#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j8k s ILE 2 N 0.00 2.93 -0.68 -1.44 -1.09 -1.26 -4.68 121.20 114.97 1j8k s ILE 2 Ca 0.00 -1.07 0.15 0.00 -2.23 0.00 0.00 60.65 57.50 1j8k s ILE 2 Cb 0.00 -2.52 0.15 0.00 -1.58 0.00 0.00 42.46 38.51 1j8k s ILE 2 CO 0.00 0.15 1.46 -0.67 -1.23 0.00 0.00 174.94 174.65 1j8k n ASP 3 N 4.67 0.31 -1.39 3.58 2.03 -1.26 -4.94 116.55 119.54 1j8k n ASP 3 Ca -0.16 0.60 0.00 0.00 0.52 0.00 0.00 54.79 55.75 1j8k n ASP 3 Cb 0.46 -0.66 0.00 0.00 -0.72 0.00 0.00 41.12 40.21 1j8k n ASP 3 CO 0.00 0.00 0.00 -2.11 -1.92 0.00 0.00 177.20 173.17 1j8k n ARG 4 N -1.87 -0.47 -1.02 -0.67 1.85 -1.26 -4.91 116.66 108.32 1j8k n ARG 4 Ca 0.01 0.45 -0.30 0.00 -1.00 0.00 0.00 57.85 57.01 1j8k n ARG 4 Cb 0.12 -0.37 0.25 0.00 -1.05 0.00 0.00 32.46 31.41 1j8k n ARG 4 CO 0.00 0.00 0.00 -1.25 -0.01 0.00 0.00 177.63 176.37 1j8k s PRO 5 N 0.00 -1.48 -0.16 2.89 0.04 -1.26 -5.06 135.00 129.96 1j8k s PRO 5 Ca 0.00 -0.10 -0.33 0.00 0.04 0.00 0.00 61.00 60.61 1j8k s PRO 5 Cb 0.00 -1.57 0.14 0.00 0.04 0.00 0.00 34.50 33.11 1j8k s PRO 5 CO 0.00 -3.87 1.14 0.15 0.04 0.00 0.00 177.00 174.46 1j8k s LYS 6 N -5.42 0.40 -0.48 4.56 1.02 -1.26 -4.91 119.74 113.66 1j8k s LYS 6 Ca 0.71 -0.10 -0.01 0.00 0.02 0.00 0.00 55.97 56.59 1j8k s LYS 6 Cb -0.09 0.19 0.00 0.00 -0.52 0.00 0.00 37.83 37.41 1j8k s LYS 6 CO 0.56 -0.17 0.19 0.41 -0.92 0.00 0.00 175.35 175.43 1j8k n GLY 7 N 0.05 0.32 3.22 -3.33 0.00 -1.26 -4.35 105.19 99.84 1j8k n GLY 7 Ca -0.02 -0.50 -0.37 0.00 0.00 0.00 0.00 46.02 45.13 1j8k n GLY 7 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 173.32 174.79 1j8k n LEU 8 N -1.43 -3.20 -4.67 0.99 -0.00 -1.26 -4.78 117.00 102.65 1j8k n LEU 8 Ca -0.03 0.43 -0.29 0.00 -0.00 0.00 0.00 56.01 56.11 1j8k n LEU 8 Cb 0.54 -0.94 -0.10 0.00 -0.00 0.00 0.00 43.42 42.92 1j8k n LEU 8 CO 0.15 -4.77 -0.26 0.00 -0.00 0.00 0.00 177.39 172.50 1j8k s ALA 9 N -2.02 3.46 0.04 1.47 0.00 0.60 -4.95 121.76 120.37 1j8k s ALA 9 Ca 0.52 -1.81 0.04 0.00 0.00 0.00 0.00 51.96 50.72 1j8k s ALA 9 Cb -0.31 0.06 -0.02 0.00 0.00 0.00 0.00 23.12 22.84 1j8k s ALA 9 CO 0.71 -0.11 -0.13 -0.06 0.00 0.00 0.00 175.76 176.17 1j8k s PHE 10 N -2.74 1.13 -0.02 0.00 0.08 -1.26 -1.27 117.98 113.90 1j8k s PHE 10 Ca 0.29 -0.35 -0.04 0.00 0.12 0.00 0.00 56.93 56.94 1j8k s PHE 10 Cb 0.07 -0.67 -0.02 0.00 -0.57 0.00 0.00 43.02 41.83 1j8k s PHE 10 CO 0.15 0.02 -0.09 2.41 -0.10 0.00 0.00 175.22 177.61 1j8k n THR 11 N 1.90 0.92 -3.70 0.64 -1.04 -0.20 -4.95 114.28 107.85 1j8k n THR 11 Ca -0.18 0.15 -0.11 0.00 -2.04 0.00 0.00 64.05 61.87 1j8k n THR 11 Cb 0.55 -1.71 -0.11 0.00 -1.82 0.00 0.00 70.33 67.24 1j8k n THR 11 CO 0.00 0.00 0.00 -1.81 -0.64 0.00 0.00 175.07 172.62 1j8k s ASP 12 N -5.84 -0.47 -0.24 8.00 1.01 -1.23 -4.98 116.67 112.92 1j8k s ASP 12 Ca -0.09 0.82 -0.00 0.00 0.71 0.00 0.00 52.55 53.99 1j8k s ASP 12 Cb 0.02 0.71 0.03 0.00 1.01 0.00 0.00 42.92 44.69 1j8k s ASP 12 CO 0.12 -0.18 -0.09 0.54 0.21 0.00 0.00 175.17 175.76 1j8k s VAL 13 N 1.28 2.62 0.21 -1.27 0.11 -1.26 -0.61 120.40 121.48 1j8k s VAL 13 Ca -0.09 -1.10 0.10 0.00 -2.93 0.00 