#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 1.59 0.00 -1.44 2.07 -1.26 -4.79 121.20 117.38 1j8k s ILE 2 Ca 0.00 0.00 0.00 0.00 -1.41 0.00 0.00 60.65 59.24 1j8k s ILE 2 Cb 0.00 -2.52 0.00 0.00 0.13 0.00 0.00 42.46 40.07 1j8k s ILE 2 CO 0.00 0.00 0.25 -0.67 -1.91 0.00 0.00 174.94 172.61 1j8k n ASP 3 N -4.75 0.17 -1.69 4.50 -0.08 -1.20 -4.94 116.55 108.56 1j8k n ASP 3 Ca 0.14 -1.05 0.00 0.00 -1.51 0.00 0.00 54.79 52.37 1j8k n ASP 3 Cb 0.60 0.00 0.00 0.00 2.34 0.00 0.00 41.12 44.06 1j8k n ASP 3 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 1j8k n ARG 4 N -0.02 -4.78 0.00 -0.67 3.00 -1.26 -4.91 116.66 108.01 1j8k n ARG 4 Ca 0.00 3.51 0.00 0.00 -0.01 0.00 0.00 57.85 61.35 1j8k n ARG 4 Cb 0.32 -3.90 0.00 0.00 0.00 0.00 0.00 32.46 28.87 1j8k n ARG 4 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.63 177.28 1j8k n PRO 5 N -0.21 0.06 0.00 5.56 -0.04 -1.26 -4.66 135.00 134.45 1j8k n PRO 5 Ca 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 1j8k n PRO 5 Cb 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.46 1j8k n PRO 5 CO 0.00 0.00 0.00 1.17 -0.04 0.00 0.00 175.50 176.63 1j8k n LYS 6 N -0.93 0.00 -4.02 0.54 4.81 -1.26 -5.05 118.16 112.26 1j8k n LYS 6 Ca 0.00 0.00 -0.14 0.00 -0.87 0.00 0.00 58.31 57.30 1j8k n LYS 6 Cb 0.00 0.00 -0.14 0.00 0.02 0.00 0.00 35.03 34.91 1j8k n LYS 6 CO 0.00 0.00 0.00 0.20 1.17 0.00 0.00 177.40 178.77 1j8k s GLY 7 N -2.82 0.15 0.36 3.14 0.00 -1.26 -5.01 107.32 101.88 1j8k s GLY 7 Ca 0.00 -0.15 0.06 0.00 0.00 0.00 0.00 44.72 44.63 1j8k s GLY 7 CO 0.00 -0.14 0.51 0.48 0.00 0.00 0.00 173.10 173.95 1j8k s LEU 8 N -0.16 3.88 0.42 0.66 0.05 -1.26 -3.72 118.68 118.55 1j8k s LEU 8 Ca 0.00 -0.20 0.03 0.00 0.05 0.00 0.00 54.13 54.02 1j8k s LEU 8 Cb -0.02 -2.77 -0.03 0.00 -2.05 0.00 0.00 46.19 41.33 1j8k s LEU 8 CO -0.00 -0.52 0.09 0.00 -0.55 0.00 0.00 176.35 175.37 1j8k s ALA 9 N -2.24 3.13 -0.01 1.48 0.00 0.23 -4.95 121.76 119.39 1j8k s ALA 9 Ca 0.47 -1.15 0.03 0.00 0.00 0.00 0.00 51.96 51.32 1j8k s ALA 9 Cb -0.10 0.58 -0.01 0.00 0.00 0.00 0.00 23.12 23.59 1j8k s ALA 9 CO 0.32 -0.26 -0.11 -0.06 0.00 0.00 0.00 175.76 175.65 1j8k s PHE 10 N -3.14 1.00 0.00 0.00 0.08 -1.26 -1.21 117.98 113.45 1j8k s PHE 10 Ca 0.21 -0.19 0.00 0.00 0.12 0.00 0.00 56.93 57.07 1j8k s PHE 10 Cb 0.03 -0.64 0.00 0.00 -0.57 0.00 0.00 43.02 41.84 1j8k s PHE 10 CO 0.12 -0.02 0.00 2.41 -0.10 0.00 0.00 175.22 177.63 1j8k n THR 11 N 2.83 0.00 -3.94 0.64 -1.04 0.63 -4.94 114.28 108.46 1j8k n THR 11 Ca -0.14 0.32 -0.30 0.00 -2.04 0.00 0.00 64.05 61.89 1j8k n THR 11 Cb 0.56 -1.31 -0.16 0.00 -1.82 0.00 0.00 70.33 67.61 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 -2.88 3.61 -0.12 8.00 1.01 -1.24 -4.94 116.67 120.12 1j8k s ASP 12 Ca 0.00 -1.05 -0.03 0.00 0.71 0.00 0.00 52.55 52.18 1j8k s ASP 12 Cb 0.00 -1.14 -0.03 0.00 1.01 0.00 0.00 42.92 42.76 1j8k s ASP 12 CO 0.00 -0.21 0.01 0.54 0.21 0.00 0.00 175.17 175.71 1j8k s VAL 13 N 1.44 4.32 0.00 -1.27 0.11 -1.26 0.12 120.40 123.86 1j8k s VAL 13 Ca -0.04 -0.23 -0.10 