#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j8i s GLY 2 N 0.00 0.37 0.25 2.92 0.00 -1.26 -5.09 107.32 104.50 1j8i s GLY 2 Ca 0.00 3.52 0.00 0.00 0.00 0.00 0.00 44.72 48.24 1j8i s GLY 2 CO 0.00 2.12 0.00 -1.14 0.00 0.00 0.00 173.10 174.08 1j8i n SER 3 N 1.99 -2.21 -2.89 1.64 3.41 -1.26 -5.08 113.62 109.22 1j8i n SER 3 Ca -0.12 0.48 -0.30 0.00 -0.26 0.00 0.00 58.87 58.68 1j8i n SER 3 Cb 0.57 2.29 -0.09 0.00 -0.26 0.00 0.00 64.21 66.71 1j8i n SER 3 CO 0.00 0.00 0.00 -1.84 -0.16 0.00 0.00 175.04 173.04 1j8i n GLU 4 N -2.98 0.00 -3.93 4.33 0.28 -1.26 -4.80 120.64 112.27 1j8i n GLU 4 Ca 0.00 0.00 -0.08 0.00 -0.16 0.00 0.00 57.16 56.92 1j8i n GLU 4 Cb 0.00 -0.97 -0.03 0.00 1.43 0.00 0.00 31.44 31.86 1j8i n GLU 4 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 177.13 177.51 1j8i s VAL 5 N 5.39 0.00 0.00 3.84 0.11 -1.26 -4.91 120.40 123.57 1j8i s VAL 5 Ca 0.86 -1.23 0.00 0.00 -2.93 0.00 0.00 61.98 58.68 1j8i s VAL 5 Cb -0.86 -2.19 0.00 0.00 -1.53 0.00 0.00 36.38 31.81 1j8i s VAL 5 CO 0.34 0.00 0.00 -0.24 -3.33 0.00 0.00 175.10 171.87 1j8i n SER 6 N -0.53 0.00 -0.03 3.54 2.88 -1.26 -4.73 113.62 113.49 1j8i n SER 6 Ca -0.03 0.00 -0.09 0.00 -1.33 0.00 0.00 58.87 57.42 1j8i n SER 6 Cb 0.61 0.00 -0.14 0.00 -0.75 0.00 0.00 64.21 63.92 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 0.13 0.78 -4.01 -3.46 8.00 -1.26 -4.95 116.55 111.79 1j8i n ASP 7 Ca 0.00 0.34 -0.17 0.00 0.71 0.00 0.00 54.79 55.67 1j8i n ASP 7 Cb 0.00 0.07 0.01 0.00 -0.02 0.00 0.00 41.12 41.18 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 -3.01 0.87 0.02 -1.24 2.85 -1.26 -5.10 118.16 111.29 1j8i n LYS 8 Ca -0.20 -2.36 0.00 0.00 -1.05 0.00 0.00 58.31 54.70 1j8i n LYS 8 Cb 1.07 0.16 0.00 0.00 -0.65 0.00 0.00 35.03 35.61 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 -1.52 0.00 0.00 -1.58 3.00 -1.26 -5.04 116.66 110.26 1j8i n ARG 9 Ca 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.87 1j8i n ARG 9 Cb 0.44 -0.04 0.00 0.00 0.00 0.00 0.00 32.46 32.85 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 -2.67 0.00 -3.27 5.15 -1.04 -1.26 -5.09 114.28 106.10 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 -0.27 0.00 0.00 -1.82 0.00 0.00 70.33 68.24 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 -0.06 0.00 -2.95 0.00 0.31 -1.26 -4.97 118.33 109.40 1j8i n VAL 12 Ca 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 64.34 64.40 1j8i n VAL 12 Cb 0.00 -1.01 0.00 0.00 -0.91 0.00 0.00 33.84 31.92 1j8i n VAL 12 CO 0.00 0.00 0.00 -0.24 -1.32 0.00 0.00 176.83 175.27 1j8i n SER 13 N -1.61 1.22 -4.18 4.52 2.88 -1.26 -5.02 113.62 110.17 1j8i n SER 13 Ca 0.00 -0.34 -0.39 0.00 -1.33 0.00 0.00 58.87 56.82 1j8i n SER 13 Cb 0.00 0.00 -0.10 0.00 -0.75 0.00 0.00 64.21 63.36 1j8i n SER 13 CO 0.00 0.00 0.00 -0.76 -1.23 0.00 0.00 175.04 173.05 1j8i s LEU 14 N 0.00 5.37 0.00 2.46 1.43 -1.26 -4.38 118.68 122.30 1j8i s LEU 14 Ca 0.00 -1.89 0.00 0.00 -1.03 0.00 