#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 0.14 1.53 3.06 -1.26 -4.84 119.36 118.00 1j8k n ILE 2 Ca 0.00 -0.10 0.00 0.00 -2.50 0.00 0.00 62.75 60.15 1j8k n ILE 2 Cb 0.00 -0.37 0.18 0.00 0.54 0.00 0.00 39.64 39.99 1j8k n ILE 2 CO 0.00 0.00 0.00 -0.78 -2.50 0.00 0.00 176.55 173.27 1j8k h ASP 3 N -2.09 0.00 -4.27 9.51 1.82 -2.01 -3.49 116.42 115.89 1j8k h ASP 3 Ca -0.33 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.31 1j8k h ASP 3 Cb 0.98 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.99 1j8k h ASP 3 CO 0.21 0.58 -0.86 -1.14 -1.61 0.00 0.00 179.24 176.42 1j8k n ARG 4 N -3.64 -4.85 -1.28 0.28 0.63 -1.26 -4.99 116.66 101.55 1j8k n ARG 4 Ca -0.01 3.49 -0.21 0.00 -0.92 0.00 0.00 57.85 60.20 1j8k n ARG 4 Cb 0.62 -3.77 0.15 0.00 0.45 0.00 0.00 32.46 29.91 1j8k n ARG 4 CO 0.00 0.00 0.00 -0.35 -2.51 0.00 0.00 177.63 174.77 1j8k n PRO 5 N 1.00 -1.21 0.00 -0.14 -0.04 -1.26 -4.96 135.00 128.38 1j8k n PRO 5 Ca 0.00 -1.46 0.00 0.00 -0.04 0.00 0.00 63.50 62.00 1j8k n PRO 5 Cb 0.00 -1.03 0.00 0.00 -0.04 0.00 0.00 33.50 32.43 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 -3.20 0.00 -1.68 0.54 0.00 -1.26 -5.00 118.16 107.56 1j8k n LYS 6 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 58.31 58.43 1j8k n LYS 6 Cb 0.42 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.45 1j8k n LYS 6 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1j8k n GLY 7 N -0.30 0.49 3.76 3.14 0.00 -1.26 -4.64 105.19 106.38 1j8k n GLY 7 Ca 0.00 -0.41 -0.36 0.00 0.00 0.00 0.00 46.02 45.25 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 -1.59 3.76 0.55 0.99 0.05 -1.26 -4.53 118.68 116.66 1j8k s LEU 8 Ca 0.00 2.37 0.04 0.00 0.05 0.00 0.00 54.13 56.58 1j8k s LEU 8 Cb 0.00 -4.50 0.04 0.00 -2.05 0.00 0.00 46.19 39.67 1j8k s LEU 8 CO 0.00 -1.39 0.30 0.00 -0.55 0.00 0.00 176.35 174.71 1j8k s ALA 9 N -1.59 4.46 -0.15 1.48 0.00 0.78 -4.96 121.76 121.77 1j8k s ALA 9 Ca 0.73 -0.83 -0.02 0.00 0.00 0.00 0.00 51.96 51.85 1j8k s ALA 9 Cb -0.30 -0.52 0.05 0.00 0.00 0.00 0.00 23.12 22.34 1j8k s ALA 9 CO 0.33 -0.35 -0.00 -0.06 0.00 0.00 0.00 175.76 175.68 1j8k s PHE 10 N -2.84 1.19 0.09 0.00 0.40 -1.26 -1.68 117.98 113.88 1j8k s PHE 10 Ca 0.23 -0.78 -0.17 0.00 -0.60 0.00 0.00 56.93 55.62 1j8k s PHE 10 Cb -0.02 -1.08 -0.07 0.00 0.51 0.00 0.00 43.02 42.36 1j8k s PHE 10 CO 0.15 -0.54 1.50 1.15 0.70 0.00 0.00 175.22 178.18 1j8k h THR 11 N 6.42 1.27 -1.73 0.64 2.02 -1.42 -3.47 112.91 116.66 1j8k h THR 11 Ca -0.20 -1.05 0.03 0.00 0.77 0.00 0.00 66.41 65.96 1j8k h THR 11 Cb 1.12 1.38 -0.24 0.00 -1.74 0.00 0.00 68.15 68.67 1j8k h THR 11 CO 0.34 0.34 0.37 -0.62 0.37 0.00 0.00 175.52 176.31 1j8k s ASP 12 N -6.12 -0.53 0.05 4.18 2.15 -1.19 -4.96 116.67 110.26 1j8k s ASP 12 Ca -0.13 0.91 0.06 0.00 0.43 0.00 0.00 52.55 53.82 1j8k s ASP 12 Cb 0.08 0.88 -0.03 0.00 -0.30 0.00 0.00 42.92 43.55 1j8k s ASP 12 CO 0.77 -0.25 -0.14 0.54 -0.17 0.00 0.00 175.17 175.92 1j8k s VAL 13 N -0.11 3.09 -0.11 1.11 0.11 -1.26 -0.18 120.40 123.04 1j8k s VAL 13 Ca 0.00 -1.15 -0.20 0.00 -2.93 0.00 0.00 61.98 57.71 1j8k s VAL 13 Cb -0.04 -2.35 0.05 0.00 -1.53 0.00 0.00 36.38 32.51 1j8k s VAL 13 CO -0.02 0.28 0.49 -0.62 -3.33 0.00 0.00 175.10 171.91 1j8k s ASP 14 N -1.65 -0.47 0.50 3.54 -1.08 0.33 -4.78 116.67 113.06 1j8k s ASP 14 Ca 0.17 0.71 0.34 0.00 -0.52 0.00 0.00 52.55 53.24 1j8k s ASP 14 Cb -0.11 0.74 1.46 0.00 -1.46 0.00 0.00 42.92 43.55 1j8k s ASP 14 CO 0.08 -0.34 1.73 1.62 0.52 0.00 0.00 175.17 178.78 1j8k h VAL 15 N 3.92 0.32 -0.22 1.11 3.04 -1.83 -1.19 116.25 121.40 1j8k h VAL 15 Ca -0.28 -0.03 -0.21 0.00 -1.01 0.00 0.00 66.70 65.16 1j8k h VAL 15 Cb 1.17 0.21 -0.33 0.00 -2.01 0.00 0.00 31.29 30.33 1j8k h VAL 15 CO 0.29 0.02 -0.94 -0.90 -1.01 0.00 0.00 177.57 175.03 1j8k n ASP 16 N -4.33 1.78 -3.26 3.17 5.68 -1.26 -3.86 116.55 114.47 1j8k n ASP 16 Ca 0.30 -2.57 0.04 0.00 -0.50 0.00 0.00 54.79 52.06 1j8k n ASP 16 Cb 1.32 -0.40 -0.03 0.00 -1.14 0.00 0.00 41.12 40.87 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 -2.94 -0.56 -0.06 -1.12 0.15 -0.45 -1.09 113.70 107.63 1j8k s SER 17 Ca 0.35 0.53 -0.00 0.00 0.70 0.00 0.00 55.95 57.53 1j8k s SER 17 Cb 0.37 1.54 0.03 0.00 -1.71 0.00 0.00 66.02 66.25 1j8k s SER 17 CO -0.09 -0.11 -0.02 -0.63 1.20 0.00 0.00 173.24 173.60 1j8k s ILE 18 N 2.67 0.47 -0.19 6.45 1.01 -0.11 0.12 121.20 131.63 1j8k s ILE 18 Ca 0.00 0.01 -0.09 0.00 0.00 0.00 0.00 60.65 60.58 1j8k s ILE 18 Cb -0.08 -0.57 -0.05 0.00 0.01 0.00 0.00 42.46 41.77 1j8k s ILE 18 CO -0.15 0.25 0.10 -0.54 0.00 0.00 0.00 174.94 174.61 1j8k s LYS 19 N 1.59 4.05 0.15 2.79 1.02 0.75 -2.01 119.74 128.08 1j8k s LYS 19 Ca -0.00 -0.27 0.08 0.00 0.02 0.00 0.00 55.97 55.80 1j8k s LYS 19 Cb -0.13 -3.32 -0.04 0.00 -0.52 0.00 0.00 37.83 33.83 1j8k s LYS 19 CO -0.04 0.32 -0.19 0.96 -0.92 0.00 0.00 175.35 175.48 1j8k s ILE 20 N 0.28 1.78 -0.24 2.17 -4.36 -1.05 -1.08 121.20 118.69 1j8k s ILE 20 Ca 0.06 -1.80 -0.03 0.00 -0.26 0.00 0.00 60.65 58.62 1j8k s ILE 20 Cb -0.12 -1.75 0.08 0.00 1.25 0.00 0.00 42.46 41.92 1j8k s ILE 20 CO -0.01 -0.24 0.08 0.00 0.24 0.00 0.00 174.94 175.02 1j8k s ALA 21 N -1.79 0.91 0.22 2.27 0.00 -0.68 -1.15 121.76 121.54 1j8k s ALA 21 Ca 0.13 -0.94 -0.11 0.00 0.00 0.00 0.00 51.96 51.04 1j8k s ALA 21 Cb -0.07 -1.30 -0.07 0.00 0.00 0.00 0.00 23.12 21.67 1j8k s ALA 21 CO 0.06 -1.41 0.56 1.67 0.00 0.00 0.00 175.76 176.64 1j8k s TRP 22 N 1.92 3.45 -0.10 0.00 -2.14 -0.14 -0.16 118.94 121.79 1j8k s TRP 22 Ca 0.05 0.92 -0.29 0.00 2.66 0.00 0.00 56.10 59.43 1j8k s TRP 22 Cb -0.17 -2.29 -0.04 0.00 -3.10 0.00 0.00 33.47 27.87 1j8k s TRP 22 CO -0.20 0.29 1.53 -1.21 -2.66 0.00 0.00 176.95 174.70 1j8k s GLU 23 N -2.67 4.18 0.90 3.25 2.02 -1.26 -4.70 118.70 120.41 1j8k s GLU 23 Ca 0.46 2.00 -0.11 0.00 0.02 0.00 0.00 54.97 57.35 1j8k s GLU 23 Cb -0.12 -3.92 0.14 0.00 0.10 0.00 0.00 34.13 30.33 1j8k s GLU 23 CO 0.21 -0.82 1.16 0.45 0.02 0.00 0.00 175.26 176.27 1j8k s SER 24 N 2.97 3.03 1.04 -0.19 0.15 -1.26 -4.52 113.70 114.92 1j8k s SER 24 Ca 0.68 2.22 -0.06 0.00 0.70 0.00 0.00 55.95 59.48 1j8k s SER 24 