0.00 -2.93 0.00 0.00 61.98 58.68 1j8k s VAL 13 Cb -0.18 -2.86 0.01 0.00 -1.53 0.00 0.00 36.38 31.82 1j8k s VAL 13 CO -0.07 0.55 0.21 -1.81 -3.33 0.00 0.00 175.10 170.66 1j8k s ASP 14 N -0.36 -0.05 0.58 3.54 1.01 0.68 -4.23 116.67 117.84 1j8k s ASP 14 Ca 0.07 -0.13 0.32 0.00 0.71 0.00 0.00 52.55 53.52 1j8k s ASP 14 Cb -0.12 0.26 1.32 0.00 1.01 0.00 0.00 42.92 45.39 1j8k s ASP 14 CO 0.02 -0.43 1.63 1.62 0.21 0.00 0.00 175.17 178.22 1j8k h VAL 15 N 3.97 0.20 -0.81 -1.27 3.04 0.30 -0.79 116.25 120.88 1j8k h VAL 15 Ca -0.31 0.00 -0.37 0.00 -1.01 0.00 0.00 66.70 65.01 1j8k h VAL 15 Cb 1.19 0.29 -0.41 0.00 -2.01 0.00 0.00 31.29 30.35 1j8k h VAL 15 CO 0.42 0.00 -1.06 0.47 -1.01 0.00 0.00 177.57 176.39 1j8k n ASP 16 N -3.65 2.39 0.00 3.17 8.00 -1.26 -2.66 116.55 122.53 1j8k n ASP 16 Ca 0.21 -2.72 0.00 0.00 0.71 0.00 0.00 54.79 52.99 1j8k n ASP 16 Cb 1.23 -0.48 0.00 0.00 -0.02 0.00 0.00 41.12 41.86 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 -0.41 0.00 -3.83 -2.24 3.41 -0.30 -4.04 113.62 106.21 1j8k n SER 17 Ca 0.17 0.00 -0.13 0.00 -0.26 0.00 0.00 58.87 58.65 1j8k n SER 17 Cb 0.81 0.00 -0.14 0.00 -0.26 0.00 0.00 64.21 64.62 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 -0.02 -0.17 -1.33 1.01 -0.97 0.25 121.20 119.96 1j8k s ILE 18 Ca 0.00 0.07 -0.02 0.00 0.00 0.00 0.00 60.65 60.70 1j8k s ILE 18 Cb 0.00 -0.06 -0.01 0.00 0.01 0.00 0.00 42.46 42.40 1j8k s ILE 18 CO 0.00 0.03 -0.09 -0.54 0.00 0.00 0.00 174.94 174.33 1j8k s LYS 19 N 0.37 3.37 0.16 2.79 1.02 0.12 -1.26 119.74 126.31 1j8k s LYS 19 Ca -0.03 -0.66 0.09 0.00 0.02 0.00 0.00 55.97 55.39 1j8k s LYS 19 Cb -0.04 -2.80 -0.04 0.00 -0.52 0.00 0.00 37.83 34.43 1j8k s LYS 19 CO -0.01 0.01 -0.20 0.96 -0.92 0.00 0.00 175.35 175.19 1j8k s ILE 20 N 0.88 1.92 -0.08 2.17 -4.36 -1.03 -0.27 121.20 120.44 1j8k s ILE 20 Ca -0.02 -1.89 -0.03 0.00 -0.26 0.00 0.00 60.65 58.45 1j8k s ILE 20 Cb -0.15 -1.87 0.04 0.00 1.25 0.00 0.00 42.46 41.73 1j8k s ILE 20 CO 0.00 -0.24 0.07 0.00 0.24 0.00 0.00 174.94 175.01 1j8k s ALA 21 N -1.85 0.31 0.45 2.27 0.00 -0.35 -0.21 121.76 122.38 1j8k s ALA 21 Ca 0.16 0.03 0.07 0.00 0.00 0.00 0.00 51.96 52.22 1j8k s ALA 21 Cb -0.07 -0.74 0.02 0.00 0.00 0.00 0.00 23.12 22.33 1j8k s ALA 21 CO 0.07 -0.68 0.61 1.67 0.00 0.00 0.00 175.76 177.43 1j8k s TRP 22 N 2.15 2.68 -0.05 0.00 -2.14 -0.70 0.75 118.94 121.63 1j8k s TRP 22 Ca 0.04 -0.39 -0.20 0.00 2.66 0.00 0.00 56.10 58.21 1j8k s TRP 22 Cb -0.13 -2.41 -0.05 0.00 -3.10 0.00 0.00 33.47 27.79 1j8k s TRP 22 CO -0.05 -0.54 0.58 -2.00 -2.66 0.00 0.00 176.95 172.28 1j8k s GLU 23 N -4.42 4.33 0.56 3.25 2.56 -1.24 -4.80 118.70 118.93 1j8k s GLU 23 Ca 0.56 0.67 -0.21 0.00 0.00 0.00 0.00 54.97 55.99 1j8k s GLU 23 Cb -0.10 -3.39 -0.04 0.00 2.00 0.00 0.00 34.13 32.60 1j8k s GLU 23 CO 0.34 0.25 1.33 0.45 -0.56 0.00 0.00 175.26 177.07 1j8k s SER 24 N 0.23 5.24 -0.09 -1.70 0.15 -1.26 -4.57 113.70 111.70 1j8k s SER 24 Ca 0.31 2.69 -0.00 0.00 0.70 0.00 0.00 55.95 59.64 1j8k s SER 24 Cb -0.17 -2.63 0.07 0.00 -1.71 0.00 0.00 