#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j8i s GLY 2 N 0.00 0.72 0.24 7.55 0.00 -1.26 -5.00 107.32 109.57 1j8i s GLY 2 Ca 0.00 -0.64 0.00 0.00 0.00 0.00 0.00 44.72 44.08 1j8i s GLY 2 CO 0.00 -0.53 0.00 -1.14 0.00 0.00 0.00 173.10 171.43 1j8i n SER 3 N 2.68 -2.04 -2.74 1.64 3.41 -1.26 -5.08 113.62 110.23 1j8i n SER 3 Ca -0.14 0.46 -0.32 0.00 -0.26 0.00 0.00 58.87 58.61 1j8i n SER 3 Cb 0.55 2.12 -0.08 0.00 -0.26 0.00 0.00 64.21 66.53 1j8i n SER 3 CO 0.00 0.00 0.00 -1.84 -0.16 0.00 0.00 175.04 173.04 1j8i n GLU 4 N -3.00 0.00 -3.90 4.33 0.28 -1.26 -4.85 120.64 112.24 1j8i n GLU 4 Ca 0.00 0.00 -0.09 0.00 -0.16 0.00 0.00 57.16 56.91 1j8i n GLU 4 Cb 0.00 -0.94 -0.08 0.00 1.43 0.00 0.00 31.44 31.85 1j8i n GLU 4 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 177.13 177.51 1j8i s VAL 5 N 4.69 0.15 0.00 3.84 0.11 -1.26 -4.78 120.40 123.15 1j8i s VAL 5 Ca 0.80 -1.24 0.00 0.00 -2.93 0.00 0.00 61.98 58.62 1j8i s VAL 5 Cb -0.87 -1.26 0.00 0.00 -1.53 0.00 0.00 36.38 32.72 1j8i s VAL 5 CO 0.36 -0.68 0.00 -0.24 -3.33 0.00 0.00 175.10 171.21 1j8i n SER 6 N 0.16 0.00 -0.09 3.54 2.88 -1.26 -4.72 113.62 114.14 1j8i n SER 6 Ca -0.16 0.00 -0.09 0.00 -1.33 0.00 0.00 58.87 57.29 1j8i n SER 6 Cb 0.61 0.00 -0.13 0.00 -0.75 0.00 0.00 64.21 63.94 1j8i n SER 6 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 1j8i n ASP 7 N 0.00 0.93 -4.60 -3.46 2.03 -1.26 -4.99 116.55 105.20 1j8i n ASP 7 Ca 0.00 -0.01 -0.29 0.00 0.52 0.00 0.00 54.79 55.01 1j8i n ASP 7 Cb 0.00 0.79 0.20 0.00 -0.72 0.00 0.00 41.12 41.39 1j8i n ASP 7 CO 0.00 0.00 0.00 -1.59 -1.92 0.00 0.00 177.20 173.69 1j8i s LYS 8 N -2.42 0.10 0.10 -0.67 0.00 -1.26 -5.01 119.74 110.58 1j8i s LYS 8 Ca -0.11 0.93 0.00 0.00 0.00 0.00 0.00 55.97 56.79 1j8i s LYS 8 Cb 0.05 -1.67 0.00 0.00 0.00 0.00 0.00 37.83 36.22 1j8i s LYS 8 CO 0.68 -3.06 0.00 -2.13 0.00 0.00 0.00 175.35 170.84 1j8i n ARG 9 N -4.47 0.00 0.00 1.78 0.00 -1.26 -5.05 116.66 107.67 1j8i n ARG 9 Ca 0.06 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.91 1j8i n ARG 9 Cb 0.54 -0.16 0.00 0.00 0.00 0.00 0.00 32.46 32.84 1j8i n ARG 9 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.63 180.04 1j8i n THR 10 N -3.05 0.00 -3.98 5.15 -1.04 -1.26 -5.12 114.28 104.98 1j8i n THR 10 Ca 0.00 0.14 0.01 0.00 -2.04 0.00 0.00 64.05 62.16 1j8i n THR 10 Cb 0.00 -1.06 0.00 0.00 -1.82 0.00 0.00 70.33 67.46 1j8i n THR 10 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1j8i n VAL 12 N -0.19 0.00 -2.52 0.00 3.14 -1.26 -4.99 118.33 112.51 1j8i n VAL 12 Ca 0.01 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.39 1j8i n VAL 12 Cb 0.11 -0.04 0.00 0.00 -1.06 0.00 0.00 33.84 32.85 1j8i n VAL 12 CO 0.00 0.00 0.00 -0.24 -6.46 0.00 0.00 176.83 170.13 1j8i n SER 13 N 0.00 0.56 -4.77 6.55 2.88 -1.26 -5.03 113.62 112.55 1j8i n SER 13 Ca 0.00 -0.24 -0.30 0.00 -1.33 0.00 0.00 58.87 57.00 1j8i n SER 13 Cb 0.00 0.00 -0.07 0.00 -0.75 0.00 0.00 64.21 63.39 1j8i n SER 13 CO 0.00 0.00 0.00 -0.76 -1.23 0.00 0.00 175.04 173.05 1j8i s LEU 14 N 0.00 3.79 