#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 2.35 0.61 -1.44 2.07 -1.26 -4.98 121.20 118.55 1j8k s ILE 2 Ca 0.00 -1.23 0.31 0.00 -1.41 0.00 0.00 60.65 58.32 1j8k s ILE 2 Cb 0.00 -2.58 0.37 0.00 0.13 0.00 0.00 42.46 40.37 1j8k s ILE 2 CO 0.00 0.00 2.13 -0.78 -1.91 0.00 0.00 174.94 174.38 1j8k h ASP 3 N 0.68 0.00 -4.65 4.50 1.82 -1.98 -3.47 116.42 113.32 1j8k h ASP 3 Ca -0.37 0.00 0.01 0.00 -0.39 0.00 0.00 57.03 56.28 1j8k h ASP 3 Cb 1.28 0.00 -0.11 0.00 0.68 0.00 0.00 39.33 41.18 1j8k h ASP 3 CO 0.51 0.00 -1.35 0.54 -1.61 0.00 0.00 179.24 177.33 1j8k n ARG 4 N -3.63 -3.89 -1.38 0.28 3.00 -1.26 -5.00 116.66 104.78 1j8k n ARG 4 Ca 0.00 3.01 -0.30 0.00 -0.01 0.00 0.00 57.85 60.55 1j8k n ARG 4 Cb 0.27 -4.41 0.23 0.00 0.00 0.00 0.00 32.46 28.55 1j8k n ARG 4 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.63 176.38 1j8k s PRO 5 N -0.73 -0.69 0.00 5.56 0.04 -1.26 -5.03 135.00 132.89 1j8k s PRO 5 Ca -0.24 -0.24 0.00 0.00 0.04 0.00 0.00 61.00 60.56 1j8k s PRO 5 Cb 0.02 -1.67 0.00 0.00 0.04 0.00 0.00 34.50 32.88 1j8k s PRO 5 CO 0.66 -3.33 0.00 1.17 0.04 0.00 0.00 177.00 175.54 1j8k n LYS 6 N -4.45 0.00 -1.52 4.56 4.81 -1.26 -4.92 118.16 115.39 1j8k n LYS 6 Ca 0.15 0.00 -0.00 0.00 -0.87 0.00 0.00 58.31 57.58 1j8k n LYS 6 Cb 0.60 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.65 1j8k n LYS 6 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1j8k n GLY 7 N -0.37 -0.64 3.90 3.14 0.00 -1.26 -4.52 105.19 105.43 1j8k n GLY 7 Ca 0.00 -0.11 -0.30 0.00 0.00 0.00 0.00 46.02 45.61 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 -1.15 4.11 0.39 0.99 0.05 -1.26 -3.95 118.68 117.85 1j8k s LEU 8 Ca 0.00 0.75 0.08 0.00 0.05 0.00 0.00 54.13 55.01 1j8k s LEU 8 Cb -0.00 -3.54 -0.02 0.00 -2.05 0.00 0.00 46.19 40.57 1j8k s LEU 8 CO 0.01 -0.13 0.33 0.00 -0.55 0.00 0.00 176.35 176.01 1j8k s ALA 9 N -1.96 3.95 -0.05 1.48 0.00 0.41 -4.96 121.76 120.62 1j8k s ALA 9 Ca 0.44 -1.82 0.03 0.00 0.00 0.00 0.00 51.96 50.62 1j8k s ALA 9 Cb -0.11 -1.03 0.00 0.00 0.00 0.00 0.00 23.12 21.99 1j8k s ALA 9 CO 0.27 -0.14 -0.14 -0.06 0.00 0.00 0.00 175.76 175.69 1j8k s PHE 10 N -2.42 1.53 0.00 0.00 0.08 -1.26 -1.97 117.98 113.94 1j8k s PHE 10 Ca 0.45 -0.48 0.00 0.00 0.12 0.00 0.00 56.93 57.02 1j8k s PHE 10 Cb -0.04 -1.07 0.00 0.00 -0.57 0.00 0.00 43.02 41.35 1j8k s PHE 10 CO 0.27 -0.20 0.00 2.41 -0.10 0.00 0.00 175.22 177.60 1j8k n THR 11 N 3.39 0.00 -3.96 0.64 -1.04 -0.08 -4.99 114.28 108.23 1j8k n THR 11 Ca -0.20 0.34 -0.17 0.00 -2.04 0.00 0.00 64.05 61.99 1j8k n THR 11 Cb 0.53 -1.29 -0.16 0.00 -1.82 0.00 0.00 70.33 67.58 1j8k n THR 11 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 1j8k s ASP 12 N -2.95 0.47 -0.12 8.00 2.15 -1.24 -4.97 116.67 118.02 1j8k s ASP 12 Ca 0.00 -0.04 -0.05 0.00 0.43 0.00 0.00 52.55 52.89 1j8k s ASP 12 Cb 0.00 -0.25 -0.04 0.00 -0.30 0.00 0.00 42.92 42.34 1j8k s ASP 12 CO 0.00 -0.09 0.05 0.54 -0.17 0.00 0.00 175.17 175.50 1j8k s VAL 13 N 0.98 4.76 0.01 1.11 0.11 -1.26 -0.78 120.40 125.32 1j8k s VAL 13 Ca -0.10 -0.07 -0.02 