Cb -0.29 -2.57 0.09 0.00 -1.71 0.00 0.00 66.02 61.54 1j8k s SER 24 CO 0.25 -3.04 0.40 -0.81 1.20 0.00 0.00 173.24 171.25 1j8k n PRO 25 N -4.09 -1.13 -0.10 5.44 -0.04 -1.26 -4.91 135.00 128.90 1j8k n PRO 25 Ca 0.12 -0.63 -0.17 0.00 -0.04 0.00 0.00 63.50 62.78 1j8k n PRO 25 Cb 0.52 -0.51 -0.06 0.00 -0.04 0.00 0.00 33.50 33.41 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 -2.31 0.53 0.00 0.54 6.02 -1.26 -4.86 117.38 116.04 1j8k n GLN 26 Ca 0.05 0.22 0.00 0.00 -0.01 0.00 0.00 57.00 57.26 1j8k n GLN 26 Cb 0.20 -1.42 0.00 0.00 1.02 0.00 0.00 30.24 30.04 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 1.45 -1.92 3.16 1.08 0.00 -1.26 -4.98 105.19 102.73 1j8k n GLY 27 Ca -0.29 0.00 0.05 0.00 0.00 0.00 0.00 46.02 45.78 1j8k n GLY 27 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1j8k s GLN 28 N 0.00 0.15 0.47 1.61 -2.07 -1.26 -5.16 119.66 113.39 1j8k s GLN 28 Ca 0.00 0.27 -0.14 0.00 -1.82 0.00 0.00 55.36 53.67 1j8k s GLN 28 Cb 0.00 0.15 -0.07 0.00 -1.09 0.00 0.00 33.01 32.00 1j8k s GLN 28 CO 0.00 -0.15 0.89 0.54 -1.32 0.00 0.00 175.29 175.25 1j8k s VAL 29 N 2.89 4.66 -0.18 3.63 0.11 -1.26 -4.91 120.40 125.34 1j8k s VAL 29 Ca -0.03 0.93 0.08 0.00 -2.93 0.00 0.00 61.98 60.03 1j8k s VAL 29 Cb -0.09 -3.73 -0.17 0.00 -1.53 0.00 0.00 36.38 30.86 1j8k s VAL 29 CO -0.10 -0.62 -0.05 -0.24 -3.33 0.00 0.00 175.10 170.75 1j8k n SER 30 N -1.48 1.67 -4.18 3.54 2.88 0.16 -4.11 113.62 112.10 1j8k n SER 30 Ca 0.05 -0.05 -0.12 0.00 -1.33 0.00 0.00 58.87 57.42 1j8k n SER 30 Cb 0.54 0.34 -0.10 0.00 -0.75 0.00 0.00 64.21 64.25 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 -2.40 1.22 -0.32 -1.46 3.52 -1.07 -4.77 118.95 113.67 1j8k s ARG 31 Ca -0.17 -1.59 0.00 0.00 -0.13 0.00 0.00 55.73 53.85 1j8k s ARG 31 Cb 0.06 0.29 0.14 0.00 -1.56 0.00 0.00 34.95 33.88 1j8k s ARG 31 CO 0.57 -0.41 0.30 0.71 -0.81 0.00 0.00 175.30 175.66 1j8k s TYR 32 N -4.14 -0.20 -0.16 5.12 2.02 -1.26 0.00 117.35 118.73 1j8k s TYR 32 Ca 0.37 -0.62 -0.29 0.00 -0.37 0.00 0.00 57.07 56.15 1j8k s TYR 32 Cb 0.06 -0.54 -0.03 0.00 -0.40 0.00 0.00 41.96 41.06 1j8k s TYR 32 CO 0.11 -0.92 1.51 0.50 -1.57 0.00 0.00 175.55 175.19 1j8k s ARG 33 N 1.88 4.04 -0.15 -0.62 3.52 0.06 -4.50 118.95 123.17 1j8k s ARG 33 Ca 0.13 1.80 -0.07 0.00 -0.13 0.00 0.00 55.73 57.46 1j8k s ARG 33 Cb -0.16 -3.94 -0.04 0.00 -1.56 0.00 0.00 34.95 29.26 1j8k s ARG 33 CO -0.20 -0.98 0.08 0.08 -0.81 0.00 0.00 175.30 173.47 1j8k s VAL 34 N 4.32 5.00 0.02 7.11 1.01 -1.09 -1.46 120.40 135.30 1j8k s VAL 34 Ca 0.66 0.03 0.01 0.00 0.00 0.00 0.00 61.98 62.69 1j8k s VAL 34 Cb -0.26 -3.21 -0.01 0.00 0.00 0.00 0.00 36.38 32.90 1j8k s VAL 34 CO 0.25 0.53 -0.05 0.42 0.00 0.00 0.00 175.10 176.24 1j8k s THR 35 N -0.22 0.37 0.02 3.92 -4.23 -0.36 0.43 115.64 115.57 1j8k s THR 35 Ca 0.09 -0.58 0.00 0.00 -1.18 0.00 0.00 61.69 60.02 1j8k s THR 35 Cb -0.12 -0.39 -0.02 0.00 1.34 0.00 0.00 72.50 73.32 1j8k s THR 35 CO 0.01 -0.14 -0.03 -0.72 -0.54 0.00 0.00 174.62 173.19 1j8k s TYR 36 N -0.70 0.28 0.13 3.99 1.13 -1.02 0.19 