0.00 2.46 1.43 -1.26 -4.09 118.68 121.02 1j8i s LEU 14 Ca 0.00 -0.01 0.00 0.00 -1.03 0.00 0.00 54.13 53.09 1j8i s LEU 14 Cb 0.00 -2.47 0.00 0.00 0.03 0.00 0.00 46.19 43.75 1j8i s LEU 14 CO 0.00 0.17 0.00 0.41 0.23 0.00 0.00 176.35 177.16 1j8i n THR 15 N 0.48 0.00 -0.17 5.49 -1.04 0.81 -4.78 114.28 115.06 1j8i n THR 15 Ca -0.09 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.92 1j8i n THR 15 Cb 0.52 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.03 1j8i n THR 15 CO 0.00 0.00 0.00 1.07 -0.64 0.00 0.00 175.07 175.50 1j8i n THR 16 N 0.00 0.00 -3.34 12.58 5.66 -1.26 -4.90 114.28 123.02 1j8i n THR 16 Ca 0.00 0.00 -0.24 0.00 -3.05 0.00 0.00 64.05 60.76 1j8i n THR 16 Cb 0.00 0.00 -0.09 0.00 -1.55 0.00 0.00 70.33 68.69 1j8i n THR 16 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1j8i s GLN 17 N -0.19 0.84 -0.73 1.09 -2.07 -1.26 -5.02 119.66 112.33 1j8i s GLN 17 Ca 0.00 -1.78 -0.05 0.00 -1.82 0.00 0.00 55.36 51.71 1j8i s GLN 17 Cb 0.00 -1.20 -0.04 0.00 -1.09 0.00 0.00 33.01 30.67 1j8i s GLN 17 CO 0.00 -1.34 1.91 -2.13 -1.32 0.00 0.00 175.29 172.41 1j8i n ARG 18 N 3.16 1.69 -1.70 9.60 0.63 -1.26 -4.89 116.66 123.88 1j8i n ARG 18 Ca 0.24 -1.25 -0.35 0.00 -0.92 0.00 0.00 57.85 55.57 1j8i n ARG 18 Cb 0.47 -2.35 0.07 0.00 0.45 0.00 0.00 32.46 31.10 1j8i n ARG 18 CO 0.00 0.00 0.00 -0.48 -2.51 0.00 0.00 177.63 174.64 1j8i s LEU 19 N 0.08 3.49 0.19 6.15 2.34 -1.26 -4.96 118.68 124.71 1j8i s LEU 19 Ca 0.32 2.40 -0.30 0.00 0.06 0.00 0.00 54.13 56.62 1j8i s LEU 19 Cb 0.09 -4.60 -0.08 0.00 -0.56 0.00 0.00 46.19 41.04 1j8i s LEU 19 CO -0.03 -1.96 1.11 -2.16 -1.06 0.00 0.00 176.35 172.26 1j8i s PRO 20 N -3.62 4.59 0.39 1.48 0.04 -1.26 -4.91 135.00 131.71 1j8i s PRO 20 Ca 0.77 1.75 0.15 0.00 0.04 0.00 0.00 61.00 63.70 1j8i s PRO 20 Cb -0.31 -3.26 1.00 0.00 0.04 0.00 0.00 34.50 31.97 1j8i s PRO 20 CO 0.40 0.08 1.83 -0.24 0.04 0.00 0.00 177.00 179.11 1j8i h VAL 21 N 3.63 0.68 -0.01 -0.36 3.04 -1.92 1.12 116.25 122.43 1j8i h VAL 21 Ca -0.45 -0.17 0.00 0.00 -1.01 0.00 0.00 66.70 65.08 1j8i h VAL 21 Cb 1.21 0.14 -0.00 0.00 -2.01 0.00 0.00 31.29 30.63 1j8i h VAL 21 CO 0.72 0.09 0.02 0.28 -1.01 0.00 0.00 177.57 177.66 1j8i h SER 22 N 0.50 0.00 1.09 3.17 0.02 -1.98 0.24 113.55 116.58 1j8i h SER 22 Ca 0.50 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.45 1j8i h SER 22 Cb 1.12 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.66 1j8i h SER 22 CO -0.23 0.00 -0.79 0.03 -1.14 0.00 0.00 176.83 174.70 1j8i h ARG 23 N 0.00 0.00 -6.61 3.45 -0.00 0.91 -3.46 114.38 108.67 1j8i h ARG 23 Ca 0.01 0.00 -0.51 0.00 -0.50 0.00 0.00 59.98 58.98 1j8i h ARG 23 Cb 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 29.97 29.98 1j8i h ARG 23 CO -0.00 0.00 0.03 0.42 0.00 0.00 0.00 179.97 180.42 1j8i s ILE 24 N -3.30 4.74 0.00 2.04 1.01 0.83 -3.16 121.20 123.36 1j8i s ILE 24 Ca 0.02 0.86 0.00 0.00 0.00 0.00 0.00 60.65 61.53 1j8i s ILE 24 Cb 0.10 -3.65 0.00 0.00 0.01 0.00 0.00 42.46 38.92 1j8i s ILE 24 CO 0.76 -0.08 0.00 1.17 0.00 0.00 0.00 174.94 176.79 