0.00 -2.93 0.00 0.00 61.98 58.86 1j8k s VAL 13 Cb -0.14 -3.06 -0.01 0.00 -1.53 0.00 0.00 36.38 31.65 1j8k s VAL 13 CO -0.01 0.58 0.03 -0.62 -3.33 0.00 0.00 175.10 171.74 1j8k s ASP 14 N -0.64 0.11 0.48 3.54 2.15 0.20 -4.82 116.67 117.70 1j8k s ASP 14 Ca 0.11 -0.27 0.30 0.00 0.43 0.00 0.00 52.55 53.12 1j8k s ASP 14 Cb -0.12 0.13 1.39 0.00 -0.30 0.00 0.00 42.92 44.02 1j8k s ASP 14 CO 0.02 -0.24 1.74 1.62 -0.17 0.00 0.00 175.17 178.15 1j8k h VAL 15 N 4.67 0.37 -0.57 1.11 3.04 -1.86 -1.73 116.25 121.28 1j8k h VAL 15 Ca -0.30 -0.05 -0.34 0.00 -1.01 0.00 0.00 66.70 65.00 1j8k h VAL 15 Cb 1.21 0.20 -0.41 0.00 -2.01 0.00 0.00 31.29 30.28 1j8k h VAL 15 CO 0.43 0.03 -1.03 -0.90 -1.01 0.00 0.00 177.57 175.08 1j8k n ASP 16 N -4.40 2.59 0.00 3.17 5.68 -1.26 -4.17 116.55 118.16 1j8k n ASP 16 Ca 0.29 -2.58 0.00 0.00 -0.50 0.00 0.00 54.79 51.99 1j8k n ASP 16 Cb 1.21 -0.44 0.00 0.00 -1.14 0.00 0.00 41.12 40.75 1j8k n ASP 16 CO 0.00 0.00 0.00 -0.24 -1.33 0.00 0.00 177.20 175.63 1j8k n SER 17 N -0.60 0.00 -3.90 -1.12 2.88 -0.65 -0.64 113.62 109.58 1j8k n SER 17 Ca 0.18 0.00 -0.21 0.00 -1.33 0.00 0.00 58.87 57.51 1j8k n SER 17 Cb 0.85 0.00 -0.16 0.00 -0.75 0.00 0.00 64.21 64.14 1j8k n SER 17 CO 0.00 0.00 0.00 -0.63 -1.23 0.00 0.00 175.04 173.18 1j8k s ILE 18 N 0.00 0.63 -0.35 2.46 1.01 -0.64 0.63 121.20 124.93 1j8k s ILE 18 Ca 0.00 -0.16 -0.16 0.00 0.00 0.00 0.00 60.65 60.32 1j8k s ILE 18 Cb 0.00 -0.64 -0.01 0.00 0.01 0.00 0.00 42.46 41.82 1j8k s ILE 18 CO 0.00 0.25 0.42 -0.54 0.00 0.00 0.00 174.94 175.07 1j8k s LYS 19 N 0.97 3.53 0.14 2.79 1.02 0.04 -2.35 119.74 125.88 1j8k s LYS 19 Ca -0.10 -0.38 0.11 0.00 0.02 0.00 0.00 55.97 55.62 1j8k s LYS 19 Cb -0.14 -3.82 -0.04 0.00 -0.52 0.00 0.00 37.83 33.30 1j8k s LYS 19 CO 0.00 -0.60 -0.25 0.96 -0.92 0.00 0.00 175.35 174.54 1j8k s ILE 20 N 2.14 2.18 -0.03 2.17 -4.36 -1.09 -0.91 121.20 121.30 1j8k s ILE 20 Ca 0.14 -1.81 -0.01 0.00 -0.26 0.00 0.00 60.65 58.71 1j8k s ILE 20 Cb -0.16 -1.96 0.03 0.00 1.25 0.00 0.00 42.46 41.61 1j8k s ILE 20 CO 0.12 -0.01 0.03 0.00 0.24 0.00 0.00 174.94 175.32 1j8k s ALA 21 N -1.29 0.26 0.47 2.27 0.00 -0.83 -0.65 121.76 121.99 1j8k s ALA 21 Ca 0.15 0.18 0.07 0.00 0.00 0.00 0.00 51.96 52.36 1j8k s ALA 21 Cb -0.09 -0.44 0.01 0.00 0.00 0.00 0.00 23.12 22.59 1j8k s ALA 21 CO 0.07 -0.26 0.42 1.67 0.00 0.00 0.00 175.76 177.67 1j8k s TRP 22 N 1.50 2.23 0.19 0.00 -2.14 -1.03 0.15 118.94 119.84 1j8k s TRP 22 Ca -0.03 -0.63 -0.30 0.00 2.66 0.00 0.00 56.10 57.80 1j8k s TRP 22 Cb -0.13 -2.09 -0.08 0.00 -3.10 0.00 0.00 33.47 28.07 1j8k s TRP 22 CO -0.03 -0.33 1.01 -2.00 -2.66 0.00 0.00 176.95 172.94 1j8k s GLU 23 N -4.23 4.71 0.28 3.25 2.56 -1.25 -4.85 118.70 119.16 1j8k s GLU 23 Ca 0.45 1.58 -0.15 0.00 0.00 0.00 0.00 54.97 56.86 1j8k s GLU 23 Cb -0.03 -3.29 -0.08 0.00 2.00 0.00 0.00 34.13 32.72 1j8k s GLU 23 CO 0.27 0.27 0.69 0.45 -0.56 0.00 0.00 175.26 176.38 1j8k s SER 24 N -0.51 6.80 0.90 -1.70 0.15 -1.26 -4.64 113.70 113.45 1j8k s SER 24 Ca 0.45 1.23 0.00 0.00 0.70 0.00 0.00 55.95 58.34 1j8k