0.00 54.13 51.21 1j8i s LEU 14 Cb 0.00 -1.92 0.00 0.00 0.03 0.00 0.00 46.19 44.30 1j8i s LEU 14 CO 0.00 -0.59 0.00 0.41 0.23 0.00 0.00 176.35 176.40 1j8i n THR 15 N 4.76 0.00 -0.52 5.49 -1.04 -0.63 -4.71 114.28 117.64 1j8i n THR 15 Ca -0.06 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.95 1j8i n THR 15 Cb 0.41 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.92 1j8i n THR 15 CO 0.00 0.00 0.00 1.07 -0.64 0.00 0.00 175.07 175.50 1j8i n THR 16 N 0.00 0.00 -3.52 12.58 5.66 -1.26 -4.93 114.28 122.81 1j8i n THR 16 Ca 0.00 0.00 -0.29 0.00 -3.05 0.00 0.00 64.05 60.71 1j8i n THR 16 Cb 0.00 0.00 -0.13 0.00 -1.55 0.00 0.00 70.33 68.65 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 0.53 -0.59 1.09 -2.07 -1.26 -5.03 119.66 112.25 1j8i s GLN 17 Ca 0.00 -1.17 -0.17 0.00 -1.82 0.00 0.00 55.36 52.20 1j8i s GLN 17 Cb 0.00 -1.39 -0.15 0.00 -1.09 0.00 0.00 33.01 30.38 1j8i s GLN 17 CO 0.00 -1.15 1.81 -2.13 -1.32 0.00 0.00 175.29 172.51 1j8i n ARG 18 N 4.35 1.23 -1.89 9.60 0.63 -1.26 -4.89 116.66 124.43 1j8i n ARG 18 Ca 0.06 -1.45 -0.41 0.00 -0.92 0.00 0.00 57.85 55.13 1j8i n ARG 18 Cb 0.38 -2.62 -0.01 0.00 0.45 0.00 0.00 32.46 30.66 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 0.56 4.35 0.11 6.15 1.02 -1.26 -4.94 118.68 124.67 1j8i s LEU 19 Ca 0.48 2.93 -0.30 0.00 0.02 0.00 0.00 54.13 57.25 1j8i s LEU 19 Cb 0.12 -3.66 -0.06 0.00 0.02 0.00 0.00 46.19 42.61 1j8i s LEU 19 CO 0.10 -0.79 1.14 -2.16 0.02 0.00 0.00 176.35 174.67 1j8i s PRO 20 N -1.71 4.51 0.46 1.29 0.04 -1.26 -4.90 135.00 133.43 1j8i s PRO 20 Ca 0.54 1.73 0.24 0.00 0.04 0.00 0.00 61.00 63.54 1j8i s PRO 20 Cb -0.45 -3.32 1.25 0.00 0.04 0.00 0.00 34.50 32.02 1j8i s PRO 20 CO 0.57 -0.10 1.85 -0.24 0.04 0.00 0.00 177.00 179.12 1j8i h VAL 21 N 4.18 0.59 -0.90 -0.36 3.04 -1.92 0.48 116.25 121.37 1j8i h VAL 21 Ca -0.43 -0.08 0.08 0.00 -1.01 0.00 0.00 66.70 65.26 1j8i h VAL 21 Cb 1.21 0.33 -0.07 0.00 -2.01 0.00 0.00 31.29 30.76 1j8i h VAL 21 CO 0.77 0.04 0.55 -1.28 -1.01 0.00 0.00 177.57 176.64 1j8i h SER 22 N 0.24 0.85 -0.25 3.17 0.87 -1.99 0.37 113.55 116.80 1j8i h SER 22 Ca 0.48 0.03 0.00 0.00 -1.23 0.00 0.00 61.79 61.07 1j8i h SER 22 Cb 1.48 -0.15 0.00 0.00 -0.44 0.00 0.00 62.40 63.29 1j8i h SER 22 CO -0.13 0.51 0.00 0.54 -0.53 0.00 0.00 176.83 177.23 1j8i n ARG 23 N -4.63 1.98 -4.67 2.24 3.00 0.17 -4.82 116.66 109.93 1j8i n ARG 23 Ca 0.14 -1.07 -0.31 0.00 -0.01 0.00 0.00 57.85 56.61 1j8i n ARG 23 Cb 0.23 -1.45 -0.13 0.00 0.00 0.00 0.00 32.46 31.11 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 -1.64 2.76 0.00 0.55 1.01 0.13 -3.37 121.20 120.64 1j8i s ILE 24 Ca 0.19 -1.19 0.00 0.00 0.00 0.00 0.00 60.65 59.65 1j8i s ILE 24 Cb 0.12 -2.16 0.00 0.00 0.01 0.00 0.00 42.46 40.43 1j8i s ILE 24 CO 0.10 0.34 0.00 1.17 0.00 0.00 0.00 174.94 176.55 1j8i n LYS 25 N 1.57 0.00 -4.51 2.79 0.00 0.14 -4.77 118.16 113.39 1j8i n LYS 25 Ca -0.16 0.00 -0.26 0.00 0.00 0.00 0.00 58.31 57.89 