#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 2.31 0.37 7.55 0.00 -1.26 -5.15 107.32 111.14 1j8i s GLY 2 Ca 0.00 -1.86 -0.10 0.00 0.00 0.00 0.00 44.72 42.76 1j8i s GLY 2 CO 0.00 -1.86 0.67 1.44 0.00 0.00 0.00 173.10 173.34 1j8i n SER 3 N -1.41 -1.92 -4.49 1.64 7.64 -1.26 -5.17 113.62 108.64 1j8i n SER 3 Ca -0.00 -2.69 -0.29 0.00 1.01 0.00 0.00 58.87 56.90 1j8i n SER 3 Cb 0.64 3.31 0.16 0.00 -1.01 0.00 0.00 64.21 67.31 1j8i n SER 3 CO 0.00 0.00 0.00 -1.83 -3.01 0.00 0.00 175.04 170.20 1j8i s GLU 4 N -2.35 0.60 -1.26 1.43 1.03 -1.26 -4.12 118.70 112.77 1j8i s GLU 4 Ca 0.21 0.11 -0.30 0.00 0.03 0.00 0.00 54.97 55.01 1j8i s GLU 4 Cb -0.03 -1.79 0.04 0.00 -0.80 0.00 0.00 34.13 31.54 1j8i s GLU 4 CO 0.15 -2.53 0.59 1.55 -1.33 0.00 0.00 175.26 173.69 1j8i n VAL 5 N -3.96 -2.54 0.06 1.83 3.14 -1.26 -4.74 118.33 110.86 1j8i n VAL 5 Ca 0.09 -0.60 0.20 0.00 -2.96 0.00 0.00 64.34 61.08 1j8i n VAL 5 Cb 0.59 -2.15 0.73 0.00 -1.06 0.00 0.00 33.84 31.96 1j8i n VAL 5 CO 0.00 0.00 0.00 -1.28 -6.46 0.00 0.00 176.83 169.09 1j8i h SER 6 N -2.53 0.00 0.00 6.55 0.87 -2.04 -3.33 113.55 113.07 1j8i h SER 6 Ca -0.71 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 59.85 1j8i h SER 6 Cb 1.41 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.37 1j8i h SER 6 CO 0.54 0.00 -0.40 -0.67 -0.53 0.00 0.00 176.83 175.77 1j8i n ASP 7 N -4.06 0.00 -0.31 6.23 -0.08 -1.26 -5.12 116.55 111.96 1j8i n ASP 7 Ca 0.08 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.36 1j8i n ASP 7 Cb 0.57 0.00 0.00 0.00 2.34 0.00 0.00 41.12 44.03 1j8i n ASP 7 CO 0.00 0.00 0.00 2.29 0.12 0.00 0.00 177.20 179.61 1j8i n LYS 8 N -2.71 0.00 0.01 -0.67 2.85 -1.25 -5.08 118.16 111.31 1j8i n LYS 8 Ca 0.00 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.26 1j8i n LYS 8 Cb 0.20 0.00 0.00 0.00 -0.65 0.00 0.00 35.03 34.58 1j8i n LYS 8 CO 0.00 0.00 0.00 -2.13 -0.05 0.00 0.00 177.40 175.22 1j8i n ARG 9 N 0.00 0.00 -0.01 -1.58 3.00 -1.26 -4.50 116.66 112.31 1j8i n ARG 9 Ca 0.00 0.00 -0.04 0.00 -0.00 0.00 0.00 57.85 57.81 1j8i n ARG 9 Cb 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 32.46 32.41 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 -2.61 1.20 -2.86 5.15 -1.04 -1.26 -5.11 114.28 107.75 1j8i n THR 10 Ca 0.00 0.24 0.00 0.00 -2.04 0.00 0.00 64.05 62.25 1j8i n THR 10 Cb 0.00 -1.82 0.00 0.00 -1.82 0.00 0.00 70.33 66.69 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 0.00 0.00 -2.93 0.00 0.31 -1.26 -4.87 118.33 109.58 1j8i n VAL 12 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 1j8i n VAL 12 Cb 0.00 -0.52 0.00 0.00 -0.91 0.00 0.00 33.84 32.41 1j8i n VAL 12 CO 0.00 0.00 0.00 -0.24 -1.32 0.00 0.00 176.83 175.27 1j8i n SER 13 N -0.66 1.23 -4.28 4.52 