -1.07 0.00 0.00 179.97 179.56 1j8i h ASP 58 N 0.63 0.59 -0.31 7.04 3.58 0.12 -2.13 116.42 125.94 1j8i h ASP 58 Ca 0.13 -0.48 -0.10 0.00 0.42 0.00 0.00 57.03 57.00 1j8i h ASP 58 Cb 0.36 -0.17 -0.02 0.00 1.72 0.00 0.00 39.33 41.23 1j8i h ASP 58 CO 0.01 0.95 -0.14 0.58 -2.88 0.00 0.00 179.24 177.76 1j8i h VAL 59 N 0.24 1.26 -0.96 2.25 2.07 -0.17 -2.50 116.25 118.43 1j8i h VAL 59 Ca 0.03 -1.21 0.03 0.00 0.82 0.00 0.00 66.70 66.37 1j8i h VAL 59 Cb 0.80 1.10 -0.05 0.00 -1.52 0.00 0.00 31.29 31.61 1j8i h VAL 59 CO 0.06 0.41 0.63 0.58 0.02 0.00 0.00 177.57 179.27 1j8i h VAL 60 N 0.68 1.20 -0.53 2.57 2.07 0.04 0.85 116.25 123.13 1j8i h VAL 60 Ca 0.11 -0.43 0.00 0.00 0.82 0.00 0.00 66.70 67.20 1j8i h VAL 60 Cb 0.63 -0.16 -0.03 0.00 -1.52 0.00 0.00 31.29 30.21 1j8i h VAL 60 CO 0.04 0.23 0.34 -0.09 0.02 0.00 0.00 177.57 178.11 1j8i h ARG 61 N 1.25 0.70 -0.09 1.57 9.65 -0.95 -2.19 114.38 124.32 1j8i h ARG 61 Ca 0.37 -0.05 -0.18 0.00 -1.10 0.00 0.00 59.98 59.02 1j8i h ARG 61 Cb -0.06 -0.15 -0.00 0.00 -1.39 0.00 0.00 29.97 28.36 1j8i h ARG 61 CO -0.11 0.47 -0.71 1.03 2.80 0.00 0.00 179.97 183.46 1j8i h SER 62 N 0.71 0.49 -0.76 -3.80 0.87 -1.06 -3.01 113.55 106.99 1j8i h SER 62 Ca 0.19 -0.31 0.13 0.00 -1.23 0.00 0.00 61.79 60.57 1j8i h SER 62 Cb -0.07 -0.14 -0.09 0.00 -0.44 0.00 0.00 62.40 61.66 1j8i h SER 62 CO -0.04 1.05 0.34 0.24 -0.53 0.00 0.00 176.83 177.89 1j8i h MET 63 N 0.29 0.51 -0.06 2.24 2.86 0.12 0.40 114.93 121.29 1j8i h MET 63 Ca -0.03 -0.03 -0.11 0.00 -2.06 0.00 0.00 59.70 57.47 1j8i h MET 63 Cb 1.28 -0.12 -0.01 0.00 0.06 0.00 0.00 31.60 32.81 1j8i h MET 63 CO 0.12 0.34 -0.48 0.22 1.06 0.00 0.00 176.91 178.18 1j8i h ASP 64 N 0.53 0.16 -0.33 1.22 1.82 -1.38 0.30 116.42 118.74 1j8i h ASP 64 Ca 0.40 -0.07 -0.07 0.00 -0.39 0.00 0.00 57.03 56.90 1j8i h ASP 64 Cb 0.55 -0.05 -0.01 0.00 0.68 0.00 0.00 39.33 40.51 1j8i h ASP 64 CO -0.35 0.62 -0.08 -0.09 -1.61 0.00 0.00 179.24 177.73 1j8i h ARG 65 N 0.12 0.63 0.00 0.28 2.43 -0.42 1.29 114.38 118.71 1j8i h ARG 65 Ca 0.01 -0.24 -0.15 0.00 -0.81 0.00 0.00 59.98 58.79 1j8i h ARG 65 Cb 0.89 -0.04 -0.02 0.00 -0.42 0.00 0.00 29.97 30.38 1j8i h ARG 65 CO 0.07 0.80 -0.71 1.57 -1.51 0.00 0.00 179.97 180.20 1j8i h LYS 66 N 0.41 0.00 -1.05 0.20 2.10 -0.23 -3.23 116.57 114.77 1j8i h LYS 66 Ca 0.08 0.00 -0.58 0.00 -2.00 0.00 0.00 60.65 58.15 1j8i h LYS 