1j8i n LYS 25 N -0.10 0.00 -4.53 2.79 0.00 0.38 -4.75 118.16 111.95 1j8i n LYS 25 Ca 0.01 0.00 -0.25 0.00 0.00 0.00 0.00 58.31 58.08 1j8i n LYS 25 Cb 0.53 -0.17 -0.11 0.00 0.00 0.00 0.00 35.03 35.28 1j8i n LYS 25 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.40 177.32 1j8i s THR 26 N -0.45 1.95 0.04 3.15 -1.32 -0.77 -4.59 115.64 113.66 1j8i s THR 26 Ca 0.00 -2.12 -0.00 0.00 -1.21 0.00 0.00 61.69 58.35 1j8i s THR 26 Cb 0.00 -2.69 -0.03 0.00 -1.51 0.00 0.00 72.50 68.26 1j8i s THR 26 CO 0.00 -0.16 -0.03 -0.72 -2.21 0.00 0.00 174.62 171.50 1j8i s TYR 27 N -2.79 0.45 -0.05 9.09 1.13 -1.26 0.81 117.35 124.74 1j8i s TYR 27 Ca 0.33 -0.87 -0.00 0.00 -1.41 0.00 0.00 57.07 55.11 1j8i s TYR 27 Cb 0.05 -0.33 0.03 0.00 -1.10 0.00 0.00 41.96 40.61 1j8i s TYR 27 CO 0.16 -0.30 -0.01 0.99 -2.51 0.00 0.00 175.55 173.88 1j8i s THR 28 N -3.03 0.33 -0.08 -3.49 2.01 0.12 -4.93 115.64 106.56 1j8i s THR 28 Ca -0.01 0.06 0.01 0.00 0.31 0.00 0.00 61.69 62.06 1j8i s THR 28 Cb 0.02 -0.44 -0.03 0.00 0.01 0.00 0.00 72.50 72.06 1j8i s THR 28 CO -0.07 0.21 -0.09 -0.63 -0.69 0.00 0.00 174.62 173.35 1j8i s ILE 29 N 1.39 3.45 0.32 1.82 1.01 -1.26 0.19 121.20 128.11 1j8i s ILE 29 Ca -0.04 -0.56 0.08 0.00 0.00 0.00 0.00 60.65 60.13 1j8i s ILE 29 Cb -0.13 -2.41 -0.04 0.00 0.01 0.00 0.00 42.46 39.88 1j8i s ILE 29 CO -0.02 0.57 0.12 0.42 0.00 0.00 0.00 174.94 176.03 1j8i s THR 30 N -0.48 3.25 -0.00 2.92 -4.23 -0.86 -4.99 115.64 111.25 1j8i s THR 30 Ca 0.07 -1.70 0.01 0.00 -1.18 0.00 0.00 61.69 58.88 1j8i s THR 30 Cb -0.12 -2.99 -0.01 0.00 1.34 0.00 0.00 72.50 70.72 1j8i s THR 30 CO 0.02 -0.24 0.02 -0.62 -0.54 0.00 0.00 174.62 173.26 1j8i n GLU 31 N -1.11 0.07 -0.18 3.99 4.71 -1.26 -3.85 120.64 123.02 1j8i n GLU 31 Ca -0.04 -0.01 -0.07 0.00 -0.01 0.00 0.00 57.16 57.03 1j8i n GLU 31 Cb 0.60 -1.02 0.06 0.00 -1.01 0.00 0.00 31.44 30.07 1j8i n GLU 31 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1j8i n GLY 32 N 2.46 -2.93 0.60 0.62 0.00 -1.26 -4.39 105.19 100.29 1j8i n GLY 32 Ca -0.00 -1.39 0.39 0.00 0.00 0.00 0.00 46.02 45.02 1j8i n GLY 32 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1j8i h SER 33 N -1.71 0.00 0.55 1.61 4.64 -2.05 0.78 113.55 117.38 1j8i h SER 33 Ca -0.09 0.00 -0.03 0.00 -0.47 0.00 0.00 61.79 61.20 1j8i h SER 33 Cb 0.29 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.38 1j8i h SER 33 CO 0.06 0.00 -0.26 0.25 -0.87 0.00 0.00 176.83 176.00 1j8i h LEU 34 N 0.00 -0.63 -2.60 5.97 6.46 -1.93 -3.46 115.31 119.13 1j8i h LEU 34 Ca 0.66 -0.05 -0.52 0.00 -0.12 0.00 0.00 57.88 57.85 1j8i h LEU 34 Cb 3.06 0.16 -0.13 0.00 -0.73 0.00 0.00 40.66 43.02 1j8i h LEU 34 CO -0.01 -0.30 -0.84 -1.14 -0.62 0.00 0.00 178.44 175.54 1j8i n ARG 35 N -5.32 -0.77 -4.17 1.25 3.00 0.27 -4.91 116.66 106.01 1j8i n ARG 35 Ca -0.11 0.04 -0.13 0.00 -0.00 0.00 0.00 57.85 57.65 1j8i n ARG 35 Cb 0.33 -2.72 -0.11 0.00 0.00 0.00 0.00 32.46 29.97 1j8i n ARG 35 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1j8i s ALA 36 N -4.06 1.06 -0.13 5.13 0.00 -1.25 -4.70 