s SER 24 Cb -0.27 -2.35 0.00 0.00 -1.71 0.00 0.00 66.02 61.69 1j8k s SER 24 CO 0.33 -0.12 0.00 -0.81 1.20 0.00 0.00 173.24 173.84 1j8k n PRO 25 N -0.07 -0.36 -0.08 5.44 -0.04 -1.26 -4.99 135.00 133.64 1j8k n PRO 25 Ca 0.01 0.00 -0.08 0.00 -0.04 0.00 0.00 63.50 63.39 1j8k n PRO 25 Cb 0.53 0.00 -0.12 0.00 -0.04 0.00 0.00 33.50 33.86 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 -1.13 1.31 -2.28 0.54 6.02 -1.26 -4.59 117.38 115.98 1j8k n GLN 26 Ca 0.00 0.01 -0.41 0.00 -0.01 0.00 0.00 57.00 56.58 1j8k n GLN 26 Cb 0.00 -1.41 0.00 0.00 1.02 0.00 0.00 30.24 29.86 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 2.07 5.27 6.48 1.08 0.00 -1.26 -4.99 105.19 113.84 1j8k n GLY 27 Ca -0.27 -2.22 0.00 0.00 0.00 0.00 0.00 46.02 43.54 1j8k n GLY 27 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1j8k n GLN 28 N 1.88 0.00 -3.32 1.61 10.64 -1.26 -4.74 117.38 122.19 1j8k n GLN 28 Ca 0.51 0.00 0.03 0.00 -1.83 0.00 0.00 57.00 55.70 1j8k n GLN 28 Cb 0.28 0.00 -0.02 0.00 -0.86 0.00 0.00 30.24 29.64 1j8k n GLN 28 CO 0.00 0.00 0.00 0.08 -1.83 0.00 0.00 177.06 175.31 1j8k s VAL 29 N 0.00 -0.81 -0.06 -0.39 1.01 -1.26 -4.63 120.40 114.25 1j8k s VAL 29 Ca 0.00 0.00 0.31 0.00 0.00 0.00 0.00 61.98 62.29 1j8k s VAL 29 Cb 0.00 -1.00 0.35 0.00 0.00 0.00 0.00 36.38 35.73 1j8k s VAL 29 CO 0.00 0.00 1.91 -1.28 0.00 0.00 0.00 175.10 175.73 1j8k h SER 30 N 7.92 0.00 0.00 3.32 0.87 -1.85 -3.45 113.55 120.36 1j8k h SER 30 Ca -0.19 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.37 1j8k h SER 30 Cb 1.14 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.10 1j8k h SER 30 CO 0.13 0.00 0.00 0.54 -0.53 0.00 0.00 176.83 176.97 1j8k n ARG 31 N -2.80 0.00 -3.73 2.24 1.74 -1.26 -4.78 116.66 108.07 1j8k n ARG 31 Ca 0.01 0.00 -0.23 0.00 -0.77 0.00 0.00 57.85 56.86 1j8k n ARG 31 Cb 0.26 0.00 -0.18 0.00 -1.02 0.00 0.00 32.46 31.53 1j8k n ARG 31 CO 0.00 0.00 0.00 1.52 -1.52 0.00 0.00 177.63 177.63 1j8k s TYR 32 N -2.00 0.50 -0.49 -1.55 1.13 -1.26 -0.47 117.35 113.20 1j8k s TYR 32 Ca 0.00 -0.11 -0.28 0.00 -1.41 0.00 0.00 57.07 55.27 1j8k s TYR 32 Cb 0.00 -0.72 0.03 0.00 -1.10 0.00 0.00 41.96 40.17 1j8k s TYR 32 CO 0.00 -0.32 1.12 1.03 -2.51 0.00 0.00 175.55 174.86 1j8k s ARG 33 N 2.03 3.67 -0.54 -3.49 0.52 0.89 -4.48 118.95 117.54 1j8k s ARG 33 Ca 0.04 0.46 -0.14 0.00 -0.52 0.00 0.00 55.73 55.57 1j8k s ARG 33 Cb -0.13 -3.93 0.13 0.00 0.52 0.00 0.00 34.95 31.55 1j8k s ARG 33 CO -0.05 -1.40 0.48 0.08 0.02 0.00 0.00 175.30 174.43 1j8k s VAL 34 N 4.42 5.01 -0.02 3.52 1.01 0.16 -1.48 120.40 133.02 1j8k s VAL 34 Ca 0.46 -1.63 -0.01 0.00 0.00 0.00 0.00 61.98 60.80 1j8k s VAL 34 Cb -0.08 -4.22 -0.04 0.00 0.00 0.00 0.00 36.38 32.05 1j8k s VAL 34 CO 0.30 -0.86 0.07 0.42 0.00 0.00 0.00 175.10 175.03 1j8k s THR 35 N 1.46 4.69 -0.03 3.92 -4.23 -0.99 -0.75 115.64 119.70 1j8k s THR 35 Ca 0.05 -0.36 0.02 0.00 -1.18 0.00 0.00 61.69 60.22 1j8k s THR 35 Cb -0.28 -3.11 0.01 0.00 1.34 0.00 0.00 72.50 70.46 1j8k s THR 35 CO 0.01 0.41 -0.07 -0.72 -0.54 0.00 0.00 174.62 173.71 1j8k s TYR 