66 Cb 0.57 0.00 -0.41 0.00 -0.90 0.00 0.00 32.23 31.49 1j8i h LYS 66 CO 0.03 0.71 -0.58 0.45 -2.00 0.00 0.00 179.45 178.06 1j8i n SER 67 N -3.48 5.20 0.14 7.07 2.88 0.11 -4.77 113.62 120.76 1j8i n SER 67 Ca 0.00 -3.75 -0.12 0.00 -1.33 0.00 0.00 58.87 53.67 1j8i n SER 67 Cb 0.75 -0.46 -0.07 0.00 -0.75 0.00 0.00 64.21 63.68 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 2.32 -0.34 -1.57 -3.46 2.35 0.16 -3.03 115.58 112.01 1j8i h ASN 68 Ca 0.38 -0.20 0.50 0.00 -0.55 0.00 0.00 56.30 56.43 1j8i h ASN 68 Cb 1.24 0.09 -0.11 0.00 0.05 0.00 0.00 38.32 39.58 1j8i h ASN 68 CO 0.88 0.11 1.07 1.07 -1.65 0.00 0.00 177.43 178.91 1j8i n THR 69 N -5.07 -0.15 -0.31 2.81 5.66 -1.26 0.55 114.28 116.51 1j8i n THR 69 Ca -0.09 1.63 0.29 0.00 -3.05 0.00 0.00 64.05 62.83 1j8i n THR 69 Cb 0.27 -2.69 0.54 0.00 -1.55 0.00 0.00 70.33 66.90 1j8i n THR 69 CO 0.00 0.00 0.00 -1.14 -3.05 0.00 0.00 175.07 170.88 1j8i n ARG 70 N -4.34 -0.06 -1.31 1.09 0.63 -1.14 -2.93 116.66 108.60 1j8i n ARG 70 Ca 0.41 1.32 -0.51 0.00 -0.92 0.00 0.00 57.85 58.15 1j8i n ARG 70 Cb 1.70 -2.35 -0.13 0.00 0.45 0.00 0.00 32.46 32.13 1j8i n ARG 70 CO 0.00 0.00 0.00 0.09 -2.51 0.00 0.00 177.63 175.21 1j8i n ASN 71 N -5.16 0.55 -2.42 6.15 3.02 0.19 0.19 115.26 117.77 1j8i n ASN 71 Ca 0.35 0.46 0.00 0.00 -0.03 0.00 0.00 54.58 55.36 1j8i n ASN 71 Cb 1.19 -0.88 0.00 0.00 -0.61 0.00 0.00 39.78 39.48 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 8.47 -0.95 0.00 6.41 3.02 -1.26 -2.32 115.26 128.62 1j8i n ASN 72 Ca 0.58 0.48 0.00 0.00 -0.03 0.00 0.00 54.58 55.60 1j8i n ASN 72 Cb -0.01 -0.97 0.00 0.00 -0.61 0.00 0.00 39.78 38.19 1j8i n ASN 72 CO 0.00 0.00 0.00 0.23 -2.62 0.00 0.00 177.26 174.87 1j8i n MET 73 N -2.41 0.00 -3.85 3.52 2.81 0.51 -4.62 117.12 113.08 1j8i n MET 73 Ca 0.00 0.00 -0.12 0.00 -1.81 0.00 0.00 57.70 55.77 1j8i n MET 73 Cb 0.48 0.00 -0.13 0.00 -0.71 0.00 0.00 33.22 32.85 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 0.00 -0.00 -0.47 2.02 -0.00 -0.98 -4.41 121.20 117.36 1j8i s ILE 74 Ca 0.00 0.00 0.06 0.00 -0.00 0.00 0.00 60.65 60.71 1j8i s ILE 74 Cb 0.00 -0.09 0.30 0.00 -0.00 0.00 0.00 42.46 42.66 1j8i s ILE 74 CO 0.00 0.00 1.06 0.00 -0.00 0.00 0.00 174.94 176.00 1j8i n GLN 75 N 3.05 0.93 -3.63 0.37 6.02 -1.26 -5.05 117.38 117.81 1j8i n GLN 75 Ca -0.12 -1.84 -0.12 0.00 -0.01 0.00 0.00 57.00 54.91 1j8i n