0.00 61.98 57.96 1j8k s VAL 13 Cb -0.08 -2.32 -0.04 0.00 -1.53 0.00 0.00 36.38 32.40 1j8k s VAL 13 CO -0.11 0.23 -0.13 -1.81 -3.33 0.00 0.00 175.10 169.94 1j8k s ASP 14 N 1.29 3.99 0.56 3.54 1.11 0.66 -4.52 116.67 123.29 1j8k s ASP 14 Ca -0.00 -0.73 0.36 0.00 0.18 0.00 0.00 52.55 52.36 1j8k s ASP 14 Cb -0.16 -0.56 1.51 0.00 1.07 0.00 0.00 42.92 44.78 1j8k s ASP 14 CO -0.06 0.08 1.75 1.62 1.18 0.00 0.00 175.17 179.74 1j8k h VAL 15 N 2.66 0.32 -0.65 -1.27 3.04 -1.86 -1.72 116.25 116.76 1j8k h VAL 15 Ca -0.45 0.00 -0.30 0.00 -1.01 0.00 0.00 66.70 64.93 1j8k h VAL 15 Cb 1.22 0.35 -0.40 0.00 -2.01 0.00 0.00 31.29 30.45 1j8k h VAL 15 CO 0.54 0.00 -1.12 0.47 -1.01 0.00 0.00 177.57 176.46 1j8k n ASP 16 N -4.01 1.81 0.00 3.17 8.00 -1.26 -3.95 116.55 120.31 1j8k n ASP 16 Ca 0.25 -2.38 0.00 0.00 0.71 0.00 0.00 54.79 53.37 1j8k n ASP 16 Cb 1.29 -0.49 0.00 0.00 -0.02 0.00 0.00 41.12 41.90 1j8k n ASP 16 CO 0.00 0.00 0.00 -1.54 -0.39 0.00 0.00 177.20 175.27 1j8k n SER 17 N -0.44 0.00 -3.94 -2.24 3.41 -0.65 -0.91 113.62 108.85 1j8k n SER 17 Ca 0.11 0.00 -0.21 0.00 -0.26 0.00 0.00 58.87 58.50 1j8k n SER 17 Cb 0.81 0.00 -0.16 0.00 -0.26 0.00 0.00 64.21 64.60 1j8k n SER 17 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 1j8k s ILE 18 N 0.00 0.73 -0.31 -1.33 1.01 0.78 0.24 121.20 122.33 1j8k s ILE 18 Ca 0.00 -0.25 -0.06 0.00 0.00 0.00 0.00 60.65 60.34 1j8k s ILE 18 Cb 0.00 -0.71 0.03 0.00 0.01 0.00 0.00 42.46 41.78 1j8k s ILE 18 CO 0.00 0.26 0.08 -0.75 0.00 0.00 0.00 174.94 174.53 1j8k s LYS 19 N 0.75 2.82 0.21 2.79 2.20 0.21 -1.91 119.74 126.82 1j8k s LYS 19 Ca -0.12 -1.03 0.11 0.00 -0.36 0.00 0.00 55.97 54.57 1j8k s LYS 19 Cb -0.14 -3.37 -0.05 0.00 -1.51 0.00 0.00 37.83 32.76 1j8k s LYS 19 CO 0.01 -0.55 -0.22 0.96 -0.36 0.00 0.00 175.35 175.19 1j8k s ILE 20 N 1.43 2.29 -0.02 5.43 -4.36 -1.08 -1.03 121.20 123.86 1j8k s ILE 20 Ca 0.00 -2.10 0.01 0.00 -0.26 0.00 0.00 60.65 58.30 1j8k s ILE 20 Cb -0.18 -2.12 0.01 0.00 1.25 0.00 0.00 42.46 41.41 1j8k s ILE 20 CO 0.02 -0.21 -0.05 0.00 0.24 0.00 0.00 174.94 174.94 1j8k s ALA 21 N -1.93 0.51 0.21 2.27 0.00 -0.40 0.23 121.76 122.65 1j8k s ALA 21 Ca 0.22 -0.14 0.10 0.00 0.00 0.00 0.00 51.96 52.14 1j8k s ALA 21 Cb -0.07 -0.23 -0.04 0.00 0.00 0.00 0.00 23.12 22.78 1j8k s ALA 21 CO 0.10 0.06 -0.20 1.67 0.00 0.00 0.00 175.76 177.39 1j8k s TRP 22 N 0.29 2.08 -0.38 0.00 -2.14 -0.85 0.22 118.94 118.17 1j8k s TRP 22 Ca -0.03 -0.41 -0.44 0.00 2.66 0.00 0.00 56.10 57.88 1j8k s TRP 22 Cb -0.07 -0.99 -0.18 0.00 -3.10 0.00 0.00 33.47 29.12 1j8k s TRP 22 CO -0.00 0.48 1.61 -1.91 -2.66 0.00 0.00 176.95 174.47 1j8k n GLU 23 N -0.00 0.43 -0.68 3.25 0.00 -1.26 -4.78 120.64 117.59 1j8k n GLU 23 Ca -0.10 0.16 -0.32 0.00 0.00 0.00 0.00 57.16 56.89 1j8k n GLU 23 Cb 0.58 -1.72 0.17 0.00 0.00 0.00 0.00 31.44 30.46 1j8k n GLU 23 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.13 176.00 1j8k n SER 24 N 4.28 -1.93 -4.75 4.31 3.41 -1.26 -4.61 113.62 113.06 1j8k n SER 24 Ca 0.28 0.08 -0.41 0.00 -0.26 0.00 0.00 58.87 58.57 1j8k n SER 24 Cb 0.02 -1.14 -0.04 0.00 -0.26 0.00 0.00 64.21 62.79 