36 N -1.13 0.87 0.08 3.99 1.13 -1.06 0.16 117.35 121.40 1j8k s TYR 36 Ca 0.21 -0.24 0.07 0.00 -1.41 0.00 0.00 57.07 55.70 1j8k s TYR 36 Cb -0.12 -0.67 -0.04 0.00 -1.10 0.00 0.00 41.96 40.03 1j8k s TYR 36 CO 0.11 -0.14 -0.11 -1.54 -2.51 0.00 0.00 175.55 171.36 1j8k s SER 37 N 0.48 4.32 0.01 -0.18 1.04 -1.06 -1.16 113.70 117.14 1j8k s SER 37 Ca -0.07 -0.37 0.05 0.00 0.48 0.00 0.00 55.95 56.04 1j8k s SER 37 Cb -0.11 -0.83 -0.02 0.00 0.10 0.00 0.00 66.02 65.17 1j8k s SER 37 CO 0.01 0.20 -0.15 -0.44 0.98 0.00 0.00 173.24 173.84 1j8k s SER 38 N -1.99 1.73 -1.13 7.02 0.01 0.51 -2.56 113.70 117.29 1j8k s SER 38 Ca 0.20 -0.34 -0.11 0.00 1.31 0.00 0.00 55.95 57.01 1j8k s SER 38 Cb -0.11 -0.16 -0.07 0.00 0.21 0.00 0.00 66.02 65.89 1j8k s SER 38 CO 0.12 0.13 2.30 -0.81 0.41 0.00 0.00 173.24 175.39 1j8k n PRO 39 N 2.41 2.47 0.00 12.44 -0.04 -1.26 -2.86 135.00 148.16 1j8k n PRO 39 Ca -0.16 -1.85 0.00 0.00 -0.04 0.00 0.00 63.50 61.45 1j8k n PRO 39 Cb 0.55 -2.73 0.00 0.00 -0.04 0.00 0.00 33.50 31.28 1j8k n PRO 39 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 1j8k n GLU 40 N 4.81 0.00 0.09 0.54 2.13 -1.26 -4.96 120.64 121.99 1j8k n GLU 40 Ca 0.55 0.00 -0.08 0.00 0.66 0.00 0.00 57.16 58.29 1j8k n GLU 40 Cb 0.24 0.00 -0.01 0.00 0.27 0.00 0.00 31.44 31.93 1j8k n GLU 40 CO 0.00 0.00 0.00 0.22 -0.41 0.00 0.00 177.13 176.94 1j8k h ASP 41 N 0.00 0.19 0.00 4.31 1.82 -2.01 -3.50 116.42 117.24 1j8k h ASP 41 Ca 0.00 -0.16 0.00 0.00 -0.39 0.00 0.00 57.03 56.48 1j8k h ASP 41 Cb 0.00 -0.06 0.00 0.00 0.68 0.00 0.00 39.33 39.95 1j8k h ASP 41 CO 0.00 0.98 0.00 0.61 -1.61 0.00 0.00 179.24 179.22 1j8k n GLY 42 N 0.91 0.15 3.01 -0.78 0.00 -1.13 -5.00 105.19 102.36 1j8k n GLY 42 Ca -0.03 -1.48 -0.09 0.00 0.00 0.00 0.00 46.02 44.42 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 -0.07 0.18 0.44 -0.61 2.07 -1.26 0.19 121.20 122.14 1j8k s ILE 43 Ca 0.00 -1.14 0.03 0.00 -1.41 0.00 0.00 60.65 58.13 1j8k s ILE 43 Cb 0.00 -0.59 -0.02 0.00 0.13 0.00 0.00 42.46 41.98 1j8k s ILE 43 CO 0.00 -0.60 0.08 -2.28 -1.91 0.00 0.00 174.94 170.23 1j8k s HIS 44 N -2.02 1.85 0.04 3.50 5.65 -0.31 -4.98 115.29 119.03 1j8k s HIS 44 Ca -0.10 -1.13 0.03 0.00 0.25 0.00 0.00 55.06 54.11 1j8k s HIS 44 Cb -0.06 -1.34 -0.02 0.00 -1.18 0.00 0.00 32.58 29.98 1j8k s HIS 44 CO -0.03 -0.08 -0.10 -1.21 -0.65 0.00 0.00 174.74 172.67 1j8k s GLU 45 N -3.78 0.67 -0.04 2.88 2.02 -1.26 -2.56 118.70 116.64 1j8k s GLU 45 Ca 0.19 -0.73 -0.01 0.00 0.02 0.00 0.00 54.97 54.44 1j8k s GLU 45 Cb 0.03 -0.57 0.03 0.00 0.10 0.00 0.00 34.13 33.72 1j8k s GLU 45 CO 0.11 0.13 0.06 -1.17 0.02 0.00 0.00 175.26 174.40 1j8k s LEU 46 N -1.32 0.49 -0.36 1.80 2.96 0.07 -4.98 118.68 117.33 1j8k s LEU 46 Ca -0.04 0.08 0.13 0.00 -0.22 0.00 0.00 54.13 54.08 1j8k s LEU 46 Cb -0.08 -0.08 0.42 0.00 0.50 0.00 0.00 46.19 46.94 1j8k s LEU 46 CO 0.01 -0.20 1.17 2.22 -1.32 0.00 0.00 176.35 178.22 1j8k n PHE 47 N 4.86 -0.76 -2.11 5.38 -1.74 -1.26 0.39 117.46 122.22 1j8k n PHE 47 Ca -0.13 -2.33 -0.39 0.00 -0.56 0.00 0.00 57.45 54.03 1j8k n