#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 -0.08 3.75 7.55 0.00 -1.26 -5.11 105.19 110.05 1j8i n GLY 2 Ca 0.00 -0.85 -0.41 0.00 0.00 0.00 0.00 46.02 44.77 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 7.02 0.61 1.61 0.01 -1.26 -5.03 113.70 112.66 1j8i s SER 3 Ca 0.00 2.42 0.02 0.00 1.31 0.00 0.00 55.95 59.70 1j8i s SER 3 Cb 0.00 -2.63 0.08 0.00 0.21 0.00 0.00 66.02 63.68 1j8i s SER 3 CO 0.00 -0.37 0.85 -0.70 0.41 0.00 0.00 173.24 173.43 1j8i s GLU 4 N -1.12 2.17 0.33 12.44 2.12 -1.26 -5.12 118.70 128.26 1j8i s GLU 4 Ca 0.49 -1.08 0.10 0.00 0.36 0.00 0.00 54.97 54.84 1j8i s GLU 4 Cb -0.35 -2.47 -0.06 0.00 0.26 0.00 0.00 34.13 31.51 1j8i s GLU 4 CO 0.44 -1.00 -0.11 0.08 -0.54 0.00 0.00 175.26 174.12 1j8i s VAL 5 N -2.87 2.22 0.00 3.70 1.01 -1.26 -4.32 120.40 118.87 1j8i s VAL 5 Ca 0.61 -2.23 0.00 0.00 0.00 0.00 0.00 61.98 60.36 1j8i s VAL 5 Cb -0.08 -2.57 0.00 0.00 0.00 0.00 0.00 36.38 33.74 1j8i s VAL 5 CO 0.40 -0.25 0.00 -0.24 0.00 0.00 0.00 175.10 175.02 1j8i n SER 6 N -0.74 0.00 -0.07 3.32 2.88 -1.26 -4.70 113.62 113.05 1j8i n SER 6 Ca -0.05 0.00 -0.14 0.00 -1.33 0.00 0.00 58.87 57.34 1j8i n SER 6 Cb 0.63 0.00 -0.05 0.00 -0.75 0.00 0.00 64.21 64.04 1j8i n SER 6 CO 0.00 0.00 0.00 -0.90 -1.23 0.00 0.00 175.04 172.91 1j8i n ASP 7 N 0.00 1.24 -0.35 -3.46 5.75 -1.26 -3.32 116.55 115.15 1j8i n ASP 7 Ca 0.00 0.21 0.31 0.00 -0.01 0.00 0.00 54.79 55.30 1j8i n ASP 7 Cb 0.00 -0.50 0.57 0.00 -1.03 0.00 0.00 41.12 40.17 1j8i n ASP 7 CO 0.00 0.00 0.00 0.07 -0.11 0.00 0.00 177.20 177.16 1j8i h LYS 8 N -0.58 0.09 0.64 0.11 2.10 -1.84 0.36 116.57 117.44 1j8i h LYS 8 Ca -0.31 -0.01 -0.03 0.00 -2.00 0.00 0.00 60.65 58.30 1j8i h LYS 8 Cb 1.17 -0.02 0.01 0.00 -0.90 0.00 0.00 32.23 32.49 1j8i h LYS 8 CO -0.19 0.06 -0.31 -0.09 -2.00 0.00 0.00 179.45 176.92 1j8i h ARG 9 N 0.09 -0.82 0.00 0.07 2.43 -1.92 -3.48 114.38 110.74 1j8i h ARG 9 Ca 0.82 0.06 0.00 0.00 -0.81 0.00 0.00 59.98 60.05 1j8i h ARG 9 Cb 2.18 0.19 0.00 0.00 -0.42 0.00 0.00 29.97 31.92 1j8i h ARG 9 CO -0.67 -0.51 0.00 2.41 -1.51 0.00 0.00 179.97 179.69 1j8i n THR 10 N -5.37 0.00 -2.61 0.20 -1.04 0.13 -5.14 114.28 100.45 1j8i n THR 10 Ca -0.12 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.89 1j8i n THR 10 Cb 0.36 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.87 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 -3.13 0.00 0.31 -1.26 -4.60 118.33 109.65 1j8i n VAL 12 Ca 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 64.34 64.43 1j8i n VAL 12 Cb 0.00 -0.97 0.00 0.00 -0.91 0.00 0.00 33.84 31.96 1j8i n VAL 12 CO 0.00 0.00 0.00 -1.54 -1.32 0.00 0.00 176.83 173.97 1j8i n SER 13 N -1.72 1.55 -4.30 4.52 3.41 -1.26 -5.08 113.62 110.74 1j8i n SER 13 Ca 0.00 -0.35 -0.43 0.00 -0.26 0.00 0.00 58.87 57.83 1j8i n SER 13 Cb 0.00 0.00 -0.07 0.00 -0.26 0.00 0.00 64.21 63.88 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 5.74 0.00 1.04 1.43 -1.26 -4.43 118.68 121.19 1j8i s