1j8k n SER 24 CO 0.00 0.00 0.00 -2.16 -0.16 0.00 0.00 175.04 172.72 1j8k s PRO 25 N -3.76 4.62 0.00 4.33 0.04 -1.26 -4.84 135.00 134.13 1j8k s PRO 25 Ca 0.59 1.77 0.00 0.00 0.04 0.00 0.00 61.00 63.40 1j8k s PRO 25 Cb -0.18 -3.23 0.00 0.00 0.04 0.00 0.00 34.50 31.13 1j8k s PRO 25 CO 0.66 0.15 0.01 1.04 0.04 0.00 0.00 177.00 178.90 1j8k n GLN 26 N 1.71 0.51 -3.17 4.56 6.02 -1.26 -4.91 117.38 120.84 1j8k n GLN 26 Ca 0.01 -0.01 -0.31 0.00 -0.01 0.00 0.00 57.00 56.68 1j8k n GLN 26 Cb 0.45 -0.18 -0.05 0.00 1.02 0.00 0.00 30.24 31.48 1j8k n GLN 26 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1j8k n GLY 27 N 0.08 5.19 3.02 1.08 0.00 -1.26 -4.94 105.19 108.35 1j8k n GLY 27 Ca 0.00 -2.75 -0.01 0.00 0.00 0.00 0.00 46.02 43.26 1j8k n GLY 27 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1j8k n GLN 28 N 0.57 -1.64 -5.06 1.61 6.02 -1.26 -4.31 117.38 113.30 1j8k n GLN 28 Ca 0.31 1.53 -0.30 0.00 -0.01 0.00 0.00 57.00 58.54 1j8k n GLN 28 Cb 0.38 -1.76 -0.17 0.00 1.02 0.00 0.00 30.24 29.72 1j8k n GLN 28 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 1j8k s VAL 29 N -0.46 1.81 -0.13 5.09 1.01 -1.26 -4.88 120.40 121.59 1j8k s VAL 29 Ca -0.04 -0.89 0.18 0.00 0.00 0.00 0.00 61.98 61.23 1j8k s VAL 29 Cb 0.00 -1.56 -0.22 0.00 0.00 0.00 0.00 36.38 34.60 1j8k s VAL 29 CO 0.16 0.51 0.51 -0.24 0.00 0.00 0.00 175.10 176.04 1j8k n SER 30 N 3.42 0.41 -3.61 3.32 2.88 -1.26 -5.03 113.62 113.75 1j8k n SER 30 Ca -0.19 0.18 -0.01 0.00 -1.33 0.00 0.00 58.87 57.52 1j8k n SER 30 Cb 0.53 0.81 -0.01 0.00 -0.75 0.00 0.00 64.21 64.78 1j8k n SER 30 CO 0.00 0.00 0.00 -0.60 -1.23 0.00 0.00 175.04 173.21 1j8k s ARG 31 N -2.91 0.22 -0.03 -1.46 3.52 -1.26 -4.75 118.95 112.29 1j8k s ARG 31 Ca -0.06 -0.10 0.01 0.00 -0.13 0.00 0.00 55.73 55.44 1j8k s ARG 31 Cb 0.09 0.09 0.02 0.00 -1.56 0.00 0.00 34.95 33.59 1j8k s ARG 31 CO 0.84 -0.10 -0.01 1.52 -0.81 0.00 0.00 175.30 176.74 1j8k s TYR 32 N -2.27 0.36 -0.31 5.12 1.13 -1.26 -0.73 117.35 119.38 1j8k s TYR 32 Ca 0.12 -0.03 -0.21 0.00 -1.41 0.00 0.00 57.07 55.54 1j8k s TYR 32 Cb 0.02 -0.42 -0.00 0.00 -1.10 0.00 0.00 41.96 40.45 1j8k s TYR 32 CO -0.04 -0.13 0.68 1.03 -2.51 0.00 0.00 175.55 174.58 1j8k s ARG 33 N 0.93 3.89 -0.77 -3.49 0.52 0.58 -4.53 118.95 116.07 1j8k s ARG 33 Ca -0.10 0.35 -0.17 0.00 -0.52 0.00 0.00 55.73 55.30 1j8k s ARG 33 Cb -0.13 -3.74 0.16 0.00 0.52 0.00 0.00 34.95 31.76 1j8k s ARG 33 CO -0.01 -0.63 0.83 0.08 0.02 0.00 0.00 175.30 175.59 1j8k s VAL 34 N 2.73 5.13 0.21 3.52 1.01 0.48 -2.22 120.40 131.26 1j8k s VAL 34 Ca 0.27 -1.77 -0.11 0.00 0.00 0.00 0.00 61.98 60.38 1j8k s VAL 34 Cb -0.15 -4.55 -0.07 0.00 0.00 0.00 0.00 36.38 31.61 1j8k s VAL 34 CO 0.12 -1.18 0.56 0.42 0.00 0.00 0.00 175.10 175.02 1j8k s THR 35 N 1.63 4.90 0.06 3.92 -4.23 -0.61 -1.84 115.64 119.48 1j8k s THR 35 Ca 0.19 0.58 -0.17 0.00 -1.18 0.00 0.00 61.69 61.11 1j8k s THR 35 Cb -0.14 -3.64 0.03 0.00 1.34 0.00 0.00 72.50 70.09 1j8k s THR 35 CO -0.04 -0.00 0.40 -0.72 -0.54 0.00 0.00 174.62 173.72 1j8k s TYR 36 N -1.74 -0.24 0.16 3.99 -0.85 -1.00 0.18 117.35 117.85 1j8k s TYR 36 Ca 0.45 0.13 