#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 0.58 3.44 7.63 0.00 -1.26 -4.91 105.19 110.68 1j8i n GLY 2 Ca 0.00 -0.82 -0.24 0.00 0.00 0.00 0.00 46.02 44.96 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 -4.00 2.44 0.84 1.61 0.01 -1.26 -5.13 113.70 108.21 1j8i s SER 3 Ca 0.00 -1.72 -0.17 0.00 1.31 0.00 0.00 55.95 55.37 1j8i s SER 3 Cb 0.00 0.56 -0.14 0.00 0.21 0.00 0.00 66.02 66.65 1j8i s SER 3 CO 0.00 -1.00 -0.52 -1.84 0.41 0.00 0.00 173.24 170.30 1j8i n GLU 4 N -0.83 0.00 -3.83 12.44 0.28 -1.26 -5.00 120.64 122.44 1j8i n GLU 4 Ca -0.02 0.00 -0.10 0.00 -0.16 0.00 0.00 57.16 56.89 1j8i n GLU 4 Cb 0.64 -1.05 -0.08 0.00 1.43 0.00 0.00 31.44 32.38 1j8i n GLU 4 CO 0.00 0.00 0.00 0.08 -0.16 0.00 0.00 177.13 177.05 1j8i s VAL 5 N -2.01 0.12 0.00 3.84 1.01 -1.26 -4.81 120.40 117.29 1j8i s VAL 5 Ca 0.47 -0.97 0.00 0.00 0.00 0.00 0.00 61.98 61.48 1j8i s VAL 5 Cb -0.28 -1.08 0.00 0.00 0.00 0.00 0.00 36.38 35.02 1j8i s VAL 5 CO 0.77 -0.53 0.00 -0.24 0.00 0.00 0.00 175.10 175.09 1j8i n SER 6 N 0.38 0.00 -0.01 3.32 2.88 -1.11 -4.71 113.62 114.38 1j8i n SER 6 Ca -0.17 0.00 0.09 0.00 -1.33 0.00 0.00 58.87 57.46 1j8i n SER 6 Cb 0.60 0.00 -0.13 0.00 -0.75 0.00 0.00 64.21 63.93 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 0.75 0.00 -3.46 8.00 -1.26 -4.01 116.55 116.57 1j8i n ASP 7 Ca 0.00 -0.24 0.00 0.00 0.71 0.00 0.00 54.79 55.26 1j8i n ASP 7 Cb 0.00 1.63 0.00 0.00 -0.02 0.00 0.00 41.12 42.73 1j8i n ASP 7 CO 0.00 0.00 0.00 0.29 -0.39 0.00 0.00 177.20 177.10 1j8i n LYS 8 N -1.96 0.00 0.00 -1.24 4.76 -1.26 -4.82 118.16 113.64 1j8i n LYS 8 Ca -0.02 0.41 0.00 0.00 -2.87 0.00 0.00 58.31 55.83 1j8i n LYS 8 Cb 0.44 -1.02 0.00 0.00 -1.84 0.00 0.00 35.03 32.60 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 -1.73 0.00 0.00 1.97 0.00 -1.26 -5.04 116.66 110.59 1j8i n ARG 9 Ca 0.00 0.16 0.00 0.00 -0.00 0.00 0.00 57.85 58.01 1j8i n ARG 9 Cb 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 32.46 31.88 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 -1.92 0.00 -2.76 5.15 -1.04 -1.26 -5.04 114.28 107.42 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 -3.04 0.00 0.31 -1.26 -2.74 118.33 111.60 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 -0.72 0.00 0.00 -0.91 0.00 0.00 33.84 32.21 1j8i n VAL 12 CO 0.00 0.00 0.00 -1.20 -1.32 0.00 0.00 176.83 174.31 1j8i n SER 13 N -1.17 1.45 -4.26 4.52 7.64 -1.26 -4.93 113.62 115.61 1j8i n SER 13 Ca 0.00 -0.31 -0.40 0.00 1.01 0.00 0.00 58.87 59.17 1j8i n SER 13 Cb 0.00 0.00 -0.10 0.00 -1.01 0.00 0.00 64.21 63.10 1j8i n SER 13 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1j8i s LEU 14 N 0.00 5.07 0.00 -3.43 1.43 -1.26 -4.20 118.68 116.29 1j8i s LEU 14 Ca 0.00 -1.51 0.00 0.00 -1.03 0.00 0.00 54.13 51.59 1j8i s LEU 14 Cb 0.00 -1.96 0.00 0.00 0.03 0.00 0.00 46.19 44.26 1j8i s LEU 14 CO 0.00 -0.52 0.00 0.41 0.23 0.00 0.00 176.35 176.47 1j8i n THR 15 N 4.88 0.00 -1.29 