1j8i n LYS 25 Cb 0.52 -0.22 -0.08 0.00 0.00 0.00 0.00 35.03 35.25 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 -0.47 0.58 0.04 3.15 -1.32 -1.04 -4.23 115.64 112.35 1j8i s THR 26 Ca 0.00 -2.00 -0.04 0.00 -1.21 0.00 0.00 61.69 58.44 1j8i s THR 26 Cb 0.00 -2.34 -0.02 0.00 -1.51 0.00 0.00 72.50 68.63 1j8i s THR 26 CO 0.00 0.00 0.06 -0.72 -2.21 0.00 0.00 174.62 171.75 1j8i s TYR 27 N -3.21 0.26 -0.08 9.09 1.13 -1.26 0.72 117.35 124.01 1j8i s TYR 27 Ca 0.24 -0.60 -0.00 0.00 -1.41 0.00 0.00 57.07 55.29 1j8i s TYR 27 Cb 0.02 -0.19 0.02 0.00 -1.10 0.00 0.00 41.96 40.72 1j8i s TYR 27 CO 0.15 -0.34 -0.04 0.99 -2.51 0.00 0.00 175.55 173.79 1j8i s THR 28 N -2.66 0.68 -0.11 -3.49 2.01 0.28 -4.92 115.64 107.44 1j8i s THR 28 Ca -0.05 -0.11 -0.02 0.00 0.31 0.00 0.00 61.69 61.83 1j8i s THR 28 Cb -0.01 -0.75 -0.03 0.00 0.01 0.00 0.00 72.50 71.72 1j8i s THR 28 CO -0.05 0.30 -0.03 -0.63 -0.69 0.00 0.00 174.62 173.51 1j8i s ILE 29 N 1.57 3.99 0.36 1.82 1.01 -1.26 0.19 121.20 128.88 1j8i s ILE 29 Ca 0.00 -0.35 0.05 0.00 0.00 0.00 0.00 60.65 60.35 1j8i s ILE 29 Cb -0.13 -2.69 -0.01 0.00 0.01 0.00 0.00 42.46 39.64 1j8i s ILE 29 CO -0.04 0.56 0.52 0.42 0.00 0.00 0.00 174.94 176.40 1j8i s THR 30 N -0.42 4.10 -0.02 2.92 -4.23 -0.52 -4.97 115.64 112.51 1j8i s THR 30 Ca 0.07 -0.85 0.02 0.00 -1.18 0.00 0.00 61.69 59.74 1j8i s THR 30 Cb -0.12 -3.45 -0.03 0.00 1.34 0.00 0.00 72.50 70.24 1j8i s THR 30 CO 0.02 -0.21 0.05 -0.62 -0.54 0.00 0.00 174.62 173.32 1j8i n GLU 31 N -1.76 0.96 0.00 3.99 -0.58 -1.26 -4.04 120.64 117.96 1j8i n GLU 31 Ca -0.00 -0.02 0.00 0.00 -0.42 0.00 0.00 57.16 56.72 1j8i n GLU 31 Cb 0.58 -0.98 0.00 0.00 -0.57 0.00 0.00 31.44 30.47 1j8i n GLU 31 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1j8i n GLY 32 N 2.20 -2.51 0.02 0.62 0.00 -1.26 -4.48 105.19 99.77 1j8i n GLY 32 Ca -0.00 -0.83 0.03 0.00 0.00 0.00 0.00 46.02 45.22 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 -1.83 0.07 -0.08 1.61 7.64 -1.26 -1.83 113.62 117.94 1j8i n SER 33 Ca 0.00 0.53 -0.18 0.00 1.01 0.00 0.00 58.87 60.23 1j8i n SER 33 Cb 0.00 -0.54 -0.12 0.00 -1.01 0.00 0.00 64.21 62.54 1j8i n SER 33 CO 0.00 0.00 0.00 0.25 -3.01 0.00 0.00 175.04 172.28 1j8i h LEU 34 N 0.00 0.02 -3.95 -3.43 5.85 -1.94 -3.48 115.31 108.39 1j8i h LEU 34 Ca 0.00 -0.79 -0.59 0.00 0.84 0.00 0.00 57.88 57.35 1j8i h LEU 34 Cb 0.09 -0.01 -0.02 0.00 0.37 0.00 0.00 40.66 41.10 1j8i h LEU 34 CO 0.00 1.23 -1.01 -1.14 -0.34 0.00 0.00 178.44 177.18 1j8i n ARG 35 N -4.51 -0.34 -4.43 1.25 0.63 -0.76 -4.94 116.66 103.56 1j8i n ARG 35 Ca -0.20 0.11 -0.26 0.00 -0.92 0.00 0.00 57.85 56.59 1j8i n ARG 35 Cb 0.58 -2.34 -0.11 0.00 0.45 0.00 0.00 32.46 31.04 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 -3.49 2.65 -0.14 5.13 0.00 -1.26 -4.75 121.76 119.89 1j8i s ALA 36 Ca 0.44 -1.72 -0.14 0.00 0.00 0.00 0.00 51.96 50.54 1j8i s ALA 36 Cb -0.24 -0.33 -0.05 0.00 0.00 0.00 0.00 23.12 22.50 1j8i s ALA 36 