LEU 14 Ca 0.00 -1.64 0.00 0.00 -1.03 0.00 0.00 54.13 51.46 1j8i s LEU 14 Cb 0.00 -2.12 0.00 0.00 0.03 0.00 0.00 46.19 44.10 1j8i s LEU 14 CO 0.00 -0.71 0.00 0.41 0.23 0.00 0.00 176.35 176.28 1j8i n THR 15 N 5.10 0.00 -0.80 5.49 -1.04 -0.55 -4.79 114.28 117.69 1j8i n THR 15 Ca -0.11 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.90 1j8i n THR 15 Cb 0.42 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.93 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 -3.40 12.58 5.66 -1.26 -4.93 114.28 122.92 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 n GLN 17 N -2.00 0.54 -1.99 1.09 10.64 -1.26 -5.05 117.38 119.35 1j8i n GLN 17 Ca 0.00 -3.37 -0.25 0.00 -1.83 0.00 0.00 57.00 51.54 1j8i n GLN 17 Cb 0.00 -1.66 -0.06 0.00 -0.86 0.00 0.00 30.24 27.66 1j8i n GLN 17 CO 0.00 0.00 0.00 0.50 -1.83 0.00 0.00 177.06 175.73 1j8i s ARG 18 N -0.44 2.36 0.27 2.61 3.52 -1.26 -4.93 118.95 121.09 1j8i s ARG 18 Ca 0.33 -0.58 -0.05 0.00 -0.13 0.00 0.00 55.73 55.30 1j8i s ARG 18 Cb 0.06 -5.11 -0.05 0.00 -1.56 0.00 0.00 34.95 28.29 1j8i s ARG 18 CO -0.17 -3.84 0.54 -0.48 -0.81 0.00 0.00 175.30 170.53 1j8i s LEU 19 N 11.28 4.08 0.21 -0.88 2.34 -1.26 -5.06 118.68 129.39 1j8i s LEU 19 Ca 0.72 0.70 -0.30 0.00 0.06 0.00 0.00 54.13 55.31 1j8i s LEU 19 Cb -0.05 -3.51 -0.08 0.00 -0.56 0.00 0.00 46.19 41.99 1j8i s LEU 19 CO 0.07 -0.17 1.11 -2.16 -1.06 0.00 0.00 176.35 174.13 1j8i s PRO 20 N -3.46 4.60 0.42 1.48 0.04 -1.26 -4.91 135.00 131.91 1j8i s PRO 20 Ca 0.44 1.75 0.18 0.00 0.04 0.00 0.00 61.00 63.41 1j8i s PRO 20 Cb -0.11 -3.25 1.10 0.00 0.04 0.00 0.00 34.50 32.28 1j8i s PRO 20 CO 0.29 0.10 1.85 -0.24 0.04 0.00 0.00 177.00 179.04 1j8i h VAL 21 N 3.56 0.66 0.00 -0.36 3.04 -1.95 1.43 116.25 122.63 1j8i h VAL 21 Ca -0.45 -0.13 0.00 0.00 -1.01 0.00 0.00 66.70 65.11 1j8i h VAL 21 Cb 1.21 0.23 0.00 0.00 -2.01 0.00 0.00 31.29 30.73 1j8i h VAL 21 CO 0.71 0.07 0.00 -1.28 -1.01 0.00 0.00 177.57 176.06 1j8i h SER 22 N 0.39 0.00 0.22 3.17 0.87 -2.00 0.17 113.55 116.38 1j8i h SER 22 Ca 0.48 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 61.04 1j8i h SER 22 Cb 1.23 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.19 1j8i h SER 22 CO -0.18 0.00 -0.95 0.54 -0.53 0.00 0.00 176.83 175.71 1j8i n ARG 23 N -2.97 0.11 -3.79 2.24 3.00 0.49 -4.91 116.66 110.83 1j8i n ARG 23 Ca -0.02 -0.01 -0.29 0.00 -0.01 0.00 0.00 57.85 57.51 1j8i n ARG 23 Cb 0.12 -1.52 -0.04 0.00 0.00 0.00 0.00 32.46 31.02 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 -3.08 5.27 0.00 0.55 1.01 0.60 -3.45 121.20 122.10 1j8i s ILE 24 Ca 0.07 -0.31 0.00 0.00 0.00 0.00 0.00 60.65 60.40 1j8i s ILE 24 Cb 0.16 -3.67 0.00 0.00 0.01 0.00 0.00 42.46 38.95 1j8i s ILE 24 CO 0.82 -0.01 0.00 1.17 0.00 0.00 0.00 174.94 176.91 1j8i n LYS 25 N -0.16 0.00 -4.65 2.79 3.00 0.51 -4.73 118.16 114.91 1j8i n LYS 25 Ca -0.04 0.00 -0.32 0.00 -0.00 0.00 0.00 58.31 57.95 1j8i n LYS 25 Cb 0.52 0.00 -0.07 0.00 0.00 0.00 0.00 