2.88 -1.26 -5.00 113.62 111.04 1j8i n SER 13 Ca 0.00 -0.31 -0.41 0.00 -1.33 0.00 0.00 58.87 56.82 1j8i n SER 13 Cb 0.00 0.00 -0.10 0.00 -0.75 0.00 0.00 64.21 63.36 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 5.19 0.00 2.46 1.43 -1.26 -4.17 118.68 122.34 1j8i s LEU 14 Ca 0.00 -1.48 0.00 0.00 -1.03 0.00 0.00 54.13 51.62 1j8i s LEU 14 Cb 0.00 -2.01 0.00 0.00 0.03 0.00 0.00 46.19 44.21 1j8i s LEU 14 CO 0.00 -0.55 0.00 0.41 0.23 0.00 0.00 176.35 176.44 1j8i n THR 15 N 4.94 0.00 -0.84 5.49 -1.04 0.13 -4.65 114.28 118.32 1j8i n THR 15 Ca -0.10 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.91 1j8i n THR 15 Cb 0.43 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.94 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 0.00 12.58 5.66 -1.26 -4.96 114.28 126.30 1j8i n THR 16 Ca 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.00 1j8i n THR 16 Cb 0.00 -0.12 0.00 0.00 -1.55 0.00 0.00 70.33 68.66 1j8i n THR 16 CO 0.00 0.00 0.00 1.67 -3.05 0.00 0.00 175.07 173.69 1j8i n GLN 17 N -2.84 0.00 -1.72 1.09 7.27 -1.26 -5.07 117.38 114.84 1j8i n GLN 17 Ca 0.00 0.00 -0.18 0.00 0.07 0.00 0.00 57.00 56.89 1j8i n GLN 17 Cb 0.00 0.00 -0.08 0.00 2.41 0.00 0.00 30.24 32.57 1j8i n GLN 17 CO 0.00 0.00 0.00 0.50 0.07 0.00 0.00 177.06 177.63 1j8i s ARG 18 N 0.00 1.69 0.39 3.69 3.52 -1.26 -4.89 118.95 122.09 1j8i s ARG 18 Ca 0.00 -0.21 -0.26 0.00 -0.13 0.00 0.00 55.73 55.13 1j8i s ARG 18 Cb 0.00 -4.96 -0.11 0.00 -1.56 0.00 0.00 34.95 28.32 1j8i s ARG 18 CO 0.00 -4.65 1.11 1.28 -0.81 0.00 0.00 175.30 172.22 1j8i n LEU 19 N 17.83 2.94 -4.61 -0.88 7.99 -1.26 -4.86 117.00 134.14 1j8i n LEU 19 Ca 0.44 1.10 -0.43 0.00 -0.01 0.00 0.00 56.01 57.10 1j8i n LEU 19 Cb 0.46 -1.39 -0.02 0.00 -0.11 0.00 0.00 43.42 42.35 1j8i n LEU 19 CO 0.59 -1.14 1.21 -2.16 -1.51 0.00 0.00 177.39 174.37 1j8i s PRO 20 N -1.97 3.71 0.33 3.23 0.04 -1.26 -4.88 135.00 134.20 1j8i s PRO 20 Ca 0.61 1.09 0.09 0.00 0.04 0.00 0.00 61.00 62.84 1j8i s PRO 20 Cb -0.57 -3.97 0.84 0.00 0.04 0.00 0.00 34.50 30.84 1j8i s PRO 20 CO 0.58 -1.39 1.79 0.28 0.04 0.00 0.00 177.00 178.30 1j8i h VAL 21 N 6.27 0.68 0.00 -0.36 2.07 -1.90 1.29 116.25 124.29 1j8i h VAL 21 Ca -0.27 -0.23 0.00 0.00 0.82 0.00 0.00 66.70 67.02 1j8i h VAL 21 Cb 1.11 -0.04 0.00 0.00 -1.52 0.00 0.00 31.29 30.83 1j8i h VAL 21 CO 1.06 0.12 0.14 -1.28 0.02 0.00 0.00 177.57 177.64 1j8i h SER 22 N 0.66 0.00 0.00 0.57 0.87 -1.99 0.46 113.55 114.12 1j8i h SER 22 Ca 0.56 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 61.12 1j8i h SER 22 Cb 1.02 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.98 1j8i h SER 22 CO -0.34 0.00 -1.16 0.54 -0.53 0.00 0.00 176.83 175.34 1j8i n ARG 23 N -2.54 1.45 -3.01 2.24 3.00 0.43 -4.97 