CO 0.95 0.37 0.29 0.14 0.00 0.00 0.00 175.76 177.52 1j8i s VAL 37 N -2.00 5.29 -0.14 0.00 -7.23 -0.02 -1.44 120.40 114.86 1j8i s VAL 37 Ca 0.25 0.56 -0.03 0.00 -1.81 0.00 0.00 61.98 60.94 1j8i s VAL 37 Cb -0.07 -3.63 -0.03 0.00 0.56 0.00 0.00 36.38 33.22 1j8i s VAL 37 CO 0.12 0.42 -0.03 -0.63 -0.31 0.00 0.00 175.10 174.67 1j8i s ILE 38 N 0.25 3.95 -0.24 -0.62 -1.09 0.51 0.13 121.20 124.08 1j8i s ILE 38 Ca 0.17 -0.35 -0.04 0.00 -2.23 0.00 0.00 60.65 58.21 1j8i s ILE 38 Cb -0.13 -2.71 0.01 0.00 -1.58 0.00 0.00 42.46 38.04 1j8i s ILE 38 CO 0.05 0.52 -0.03 -0.36 -1.23 0.00 0.00 174.94 173.88 1j8i s PHE 39 N 0.11 3.03 -0.22 3.97 0.08 0.41 0.10 117.98 125.46 1j8i s PHE 39 Ca -0.00 -1.19 -0.12 0.00 0.12 0.00 0.00 56.93 55.74 1j8i s PHE 39 Cb -0.13 -2.11 -0.05 0.00 -0.57 0.00 0.00 43.02 40.15 1j8i s PHE 39 CO 0.03 -0.63 0.22 0.42 -0.10 0.00 0.00 175.22 175.16 1j8i s ILE 40 N 1.42 5.33 0.50 0.64 1.01 0.22 -0.36 121.20 129.96 1j8i s ILE 40 Ca 0.03 0.33 -0.01 0.00 0.00 0.00 0.00 60.65 61.00 1j8i s ILE 40 Cb -0.16 -3.56 0.00 0.00 0.01 0.00 0.00 42.46 38.76 1j8i s ILE 40 CO -0.03 0.34 0.75 0.42 0.00 0.00 0.00 174.94 176.42 1j8i s THR 41 N 0.97 3.74 0.43 2.92 -4.23 0.24 0.29 115.64 120.00 1j8i s THR 41 Ca 0.11 -0.37 0.09 0.00 -1.18 0.00 0.00 61.69 60.34 1j8i s THR 41 Cb -0.13 -3.42 0.26 0.00 1.34 0.00 0.00 72.50 70.55 1j8i s THR 41 CO 0.04 -0.33 2.07 0.11 -0.54 0.00 0.00 174.62 175.97 1j8i h LYS 42 N 0.19 0.42 0.00 3.99 1.79 -1.85 0.11 116.57 121.21 1j8i h LYS 42 Ca -0.45 -0.03 -0.01 0.00 -2.18 0.00 0.00 60.65 57.98 1j8i h LYS 42 Cb 1.26 -0.09 -0.00 0.00 -1.58 0.00 0.00 32.23 31.82 1j8i h LYS 42 CO 0.58 0.29 -0.04 -0.09 -1.08 0.00 0.00 179.45 179.11 1j8i h ARG 43 N 0.43 0.00 0.00 3.15 1.12 -1.93 -3.45 114.38 113.69 1j8i h ARG 43 Ca 0.11 0.00 0.00 0.00 -1.11 0.00 0.00 59.98 58.98 1j8i h ARG 43 Cb -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 29.97 29.94 1j8i h ARG 43 CO -0.02 0.04 0.00 0.41 -3.11 0.00 0.00 179.97 177.29 1j8i n GLY 44 N -0.95 0.71 3.72 2.80 0.00 0.37 -5.08 105.19 106.77 1j8i n GLY 44 Ca -0.02 0.00 -0.41 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 4.41 -0.14 0.99 2.96 -1.25 -4.76 118.68 120.89 1j8i s LEU 45 Ca 0.00 1.57 0.01 0.00 -0.22 0.00 0.00 54.13 55.50 1j8i s LEU 45 Cb 0.00 -3.42 0.00 0.00 0.50 0.00 0.00 46.19 43.27 1j8i s LEU 45 CO 0.00 -0.13 -0.18 -1.59 -1.32 0.00 0.00 176.35 173.13 1j8i s LYS 46 N 0.49 3.16 0.23 1.98 -2.85 -1.26 0.79 119.74 122.29 1j8i s LYS 46 Ca 0.46 -0.79 0.12 0.00 -1.00 0.00 0.00 55.97 54.76 1j8i s LYS 46 Cb -0.21 -2.54 -0.05 0.00 -2.06 0.00 0.00 37.83 32.97 1j8i s LYS 46 CO 0.26 0.04 -0.22 0.54 0.10 0.00 0.00 175.35 176.07 1j8i s VAL 47 N 0.72 2.40 -0.01 1.79 0.11 0.51 -4.44 120.40 121.47 1j8i s VAL 47 Ca -0.08 -2.18 -0.00 0.00 -2.93 0.00 0.00 61.98 56.79 1j8i s VAL 47 Cb -0.16 -2.19 -0.04 0.00 -1.53 0.00 0.00 36.38 32.46 1j8i s VAL 47 CO 0.01 -0.23 0.05 0.00 -3.33 0.00 0.00 175.10 171.60 