0.01 0.00 -0.52 0.00 0.00 57.07 57.14 1j8k s TYR 36 Cb -0.12 0.22 -0.04 0.00 0.38 0.00 0.00 41.96 42.39 1j8k s TYR 36 CO 0.20 -0.60 0.01 -1.12 -1.52 0.00 0.00 175.55 172.52 1j8k s SER 37 N -2.19 1.01 0.26 -0.18 0.01 0.65 -0.16 113.70 113.09 1j8k s SER 37 Ca -0.03 -1.16 0.06 0.00 1.31 0.00 0.00 55.95 56.12 1j8k s SER 37 Cb -0.00 0.15 -0.02 0.00 0.21 0.00 0.00 66.02 66.36 1j8k s SER 37 CO -0.05 -0.59 0.21 -0.24 0.41 0.00 0.00 173.24 172.98 1j8k n SER 38 N -0.19 -0.41 -1.00 2.44 2.88 -0.44 -2.44 113.62 114.47 1j8k n SER 38 Ca -0.07 -2.66 -0.01 0.00 -1.33 0.00 0.00 58.87 54.80 1j8k n SER 38 Cb 0.63 1.23 0.06 0.00 -0.75 0.00 0.00 64.21 65.39 1j8k n SER 38 CO 0.00 0.00 0.00 -0.81 -1.23 0.00 0.00 175.04 173.00 1j8k n PRO 39 N -0.50 1.56 0.00 -1.46 -0.04 -1.26 -3.72 135.00 129.58 1j8k n PRO 39 Ca 0.05 -0.63 0.00 0.00 -0.04 0.00 0.00 63.50 62.88 1j8k n PRO 39 Cb 0.46 -1.47 0.00 0.00 -0.04 0.00 0.00 33.50 32.45 1j8k n PRO 39 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 1j8k n GLU 40 N 0.14 0.00 0.16 0.54 -0.58 -1.26 -4.89 120.64 114.76 1j8k n GLU 40 Ca 0.09 0.00 0.11 0.00 -0.42 0.00 0.00 57.16 56.93 1j8k n GLU 40 Cb 0.58 0.00 0.57 0.00 -0.57 0.00 0.00 31.44 32.02 1j8k n GLU 40 CO 0.00 0.00 0.00 -3.47 -0.48 0.00 0.00 177.13 173.18 1j8k n ASP 41 N -0.66 0.54 0.00 1.62 -0.08 -1.26 -4.93 116.55 111.78 1j8k n ASP 41 Ca 0.00 0.74 0.00 0.00 -1.51 0.00 0.00 54.79 54.02 1j8k n ASP 41 Cb 0.00 -0.80 0.00 0.00 2.34 0.00 0.00 41.12 42.66 1j8k n ASP 41 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1j8k n GLY 42 N -1.29 -0.33 3.91 0.27 0.00 -1.24 -4.86 105.19 101.64 1j8k n GLY 42 Ca -0.01 -1.17 -0.29 0.00 0.00 0.00 0.00 46.02 44.55 1j8k n GLY 42 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 1j8k s ILE 43 N 0.00 5.09 0.22 -0.61 2.07 -1.26 -1.33 121.20 125.38 1j8k s ILE 43 Ca 0.00 -0.05 -0.00 0.00 -1.41 0.00 0.00 60.65 59.19 1j8k s ILE 43 Cb 0.00 -3.71 -0.04 0.00 0.13 0.00 0.00 42.46 38.84 1j8k s ILE 43 CO 0.00 -0.22 0.16 -1.00 -1.91 0.00 0.00 174.94 171.98 1j8k s HIS 44 N -1.95 1.22 -0.24 3.50 3.76 0.78 -4.93 115.29 117.43 1j8k s HIS 44 Ca 0.42 -1.40 0.02 0.00 -0.15 0.00 0.00 55.06 53.96 1j8k s HIS 44 Cb -0.11 -0.55 0.05 0.00 1.11 0.00 0.00 32.58 33.07 1j8k s HIS 44 CO 0.28 -0.69 -0.13 -1.21 -0.85 0.00 0.00 174.74 172.15 1j8k s GLU 45 N -4.05 2.41 0.06 1.40 2.02 -1.26 -2.36 118.70 116.93 1j8k s GLU 45 Ca 0.39 -1.18 0.00 0.00 0.02 0.00 0.00 54.97 54.19 1j8k s GLU 45 Cb 0.06 -2.78 -0.04 0.00 0.10 0.00 0.00 34.13 31.47 1j8k s GLU 45 CO 0.14 -0.47 0.21 -1.17 0.02 0.00 0.00 175.26 173.99 1j8k s LEU 46 N 1.17 4.35 -0.42 1.80 2.96 -0.76 -4.94 118.68 122.84 1j8k s LEU 46 Ca -0.05 0.26 0.08 0.00 -0.22 0.00 0.00 54.13 54.20 1j8k s LEU 46 Cb -0.18 -2.95 0.26 0.00 0.50 0.00 0.00 46.19 43.82 1j8k s LEU 46 CO -0.07 0.17 0.66 2.22 -1.32 0.00 0.00 176.35 178.00 1j8k n PHE 47 N 0.26 -1.23 -2.56 5.38 -1.74 -1.26 -0.39 117.46 115.92 1j8k n PHE 47 Ca -0.05 -3.04 -0.42 0.00 -0.56 0.00 0.00 57.45 53.38 1j8k n PHE 47 Cb 0.51 0.24 -0.00 0.00 1.52 0.00 0.00 39.48 41.75 1j8k n PHE 47 CO 0.00 0.00 0.00 -1.25 -0.56 0.00 0.00 