#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j8k n ILE 2 N 0.00 0.00 -1.49 -1.44 3.06 -1.26 -4.48 119.36 113.76 1j8k n ILE 2 Ca 0.00 -0.27 0.00 0.00 -2.50 0.00 0.00 62.75 59.98 1j8k n ILE 2 Cb 0.00 -1.06 0.00 0.00 0.54 0.00 0.00 39.64 39.12 1j8k n ILE 2 CO 0.00 0.00 0.00 -0.67 -2.50 0.00 0.00 176.55 173.38 1j8k n ASP 3 N -4.56 0.00 -2.11 9.51 -0.08 -1.26 -4.87 116.55 113.18 1j8k n ASP 3 Ca 0.11 -1.02 0.00 0.00 -1.51 0.00 0.00 54.79 52.37 1j8k n ASP 3 Cb 0.44 -0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.89 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 0.00 -4.98 -1.58 -0.67 1.74 -1.26 -4.98 116.66 104.93 1j8k n ARG 4 Ca 0.00 3.52 -0.30 0.00 -0.77 0.00 0.00 57.85 60.30 1j8k n ARG 4 Cb 0.50 -4.00 0.23 0.00 -1.02 0.00 0.00 32.46 28.17 1j8k n ARG 4 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 1j8k n PRO 5 N 1.92 -2.06 -3.64 5.56 -0.04 -1.26 -4.96 135.00 130.52 1j8k n PRO 5 Ca 0.00 -1.96 -0.02 0.00 -0.04 0.00 0.00 63.50 61.47 1j8k n PRO 5 Cb 0.00 -1.50 -0.04 0.00 -0.04 0.00 0.00 33.50 31.92 1j8k n PRO 5 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 1j8k s LYS 6 N -5.78 0.09 0.00 0.54 2.20 -1.26 -4.88 119.74 110.65 1j8k s LYS 6 Ca 0.75 0.01 0.00 0.00 -0.36 0.00 0.00 55.97 56.37 1j8k s LYS 6 Cb -0.04 0.04 0.00 0.00 -1.51 0.00 0.00 37.83 36.32 1j8k s LYS 6 CO 0.54 -0.03 0.00 0.41 -0.36 0.00 0.00 175.35 175.91 1j8k n GLY 7 N 0.45 -0.14 3.94 5.54 0.00 -1.26 -4.29 105.19 109.44 1j8k n GLY 7 Ca 0.00 -0.28 -0.24 0.00 0.00 0.00 0.00 46.02 45.50 1j8k n GLY 7 CO 0.00 0.00 0.00 0.48 0.00 0.00 0.00 173.32 173.80 1j8k s LEU 8 N -1.69 3.66 0.32 0.99 0.05 -1.26 -3.48 118.68 117.27 1j8k s LEU 8 Ca 0.00 0.41 0.03 0.00 0.05 0.00 0.00 54.13 54.62 1j8k s LEU 8 Cb 0.00 -3.29 -0.04 0.00 -2.05 0.00 0.00 46.19 40.81 1j8k s LEU 8 CO 0.00 -0.66 0.13 0.00 -0.55 0.00 0.00 176.35 175.26 1j8k s ALA 9 N -2.58 2.20 0.05 1.48 0.00 0.59 -4.94 121.76 118.55 1j8k s ALA 9 Ca 0.47 -1.71 0.05 0.00 0.00 0.00 0.00 51.96 50.77 1j8k s ALA 9 Cb -0.10 0.97 -0.02 0.00 0.00 0.00 0.00 23.12 23.96 1j8k s ALA 9 CO 0.39 -0.43 -0.15 -0.06 0.00 0.00 0.00 175.76 175.51 1j8k s PHE 10 N -3.49 1.28 -0.02 0.00 0.08 -1.26 -0.34 117.98 114.22 1j8k s PHE 10 Ca 0.34 -0.38 -0.05 0.00 0.12 0.00 0.00 56.93 56.96 1j8k s PHE 10 Cb 0.06 -0.75 -0.02 0.00 -0.57 0.00 0.00 43.02 41.74 1j8k s PHE 10 CO 0.16 0.05 -0.10 2.41 -0.10 0.00 0.00 175.22 177.64 1j8k n THR 11 N 1.76 0.85 -4.12 0.64 -1.04 0.43 -4.89 114.28 107.92 1j8k n THR 11 Ca -0.19 0.27 -0.15 0.00 -2.04 0.00 0.00 64.05 61.94 1j8k n THR 11 Cb 0.54 -1.67 -0.12 0.00 -1.82 0.00 0.00 70.33 67.26 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 -5.43 0.87 0.08 8.00 1.11 -1.18 -4.93 116.67 115.19 1j8k s ASP 12 Ca -0.08 -0.41 0.08 0.00 0.18 0.00 0.00 52.55 52.32 1j8k s ASP 12 Cb 0.01 -0.01 -0.03 0.00 1.07 0.00 0.00 42.92 43.96 1j8k s ASP 12 CO 0.12 -0.10 -0.20 0.54 1.18 0.00 0.00 175.17 176.71 1j8k s VAL 13 N -0.95 1.66 -0.15 -1.27 0.11 -1.26 0.47 120.40 119.01 1j8k s VAL 13 Ca -0.05 -1.43 -0.30 0.00 -2.93 0.00 0.00 61.98 