117.35 121.35 1j8k s TYR 36 Ca -0.05 -0.49 -0.02 0.00 -1.41 0.00 0.00 57.07 55.11 1j8k s TYR 36 Cb -0.05 -0.20 -0.03 0.00 -1.10 0.00 0.00 41.96 40.57 1j8k s TYR 36 CO -0.00 -0.16 0.09 -1.54 -2.51 0.00 0.00 175.55 171.42 1j8k s SER 37 N -1.36 0.28 0.36 -0.18 1.04 -0.94 0.19 113.70 113.08 1j8k s SER 37 Ca -0.14 -1.14 0.04 0.00 0.48 0.00 0.00 55.95 55.19 1j8k s SER 37 Cb -0.09 0.31 -0.03 0.00 0.10 0.00 0.00 66.02 66.31 1j8k s SER 37 CO -0.01 -0.75 0.16 -0.55 0.98 0.00 0.00 173.24 173.08 1j8k s SER 38 N -3.03 2.22 -0.13 7.02 0.15 0.12 -2.19 113.70 117.86 1j8k s SER 38 Ca 0.22 -1.65 0.00 0.00 0.70 0.00 0.00 55.95 55.22 1j8k s SER 38 Cb 0.07 0.47 0.14 0.00 -1.71 0.00 0.00 66.02 64.98 1j8k s SER 38 CO 0.01 -0.94 1.55 -0.81 1.20 0.00 0.00 173.24 174.25 1j8k n PRO 39 N -0.76 1.34 0.00 5.44 -0.04 -1.26 -3.90 135.00 135.83 1j8k n PRO 39 Ca -0.01 -0.75 0.00 0.00 -0.04 0.00 0.00 63.50 62.70 1j8k n PRO 39 Cb 0.64 -1.29 0.00 0.00 -0.04 0.00 0.00 33.50 32.81 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 0.45 0.00 -0.25 0.54 1.02 -1.26 -4.94 120.64 116.20 1j8k n GLU 40 Ca 0.15 0.00 0.21 0.00 -0.02 0.00 0.00 57.16 57.49 1j8k n GLU 40 Cb 0.68 0.00 0.53 0.00 -0.02 0.00 0.00 31.44 32.63 1j8k n GLU 40 CO 0.00 0.00 0.00 -0.44 1.18 0.00 0.00 177.13 177.87 1j8k h ASP 41 N 0.00 0.37 0.00 1.62 5.19 -2.00 -3.47 116.42 118.13 1j8k h ASP 41 Ca 0.00 0.04 0.00 0.00 -0.62 0.00 0.00 57.03 56.45 1j8k h ASP 41 Cb 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 39.33 39.49 1j8k h ASP 41 CO 0.00 0.14 0.00 0.61 -3.12 0.00 0.00 179.24 176.87 1j8k n GLY 42 N -1.53 0.36 3.70 2.75 0.00 -1.25 -4.95 105.19 104.26 1j8k n GLY 42 Ca 0.20 -1.83 -0.27 0.00 0.00 0.00 0.00 46.02 44.12 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 3.94 0.42 -0.61 2.07 -1.26 0.13 121.20 125.89 1j8k s ILE 43 Ca 0.00 -1.26 0.04 0.00 -1.41 0.00 0.00 60.65 58.02 1j8k s ILE 43 Cb 0.00 -2.97 -0.05 0.00 0.13 0.00 0.00 42.46 39.57 1j8k s ILE 43 CO 0.00 -0.06 0.03 -1.00 -1.91 0.00 0.00 174.94 172.00 1j8k s HIS 44 N -1.65 2.14 0.01 3.50 3.76 0.50 -4.93 115.29 118.62 1j8k s HIS 44 Ca 0.28 -0.88 0.01 0.00 -0.15 0.00 0.00 55.06 54.31 1j8k s HIS 44 Cb -0.10 -1.55 -0.01 0.00 1.11 0.00 0.00 32.58 32.03 1j8k s HIS 44 CO 0.20 0.21 -0.03 -1.21 -0.85 0.00 0.00 174.74 173.05 1j8k s GLU 45 N -3.79 0.28 -0.17 1.40 2.02 -1.26 -2.42 118.70 114.76 1j8k s GLU 45 Ca 0.26 -0.33 0.01 0.00 0.02 0.00 0.00 54.97 54.93 1j8k s GLU 45 Cb 0.07 -0.13 0.02 0.00 0.10 0.00 0.00 34.13 34.18 1j8k s GLU 45 CO 0.13 0.03 -0.18 -1.17 0.02 0.00 0.00 175.26 174.08 1j8k s LEU 46 N -0.66 1.99 0.04 1.80 2.96 0.17 -4.98 118.68 120.00 1j8k s LEU 46 Ca -0.05 -0.59 0.16 0.00 -0.22 0.00 0.00 54.13 53.42 1j8k s LEU 46 Cb -0.05 -1.38 -0.15 0.00 0.50 0.00 0.00 46.19 45.11 1j8k s LEU 46 CO -0.00 -0.01 0.80 0.33 -1.32 0.00 0.00 176.35 176.15 1j8k n PHE 47 N 4.61 1.00 -2.11 5.38 7.35 -1.26 -2.68 117.46 129.73 1j8k n PHE 47 Ca -0.20 0.34 -0.30 0.00 -0.76 0.00 0.00 57.45 56.53 1j8k n PHE 47 Cb 0.50 -1.11 -0.05 0.00 0.35 0.00 0.00 39.48 39.18 