1j8i s ALA 49 N -1.13 -0.22 0.11 0.00 0.00 0.34 -1.60 121.76 119.26 1j8i s ALA 49 Ca 0.21 -0.41 -0.28 0.00 0.00 0.00 0.00 51.96 51.48 1j8i s ALA 49 Cb -0.12 0.26 -0.06 0.00 0.00 0.00 0.00 23.12 23.20 1j8i s ALA 49 CO 0.11 -0.34 0.87 -0.51 0.00 0.00 0.00 175.76 175.90 1j8i s ASP 50 N -2.09 7.41 0.00 0.00 1.01 -1.26 -0.84 116.67 120.89 1j8i s ASP 50 Ca -0.05 1.68 0.17 0.00 0.71 0.00 0.00 52.55 55.06 1j8i s ASP 50 Cb -0.01 -2.54 1.01 0.00 1.01 0.00 0.00 42.92 42.39 1j8i s ASP 50 CO -0.04 0.02 1.49 -0.81 0.21 0.00 0.00 175.17 176.04 1j8i n PRO 51 N 2.49 0.75 0.03 8.23 -0.04 -1.26 -2.55 135.00 142.65 1j8i n PRO 51 Ca -0.01 0.00 0.13 0.00 -0.04 0.00 0.00 63.50 63.59 1j8i n PRO 51 Cb 0.49 -1.36 0.51 0.00 -0.04 0.00 0.00 33.50 33.11 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 0.08 -3.04 0.54 -0.06 -1.26 -4.77 117.38 108.01 1j8i n GLN 52 Ca 0.13 0.06 -0.40 0.00 -2.00 0.00 0.00 57.00 54.79 1j8i n GLN 52 Cb 0.06 -1.58 -0.05 0.00 -4.06 0.00 0.00 30.24 24.61 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 -3.03 3.38 0.12 1.69 0.00 -1.06 -4.96 121.76 117.91 1j8i s ALA 53 Ca 0.13 0.21 -0.12 0.00 0.00 0.00 0.00 51.96 52.17 1j8i s ALA 53 Cb 0.17 -2.94 -0.06 0.00 0.00 0.00 0.00 23.12 20.29 1j8i s ALA 53 CO 0.57 0.05 1.45 1.15 0.00 0.00 0.00 175.76 178.98 1j8i h THR 54 N 4.26 1.28 -0.52 0.00 2.02 -1.91 -1.93 112.91 116.12 1j8i h THR 54 Ca -0.44 -1.54 0.00 0.00 0.77 0.00 0.00 66.41 65.21 1j8i h THR 54 Cb 1.20 1.47 -0.03 0.00 -1.74 0.00 0.00 68.15 69.06 1j8i h THR 54 CO 0.72 0.51 0.33 4.11 0.37 0.00 0.00 175.52 181.55 1j8i h TRP 55 N 0.64 0.66 -0.27 3.16 5.08 -1.97 0.92 115.95 124.17 1j8i h TRP 55 Ca 0.05 0.01 0.03 0.00 1.08 0.00 0.00 58.89 60.06 1j8i h TRP 55 Cb 0.95 -0.22 -0.03 0.00 -3.00 0.00 0.00 29.16 26.86 1j8i h TRP 55 CO 0.07 0.44 0.07 0.28 -1.28 0.00 0.00 178.44 178.01 1j8i h VAL 56 N 0.70 0.90 -0.17 0.12 2.07 -1.86 0.35 116.25 118.36 1j8i h VAL 56 Ca 0.19 -0.06 -0.09 0.00 0.82 0.00 0.00 66.70 67.56 1j8i h VAL 56 Cb -0.05 0.70 -0.01 0.00 -1.52 0.00 0.00 31.29 30.40 1j8i h VAL 56 CO -0.04 0.03 -0.28 0.03 0.02 0.00 0.00 177.57 177.33 1j8i h ARG 57 N 0.18 0.32 -0.22 1.57 3.08 -0.72 0.27 114.38 118.86 1j8i h ARG 57 Ca 0.12 -0.12 -0.02 0.00 0.07 0.00 0.00 59.98 60.03 1j8i h ARG 57 Cb 0.11 -0.02 -0.01 0.00 0.08 0.00 0.00 29.97 30.13 1j8i h ARG 57 CO -0.15 0.58 0.04 0.22 -1.07 0.00 0.00 179.97 179.59 1j8i h ASP 58 N 0.28 0.34 -0.09 7.04 3.58 0.20 -0.21 116.42 127.56 1j8i h ASP 58 Ca 0.04 -0.25 -0.15 0.00 0.42 0.00 0.00 57.03 57.09 1j8i h ASP 58 Cb 0.65 -0.09 -0.01 0.00 1.72 0.00 0.00 39.33 41.60 1j8i h ASP 58 CO 0.05 0.51 -0.44 -0.37 -2.88 0.00 0.00 179.24 176.10 1j8i h VAL 59 N 0.16 1.30 -0.98 2.25 -1.51 -0.12 -2.83 116.25 114.52 1j8i h VAL 59 Ca 0.07 -1.63 0.03 0.00 -1.23 0.00 0.00 66.70 63.93 1j8i h VAL 59 Cb 0.31 1.58 -0.05 0.00 -2.13 0.00 0.00 31.29 31.00 1j8i h VAL 59 CO 0.00 0.52 0.64 0.58 -1.23 0.00 0.00 177.57 178.09 1j8i h VAL 60 N 