176.76 174.95 1j8k s PRO 48 N -0.72 3.93 0.07 3.97 0.04 -1.26 -4.95 135.00 136.07 1j8k s PRO 48 Ca 0.34 -1.96 -0.12 0.00 0.04 0.00 0.00 61.00 59.30 1j8k s PRO 48 Cb 0.21 -5.53 -0.07 0.00 0.04 0.00 0.00 34.50 29.15 1j8k s PRO 48 CO -0.14 -2.33 0.24 0.00 0.04 0.00 0.00 177.00 174.81 1j8k n ALA 49 N 8.64 -1.74 -1.00 8.56 0.00 -1.26 -4.92 120.51 128.79 1j8k n ALA 49 Ca 0.49 0.18 0.00 0.00 0.00 0.00 0.00 53.44 54.11 1j8k n ALA 49 Cb 0.46 -0.64 0.00 0.00 0.00 0.00 0.00 19.45 19.27 1j8k n ALA 49 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1j8k n PRO 50 N 0.42 0.61 0.00 0.00 -0.04 -1.26 -5.04 135.00 129.69 1j8k n PRO 50 Ca 0.07 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.53 1j8k n PRO 50 Cb 0.09 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.55 1j8k n PRO 50 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1j8k n ASP 51 N -0.86 0.00 0.00 3.54 -0.08 -1.26 -5.02 116.55 112.87 1j8k n ASP 51 Ca 0.00 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.28 1j8k n ASP 51 Cb 0.00 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.46 1j8k n ASP 51 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1j8k n GLY 52 N -1.07 1.59 0.58 0.27 0.00 -1.26 -4.92 105.19 100.38 1j8k n GLY 52 Ca 0.00 -0.09 0.07 0.00 0.00 0.00 0.00 46.02 46.00 1j8k n GLY 52 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1j8k n GLU 53 N 0.00 1.22 -2.25 1.61 1.02 -1.26 -4.73 120.64 116.26 1j8k n GLU 53 Ca 0.00 -1.46 -0.42 0.00 -0.02 0.00 0.00 57.16 55.26 1j8k n GLU 53 Cb 0.00 -1.27 0.00 0.00 -0.02 0.00 0.00 31.44 30.15 1j8k n GLU 53 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 1j8k n GLU 54 N 0.76 3.90 -0.72 3.49 1.02 -1.26 -4.68 120.64 123.16 1j8k n GLU 54 Ca 0.09 -3.52 -0.01 0.00 -0.02 0.00 0.00 57.16 53.70 1j8k n GLU 54 Cb 0.36 -2.84 0.25 0.00 -0.02 0.00 0.00 31.44 29.20 1j8k n GLU 54 CO 0.00 0.00 0.00 -0.40 1.18 0.00 0.00 177.13 177.91 1j8k n ASP 55 N 3.23 4.21 -4.15 1.62 5.75 -1.26 -4.75 116.55 121.19 1j8k n ASP 55 Ca 0.46 -2.81 -0.22 0.00 -0.01 0.00 0.00 54.79 52.21 1j8k n ASP 55 Cb 0.33 -0.67 -0.09 0.00 -1.03 0.00 0.00 41.12 39.66 1j8k n ASP 55 CO 0.00 0.00 0.00 0.42 -0.11 0.00 0.00 177.20 177.51 1j8k s THR 56 N -2.31 0.62 -0.07 2.12 -4.23 -1.26 -2.00 115.64 108.52 1j8k s THR 56 Ca 0.40 -2.00 0.03 0.00 -1.18 0.00 0.00 61.69 58.94 1j8k s THR 56 Cb 0.31 -2.51 0.01 0.00 1.34 0.00 0.00 72.50 71.65 1j8k s THR 56 CO 0.11 0.00 -0.16 0.00 -0.54 0.00 0.00 174.62 174.02 1j8k s ALA 57 N -3.39 1.56 -1.11 3.99 0.00 0.14 -4.96 121.76 117.98 1j8k s ALA 57 Ca 0.31 -0.63 -0.08 0.00 0.00 0.00 0.00 51.96 51.57 1j8k s ALA 57 Cb 0.05 -0.61 0.29 0.00 0.00 0.00 0.00 23.12 22.84 1j8k s ALA 57 CO 0.16 0.20 1.20 0.39 0.00 0.00 0.00 175.76 177.71 1j8k n GLU 58 N 3.56 3.75 -2.61 0.00 4.71 -1.26 -2.64 120.64 126.15 1j8k n GLU 58 Ca -0.21 -4.48 -0.42 0.00 -0.01 0.00 0.00 57.16 52.04 1j8k n GLU 58 Cb 0.52 -2.54 -0.02 0.00 -1.01 0.00 0.00 31.44 28.39 1j8k n GLU 58 CO 0.00 0.00 0.00 -0.51 0.09 0.00 0.00 177.13 176.71 1j8k s LEU 59 N -1.64 3.76 -0.28 -4.62 1.43 -0.80 -4.94 118.68 111.59 1j8k s LEU 59 Ca 0.31 -1.76 -0.08 