1j8k n PHE 47 CO 0.00 0.00 0.00 -1.25 -0.76 0.00 0.00 176.76 174.75 1j8k s PRO 48 N -2.87 2.69 0.31 -7.13 0.04 -1.26 -4.91 135.00 121.87 1j8k s PRO 48 Ca -0.03 -0.30 0.06 0.00 0.04 0.00 0.00 61.00 60.77 1j8k s PRO 48 Cb 0.09 -5.02 -0.01 0.00 0.04 0.00 0.00 34.50 29.59 1j8k s PRO 48 CO 0.81 -3.16 0.44 0.00 0.04 0.00 0.00 177.00 175.13 1j8k s ALA 49 N 9.32 4.15 1.00 8.56 0.00 -1.26 -5.00 121.76 138.53 1j8k s ALA 49 Ca 0.66 -1.41 0.00 0.00 0.00 0.00 0.00 51.96 51.22 1j8k s ALA 49 Cb -0.06 -1.68 0.00 0.00 0.00 0.00 0.00 23.12 21.38 1j8k s ALA 49 CO 0.00 0.04 0.00 -0.35 0.00 0.00 0.00 175.76 175.45 1j8k n PRO 50 N -1.57 0.21 -3.40 0.00 -0.04 -1.26 -4.88 135.00 124.05 1j8k n PRO 50 Ca -0.02 0.00 -0.27 0.00 -0.04 0.00 0.00 63.50 63.16 1j8k n PRO 50 Cb 0.58 0.00 -0.10 0.00 -0.04 0.00 0.00 33.50 33.93 1j8k n PRO 50 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 1j8k s ASP 51 N -1.10 1.86 -0.12 3.54 2.15 -1.26 -4.62 116.67 117.11 1j8k s ASP 51 Ca 0.00 -2.74 0.00 0.00 0.43 0.00 0.00 52.55 50.24 1j8k s ASP 51 Cb 0.00 -0.37 0.00 0.00 -0.30 0.00 0.00 42.92 42.25 1j8k s ASP 51 CO 0.00 -0.21 0.00 0.61 -0.17 0.00 0.00 175.17 175.40 1j8k n GLY 52 N 3.25 -0.40 1.33 2.66 0.00 -1.26 -4.56 105.19 106.21 1j8k n GLY 52 Ca 0.24 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.26 1j8k n GLY 52 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1j8k n GLU 53 N -2.31 0.00 -3.40 1.61 2.13 -1.26 -5.03 120.64 112.38 1j8k n GLU 53 Ca -0.02 0.00 -0.38 0.00 0.66 0.00 0.00 57.16 57.42 1j8k n GLU 53 Cb 0.44 -0.32 -0.08 0.00 0.27 0.00 0.00 31.44 31.75 1j8k n GLU 53 CO 0.00 0.00 0.00 -1.21 -0.41 0.00 0.00 177.13 175.51 1j8k s GLU 54 N -1.97 4.16 -0.09 5.31 2.02 -1.26 -4.94 118.70 121.92 1j8k s GLU 54 Ca 0.00 0.17 0.18 0.00 0.02 0.00 0.00 54.97 55.34 1j8k s GLU 54 Cb 0.00 -3.55 0.66 0.00 0.10 0.00 0.00 34.13 31.34 1j8k s GLU 54 CO 0.00 -0.05 1.57 -0.25 0.02 0.00 0.00 175.26 176.55 1j8k n ASP 55 N 4.53 4.42 -2.50 -0.19 9.92 -1.26 -4.77 116.55 126.70 1j8k n ASP 55 Ca -0.09 -2.38 -0.13 0.00 -0.53 0.00 0.00 54.79 51.66 1j8k n ASP 55 Cb 0.51 -0.53 -0.05 0.00 -0.64 0.00 0.00 41.12 40.41 1j8k n ASP 55 CO 0.00 0.00 0.00 0.35 0.13 0.00 0.00 177.20 177.68 1j8k n THR 56 N 1.02 0.00 -3.46 -3.53 -2.24 -1.26 -0.96 114.28 103.84 1j8k n THR 56 Ca 0.24 -1.53 -0.13 0.00 -2.27 0.00 0.00 64.05 60.36 1j8k n THR 56 Cb 0.81 0.73 -0.03 0.00 -2.10 0.00 0.00 70.33 69.74 1j8k n THR 56 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1j8k s ALA 57 N -2.83 -1.58 -0.69 6.98 0.00 -0.30 -4.96 121.76 118.38 1j8k s ALA 57 Ca 0.23 0.62 -0.04 0.00 0.00 0.00 0.00 51.96 52.77 1j8k s ALA 57 Cb 0.01 0.69 0.18 0.00 0.00 0.00 0.00 23.12 24.00 1j8k s ALA 57 CO 0.16 -0.67 0.53 -1.21 0.00 0.00 0.00 175.76 174.57 1j8k s GLU 58 N -3.21 2.80 -0.86 0.00 8.01 -1.26 -2.53 118.70 121.64 1j8k s GLU 58 Ca -0.01 -2.64 -0.21 0.00 0.01 0.00 0.00 54.97 52.12 1j8k s GLU 58 Cb -0.01 -3.85 0.09 0.00 -4.31 0.00 0.00 34.13 26.06 1j8k s GLU 58 CO -0.08 -1.20 1.15 -0.51 0.01 0.00 0.00 175.26 174.62 1j8k s LEU 59 