0.51 1.20 -0.35 7.19 2.07 -0.24 1.23 116.25 127.86 1j8i h VAL 60 Ca 0.03 -0.44 0.01 0.00 0.82 0.00 0.00 66.70 67.13 1j8i h VAL 60 Cb 0.97 -0.18 -0.02 0.00 -1.52 0.00 0.00 31.29 30.53 1j8i h VAL 60 CO 0.09 0.23 0.21 -0.09 0.02 0.00 0.00 177.57 178.03 1j8i h ARG 61 N 1.28 0.41 -0.15 1.57 1.12 -0.80 -2.64 114.38 115.17 1j8i h ARG 61 Ca 0.38 -0.02 -0.22 0.00 -1.11 0.00 0.00 59.98 59.00 1j8i h ARG 61 Cb -0.06 -0.09 0.01 0.00 -0.01 0.00 0.00 29.97 29.81 1j8i h ARG 61 CO -0.10 0.27 -0.77 1.03 -3.11 0.00 0.00 179.97 177.28 1j8i h SER 62 N 0.42 0.90 -1.00 -3.80 0.87 -1.20 -3.19 113.55 106.56 1j8i h SER 62 Ca 0.14 -0.59 0.38 0.00 -1.23 0.00 0.00 61.79 60.48 1j8i h SER 62 Cb -0.00 -0.27 -0.17 0.00 -0.44 0.00 0.00 62.40 61.52 1j8i h SER 62 CO -0.06 1.39 0.50 0.24 -0.53 0.00 0.00 176.83 178.37 1j8i h MET 63 N 0.52 0.10 -0.53 2.24 2.86 0.19 1.54 114.93 121.83 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 -0.02 -0.04 0.00 0.06 0.00 0.00 31.60 32.99 1j8i h MET 63 CO 0.16 0.06 0.30 0.22 1.06 0.00 0.00 176.91 178.71 1j8i h ASP 64 N 0.10 0.45 -0.34 1.22 3.58 -1.50 0.96 116.42 120.89 1j8i h ASP 64 Ca 0.79 0.02 -0.16 0.00 0.42 0.00 0.00 57.03 58.10 1j8i h ASP 64 Cb 1.98 -0.07 -0.01 0.00 1.72 0.00 0.00 39.33 42.95 1j8i h ASP 64 CO -0.73 0.31 -0.41 0.03 -2.88 0.00 0.00 179.24 175.57 1j8i h ARG 65 N 0.58 0.90 -0.37 0.28 2.47 0.18 1.17 114.38 119.59 1j8i h ARG 65 Ca 0.23 -0.49 -0.08 0.00 -1.26 0.00 0.00 59.98 58.38 1j8i h ARG 65 Cb 0.09 0.02 -0.02 0.00 -1.65 0.00 0.00 29.97 28.41 1j8i h ARG 65 CO -0.13 1.14 -0.08 0.87 0.56 0.00 0.00 179.97 182.32 1j8i h LYS 66 N 0.73 0.63 -1.20 0.04 1.79 0.22 -3.10 116.57 115.68 1j8i h LYS 66 Ca 0.05 -0.18 -0.53 0.00 -2.18 0.00 0.00 60.65 57.81 1j8i h LYS 66 Cb 1.00 -0.07 -0.42 0.00 -1.58 0.00 0.00 32.23 31.16 1j8i h LYS 66 CO 0.10 0.71 -0.84 0.45 -1.08 0.00 0.00 179.45 178.79 1j8i n SER 67 N -4.20 4.13 0.10 0.86 2.88 0.33 -4.83 113.62 112.88 1j8i n SER 67 Ca 0.01 -3.49 -0.13 0.00 -1.33 0.00 0.00 58.87 53.93 1j8i n SER 67 Cb 0.32 -0.44 -0.08 0.00 -0.75 0.00 0.00 64.21 63.26 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 2.55 -0.21 -0.92 -3.46 -1.24 0.15 -2.61 115.58 109.84 1j8i h ASN 68 Ca 0.24 -0.23 0.11 0.00 0.71 0.00 0.00 56.30 57.13 1j8i h ASN 68 Cb 1.12 0.05 -0.13 0.00 0.73 0.00 0.00 38.32 40.10 1j8i h ASN 68 CO 0.74 0.13 -0.47 0.41 -1.29 0.00 0.00 177.43 176.95 1j8i n THR 69 N -5.06 -0.57 0.22 -3.57 -1.04 -1.26 -0.90 114.28 102.11 1j8i n THR 69 Ca -0.09 2.20 -0.14 0.00 -2.04 0.00 0.00 64.05 63.98 1j8i n THR 69 Cb 0.22 -2.79 -0.08 0.00 -1.82 0.00 0.00 70.33 65.86 1j8i n THR 69 CO 0.00 0.00 0.00 -0.09 -0.64 0.00 0.00 175.07 174.34 1j8i h ARG 70 N 0.00 -0.76 0.00 -2.82 2.43 -1.93 -3.44 114.38 107.86 1j8i h ARG 70 Ca 0.22 0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.44 1j8i h ARG 70 Cb 0.45 0.17 0.00 0.00 -0.42 0.00 0.00 29.97 30.17 1j8i h ARG 70 CO -0.88 -0.51 0.00 0.09 -1.51 0.00 0.00 179.97 177.16 