66.02 61.58 1j8k s SER 24 CO 0.15 -1.58 1.85 -0.81 1.20 0.00 0.00 173.24 174.05 1j8k n PRO 25 N -1.13 1.23 -1.85 5.44 -0.04 -1.26 -4.80 135.00 132.59 1j8k n PRO 25 Ca 0.11 -0.46 0.00 0.00 -0.04 0.00 0.00 63.50 63.11 1j8k n PRO 25 Cb 0.46 -1.18 0.00 0.00 -0.04 0.00 0.00 33.50 32.74 1j8k n PRO 25 CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 1j8k n GLN 26 N 1.00 -2.23 -0.52 0.54 6.02 -1.26 -3.23 117.38 117.69 1j8k n GLN 26 Ca 0.09 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 57.08 1j8k n GLN 26 Cb 0.55 -3.61 0.00 0.00 1.02 0.00 0.00 30.24 28.20 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 -0.32 0.55 3.13 1.08 0.00 -1.26 -4.85 105.19 103.53 1j8k n GLY 27 Ca 0.00 -0.03 -0.00 0.00 0.00 0.00 0.00 46.02 45.99 1j8k n GLY 27 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1j8k n GLN 28 N -0.00 -0.71 -2.01 1.61 7.27 -1.26 -4.88 117.38 117.40 1j8k n GLN 28 Ca 0.00 1.01 -0.31 0.00 0.07 0.00 0.00 57.00 57.76 1j8k n GLN 28 Cb 0.71 -1.21 0.00 0.00 2.41 0.00 0.00 30.24 32.15 1j8k n GLN 28 CO 0.00 0.00 0.00 0.08 0.07 0.00 0.00 177.06 177.21 1j8k s VAL 29 N -0.80 4.50 -0.07 1.69 1.01 -1.26 -4.98 120.40 120.49 1j8k s VAL 29 Ca -0.00 0.96 0.20 0.00 0.00 0.00 0.00 61.98 63.13 1j8k s VAL 29 Cb 0.00 -3.73 -0.30 0.00 0.00 0.00 0.00 36.38 32.35 1j8k s VAL 29 CO 0.05 -0.92 0.45 -0.24 0.00 0.00 0.00 175.10 174.44 1j8k n SER 30 N -2.37 0.52 -3.65 3.32 2.88 -1.25 -4.75 113.62 108.32 1j8k n SER 30 Ca 0.07 -0.04 -0.14 0.00 -1.33 0.00 0.00 58.87 57.43 1j8k n SER 30 Cb 0.54 1.86 -0.07 0.00 -0.75 0.00 0.00 64.21 65.79 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 -3.34 0.90 -0.09 -1.46 6.06 -1.26 -4.44 118.95 115.32 1j8k s ARG 31 Ca -0.07 -0.23 0.00 0.00 -2.50 0.00 0.00 55.73 52.94 1j8k s ARG 31 Cb 0.13 0.41 0.02 0.00 0.06 0.00 0.00 34.95 35.57 1j8k s ARG 31 CO 0.82 -0.30 -0.07 0.71 -2.50 0.00 0.00 175.30 173.96 1j8k s TYR 32 N -2.06 1.31 -0.70 5.12 1.51 -1.26 -0.80 117.35 120.46 1j8k s TYR 32 Ca -0.08 -0.58 -0.18 0.00 -1.01 0.00 0.00 57.07 55.22 1j8k s TYR 32 Cb -0.02 -1.10 0.13 0.00 -0.11 0.00 0.00 41.96 40.86 1j8k s TYR 32 CO 0.01 -0.42 0.80 0.50 -1.11 0.00 0.00 175.55 175.33 1j8k s ARG 33 N 1.50 3.25 -0.36 -0.62 3.52 0.74 -4.09 118.95 122.88 1j8k s ARG 33 Ca 0.00 -1.59 -0.12 0.00 -0.13 0.00 0.00 55.73 53.89 1j8k s ARG 33 Cb -0.13 -4.42 0.01 0.00 -1.56 0.00 0.00 34.95 28.85 1j8k s ARG 33 CO -0.05 -1.55 0.23 0.08 -0.81 0.00 0.00 175.30 173.19 1j8k s VAL 34 N 2.28 4.93 0.01 7.11 1.01 -1.03 -1.78 120.40 132.92 1j8k s VAL 34 Ca 0.17 -0.55 0.05 0.00 0.00 0.00 0.00 61.98 61.65 1j8k s VAL 34 Cb -0.18 -3.64 -0.03 0.00 0.00 0.00 0.00 36.38 32.53 1j8k s VAL 34 CO 0.01 -0.13 -0.14 0.42 0.00 0.00 0.00 175.10 175.25 1j8k s THR 35 N 1.64 3.06 -0.06 3.92 -4.23 -0.59 -0.17 115.64 119.21 1j8k s THR 35 Ca 0.04 -0.97 0.01 0.00 -1.18 0.00 0.00 61.69 59.59 1j8k s THR 35 Cb -0.18 -2.28 0.02 0.00 1.34 0.00 0.00 72.50 71.40 1j8k s THR 35 CO 0.08 0.41 -0.07 -0.72 -0.54 0.00 0.00 174.62 173.78 1j8k s TYR 36 N -0.90 1.08 0.27 3.99 -0.85 -1.03 