0.00 -1.03 0.00 0.00 54.13 51.57 1j8k s LEU 59 Cb -0.07 -2.55 -0.01 0.00 0.03 0.00 0.00 46.19 43.59 1j8k s LEU 59 CO -0.04 -1.37 0.11 -1.10 0.23 0.00 0.00 176.35 174.18 1j8k s GLN 60 N 4.50 3.43 0.00 1.70 -0.21 -1.26 -0.15 119.66 127.67 1j8k s GLN 60 Ca 0.46 -0.64 0.00 0.00 0.02 0.00 0.00 55.36 55.20 1j8k s GLN 60 Cb 0.00 -3.44 0.00 0.00 1.00 0.00 0.00 33.01 30.57 1j8k s GLN 60 CO -0.06 -0.33 0.00 0.41 -2.12 0.00 0.00 175.29 173.19 1j8k n GLY 61 N 4.94 0.74 0.00 3.09 0.00 -0.08 -4.91 105.19 108.97 1j8k n GLY 61 Ca -0.15 -0.65 0.00 0.00 0.00 0.00 0.00 46.02 45.23 1j8k n GLY 61 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1j8k n LEU 62 N 0.00 0.00 -4.77 0.99 4.77 -1.26 -4.96 117.00 111.77 1j8k n LEU 62 Ca 0.00 0.00 -0.39 0.00 -0.03 0.00 0.00 56.01 55.59 1j8k n LEU 62 Cb 0.00 0.00 -0.06 0.00 -2.33 0.00 0.00 43.42 41.03 1j8k n LEU 62 CO 0.00 0.00 0.35 -0.13 -1.33 0.00 0.00 177.39 176.28 1j8k s ARG 63 N 1.54 4.36 -0.41 3.23 3.00 -1.26 -4.81 118.95 124.60 1j8k s ARG 63 Ca 0.00 0.85 -0.29 0.00 0.00 0.00 0.00 55.73 56.29 1j8k s ARG 63 Cb 0.00 -3.32 0.02 0.00 0.00 0.00 0.00 34.95 31.65 1j8k s ARG 63 CO 0.00 0.41 1.14 -1.25 0.00 0.00 0.00 175.30 175.61 1j8k s PRO 64 N -0.41 3.85 -0.23 3.54 0.04 -1.25 -4.18 135.00 136.35 1j8k s PRO 64 Ca 0.33 0.80 -0.00 0.00 0.04 0.00 0.00 61.00 62.17 1j8k s PRO 64 Cb -0.19 -3.85 -0.00 0.00 0.04 0.00 0.00 34.50 30.49 1j8k s PRO 64 CO 0.20 -1.21 0.21 0.41 0.04 0.00 0.00 177.00 176.65 1j8k n GLY 65 N 4.49 -0.51 3.61 0.56 0.00 -1.09 -4.97 105.19 107.28 1j8k n GLY 65 Ca 0.12 -0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.04 1j8k n GLY 65 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1j8k s SER 66 N -2.37 -0.83 -0.77 1.61 0.01 -1.25 -4.92 113.70 105.18 1j8k s SER 66 Ca 0.01 1.44 -0.26 0.00 1.31 0.00 0.00 55.95 58.45 1j8k s SER 66 Cb -0.00 1.38 -0.12 0.00 0.21 0.00 0.00 66.02 67.49 1j8k s SER 66 CO 0.22 -0.24 2.37 -0.70 0.41 0.00 0.00 173.24 175.30 1j8k s GLU 67 N 1.03 1.72 -0.31 12.44 2.12 -1.26 -2.66 118.70 131.78 1j8k s GLU 67 Ca -0.05 0.51 -0.29 0.00 0.36 0.00 0.00 54.97 55.50 1j8k s GLU 67 Cb -0.05 -4.79 -0.02 0.00 0.26 0.00 0.00 34.13 29.54 1j8k s GLU 67 CO -0.10 -4.26 1.71 -0.47 -0.54 0.00 0.00 175.26 171.60 1j8k s TYR 68 N 14.17 1.95 -0.64 5.30 5.04 -0.63 -4.79 117.35 137.75 1j8k s TYR 68 Ca 0.91 0.60 -0.18 0.00 -2.44 0.00 0.00 57.07 55.95 1j8k s TYR 68 Cb -0.13 -4.12 0.12 0.00 0.35 0.00 0.00 41.96 38.18 1j8k s TYR 68 CO 0.09 -2.86 0.74 0.99 -1.34 0.00 0.00 175.55 173.18 1j8k s THR 69 N 6.27 4.88 0.06 4.34 2.01 -1.02 -2.19 115.64 129.98 1j8k s THR 69 Ca 0.76 -1.17 0.01 0.00 0.31 0.00 0.00 61.69 61.60 1j8k s THR 69 Cb -0.22 -4.51 -0.04 0.00 0.01 0.00 0.00 72.50 67.74 1j8k s THR 69 CO 0.33 -1.15 0.13 -0.69 -0.69 0.00 0.00 174.62 172.54 1j8k s VAL 70 N 2.46 4.88 -0.07 3.82 1.01 -0.98 -0.26 120.40 131.28 1j8k s VAL 70 Ca 0.14 -0.56 0.01 0.00 0.00 0.00 0.00 61.98 61.56 1j8k s VAL 70 Cb -0.22 -3.34 0.02 0.00 0.00 0.00 0.00 36.38 32.84 1j8k s VAL 70 CO 0.04 0.17 -0.06 -0.44 0.00 0.00 0.00 175.10 174.81 1j8k s SER 71 N -2.31 1.52 -0.24 3.32 0.01 0.48 0.27 