116.66 113.26 1j8i n ARG 23 Ca -0.02 -0.07 -0.38 0.00 -0.01 0.00 0.00 57.85 57.38 1j8i n ARG 23 Cb 0.19 -1.22 -0.06 0.00 0.00 0.00 0.00 32.46 31.36 1j8i n ARG 23 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.63 178.05 1j8i s ILE 24 N -2.61 4.44 0.00 0.55 1.01 0.16 -1.62 121.20 123.13 1j8i s ILE 24 Ca -0.00 1.54 0.00 0.00 0.00 0.00 0.00 60.65 62.18 1j8i s ILE 24 Cb 0.09 -4.00 0.00 0.00 0.01 0.00 0.00 42.46 38.56 1j8i s ILE 24 CO 0.54 0.34 0.00 1.17 0.00 0.00 0.00 174.94 176.99 1j8i n LYS 25 N 1.08 0.00 -4.65 2.79 0.00 0.29 -4.81 118.16 112.86 1j8i n LYS 25 Ca -0.03 0.00 -0.29 0.00 0.00 0.00 0.00 58.31 57.98 1j8i n LYS 25 Cb 0.50 -0.05 -0.09 0.00 0.00 0.00 0.00 35.03 35.39 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 -0.12 1.24 0.07 3.15 -1.32 -0.93 -4.64 115.64 113.10 1j8i s THR 26 Ca 0.00 -2.00 -0.06 0.00 -1.21 0.00 0.00 61.69 58.42 1j8i s THR 26 Cb 0.00 -2.44 -0.02 0.00 -1.51 0.00 0.00 72.50 68.53 1j8i s THR 26 CO 0.00 0.00 0.11 -0.72 -2.21 0.00 0.00 174.62 171.80 1j8i s TYR 27 N -2.95 0.28 -0.06 9.09 1.13 -1.26 0.21 117.35 123.79 1j8i s TYR 27 Ca 0.19 -0.75 -0.01 0.00 -1.41 0.00 0.00 57.07 55.08 1j8i s TYR 27 Cb 0.04 -0.18 0.03 0.00 -1.10 0.00 0.00 41.96 40.75 1j8i s TYR 27 CO 0.10 -0.48 0.01 0.99 -2.51 0.00 0.00 175.55 173.66 1j8i s THR 28 N -3.83 0.28 -0.16 -3.49 2.01 0.50 -4.92 115.64 106.02 1j8i s THR 28 Ca 0.05 0.18 -0.08 0.00 0.31 0.00 0.00 61.69 62.16 1j8i s THR 28 Cb 0.06 -0.46 -0.04 0.00 0.01 0.00 0.00 72.50 72.07 1j8i s THR 28 CO -0.10 0.24 0.10 -0.63 -0.69 0.00 0.00 174.62 173.54 1j8i s ILE 29 N 2.00 5.15 0.30 1.82 1.01 -1.26 0.18 121.20 130.41 1j8i s ILE 29 Ca 0.05 0.09 0.03 0.00 0.00 0.00 0.00 60.65 60.82 1j8i s ILE 29 Cb -0.12 -3.30 -0.03 0.00 0.01 0.00 0.00 42.46 39.02 1j8i s ILE 29 CO -0.05 0.51 0.47 0.42 0.00 0.00 0.00 174.94 176.29 1j8i s THR 30 N -0.12 5.06 -0.00 2.92 -4.23 0.23 -4.94 115.64 114.56 1j8i s THR 30 Ca 0.09 -0.72 0.01 0.00 -1.18 0.00 0.00 61.69 59.88 1j8i s THR 30 Cb -0.12 -3.82 -0.01 0.00 1.34 0.00 0.00 72.50 69.89 1j8i s THR 30 CO 0.01 -0.43 0.02 -0.62 -0.54 0.00 0.00 174.62 173.06 1j8i n GLU 31 N -1.63 0.20 -0.32 3.99 4.71 -1.26 -3.74 120.64 122.59 1j8i n GLU 31 Ca -0.06 -0.01 -0.08 0.00 -0.01 0.00 0.00 57.16 57.00 1j8i n GLU 31 Cb 0.57 -1.02 0.06 0.00 -1.01 0.00 0.00 31.44 30.04 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 2.47 -2.30 0.65 0.62 0.00 -1.26 -4.49 105.19 100.88 1j8i n GLY 32 Ca -0.00 -1.50 0.46 0.00 0.00 0.00 0.00 46.02 44.97 1j8i n GLY 32 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1j8i h SER 33 N -1.29 0.00 0.57 1.61 0.02 -2.05 0.87 113.55 113.29 1j8i h SER 33 Ca -0.11 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 60.81 1j8i h SER 33 