5.49 -1.04 0.57 -4.72 114.28 118.18 1j8i n THR 15 Ca -0.10 0.00 -0.10 0.00 -2.04 0.00 0.00 64.05 61.81 1j8i n THR 15 Cb 0.43 0.00 -0.04 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 -3.18 12.58 5.66 -1.26 -4.94 114.28 123.15 1j8i n THR 16 Ca 0.00 0.00 0.05 0.00 -3.05 0.00 0.00 64.05 61.05 1j8i n THR 16 Cb 0.00 -1.21 -0.02 0.00 -1.55 0.00 0.00 70.33 67.55 1j8i n THR 16 CO 0.00 0.00 0.00 -1.58 -3.05 0.00 0.00 175.07 170.44 1j8i s GLN 17 N -2.82 0.20 -1.14 1.09 0.74 -1.26 -5.09 119.66 111.38 1j8i s GLN 17 Ca 0.00 0.37 -0.21 0.00 0.05 0.00 0.00 55.36 55.57 1j8i s GLN 17 Cb 0.00 0.21 0.06 0.00 1.10 0.00 0.00 33.01 34.38 1j8i s GLN 17 CO 0.00 -0.19 1.57 0.50 -0.55 0.00 0.00 175.29 176.62 1j8i s ARG 18 N 2.86 3.76 0.25 1.67 3.52 -1.26 -4.97 118.95 124.77 1j8i s ARG 18 Ca -0.01 -1.49 -0.30 0.00 -0.13 0.00 0.00 55.73 53.81 1j8i s ARG 18 Cb -0.09 -5.44 -0.09 0.00 -1.56 0.00 0.00 34.95 27.77 1j8i s ARG 18 CO -0.12 -2.23 1.10 -0.51 -0.81 0.00 0.00 175.30 172.73 1j8i s LEU 19 N 4.67 4.53 -0.02 -0.88 1.02 -1.26 -4.99 118.68 121.76 1j8i s LEU 19 Ca 0.49 2.21 -0.30 0.00 0.02 0.00 0.00 54.13 56.56 1j8i s LEU 19 Cb 0.02 -3.62 -0.04 0.00 0.02 0.00 0.00 46.19 42.57 1j8i s LEU 19 CO -0.02 -0.17 1.20 -2.16 0.02 0.00 0.00 176.35 175.22 1j8i s PRO 20 N -1.10 4.38 0.48 1.29 0.04 -1.26 -4.90 135.00 133.94 1j8i s PRO 20 Ca 0.46 1.70 0.24 0.00 0.04 0.00 0.00 61.00 63.44 1j8i s PRO 20 Cb -0.31 -3.49 1.28 0.00 0.04 0.00 0.00 34.50 32.01 1j8i s PRO 20 CO 0.39 -0.38 1.89 -0.24 0.04 0.00 0.00 177.00 178.70 1j8i h VAL 21 N 4.85 0.64 -0.01 -0.36 3.04 -1.94 1.14 116.25 123.61 1j8i h VAL 21 Ca -0.37 -0.07 0.00 0.00 -1.01 0.00 0.00 66.70 65.26 1j8i h VAL 21 Cb 1.18 0.42 -0.00 0.00 -2.01 0.00 0.00 31.29 30.88 1j8i h VAL 21 CO 0.85 0.04 0.01 0.77 -1.01 0.00 0.00 177.57 178.23 1j8i h SER 22 N 0.20 0.00 0.07 3.17 4.64 -2.01 0.41 113.55 120.03 1j8i h SER 22 Ca 0.42 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.74 1j8i h SER 22 Cb 1.35 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.44 1j8i h SER 22 CO -0.09 0.00 -1.92 0.54 -0.87 0.00 0.00 176.83 174.49 1j8i n ARG 23 N -3.49 0.65 -2.93 4.77 3.00 0.38 -4.94 116.66 114.10 1j8i n ARG 23 Ca -0.03 -0.17 -0.36 0.00 -0.01 0.00 0.00 57.85 57.28 1j8i n ARG 23 Cb 0.09 -1.54 -0.06 0.00 0.00 0.00 0.00 32.46 30.94 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 -3.50 4.41 0.00 0.55 1.01 0.13 -2.54 121.20 121.25 1j8i s ILE 24 Ca -0.07 1.50 0.00 0.00 0.00 0.00 0.00 60.65 62.08 1j8i s ILE 24 Cb 0.14 -3.86 0.00 0.00 0.01 0.00 0.00 42.46 38.75 1j8i s ILE 24 CO 0.90 0.07 0.00 1.17 0.00 0.00 0.00 174.94 177.08 1j8i n LYS 25 N 0.36 0.00 -4.10 2.79 0.00 0.46 -4.75 118.16 112.92 1j8i n LYS 25 Ca 0.01 0.05 -0.22 0.00 0.00 0.00 0.00 58.31 58.16 1j8i n LYS 25 Cb 0.51 -0.43 -0.06 0.00 0.00 0.00 0.00 35.03 35.04 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 -2.12 0.00 -3.91 3.15 5.66 -0.95 -3.88 114.28 