113.70 116.74 1j8k s SER 71 Ca 0.30 -0.20 -0.15 0.00 1.31 0.00 0.00 55.95 57.21 1j8k s SER 71 Cb -0.12 -0.63 -0.04 0.00 0.21 0.00 0.00 66.02 65.44 1j8k s SER 71 CO 0.23 -0.07 0.37 -0.69 0.41 0.00 0.00 173.24 173.49 1j8k s VAL 72 N 1.18 5.20 -0.05 3.43 1.01 0.56 -1.57 120.40 130.15 1j8k s VAL 72 Ca -0.06 0.60 0.03 0.00 0.00 0.00 0.00 61.98 62.55 1j8k s VAL 72 Cb -0.14 -3.70 0.01 0.00 0.00 0.00 0.00 36.38 32.55 1j8k s VAL 72 CO -0.02 0.21 -0.12 -0.69 0.00 0.00 0.00 175.10 174.49 1j8k s VAL 73 N 1.69 1.05 0.63 2.92 1.01 -0.94 0.12 120.40 126.87 1j8k s VAL 73 Ca 0.16 -0.46 -0.01 0.00 0.00 0.00 0.00 61.98 61.67 1j8k s VAL 73 Cb -0.15 -0.94 0.07 0.00 0.00 0.00 0.00 36.38 35.35 1j8k s VAL 73 CO 0.09 0.33 0.89 0.00 0.00 0.00 0.00 175.10 176.40 1j8k s ALA 74 N 0.46 3.68 0.19 5.51 0.00 -1.26 -0.31 121.76 130.02 1j8k s ALA 74 Ca -0.10 -1.35 0.03 0.00 0.00 0.00 0.00 51.96 50.54 1j8k s ALA 74 Cb -0.13 -2.17 -0.01 0.00 0.00 0.00 0.00 23.12 20.81 1j8k s ALA 74 CO 0.02 -1.07 0.10 1.28 0.00 0.00 0.00 175.76 176.09 1j8k n LEU 75 N -2.61 0.00 0.00 0.00 4.77 0.09 -3.69 117.00 115.55 1j8k n LEU 75 Ca 0.10 -1.55 0.00 0.00 -0.03 0.00 0.00 56.01 54.53 1j8k n LEU 75 Cb 0.60 0.64 0.00 0.00 -2.33 0.00 0.00 43.42 42.33 1j8k n LEU 75 CO 0.46 -0.25 0.00 1.57 -1.33 0.00 0.00 177.39 177.84 1j8k n HIS 76 N -0.39 0.00 0.00 -1.77 -0.00 -1.26 -4.32 115.22 107.47 1j8k n HIS 76 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.72 1j8k n HIS 76 Cb 0.30 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.29 1j8k n HIS 76 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 176.34 172.87 1j8k n ASP 77 N 0.00 0.00 -2.48 0.26 -0.08 -1.26 -3.08 116.55 109.91 1j8k n ASP 77 Ca 0.00 0.00 -0.03 0.00 -1.51 0.00 0.00 54.79 53.25 1j8k n ASP 77 Cb 0.00 0.00 0.02 0.00 2.34 0.00 0.00 41.12 43.48 1j8k n ASP 77 CO 0.00 0.00 0.00 -0.67 0.12 0.00 0.00 177.20 176.65 1j8k n ASP 78 N 1.77 -1.10 -4.68 1.67 -0.08 -1.26 -5.15 116.55 107.72 1j8k n ASP 78 Ca 0.00 -1.72 -0.32 0.00 -1.51 0.00 0.00 54.79 51.25 1j8k n ASP 78 Cb 0.00 0.82 -0.09 0.00 2.34 0.00 0.00 41.12 44.19 1j8k n ASP 78 CO 0.00 0.00 0.00 -0.04 0.12 0.00 0.00 177.20 177.28 1j8k s MET 79 N 0.06 2.68 -0.75 -0.67 -1.94 -1.18 -5.03 119.30 112.47 1j8k s MET 79 Ca 0.06 -0.71 0.02 0.00 -1.71 0.00 0.00 55.69 53.35 1j8k s MET 79 Cb 0.14 -2.61 0.35 0.00 2.01 0.00 0.00 34.83 34.72 1j8k s MET 79 CO -0.03 0.59 1.44 0.39 -0.01 0.00 0.00 175.02 177.40 1j8k n GLU 80 N 1.07 3.91 -0.88 2.03 1.02 -1.26 -4.39 120.64 122.14 1j8k n GLU 80 Ca -0.13 -4.52 -0.30 0.00 -0.02 0.00 0.00 57.16 52.20 1j8k n GLU 80 Cb 0.52 -2.32 -0.01 0.00 -0.02 0.00 0.00 31.44 29.61 1j8k n GLU 80 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 1j8k n SER 81 N -0.28 -1.14 -4.72 1.62 2.88 -1.24 -4.52 113.62 106.22 1j8k n SER 81 Ca 0.41 0.66 -0.64 0.00 -1.33 0.00 0.00 58.87 57.98 1j8k n SER 81 Cb 0.37 -0.60 -0.09 0.00 -0.75 0.00 0.00 64.21 63.14 1j8k n SER 81 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1j8k n GLN 82 N 0.71 0.40 -2.07 -1.46 3.00 -1.26 -4.55 117.38 112.15 1j8k n GLN 82 Ca 0.10 0.15 -0.43 0.00 -0.01 0.00 0.00 