57.27 1j8k s VAL 13 Cb -0.07 -1.49 0.11 0.00 -1.53 0.00 0.00 36.38 33.40 1j8k s VAL 13 CO 0.00 0.00 0.93 -0.62 -3.33 0.00 0.00 175.10 172.08 1j8k s ASP 14 N -1.69 -0.45 0.42 3.54 2.15 0.69 -4.74 116.67 116.60 1j8k s ASP 14 Ca 0.06 0.54 0.25 0.00 0.43 0.00 0.00 52.55 53.84 1j8k s ASP 14 Cb -0.10 0.44 1.30 0.00 -0.30 0.00 0.00 42.92 44.26 1j8k s ASP 14 CO 0.03 -0.37 1.68 1.62 -0.17 0.00 0.00 175.17 177.96 1j8k h VAL 15 N 2.80 0.28 0.00 1.11 3.04 -1.79 -1.27 116.25 120.41 1j8k h VAL 15 Ca -0.21 -0.07 -0.02 0.00 -1.01 0.00 0.00 66.70 65.38 1j8k h VAL 15 Cb 1.16 0.06 -0.05 0.00 -2.01 0.00 0.00 31.29 30.44 1j8k h VAL 15 CO 0.30 0.04 -0.40 -0.90 -1.01 0.00 0.00 177.57 175.59 1j8k n ASP 16 N -4.68 1.10 -3.51 3.17 5.68 -1.26 -3.78 116.55 113.27 1j8k n ASP 16 Ca 0.32 -2.56 -0.08 0.00 -0.50 0.00 0.00 54.79 51.97 1j8k n ASP 16 Cb 1.21 -0.32 -0.08 0.00 -1.14 0.00 0.00 41.12 40.78 1j8k n ASP 16 CO 0.00 0.00 0.00 -0.55 -1.33 0.00 0.00 177.20 175.32 1j8k s SER 17 N -2.00 -0.18 0.00 -1.12 0.15 -0.48 0.22 113.70 110.30 1j8k s SER 17 Ca 0.19 0.72 -0.08 0.00 0.70 0.00 0.00 55.95 57.48 1j8k s SER 17 Cb 0.18 1.35 0.00 0.00 -1.71 0.00 0.00 66.02 65.85 1j8k s SER 17 CO -0.02 -0.26 0.15 -0.63 1.20 0.00 0.00 173.24 173.68 1j8k s ILE 18 N 2.61 0.08 -0.07 6.45 1.01 -0.25 0.25 121.20 131.29 1j8k s ILE 18 Ca 0.05 -0.67 -0.00 0.00 0.00 0.00 0.00 60.65 60.03 1j8k s ILE 18 Cb -0.13 -0.45 0.03 0.00 0.01 0.00 0.00 42.46 41.91 1j8k s ILE 18 CO -0.15 -0.37 -0.03 -0.54 0.00 0.00 0.00 174.94 173.86 1j8k s LYS 19 N -1.37 0.90 0.23 2.79 1.02 0.18 0.13 119.74 123.62 1j8k s LYS 19 Ca -0.15 -0.04 0.08 0.00 0.02 0.00 0.00 55.97 55.89 1j8k s LYS 19 Cb -0.07 -1.09 -0.05 0.00 -0.52 0.00 0.00 37.83 36.09 1j8k s LYS 19 CO 0.02 -0.23 -0.13 0.96 -0.92 0.00 0.00 175.35 175.04 1j8k s ILE 20 N 1.63 1.83 -0.12 2.17 -4.36 -0.95 0.16 121.20 121.57 1j8k s ILE 20 Ca 0.01 -2.22 -0.02 0.00 -0.26 0.00 0.00 60.65 58.16 1j8k s ILE 20 Cb -0.13 -2.17 0.04 0.00 1.25 0.00 0.00 42.46 41.44 1j8k s ILE 20 CO -0.04 -0.50 -0.01 0.00 0.24 0.00 0.00 174.94 174.63 1j8k s ALA 21 N -2.91 0.95 0.32 2.27 0.00 0.54 -1.70 121.76 121.22 1j8k s ALA 21 Ca 0.25 -0.41 0.06 0.00 0.00 0.00 0.00 51.96 51.87 1j8k s ALA 21 Cb -0.00 -0.92 -0.02 0.00 0.00 0.00 0.00 23.12 22.18 1j8k s ALA 21 CO 0.09 -0.67 0.41 1.67 0.00 0.00 0.00 175.76 177.26 1j8k s TRP 22 N 1.87 3.13 0.63 0.00 -2.14 -0.42 0.22 118.94 122.24 1j8k s TRP 22 Ca 0.03 -0.20 -0.17 0.00 2.66 0.00 0.00 56.10 58.42 1j8k s TRP 22 Cb -0.14 -1.87 -0.01 0.00 -3.10 0.00 0.00 33.47 28.35 1j8k s TRP 22 CO -0.07 0.12 1.16 -2.00 -2.66 0.00 0.00 176.95 173.50 1j8k s GLU 23 N -4.10 2.81 0.94 3.25 2.56 -1.23 -4.71 118.70 118.22 1j8k s GLU 23 Ca 0.42 1.64 -0.12 0.00 0.00 0.00 0.00 54.97 56.91 1j8k s GLU 23 Cb -0.09 -1.93 0.15 0.00 2.00 0.00 0.00 34.13 34.27 1j8k s GLU 23 CO 0.30 -1.29 1.09 -1.54 -0.56 0.00 0.00 175.26 173.26 1j8k s SER 24 N -2.02 3.05 0.72 -1.70 1.04 -1.26 -4.79 113.70 108.73 1j8k s SER 24 Ca 0.73 1.54 -0.11 0.00 0.48 0.00 0.00 55.95 58.58 1j8k s SER 24 Cb -0.26 -2.20 0.02 0.00 