121.76 117.82 1j8i s ALA 36 Ca 0.12 -1.22 -0.13 0.00 0.00 0.00 0.00 51.96 50.73 1j8i s ALA 36 Cb -0.07 0.07 -0.05 0.00 0.00 0.00 0.00 23.12 23.07 1j8i s ALA 36 CO 0.84 -0.09 0.29 0.14 0.00 0.00 0.00 175.76 176.94 1j8i s VAL 37 N -2.75 5.28 -0.14 0.00 -7.23 0.43 -2.03 120.40 113.96 1j8i s VAL 37 Ca 0.07 0.56 -0.04 0.00 -1.81 0.00 0.00 61.98 60.76 1j8i s VAL 37 Cb -0.01 -3.62 -0.03 0.00 0.56 0.00 0.00 36.38 33.28 1j8i s VAL 37 CO -0.01 0.45 -0.02 -0.63 -0.31 0.00 0.00 175.10 174.59 1j8i s ILE 38 N -0.01 4.11 -0.22 -0.62 -1.09 0.49 0.14 121.20 124.00 1j8i s ILE 38 Ca 0.18 -0.29 -0.02 0.00 -2.23 0.00 0.00 60.65 58.29 1j8i s ILE 38 Cb -0.14 -2.79 0.01 0.00 -1.58 0.00 0.00 42.46 37.97 1j8i s ILE 38 CO 0.06 0.51 -0.09 -0.36 -1.23 0.00 0.00 174.94 173.83 1j8i s PHE 39 N 0.10 2.97 -0.18 3.97 0.08 0.65 0.14 117.98 125.70 1j8i s PHE 39 Ca 0.01 -1.40 -0.06 0.00 0.12 0.00 0.00 56.93 55.59 1j8i s PHE 39 Cb -0.13 -2.04 -0.03 0.00 -0.57 0.00 0.00 43.02 40.25 1j8i s PHE 39 CO 0.02 -0.70 0.03 0.42 -0.10 0.00 0.00 175.22 174.89 1j8i s ILE 40 N 1.36 4.37 0.45 0.64 1.01 0.24 -0.14 121.20 129.13 1j8i s ILE 40 Ca 0.03 -0.18 0.01 0.00 0.00 0.00 0.00 60.65 60.51 1j8i s ILE 40 Cb -0.15 -2.96 0.00 0.00 0.01 0.00 0.00 42.46 39.36 1j8i s ILE 40 CO -0.06 0.45 0.66 0.42 0.00 0.00 0.00 174.94 176.41 1j8i s THR 41 N 0.56 3.83 0.48 2.92 -4.23 0.50 0.14 115.64 119.84 1j8i s THR 41 Ca 0.01 -0.57 0.13 0.00 -1.18 0.00 0.00 61.69 60.08 1j8i s THR 41 Cb -0.13 -3.41 0.26 0.00 1.34 0.00 0.00 72.50 70.56 1j8i s THR 41 CO 0.02 -0.27 2.11 0.11 -0.54 0.00 0.00 174.62 176.04 1j8i h LYS 42 N 0.41 0.15 0.00 3.99 1.57 -1.84 0.12 116.57 120.96 1j8i h LYS 42 Ca -0.45 -0.01 -0.01 0.00 -1.87 0.00 0.00 60.65 58.30 1j8i h LYS 42 Cb 1.26 -0.03 -0.00 0.00 0.08 0.00 0.00 32.23 33.54 1j8i h LYS 42 CO 0.56 0.12 -0.05 -0.09 -0.57 0.00 0.00 179.45 179.41 1j8i h ARG 43 N 0.15 0.00 0.00 3.15 2.43 -1.94 -3.45 114.38 114.72 1j8i h ARG 43 Ca 0.04 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.21 1j8i h ARG 43 Cb 0.02 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.57 1j8i h ARG 43 CO -0.01 0.05 0.00 0.41 -1.51 0.00 0.00 179.97 178.92 1j8i n GLY 44 N -0.86 0.63 3.69 2.80 0.00 0.40 -5.07 105.19 106.78 1j8i n GLY 44 Ca -0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.58 1j8i n GLY 44 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1j8i s LEU 45 N 0.00 4.26 -0.08 0.99 2.96 -1.25 -4.78 118.68 120.78 1j8i s LEU 45 Ca 0.00 1.51 0.01 0.00 -0.22 0.00 0.00 54.13 55.43 1j8i s LEU 45 Cb 0.00 -3.52 -0.03 0.00 0.50 0.00 0.00 46.19 43.15 1j8i s LEU 45 CO 0.00 -0.41 -0.10 -1.59 -1.32 0.00 0.00 176.35 172.94 1j8i s LYS 46 N 1.84 2.86 0.34 1.98 -2.85 -1.26 -0.37 119.74 122.29 1j8i s LYS 46 Ca 0.48 -0.61 0.03 0.00 -1.00 0.00 0.00 55.97 54.87 1j8i s LYS 46 Cb -0.18 -2.56 -0.05 0.00 -2.06 0.00 0.00 37.83 32.97 1j8i s LYS 46 CO 0.19 0.54 0.09 0.54 0.10 0.00 0.00 175.35 176.81 1j8i s VAL 47 N -0.50 0.88 -0.03 1.79 0.11 0.80 -4.68 120.40 118.78 1j8i s VAL 47 Ca 0.07 -2.00 0.07 0.00 -2.93 0.00 0.00 