PHE 47 Cb 0.50 0.67 -0.03 0.00 1.52 0.00 0.00 39.48 42.14 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 -1.37 2.79 0.11 3.97 0.04 -1.26 -4.82 135.00 134.45 1j8k s PRO 48 Ca 0.24 0.59 -0.19 0.00 0.04 0.00 0.00 61.00 61.68 1j8k s PRO 48 Cb 0.43 -4.33 -0.11 0.00 0.04 0.00 0.00 34.50 30.52 1j8k s PRO 48 CO -0.03 -2.54 0.40 0.00 0.04 0.00 0.00 177.00 174.87 1j8k n ALA 49 N 11.98 -2.27 -1.46 8.56 0.00 -1.26 -4.89 120.51 131.17 1j8k n ALA 49 Ca 0.18 0.30 -0.30 0.00 0.00 0.00 0.00 53.44 53.63 1j8k n ALA 49 Cb 0.51 -1.05 0.20 0.00 0.00 0.00 0.00 19.45 19.11 1j8k n ALA 49 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 1j8k s PRO 50 N -0.53 -0.18 -0.01 0.00 0.04 -1.26 -5.03 135.00 128.04 1j8k s PRO 50 Ca 0.44 -0.13 0.01 0.00 0.04 0.00 0.00 61.00 61.36 1j8k s PRO 50 Cb -0.64 -1.72 -0.01 0.00 0.04 0.00 0.00 34.50 32.17 1j8k s PRO 50 CO 0.36 -3.01 0.00 -3.47 0.04 0.00 0.00 177.00 170.93 1j8k n ASP 51 N -4.25 4.80 0.00 6.66 -0.08 -1.26 -5.02 116.55 117.40 1j8k n ASP 51 Ca 0.13 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.41 1j8k n ASP 51 Cb 0.59 0.54 0.00 0.00 2.34 0.00 0.00 41.12 44.60 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 2.93 1.06 0.17 0.27 0.00 -1.26 -4.95 105.19 103.40 1j8k n GLY 52 Ca -0.01 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.06 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 0.00 1.08 -3.86 1.61 0.00 -1.26 -5.00 120.64 113.21 1j8k n GLU 53 Ca 0.00 -1.82 -0.27 0.00 0.00 0.00 0.00 57.16 55.07 1j8k n GLU 53 Cb 0.00 -1.07 -0.17 0.00 0.00 0.00 0.00 31.44 30.20 1j8k n GLU 53 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.13 175.92 1j8k s GLU 54 N -1.58 1.24 -0.09 5.31 0.41 -1.26 -4.97 118.70 117.76 1j8k s GLU 54 Ca 0.16 -0.36 0.13 0.00 -0.41 0.00 0.00 54.97 54.49 1j8k s GLU 54 Cb 0.14 -1.77 0.20 0.00 -1.78 0.00 0.00 34.13 30.92 1j8k s GLU 54 CO 0.01 -0.40 1.09 -0.25 -0.49 0.00 0.00 175.26 175.22 1j8k n ASP 55 N 4.95 1.81 -2.71 -0.19 8.00 -1.26 -4.72 116.55 122.43 1j8k n ASP 55 Ca -0.11 -2.72 -0.08 0.00 0.71 0.00 0.00 54.79 52.59 1j8k n ASP 55 Cb 0.48 -0.33 -0.01 0.00 -0.02 0.00 0.00 41.12 41.24 1j8k n ASP 55 CO 0.00 0.00 0.00 0.35 -0.39 0.00 0.00 177.20 177.16 1j8k n THR 56 N -1.03 0.00 -3.83 -3.53 -2.24 -1.26 -2.47 114.28 99.91 1j8k n THR 56 Ca 0.11 -0.61 -0.12 0.00 -2.27 0.00 0.00 64.05 61.16 1j8k n THR 56 Cb 0.61 -0.00 -0.09 0.00 -2.10 0.00 0.00 70.33 68.74 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 -2.22 -0.50 -0.72 6.98 0.00 0.17 -4.96 121.76 120.52 1j8k s ALA 57 Ca 0.02 0.05 -0.06 0.00 0.00 0.00 0.00 51.96 51.97 1j8k s ALA 57 Cb -0.00 0.08 0.19 0.00 0.00 0.00 0.00 23.12 23.39 1j8k s ALA 57 CO 0.01 -0.22 0.58 -1.21 0.00 0.00 0.00 175.76 174.92 1j8k s GLU 58 N -1.32 2.97 -1.31 0.00 0.41 -1.26 -2.68 118.70 115.50 1j8k s GLU 58 Ca -0.14 -2.61 -0.17 0.00 -0.41 0.00 0.00 54.97 51.64 1j8k s GLU 58 Cb -0.07 -3.97 0.08 0.00 -1.78 0.00 0.00 34.13 28.40 1j8k s GLU 58 CO 0.02 -1.22 1.77 1.28 -0.49 0.00 0.00 175.26 176.63 1j8k n LEU 59 N 3.47 5.24 -4.82 1.80 4.77 -0.99 -4.92 