0.10 0.00 0.00 66.02 63.68 1j8k s SER 24 CO 0.37 -2.91 1.07 -2.16 0.98 0.00 0.00 173.24 170.59 1j8k s PRO 25 N -4.85 2.71 -0.25 4.02 0.04 -1.26 -4.87 135.00 130.54 1j8k s PRO 25 Ca 0.64 1.05 -0.16 0.00 0.04 0.00 0.00 61.00 62.57 1j8k s PRO 25 Cb -0.19 -1.96 -0.15 0.00 0.04 0.00 0.00 34.50 32.24 1j8k s PRO 25 CO 0.58 -1.28 -0.12 1.04 0.04 0.00 0.00 177.00 177.26 1j8k n GLN 26 N -3.21 0.59 0.00 4.56 1.13 -1.26 -4.96 117.38 114.23 1j8k n GLN 26 Ca 0.08 0.38 0.00 0.00 -1.94 0.00 0.00 57.00 55.52 1j8k n GLN 26 Cb 0.53 -1.60 0.00 0.00 0.11 0.00 0.00 30.24 29.29 1j8k n GLN 26 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1j8k n GLY 27 N 1.37 0.12 2.79 1.08 0.00 -1.26 -5.04 105.19 104.24 1j8k n GLY 27 Ca -0.45 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.31 1j8k n GLY 27 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1j8k s GLN 28 N 1.44 0.85 -0.44 1.61 0.74 -1.26 -5.10 119.66 117.50 1j8k s GLN 28 Ca 0.00 -0.24 -0.21 0.00 0.05 0.00 0.00 55.36 54.96 1j8k s GLN 28 Cb 0.00 -1.66 0.02 0.00 1.10 0.00 0.00 33.01 32.48 1j8k s GLN 28 CO 0.00 -0.46 0.65 0.08 -0.55 0.00 0.00 175.29 175.01 1j8k s VAL 29 N 1.84 4.82 -0.55 1.34 1.01 -1.26 -4.59 120.40 123.01 1j8k s VAL 29 Ca 0.02 0.11 0.26 0.00 0.00 0.00 0.00 61.98 62.37 1j8k s VAL 29 Cb -0.15 -4.21 0.28 0.00 0.00 0.00 0.00 36.38 32.31 1j8k s VAL 29 CO -0.07 -0.60 1.76 -1.28 0.00 0.00 0.00 175.10 174.90 1j8k h SER 30 N 8.88 0.00 -3.73 3.32 0.87 -1.72 -3.46 113.55 117.71 1j8k h SER 30 Ca -0.25 0.00 0.14 0.00 -1.23 0.00 0.00 61.79 60.45 1j8k h SER 30 Cb 1.10 0.00 -0.25 0.00 -0.44 0.00 0.00 62.40 62.81 1j8k h SER 30 CO 0.90 0.00 0.70 -0.60 -0.53 0.00 0.00 176.83 177.30 1j8k s ARG 31 N -3.24 0.39 -0.40 2.24 3.52 -1.26 -4.88 118.95 115.32 1j8k s ARG 31 Ca 0.07 0.10 0.04 0.00 -0.13 0.00 0.00 55.73 55.81 1j8k s ARG 31 Cb 0.10 0.18 0.11 0.00 -1.56 0.00 0.00 34.95 33.79 1j8k s ARG 31 CO 0.52 -0.12 0.12 -0.47 -0.81 0.00 0.00 175.30 174.54 1j8k s TYR 32 N -1.07 3.52 -0.47 5.12 5.04 -1.26 0.14 117.35 128.38 1j8k s TYR 32 Ca 0.02 -3.04 -0.28 0.00 -2.44 0.00 0.00 57.07 51.33 1j8k s TYR 32 Cb -0.01 -2.87 -0.01 0.00 0.35 0.00 0.00 41.96 39.42 1j8k s TYR 32 CO -0.02 -0.88 1.76 0.50 -1.34 0.00 0.00 175.55 175.57 1j8k s ARG 33 N 0.50 3.06 -0.82 4.97 3.52 -0.25 -4.58 118.95 125.35 1j8k s ARG 33 Ca 0.13 0.97 -0.21 0.00 -0.13 0.00 0.00 55.73 56.49 1j8k s ARG 33 Cb -0.21 -4.25 0.10 0.00 -1.56 0.00 0.00 34.95 29.02 1j8k s ARG 33 CO -0.05 -2.20 1.08 0.08 -0.81 0.00 0.00 175.30 173.40 1j8k s VAL 34 N 7.59 4.50 -0.08 7.11 1.01 -1.08 -2.25 120.40 137.20 1j8k s VAL 34 Ca 0.71 -1.01 -0.09 0.00 0.00 0.00 0.00 61.98 61.59 1j8k s VAL 34 Cb -0.17 -4.76 -0.04 0.00 0.00 0.00 0.00 36.38 31.41 1j8k s VAL 34 CO 0.28 -1.52 0.22 0.42 0.00 0.00 0.00 175.10 174.49 1j8k s THR 35 N 3.43 5.37 -0.04 3.92 -4.23 -0.90 -0.03 115.64 123.17 1j8k s THR 35 Ca 0.29 0.36 0.00 0.00 -1.18 0.00 0.00 61.69 61.16 1j8k s THR 35 Cb -0.10 -3.49 0.03 0.00 1.34 0.00 0.00 72.50 70.28 1j8k s THR 35 CO -0.01 0.59 -0.01 -0.72 -0.54 0.00 0.00 174.62 173.93 1j8k s TYR 