35.03 35.48 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 0.00 1.27 0.07 3.15 -1.32 -0.78 -3.66 115.64 114.36 1j8i s THR 26 Ca 0.00 -1.94 -0.05 0.00 -1.21 0.00 0.00 61.69 58.49 1j8i s THR 26 Cb 0.00 -2.21 -0.02 0.00 -1.51 0.00 0.00 72.50 68.76 1j8i s THR 26 CO 0.00 0.00 0.08 -0.72 -2.21 0.00 0.00 174.62 171.77 1j8i s TYR 27 N -2.86 0.32 -0.08 9.09 1.13 -1.26 0.20 117.35 123.89 1j8i s TYR 27 Ca 0.11 -0.79 -0.03 0.00 -1.41 0.00 0.00 57.07 54.94 1j8i s TYR 27 Cb 0.02 -0.21 0.05 0.00 -1.10 0.00 0.00 41.96 40.71 1j8i s TYR 27 CO 0.06 -0.46 0.17 0.99 -2.51 0.00 0.00 175.55 173.80 1j8i s THR 28 N -3.78 -0.20 -0.08 -3.49 2.01 0.11 -4.96 115.64 105.27 1j8i s THR 28 Ca 0.05 0.29 0.02 0.00 0.31 0.00 0.00 61.69 62.36 1j8i s THR 28 Cb 0.06 -0.29 -0.02 0.00 0.01 0.00 0.00 72.50 72.25 1j8i s THR 28 CO -0.10 0.12 -0.13 -0.63 -0.69 0.00 0.00 174.62 173.19 1j8i s ILE 29 N 1.91 3.17 0.42 1.82 1.01 -1.26 0.77 121.20 129.04 1j8i s ILE 29 Ca -0.01 -0.67 0.08 0.00 0.00 0.00 0.00 60.65 60.05 1j8i s ILE 29 Cb -0.12 -2.27 -0.01 0.00 0.01 0.00 0.00 42.46 40.07 1j8i s ILE 29 CO -0.06 0.57 0.43 0.42 0.00 0.00 0.00 174.94 176.30 1j8i s THR 30 N -0.43 2.70 -0.00 2.92 -4.23 -1.08 -4.98 115.64 110.54 1j8i s THR 30 Ca 0.05 -1.27 0.00 0.00 -1.18 0.00 0.00 61.69 59.30 1j8i s THR 30 Cb -0.12 -2.97 -0.00 0.00 1.34 0.00 0.00 72.50 70.75 1j8i s THR 30 CO 0.02 0.00 0.01 -0.62 -0.54 0.00 0.00 174.62 173.49 1j8i n GLU 31 N -1.63 0.32 -0.48 3.99 4.71 -1.26 -3.91 120.64 122.38 1j8i n GLU 31 Ca 0.05 -0.00 -0.12 0.00 -0.01 0.00 0.00 57.16 57.07 1j8i n GLU 31 Cb 0.61 -0.98 0.10 0.00 -1.01 0.00 0.00 31.44 30.16 1j8i n GLU 31 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1j8i n GLY 32 N 2.42 -2.38 0.69 0.62 0.00 -1.26 -4.51 105.19 100.77 1j8i n GLY 32 Ca -0.00 -1.50 0.49 0.00 0.00 0.00 0.00 46.02 45.01 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 -1.56 0.00 0.78 1.61 0.02 -2.05 0.67 113.55 113.02 1j8i h SER 33 Ca -0.17 0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 60.74 1j8i h SER 33 Cb 0.51 0.00 0.01 0.00 0.14 0.00 0.00 62.40 63.06 1j8i h SER 33 CO 0.11 0.00 -0.37 0.25 -1.14 0.00 0.00 176.83 175.68 1j8i h LEU 34 N 0.00 -0.89 -1.82 5.07 6.46 -1.93 -3.45 115.31 118.74 1j8i h LEU 34 Ca 0.87 0.03 -0.51 0.00 -0.12 0.00 0.00 57.88 58.15 1j8i h LEU 34 Cb 3.64 0.23 -0.21 0.00 -0.73 0.00 0.00 40.66 43.59 1j8i h LEU 34 CO -0.01 -0.58 -0.78 -1.14 -0.62 0.00 0.00 178.44 175.31 1j8i n ARG 35 N -5.14 -0.90 -4.39 1.25 0.00 0.23 -4.89 116.66 102.82 1j8i n ARG 35 Ca -0.13 0.09 -0.23 0.00 -0.00 0.00 0.00 57.85 57.57 1j8i n ARG 35 Cb 0.41 -3.20 -0.11 0.00 0.00 0.00 0.00 32.46 29.56 1j8i n ARG 35 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1j8i s ALA 36 N -3.78 2.32 -0.28 5.13 0.00 -1.26 -4.71 121.76 119.17 1j8i s ALA 36 Ca 0.19 -1.63 -0.14 0.00 0.00 0.00 0.00 51.96 50.37 1j8i s ALA 36 Cb -0.11 -0.23 -0.04 0.00 0.00 0.00 0.00 23.12 22.74 1j8i s ALA 36 CO 0.83 0.29 0.34 0.14 