117.00 121.55 1j8k n LEU 59 Ca 0.11 -4.01 -0.36 0.00 -0.03 0.00 0.00 56.01 51.71 1j8k n LEU 59 Cb 0.40 -1.72 -0.07 0.00 -2.33 0.00 0.00 43.42 39.70 1j8k n LEU 59 CO 0.34 0.35 -0.18 -1.10 -1.33 0.00 0.00 177.39 175.47 1j8k s GLN 60 N 3.76 3.61 0.00 3.23 -0.21 -1.26 -1.63 119.66 127.16 1j8k s GLN 60 Ca 0.52 -0.18 0.00 0.00 0.02 0.00 0.00 55.36 55.72 1j8k s GLN 60 Cb 0.05 -3.22 0.00 0.00 1.00 0.00 0.00 33.01 30.83 1j8k s GLN 60 CO 0.05 0.64 0.00 0.41 -2.12 0.00 0.00 175.29 174.27 1j8k n GLY 61 N 2.41 0.47 3.27 3.09 0.00 0.19 -4.90 105.19 109.72 1j8k n GLY 61 Ca -0.19 -0.46 -0.29 0.00 0.00 0.00 0.00 46.02 45.08 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 -0.71 0.00 -4.77 0.99 4.77 -1.26 -4.99 117.00 111.03 1j8k n LEU 62 Ca 0.00 -2.88 -0.38 0.00 -0.03 0.00 0.00 56.01 52.72 1j8k n LEU 62 Cb 0.29 0.37 -0.06 0.00 -2.33 0.00 0.00 43.42 41.69 1j8k n LEU 62 CO 0.00 -0.41 0.67 -0.13 -1.33 0.00 0.00 177.39 176.19 1j8k s ARG 63 N -3.64 4.63 -0.11 3.23 1.81 -1.26 -4.58 118.95 119.03 1j8k s ARG 63 Ca 0.01 1.42 -0.24 0.00 -1.72 0.00 0.00 55.73 55.20 1j8k s ARG 63 Cb 0.00 -2.94 -0.03 0.00 -0.45 0.00 0.00 34.95 31.53 1j8k s ARG 63 CO 0.01 0.31 0.75 -1.25 -0.68 0.00 0.00 175.30 174.44 1j8k s PRO 64 N -1.80 4.38 -0.23 3.54 0.04 -1.26 -4.42 135.00 135.25 1j8k s PRO 64 Ca 0.48 0.93 -0.00 0.00 0.04 0.00 0.00 61.00 62.45 1j8k s PRO 64 Cb -0.22 -3.50 -0.00 0.00 0.04 0.00 0.00 34.50 30.82 1j8k s PRO 64 CO 0.28 -0.09 0.21 0.41 0.04 0.00 0.00 177.00 177.84 1j8k n GLY 65 N 3.27 -0.46 3.64 0.56 0.00 -0.73 -4.97 105.19 106.51 1j8k n GLY 65 Ca 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 46.02 45.99 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 -2.40 -0.58 -0.64 1.61 0.01 -1.25 -4.96 113.70 105.49 1j8k s SER 66 Ca 0.02 0.94 -0.26 0.00 1.31 0.00 0.00 55.95 57.96 1j8k s SER 66 Cb -0.00 1.24 -0.06 0.00 0.21 0.00 0.00 66.02 67.40 1j8k s SER 66 CO 0.22 -0.15 2.16 -0.70 0.41 0.00 0.00 173.24 175.18 1j8k s GLU 67 N 1.38 2.26 -0.14 12.44 2.12 -1.26 -2.56 118.70 132.94 1j8k s GLU 67 Ca -0.09 0.74 -0.29 0.00 0.36 0.00 0.00 54.97 55.69 1j8k s GLU 67 Cb -0.04 -4.62 -0.04 0.00 0.26 0.00 0.00 34.13 29.70 1j8k s GLU 67 CO -0.16 -3.30 1.55 0.71 -0.54 0.00 0.00 175.26 173.52 1j8k s TYR 68 N 11.26 2.23 -1.18 5.30 1.51 -0.76 -4.73 117.35 130.97 1j8k s TYR 68 Ca 0.82 0.51 -0.12 0.00 -1.01 0.00 0.00 57.07 57.27 1j8k s TYR 68 Cb -0.13 -3.85 0.21 0.00 -0.11 0.00 0.00 41.96 38.08 1j8k s TYR 68 CO 0.17 -3.02 1.33 2.41 -1.11 0.00 0.00 175.55 175.33 1j8k n THR 69 N 5.78 4.38 -2.63 -0.71 -1.04 -1.06 -2.89 114.28 116.12 1j8k n THR 69 Ca 0.17 -4.97 -0.33 0.00 -2.04 0.00 0.00 64.05 56.88 1j8k n THR 69 Cb 0.44 -2.51 -0.05 0.00 -1.82 0.00 0.00 70.33 66.40 1j8k n THR 69 CO 0.00 0.00 0.00 -0.69 -0.64 0.00 0.00 175.07 173.74 1j8k s VAL 70 N 0.49 4.09 -0.39 12.58 1.01 -1.00 -2.57 120.40 134.62 1j8k s VAL 70 Ca 0.39 1.27 0.01 0.00 0.00 0.00 0.00 61.98 63.64 1j8k s VAL 70 Cb -0.05 -3.53 0.12 0.00 0.00 0.00 0.00 36.38 32.92 1j8k s VAL 70 CO -0.03 -0.32 0.18 -0.94 0.00 0.00 0.00 