36 N -1.06 0.43 0.31 3.99 1.13 -0.89 0.25 117.35 121.51 1j8k s TYR 36 Ca 0.18 -0.05 0.06 0.00 -1.41 0.00 0.00 57.07 55.86 1j8k s TYR 36 Cb -0.13 -0.51 -0.06 0.00 -1.10 0.00 0.00 41.96 40.16 1j8k s TYR 36 CO 0.07 -0.17 -0.03 -1.54 -2.51 0.00 0.00 175.55 171.38 1j8k s SER 37 N 1.16 2.92 0.04 -0.18 1.04 0.10 -1.63 113.70 117.15 1j8k s SER 37 Ca -0.08 -1.25 -0.07 0.00 0.48 0.00 0.00 55.95 55.03 1j8k s SER 37 Cb -0.13 -0.20 -0.01 0.00 0.10 0.00 0.00 66.02 65.78 1j8k s SER 37 CO -0.02 -0.40 0.12 -0.55 0.98 0.00 0.00 173.24 173.38 1j8k s SER 38 N -3.50 0.14 -0.17 7.02 0.15 -0.17 -1.79 113.70 115.39 1j8k s SER 38 Ca 0.32 -0.50 -0.04 0.00 0.70 0.00 0.00 55.95 56.43 1j8k s SER 38 Cb 0.05 0.25 -0.16 0.00 -1.71 0.00 0.00 66.02 64.45 1j8k s SER 38 CO 0.14 -0.53 2.57 -0.81 1.20 0.00 0.00 173.24 175.81 1j8k n PRO 39 N 0.73 1.52 0.00 5.44 -0.04 -1.26 -3.54 135.00 137.85 1j8k n PRO 39 Ca -0.19 -0.82 0.00 0.00 -0.04 0.00 0.00 63.50 62.45 1j8k n PRO 39 Cb 0.59 -1.94 0.00 0.00 -0.04 0.00 0.00 33.50 32.10 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 2.87 0.00 -0.15 0.54 -0.58 -1.26 -4.97 120.64 117.09 1j8k n GLU 40 Ca 0.33 0.00 -0.03 0.00 -0.42 0.00 0.00 57.16 57.04 1j8k n GLU 40 Cb 0.55 0.00 0.05 0.00 -0.57 0.00 0.00 31.44 31.47 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 -0.20 -1.01 1.62 3.58 -1.99 -3.48 116.42 114.95 1j8k h ASP 41 Ca 0.00 0.11 0.00 0.00 0.42 0.00 0.00 57.03 57.56 1j8k h ASP 41 Cb 0.00 0.20 0.00 0.00 1.72 0.00 0.00 39.33 41.25 1j8k h ASP 41 CO 0.00 -0.06 0.00 0.61 -2.88 0.00 0.00 179.24 176.91 1j8k n GLY 42 N -1.30 0.60 3.47 -0.78 0.00 -1.23 -4.97 105.19 100.98 1j8k n GLY 42 Ca 0.05 -2.20 -0.22 0.00 0.00 0.00 0.00 46.02 43.65 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 -0.68 1.42 0.11 -0.61 2.07 -1.26 -1.00 121.20 121.25 1j8k s ILE 43 Ca 0.00 -2.03 -0.04 0.00 -1.41 0.00 0.00 60.65 57.18 1j8k s ILE 43 Cb 0.00 -2.75 0.02 0.00 0.13 0.00 0.00 42.46 39.85 1j8k s ILE 43 CO 0.00 -0.07 0.21 1.41 -1.91 0.00 0.00 174.94 174.58 1j8k n HIS 44 N -0.71 -1.34 -3.68 3.50 8.25 -0.65 -4.96 115.22 115.62 1j8k n HIS 44 Ca -0.03 -0.50 -0.15 0.00 -0.26 0.00 0.00 57.72 56.78 1j8k n HIS 44 Cb 0.66 0.24 -0.08 0.00 1.12 0.00 0.00 29.99 31.94 1j8k n HIS 44 CO 0.00 0.00 0.00 -1.83 0.64 0.00 0.00 176.34 175.15 1j8k s GLU 45 N -2.03 0.80 -0.01 -0.41 -1.05 -1.26 -2.09 118.70 112.65 1j8k s GLU 45 Ca 0.04 -0.08 0.02 0.00 -0.15 0.00 0.00 54.97 54.80 1j8k s GLU 45 Cb -0.01 0.36 -0.03 0.00 -0.44 0.00 0.00 34.13 34.01 1j8k s GLU 45 CO 0.03 -0.24 -0.03 -1.17 0.95 0.00 0.00 175.26 174.80 1j8k s LEU 46 N -1.36 3.35 -0.01 1.83 2.96 0.96 -4.89 118.68 121.53 1j8k s LEU 46 Ca -0.12 -0.05 0.21 0.00 -0.22 0.00 0.00 54.13 53.95 1j8k s LEU 46 Cb -0.03 -1.89 -0.25 0.00 0.50 0.00 0.00 46.19 44.51 1j8k s LEU 46 CO 0.05 0.30 0.79 0.49 -1.32 0.00 0.00 176.35 176.66 1j8k n PHE 47 N 1.60 0.00 -2.16 5.38 3.01 -1.26 -2.64 117.46 121.39 1j8k n PHE 47 Ca -0.16 0.00 -0.31 0.00 1.01 0.00 0.00 57.45 57.99 1j8k n PHE 47 Cb 0.53 -0.12 -0.04 0.00 -0.01 0.00 0.00 39.48 39.83 1j8k n PHE 