0.15 117.35 120.06 1j8k s TYR 36 Ca 0.15 -0.38 0.11 0.00 -0.52 0.00 0.00 57.07 56.42 1j8k s TYR 36 Cb -0.11 -0.88 -0.05 0.00 0.38 0.00 0.00 41.96 41.31 1j8k s TYR 36 CO 0.05 -0.27 -0.09 -1.54 -1.52 0.00 0.00 175.55 172.19 1j8k s SER 37 N 0.98 4.15 -0.09 -0.18 1.04 0.53 -1.69 113.70 118.43 1j8k s SER 37 Ca -0.10 -0.80 -0.13 0.00 0.48 0.00 0.00 55.95 55.41 1j8k s SER 37 Cb -0.15 -0.62 0.03 0.00 0.10 0.00 0.00 66.02 65.38 1j8k s SER 37 CO 0.00 0.02 0.34 -0.55 0.98 0.00 0.00 173.24 174.03 1j8k s SER 38 N -3.59 -0.31 -0.89 7.02 0.15 0.19 -2.03 113.70 114.25 1j8k s SER 38 Ca 0.31 0.51 -0.10 0.00 0.70 0.00 0.00 55.95 57.36 1j8k s SER 38 Cb -0.06 0.58 -0.08 0.00 -1.71 0.00 0.00 66.02 64.76 1j8k s SER 38 CO 0.18 -0.23 2.07 -0.81 1.20 0.00 0.00 173.24 175.65 1j8k n PRO 39 N 2.36 1.96 0.00 5.44 -0.04 -1.26 -2.77 135.00 140.69 1j8k n PRO 39 Ca -0.16 -1.58 0.00 0.00 -0.04 0.00 0.00 63.50 61.73 1j8k n PRO 39 Cb 0.57 -2.58 0.00 0.00 -0.04 0.00 0.00 33.50 31.45 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 4.92 0.00 -0.03 0.54 -0.58 -1.26 -4.97 120.64 119.27 1j8k n GLU 40 Ca 0.46 0.00 -0.14 0.00 -0.42 0.00 0.00 57.16 57.06 1j8k n GLU 40 Cb 0.20 0.00 -0.03 0.00 -0.57 0.00 0.00 31.44 31.04 1j8k n GLU 40 CO 0.00 0.00 0.00 0.22 -0.48 0.00 0.00 177.13 176.87 1j8k h ASP 41 N 0.00 0.84 0.00 1.62 3.58 -1.99 -3.50 116.42 116.98 1j8k h ASP 41 Ca 0.00 -0.51 0.00 0.00 0.42 0.00 0.00 57.03 56.94 1j8k h ASP 41 Cb 0.00 -0.25 0.00 0.00 1.72 0.00 0.00 39.33 40.80 1j8k h ASP 41 CO 0.00 1.29 0.00 0.61 -2.88 0.00 0.00 179.24 178.26 1j8k n GLY 42 N 0.51 0.36 3.42 -0.78 0.00 -1.12 -4.98 105.19 102.60 1j8k n GLY 42 Ca -0.05 -2.16 -0.21 0.00 0.00 0.00 0.00 46.02 43.59 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 1.87 0.05 -0.61 2.07 -1.26 -0.64 121.20 122.68 1j8k s ILE 43 Ca 0.00 -2.21 -0.02 0.00 -1.41 0.00 0.00 60.65 57.01 1j8k s ILE 43 Cb 0.00 -2.30 -0.03 0.00 0.13 0.00 0.00 42.46 40.25 1j8k s ILE 43 CO 0.00 -0.41 -0.01 -2.28 -1.91 0.00 0.00 174.94 170.33 1j8k s HIS 44 N -2.88 0.45 -0.16 3.50 2.46 -0.68 -4.96 115.29 113.02 1j8k s HIS 44 Ca 0.27 -0.95 -0.04 0.00 0.47 0.00 0.00 55.06 54.82 1j8k s HIS 44 Cb 0.01 -0.33 -0.02 0.00 -0.13 0.00 0.00 32.58 32.10 1j8k s HIS 44 CO 0.11 -0.37 -0.04 -2.00 -2.47 0.00 0.00 174.74 169.96 1j8k s GLU 45 N -3.62 3.63 -0.09 2.88 2.56 -1.26 -2.47 118.70 120.32 1j8k s GLU 45 Ca 0.04 -0.54 -0.01 0.00 0.00 0.00 0.00 54.97 54.46 1j8k s GLU 45 Cb 0.06 -2.91 -0.03 0.00 2.00 0.00 0.00 34.13 33.24 1j8k s GLU 45 CO -0.09 0.19 -0.02 -1.17 -0.56 0.00 0.00 175.26 173.61 1j8k s LEU 46 N 0.49 3.41 -0.50 2.70 2.96 0.76 -4.99 118.68 123.51 1j8k s LEU 46 Ca -0.04 0.05 0.08 0.00 -0.22 0.00 0.00 54.13 54.00 1j8k s LEU 46 Cb -0.14 -1.78 0.28 0.00 0.50 0.00 0.00 46.19 45.05 1j8k s LEU 46 CO 0.03 0.34 0.71 0.33 -1.32 0.00 0.00 176.35 176.43 1j8k n PHE 47 N 2.41 1.82 -2.30 5.38 7.35 -1.26 -2.47 117.46 128.40 1j8k n PHE 47 Ca -0.18 -3.88 -0.42 0.00 -0.76 0.00 0.00 57.45 52.21 1j8k n PHE 47 Cb 0.53 -0.45 0.00 0.00 0.35 0.00 0.00 39.48 