112.23 1j8i n THR 26 Ca 0.00 -2.10 -0.10 0.00 -3.05 0.00 0.00 64.05 58.80 1j8i n THR 26 Cb 0.00 0.79 -0.09 0.00 -1.55 0.00 0.00 70.33 69.47 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 -2.93 0.15 -0.06 1.09 1.13 -1.26 0.16 117.35 115.64 1j8i s TYR 27 Ca 0.20 -0.40 -0.00 0.00 -1.41 0.00 0.00 57.07 55.45 1j8i s TYR 27 Cb 0.01 -0.11 0.03 0.00 -1.10 0.00 0.00 41.96 40.78 1j8i s TYR 27 CO 0.14 -0.35 -0.02 0.99 -2.51 0.00 0.00 175.55 173.80 1j8i s THR 28 N -2.32 0.43 -0.09 -3.49 2.01 0.12 -4.94 115.64 107.36 1j8i s THR 28 Ca -0.07 0.02 -0.00 0.00 0.31 0.00 0.00 61.69 61.95 1j8i s THR 28 Cb -0.03 -0.53 -0.03 0.00 0.01 0.00 0.00 72.50 71.92 1j8i s THR 28 CO -0.03 0.24 -0.07 -0.63 -0.69 0.00 0.00 174.62 173.44 1j8i s ILE 29 N 1.50 3.69 0.31 1.82 1.01 -1.26 0.97 121.20 129.25 1j8i s ILE 29 Ca -0.02 -0.47 0.08 0.00 0.00 0.00 0.00 60.65 60.24 1j8i s ILE 29 Cb -0.13 -2.53 -0.03 0.00 0.01 0.00 0.00 42.46 39.77 1j8i s ILE 29 CO -0.03 0.57 0.22 0.42 0.00 0.00 0.00 174.94 176.12 1j8i s THR 30 N -0.52 3.67 -0.03 2.92 -4.23 -0.98 -4.97 115.64 111.49 1j8i s THR 30 Ca 0.08 -1.47 0.03 0.00 -1.18 0.00 0.00 61.69 59.14 1j8i s THR 30 Cb -0.12 -3.18 -0.05 0.00 1.34 0.00 0.00 72.50 70.50 1j8i s THR 30 CO 0.02 -0.23 0.08 -0.62 -0.54 0.00 0.00 174.62 173.33 1j8i n GLU 31 N -1.25 1.15 0.00 3.99 -0.58 -1.26 -3.93 120.64 118.76 1j8i n GLU 31 Ca -0.04 -0.02 0.00 0.00 -0.42 0.00 0.00 57.16 56.68 1j8i n GLU 31 Cb 0.59 -1.00 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 2.10 -2.50 0.01 0.62 0.00 -1.26 -4.50 105.19 99.65 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 -1.14 0.00 0.00 0.00 173.32 172.18 1j8i n SER 33 N -1.60 0.02 -0.07 1.61 3.41 -1.26 -2.07 113.62 113.66 1j8i n SER 33 Ca 0.00 0.51 -0.13 0.00 -0.26 0.00 0.00 58.87 58.99 1j8i n SER 33 Cb 0.00 -0.51 -0.10 0.00 -0.26 0.00 0.00 64.21 63.34 1j8i n SER 33 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 175.04 175.13 1j8i h LEU 34 N 0.00 0.00 -3.36 1.04 5.85 -1.93 -3.49 115.31 113.42 1j8i h LEU 34 Ca 0.00 -0.65 -0.39 0.00 0.84 0.00 0.00 57.88 57.68 1j8i h LEU 34 Cb 0.11 0.00 0.01 0.00 0.37 0.00 0.00 40.66 41.15 1j8i h LEU 34 CO 0.00 1.00 -1.08 -1.14 -0.34 0.00 0.00 178.44 176.88 1j8i n ARG 35 N -4.60 -1.63 -4.00 1.25 0.63 -0.88 -4.97 116.66 102.45 1j8i n ARG 35 Ca -0.13 1.08 -0.08 0.00 -0.92 0.00 0.00 57.85 57.80 1j8i n ARG 35 Cb 0.42 -1.87 -0.10 0.00 0.45 0.00 0.00 32.46 31.37 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 -1.83 0.19 -0.31 5.13 0.00 -1.25 -4.77 121.76 118.92 1j8i s ALA 36 Ca 0.24 -0.83 -0.15 0.00 0.00 0.00 0.00 51.96 51.22 1j8i s ALA 36 Cb -0.02 0.26 -0.02 0.00 0.00 0.00 0.00 23.12 23.33 1j8i s ALA 36 CO 0.80 -0.32 0.36 0.14 0.00 0.00 0.00 175.76 176.74 1j8i s VAL 37 N -3.00 5.17 -0.13 0.00 -7.23 -0.17 -2.33 120.40 112.71 1j8i s VAL 37 Ca -0.02 0.27 -0.13 0.00 -1.81 0.00 0.00 61.98 60.30 1j8i s VAL 37 Cb 0.01 -3.76 -0.05 0.00 0.56 0.00 0.00 36.38 33.15 