GLN 75 Cb 0.60 -1.13 -0.07 0.00 1.02 0.00 0.00 30.24 30.65 1j8i n GLN 75 CO 0.00 0.00 0.00 0.99 -1.01 0.00 0.00 177.06 177.04 1j8i s THR 76 N 0.39 0.00 0.69 5.09 2.01 -1.26 -5.15 115.64 117.40 1j8i s THR 76 Ca 0.25 0.00 -0.17 0.00 0.31 0.00 0.00 61.69 62.07 1j8i s THR 76 Cb 0.27 -1.00 -0.13 0.00 0.01 0.00 0.00 72.50 71.65 1j8i s THR 76 CO -0.11 0.00 -0.19 2.29 -0.69 0.00 0.00 174.62 175.92 1j8i n LYS 77 N 2.68 0.06 -2.50 4.92 2.85 -1.26 -4.85 118.16 120.05 1j8i n LYS 77 Ca -0.14 0.03 -0.41 0.00 -1.05 0.00 0.00 58.31 56.74 1j8i n LYS 77 Cb 0.56 -1.16 -0.04 0.00 -0.65 0.00 0.00 35.03 33.74 1j8i n LYS 77 CO 0.00 0.00 0.00 -1.25 -0.05 0.00 0.00 177.40 176.10 1j8i s PRO 78 N -1.62 4.62 1.34 -1.58 0.04 -1.26 -5.03 135.00 131.51 1j8i s PRO 78 Ca 0.54 1.75 -0.21 0.00 0.04 0.00 0.00 61.00 63.12 1j8i s PRO 78 Cb -0.38 -3.24 0.34 0.00 0.04 0.00 0.00 34.50 31.26 1j8i s PRO 78 CO 0.69 0.15 1.00 0.95 0.04 0.00 0.00 177.00 179.83 1j8i s THR 79 N -0.66 1.37 0.00 1.26 -4.23 -1.26 -5.05 115.64 107.06 1j8i s THR 79 Ca 0.47 0.00 0.00 0.00 -1.18 0.00 0.00 61.69 60.98 1j8i s THR 79 Cb -0.30 -2.23 0.00 0.00 1.34 0.00 0.00 72.50 71.31 1j8i s THR 79 CO 0.37 0.00 0.00 0.61 -0.54 0.00 0.00 174.62 175.06 1j8i n GLY 80 N 0.50 0.91 0.00 3.99 0.00 -1.26 -5.14 105.19 104.19 1j8i n GLY 80 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.15 1j8i n GLY 80 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 1j8i n THR 81 N 0.00 0.00 -4.16 2.61 5.66 -1.26 -5.19 114.28 111.94 1j8i n THR 81 Ca 0.00 0.00 -0.11 0.00 -3.05 0.00 0.00 64.05 60.89 1j8i n THR 81 Cb 0.00 0.00 -0.09 0.00 -1.55 0.00 0.00 70.33 68.69 1j8i n THR 81 CO 0.00 0.00 0.00 -1.58 -3.05 0.00 0.00 175.07 170.44 1j8i s GLN 82 N 3.83 1.21 0.15 1.09 0.74 -1.26 -5.18 119.66 120.24 1j8i s GLN 82 Ca 0.00 -1.54 0.06 0.00 0.05 0.00 0.00 55.36 53.93 1j8i s GLN 82 Cb 0.00 0.30 -0.04 0.00 1.10 0.00 0.00 33.01 34.37 1j8i s GLN 82 CO 0.00 -0.41 -0.13 -1.14 -0.55 0.00 0.00 175.29 173.06 1j8i s GLN 83 N -4.12 1.10 -0.27 1.67 0.74 -1.26 -5.15 119.66 112.37 1j8i s GLN 83 Ca 0.34 -1.37 -0.38 0.00 0.05 0.00 0.00 55.36 54.00 1j8i s GLN 83 Cb 0.06 -0.89 0.15 0.00 1.10 0.00 0.00 33.01 33.44 1j8i s GLN 83 CO 0.10 0.15 1.36 -1.12 -0.55 0.00 0.00 175.29 175.23 1j8i s SER 84 N -2.81 -0.03 0.39 6.67 0.01 -1.26 -5.18 113.70 111.48 1j8i s SER 84 Ca 0.14 -0.00 0.07 0.00 1.31 0.00 