39.91 1j8k n PHE 47 CO 0.00 0.00 0.00 -0.35 -0.76 0.00 0.00 176.76 175.65 1j8k n PRO 48 N 0.72 3.72 -1.46 -7.13 -0.04 -1.26 -4.96 135.00 124.59 1j8k n PRO 48 Ca 0.26 -3.52 -0.44 0.00 -0.04 0.00 0.00 63.50 59.76 1j8k n PRO 48 Cb 0.49 -2.89 -0.13 0.00 -0.04 0.00 0.00 33.50 30.92 1j8k n PRO 48 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1j8k n ALA 49 N 3.63 0.34 -1.40 0.55 0.00 -1.26 -4.57 120.51 117.80 1j8k n ALA 49 Ca 0.42 -0.24 -0.15 0.00 0.00 0.00 0.00 53.44 53.47 1j8k n ALA 49 Cb 0.35 -2.32 0.16 0.00 0.00 0.00 0.00 19.45 17.64 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 8.35 -1.65 0.00 0.00 -0.04 -1.26 -4.99 135.00 135.41 1j8k n PRO 50 Ca 0.61 -1.40 0.00 0.00 -0.04 0.00 0.00 63.50 62.67 1j8k n PRO 50 Cb 0.06 -1.08 0.00 0.00 -0.04 0.00 0.00 33.50 32.44 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 -3.95 2.21 0.00 3.54 -0.08 -1.26 -4.76 116.55 112.26 1j8k n ASP 51 Ca 0.12 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.40 1j8k n ASP 51 Cb 0.42 0.13 0.00 0.00 2.34 0.00 0.00 41.12 44.01 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 2.08 0.89 0.08 0.27 0.00 -1.26 -4.88 105.19 102.37 1j8k n GLY 52 Ca 0.00 0.00 0.06 0.00 0.00 0.00 0.00 46.02 46.08 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 0.63 -3.44 1.61 1.02 -1.26 -4.66 120.64 114.54 1j8k n GLU 53 Ca 0.00 0.06 -0.44 0.00 -0.02 0.00 0.00 57.16 56.76 1j8k n GLU 53 Cb 0.00 -1.72 -0.04 0.00 -0.02 0.00 0.00 31.44 29.66 1j8k n GLU 53 CO 0.00 0.00 0.00 -1.21 1.18 0.00 0.00 177.13 177.10 1j8k s GLU 54 N -3.20 3.25 -0.48 3.49 2.02 -1.26 -4.88 118.70 117.63 1j8k s GLU 54 Ca -0.04 -2.40 0.03 0.00 0.02 0.00 0.00 54.97 52.58 1j8k s GLU 54 Cb 0.10 -4.22 0.62 0.00 0.10 0.00 0.00 34.13 30.73 1j8k s GLU 54 CO 0.83 -1.26 1.91 -0.25 0.02 0.00 0.00 175.26 176.51 1j8k n ASP 55 N 3.98 4.42 -3.55 -0.19 8.00 -1.26 -4.65 116.55 123.30 1j8k n ASP 55 Ca 0.09 -3.65 -0.19 0.00 0.71 0.00 0.00 54.79 51.75 1j8k n ASP 55 Cb 0.44 -0.85 -0.08 0.00 -0.02 0.00 0.00 41.12 40.60 1j8k n ASP 55 CO 0.00 0.00 0.00 0.42 -0.39 0.00 0.00 177.20 177.23 1j8k s THR 56 N -3.59 0.06 0.12 -3.53 -4.23 -1.26 -1.72 115.64 101.49 1j8k s THR 56 Ca 0.58 -2.00 0.01 0.00 -1.18 0.00 0.00 61.69 59.09 1j8k s THR 56 Cb 0.48 -2.49 -0.04 0.00 1.34 0.00 0.00 72.50 71.79 1j8k s THR 56 CO 0.08 0.00 -0.01 0.00 -0.54 0.00 0.00 174.62 174.15 1j8k s ALA 57 N -3.52 0.97 -0.45 3.99 0.00 0.71 -4.96 121.76 118.50 1j8k s ALA 57 Ca 0.39 -1.42 0.03 0.00 0.00 0.00 0.00 51.96 50.96 1j8k s ALA 57 Cb 0.03 0.44 0.13 0.00 0.00 0.00 0.00 23.12 23.72 1j8k s ALA 57 CO 0.24 -0.34 0.21 -1.21 0.00 0.00 0.00 175.76 174.66 1j8k s GLU 58 N -3.92 1.52 -1.42 0.00 2.02 -1.26 -2.45 118.70 113.19 1j8k s GLU 58 Ca 0.17 -2.14 -0.15 0.00 0.02 0.00 0.00 54.97 52.87 1j8k s GLU 58 Cb 0.07 -2.79 0.05 0.00 0.10 0.00 0.00 34.13 31.56 1j8k s GLU 58 CO -0.02 -1.10 2.11 1.28 0.02 0.00 0.00 175.26 177.55 1j8k n LEU 59 N 3.59 6.41 -4.56 1.80 4.77 -0.39 -4.92 117.00 123.70 1j8k n LEU 59 Ca 0.06 -4.10 -0.40 0.00 -0.03 0.00 0.00 56.01 51.54 