0.00 0.00 0.00 175.76 177.36 1j8i s VAL 37 N -2.12 5.19 -0.29 0.00 -7.23 0.10 -2.62 120.40 113.43 1j8i s VAL 37 Ca 0.21 0.42 -0.12 0.00 -1.81 0.00 0.00 61.98 60.67 1j8i s VAL 37 Cb -0.06 -3.69 -0.04 0.00 0.56 0.00 0.00 36.38 33.15 1j8i s VAL 37 CO 0.09 0.13 0.25 -0.63 -0.31 0.00 0.00 175.10 174.64 1j8i s ILE 38 N 2.01 5.26 -0.30 -0.62 -1.09 0.23 0.14 121.20 126.84 1j8i s ILE 38 Ca 0.13 0.23 -0.11 0.00 -2.23 0.00 0.00 60.65 58.68 1j8i s ILE 38 Cb -0.16 -3.61 -0.03 0.00 -1.58 0.00 0.00 42.46 37.08 1j8i s ILE 38 CO 0.10 0.18 0.18 -0.36 -1.23 0.00 0.00 174.94 173.82 1j8i s PHE 39 N 1.85 3.19 -0.21 3.97 0.08 0.55 0.10 117.98 127.51 1j8i s PHE 39 Ca 0.09 -0.22 -0.09 0.00 0.12 0.00 0.00 56.93 56.84 1j8i s PHE 39 Cb -0.16 -2.38 -0.05 0.00 -0.57 0.00 0.00 43.02 39.86 1j8i s PHE 39 CO 0.11 -0.32 0.12 0.42 -0.10 0.00 0.00 175.22 175.45 1j8i s ILE 40 N 1.69 5.14 0.36 0.64 1.01 0.13 -0.88 121.20 129.30 1j8i s ILE 40 Ca 0.06 0.10 0.06 0.00 0.00 0.00 0.00 60.65 60.87 1j8i s ILE 40 Cb -0.17 -3.36 -0.00 0.00 0.01 0.00 0.00 42.46 38.94 1j8i s ILE 40 CO 0.09 0.41 0.51 0.42 0.00 0.00 0.00 174.94 176.37 1j8i s THR 41 N 0.69 3.90 0.55 2.92 -4.23 -0.81 0.19 115.64 118.85 1j8i s THR 41 Ca 0.06 -0.94 0.40 0.00 -1.18 0.00 0.00 61.69 60.03 1j8i s THR 41 Cb -0.13 -3.36 0.41 0.00 1.34 0.00 0.00 72.50 70.77 1j8i s THR 41 CO 0.01 -0.15 2.28 0.11 -0.54 0.00 0.00 174.62 176.33 1j8i h LYS 42 N 0.79 0.00 0.00 3.99 1.57 -1.84 0.22 116.57 121.29 1j8i h LYS 42 Ca -0.45 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.33 1j8i h LYS 42 Cb 1.26 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.57 1j8i h LYS 42 CO 0.52 0.01 0.00 -0.09 -0.57 0.00 0.00 179.45 179.32 1j8i h ARG 43 N 0.00 0.00 0.00 3.15 2.43 -1.93 -3.46 114.38 114.56 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 0.10 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.65 1j8i h ARG 43 CO 0.00 0.00 0.00 0.41 -1.51 0.00 0.00 179.97 178.87 1j8i n GLY 44 N 0.59 0.49 3.64 2.80 0.00 0.76 -5.04 105.19 108.44 1j8i n GLY 44 Ca 0.03 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.62 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 3.99 -0.14 0.99 2.96 -1.26 -4.78 118.68 120.44 1j8i s LEU 45 Ca 0.00 1.12 -0.05 0.00 -0.22 0.00 0.00 54.13 54.97 1j8i s LEU 45 Cb 0.00 -3.51 -0.04 0.00 0.50 0.00 0.00 46.19 43.14 1j8i s LEU 45 CO 0.00 -0.80 0.05 -0.54 -1.32 0.00 0.00 176.35 173.73 1j8i s LYS 46 N 3.47 3.59 0.05 1.98 1.02 -1.26 -1.92 119.74 126.68 1j8i s LYS 46 Ca 0.44 -0.35 0.04 0.00 0.02 0.00 0.00 55.97 56.12 1j8i s LYS 46 Cb -0.13 -3.06 -0.02 0.00 -0.52 0.00 0.00 37.83 34.09 1j8i s LYS 46 CO 0.12 0.46 -0.11 0.08 -0.92 0.00 0.00 175.35 174.99 1j8i s VAL 47 N -0.19 0.80 0.18 3.17 1.01 -0.06 -4.66 120.40 120.65 1j8i s VAL 47 Ca 0.07 -1.08 -0.01 0.00 0.00 0.00 0.00 61.98 60.96 1j8i s VAL 47 Cb -0.12 -0.80 -0.04 0.00 0.00 0.00 0.00 36.38 35.41 1j8i s VAL 47 CO 0.02 -0.24 0.37 0.00 0.00 0.00 0.00 175.10 175.25 1j8i