1j8i s VAL 37 CO -0.07 0.02 0.29 -0.63 -0.31 0.00 0.00 175.10 174.41 1j8i s ILE 38 N 2.04 5.29 -0.23 -0.62 -1.09 0.27 -0.15 121.20 126.72 1j8i s ILE 38 Ca 0.13 0.55 -0.03 0.00 -2.23 0.00 0.00 60.65 59.07 1j8i s ILE 38 Cb -0.16 -3.62 0.00 0.00 -1.58 0.00 0.00 42.46 37.10 1j8i s ILE 38 CO 0.11 0.44 -0.05 -0.36 -1.23 0.00 0.00 174.94 173.86 1j8i s PHE 39 N 0.08 2.98 -0.17 3.97 0.08 0.29 0.13 117.98 125.33 1j8i s PHE 39 Ca 0.17 -1.09 -0.08 0.00 0.12 0.00 0.00 56.93 56.05 1j8i s PHE 39 Cb -0.13 -2.10 -0.04 0.00 -0.57 0.00 0.00 43.02 40.17 1j8i s PHE 39 CO 0.05 -0.60 0.11 0.42 -0.10 0.00 0.00 175.22 175.10 1j8i s ILE 40 N 1.44 5.24 0.39 0.64 1.01 0.12 0.08 121.20 130.12 1j8i s ILE 40 Ca 0.05 0.12 0.06 0.00 0.00 0.00 0.00 60.65 60.88 1j8i s ILE 40 Cb -0.15 -3.35 0.00 0.00 0.01 0.00 0.00 42.46 38.97 1j8i s ILE 40 CO -0.04 0.50 0.54 0.42 0.00 0.00 0.00 174.94 176.36 1j8i s THR 41 N -0.04 3.62 0.17 2.92 -4.23 0.98 0.17 115.64 119.24 1j8i s THR 41 Ca 0.09 -0.93 -0.15 0.00 -1.18 0.00 0.00 61.69 59.52 1j8i s THR 41 Cb -0.12 -3.25 0.05 0.00 1.34 0.00 0.00 72.50 70.52 1j8i s THR 41 CO 0.00 -0.11 1.74 0.11 -0.54 0.00 0.00 174.62 175.83 1j8i h LYS 42 N 0.71 0.28 -0.12 3.99 6.56 -1.79 0.22 116.57 126.42 1j8i h LYS 42 Ca -0.44 -0.02 0.04 0.00 -1.06 0.00 0.00 60.65 59.17 1j8i h LYS 42 Cb 1.27 -0.06 -0.00 0.00 -0.57 0.00 0.00 32.23 32.86 1j8i h LYS 42 CO 0.51 0.18 0.37 0.00 -2.06 0.00 0.00 179.45 178.45 1j8i h ARG 43 N 0.28 0.00 0.00 3.15 3.08 -1.95 -3.44 114.38 115.51 1j8i h ARG 43 Ca 0.19 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.24 1j8i h ARG 43 Cb 0.19 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.24 1j8i h ARG 43 CO -0.21 0.00 0.00 0.41 -1.07 0.00 0.00 179.97 179.10 1j8i n GLY 44 N -1.31 0.87 3.67 0.04 0.00 0.78 -5.06 105.19 104.18 1j8i n GLY 44 Ca 0.01 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.60 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 4.14 -0.11 0.99 1.43 -1.25 -4.73 118.68 119.16 1j8i s LEU 45 Ca 0.00 1.37 -0.03 0.00 -1.03 0.00 0.00 54.13 54.44 1j8i s LEU 45 Cb 0.00 -3.49 -0.03 0.00 0.03 0.00 0.00 46.19 42.70 1j8i s LEU 45 CO 0.00 -0.57 0.01 -1.59 0.23 0.00 0.00 176.35 174.42 1j8i s LYS 46 N 2.77 3.26 0.42 1.70 -2.85 -1.26 -0.01 119.74 123.76 1j8i s LYS 46 Ca 0.44 -0.41 0.03 0.00 -1.00 0.00 0.00 55.97 55.03 1j8i s LYS 46 Cb -0.16 -2.89 -0.03 0.00 -2.06 0.00 0.00 37.83 32.69 1j8i s LYS 46 CO 0.10 0.57 0.08 0.54 0.10 0.00 0.00 175.35 176.73 1j8i s VAL 47 N -0.50 0.93 0.14 1.79 0.11 0.11 -4.56 120.40 118.42 1j8i s VAL 47 Ca 0.09 -2.00 0.10 0.00 -2.93 0.00 0.00 61.98 57.24 1j8i s VAL 47 Cb -0.12 -2.43 -0.04 0.00 -1.53 0.00 0.00 36.38 32.26 1j8i s VAL 47 CO 0.02 0.00 -0.24 0.00 -3.33 0.00 0.00 175.10 171.55 1j8i s ALA 49 N -1.30 -0.98 -0.04 0.00 0.00 0.79 -0.31 121.76 119.92 1j8i s ALA 49 Ca 0.14 0.28 -0.25 0.00 0.00 0.00 0.00 51.96 52.14 1j8i s ALA 49 Cb -0.09 0.34 -0.04 0.00 0.00 0.00 0.00 