Cb 0.33 0.00 0.01 0.00 0.14 0.00 0.00 62.40 62.88 1j8i h SER 33 CO 0.07 0.00 -0.27 0.25 -1.14 0.00 0.00 176.83 175.74 1j8i h LEU 34 N 0.00 -0.65 -3.80 5.07 6.46 -1.93 -3.46 115.31 117.00 1j8i h LEU 34 Ca 0.79 -0.03 -0.49 0.00 -0.12 0.00 0.00 57.88 58.02 1j8i h LEU 34 Cb 3.37 0.17 -0.01 0.00 -0.73 0.00 0.00 40.66 43.46 1j8i h LEU 34 CO -0.01 -0.35 -0.89 -1.14 -0.62 0.00 0.00 178.44 175.43 1j8i n ARG 35 N -5.36 -0.58 -4.07 1.25 0.63 0.30 -4.94 116.66 103.90 1j8i n ARG 35 Ca -0.12 0.14 -0.09 0.00 -0.92 0.00 0.00 57.85 56.86 1j8i n ARG 35 Cb 0.34 -1.92 -0.10 0.00 0.45 0.00 0.00 32.46 31.22 1j8i n ARG 35 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1j8i s ALA 36 N -3.50 0.49 -0.30 5.13 0.00 -1.25 -4.72 121.76 117.61 1j8i s ALA 36 Ca 0.31 -1.01 -0.14 0.00 0.00 0.00 0.00 51.96 51.12 1j8i s ALA 36 Cb -0.17 0.19 -0.03 0.00 0.00 0.00 0.00 23.12 23.10 1j8i s ALA 36 CO 0.82 -0.24 0.33 0.14 0.00 0.00 0.00 175.76 176.81 1j8i s VAL 37 N -2.86 5.20 -0.15 0.00 -7.23 0.28 -0.60 120.40 115.03 1j8i s VAL 37 Ca -0.01 0.30 -0.13 0.00 -1.81 0.00 0.00 61.98 60.34 1j8i s VAL 37 Cb 0.00 -3.71 -0.05 0.00 0.56 0.00 0.00 36.38 33.19 1j8i s VAL 37 CO -0.05 0.09 0.26 -0.63 -0.31 0.00 0.00 175.10 174.46 1j8i s ILE 38 N 1.99 5.32 -0.22 -0.62 -1.09 0.49 0.58 121.20 127.64 1j8i s ILE 38 Ca 0.12 0.49 -0.04 0.00 -2.23 0.00 0.00 60.65 58.99 1j8i s ILE 38 Cb -0.16 -3.60 -0.01 0.00 -1.58 0.00 0.00 42.46 37.12 1j8i s ILE 38 CO 0.11 0.43 -0.04 -0.36 -1.23 0.00 0.00 174.94 173.84 1j8i s PHE 39 N 0.24 2.96 -0.21 3.97 0.08 -0.42 0.19 117.98 124.79 1j8i s PHE 39 Ca 0.16 -0.98 -0.12 0.00 0.12 0.00 0.00 56.93 56.10 1j8i s PHE 39 Cb -0.13 -2.10 -0.05 0.00 -0.57 0.00 0.00 43.02 40.17 1j8i s PHE 39 CO 0.04 -0.56 0.22 0.42 -0.10 0.00 0.00 175.22 175.24 1j8i s ILE 40 N 1.47 5.33 0.33 0.64 1.01 0.56 -1.34 121.20 129.20 1j8i s ILE 40 Ca 0.05 0.36 0.06 0.00 0.00 0.00 0.00 60.65 61.13 1j8i s ILE 40 Cb -0.14 -3.56 -0.01 0.00 0.01 0.00 0.00 42.46 38.75 1j8i s ILE 40 CO -0.03 0.36 0.47 0.42 0.00 0.00 0.00 174.94 176.16 1j8i s THR 41 N 0.80 4.14 0.24 2.92 -4.23 -0.95 0.11 115.64 118.66 1j8i s THR 41 Ca 0.12 -0.98 -0.05 0.00 -1.18 0.00 0.00 61.69 59.59 1j8i s THR 41 Cb -0.13 -3.44 0.20 0.00 1.34 0.00 0.00 72.50 70.47 1j8i s THR 41 CO 0.03 -0.17 1.74 0.11 -0.54 0.00 0.00 174.62 175.79 1j8i h LYS 42 N 0.90 0.46 0.00 3.99 6.56 -1.62 0.78 116.57 127.64 1j8i h LYS 42 Ca -0.46 -0.03 0.00 0.00 -1.06 0.00 0.00 60.65 59.10 1j8i h LYS 42 Cb 1.25 -0.10 0.00 0.00 -0.57 0.00 0.00 32.23 32.81 1j8i h LYS 42 CO 0.53 0.31 0.25 -0.09 -2.06 0.00 0.00 179.45 178.39 1j8i h ARG 43 N 0.48 0.00 0.00 3.15 2.43 -1.95 -3.44 114.38 115.05 1j8i h ARG 43 Ca 0.39 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.56 