175.10 174.00 1j8k s SER 71 N -2.18 3.75 0.09 3.32 1.04 0.43 0.19 113.70 120.35 1j8k s SER 71 Ca 0.64 -2.25 -0.30 0.00 0.48 0.00 0.00 55.95 54.52 1j8k s SER 71 Cb -0.13 -0.94 -0.06 0.00 0.10 0.00 0.00 66.02 64.99 1j8k s SER 71 CO 0.19 -0.32 1.10 -0.69 0.98 0.00 0.00 173.24 174.49 1j8k s VAL 72 N 0.85 4.20 -0.01 5.02 1.01 0.07 -2.34 120.40 129.21 1j8k s VAL 72 Ca 0.15 1.69 0.01 0.00 0.00 0.00 0.00 61.98 63.82 1j8k s VAL 72 Cb -0.22 -4.08 0.00 0.00 0.00 0.00 0.00 36.38 32.09 1j8k s VAL 72 CO -0.08 0.19 -0.02 -0.69 0.00 0.00 0.00 175.10 174.49 1j8k s VAL 73 N 0.57 0.24 0.49 2.92 1.01 -0.55 -0.74 120.40 124.34 1j8k s VAL 73 Ca 0.53 -0.08 0.02 0.00 0.00 0.00 0.00 61.98 62.45 1j8k s VAL 73 Cb -0.27 -0.24 0.01 0.00 0.00 0.00 0.00 36.38 35.89 1j8k s VAL 73 CO 0.31 0.09 0.70 0.00 0.00 0.00 0.00 175.10 176.20 1j8k s ALA 74 N 0.20 3.91 0.06 5.51 0.00 -1.26 -0.08 121.76 130.10 1j8k s ALA 74 Ca -0.02 -1.26 0.01 0.00 0.00 0.00 0.00 51.96 50.69 1j8k s ALA 74 Cb -0.04 -2.04 -0.04 0.00 0.00 0.00 0.00 23.12 21.00 1j8k s ALA 74 CO -0.00 -0.52 -0.05 -0.51 0.00 0.00 0.00 175.76 174.67 1j8k s LEU 75 N -4.61 2.42 0.00 0.00 1.43 0.38 -3.57 118.68 114.72 1j8k s LEU 75 Ca 0.53 -0.85 0.00 0.00 -1.03 0.00 0.00 54.13 52.78 1j8k s LEU 75 Cb -0.10 0.04 0.00 0.00 0.03 0.00 0.00 46.19 46.16 1j8k s LEU 75 CO 0.37 -0.45 0.00 1.57 0.23 0.00 0.00 176.35 178.07 1j8k n HIS 76 N 0.51 0.00 -0.39 0.29 -0.00 -1.26 -3.48 115.22 110.89 1j8k n HIS 76 Ca -0.16 0.00 0.31 0.00 0.46 0.00 0.00 57.72 58.33 1j8k n HIS 76 Cb 0.59 0.00 0.60 0.00 -0.12 0.00 0.00 29.99 31.06 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 0.30 0.00 0.26 3.32 -2.00 -3.35 116.42 114.96 1j8k h ASP 77 Ca 0.00 0.10 -0.07 0.00 0.02 0.00 0.00 57.03 57.08 1j8k h ASP 77 Cb 0.00 0.07 -0.09 0.00 0.22 0.00 0.00 39.33 39.52 1j8k h ASP 77 CO 0.00 -0.05 0.22 -0.67 -1.72 0.00 0.00 179.24 177.02 1j8k n ASP 78 N -4.61 -1.01 -4.70 6.45 2.03 -1.26 -5.17 116.55 108.29 1j8k n ASP 78 Ca 0.31 -1.51 -0.31 0.00 0.52 0.00 0.00 54.79 53.80 1j8k n ASP 78 Cb 1.20 1.00 -0.09 0.00 -0.72 0.00 0.00 41.12 42.51 1j8k n ASP 78 CO 0.00 0.00 0.00 -0.04 -1.92 0.00 0.00 177.20 175.24 1j8k s MET 79 N 0.00 2.10 -0.39 -0.67 -1.94 -1.26 -5.09 119.30 112.05 1j8k s MET 79 Ca 0.11 -2.29 0.09 0.00 -1.71 0.00 0.00 55.69 51.89 1j8k s MET 79 Cb 0.16 -1.54 0.29 0.00 2.01 0.00 0.00 34.83 35.75 1j8k s MET 79 CO -0.13 -0.25 0.61 -1.91 -0.01 0.00 0.00 175.02 173.34 1j8k n GLU 80 N -1.15 0.92 -1.14 2.03 2.13 -1.26 -4.31 120.64 117.86 1j8k n GLU 80 Ca -0.14 -3.36 -0.36 0.00 0.66 0.00 0.00 57.16 53.96 1j8k n GLU 80 Cb 0.67 -1.45 0.00 0.00 0.27 0.00 0.00 31.44 30.93 1j8k n GLU 80 CO 0.00 0.00 0.00 0.45 -0.41 0.00 0.00 177.13 177.17 1j8k n SER 81 N 0.94 -2.82 -4.52 4.31 2.88 -1.23 -4.62 113.62 108.55 1j8k n SER 81 Ca 0.23 0.67 -0.54 0.00 -1.33 0.00 0.00 58.87 57.90 1j8k n SER 81 Cb 0.57 -0.78 -0.06 0.00 -0.75 0.00 0.00 64.21 63.19 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 1.25 0.41 -2.13 -1.46 3.00 -1.26 -4.56 117.38 112.63 1j8k n GLN 82 Ca 0.09 0.15 -0.30 0.00 -0.01 0.00 0.00 57.00 56.92 1j8k n GLN 82 Cb 0.38 -1.60 -0.04 0.00 0.00 0.00 0.00 30.24 28.97 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 -0.11 2.72 -0.50 -1.09 0.04 -1.26 -4.73 135.00 130.05 1j8k s PRO 83 Ca 0.83 -0.28 -0.26 0.00 0.04 0.00 0.00 61.00 61.32 1j8k s PRO 83 Cb -1.09 -5.00 -0.06 0.00 0.04 0.00 0.00 34.50 28.39 1j8k s PRO 83 CO 0.54 -3.11 2.30 -1.17 0.04 0.00 0.00 177.00 175.60 1j8k s LEU 84 N 9.18 3.39 0.81 -3.56 2.96 0.08 -4.70 118.68 126.84 1j8k s LEU 84 Ca 0.66 0.97 -0.10 0.00 -0.22 0.00 0.00 54.13 55.43 1j8k s LEU 84 Cb -0.07 -2.55 0.08 0.00 0.50 0.00 0.00 46.19 44.16 1j8k s LEU 84 CO 0.01 -2.76 1.10 -0.51 -1.32 0.00 0.00 176.35 172.87 1j8k s ILE 85 N 11.51 3.04 -0.41 6.68 1.10 -1.26 -0.75 121.20 141.11 1j8k s ILE 85 Ca 0.92 0.34 0.05 0.00 -0.51 0.00 0.00 60.65 61.44 1j8k s ILE 85 Cb -0.17 -2.73 0.18 0.00 0.15 0.00 0.00 42.46 39.90 1j8k s ILE 85 CO 0.25 -0.44 0.38 0.61 -2.11 0.00 0.00 174.94 173.64 1j8k n GLY 86 N -0.91 2.12 3.81 1.50 0.00 0.51 -4.82 105.19 107.39 1j8k n GLY 86 Ca 0.09 -1.27 -0.37 0.00 0.00 0.00 0.00 46.02 44.48 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 -0.09 4.61 -0.29 2.61 2.01 -1.25 -2.37 115.64 120.88 1j8k s THR 87 Ca 0.33 1.27 -0.21 0.00 0.31 0.00 0.00 61.69 63.39 1j8k s THR 87 Cb 0.06 -3.89 0.16 0.00 0.01 0.00 0.00 72.50 68.83 1j8k s THR 87 CO -0.18 0.34 1.15 -1.58 -0.69 0.00 0.00 174.62 173.65 1j8k s GLN 88 N -1.66 0.30 -0.22 4.92 -0.44 -1.14 -4.96 119.66 116.46 1j8k s GLN 88 Ca 0.38 0.42 -0.29 0.00 -2.50 0.00 0.00 55.36 53.37 1j8k s GLN 88 Cb -0.18 0.11 -0.03 0.00 -1.64 0.00 0.00 33.01 31.28 1j8k s GLN 88 CO 0.21 -0.05 1.62 -1.12 0.50 0.00 0.00 175.29 176.45 1j8k s SER 89 N 0.59 6.38 0.15 6.67 0.01 -1.26 -1.83 113.70 124.41 1j8k s SER 89 Ca -0.01 1.63 -0.30 0.00 1.31 0.00 0.00 55.95 58.58 1j8k s SER 89 Cb -0.04 -2.53 -0.07 0.00 0.21 0.00 0.00 66.02 63.58 1j8k s SER 89 CO -0.11 -1.25 1.21 -0.89 0.41 0.00 0.00 173.24 172.61 1j8k s THR 90 N 5.18 3.64 0.00 1.44 2.01 -1.06 -4.92 115.64 121.94 1j8k s THR 90 Ca 0.71 1.32 0.00 0.00 0.31 0.00 0.00 61.69 64.03 1j8k s THR 90 Cb -0.25 -3.84 0.00 0.00 0.01 0.00 0.00 72.50 68.42 1j8k s THR 90 CO 0.29 0.18 0.00 0.00 -0.69 0.00 0.00 174.62 174.40 1j8k n ALA 91 N 2.93 0.00 -2.15 7.40 0.00 -1.26 -3.12 120.51 124.31 1j8k n ALA 91 Ca 0.06 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.40 1j8k n ALA 91 Cb 0.45 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.80 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 -0.43 0.15 -0.41 0.00 -0.00 -1.26 -1.77 121.20 117.48 1j8k s ILE 92 Ca 0.00 -1.91 -0.29 0.00 -0.00 0.00 0.00 60.65 58.45 1j8k s ILE 92 Cb 0.00 -2.00 0.02 0.00 -0.00 0.00 0.00 42.46 40.49 1j8k s ILE 92 CO 0.00 -0.52 1.11 -2.16 -0.00 0.00 0.00 174.94 173.37 1j8k s PRO 93 N -4.03 3.87 0.00 0.37 0.04 -1.26 -4.80 135.00 129.19 1j8k s PRO 93 Ca 0.22 0.78 0.20 0.00 0.04 0.00 0.00 61.00 62.25 1j8k s PRO 93 Cb 0.07 -3.84 1.21 0.00 0.04 0.00 0.00 34.50 31.99 1j8k s PRO 93 CO 0.01 -1.18 1.60 0.00 0.04 0.00 0.00 177.00 177.47