N -0.24 4.50 -0.01 1.80 1.43 -0.85 -4.97 118.68 120.35 1j8k s LEU 59 Ca 0.19 -1.57 0.04 0.00 -1.03 0.00 0.00 54.13 51.76 1j8k s LEU 59 Cb -0.17 -2.44 -0.03 0.00 0.03 0.00 0.00 46.19 43.57 1j8k s LEU 59 CO -0.05 -1.29 -0.11 -1.10 0.23 0.00 0.00 176.35 174.03 1j8k s GLN 60 N 3.62 2.44 0.00 1.70 -0.21 -1.26 -0.93 119.66 125.02 1j8k s GLN 60 Ca 0.32 -0.76 0.00 0.00 0.02 0.00 0.00 55.36 54.94 1j8k s GLN 60 Cb -0.07 -2.40 0.00 0.00 1.00 0.00 0.00 33.01 31.53 1j8k s GLN 60 CO -0.03 0.60 0.00 0.41 -2.12 0.00 0.00 175.29 174.15 1j8k n GLY 61 N 1.80 0.53 0.00 3.09 0.00 -0.25 -4.93 105.19 105.42 1j8k n GLY 61 Ca -0.16 -0.53 0.00 0.00 0.00 0.00 0.00 46.02 45.32 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 -0.51 0.00 -4.77 0.99 4.77 -1.26 -5.01 117.00 111.22 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 0.22 0.00 -0.06 0.00 -2.33 0.00 0.00 43.42 41.25 1j8k n LEU 62 CO 0.00 0.00 0.60 -0.60 -1.33 0.00 0.00 177.39 176.06 1j8k s ARG 63 N 1.56 4.71 -0.65 3.23 3.52 -1.26 -4.81 118.95 125.25 1j8k s ARG 63 Ca 0.00 1.36 -0.26 0.00 -0.13 0.00 0.00 55.73 56.70 1j8k s ARG 63 Cb 0.00 -3.16 0.04 0.00 -1.56 0.00 0.00 34.95 30.27 1j8k s ARG 63 CO 0.00 0.48 1.13 -1.25 -0.81 0.00 0.00 175.30 174.84 1j8k s PRO 64 N -1.39 3.28 0.00 5.12 0.04 -1.25 -4.30 135.00 136.49 1j8k s PRO 64 Ca 0.42 -0.25 0.00 0.00 0.04 0.00 0.00 61.00 61.21 1j8k s PRO 64 Cb -0.23 -4.12 0.00 0.00 0.04 0.00 0.00 34.50 30.18 1j8k s PRO 64 CO 0.29 -1.84 0.00 0.41 0.04 0.00 0.00 177.00 175.90 1j8k n GLY 65 N 5.24 -0.48 3.64 0.56 0.00 -1.13 -5.00 105.19 108.01 1j8k n GLY 65 Ca 0.03 -0.17 -0.08 0.00 0.00 0.00 0.00 46.02 45.80 1j8k n GLY 65 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1j8k s SER 66 N -1.43 -0.53 -0.89 1.61 0.15 -1.25 -4.93 113.70 106.44 1j8k s SER 66 Ca 0.00 0.96 -0.25 0.00 0.70 0.00 0.00 55.95 57.36 1j8k s SER 66 Cb 0.00 1.04 -0.11 0.00 -1.71 0.00 0.00 66.02 65.24 1j8k s SER 66 CO 0.00 -0.16 2.19 -0.70 1.20 0.00 0.00 173.24 175.76 1j8k s GLU 67 N 0.58 1.95 -0.44 5.44 2.12 -1.26 -2.56 118.70 124.54 1j8k s GLU 67 Ca -0.01 0.01 -0.28 0.00 0.36 0.00 0.00 54.97 55.05 1j8k s GLU 67 Cb -0.05 -4.93 -0.01 0.00 0.26 0.00 0.00 34.13 29.39 1j8k s GLU 67 CO -0.08 -4.16 1.75 -0.47 -0.54 0.00 0.00 175.26 171.76 1j8k s TYR 68 N 13.13 1.86 -1.08 5.30 5.04 -0.61 -4.71 117.35 136.29 1j8k s TYR 68 Ca 0.82 0.68 -0.18 0.00 -2.44 0.00 0.00 57.07 55.95 1j8k s TYR 68 Cb -0.09 -4.15 0.13 0.00 0.35 0.00 0.00 41.96 38.20 1j8k s TYR 68 CO 0.06 -2.58 1.35 0.99 -1.34 0.00 0.00 175.55 174.03 1j8k s THR 69 N 7.35 4.65 -0.00 4.34 2.01 -0.93 -2.47 115.64 130.58 1j8k s THR 69 Ca 0.72 -1.86 -0.25 0.00 0.31 0.00 0.00 61.69 60.62 1j8k s THR 69 Cb -0.18 -4.91 -0.05 0.00 0.01 0.00 0.00 72.50 67.38 1j8k s THR 69 CO 0.29 -1.67 0.75 -0.69 -0.69 0.00 0.00 174.62 172.61 1j8k s VAL 70 N 2.82 4.87 -0.10 3.82 1.01 -0.92 -2.22 120.40 129.67 1j8k s VAL 70 Ca 0.40 1.57 0.01 0.00 0.00 0.00 0.00 61.98 63.97 1j8k s VAL 70 Cb -0.02 -4.09 -0.02 0.00 0.00 0.00 0.00 36.38 32.24 1j8k s VAL 70 CO -0.04 0.31 -0.13 -0.44 0.00 0.00 0.00 175.10 174.79 1j8k s SER 71 N 0.34 4.03 -0.17 3.32 0.01 0.49 0.26 113.70 121.98 1j8k s SER 71 Ca 0.39 -0.28 -0.05 0.00 1.31 0.00 0.00 55.95 57.31 1j8k s SER 71 Cb -0.19 -1.36 -0.03 0.00 0.21 0.00 0.00 66.02 64.64 1j8k s SER 71 CO 0.21 0.23 0.01 -0.69 0.41 0.00 0.00 173.24 173.41 1j8k s VAL 72 N -0.01 4.32 -0.17 3.43 1.01 0.56 -1.22 120.40 128.30 1j8k s VAL 72 Ca -0.04 -0.20 0.01 0.00 0.00 0.00 0.00 61.98 61.75 1j8k s VAL 72 Cb -0.14 -2.92 0.03 0.00 0.00 0.00 0.00 36.38 33.35 1j8k s VAL 72 CO 0.04 0.48 -0.14 -0.69 0.00 0.00 0.00 175.10 174.79 1j8k s VAL 73 N 0.36 1.72 0.60 2.92 1.01 -0.53 0.22 120.40 126.69 1j8k s VAL 73 Ca -0.01 -0.85 -0.13 0.00 0.00 0.00 0.00 61.98 60.99 1j8k s VAL 73 Cb -0.13 -1.66 -0.04 0.00 0.00 0.00 0.00 36.38 34.54 1j8k s VAL 73 CO 0.02 0.37 1.03 0.00 0.00 0.00 0.00 175.10 176.51 1j8k s ALA 74 N 1.40 2.98 -0.03 5.51 0.00 -1.26 -0.76 121.76 129.60 1j8k s ALA 74 Ca 0.03 0.08 0.02 0.00 0.00 0.00 0.00 51.96 52.08 1j8k s ALA 74 Cb -0.14 -3.13 0.01 0.00 0.00 0.00 0.00 23.12 19.86 1j8k s ALA 74 CO -0.10 -0.67 -0.06 -0.51 0.00 0.00 0.00 175.76 174.42 1j8k s LEU 75 N -4.84 1.63 0.00 0.00 1.43 0.10 -2.06 118.68 114.93 1j8k s LEU 75 Ca 0.58 -0.14 0.00 0.00 -1.03 0.00 0.00 54.13 53.54 1j8k s LEU 75 Cb -0.12 -0.44 0.00 0.00 0.03 0.00 0.00 46.19 45.66 1j8k s LEU 75 CO 0.46 0.01 0.00 1.57 0.23 0.00 0.00 176.35 178.62 1j8k n HIS 76 N 3.55 0.00 -0.30 0.29 -0.00 -1.26 -0.67 115.22 116.84 1j8k n HIS 76 Ca -0.21 0.00 0.11 0.00 0.46 0.00 0.00 57.72 58.08 1j8k n HIS 76 Cb 0.53 0.00 0.25 0.00 -0.12 0.00 0.00 29.99 30.65 1j8k n HIS 76 CO 0.00 0.00 0.00 -0.44 0.46 0.00 0.00 176.34 176.36 1j8k h ASP 77 N 0.00 -0.26 -0.04 0.26 3.32 -1.98 -3.31 116.42 114.40 1j8k h ASP 77 Ca 0.00 0.22 -0.23 0.00 0.02 0.00 0.00 57.03 57.04 1j8k h ASP 77 Cb 0.00 0.36 -0.16 0.00 0.22 0.00 0.00 39.33 39.75 1j8k h ASP 77 CO 0.00 -0.23 -0.41 0.47 -1.72 0.00 0.00 179.24 177.36 1j8k n ASP 78 N -5.35 -1.94 -2.62 6.45 9.92 -1.26 -5.11 116.55 116.64 1j8k n ASP 78 Ca 0.19 -2.87 -0.12 0.00 -0.53 0.00 0.00 54.79 51.47 1j8k n ASP 78 Cb 0.64 1.26 -0.03 0.00 -0.64 0.00 0.00 41.12 42.34 1j8k n ASP 78 CO 0.00 0.00 0.00 0.23 0.13 0.00 0.00 177.20 177.56 1j8k n MET 79 N -0.28 0.82 -2.90 -1.24 2.81 -1.25 -5.11 117.12 109.98 1j8k n MET 79 Ca 0.00 -1.60 -0.13 0.00 -1.81 0.00 0.00 57.70 54.16 1j8k n MET 79 Cb 0.80 0.84 0.01 0.00 -0.71 0.00 0.00 33.22 34.15 1j8k n MET 79 CO 0.00 0.00 0.00 0.39 1.51 0.00 0.00 175.97 177.87 1j8k n GLU 80 N -0.43 0.74 -1.25 0.03 1.02 -1.26 -4.02 120.64 115.47 1j8k n GLU 80 Ca -0.03 -2.24 -0.40 0.00 -0.02 0.00 0.00 57.16 54.47 1j8k n GLU 80 Cb 0.28 -1.39 -0.00 0.00 -0.02 0.00 0.00 31.44 30.31 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 1.63 -2.93 -4.38 1.62 2.88 -0.88 -4.70 113.62 106.86 1j8k n SER 81 Ca 0.13 0.76 -0.44 0.00 -1.33 0.00 0.00 58.87 57.99 1j8k n SER 81 Cb 0.59 -0.85 -0.01 0.00 -0.75 0.00 0.00 64.21 63.20 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 1.33 0.20 -2.23 -1.46 3.00 -1.26 -4.14 117.38 