1j8i h ARG 43 Cb 0.54 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.09 1j8i h ARG 43 CO -0.36 0.00 0.00 0.41 -1.51 0.00 0.00 179.97 178.51 1j8i n GLY 44 N -1.22 0.77 3.65 2.80 0.00 0.27 -5.03 105.19 106.44 1j8i n GLY 44 Ca -0.02 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.57 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 4.04 -0.20 0.99 2.96 -1.25 -4.79 118.68 120.44 1j8i s LEU 45 Ca 0.00 1.23 -0.18 0.00 -0.22 0.00 0.00 54.13 54.97 1j8i s LEU 45 Cb 0.00 -3.51 -0.03 0.00 0.50 0.00 0.00 46.19 43.14 1j8i s LEU 45 CO 0.00 -0.73 0.49 -0.54 -1.32 0.00 0.00 176.35 174.25 1j8i s LYS 46 N 3.33 4.19 0.43 1.98 1.02 -1.26 -2.25 119.74 127.18 1j8i s LYS 46 Ca 0.44 0.36 0.06 0.00 0.02 0.00 0.00 55.97 56.85 1j8i s LYS 46 Cb -0.14 -3.55 -0.06 0.00 -0.52 0.00 0.00 37.83 33.56 1j8i s LYS 46 CO 0.09 -0.12 0.07 0.54 -0.92 0.00 0.00 175.35 175.01 1j8i s VAL 47 N 1.54 1.94 0.03 3.17 0.11 -0.45 -4.21 120.40 122.53 1j8i s VAL 47 Ca 0.23 -1.91 0.07 0.00 -2.93 0.00 0.00 61.98 57.44 1j8i s VAL 47 Cb -0.15 -2.85 -0.02 0.00 -1.53 0.00 0.00 36.38 31.82 1j8i s VAL 47 CO 0.09 0.00 -0.20 0.00 -3.33 0.00 0.00 175.10 171.66 1j8i s ALA 49 N -0.74 -0.06 -0.05 0.00 0.00 0.20 0.20 121.76 121.31 1j8i s ALA 49 Ca 0.07 -0.54 -0.24 0.00 0.00 0.00 0.00 51.96 51.25 1j8i s ALA 49 Cb -0.09 0.23 -0.04 0.00 0.00 0.00 0.00 23.12 23.23 1j8i s ALA 49 CO 0.01 -0.30 0.74 -0.51 0.00 0.00 0.00 175.76 175.70 1j8i s ASP 50 N -2.03 7.05 0.00 0.00 1.01 -1.26 -0.56 116.67 120.88 1j8i s ASP 50 Ca -0.06 1.27 0.21 0.00 0.71 0.00 0.00 52.55 54.68 1j8i s ASP 50 Cb -0.02 -2.43 1.27 0.00 1.01 0.00 0.00 42.92 42.75 1j8i s ASP 50 CO -0.04 -0.12 1.68 -0.81 0.21 0.00 0.00 175.17 176.10 1j8i n PRO 51 N 3.68 0.75 0.00 8.23 -0.04 -1.26 -2.51 135.00 143.85 1j8i n PRO 51 Ca -0.01 0.00 0.14 0.00 -0.04 0.00 0.00 63.50 63.59 1j8i n PRO 51 Cb 0.51 -1.44 0.62 0.00 -0.04 0.00 0.00 33.50 33.15 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 -0.94 0.24 -3.11 0.54 -0.06 -1.26 -4.76 117.38 108.02 1j8i n GLN 52 Ca 0.16 -0.04 -0.40 0.00 -2.00 0.00 0.00 57.00 54.73 1j8i n GLN 52 Cb 0.07 -1.50 -0.05 0.00 -4.06 0.00 0.00 30.24 24.70 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 -2.79 3.44 0.17 1.69 0.00 -1.04 -4.95 121.76 118.27 1j8i s ALA 53 Ca 0.21 -0.06 -0.07 0.00 0.00 0.00 0.00 51.96 52.03 1j8i s ALA 53 Cb 0.19 -2.91 0.04 0.00 0.00 0.00 0.00 23.12 20.44 1j8i s ALA 53 CO 0.52 -0.26 1.50 1.15 0.00 0.00 0.00 175.76 178.67 1j8i h THR 54 N 4.91 1.29 -0.28 0.00 2.02 -1.91 -2.59 112.91 116.35 1j8i h THR 54 Ca -0.37 -1.63 -0.00 0.00 0.77 0.00 0.00 66.41 65.18 1j8i h THR 54 Cb 1.17 1.52 -0.01 0.00 -1.74 0.00 0.00 68.15 69.09 1j8i h THR 54 CO 0.77 0.53 0.17 4.11 0.37 0.00 0.00 