1j8k n LEU 59 Cb 0.35 -1.68 -0.10 0.00 -2.33 0.00 0.00 43.42 39.66 1j8k n LEU 59 CO 0.27 0.89 -0.03 -1.10 -1.33 0.00 0.00 177.39 176.08 1j8k s GLN 60 N 3.39 3.69 0.00 3.23 -0.21 -1.26 -2.29 119.66 126.21 1j8k s GLN 60 Ca 0.49 -0.38 0.00 0.00 0.02 0.00 0.00 55.36 55.49 1j8k s GLN 60 Cb 0.12 -3.75 0.00 0.00 1.00 0.00 0.00 33.01 30.37 1j8k s GLN 60 CO -0.05 -0.40 0.00 0.41 -2.12 0.00 0.00 175.29 173.13 1j8k n GLY 61 N 4.97 0.59 0.00 3.09 0.00 -1.26 -5.01 105.19 107.57 1j8k n GLY 61 Ca -0.11 -0.38 0.00 0.00 0.00 0.00 0.00 46.02 45.53 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 0.00 0.99 4.77 -1.26 -5.03 117.00 116.47 1j8k n LEU 62 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 1j8k n LEU 62 Cb 0.00 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.09 1j8k n LEU 62 CO 0.00 0.00 0.00 0.54 -1.33 0.00 0.00 177.39 176.60 1j8k n ARG 63 N 0.00 0.00 -1.28 3.23 5.12 -1.09 -4.94 116.66 117.70 1j8k n ARG 63 Ca 0.00 0.00 -0.29 0.00 -1.93 0.00 0.00 57.85 55.63 1j8k n ARG 63 Cb 0.00 0.00 0.14 0.00 -1.16 0.00 0.00 32.46 31.44 1j8k n ARG 63 CO 0.00 0.00 0.00 -1.25 -1.93 0.00 0.00 177.63 174.45 1j8k s PRO 64 N 0.00 1.08 -0.42 5.56 0.04 -1.26 -4.75 135.00 135.25 1j8k s PRO 64 Ca 0.00 0.62 0.10 0.00 0.04 0.00 0.00 61.00 61.76 1j8k s PRO 64 Cb 0.00 -1.80 0.40 0.00 0.04 0.00 0.00 34.50 33.14 1j8k s PRO 64 CO 0.00 -2.32 0.96 0.41 0.04 0.00 0.00 177.00 176.09 1j8k n GLY 65 N -1.39 4.23 0.36 0.56 0.00 -1.26 -4.53 105.19 103.17 1j8k n GLY 65 Ca 0.06 -2.16 -0.03 0.00 0.00 0.00 0.00 46.02 43.89 1j8k n GLY 65 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1j8k n SER 66 N -0.17 0.90 -4.61 1.61 2.88 -1.22 -4.21 113.62 108.80 1j8k n SER 66 Ca 0.26 -1.24 -0.43 0.00 -1.33 0.00 0.00 58.87 56.14 1j8k n SER 66 Cb 0.65 0.12 -0.02 0.00 -0.75 0.00 0.00 64.21 64.20 1j8k n SER 66 CO 0.00 0.00 0.00 -0.70 -1.23 0.00 0.00 175.04 173.11 1j8k s GLU 67 N -2.17 3.62 -0.22 -1.46 2.56 -1.26 0.10 118.70 119.87 1j8k s GLU 67 Ca 0.02 1.24 -0.17 0.00 0.00 0.00 0.00 54.97 56.06 1j8k s GLU 67 Cb 0.00 -4.04 -0.03 0.00 2.00 0.00 0.00 34.13 32.06 1j8k s GLU 67 CO 0.02 -1.51 0.48 -0.47 -0.56 0.00 0.00 175.26 173.22 1j8k s TYR 68 N 5.55 3.34 -0.80 5.30 6.14 0.14 -4.88 117.35 132.14 1j8k s TYR 68 Ca 0.67 0.68 -0.24 0.00 0.64 0.00 0.00 57.07 58.81 1j8k s TYR 68 Cb -0.18 -2.65 0.05 0.00 0.42 0.00 0.00 41.96 39.60 1j8k s TYR 68 CO 0.31 -0.14 1.22 0.99 0.64 0.00 0.00 175.55 178.57 1j8k s THR 69 N 1.77 4.01 0.06 4.34 2.01 -0.86 -2.85 115.64 124.12 1j8k s THR 69 Ca 0.22 -0.22 0.00 0.00 0.31 0.00 0.00 61.69 62.00 1j8k s THR 69 Cb -0.15 -4.88 -0.04 0.00 0.01 0.00 0.00 72.50 67.44 1j8k s THR 69 CO 0.09 -1.74 0.20 -0.69 -0.69 0.00 0.00 174.62 171.78 1j8k s VAL 70 N 4.88 5.31 -0.22 3.82 1.01 -1.01 -0.35 120.40 133.85 1j8k s VAL 70 Ca 0.34 -0.42 -0.01 0.00 0.00 0.00 0.00 61.98 61.89 1j8k s VAL 70 Cb -0.08 -3.59 0.06 0.00 0.00 0.00 0.00 36.38 32.77 1j8k s VAL 70 CO 0.06 0.15 -0.01 -0.55 0.00 0.00 0.00 175.10 174.75 1j8k s SER 71 N -2.48 3.41 -0.24 3.32 0.15 0.39 0.92 113.70 