23.12 23.33 1j8i s ALA 49 CO 0.07 -0.45 0.76 -0.51 0.00 0.00 0.00 175.76 175.62 1j8i s ASP 50 N -1.99 7.08 0.00 0.00 1.01 -1.26 -1.00 116.67 120.51 1j8i s ASP 50 Ca -0.05 1.30 0.21 0.00 0.71 0.00 0.00 52.55 54.72 1j8i s ASP 50 Cb -0.01 -2.45 1.24 0.00 1.01 0.00 0.00 42.92 42.72 1j8i s ASP 50 CO -0.02 -0.12 1.66 -0.81 0.21 0.00 0.00 175.17 176.08 1j8i n PRO 51 N 3.65 0.75 0.13 8.23 -0.04 -1.26 -2.48 135.00 143.98 1j8i n PRO 51 Ca -0.00 0.00 0.13 0.00 -0.04 0.00 0.00 63.50 63.58 1j8i n PRO 51 Cb 0.51 -1.43 0.30 0.00 -0.04 0.00 0.00 33.50 32.84 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 -6.26 0.54 5.75 -1.97 -3.44 115.11 109.72 1j8i h GLN 52 Ca 0.00 0.00 -0.55 0.00 -0.15 0.00 0.00 58.65 57.95 1j8i h GLN 52 Cb 0.00 0.00 -0.04 0.00 1.07 0.00 0.00 27.48 28.51 1j8i h GLN 52 CO 0.00 0.00 0.21 0.00 -2.65 0.00 0.00 178.83 176.39 1j8i s ALA 53 N -3.14 3.29 0.16 3.38 0.00 -1.04 -4.95 121.76 119.46 1j8i s ALA 53 Ca 0.09 0.33 -0.08 0.00 0.00 0.00 0.00 51.96 52.30 1j8i s ALA 53 Cb 0.11 -3.11 0.02 0.00 0.00 0.00 0.00 23.12 20.14 1j8i s ALA 53 CO 0.64 -0.08 1.50 1.15 0.00 0.00 0.00 175.76 178.96 1j8i h THR 54 N 4.52 1.28 -0.96 0.00 2.02 -1.90 -0.70 112.91 117.17 1j8i h THR 54 Ca -0.42 -1.60 0.01 0.00 0.77 0.00 0.00 66.41 65.17 1j8i h THR 54 Cb 1.21 1.47 -0.05 0.00 -1.74 0.00 0.00 68.15 69.04 1j8i h THR 54 CO 0.74 0.52 0.64 4.11 0.37 0.00 0.00 175.52 181.90 1j8i h TRP 55 N 0.67 1.21 -0.09 3.16 5.08 -1.97 0.77 115.95 124.79 1j8i h TRP 55 Ca 0.05 0.03 -0.02 0.00 1.08 0.00 0.00 58.89 60.02 1j8i h TRP 55 Cb 0.99 -0.41 -0.00 0.00 -3.00 0.00 0.00 29.16 26.74 1j8i h TRP 55 CO 0.06 0.76 -0.03 0.28 -1.28 0.00 0.00 178.44 178.23 1j8i h VAL 56 N 1.30 1.31 -0.34 0.12 2.07 -1.82 -0.17 116.25 118.72 1j8i h VAL 56 Ca 0.35 -1.01 -0.01 0.00 0.82 0.00 0.00 66.70 66.85 1j8i h VAL 56 Cb -0.15 1.81 -0.02 0.00 -1.52 0.00 0.00 31.29 31.41 1j8i h VAL 56 CO -0.08 0.28 0.15 0.03 0.02 0.00 0.00 177.57 177.97 1j8i h ARG 57 N -0.18 0.47 -0.24 1.57 3.08 -0.49 0.35 114.38 118.95 1j8i h ARG 57 Ca 0.02 -0.05 -0.09 0.00 0.07 0.00 0.00 59.98 59.92 1j8i h ARG 57 Cb 0.46 -0.09 -0.00 0.00 0.08 0.00 0.00 29.97 30.41 1j8i h ARG 57 CO 0.01 0.39 -0.22 0.22 -1.07 0.00 0.00 179.97 179.30 1j8i h ASP 58 N 0.48 0.60 -0.32 7.04 3.58 0.73 -2.22 116.42 126.31 1j8i h ASP 58 Ca 0.12 -0.47 -0.09 0.00 0.42 0.00 0.00 57.03 57.01 1j8i h ASP 58 Cb 0.08 -0.17 -0.02 0.00 1.72 0.00 0.00 39.33 40.94 1j8i h ASP 58 CO -0.01 0.94 -0.11 0.58 -2.88 0.00 0.00 179.24 177.76 1j8i h VAL 59 N 0.27 1.25 -0.96 2.25 2.07 -0.31 -2.46 116.25 118.37 1j8i h VAL 59 Ca 0.04 -1.15 0.03 0.00 0.82 0.00 0.00 66.70 66.44 1j8i h VAL 59 Cb 0.77 1.05 -0.05 0.00 -1.52 0.00 0.00 31.29 31.53 1j8i h VAL 59 CO 0.06 0.39 0.63 0.58 0.02 0.00 0.00 177.57 179.24 1j8i h VAL 60 N 0.68 1.18 -0.60 2.57 2.07 -0.19 0.75 116.25 122.71 1j8i h VAL 60 Ca 0.12 -0.42 0.04 0.00 0.82 0.00 0.00 66.70 67.25 1j8i h VAL 60 Cb 0.58 -0.15 -0.04 