s ALA 49 N -1.81 -0.88 0.07 0.00 0.00 0.37 -1.48 121.76 118.03 1j8i s ALA 49 Ca 0.38 0.18 -0.29 0.00 0.00 0.00 0.00 51.96 52.23 1j8i s ALA 49 Cb -0.11 0.35 -0.05 0.00 0.00 0.00 0.00 23.12 23.31 1j8i s ALA 49 CO 0.28 -0.45 0.93 -0.51 0.00 0.00 0.00 175.76 176.01 1j8i s ASP 50 N -2.06 7.42 0.00 0.00 1.01 -1.26 0.00 116.67 121.77 1j8i s ASP 50 Ca -0.05 1.70 0.18 0.00 0.71 0.00 0.00 52.55 55.09 1j8i s ASP 50 Cb -0.01 -2.56 1.08 0.00 1.01 0.00 0.00 42.92 42.44 1j8i s ASP 50 CO -0.03 -0.10 1.54 -0.81 0.21 0.00 0.00 175.17 175.98 1j8i n PRO 51 N 3.06 0.75 0.20 8.23 -0.04 -1.26 -2.52 135.00 143.41 1j8i n PRO 51 Ca 0.02 0.00 0.11 0.00 -0.04 0.00 0.00 63.50 63.59 1j8i n PRO 51 Cb 0.50 -1.38 0.13 0.00 -0.04 0.00 0.00 33.50 32.71 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 -6.59 0.54 5.75 -1.97 -3.42 115.11 109.42 1j8i h GLN 52 Ca 0.00 0.00 -0.53 0.00 -0.15 0.00 0.00 58.65 57.97 1j8i h GLN 52 Cb 0.00 0.00 0.02 0.00 1.07 0.00 0.00 27.48 28.57 1j8i h GLN 52 CO 0.00 0.04 0.61 0.00 -2.65 0.00 0.00 178.83 176.83 1j8i s ALA 53 N -3.21 3.47 0.23 3.38 0.00 -1.05 -4.92 121.76 119.67 1j8i s ALA 53 Ca 0.06 0.98 -0.03 0.00 0.00 0.00 0.00 51.96 52.97 1j8i s ALA 53 Cb 0.06 -3.46 0.24 0.00 0.00 0.00 0.00 23.12 19.96 1j8i s ALA 53 CO 0.69 -0.47 1.67 1.15 0.00 0.00 0.00 175.76 178.80 1j8i h THR 54 N 4.07 1.27 -0.18 0.00 2.02 -1.91 0.76 112.91 118.94 1j8i h THR 54 Ca -0.43 -1.26 -0.21 0.00 0.77 0.00 0.00 66.41 65.28 1j8i h THR 54 Cb 1.21 1.16 0.00 0.00 -1.74 0.00 0.00 68.15 68.79 1j8i h THR 54 CO 0.79 0.42 -0.70 4.11 0.37 0.00 0.00 175.52 180.52 1j8i h TRP 55 N 0.66 1.00 0.14 3.16 5.08 -1.97 0.26 115.95 124.28 1j8i h TRP 55 Ca 0.10 -0.41 -0.01 0.00 1.08 0.00 0.00 58.89 59.65 1j8i h TRP 55 Cb 0.67 -0.17 0.00 0.00 -3.00 0.00 0.00 29.16 26.67 1j8i h TRP 55 CO 0.03 1.23 -0.07 0.28 -1.28 0.00 0.00 178.44 178.64 1j8i h VAL 56 N 0.54 0.89 -0.14 0.12 2.07 -1.80 0.89 116.25 118.83 1j8i h VAL 56 Ca -0.03 -0.12 -0.09 0.00 0.82 0.00 0.00 66.70 67.28 1j8i h VAL 56 Cb 1.31 0.97 -0.01 0.00 -1.52 0.00 0.00 31.29 32.04 1j8i h VAL 56 CO 0.14 0.03 -0.32 0.08 0.02 0.00 0.00 177.57 177.52 1j8i h ARG 57 N -0.25 0.27 -0.33 1.57 0.11 -0.85 -0.13 114.38 114.78 1j8i h ARG 57 Ca -0.02 -0.11 -0.14 0.00 0.10 0.00 0.00 59.98 59.82 1j8i h ARG 57 Cb 0.19 -0.01 -0.01 0.00 1.11 0.00 0.00 29.97 31.25 1j8i h ARG 57 CO 0.03 0.57 -0.32 -0.44 0.10 0.00 0.00 179.97 179.91 1j8i h ASP 58 N 0.23 0.86 -0.29 0.08 5.19 -0.03 -2.35 116.42 120.11 1j8i h ASP 58 Ca 0.03 -0.47 -0.10 0.00 -0.62 0.00 0.00 57.03 55.87 1j8i h ASP 58 Cb 0.69 -0.24 -0.02 0.00 0.18 0.00 0.00 39.33 39.94 1j8i h ASP 58 CO 0.05 1.15 -0.18 0.58 -3.12 0.00 0.00 179.24 177.72 1j8i h VAL 59 N 0.58 1.27 -0.96 -1.35 2.07 0.11 -2.55 116.25 115.42 1j8i h VAL 59 Ca 0.05 -1.27 0.03 0.00 0.82 0.00 0.00 66.70 66.34 1j8i h VAL 59 Cb 0.90 1.16 -0.05 0.00 -1.52 0.00 0.00 31.29 31.78 1j8i h VAL 59 CO 0.08 0.42 0.63 0.58 0.02 0.00 0.00 177.57 179.30 1j8i h VAL 