47 CO 0.00 0.00 0.00 -1.25 1.01 0.00 0.00 176.76 176.52 1j8k s PRO 48 N -3.11 2.78 1.02 -1.08 0.04 -1.26 -4.80 135.00 128.59 1j8k s PRO 48 Ca 0.04 -0.32 -0.15 0.00 0.04 0.00 0.00 61.00 60.60 1j8k s PRO 48 Cb 0.15 -4.99 0.20 0.00 0.04 0.00 0.00 34.50 29.90 1j8k s PRO 48 CO 0.87 -3.03 1.17 0.00 0.04 0.00 0.00 177.00 176.05 1j8k s ALA 49 N 8.83 1.45 1.11 8.56 0.00 -1.26 -4.89 121.76 135.56 1j8k s ALA 49 Ca 0.64 -0.80 -0.15 0.00 0.00 0.00 0.00 51.96 51.66 1j8k s ALA 49 Cb -0.06 -2.94 0.21 0.00 0.00 0.00 0.00 23.12 20.33 1j8k s ALA 49 CO 0.01 -2.76 0.92 -0.35 0.00 0.00 0.00 175.76 173.57 1j8k n PRO 50 N -4.10 -1.98 0.00 0.00 -0.04 -1.26 -4.96 135.00 122.65 1j8k n PRO 50 Ca 0.10 -1.44 0.00 0.00 -0.04 0.00 0.00 63.50 62.12 1j8k n PRO 50 Cb 0.59 -1.18 0.00 0.00 -0.04 0.00 0.00 33.50 32.88 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 -4.12 0.12 0.00 3.54 -0.08 -1.26 -5.02 116.55 109.73 1j8k n ASP 51 Ca 0.12 -0.48 0.00 0.00 -1.51 0.00 0.00 54.79 52.92 1j8k n ASP 51 Cb 0.45 0.63 0.00 0.00 2.34 0.00 0.00 41.12 44.54 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 0.63 2.85 0.79 0.27 0.00 -1.26 -4.87 105.19 103.60 1j8k n GLY 52 Ca 0.00 -0.48 0.09 0.00 0.00 0.00 0.00 46.02 45.64 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 2.01 -3.70 1.61 1.02 -1.26 -4.83 120.64 115.50 1j8k n GLU 53 Ca 0.00 -1.55 -0.37 0.00 -0.02 0.00 0.00 57.16 55.22 1j8k n GLU 53 Cb 0.00 -1.40 -0.12 0.00 -0.02 0.00 0.00 31.44 29.90 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 -1.57 3.81 0.00 3.49 2.02 -1.26 -4.92 118.70 120.28 1j8k s GLU 54 Ca 0.33 -0.40 0.00 0.00 0.02 0.00 0.00 54.97 54.92 1j8k s GLU 54 Cb 0.18 -3.47 0.00 0.00 0.10 0.00 0.00 34.13 30.94 1j8k s GLU 54 CO 0.25 -0.15 0.70 -0.25 0.02 0.00 0.00 175.26 175.83 1j8k n ASP 55 N 4.88 1.18 -4.42 -0.19 8.00 -1.26 -4.57 116.55 120.16 1j8k n ASP 55 Ca -0.15 -1.49 -0.23 0.00 0.71 0.00 0.00 54.79 53.63 1j8k n ASP 55 Cb 0.52 0.00 -0.10 0.00 -0.02 0.00 0.00 41.12 41.52 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 -0.49 1.14 0.17 -3.53 -4.23 -1.26 -1.30 115.64 106.15 1j8k s THR 56 Ca 0.00 -2.00 -0.20 0.00 -1.18 0.00 0.00 61.69 58.31 1j8k s THR 56 Cb 0.00 -2.72 0.05 0.00 1.34 0.00 0.00 72.50 71.17 1j8k s THR 56 CO 0.00 0.00 0.55 0.00 -0.54 0.00 0.00 174.62 174.63 1j8k s ALA 57 N -3.24 -1.26 -0.55 3.99 0.00 -0.69 -4.99 121.76 115.02 1j8k s ALA 57 Ca 0.33 0.13 -0.07 0.00 0.00 0.00 0.00 51.96 52.35 1j8k s ALA 57 Cb 0.08 0.83 0.14 0.00 0.00 0.00 0.00 23.12 24.17 1j8k s ALA 57 CO 0.15 -0.77 0.41 -1.83 0.00 0.00 0.00 175.76 173.72 1j8k s GLU 58 N -3.81 2.59 -1.34 0.00 -1.05 -1.26 -2.25 118.70 111.59 1j8k s GLU 58 Ca 0.04 -2.05 -0.16 0.00 -0.15 0.00 0.00 54.97 52.64 1j8k s GLU 58 Cb -0.01 -3.90 0.03 0.00 -0.44 0.00 0.00 34.13 29.81 1j8k s GLU 58 CO -0.09 -1.19 2.02 1.28 0.95 0.00 0.00 175.26 178.24 1j8k n LEU 59 N 4.40 5.80 -4.80 1.83 4.77 0.36 -4.87 117.00 124.49 1j8k n LEU 59 Ca -0.01 -3.92 -0.24 0.00 -0.03 0.00 0.00 56.01 51.82 1j8k n LEU 59 Cb 0.41 -1.65 -0.05 0.00 -2.33 0.00 0.00 43.42 39.80 1j8k n LEU 59 