0.00 -1.52 0.00 0.00 31.29 30.15 1j8i h VAL 60 CO 0.04 0.22 0.35 -0.09 0.02 0.00 0.00 177.57 178.11 1j8i h ARG 61 N 1.23 0.67 -0.10 1.57 1.12 -0.92 -2.57 114.38 115.37 1j8i h ARG 61 Ca 0.38 -0.04 -0.14 0.00 -1.11 0.00 0.00 59.98 59.06 1j8i h ARG 61 Cb -0.03 -0.15 0.01 0.00 -0.01 0.00 0.00 29.97 29.79 1j8i h ARG 61 CO -0.11 0.44 -0.50 1.03 -3.11 0.00 0.00 179.97 177.72 1j8i h SER 62 N 0.69 0.62 -1.57 -3.80 0.87 -1.13 -3.15 113.55 106.07 1j8i h SER 62 Ca 0.25 -0.64 0.49 0.00 -1.23 0.00 0.00 61.79 60.66 1j8i h SER 62 Cb 0.08 -0.18 -0.11 0.00 -0.44 0.00 0.00 62.40 61.75 1j8i h SER 62 CO -0.13 1.16 1.08 0.24 -0.53 0.00 0.00 176.83 178.65 1j8i h MET 63 N 0.12 0.03 -0.27 2.24 2.86 0.88 1.62 114.93 122.42 1j8i h MET 63 Ca -0.03 -0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.60 1j8i h MET 63 Cb 1.14 -0.01 -0.01 0.00 0.06 0.00 0.00 31.60 32.78 1j8i h MET 63 CO 0.10 0.02 0.14 0.22 1.06 0.00 0.00 176.91 178.45 1j8i h ASP 64 N 0.03 0.34 0.63 1.22 3.58 -1.46 -0.15 116.42 120.61 1j8i h ASP 64 Ca 0.86 -0.11 -0.11 0.00 0.42 0.00 0.00 57.03 58.09 1j8i h ASP 64 Cb 3.06 -0.09 -0.02 0.00 1.72 0.00 0.00 39.33 44.01 1j8i h ASP 64 CO -0.25 0.35 -0.52 0.08 -2.88 0.00 0.00 179.24 176.03 1j8i h ARG 65 N 0.31 0.00 -0.38 0.28 0.11 0.21 -1.26 114.38 113.65 1j8i h ARG 65 Ca 0.09 0.00 -0.09 0.00 0.10 0.00 0.00 59.98 60.09 1j8i h ARG 65 Cb 0.10 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 31.16 1j8i h ARG 65 CO -0.01 0.52 -0.12 -0.22 0.10 0.00 0.00 179.97 180.23 1j8i h LYS 66 N 0.00 0.67 -0.92 0.08 1.63 -0.25 -2.94 116.57 114.84 1j8i h LYS 66 Ca -0.01 -0.21 -0.59 0.00 -0.85 0.00 0.00 60.65 59.00 1j8i h LYS 66 Cb 0.97 -0.06 -0.40 0.00 -0.60 0.00 0.00 32.23 32.14 1j8i h LYS 66 CO 0.07 0.77 -0.42 0.45 -3.45 0.00 0.00 179.45 176.86 1j8i n SER 67 N -4.17 5.53 -0.11 4.20 2.88 -0.12 -4.48 113.62 117.34 1j8i n SER 67 Ca 0.01 -3.76 -0.21 0.00 -1.33 0.00 0.00 58.87 53.58 1j8i n SER 67 Cb 0.35 -0.50 -0.09 0.00 -0.75 0.00 0.00 64.21 63.23 1j8i n SER 67 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 1j8i n ASN 68 N -0.72 1.90 0.04 -3.46 3.02 -0.50 -4.36 115.26 111.18 1j8i n ASN 68 Ca 0.47 0.41 -0.20 0.00 -0.03 0.00 0.00 54.58 55.23 1j8i n ASN 68 Cb 0.85 -0.87 -0.14 0.00 -0.61 0.00 0.00 39.78 39.01 1j8i n ASN 68 CO 0.00 0.00 0.00 0.74 -2.62 0.00 0.00 177.26 175.38 1j8i h THR 69 N -1.00 0.88 -0.94 3.41 2.02 -1.83 -3.36 112.91 112.09 1j8i h THR 69 Ca -0.39 -2.53 0.19 0.00 0.77 0.00 0.00 66.41 64.45 1j8i h THR 69 Cb 1.27 2.66 -0.18 0.00 -1.74 0.00 0.00 68.15 70.16 1j8i h THR 69 CO -0.24 0.84 -0.23 -0.09 0.37 0.00 0.00 175.52 176.17 1j8i h ARG 70 N 0.08 0.00 -6.01 6.66 2.43 -1.81 -3.39 114.38 112.34 1j8i h ARG 70 Ca -0.34 -0.00 -0.62 0.00 -0.81 0.00 0.00 59.98 58.21 1j8i h ARG 70 Cb 2.06 -0.00 0.16 0.00 -0.42 0.00 0.00 29.97 31.77 1j8i h ARG 70 CO 0.14 0.00 -0.98 -1.71 -1.51 0.00 0.00 179.97 175.91 1j8i n ASN 71 N -5.60 -2.98 0.00 -3.80 5.15 -1.26 -0.70 115.26 106.08 1j8i n ASN 71 Ca 0.15 0.78 0.00 0.00 -0.60 0.00 0.00 54.58 54.91 1j8i n ASN 71 Cb 0.48 -0.88 0.00 0.00 -0.53 0.00 0.00 39.78 38.84 1j8i n ASN 71 CO 0.00 0.00 0.00 -3.20 1.40 0.00 0.00 177.26 175.46 1j8i n ASN 72 N 2.33 0.00 -2.68 1.20 2.85 -1.26 -4.79 115.26 112.91 1j8i n ASN 72 Ca 0.11 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.58 1j8i n ASN 72 Cb 0.41 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.43 1j8i n ASN 72 CO 0.00 0.00 0.00 0.80 -2.11 0.00 0.00 177.26 175.95 1j8i n MET 73 N 0.00 -0.39 -2.65 1.20 0.00 0.13 -4.99 117.12 110.42 1j8i n MET 73 Ca 0.00 0.71 -0.08 0.00 -0.00 0.00 0.00 57.70 58.33 1j8i n MET 73 Cb 0.00 -0.77 -0.02 0.00 0.00 0.00 0.00 33.22 32.43 1j8i n MET 73 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 175.97 176.41 1j8i n ILE 74 N 1.39 0.00 -4.07 1.12 -0.00 -1.26 -4.84 119.36 111.70 1j8i n ILE 74 Ca 0.00 -0.59 -0.41 0.00 -0.00 0.00 0.00 62.75 61.75 1j8i n ILE 74 Cb 0.33 0.14 0.00 0.00 -0.00 0.00 0.00 39.64 40.11 1j8i n ILE 74 CO 0.00 0.00 0.00 1.67 -0.00 0.00 0.00 176.55 178.22 1j8i n GLN 75 N -0.29 -0.36 -1.37 6.28 0.00 -1.26 -4.67 117.38 115.72 1j8i n GLN 75 Ca -0.04 -0.00 -0.50 0.00 -0.00 0.00 0.00 57.00 56.46 1j8i n GLN 75 Cb 0.16 -2.20 -0.05 0.00 0.00 0.00 0.00 30.24 28.15 1j8i n GLN 75 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.06 174.69 1j8i n THR 76 N -4.61 1.17 -1.23 1.69 5.66 -1.26 -4.85 114.28 110.84 1j8i n THR 76 Ca -0.12 -0.29 -0.33 0.00 -3.05 0.00 0.00 64.05 60.25 1j8i n THR 76 Cb 0.52 0.00 0.11 0.00 -1.55 0.00 0.00 70.33 69.41 1j8i n THR 76 CO 0.00 0.00 0.00 -1.59 -3.05 0.00 0.00 175.07 170.43 1j8i s LYS 77 N -0.58 1.83 0.33 1.09 -2.85 -1.26 -4.96 119.74 113.34 1j8i s LYS 77 Ca 0.71 1.72 -0.27 0.00 -1.00 0.00 0.00 55.97 57.13 1j8i s LYS 77 Cb -1.01 -1.80 -0.09 0.00 -2.06 0.00 0.00 37.83 32.87 1j8i s LYS 77 CO 0.54 -2.06 1.07 -1.25 0.10 0.00 0.00 175.35 173.74 1j8i s PRO 78 N -4.11 4.43 1.07 1.78 0.04 -1.26 -5.04 135.00 131.92 1j8i s PRO 78 Ca 0.73 1.65 -0.16 0.00 0.04 0.00 0.00 61.00 63.26 1j8i s PRO 78 Cb -0.28 -2.90 0.22 0.00 0.04 0.00 0.00 34.50 31.59 1j8i s PRO 78 CO 0.49 0.07 1.13 0.99 0.04 0.00 0.00 177.00 179.72 1j8i s THR 79 N -1.39 1.83 0.00 1.26 2.01 -1.26 -5.08 115.64 113.01 1j8i s THR 79 Ca 0.50 0.00 0.00 0.00 0.31 0.00 0.00 61.69 62.50 1j8i s THR 79 Cb -0.27 -2.58 0.00 0.00 0.01 0.00 0.00 72.50 69.66 1j8i s THR 79 CO 0.34 0.00 0.00 0.61 -0.69 0.00 0.00 174.62 174.88 1j8i n GLY 80 N -1.48 0.64 0.00 4.40 0.00 -1.26 -5.16 105.19 102.34 1j8i n GLY 80 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.12 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 -3.71 2.61 5.66 -1.26 -5.20 114.28 112.39 1j8i n THR 81 Ca 0.00 0.00 -0.03 0.00 -3.05 0.00 0.00 64.05 60.97 1j8i n THR 81 Cb 0.00 0.00 -0.01 0.00 -1.55 0.00 0.00 70.33 68.77 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 2.59 1.05 0.07 1.09 0.74 -1.26 -5.19 