60 N 0.66 1.18 -0.35 2.57 2.07 -0.86 1.58 116.25 123.11 1j8i h VAL 60 Ca 0.10 -0.42 -0.00 0.00 0.82 0.00 0.00 66.70 67.20 1j8i h VAL 60 Cb 0.67 -0.16 -0.02 0.00 -1.52 0.00 0.00 31.29 30.27 1j8i h VAL 60 CO 0.05 0.22 0.21 -0.09 0.02 0.00 0.00 177.57 177.98 1j8i h ARG 61 N 1.23 0.47 -0.16 1.57 1.12 -1.03 -2.81 114.38 114.78 1j8i h ARG 61 Ca 0.37 -0.04 -0.22 0.00 -1.11 0.00 0.00 59.98 58.99 1j8i h ARG 61 Cb -0.03 -0.10 0.01 0.00 -0.01 0.00 0.00 29.97 29.84 1j8i h ARG 61 CO -0.11 0.36 -0.75 1.03 -3.11 0.00 0.00 179.97 177.39 1j8i h SER 62 N 0.45 0.88 -1.64 -3.80 0.87 -1.04 -3.14 113.55 106.14 1j8i h SER 62 Ca 0.12 -0.57 0.50 0.00 -1.23 0.00 0.00 61.79 60.62 1j8i h SER 62 Cb 0.01 -0.26 -0.10 0.00 -0.44 0.00 0.00 62.40 61.61 1j8i h SER 62 CO -0.02 1.36 1.13 0.24 -0.53 0.00 0.00 176.83 179.01 1j8i h MET 63 N 0.52 0.02 -0.46 2.24 2.86 0.25 1.54 114.93 121.90 1j8i h MET 63 Ca -0.04 -0.00 0.03 0.00 -2.06 0.00 0.00 59.70 57.63 1j8i h MET 63 Cb 1.37 -0.01 -0.04 0.00 0.06 0.00 0.00 31.60 32.99 1j8i h MET 63 CO 0.15 0.02 0.25 0.22 1.06 0.00 0.00 176.91 178.61 1j8i h ASP 64 N 0.02 0.38 -0.14 1.22 1.82 -1.48 0.58 116.42 118.81 1j8i h ASP 64 Ca 0.87 0.02 -0.18 0.00 -0.39 0.00 0.00 57.03 57.35 1j8i h ASP 64 Cb 3.17 -0.06 -0.00 0.00 0.68 0.00 0.00 39.33 43.12 1j8i h ASP 64 CO -0.20 0.27 -0.55 -0.09 -1.61 0.00 0.00 179.24 177.05 1j8i h ARG 65 N 0.50 0.73 -0.42 0.28 2.43 0.20 -1.33 114.38 116.77 1j8i h ARG 65 Ca 0.19 -0.47 -0.04 0.00 -0.81 0.00 0.00 59.98 58.86 1j8i h ARG 65 Cb 0.07 0.06 -0.02 0.00 -0.42 0.00 0.00 29.97 29.66 1j8i h ARG 65 CO -0.12 1.09 0.08 -0.22 -1.51 0.00 0.00 179.97 179.29 1j8i h LYS 66 N 0.56 0.63 -0.80 0.20 1.63 -0.58 -2.20 116.57 116.02 1j8i h LYS 66 Ca 0.01 -0.12 -0.53 0.00 -0.85 0.00 0.00 60.65 59.16 1j8i h LYS 66 Cb 1.13 -0.10 -0.30 0.00 -0.60 0.00 0.00 32.23 32.36 1j8i h LYS 66 CO 0.11 0.60 0.18 0.45 -3.45 0.00 0.00 179.45 177.34 1j8i n SER 67 N -4.30 5.48 -0.13 4.20 2.88 0.20 -4.74 113.62 117.22 1j8i n SER 67 Ca 0.03 -3.76 -0.07 0.00 -1.33 0.00 0.00 58.87 53.74 1j8i n SER 67 Cb 0.21 -0.71 -0.00 0.00 -0.75 0.00 0.00 64.21 62.96 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 1.76 -0.96 -1.55 -3.46 -1.24 -0.57 -0.14 115.58 109.42 1j8i h ASN 68 Ca 0.47 0.18 -0.72 0.00 0.71 0.00 0.00 56.30 56.94 1j8i h ASN 68 Cb 1.40 0.47 -0.29 0.00 0.73 0.00 0.00 38.32 40.64 1j8i h ASN 68 CO 1.07 -0.29 0.87 1.07 -1.29 0.00 0.00 177.43 178.86 1j8i n THR 69 N -5.41 3.54 -0.29 -3.57 5.66 -1.26 -4.73 114.28 108.22 1j8i n THR 69 Ca 0.02 -3.77 0.12 0.00 -3.05 0.00 0.00 64.05 57.37 1j8i n THR 69 Cb 0.33 -1.21 0.28 0.00 -1.55 0.00 0.00 70.33 68.18 1j8i n THR 69 CO 0.00 0.00 0.00 0.08 -3.05 0.00 0.00 175.07 172.10 1j8i h ARG 70 N 2.56 0.22 -6.17 1.09 0.11 -1.36 -3.46 114.38 107.37 1j8i h ARG 70 Ca 0.57 -0.01 -0.38 0.00 0.10 0.00 0.00 59.98 60.25 1j8i h ARG 70 Cb 0.41 -0.05 0.07 0.00 1.11 0.00 0.00 29.97 31.51 1j8i h ARG 70 CO 1.46 0.15 -0.84 0.09 0.10 0.00 0.00 