175.52 181.46 1j8i h TRP 55 N 0.63 0.36 -0.15 3.16 5.08 -1.98 0.41 115.95 123.46 1j8i h TRP 55 Ca 0.04 0.01 -0.02 0.00 1.08 0.00 0.00 58.89 60.00 1j8i h TRP 55 Cb 1.01 -0.12 -0.01 0.00 -3.00 0.00 0.00 29.16 27.05 1j8i h TRP 55 CO 0.06 0.24 0.02 0.28 -1.28 0.00 0.00 178.44 177.76 1j8i h VAL 56 N 0.38 1.22 -0.46 0.12 2.07 -1.81 0.19 116.25 117.96 1j8i h VAL 56 Ca 0.10 -0.72 -0.02 0.00 0.82 0.00 0.00 66.70 66.88 1j8i h VAL 56 Cb -0.02 1.42 -0.02 0.00 -1.52 0.00 0.00 31.29 31.15 1j8i h VAL 56 CO -0.02 0.21 0.19 0.03 0.02 0.00 0.00 177.57 178.01 1j8i h ARG 57 N 0.02 0.64 -0.24 1.57 3.08 -0.98 0.12 114.38 118.60 1j8i h ARG 57 Ca 0.04 -0.08 -0.10 0.00 0.07 0.00 0.00 59.98 59.91 1j8i h ARG 57 Cb 0.31 -0.12 -0.00 0.00 0.08 0.00 0.00 29.97 30.23 1j8i h ARG 57 CO 0.00 0.53 -0.24 0.22 -1.07 0.00 0.00 179.97 179.41 1j8i h ASP 58 N 0.64 0.63 -0.44 7.04 1.82 -0.64 -2.80 116.42 122.67 1j8i h ASP 58 Ca 0.16 -0.47 -0.04 0.00 -0.39 0.00 0.00 57.03 56.29 1j8i h ASP 58 Cb 0.11 -0.18 -0.02 0.00 0.68 0.00 0.00 39.33 39.92 1j8i h ASP 58 CO -0.02 0.97 0.15 0.58 -1.61 0.00 0.00 179.24 179.32 1j8i h VAL 59 N 0.30 1.20 -0.93 2.25 2.07 -0.02 -1.75 116.25 119.36 1j8i h VAL 59 Ca 0.04 -0.70 0.06 0.00 0.82 0.00 0.00 66.70 66.92 1j8i h VAL 59 Cb 0.80 0.66 -0.06 0.00 -1.52 0.00 0.00 31.29 31.17 1j8i h VAL 59 CO 0.06 0.26 0.59 0.58 0.02 0.00 0.00 177.57 179.08 1j8i h VAL 60 N 0.72 1.07 -0.60 2.57 2.07 -0.60 1.47 116.25 122.95 1j8i h VAL 60 Ca 0.17 -0.37 -0.08 0.00 0.82 0.00 0.00 66.70 67.24 1j8i h VAL 60 Cb 0.22 -0.10 -0.02 0.00 -1.52 0.00 0.00 31.29 29.87 1j8i h VAL 60 CO -0.01 0.20 0.06 -0.09 0.02 0.00 0.00 177.57 177.75 1j8i h ARG 61 N 1.08 1.02 -0.06 1.57 1.12 -1.08 0.87 114.38 118.88 1j8i h ARG 61 Ca 0.40 -0.29 -0.19 0.00 -1.11 0.00 0.00 59.98 58.79 1j8i h ARG 61 Cb 0.16 -0.11 -0.00 0.00 -0.01 0.00 0.00 29.97 30.01 1j8i h ARG 61 CO -0.17 0.97 -0.76 1.03 -3.11 0.00 0.00 179.97 177.94 1j8i h SER 62 N 0.92 0.47 -0.02 -3.80 0.87 -0.68 -2.50 113.55 108.80 1j8i h SER 62 Ca 0.18 -0.32 -0.03 0.00 -1.23 0.00 0.00 61.79 60.39 1j8i h SER 62 Cb 0.48 -0.14 0.00 0.00 -0.44 0.00 0.00 62.40 62.30 1j8i h SER 62 CO 0.02 1.06 -0.12 0.00 -0.53 0.00 0.00 176.83 177.26 1j8i h MET 63 N 0.26 0.12 -0.59 2.24 -0.00 0.23 -1.17 114.93 116.02 1j8i h MET 63 Ca -0.04 -0.10 0.09 0.00 -0.00 0.00 0.00 59.70 59.65 1j8i h MET 63 Cb 1.34 0.02 -0.07 0.00 -0.00 0.00 0.00 31.60 32.89 1j8i h MET 63 CO 0.13 0.77 0.22 0.22 -0.00 0.00 0.00 176.91 178.25 1j8i h ASP 64 N -0.49 0.23 0.71 -0.10 3.58 0.70 1.10 116.42 122.16 1j8i h ASP 64 Ca -0.01 0.07 -0.06 0.00 0.42 0.00 0.00 57.03 57.45 1j8i h ASP 64 Cb 0.79 0.05 -0.01 0.00 1.72 0.00 0.00 39.33 41.88 1j8i h ASP 64 CO 0.02 0.15 -0.27 0.08 -2.88 0.00 0.00 