112.81 1j8k n GLN 82 Ca 0.10 0.07 -0.33 0.00 -0.01 0.00 0.00 57.00 56.84 1j8k n GLN 82 Cb 0.40 -1.16 -0.04 0.00 0.00 0.00 0.00 30.24 29.44 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 -1.16 2.92 -0.29 -1.09 0.04 -1.26 -4.50 135.00 129.66 1j8k s PRO 83 Ca 0.62 -0.48 -0.36 0.00 0.04 0.00 0.00 61.00 60.82 1j8k s PRO 83 Cb -0.73 -5.06 -0.12 0.00 0.04 0.00 0.00 34.50 28.63 1j8k s PRO 83 CO 0.59 -2.90 2.06 -0.11 0.04 0.00 0.00 177.00 176.69 1j8k n LEU 84 N 12.05 2.45 -4.81 -3.56 7.94 0.58 -4.38 117.00 127.27 1j8k n LEU 84 Ca 0.35 0.62 -0.34 0.00 -1.11 0.00 0.00 56.01 55.53 1j8k n LEU 84 Cb 0.49 -1.27 -0.05 0.00 0.53 0.00 0.00 43.42 43.12 1j8k n LEU 84 CO 0.63 -0.56 0.69 -0.63 -1.11 0.00 0.00 177.39 176.41 1j8k s ILE 85 N 6.14 4.05 -0.43 1.96 -1.09 -1.26 0.21 121.20 130.77 1j8k s ILE 85 Ca 1.04 1.28 0.06 0.00 -2.23 0.00 0.00 60.65 60.80 1j8k s ILE 85 Cb -0.85 -3.51 0.20 0.00 -1.58 0.00 0.00 42.46 36.72 1j8k s ILE 85 CO 0.52 -0.28 0.50 0.61 -1.23 0.00 0.00 174.94 175.07 1j8k n GLY 86 N -0.42 1.72 3.74 6.18 0.00 0.72 -4.87 105.19 112.26 1j8k n GLY 86 Ca 0.08 -0.97 -0.41 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 -0.11 3.91 -0.25 2.61 2.01 -1.26 -2.16 115.64 120.39 1j8k s THR 87 Ca 0.33 1.76 -0.15 0.00 0.31 0.00 0.00 61.69 63.94 1j8k s THR 87 Cb 0.09 -4.12 0.07 0.00 0.01 0.00 0.00 72.50 68.55 1j8k s THR 87 CO -0.16 0.35 0.62 -1.58 -0.69 0.00 0.00 174.62 173.17 1j8k s GLN 88 N -0.76 0.64 -0.05 4.92 2.00 -1.03 -4.98 119.66 120.40 1j8k s GLN 88 Ca 0.46 1.11 -0.30 0.00 -2.00 0.00 0.00 55.36 54.63 1j8k s GLN 88 Cb -0.28 0.11 -0.04 0.00 0.80 0.00 0.00 33.01 33.59 1j8k s GLN 88 CO 0.35 -0.15 1.36 -1.12 -0.50 0.00 0.00 175.29 175.23 1j8k s SER 89 N 1.54 6.89 0.11 6.67 0.01 -1.26 -1.57 113.70 126.09 1j8k s SER 89 Ca -0.10 1.98 -0.30 0.00 1.31 0.00 0.00 55.95 58.84 1j8k s SER 89 Cb -0.06 -2.55 -0.06 0.00 0.21 0.00 0.00 66.02 63.56 1j8k s SER 89 CO -0.18 -0.72 1.02 -0.89 0.41 0.00 0.00 173.24 172.88 1j8k s THR 90 N 2.78 4.33 0.15 1.44 2.01 -1.06 -4.90 115.64 120.39 1j8k s THR 90 Ca 0.61 1.90 -0.02 0.00 0.31 0.00 0.00 61.69 64.49 1j8k s THR 90 Cb -0.28 -4.21 0.03 0.00 0.01 0.00 0.00 72.50 68.05 1j8k s THR 90 CO 0.23 0.27 0.08 0.00 -0.69 0.00 0.00 174.62 174.52 1j8k n ALA 91 N 2.88 -0.47 -2.62 7.40 0.00 -1.26 -3.79 120.51 122.65 1j8k n ALA 91 Ca 0.03 -0.14 -0.09 0.00 0.00 0.00 0.00 53.44 53.24 1j8k n ALA 91 Cb 0.48 -0.01 -0.11 0.00 0.00 0.00 0.00 19.45 19.81 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 -0.92 0.29 -1.22 0.00 -5.25 -1.26 -2.86 121.20 109.99 1j8k s ILE 92 Ca 0.06 -1.31 -0.20 0.00 -0.99 0.00 0.00 60.65 58.21 1j8k s ILE 92 Cb -0.01 -0.84 -0.02 0.00 2.95 0.00 0.00 42.46 44.54 1j8k s ILE 92 CO 0.05 -0.66 1.90 -0.81 -1.79 0.00 0.00 174.94 173.62 1j8k n PRO 93 N 0.97 2.40 0.00 0.37 -0.04 -1.26 -4.90 135.00 132.54 1j8k n PRO 93 Ca -0.20 -2.73 0.12 0.00 -0.04 0.00 0.00 63.50 60.65 1j8k n PRO 93 Cb 0.57 -3.47 0.12 0.00 -0.04 0.00 0.00 33.50 30.68 1j8k n PRO 93 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46