61.98 57.19 1j8i s VAL 47 Cb -0.12 -2.61 -0.02 0.00 -1.53 0.00 0.00 36.38 32.10 1j8i s VAL 47 CO 0.02 0.00 -0.25 0.00 -3.33 0.00 0.00 175.10 171.54 1j8i s ALA 49 N -0.46 0.64 0.04 0.00 0.00 0.37 -0.13 121.76 122.21 1j8i s ALA 49 Ca 0.06 -0.91 -0.28 0.00 0.00 0.00 0.00 51.96 50.84 1j8i s ALA 49 Cb -0.11 0.08 -0.05 0.00 0.00 0.00 0.00 23.12 23.05 1j8i s ALA 49 CO 0.00 -0.09 0.87 -0.51 0.00 0.00 0.00 175.76 176.04 1j8i s ASP 50 N -1.95 7.31 0.00 0.00 1.01 -1.26 -0.43 116.67 121.34 1j8i s ASP 50 Ca -0.05 1.57 0.20 0.00 0.71 0.00 0.00 52.55 54.98 1j8i s ASP 50 Cb -0.06 -2.52 1.19 0.00 1.01 0.00 0.00 42.92 42.53 1j8i s ASP 50 CO -0.01 -0.10 1.62 -0.81 0.21 0.00 0.00 175.17 176.08 1j8i n PRO 51 N 3.22 0.76 0.06 8.23 -0.04 -1.26 -2.49 135.00 143.47 1j8i n PRO 51 Ca 0.01 0.00 0.13 0.00 -0.04 0.00 0.00 63.50 63.61 1j8i n PRO 51 Cb 0.50 -1.41 0.44 0.00 -0.04 0.00 0.00 33.50 32.99 1j8i n PRO 51 CO 0.00 0.00 0.00 0.94 -0.04 0.00 0.00 175.50 176.40 1j8i n GLN 52 N -0.91 0.16 -3.12 0.54 -0.06 -1.26 -4.78 117.38 107.95 1j8i n GLN 52 Ca 0.15 0.11 -0.39 0.00 -2.00 0.00 0.00 57.00 54.87 1j8i n GLN 52 Cb 0.07 -1.67 -0.05 0.00 -4.06 0.00 0.00 30.24 24.53 1j8i n GLN 52 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1j8i s ALA 53 N -3.07 3.43 0.12 1.69 0.00 -1.04 -4.97 121.76 117.93 1j8i s ALA 53 Ca 0.11 0.12 -0.12 0.00 0.00 0.00 0.00 51.96 52.07 1j8i s ALA 53 Cb 0.15 -2.85 -0.07 0.00 0.00 0.00 0.00 23.12 20.36 1j8i s ALA 53 CO 0.60 0.10 1.44 1.15 0.00 0.00 0.00 175.76 179.05 1j8i h THR 54 N 4.21 1.28 -0.74 0.00 2.02 -1.90 -2.25 112.91 115.52 1j8i h THR 54 Ca -0.44 -1.55 0.01 0.00 0.77 0.00 0.00 66.41 65.20 1j8i h THR 54 Cb 1.20 1.49 -0.04 0.00 -1.74 0.00 0.00 68.15 69.06 1j8i h THR 54 CO 0.71 0.51 0.49 4.11 0.37 0.00 0.00 175.52 181.71 1j8i h TRP 55 N 0.64 0.93 -0.22 3.16 5.08 -1.97 0.85 115.95 124.41 1j8i h TRP 55 Ca 0.05 0.02 0.03 0.00 1.08 0.00 0.00 58.89 60.07 1j8i h TRP 55 Cb 0.97 -0.31 -0.03 0.00 -3.00 0.00 0.00 29.16 26.79 1j8i h TRP 55 CO 0.07 0.57 0.06 0.28 -1.28 0.00 0.00 178.44 178.14 1j8i h VAL 56 N 0.99 0.92 -0.16 0.12 2.07 -1.84 0.39 116.25 118.75 1j8i h VAL 56 Ca 0.28 -0.05 -0.09 0.00 0.82 0.00 0.00 66.70 67.65 1j8i h VAL 56 Cb -0.09 0.75 -0.01 0.00 -1.52 0.00 0.00 31.29 30.41 1j8i h VAL 56 CO -0.07 0.03 -0.31 0.03 0.02 0.00 0.00 177.57 177.27 1j8i h ARG 57 N 0.15 0.31 -0.23 1.57 3.08 -0.75 0.20 114.38 118.71 1j8i h ARG 57 Ca 0.10 -0.12 -0.03 0.00 0.07 0.00 0.00 59.98 60.00 1j8i h ARG 57 Cb 0.08 -0.02 -0.01 0.00 0.08 0.00 0.00 29.97 30.11 1j8i h ARG 57 CO -0.12 0.60 0.04 0.22 -1.07 0.00 0.00 179.97 179.64 1j8i h ASP 58 N 0.27 0.37 -0.13 7.04 3.58 0.17 -0.43 116.42 127.29 1j8i h ASP 58 Ca 0.04 -0.26 -0.14 0.00 0.42 0.00 0.00 57.03 57.09 1j8i h ASP 58 Cb 0.70 -0.10 -0.01 0.00 1.72 0.00 0.00 39.33 41.64 1j8i h ASP 58 CO 0.05 0.53 -0.39 -0.37 -2.88 0.00 0.00 179.24 176.18 1j8i h VAL 59 N 0.19 1.29 -0.98 2.25 -1.51 -0.04 -2.78 116.25 114.67 1j8i h VAL 59 Ca 0.07 -1.56 0.03 0.00 -1.23 0.00 0.00 66.70 64.01 1j8i h VAL 59 Cb 0.32 1.50 -0.05 0.00 -2.13 0.00 0.00 31.29 30.93 1j8i h VAL 59 CO 0.00 0.50 0.64 0.58 -1.23 0.00 0.00 177.57 178.07 1j8i h VAL 60 N 0.54 1.20 -0.37 7.19 2.07 -0.36 1.33 116.25 127.85 1j8i h VAL 60 Ca 0.05 -0.44 -0.00 0.00 0.82 0.00 0.00 66.70 67.13 1j8i h VAL 60 Cb 0.92 -0.18 -0.02 0.00 -1.52 0.00 0.00 31.29 30.49 1j8i h VAL 60 CO 0.08 0.23 0.23 -0.09 0.02 0.00 0.00 177.57 178.04 1j8i h ARG 61 N 1.27 0.51 -0.13 1.57 1.12 -0.82 -2.65 114.38 115.24 1j8i h ARG 61 Ca 0.38 -0.05 -0.20 0.00 -1.11 0.00 0.00 59.98 59.00 1j8i h ARG 61 Cb -0.05 -0.11 0.00 0.00 -0.01 0.00 0.00 29.97 29.81 1j8i h ARG 61 CO -0.11 0.38 -0.73 1.03 -3.11 0.00 0.00 179.97 177.43 1j8i h SER 62 N 0.49 0.72 -0.84 -3.80 0.87 -1.12 -3.13 113.55 106.74 1j8i h SER 62 Ca 0.13 -0.46 0.21 0.00 -1.23 0.00 0.00 61.79 60.44 1j8i h SER 62 Cb 0.00 -0.21 -0.15 0.00 -0.44 0.00 0.00 62.40 61.60 1j8i h SER 62 CO -0.03 1.23 0.04 0.24 -0.53 0.00 0.00 176.83 177.78 1j8i h MET 63 N 0.43 0.09 -0.07 2.24 2.86 0.21 1.61 114.93 122.29 1j8i h MET 63 Ca -0.04 -0.01 -0.11 0.00 -2.06 0.00 0.00 59.70 57.49 1j8i h MET 63 Cb 1.33 -0.02 -0.01 0.00 0.06 0.00 0.00 31.60 32.95 1j8i h MET 63 CO 0.14 0.06 -0.47 0.22 1.06 0.00 0.00 176.91 177.92 1j8i h ASP 64 N 0.10 0.19 -0.04 1.22 1.82 -1.51 0.35 116.42 118.54 1j8i h ASP 64 Ca 0.48 -0.09 -0.02 0.00 -0.39 0.00 0.00 57.03 57.01 1j8i h ASP 64 Cb 0.90 -0.05 -0.00 0.00 0.68 0.00 0.00 39.33 40.86 1j8i h ASP 64 CO -0.74 0.63 -0.06 -0.09 -1.61 0.00 0.00 179.24 177.38 1j8i h ARG 65 N 0.14 0.12 0.00 0.28 2.43 0.15 1.17 114.38 118.67 1j8i h ARG 65 Ca 0.01 -0.07 -0.07 0.00 -0.81 0.00 0.00 59.98 59.05 1j8i h ARG 65 Cb 0.89 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.43 1j8i h ARG 65 CO 0.07 0.60 -0.31 1.57 -1.51 0.00 0.00 179.97 180.39 1j8i h LYS 66 N -0.36 0.00 -1.17 0.20 2.10 0.18 -3.14 116.57 114.38 1j8i h LYS 66 Ca 0.01 0.00 -0.52 0.00 -2.00 0.00 0.00 60.65 58.13 1j8i h LYS 66 Cb 0.59 0.00 -0.42 0.00 -0.90 0.00 0.00 32.23 31.50 1j8i h LYS 66 CO 0.01 0.31 -0.84 0.45 -2.00 0.00 0.00 179.45 177.38 1j8i n SER 67 N -3.49 4.11 0.14 7.07 2.88 0.12 -4.81 113.62 119.63 1j8i n SER 67 Ca -0.00 -3.47 -0.08 0.00 -1.33 0.00 0.00 58.87 53.99 1j8i n SER 67 Cb 0.47 -0.44 -0.04 0.00 -0.75 0.00 0.00 64.21 63.45 1j8i n SER 67 CO 0.00 0.00 0.00 0.78 -1.23 0.00 0.00 175.04 174.59 1j8i h ASN 68 N 2.54 -0.36 -1.59 -3.46 4.21 0.15 -3.43 115.58 113.64 1j8i h ASN 68 Ca 0.23 -0.04 -0.46 0.00 1.21 0.00 0.00 56.30 57.24 1j8i h ASN 68 Cb 1.14 0.09 -0.34 0.00 -1.12 0.00 0.00 38.32 38.09 1j8i h ASN 68 CO 0.73 0.10 -1.02 0.41 -1.29 0.00 0.00 177.43 176.36 1j8i n THR 69 N -5.06 -0.31 -0.33 2.81 -1.04 -1.26 -4.96 114.28 104.13 1j8i n THR 69 Ca -0.06 -3.77 0.31 0.00 -2.04 0.00 0.00 64.05 58.49 1j8i n THR 69 Cb 0.20 -0.46 0.57 0.00 -1.82 0.00 0.00 70.33 68.82 1j8i n THR 69 CO 0.00 0.00 0.00 -0.09 -0.64 0.00 0.00 175.07 174.34 1j8i h ARG 70 N 3.41 0.05 -0.93 -2.82 9.65 -1.87 0.48 114.38 122.36 1j8i h ARG 70 Ca 0.04 -0.00 0.15 0.00 -1.10 0.00 0.00 59.98 59.07 1j8i h ARG 70 Cb 0.96 -0.01 -0.15 0.00 -1.39 0.00 0.00 29.97 29.38 1j8i h ARG 70 CO 0.43 0.04 -0.38 -0.91 2.80 0.00 0.00 179.97 181.95 1j8i h ASN 71 N 0.06 -1.37 0.09 -3.80 2.35 -1.98 0.37 115.58 111.28 1j8i h ASN 71 Ca 0.83 0.30 0.02 0.00 -0.55 0.00 0.00 56.30 56.90 1j8i h ASN 71 Cb 2.18 0.72 -0.04 0.00 0.05 0.00 0.00 38.32 41.23 1j8i h ASN 71 CO -0.73 -0.29 -0.31 0.78 -1.65 0.00 0.00 177.43 175.23 1j8i h ASN 72 N -0.03 -0.90 0.00 5.81 4.21 -0.46 -3.44 115.58 120.78 1j8i h ASN 72 Ca 0.33 0.11 0.00 0.00 1.21 0.00 0.00 56.30 57.95 1j8i h ASN 72 Cb 0.59 0.35 0.00 0.00 -1.12 0.00 0.00 38.32 38.14 1j8i h ASN 72 CO -0.94 -0.39 0.00 0.80 -1.29 0.00 0.00 177.43 175.61 1j8i n MET 73 N -5.41 0.00 -4.03 0.81 1.56 0.13 -4.67 117.12 105.52 1j8i n MET 73 Ca -0.06 0.00 -0.12 0.00 -0.27 0.00 0.00 57.70 57.25 1j8i n MET 73 Cb 0.32 0.00 -0.04 0.00 2.15 0.00 0.00 33.22 35.65 1j8i n MET 73 CO 0.00 0.00 0.00 0.96 -0.73 0.00 0.00 175.97 176.20 1j8i s ILE 74 N 0.00 0.00 -0.42 1.12 -5.25 -1.26 -5.06 121.20 110.33 1j8i s ILE 74 Ca 0.00 -1.47 0.09 0.00 -0.99 0.00 0.00 60.65 58.28 1j8i s ILE 74 Cb 0.00 -2.53 0.31 0.00 2.95 0.00 0.00 42.46 43.20 1j8i s ILE 74 CO 0.00 0.00 0.85 0.00 -1.79 0.00 0.00 174.94 174.00 1j8i n GLN 75 N -0.49 0.93 -4.40 0.37 1.13 -1.26 -5.12 117.38 108.54 1j8i n GLN 75 Ca -0.01 -2.69 -0.23 0.00 -1.94 0.00 0.00 57.00 52.14 1j8i n GLN 75 Cb 0.62 -1.39 -0.08 0.00 0.11 0.00 0.00 30.24 29.50 1j8i n GLN 75 CO 0.00 0.00 0.00 0.95 -1.44 0.00 0.00 177.06 176.57 1j8i s THR 76 N -1.01 0.24 0.08 5.09 -4.23 -1.26 -5.16 115.64 109.39 1j8i s THR 76 Ca 0.32 -2.00 0.01 0.00 -1.18 0.00 0.00 61.69 58.84 1j8i s THR 76 Cb 0.29 -2.40 -0.04 0.00 1.34 0.00 0.00 72.50 71.69 1j8i s THR 76 CO -0.09 0.00 0.21 -0.54 -0.54 0.00 0.00 174.62 173.66 1j8i s LYS 77 N -3.55 3.39 0.86 3.99 1.02 -1.26 -5.10 119.74 119.09 1j8i s LYS 77 Ca 0.32 -0.49 -0.12 0.00 0.02 0.00 0.00 55.97 55.70 1j8i s LYS 77 Cb 0.02 -3.00 0.11 0.00 -0.52 0.00 0.00 37.83 34.44 1j8i s LYS 77 CO 0.22 0.59 1.12 -1.25 -0.92 0.00 0.00 175.35 175.11 1j8i s PRO 78 N -2.62 1.57 0.13 -1.68 0.04 -1.26 -5.09 135.00 126.08 1j8i s PRO 78 Ca 0.34 0.44 -0.12 0.00 0.04 0.00 0.00 61.00 61.71 1j8i s PRO 78 Cb -0.13 -1.88 0.01 0.00 0.04 0.00 0.00 34.50 32.55 1j8i s PRO 78 CO 0.28 -1.94 0.32 0.99 0.04 0.00 0.00 177.00 176.68 1j8i s THR 79 N -3.23 0.09 0.00 1.26 2.01 -1.26 -5.16 115.64 109.36 1j8i s THR 79 Ca 0.62 -0.99 0.00 0.00 0.31 0.00 0.00 61.69 61.63 1j8i s THR 79 Cb -0.15 -1.43 0.00 0.00 0.01 0.00 0.00 72.50 70.94 1j8i s THR 79 CO 0.54 -0.41 0.00 0.61 -0.69 0.00 0.00 174.62 174.67 1j8i n GLY 80 N -0.18 0.40 3.69 4.40 0.00 -1.26 -5.15 105.19 107.09 1j8i n GLY 80 Ca -0.13 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.79 1j8i n GLY 80 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1j8i s THR 81 N 2.03 0.00 1.22 2.61 2.01 -1.26 -5.16 115.64 117.08 1j8i s THR 81 Ca 0.00 -1.23 -0.18 0.00 0.31 0.00 0.00 61.69 60.59 1j8i s THR 81 Cb 0.00 -2.62 0.25 0.00 0.01 0.00 0.00 72.50 70.14 1j8i s THR 81 CO 0.00 0.00 0.57 0.00 -0.69 0.00 0.00 174.62 