57.00 56.81 1j8k n GLN 82 Cb 0.19 -1.71 -0.03 0.00 0.00 0.00 0.00 30.24 28.70 1j8k n GLN 82 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.06 175.81 1j8k s PRO 83 N 2.96 3.68 -0.19 -1.09 0.04 -1.26 -4.75 135.00 134.38 1j8k s PRO 83 Ca 1.02 1.62 -0.29 0.00 0.04 0.00 0.00 61.00 63.39 1j8k s PRO 83 Cb -1.34 -4.08 0.00 0.00 0.04 0.00 0.00 34.50 29.12 1j8k s PRO 83 CO 0.75 -1.44 1.02 -1.17 0.04 0.00 0.00 177.00 176.20 1j8k s LEU 84 N 5.65 4.15 0.32 -3.56 2.96 0.12 -4.78 118.68 123.53 1j8k s LEU 84 Ca 0.74 1.42 -0.22 0.00 -0.22 0.00 0.00 54.13 55.85 1j8k s LEU 84 Cb -0.25 -3.53 -0.10 0.00 0.50 0.00 0.00 46.19 42.81 1j8k s LEU 84 CO 0.31 -0.60 0.86 -0.63 -1.32 0.00 0.00 176.35 174.97 1j8k s ILE 85 N 2.81 4.40 -0.43 6.68 -1.09 -1.26 0.21 121.20 132.53 1j8k s ILE 85 Ca 0.45 1.50 0.05 0.00 -2.23 0.00 0.00 60.65 60.42 1j8k s ILE 85 Cb -0.16 -3.84 0.19 0.00 -1.58 0.00 0.00 42.46 37.07 1j8k s ILE 85 CO 0.10 0.02 0.44 0.61 -1.23 0.00 0.00 174.94 174.88 1j8k n GLY 86 N 0.24 1.77 3.91 6.18 0.00 0.75 -4.87 105.19 113.17 1j8k n GLY 86 Ca 0.02 -1.03 -0.27 0.00 0.00 0.00 0.00 46.02 44.73 1j8k n GLY 86 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1j8k s THR 87 N 0.02 4.38 0.00 2.61 2.01 -1.26 -2.31 115.64 121.09 1j8k s THR 87 Ca 0.33 0.20 0.00 0.00 0.31 0.00 0.00 61.69 62.52 1j8k s THR 87 Cb 0.06 -3.70 0.00 0.00 0.01 0.00 0.00 72.50 68.87 1j8k s THR 87 CO -0.17 -0.73 0.00 1.67 -0.69 0.00 0.00 174.62 174.70 1j8k n GLN 88 N -2.45 0.00 -2.32 4.92 0.00 -0.93 -4.95 117.38 111.65 1j8k n GLN 88 Ca 0.03 0.00 -0.42 0.00 -0.00 0.00 0.00 57.00 56.60 1j8k n GLN 88 Cb 0.56 0.00 -0.03 0.00 0.00 0.00 0.00 30.24 30.77 1j8k n GLN 88 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.06 175.52 1j8k s SER 89 N 0.00 6.91 0.23 1.69 1.04 -1.26 -1.60 113.70 120.71 1j8k s SER 89 Ca 0.00 1.92 -0.30 0.00 0.48 0.00 0.00 55.95 58.06 1j8k s SER 89 Cb 0.00 -2.55 -0.09 0.00 0.10 0.00 0.00 66.02 63.48 1j8k s SER 89 CO 0.00 -0.72 1.04 -0.89 0.98 0.00 0.00 173.24 173.66 1j8k s THR 90 N 2.84 3.83 0.57 2.02 2.01 -1.09 -4.92 115.64 120.91 1j8k s THR 90 Ca 0.60 1.75 -0.10 0.00 0.31 0.00 0.00 61.69 64.25 1j8k s THR 90 Cb -0.27 -4.11 0.14 0.00 0.01 0.00 0.00 72.50 68.27 1j8k s THR 90 CO 0.22 0.38 0.54 0.00 -0.69 0.00 0.00 174.62 175.07 1j8k n ALA 91 N 1.70 -1.52 -1.67 7.40 0.00 -1.26 -3.28 120.51 121.89 1j8k n ALA 91 Ca -0.00 -0.79 0.05 0.00 0.00 0.00 0.00 53.44 52.70 1j8k n ALA 91 Cb 0.46 -0.05 0.09 0.00 0.00 0.00 0.00 19.45 19.94 1j8k n ALA 91 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.50 177.94 1j8k n ILE 92 N -3.53 1.03 -1.54 0.00 -0.00 -1.26 -2.67 119.36 111.38 1j8k n ILE 92 Ca 0.07 -1.46 -0.42 0.00 -0.00 0.00 0.00 62.75 60.94 1j8k n ILE 92 Cb 0.28 0.19 -0.03 0.00 -0.00 0.00 0.00 39.64 40.07 1j8k n ILE 92 CO 0.00 0.00 0.00 -0.81 -0.00 0.00 0.00 176.55 175.74 1j8k n PRO 93 N -0.63 2.16 0.00 6.28 -0.04 -1.26 -4.98 135.00 136.53 1j8k n PRO 93 Ca 0.10 -2.29 0.14 0.00 -0.04 0.00 0.00 63.50 61.41 1j8k n PRO 93 Cb 0.74 -3.16 0.51 0.00 -0.04 0.00 0.00 33.50 31.55 1j8k n PRO 93 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46