119.66 118.76 1j8i s GLN 82 Ca 0.00 -0.56 -0.01 0.00 0.05 0.00 0.00 55.36 54.84 1j8i s GLN 82 Cb 0.00 0.37 -0.04 0.00 1.10 0.00 0.00 33.01 34.44 1j8i s GLN 82 CO 0.00 -0.48 -0.02 -1.14 -0.55 0.00 0.00 175.29 173.11 1j8i s GLN 83 N -3.16 0.68 0.21 1.67 0.74 -1.26 -5.17 119.66 113.38 1j8i s GLN 83 Ca 0.12 -1.27 -0.03 0.00 0.05 0.00 0.00 55.36 54.22 1j8i s GLN 83 Cb -0.01 0.19 -0.03 0.00 1.10 0.00 0.00 33.01 34.26 1j8i s GLN 83 CO 0.00 -0.13 0.21 -1.12 -0.55 0.00 0.00 175.29 173.70 1j8i s SER 84 N -2.95 0.12 0.16 6.67 0.01 -1.26 -5.18 113.70 111.27 1j8i s SER 84 Ca 0.11 -1.30 -0.02 0.00 1.31 0.00 0.00 55.95 56.05 1j8i s SER 84 Cb 0.08 0.43 -0.04 0.00 0.21 0.00 0.00 66.02 66.70 1j8i s SER 84 CO -0.07 -0.91 0.11 -0.89 0.41 0.00 0.00 173.24 171.88 1j8i s THR 85 N -4.11 0.06 0.15 1.44 2.01 -1.26 -5.17 115.64 108.76 1j8i s THR 85 Ca 0.35 -1.89 0.09 0.00 0.31 0.00 0.00 61.69 60.56 1j8i s THR 85 Cb 0.05 -2.18 -0.04 0.00 0.01 0.00 0.00 72.50 70.34 1j8i s THR 85 CO 0.12 -0.29 -0.21 0.21 -0.69 0.00 0.00 174.62 173.76 1j8i s ASN 86 N -3.08 2.85 0.38 3.53 3.84 -1.26 -5.15 114.94 116.05 1j8i s ASN 86 Ca 0.28 -0.81 0.06 0.00 0.21 0.00 0.00 52.86 52.61 1j8i s ASN 86 Cb 0.07 -0.18 -0.02 0.00 -0.55 0.00 0.00 41.25 40.57 1j8i s ASN 86 CO 0.05 0.04 0.22 0.35 -2.79 0.00 0.00 177.10 174.97 1j8i n THR 87 N 0.55 0.00 -3.15 -5.21 -2.24 -1.26 -5.15 114.28 97.82 1j8i n THR 87 Ca -0.15 -2.47 0.05 0.00 -2.27 0.00 0.00 64.05 59.21 1j8i n THR 87 Cb 0.56 1.07 -0.02 0.00 -2.10 0.00 0.00 70.33 69.84 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 -3.27 -3.38 -0.29 6.98 0.00 -1.26 -5.15 121.76 115.39 1j8i s ALA 88 Ca 0.31 1.45 -0.10 0.00 0.00 0.00 0.00 51.96 53.63 1j8i s ALA 88 Cb 0.02 -2.49 0.13 0.00 0.00 0.00 0.00 23.12 20.77 1j8i s ALA 88 CO 0.22 -1.47 0.64 0.54 0.00 0.00 0.00 175.76 175.69 1j8i s VAL 89 N 2.95 -0.97 0.16 0.00 0.11 -1.26 -5.17 120.40 116.22 1j8i s VAL 89 Ca 0.01 0.01 0.10 0.00 -2.93 0.00 0.00 61.98 59.17 1j8i s VAL 89 Cb -0.10 -0.98 -0.04 0.00 -1.53 0.00 0.00 36.38 33.72 1j8i s VAL 89 CO -0.12 0.00 -0.23 -0.89 -3.33 0.00 0.00 175.10 170.53 1j8i s THR 90 N 2.87 2.14 0.99 5.04 2.01 -1.26 -5.11 115.64 122.32 1j8i s THR 90 Ca -0.06 -1.86 -0.17 0.00 0.31 0.00 0.00 61.69 59.91 1j8i s THR 90 Cb -0.12 -1.95 -0.11 0.00 0.01 0.00 0.00 72.50 70.33 1j8i s THR 90 CO -0.19 -0.08 -0.62 0.00 -0.69 0.00 0.00 174.62 173.04 1j8i n LEU 91 N 0.59 -4.40 -4.46 4.42 -0.00 -1.26 -4.92 117.00 106.96 1j8i n LEU 91 Ca -0.15 0.18 -0.30 0.00 -0.00 0.00 0.00 56.01 55.73 1j8i n LEU 91 Cb 0.55 -0.83 0.26 0.00 -0.00 0.00 0.00 43.42 43.40 1j8i n LEU 91 CO 0.26 -5.07 0.53 0.42 -0.00 0.00 0.00 177.39 173.53 1j8i s THR 92 N -2.09 1.42 -2.54 1.47 -4.23 -1.26 -5.33 115.64 103.08 1j8i s THR 92 Ca 0.44 0.00 0.28 0.00 -1.18 0.00 0.00 61.69 61.22 1j8i s THR 92 Cb -0.15 -2.30 0.52 0.00 1.34 0.00 0.00 72.50 71.91 1j8i s THR 92 CO 0.77 0.00 1.71 0.61 -0.54 0.00 0.00 174.62 177.17