CO 0.38 0.52 -0.20 -1.10 -1.33 0.00 0.00 177.39 175.66 1j8k s GLN 60 N 3.86 2.86 0.00 3.23 -0.21 -1.25 -1.09 119.66 127.06 1j8k s GLN 60 Ca 0.51 -1.00 0.00 0.00 0.02 0.00 0.00 55.36 54.89 1j8k s GLN 60 Cb 0.10 -2.57 0.00 0.00 1.00 0.00 0.00 33.01 31.54 1j8k s GLN 60 CO -0.00 0.44 0.00 0.41 -2.12 0.00 0.00 175.29 174.01 1j8k n GLY 61 N -0.78 1.34 3.90 3.09 0.00 0.60 -4.89 105.19 108.46 1j8k n GLY 61 Ca -0.08 -0.28 -0.28 0.00 0.00 0.00 0.00 46.02 45.37 1j8k n GLY 61 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1j8k s LEU 62 N 0.00 2.71 -0.15 0.99 1.43 -1.21 -4.98 118.68 117.47 1j8k s LEU 62 Ca 0.00 0.79 -0.05 0.00 -1.03 0.00 0.00 54.13 53.84 1j8k s LEU 62 Cb 0.00 -3.41 -0.07 0.00 0.03 0.00 0.00 46.19 42.74 1j8k s LEU 62 CO 0.00 -1.65 -0.18 -1.14 0.23 0.00 0.00 176.35 173.61 1j8k n ARG 63 N -3.11 0.34 -1.89 1.70 3.00 -1.25 -4.20 116.66 111.25 1j8k n ARG 63 Ca 0.07 0.13 -0.29 0.00 -0.00 0.00 0.00 57.85 57.76 1j8k n ARG 63 Cb 0.60 -1.11 0.12 0.00 0.00 0.00 0.00 32.46 32.06 1j8k n ARG 63 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.63 176.38 1j8k s PRO 64 N -2.28 1.58 -0.37 -0.14 0.04 -1.26 -4.89 135.00 127.68 1j8k s PRO 64 Ca -0.21 -0.02 0.14 0.00 0.04 0.00 0.00 61.00 60.95 1j8k s PRO 64 Cb 0.07 -1.92 0.40 0.00 0.04 0.00 0.00 34.50 33.10 1j8k s PRO 64 CO 0.29 -1.84 0.87 0.41 0.04 0.00 0.00 177.00 176.77 1j8k n GLY 65 N -3.39 2.98 0.01 0.56 0.00 -1.25 -4.57 105.19 99.53 1j8k n GLY 65 Ca 0.10 -1.66 -0.00 0.00 0.00 0.00 0.00 46.02 44.46 1j8k n GLY 65 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1j8k n SER 66 N 0.05 -0.00 -4.53 1.61 7.64 -1.00 -4.39 113.62 113.00 1j8k n SER 66 Ca 0.19 -1.01 -0.28 0.00 1.01 0.00 0.00 58.87 58.79 1j8k n SER 66 Cb 0.71 0.01 -0.13 0.00 -1.01 0.00 0.00 64.21 63.79 1j8k n SER 66 CO 0.00 0.00 0.00 1.21 -3.01 0.00 0.00 175.04 173.24 1j8k n GLU 67 N -0.00 0.37 -2.82 1.43 2.13 -1.25 -2.27 120.64 118.23 1j8k n GLU 67 Ca 0.00 -0.21 -0.41 0.00 0.66 0.00 0.00 57.16 57.19 1j8k n GLU 67 Cb 0.00 -2.34 -0.04 0.00 0.27 0.00 0.00 31.44 29.34 1j8k n GLU 67 CO 0.00 0.00 0.00 -0.47 -0.41 0.00 0.00 177.13 176.25 1j8k s TYR 68 N 8.68 3.53 -0.68 4.31 5.04 0.18 -4.72 117.35 133.69 1j8k s TYR 68 Ca 1.16 1.44 -0.16 0.00 -2.44 0.00 0.00 57.07 57.07 1j8k s TYR 68 Cb -0.63 -3.05 0.15 0.00 0.35 0.00 0.00 41.96 38.79 1j8k s TYR 68 CO 0.36 -0.13 0.69 0.95 -1.34 0.00 0.00 175.55 176.09 1j8k s THR 69 N 1.62 5.20 0.28 4.34 -4.23 -0.74 -2.11 115.64 120.00 1j8k s THR 69 Ca 0.44 -1.70 -0.15 0.00 -1.18 0.00 0.00 61.69 59.10 1j8k s THR 69 Cb -0.18 -4.46 -0.08 0.00 1.34 0.00 0.00 72.50 69.11 1j8k s THR 69 CO 0.18 -1.04 0.70 -0.69 -0.54 0.00 0.00 174.62 173.23 1j8k s VAL 70 N 1.49 4.70 -0.45 2.29 1.01 -1.02 -0.72 120.40 127.70 1j8k s VAL 70 Ca 0.13 0.94 0.02 0.00 0.00 0.00 0.00 61.98 63.08 1j8k s VAL 70 Cb -0.20 -3.67 0.13 0.00 0.00 0.00 0.00 36.38 32.65 1j8k s VAL 70 CO -0.01 -0.06 0.24 -0.55 0.00 0.00 0.00 175.10 174.71 1j8k s SER 71 N -2.13 3.82 0.03 3.32 0.15 0.70 0.81 113.70 120.41 1j8k s SER 71 Ca 0.50 -2.69 -0.30 0.00 0.70 0.00 0.00 