179.24 176.34 1j8i h ARG 65 N 0.41 0.00 0.10 0.28 0.11 -1.49 -2.67 114.38 111.12 1j8i h ARG 65 Ca 0.29 0.00 -0.27 0.00 0.10 0.00 0.00 59.98 60.10 1j8i h ARG 65 Cb 0.34 0.00 0.01 0.00 1.11 0.00 0.00 29.97 31.43 1j8i h ARG 65 CO -0.28 0.27 -1.18 -0.22 0.10 0.00 0.00 179.97 178.66 1j8i h LYS 66 N 0.00 0.42 -1.05 0.08 3.64 0.72 -3.17 116.57 117.21 1j8i h LYS 66 Ca -0.00 -0.59 -0.30 0.00 -1.27 0.00 0.00 60.65 58.49 1j8i h LYS 66 Cb 0.71 0.20 -0.17 0.00 -0.41 0.00 0.00 32.23 32.55 1j8i h LYS 66 CO 0.04 1.24 0.38 -1.13 -2.27 0.00 0.00 179.45 177.71 1j8i n SER 67 N -3.67 3.77 -0.00 4.20 3.41 0.35 -4.10 113.62 117.57 1j8i n SER 67 Ca -0.10 -2.93 -0.00 0.00 -0.26 0.00 0.00 58.87 55.58 1j8i n SER 67 Cb 0.97 -0.73 -0.00 0.00 -0.26 0.00 0.00 64.21 64.19 1j8i n SER 67 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 1j8i n ASN 68 N -0.36 0.09 -2.64 4.04 4.13 -1.08 -4.63 115.26 114.80 1j8i n ASN 68 Ca 0.34 0.13 -0.36 0.00 1.68 0.00 0.00 54.58 56.37 1j8i n ASN 68 Cb 1.10 -0.51 0.05 0.00 -1.54 0.00 0.00 39.78 38.87 1j8i n ASN 68 CO 0.00 0.00 0.00 1.07 0.28 0.00 0.00 177.26 178.61 1j8i n THR 69 N -2.48 3.39 -0.33 3.41 5.66 -1.26 -4.81 114.28 117.85 1j8i n THR 69 Ca -0.00 -3.98 -0.05 0.00 -3.05 0.00 0.00 64.05 56.96 1j8i n THR 69 Cb 0.02 -1.21 -0.03 0.00 -1.55 0.00 0.00 70.33 67.56 1j8i n THR 69 CO 0.00 0.00 0.00 -2.11 -3.05 0.00 0.00 175.07 169.91 1j8i n ARG 70 N -0.65 -0.28 -3.75 1.09 1.85 -1.26 -4.79 116.66 108.86 1j8i n ARG 70 Ca 0.54 1.26 -0.32 0.00 -1.00 0.00 0.00 57.85 58.33 1j8i n ARG 70 Cb 0.45 -1.86 0.03 0.00 -1.05 0.00 0.00 32.46 30.04 1j8i n ARG 70 CO 0.00 0.00 0.00 0.09 -0.01 0.00 0.00 177.63 177.71 1j8i n ASN 71 N -5.12 -4.51 -3.82 2.89 4.13 -1.26 -2.27 115.26 105.29 1j8i n ASN 71 Ca 0.05 -1.04 -0.27 0.00 1.68 0.00 0.00 54.58 55.00 1j8i n ASN 71 Cb 0.27 -3.18 0.00 0.00 -1.54 0.00 0.00 39.78 35.33 1j8i n ASN 71 CO 0.00 0.00 0.00 0.59 0.28 0.00 0.00 177.26 178.13 1j8i n ASN 72 N -2.67 -4.69 -0.28 6.41 4.13 -1.26 -4.74 115.26 112.16 1j8i n ASN 72 Ca -0.12 -1.01 -0.03 0.00 1.68 0.00 0.00 54.58 55.10 1j8i n ASN 72 Cb 0.60 -1.58 0.00 0.00 -1.54 0.00 0.00 39.78 37.26 1j8i n ASN 72 CO 0.00 0.00 0.00 0.80 0.28 0.00 0.00 177.26 178.34 1j8i n MET 73 N -2.83 -0.21 -3.65 3.52 1.56 -0.96 -4.55 117.12 109.99 1j8i n MET 73 Ca -0.31 1.10 -0.15 0.00 -0.27 0.00 0.00 57.70 58.07 1j8i n MET 73 Cb 0.68 -1.63 -0.08 0.00 2.15 0.00 0.00 33.22 34.35 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 -5.59 0.02 -0.43 1.12 -4.36 -1.26 -5.09 121.20 105.62 1j8i s ILE 74 Ca -0.10 -0.19 0.08 0.00 -0.26 0.00 0.00 60.65 60.19 1j8i s ILE 74 Cb 0.13 -0.79 0.30 0.00 1.25 0.00 0.00 42.46 43.35 1j8i s ILE 74 CO 0.49 -0.11 0.87 0.00 0.24 0.00 0.00 174.94 176.43 1j8i