1j8i n ASN 71 N -4.86 0.00 -1.20 -3.80 3.02 -0.08 -1.35 115.26 107.00 1j8i n ASN 71 Ca -0.09 0.00 -0.02 0.00 -0.03 0.00 0.00 54.58 54.44 1j8i n ASN 71 Cb 0.37 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.54 1j8i n ASN 71 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 1j8i n ASN 72 N 1.83 -0.45 0.00 6.41 3.02 -1.26 -5.01 115.26 119.79 1j8i n ASN 72 Ca 0.00 -1.05 0.00 0.00 -0.03 0.00 0.00 54.58 53.50 1j8i n ASN 72 Cb 0.00 0.17 0.00 0.00 -0.61 0.00 0.00 39.78 39.34 1j8i n ASN 72 CO 0.00 0.00 0.00 0.80 -2.62 0.00 0.00 177.26 175.44 1j8i n MET 73 N -0.24 0.00 -3.79 3.52 1.56 -0.45 -4.63 117.12 113.08 1j8i n MET 73 Ca -0.09 0.00 -0.14 0.00 -0.27 0.00 0.00 57.70 57.20 1j8i n MET 73 Cb 0.51 0.00 -0.15 0.00 2.15 0.00 0.00 33.22 35.73 1j8i n MET 73 CO 0.00 0.00 0.00 0.96 -0.73 0.00 0.00 175.97 176.20 1j8i s ILE 74 N 0.00 -0.05 -0.88 1.12 -4.36 -1.26 -5.05 121.20 110.73 1j8i s ILE 74 Ca 0.00 0.17 0.01 0.00 -0.26 0.00 0.00 60.65 60.57 1j8i s ILE 74 Cb 0.00 -0.07 0.31 0.00 1.25 0.00 0.00 42.46 43.95 1j8i s ILE 74 CO 0.00 0.07 1.40 0.00 0.24 0.00 0.00 174.94 176.65 1j8i n GLN 75 N 3.95 4.32 -1.71 0.37 10.64 -1.26 -5.04 117.38 128.65 1j8i n GLN 75 Ca -0.25 -4.70 -0.43 0.00 -1.83 0.00 0.00 57.00 49.80 1j8i n GLN 75 Cb 0.52 -2.39 -0.02 0.00 -0.86 0.00 0.00 30.24 27.49 1j8i n GLN 75 CO 0.00 0.00 0.00 2.41 -1.83 0.00 0.00 177.06 177.64 1j8i n THR 76 N 0.30 0.96 -2.97 -0.39 -1.04 -1.26 -4.96 114.28 104.92 1j8i n THR 76 Ca 0.36 -0.24 -0.01 0.00 -2.04 0.00 0.00 64.05 62.12 1j8i n THR 76 Cb 0.33 -1.76 0.00 0.00 -1.82 0.00 0.00 70.33 67.08 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 -0.41 0.80 0.59 -2.82 2.20 -1.26 -5.16 119.74 113.68 1j8i s LYS 77 Ca 0.66 -0.52 -0.16 0.00 -0.36 0.00 0.00 55.97 55.59 1j8i s LYS 77 Cb -0.56 0.03 -0.04 0.00 -1.51 0.00 0.00 37.83 35.75 1j8i s LYS 77 CO 0.48 -1.08 1.05 -1.25 -0.36 0.00 0.00 175.35 174.20 1j8i s PRO 78 N 1.45 3.39 0.33 4.03 0.04 -1.26 -5.07 135.00 137.90 1j8i s PRO 78 Ca 0.21 1.17 0.09 0.00 0.04 0.00 0.00 61.00 62.52 1j8i s PRO 78 Cb -0.01 -2.04 -0.06 0.00 0.04 0.00 0.00 34.50 32.43 1j8i s PRO 78 CO -0.07 -0.75 -0.10 0.99 0.04 0.00 0.00 177.00 177.10 1j8i s THR 79 N -2.48 2.18 0.00 1.26 2.01 -1.26 -5.14 115.64 112.21 1j8i s THR 79 Ca 0.63 -2.22 0.00 0.00 0.31 0.00 0.00 61.69 60.41 1j8i s THR 79 Cb -0.15 -2.58 0.00 0.00 0.01 0.00 0.00 72.50 69.77 1j8i s THR 79 CO 0.37 -0.24 0.00 0.61 -0.69 0.00 0.00 174.62 174.67 1j8i n GLY 80 N -0.75 1.07 0.00 4.40 0.00 -1.26 -5.18 105.19 103.47 1j8i n GLY 80 Ca -0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.97 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 -3.92 2.61 5.66 -1.26 -5.19 114.28 112.18 1j8i n THR 81 Ca 0.00 0.00 -0.09 0.00 -3.05 0.00 0.00 64.05 60.91 1j8i n THR 81 Cb 0.00 0.00 -0.02 0.00 -1.55 0.00 0.00 70.33 68.76 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 3.52 1.84 0.06 1.09 0.74 -1.26 -5.19 119.66 120.47 1j8i s GLN 