179.97 180.93 1j8i n ASN 71 N -5.20 -5.62 -3.91 0.08 4.13 -1.26 -2.40 115.26 101.07 1j8i n ASN 71 Ca 0.21 -0.89 -0.33 0.00 1.68 0.00 0.00 54.58 55.25 1j8i n ASN 71 Cb 0.66 -3.43 0.01 0.00 -1.54 0.00 0.00 39.78 35.48 1j8i n ASN 71 CO 0.00 0.00 0.00 0.59 0.28 0.00 0.00 177.26 178.13 1j8i n ASN 72 N -2.56 -4.56 -0.30 6.41 3.02 -1.26 -4.74 115.26 111.27 1j8i n ASN 72 Ca -0.11 -1.10 0.04 0.00 -0.03 0.00 0.00 54.58 53.38 1j8i n ASN 72 Cb 0.59 -1.64 0.11 0.00 -0.61 0.00 0.00 39.78 38.23 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 -3.55 -0.09 -3.64 3.52 1.56 -1.01 -4.48 117.12 109.43 1j8i n MET 73 Ca -0.25 1.28 -0.12 0.00 -0.27 0.00 0.00 57.70 58.35 1j8i n MET 73 Cb 0.65 -1.92 -0.07 0.00 2.15 0.00 0.00 33.22 34.03 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 -6.01 -0.00 -0.84 1.12 -4.36 -1.26 -5.07 121.20 104.78 1j8i s ILE 74 Ca -0.12 0.00 0.01 0.00 -0.26 0.00 0.00 60.65 60.28 1j8i s ILE 74 Cb 0.22 -0.95 0.32 0.00 1.25 0.00 0.00 42.46 43.29 1j8i s ILE 74 CO 0.64 0.00 1.38 0.00 0.24 0.00 0.00 174.94 177.20 1j8i n GLN 75 N 3.17 4.31 -2.68 0.37 10.64 -1.26 -5.03 117.38 126.89 1j8i n GLN 75 Ca -0.16 -4.73 -0.41 0.00 -1.83 0.00 0.00 57.00 49.88 1j8i n GLN 75 Cb 0.56 -2.37 -0.05 0.00 -0.86 0.00 0.00 30.24 27.52 1j8i n GLN 75 CO 0.00 0.00 0.00 0.95 -1.83 0.00 0.00 177.06 176.18 1j8i s THR 76 N -4.07 4.16 -0.02 -0.39 -4.23 -1.26 -5.05 115.64 104.78 1j8i s THR 76 Ca 0.42 1.96 -0.07 0.00 -1.18 0.00 0.00 61.69 62.82 1j8i s THR 76 Cb 0.20 -4.25 0.01 0.00 1.34 0.00 0.00 72.50 69.80 1j8i s THR 76 CO -0.10 0.38 0.15 -0.75 -0.54 0.00 0.00 174.62 173.76 1j8i s LYS 77 N -0.60 0.40 0.73 3.99 2.20 -1.26 -5.16 119.74 120.04 1j8i s LYS 77 Ca 0.45 -0.20 -0.11 0.00 -0.36 0.00 0.00 55.97 55.75 1j8i s LYS 77 Cb -0.26 0.17 0.03 0.00 -1.51 0.00 0.00 37.83 36.26 1j8i s LYS 77 CO 0.32 -0.09 1.07 -1.25 -0.36 0.00 0.00 175.35 175.05 1j8i s PRO 78 N -0.94 2.67 0.00 4.03 0.04 -1.26 -5.08 135.00 134.46 1j8i s PRO 78 Ca -0.10 0.85 0.00 0.00 0.04 0.00 0.00 61.00 61.78 1j8i s PRO 78 Cb -0.06 -1.97 0.00 0.00 0.04 0.00 0.00 34.50 32.52 1j8i s PRO 78 CO 0.01 -1.26 0.00 -2.37 0.04 0.00 0.00 177.00 173.42 1j8i n THR 79 N -3.22 0.00 0.00 1.26 5.66 -1.26 -5.15 114.28 111.56 1j8i n THR 79 Ca 0.07 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.07 1j8i n THR 79 Cb 0.54 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.32 1j8i n THR 79 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1j8i n GLY 80 N 1.40 0.07 3.89 1.09 0.00 -1.26 -5.17 105.19 105.21 1j8i n GLY 80 Ca 0.00 0.65 -0.29 0.00 0.00 0.00 0.00 46.02 46.37 1j8i n GLY 80 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1j8i s THR 81 N 0.00 2.38 0.04 2.61 -4.23 -1.26 -5.09 115.64 110.09 1j8i s THR 81 Ca 0.00 0.12 0.03 0.00 -1.18 0.00 0.00 61.69 60.67 1j8i s THR 81 Cb 0.00 -3.12 -0.02 0.00 1.34 0.00 0.00 72.50 70.70 1j8i s THR 81 CO 0.00 -0.16 -0.11 -1.10 -0.54 0.00 0.00 174.62 172.71 1j8i s GLN 82 N -5.52 0.69 