174.50 1j8i n GLN 82 N -0.51 -3.04 -4.24 4.92 10.64 -1.26 -5.04 117.38 118.85 1j8i n GLN 82 Ca -0.04 -0.89 -0.20 0.00 -1.83 0.00 0.00 57.00 54.04 1j8i n GLN 82 Cb 0.61 -1.80 -0.12 0.00 -0.86 0.00 0.00 30.24 28.06 1j8i n GLN 82 CO 0.00 0.00 0.00 -1.14 -1.83 0.00 0.00 177.06 174.09 1j8i s GLN 83 N -4.15 1.01 -0.21 2.61 2.00 -1.26 -5.14 119.66 114.52 1j8i s GLN 83 Ca 0.57 -1.14 -0.36 0.00 -2.00 0.00 0.00 55.36 52.43 1j8i s GLN 83 Cb -0.13 -1.05 0.15 0.00 0.80 0.00 0.00 33.01 32.78 1j8i s GLN 83 CO 0.55 0.23 1.41 -1.54 -0.50 0.00 0.00 175.29 175.43 1j8i s SER 84 N -2.09 -0.01 0.40 6.67 1.04 -1.26 -5.19 113.70 113.27 1j8i s SER 84 Ca 0.05 -0.00 0.05 0.00 0.48 0.00 0.00 55.95 56.53 1j8i s SER 84 Cb -0.08 0.01 -0.07 0.00 0.10 0.00 0.00 66.02 65.98 1j8i s SER 84 CO 0.03 -0.02 0.03 -0.89 0.98 0.00 0.00 173.24 173.38 1j8i s THR 85 N -2.02 1.65 0.62 2.02 2.01 -1.26 -5.15 115.64 113.50 1j8i s THR 85 Ca 0.13 -2.00 -0.03 0.00 0.31 0.00 0.00 61.69 60.10 1j8i s THR 85 Cb 0.03 -2.84 0.04 0.00 0.01 0.00 0.00 72.50 69.73 1j8i s THR 85 CO -0.04 0.00 0.89 0.54 -0.69 0.00 0.00 174.62 175.32 1j8i s ASN 86 N -3.66 5.17 0.52 3.53 2.20 -1.26 -5.10 114.94 116.33 1j8i s ASN 86 Ca 0.32 0.33 0.09 0.00 -0.94 0.00 0.00 52.86 52.66 1j8i s ASN 86 Cb 0.09 -1.16 0.06 0.00 -2.00 0.00 0.00 41.25 38.23 1j8i s ASN 86 CO 0.16 -1.30 0.70 0.42 -2.94 0.00 0.00 177.10 174.14 1j8i s THR 87 N -2.99 2.45 -0.30 0.54 -4.23 -1.26 -5.11 115.64 104.73 1j8i s THR 87 Ca 0.57 -1.02 -0.13 0.00 -1.18 0.00 0.00 61.69 59.94 1j8i s THR 87 Cb -0.11 -2.47 0.18 0.00 1.34 0.00 0.00 72.50 71.45 1j8i s THR 87 CO 0.42 0.00 1.09 0.00 -0.54 0.00 0.00 174.62 175.59 1j8i s ALA 88 N -2.55 -4.20 -0.12 3.99 0.00 -1.26 -5.15 121.76 112.46 1j8i s ALA 88 Ca 0.58 1.39 -0.05 0.00 0.00 0.00 0.00 51.96 53.88 1j8i s ALA 88 Cb -0.07 -2.87 0.06 0.00 0.00 0.00 0.00 23.12 20.24 1j8i s ALA 88 CO 0.36 -2.12 0.26 0.54 0.00 0.00 0.00 175.76 174.80 1j8i s VAL 89 N 2.97 -0.28 0.14 0.00 0.11 -1.26 -5.16 120.40 116.92 1j8i s VAL 89 Ca 0.29 0.23 0.11 0.00 -2.93 0.00 0.00 61.98 59.68 1j8i s VAL 89 Cb -0.01 -0.43 -0.04 0.00 -1.53 0.00 0.00 36.38 34.37 1j8i s VAL 89 CO -0.23 0.10 -0.25 -0.89 -3.33 0.00 0.00 175.10 170.50 1j8i s THR 90 N 2.00 2.38 0.22 5.04 2.01 -1.26 -5.14 115.64 120.89 1j8i s THR 90 Ca -0.03 -1.78 0.07 0.00 0.31 0.00 0.00 61.69 60.26 1j8i s THR 90 Cb -0.11 -2.08 -0.04 0.00 0.01 0.00 0.00 72.50 70.28 1j8i s THR 90 CO -0.09 0.05 0.14 -0.22 -0.69 0.00 0.00 174.62 173.81 1j8i s LEU 91 N -2.21 3.70 0.00 4.42 2.96 -1.26 -5.02 118.68 121.26 1j8i s LEU 91 Ca 0.16 -0.28 0.00 0.00 -0.22 0.00 0.00 54.13 53.79 1j8i s LEU 91 Cb -0.10 -2.26 0.00 0.00 0.50 0.00 0.00 46.19 44.34 1j8i s LEU 91 CO 0.08 0.00 0.00 1.07 -1.32 0.00 0.00 176.35 176.18 1j8i n THR 92 N -0.85 0.00 0.00 3.68 5.66 -1.26 -5.37 114.28 116.15 1j8i n THR 92 Ca -0.08 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 60.92 1j8i n THR 92 Cb 0.57 -0.07 0.00 0.00 -1.55 0.00 0.00 70.33 69.28 1j8i n THR 92 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63