119.18 1j8k s SER 71 Ca 0.34 -1.02 -0.18 0.00 0.70 0.00 0.00 55.95 55.79 1j8k s SER 71 Cb -0.13 -0.90 -0.03 0.00 -1.71 0.00 0.00 66.02 63.25 1j8k s SER 71 CO 0.27 -0.27 0.50 -0.69 1.20 0.00 0.00 173.24 174.25 1j8k s VAL 72 N 1.62 5.09 -0.12 4.45 1.01 0.37 -1.54 120.40 131.29 1j8k s VAL 72 Ca -0.03 0.88 0.01 0.00 0.00 0.00 0.00 61.98 62.84 1j8k s VAL 72 Cb -0.18 -3.82 0.02 0.00 0.00 0.00 0.00 36.38 32.40 1j8k s VAL 72 CO -0.07 0.13 -0.12 -0.69 0.00 0.00 0.00 175.10 174.35 1j8k s VAL 73 N 1.99 1.31 0.85 2.92 1.01 -0.74 -0.45 120.40 127.29 1j8k s VAL 73 Ca 0.22 -0.50 -0.12 0.00 0.00 0.00 0.00 61.98 61.58 1j8k s VAL 73 Cb -0.15 -1.25 0.10 0.00 0.00 0.00 0.00 36.38 35.08 1j8k s VAL 73 CO 0.09 0.41 1.10 0.00 0.00 0.00 0.00 175.10 176.70 1j8k s ALA 74 N 1.33 1.90 0.34 5.51 0.00 -1.26 -0.19 121.76 129.39 1j8k s ALA 74 Ca -0.01 -0.19 0.05 0.00 0.00 0.00 0.00 51.96 51.82 1j8k s ALA 74 Cb -0.14 -3.13 -0.03 0.00 0.00 0.00 0.00 23.12 19.82 1j8k s ALA 74 CO -0.06 -2.05 0.22 -0.51 0.00 0.00 0.00 175.76 173.37 1j8k s LEU 75 N -5.99 1.77 -0.31 0.00 1.43 0.02 -4.31 118.68 111.28 1j8k s LEU 75 Ca 0.62 -1.70 -0.11 0.00 -1.03 0.00 0.00 54.13 51.91 1j8k s LEU 75 Cb -0.16 0.34 0.19 0.00 0.03 0.00 0.00 46.19 46.59 1j8k s LEU 75 CO 0.55 -1.00 1.09 -2.28 0.23 0.00 0.00 176.35 174.95 1j8k s HIS 76 N -3.44 -0.22 0.00 0.29 2.46 -1.26 -3.87 115.29 109.25 1j8k s HIS 76 Ca 0.35 0.03 0.00 0.00 0.47 0.00 0.00 55.06 55.91 1j8k s HIS 76 Cb 0.03 0.04 0.00 0.00 -0.13 0.00 0.00 32.58 32.52 1j8k s HIS 76 CO 0.22 -0.15 0.00 -0.25 -2.47 0.00 0.00 174.74 172.09 1j8k n ASP 77 N 3.58 0.00 -2.68 9.88 9.92 -1.26 -3.38 116.55 132.61 1j8k n ASP 77 Ca 0.05 0.00 -0.05 0.00 -0.53 0.00 0.00 54.79 54.26 1j8k n ASP 77 Cb 0.64 0.00 0.09 0.00 -0.64 0.00 0.00 41.12 41.21 1j8k n ASP 77 CO 0.00 0.00 0.00 -0.67 0.13 0.00 0.00 177.20 176.66 1j8k n ASP 78 N 0.88 -1.47 -4.44 -2.24 -0.08 -1.26 -5.17 116.55 102.78 1j8k n ASP 78 Ca 0.00 -2.04 -0.22 0.00 -1.51 0.00 0.00 54.79 51.02 1j8k n ASP 78 Cb 0.00 1.02 -0.10 0.00 2.34 0.00 0.00 41.12 44.38 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 0.15 1.67 -0.46 -0.67 -1.94 -1.22 -5.10 119.30 111.73 1j8k s MET 79 Ca 0.24 -1.93 0.08 0.00 -1.71 0.00 0.00 55.69 52.37 1j8k s MET 79 Cb 0.24 -0.87 0.27 0.00 2.01 0.00 0.00 34.83 36.48 1j8k s MET 79 CO -0.13 -0.20 0.64 0.39 -0.01 0.00 0.00 175.02 175.71 1j8k n GLU 80 N -0.70 1.40 -0.77 2.03 1.02 -1.26 -4.66 120.64 117.69 1j8k n GLU 80 Ca -0.03 -3.73 -0.32 0.00 -0.02 0.00 0.00 57.16 53.06 1j8k n GLU 80 Cb 0.67 -1.62 0.14 0.00 -0.02 0.00 0.00 31.44 30.60 1j8k n GLU 80 CO 0.00 0.00 0.00 0.43 1.18 0.00 0.00 177.13 178.74 1j8k n SER 81 N 0.99 -1.03 -4.63 1.62 7.64 -1.26 -4.74 113.62 112.21 1j8k n SER 81 Ca 0.25 0.38 -0.59 0.00 1.01 0.00 0.00 58.87 59.91 1j8k n SER 81 Cb 0.51 -1.32 -0.08 0.00 -1.01 0.00 0.00 64.21 62.31 1j8k n SER 81 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1j8k n GLN 82 N -2.73 0.56 -2.14 1.43 3.00 -1.26 -4.78 117.38 111.46 1j8k n GLN 82 Ca 0.09 0.20 -0.43 0.00 -0.01 0.00 