0.20 3.99 1.11 -1.26 -5.16 119.66 113.72 1j8i s GLN 82 Ca 0.61 -0.71 0.06 0.00 0.01 0.00 0.00 55.36 55.33 1j8i s GLN 82 Cb -0.11 -0.61 -0.05 0.00 -1.01 0.00 0.00 33.01 31.23 1j8i s GLN 82 CO 0.50 0.14 -0.10 -1.14 0.01 0.00 0.00 175.29 174.70 1j8i s GLN 83 N -1.25 1.29 0.14 2.91 2.00 -1.26 -5.16 119.66 118.33 1j8i s GLN 83 Ca -0.03 -1.59 -0.20 0.00 -2.00 0.00 0.00 55.36 51.54 1j8i s GLN 83 Cb -0.08 -0.93 0.05 0.00 0.80 0.00 0.00 33.01 32.85 1j8i s GLN 83 CO 0.01 0.10 0.51 -1.12 -0.50 0.00 0.00 175.29 174.29 1j8i s SER 84 N -3.30 -0.41 0.09 6.67 0.01 -1.26 -5.18 113.70 110.32 1j8i s SER 84 Ca 0.23 -0.15 0.02 0.00 1.31 0.00 0.00 55.95 57.36 1j8i s SER 84 Cb 0.02 0.54 -0.04 0.00 0.21 0.00 0.00 66.02 66.75 1j8i s SER 84 CO 0.06 -0.92 -0.07 -0.89 0.41 0.00 0.00 173.24 171.83 1j8i s THR 85 N -3.78 0.74 0.38 1.44 2.01 -1.26 -5.17 115.64 110.00 1j8i s THR 85 Ca 0.02 -1.78 0.08 0.00 0.31 0.00 0.00 61.69 60.32 1j8i s THR 85 Cb 0.00 -1.50 -0.07 0.00 0.01 0.00 0.00 72.50 70.94 1j8i s THR 85 CO -0.12 -0.75 -0.04 0.20 -0.69 0.00 0.00 174.62 173.22 1j8i s ASN 86 N -2.76 3.80 0.47 3.53 0.01 -1.26 -5.16 114.94 113.57 1j8i s ASN 86 Ca 0.08 -1.29 0.00 0.00 -0.71 0.00 0.00 52.86 50.94 1j8i s ASN 86 Cb 0.02 -0.38 -0.00 0.00 0.41 0.00 0.00 41.25 41.30 1j8i s ASN 86 CO -0.03 -0.34 0.01 0.35 -1.51 0.00 0.00 177.10 175.58 1j8i n THR 87 N -0.89 0.00 0.00 1.60 -2.24 -1.26 -5.13 114.28 106.36 1j8i n THR 87 Ca -0.05 -2.24 0.00 0.00 -2.27 0.00 0.00 64.05 59.49 1j8i n THR 87 Cb 0.65 0.48 0.00 0.00 -2.10 0.00 0.00 70.33 69.36 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 -1.47 0.00 -4.01 6.98 0.00 -1.26 -5.14 120.51 115.61 1j8i n ALA 88 Ca -0.19 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 52.94 1j8i n ALA 88 Cb 0.60 0.00 -0.16 0.00 0.00 0.00 0.00 19.45 19.89 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 1.62 0.08 0.00 0.11 -1.26 -5.12 120.40 115.83 1j8i s VAL 89 Ca 0.00 -0.84 0.06 0.00 -2.93 0.00 0.00 61.98 58.26 1j8i s VAL 89 Cb 0.00 -1.62 -0.04 0.00 -1.53 0.00 0.00 36.38 33.19 1j8i s VAL 89 CO 0.00 0.30 -0.06 -0.89 -3.33 0.00 0.00 175.10 171.12 1j8i s THR 90 N 1.43 3.64 -0.24 5.04 2.01 -1.26 -5.11 115.64 121.15 1j8i s THR 90 Ca 0.02 -1.07 -0.08 0.00 0.31 0.00 0.00 61.69 60.87 1j8i s THR 90 Cb -0.15 -2.69 -0.03 0.00 0.01 0.00 0.00 72.50 69.64 1j8i s THR 90 CO -0.09 0.17 0.09 -0.22 -0.69 0.00 0.00 174.62 173.88 1j8i s LEU 91 N -2.07 3.59 0.58 4.42 2.96 -1.26 -5.06 118.68 121.84 1j8i s LEU 91 Ca 0.22 -0.12 -0.17 0.00 -0.22 0.00 0.00 54.13 53.83 1j8i s LEU 91 Cb -0.11 -1.96 -0.15 0.00 0.50 0.00 0.00 46.19 44.47 1j8i s LEU 91 CO 0.14 0.00 -0.25 1.07 -1.32 0.00 0.00 176.35 175.99 1j8i n THR 92 N 4.69 0.00 -1.13 3.68 5.66 -1.26 -5.37 114.28 120.54 1j8i n THR 92 Ca -0.16 -0.49 0.00 0.00 -3.05 0.00 0.00 64.05 60.36 1j8i n THR 92 Cb 0.52 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.30 1j8i n THR 92 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63