0.00 55.95 57.47 1j8i s SER 84 Cb -0.02 0.03 -0.07 0.00 0.21 0.00 0.00 66.02 66.17 1j8i s SER 84 CO 0.03 -0.05 -0.01 -0.89 0.41 0.00 0.00 173.24 172.72 1j8i s THR 85 N -2.10 2.00 0.47 1.44 2.01 -1.26 -5.15 115.64 113.05 1j8i s THR 85 Ca 0.11 -2.05 0.02 0.00 0.31 0.00 0.00 61.69 60.08 1j8i s THR 85 Cb -0.01 -2.89 0.01 0.00 0.01 0.00 0.00 72.50 69.62 1j8i s THR 85 CO -0.03 -0.06 0.68 0.54 -0.69 0.00 0.00 174.62 175.06 1j8i s ASN 86 N -3.67 5.62 0.51 3.53 2.20 -1.26 -5.12 114.94 116.76 1j8i s ASN 86 Ca 0.34 0.05 0.04 0.00 -0.94 0.00 0.00 52.86 52.36 1j8i s ASN 86 Cb 0.08 -1.17 0.09 0.00 -2.00 0.00 0.00 41.25 38.25 1j8i s ASN 86 CO 0.17 -0.84 0.65 0.35 -2.94 0.00 0.00 177.10 174.49 1j8i n THR 87 N -2.11 0.00 0.00 0.54 -2.24 -1.26 -5.12 114.28 104.09 1j8i n THR 87 Ca 0.04 -1.31 0.00 0.00 -2.27 0.00 0.00 64.05 60.52 1j8i n THR 87 Cb 0.59 -0.80 0.00 0.00 -2.10 0.00 0.00 70.33 68.01 1j8i n THR 87 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1j8i n ALA 88 N -2.68 0.00 -3.68 6.98 0.00 -1.26 -5.16 120.51 114.71 1j8i n ALA 88 Ca -0.11 0.00 -0.11 0.00 0.00 0.00 0.00 53.44 53.22 1j8i n ALA 88 Cb 0.44 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 19.77 1j8i n ALA 88 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1j8i s VAL 89 N 0.00 -0.31 0.14 0.00 0.11 -1.26 -5.16 120.40 113.92 1j8i s VAL 89 Ca 0.00 0.18 0.09 0.00 -2.93 0.00 0.00 61.98 59.31 1j8i s VAL 89 Cb 0.00 -0.54 -0.04 0.00 -1.53 0.00 0.00 36.38 34.27 1j8i s VAL 89 CO 0.00 0.07 -0.20 -0.89 -3.33 0.00 0.00 175.10 170.75 1j8i s THR 90 N 2.00 1.86 -0.10 5.04 2.01 -1.26 -5.14 115.64 120.05 1j8i s THR 90 Ca -0.04 -1.79 -0.00 0.00 0.31 0.00 0.00 61.69 60.17 1j8i s THR 90 Cb -0.11 -1.78 -0.03 0.00 0.01 0.00 0.00 72.50 70.60 1j8i s THR 90 CO -0.11 -0.18 -0.08 -0.22 -0.69 0.00 0.00 174.62 173.34 1j8i s LEU 91 N -2.36 3.05 0.50 4.42 2.96 -1.26 -5.10 118.68 120.90 1j8i s LEU 91 Ca 0.13 -0.13 -0.22 0.00 -0.22 0.00 0.00 54.13 53.69 1j8i s LEU 91 Cb -0.08 -1.68 -0.06 0.00 0.50 0.00 0.00 46.19 44.87 1j8i s LEU 91 CO 0.06 0.27 1.23 0.28 -1.32 0.00 0.00 176.35 176.86 1j8i s THR 92 N -0.24 2.74 0.00 3.68 -1.32 -1.26 -5.38 115.64 113.86 1j8i s THR 92 Ca 0.03 0.54 0.00 0.00 -1.21 0.00 0.00 61.69 61.05 1j8i s THR 92 Cb -0.13 -3.27 0.00 0.00 -1.51 0.00 0.00 72.50 67.60 1j8i s THR 92 CO 0.03 -0.02 0.00 0.61 -2.21 0.00 0.00 174.62 173.02