0.00 57.00 56.86 1j8k n GLN 82 Cb 0.53 -1.78 -0.02 0.00 0.00 0.00 0.00 30.24 28.96 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 1.61 3.86 -0.28 -1.09 0.04 -1.26 -4.73 135.00 133.16 1j8k s PRO 83 Ca 0.94 1.68 -0.26 0.00 0.04 0.00 0.00 61.00 63.41 1j8k s PRO 83 Cb -1.20 -4.01 0.00 0.00 0.04 0.00 0.00 34.50 29.34 1j8k s PRO 83 CO 0.62 -1.21 0.91 -1.17 0.04 0.00 0.00 177.00 176.19 1j8k s LEU 84 N 4.96 4.05 0.37 -3.56 2.96 0.40 -4.89 118.68 122.97 1j8k s LEU 84 Ca 0.70 0.99 -0.13 0.00 -0.22 0.00 0.00 54.13 55.47 1j8k s LEU 84 Cb -0.25 -3.29 -0.08 0.00 0.50 0.00 0.00 46.19 43.07 1j8k s LEU 84 CO 0.28 -0.65 0.76 -0.63 -1.32 0.00 0.00 176.35 174.79 1j8k s ILE 85 N 3.12 4.73 -0.41 6.68 -1.09 -1.26 0.14 121.20 133.10 1j8k s ILE 85 Ca 0.38 0.80 0.04 0.00 -2.23 0.00 0.00 60.65 59.63 1j8k s ILE 85 Cb -0.14 -3.67 0.17 0.00 -1.58 0.00 0.00 42.46 37.23 1j8k s ILE 85 CO 0.10 -0.37 0.37 -0.83 -1.23 0.00 0.00 174.94 172.98 1j8k s GLY 86 N -2.74 0.77 -0.64 6.18 0.00 0.26 -4.81 107.32 106.33 1j8k s GLY 86 Ca 0.53 -2.03 -0.25 0.00 0.00 0.00 0.00 44.72 42.97 1j8k s GLY 86 CO 0.25 2.35 1.07 -1.59 0.00 0.00 0.00 173.10 175.18 1j8k s THR 87 N 0.39 4.15 0.18 0.90 2.01 -1.26 -2.39 115.64 119.62 1j8k s THR 87 Ca 0.29 0.19 0.11 0.00 0.31 0.00 0.00 61.69 62.59 1j8k s THR 87 Cb -0.01 -4.71 -0.04 0.00 0.01 0.00 0.00 72.50 67.74 1j8k s THR 87 CO -0.14 -1.44 -0.20 -1.58 -0.69 0.00 0.00 174.62 170.57 1j8k s GLN 88 N 4.57 1.68 -0.40 4.92 2.00 -1.13 -4.91 119.66 126.39 1j8k s GLN 88 Ca 0.30 -1.42 -0.18 0.00 -2.00 0.00 0.00 55.36 52.06 1j8k s GLN 88 Cb -0.12 -1.95 0.01 0.00 0.80 0.00 0.00 33.01 31.75 1j8k s GLN 88 CO 0.16 0.42 0.51 -1.12 -0.50 0.00 0.00 175.29 174.75 1j8k s SER 89 N -2.66 6.26 -0.34 6.67 0.01 -1.26 0.26 113.70 122.64 1j8k s SER 89 Ca 0.21 -0.36 -0.27 0.00 1.31 0.00 0.00 55.95 56.85 1j8k s SER 89 Cb -0.08 -2.26 -0.06 0.00 0.21 0.00 0.00 66.02 63.83 1j8k s SER 89 CO 0.11 -0.58 2.31 0.41 0.41 0.00 0.00 173.24 175.91 1j8k n THR 90 N 5.52 0.15 -1.47 1.44 -1.04 0.28 -4.78 114.28 114.38 1j8k n THR 90 Ca -0.05 -0.62 -0.44 0.00 -2.04 0.00 0.00 64.05 60.90 1j8k n THR 90 Cb 0.48 -2.68 -0.12 0.00 -1.82 0.00 0.00 70.33 66.19 1j8k n THR 90 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1j8k n ALA 91 N 13.64 0.43 -0.62 2.41 0.00 -1.26 -3.45 120.51 131.67 1j8k n ALA 91 Ca 0.33 -0.31 -0.31 0.00 0.00 0.00 0.00 53.44 53.16 1j8k n ALA 91 Cb 0.49 -2.43 0.20 0.00 0.00 0.00 0.00 19.45 17.71 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 7.42 0.00 -2.24 0.00 -6.64 -1.26 0.24 119.36 116.88 1j8k n ILE 92 Ca 0.57 -0.32 -0.33 0.00 -1.77 0.00 0.00 62.75 60.91 1j8k n ILE 92 Cb 0.12 -0.78 -0.04 0.00 -1.44 0.00 0.00 39.64 37.50 1j8k n ILE 92 CO 0.00 0.00 0.00 -2.16 -1.77 0.00 0.00 176.55 172.62 1j8k s PRO 93 N -3.90 2.98 0.00 6.28 0.04 -1.26 -4.62 135.00 134.51 1j8k s PRO 93 Ca 0.61 -1.12 0.28 0.00 0.04 0.00 0.00 61.00 60.81 1j8k s PRO 93 Cb -0.19 -5.28 0.95 0.00 0.04 0.00 0.00 34.50 30.03 1j8k s PRO 93 CO 0.65 -3.22 1.69 0.00 0.04 0.00 0.00 177.00 176.16