55.95 54.16 1j8k s SER 71 Cb -0.12 -1.18 -0.04 0.00 -1.71 0.00 0.00 66.02 62.97 1j8k s SER 71 CO 0.19 -0.26 1.11 -0.69 1.20 0.00 0.00 173.24 174.79 1j8k s VAL 72 N 0.24 4.38 -0.04 4.45 1.01 -0.17 -2.11 120.40 128.14 1j8k s VAL 72 Ca 0.17 1.70 0.00 0.00 0.00 0.00 0.00 61.98 63.86 1j8k s VAL 72 Cb -0.25 -4.09 0.03 0.00 0.00 0.00 0.00 36.38 32.07 1j8k s VAL 72 CO -0.00 0.12 -0.01 -0.69 0.00 0.00 0.00 175.10 174.52 1j8k s VAL 73 N 1.13 0.30 0.46 2.92 1.01 -0.95 0.15 120.40 125.42 1j8k s VAL 73 Ca 0.56 0.06 -0.08 0.00 0.00 0.00 0.00 61.98 62.51 1j8k s VAL 73 Cb -0.26 -0.40 -0.05 0.00 0.00 0.00 0.00 36.38 35.68 1j8k s VAL 73 CO 0.28 0.19 0.81 0.00 0.00 0.00 0.00 175.10 176.38 1j8k s ALA 74 N 1.26 3.34 0.00 5.51 0.00 -1.26 -1.09 121.76 129.52 1j8k s ALA 74 Ca -0.06 -0.31 0.00 0.00 0.00 0.00 0.00 51.96 51.58 1j8k s ALA 74 Cb -0.13 -2.70 0.00 0.00 0.00 0.00 0.00 23.12 20.28 1j8k s ALA 74 CO -0.02 -0.24 0.00 1.28 0.00 0.00 0.00 175.76 176.78 1j8k n LEU 75 N -1.89 0.00 -3.84 0.00 4.77 0.12 -3.87 117.00 112.29 1j8k n LEU 75 Ca 0.02 0.00 -0.09 0.00 -0.03 0.00 0.00 56.01 55.91 1j8k n LEU 75 Cb 0.54 0.00 0.02 0.00 -2.33 0.00 0.00 43.42 41.65 1j8k n LEU 75 CO 0.51 0.00 0.49 -2.28 -1.33 0.00 0.00 177.39 174.78 1j8k s HIS 76 N -1.35 0.19 0.46 -1.77 5.65 -1.26 -2.35 115.29 114.85 1j8k s HIS 76 Ca 0.00 -0.81 0.41 0.00 0.25 0.00 0.00 55.06 54.91 1j8k s HIS 76 Cb 0.00 0.74 1.43 0.00 -1.18 0.00 0.00 32.58 33.57 1j8k s HIS 76 CO 0.00 -1.51 1.29 -0.25 -0.65 0.00 0.00 174.74 173.62 1j8k n ASP 77 N -1.35 0.01 -2.68 9.88 8.00 -1.26 -3.14 116.55 126.00 1j8k n ASP 77 Ca -0.07 0.83 -0.05 0.00 0.71 0.00 0.00 54.79 56.21 1j8k n ASP 77 Cb 0.60 -0.42 0.10 0.00 -0.02 0.00 0.00 41.12 41.38 1j8k n ASP 77 CO 0.00 0.00 0.00 -0.90 -0.39 0.00 0.00 177.20 175.91 1j8k n ASP 78 N -3.61 -1.56 -0.44 -2.24 5.68 -1.26 -5.10 116.55 108.01 1j8k n ASP 78 Ca 0.37 -2.28 0.00 0.00 -0.50 0.00 0.00 54.79 52.37 1j8k n ASP 78 Cb 1.66 1.25 0.00 0.00 -1.14 0.00 0.00 41.12 42.89 1j8k n ASP 78 CO 0.00 0.00 0.00 0.80 -1.33 0.00 0.00 177.20 176.67 1j8k n MET 79 N 0.75 0.00 0.00 0.11 1.56 -1.19 -5.13 117.12 113.22 1j8k n MET 79 Ca -0.01 0.00 0.00 0.00 -0.27 0.00 0.00 57.70 57.42 1j8k n MET 79 Cb 0.73 0.00 0.00 0.00 2.15 0.00 0.00 33.22 36.10 1j8k n MET 79 CO 0.00 0.00 0.00 -0.85 -0.73 0.00 0.00 175.97 174.39 1j8k n GLU 80 N 0.00 0.00 -1.25 2.12 0.00 -1.26 -4.35 120.64 115.90 1j8k n GLU 80 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 57.16 56.86 1j8k n GLU 80 Cb 0.00 0.00 0.21 0.00 0.00 0.00 0.00 31.44 31.65 1j8k n GLU 80 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.13 175.59 1j8k s SER 81 N 0.00 1.84 0.19 -1.84 1.04 -1.25 -4.90 113.70 108.78 1j8k s SER 81 Ca 0.00 0.75 -0.31 0.00 0.48 0.00 0.00 55.95 56.88 1j8k s SER 81 Cb 0.00 -1.11 -0.16 0.00 0.10 0.00 0.00 66.02 64.85 1j8k s SER 81 CO 0.00 -3.57 0.91 0.00 0.98 0.00 0.00 173.24 171.56 1j8k n GLN 82 N -4.41 0.72 -2.66 4.02 3.00 -1.26 -4.77 117.38 112.04 1j8k n GLN 82 Ca 0.11 0.26 -0.41 0.00 -0.01 0.00 0.00 57.00 56.94 1j8k n GLN 82 Cb 0.59 -1.56 -0.04 0.00 0.00 0.00 0.00 30.24 29.22 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 -0.84 4.65 -0.73 -1.09 0.04 -1.26 -4.76 135.00 131.00 1j8k s PRO 83 Ca 0.68 1.54 -0.21 0.00 0.04 0.00 0.00 61.00 63.05 1j8k s PRO 83 Cb -0.88 -3.35 0.09 0.00 0.04 0.00 0.00 34.50 30.39 1j8k s PRO 83 CO 0.56 0.14 0.99 -1.17 0.04 0.00 0.00 177.00 177.56 1j8k s LEU 84 N 0.01 4.62 1.17 -3.56 2.96 0.40 -4.84 118.68 119.45 1j8k s LEU 84 Ca 0.48 -1.30 -0.13 0.00 -0.22 0.00 0.00 54.13 52.96 1j8k s LEU 84 Cb -0.25 -2.41 0.29 0.00 0.50 0.00 0.00 46.19 44.32 1j8k s LEU 84 CO 0.31 -1.32 1.03 -0.51 -1.32 0.00 0.00 176.35 174.54 1j8k s ILE 85 N 3.62 2.01 -0.46 6.68 1.10 -1.26 -1.00 121.20 131.89 1j8k s ILE 85 Ca 0.24 0.00 0.06 0.00 -0.51 0.00 0.00 60.65 60.44 1j8k s ILE 85 Cb -0.14 -2.08 0.19 0.00 0.15 0.00 0.00 42.46 40.58 1j8k s ILE 85 CO 0.04 -0.00 0.73 -0.83 -2.11 0.00 0.00 174.94 172.77 1j8k s GLY 86 N -2.55 -1.32 0.90 1.50 0.00 0.24 -4.77 107.32 101.33 1j8k s GLY 86 Ca 0.68 -0.02 -0.12 0.00 0.00 0.00 0.00 44.72 45.26 1j8k s GLY 86 CO 0.64 3.73 1.09 -1.08 0.00 0.00 0.00 173.10 177.49 1j8k s THR 87 N 1.32 2.61 -0.30 0.90 -1.32 -1.26 -2.44 115.64 115.16 1j8k s THR 87 Ca 0.23 0.20 -0.26 0.00 -1.21 0.00 0.00 61.69 60.65 1j8k s THR 87 Cb -0.01 -2.69 0.20 0.00 -1.51 0.00 0.00 72.50 68.49 1j8k s THR 87 CO -0.07 -0.26 1.46 -1.58 -2.21 0.00 0.00 174.62 171.96 1j8k s GLN 88 N -4.94 0.01 -0.28 7.08 2.00 -0.90 -4.91 119.66 117.73 1j8k s GLN 88 Ca 0.64 0.01 -0.26 0.00 -2.00 0.00 0.00 55.36 53.74 1j8k s GLN 88 Cb -0.18 0.01 0.01 0.00 0.80 0.00 0.00 33.01 33.64 1j8k s GLN 88 CO 0.57 -0.00 0.92 0.45 -0.50 0.00 0.00 175.29 176.73 1j8k s SER 89 N -0.32 6.87 -0.19 6.67 0.15 -1.26 0.50 113.70 126.11 1j8k s SER 89 Ca 0.08 1.01 -0.10 0.00 0.70 0.00 0.00 55.95 57.65 1j8k s SER 89 Cb -0.04 -2.48 -0.05 0.00 -1.71 0.00 0.00 66.02 61.75 1j8k s SER 89 CO -0.14 -0.67 0.13 -0.89 1.20 0.00 0.00 173.24 172.88 1j8k s THR 90 N 3.15 5.42 0.00 6.45 2.01 -0.96 -4.75 115.64 126.95 1j8k s THR 90 Ca 0.39 0.20 0.00 0.00 0.31 0.00 0.00 61.69 62.59 1j8k s THR 90 Cb -0.14 -3.47 0.00 0.00 0.01 0.00 0.00 72.50 68.90 1j8k s THR 90 CO 0.10 0.46 0.00 0.00 -0.69 0.00 0.00 174.62 174.49 1j8k n ALA 91 N 3.35 0.00 -2.30 7.40 0.00 -1.26 -2.38 120.51 125.32 1j8k n ALA 91 Ca -0.16 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.19 1j8k n ALA 91 Cb 0.52 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 19.88 1j8k n ALA 91 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.50 178.46 1j8k s ILE 92 N -0.88 0.12 -1.22 0.00 -0.00 -1.26 -3.18 121.20 114.78 1j8k s ILE 92 Ca 0.00 -1.70 -0.15 0.00 -0.00 0.00 0.00 60.65 58.79 1j8k s ILE 92 Cb 0.00 -1.81 0.13 0.00 -0.00 0.00 0.00 42.46 40.78 1j8k s ILE 92 CO 0.00 -0.57 1.52 -2.16 -0.00 0.00 0.00 174.94 173.73 1j8k s PRO 93 N -3.98 4.03 0.00 0.37 0.04 -1.26 -4.86 135.00 129.33 1j8k s PRO 93 Ca 0.17 -2.34 0.28 0.00 0.04 0.00 0.00 61.00 59.15 1j8k s PRO 93 Cb 0.06 -5.22 1.67 0.00 0.04 0.00 0.00 34.50 31.06 1j8k s PRO 93 CO -0.03 -1.94 2.01 0.00 0.04 0.00 0.00 177.00 177.09