82 Ca 0.00 -1.27 -0.08 0.00 0.05 0.00 0.00 55.36 54.06 1j8i s GLN 82 Cb 0.00 0.55 -0.00 0.00 1.10 0.00 0.00 33.01 34.66 1j8i s GLN 82 CO 0.00 -0.82 0.16 -1.14 -0.55 0.00 0.00 175.29 172.94 1j8i s GLN 83 N -3.46 0.74 0.03 1.67 0.74 -1.26 -5.17 119.66 112.94 1j8i s GLN 83 Ca 0.18 -0.83 0.01 0.00 0.05 0.00 0.00 55.36 54.77 1j8i s GLN 83 Cb -0.04 0.30 -0.02 0.00 1.10 0.00 0.00 33.01 34.35 1j8i s GLN 83 CO 0.10 -0.21 -0.04 0.45 -0.55 0.00 0.00 175.29 175.03 1j8i s SER 84 N -2.48 0.43 0.81 6.67 0.15 -1.26 -5.17 113.70 112.86 1j8i s SER 84 Ca -0.00 -0.49 -0.04 0.00 0.70 0.00 0.00 55.95 56.11 1j8i s SER 84 Cb 0.02 0.07 0.16 0.00 -1.71 0.00 0.00 66.02 64.57 1j8i s SER 84 CO -0.07 -0.26 1.11 0.42 1.20 0.00 0.00 173.24 175.64 1j8i s THR 85 N -1.37 2.02 0.17 6.45 -4.23 -1.26 -5.12 115.64 112.29 1j8i s THR 85 Ca -0.13 -0.46 -0.23 0.00 -1.18 0.00 0.00 61.69 59.68 1j8i s THR 85 Cb -0.10 -2.56 0.06 0.00 1.34 0.00 0.00 72.50 71.25 1j8i s THR 85 CO -0.01 0.00 0.64 0.21 -0.54 0.00 0.00 174.62 174.93 1j8i s ASN 86 N -4.84 -0.50 0.21 3.99 2.47 -1.26 -5.19 114.94 109.82 1j8i s ASN 86 Ca 0.70 -0.10 -0.07 0.00 0.42 0.00 0.00 52.86 53.82 1j8i s ASN 86 Cb -0.04 0.60 -0.02 0.00 -1.45 0.00 0.00 41.25 40.34 1j8i s ASN 86 CO 0.47 -1.00 0.28 0.42 -3.72 0.00 0.00 177.10 173.55 1j8i s THR 87 N -3.72 0.02 -0.30 -5.21 -4.23 -1.26 -5.15 115.64 95.78 1j8i s THR 87 Ca 0.03 -1.68 -0.14 0.00 -1.18 0.00 0.00 61.69 58.72 1j8i s THR 87 Cb -0.02 -2.25 0.18 0.00 1.34 0.00 0.00 72.50 71.75 1j8i s THR 87 CO -0.10 -0.08 1.09 0.00 -0.54 0.00 0.00 174.62 175.00 1j8i s ALA 88 N -4.07 -3.63 -0.25 3.99 0.00 -1.26 -5.15 121.76 111.39 1j8i s ALA 88 Ca 0.28 1.38 -0.08 0.00 0.00 0.00 0.00 51.96 53.55 1j8i s ALA 88 Cb 0.04 -2.57 0.12 0.00 0.00 0.00 0.00 23.12 20.70 1j8i s ALA 88 CO 0.08 -1.54 0.53 0.54 0.00 0.00 0.00 175.76 175.37 1j8i s VAL 89 N 2.96 -0.82 0.34 0.00 0.11 -1.26 -5.17 120.40 116.57 1j8i s VAL 89 Ca -0.00 0.07 0.06 0.00 -2.93 0.00 0.00 61.98 59.18 1j8i s VAL 89 Cb -0.09 -0.84 -0.01 0.00 -1.53 0.00 0.00 36.38 33.92 1j8i s VAL 89 CO -0.11 0.03 0.49 0.28 -3.33 0.00 0.00 175.10 172.45 1j8i s THR 90 N 2.75 4.16 1.45 5.04 -1.32 -1.26 -5.10 115.64 121.36 1j8i s THR 90 Ca -0.01 -0.93 -0.24 0.00 -1.21 0.00 0.00 61.69 59.30 1j8i s THR 90 Cb -0.12 -3.45 0.37 0.00 -1.51 0.00 0.00 72.50 67.79 1j8i s THR 90 CO -0.16 -0.19 0.85 0.00 -2.21 0.00 0.00 174.62 172.91 1j8i n LEU 91 N -1.68 -0.37 -1.09 9.08 -0.00 -1.26 -4.81 117.00 116.87 1j8i n LEU 91 Ca -0.01 -0.84 0.11 0.00 -0.00 0.00 0.00 56.01 55.28 1j8i n LEU 91 Cb 0.58 -1.00 -0.04 0.00 -0.00 0.00 0.00 43.42 42.96 1j8i n LEU 91 CO 0.43 -4.54 -0.29 1.07 -0.00 0.00 0.00 177.39 174.06 1j8i n THR 92 N -5.77 -0.04 0.00 1.47 5.66 -1.26 -5.33 114.28 109.01 1j8i n THR 92 Ca 0.13 0.32 0.00 0.00 -3.05 0.00 0.00 64.05 61.45 1j8i n THR 92 Cb 0.59 -0.62 0.00 0.00 -1.55 0.00 0.00 70.33 68.74 1j8i n THR 92 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63