n GLN 75 N 1.45 0.91 -3.98 0.37 6.02 -1.26 -5.12 117.38 115.76 1j8i n GLN 75 Ca -0.19 -2.55 -0.09 0.00 -0.01 0.00 0.00 57.00 54.16 1j8i n GLN 75 Cb 0.56 -1.35 -0.04 0.00 1.02 0.00 0.00 30.24 30.43 1j8i n GLN 75 CO 0.00 0.00 0.00 0.95 -1.01 0.00 0.00 177.06 177.00 1j8i s THR 76 N -0.72 0.00 -0.50 5.09 -4.23 -1.26 -5.12 115.64 108.91 1j8i s THR 76 Ca 0.31 -1.36 0.06 0.00 -1.18 0.00 0.00 61.69 59.52 1j8i s THR 76 Cb 0.28 -2.28 0.22 0.00 1.34 0.00 0.00 72.50 72.06 1j8i s THR 76 CO -0.10 0.00 0.81 1.17 -0.54 0.00 0.00 174.62 175.96 1j8i n LYS 77 N -0.42 0.67 -2.53 3.99 3.00 -1.26 -5.15 118.16 116.47 1j8i n LYS 77 Ca -0.02 -1.90 -0.36 0.00 -0.00 0.00 0.00 58.31 56.03 1j8i n LYS 77 Cb 0.61 -1.47 -0.04 0.00 0.00 0.00 0.00 35.03 34.14 1j8i n LYS 77 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.40 176.15 1j8i s PRO 78 N 0.73 4.14 0.26 1.64 0.04 -1.26 -5.05 135.00 135.50 1j8i s PRO 78 Ca 0.31 1.53 -0.08 0.00 0.04 0.00 0.00 61.00 62.79 1j8i s PRO 78 Cb 0.13 -2.53 -0.01 0.00 0.04 0.00 0.00 34.50 32.14 1j8i s PRO 78 CO -0.16 -0.17 0.43 0.99 0.04 0.00 0.00 177.00 178.12 1j8i s THR 79 N -1.66 0.00 0.00 1.26 2.01 -1.26 -5.12 115.64 110.88 1j8i s THR 79 Ca 0.58 -1.54 0.00 0.00 0.31 0.00 0.00 61.69 61.04 1j8i s THR 79 Cb -0.22 -2.37 0.00 0.00 0.01 0.00 0.00 72.50 69.92 1j8i s THR 79 CO 0.28 0.00 0.00 0.61 -0.69 0.00 0.00 174.62 174.82 1j8i n GLY 80 N -0.41 -2.04 3.48 4.40 0.00 -1.26 -5.16 105.19 104.20 1j8i n GLY 80 Ca -0.01 0.99 -0.31 0.00 0.00 0.00 0.00 46.02 46.70 1j8i n GLY 80 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1j8i n THR 81 N 0.00 0.00 -3.64 2.61 -2.24 -1.26 -5.05 114.28 104.70 1j8i n THR 81 Ca 0.00 -0.24 -0.05 0.00 -2.27 0.00 0.00 64.05 61.49 1j8i n THR 81 Cb 0.00 -0.85 -0.07 0.00 -2.10 0.00 0.00 70.33 67.31 1j8i n THR 81 CO 0.00 0.00 0.00 -1.58 -0.57 0.00 0.00 175.07 172.92 1j8i s GLN 82 N -4.15 0.48 -0.02 -0.78 2.00 -1.26 -5.18 119.66 110.75 1j8i s GLN 82 Ca 0.64 0.78 -0.28 0.00 -2.00 0.00 0.00 55.36 54.49 1j8i s GLN 82 Cb -0.21 0.13 0.10 0.00 0.80 0.00 0.00 33.01 33.82 1j8i s GLN 82 CO 0.64 -0.09 0.84 -1.14 -0.50 0.00 0.00 175.29 175.04 1j8i s GLN 83 N 1.19 0.87 0.00 1.67 0.74 -1.26 -5.18 119.66 117.69 1j8i s GLN 83 Ca -0.07 -0.16 0.00 0.00 0.05 0.00 0.00 55.36 55.19 1j8i s GLN 83 Cb -0.04 0.40 0.00 0.00 1.10 0.00 0.00 33.01 34.47 1j8i s GLN 83 CO -0.14 -0.35 0.00 0.43 -0.55 0.00 0.00 175.29 174.68 1j8i n SER 84 N 0.10 0.00 -4.30 6.67 7.64 -1.26 -5.19 113.62 117.29 1j8i n SER 84 Ca -0.12 0.00 -0.19 0.00 1.01 0.00 0.00 58.87 59.57 1j8i n SER 84 Cb 0.61 0.00 -0.10 0.00 -1.01 0.00 0.00 64.21 63.71 1j8i n SER 84 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 1j8i s THR 85 N -2.00 0.73 0.40 0.44 2.01 -1.26 -5.16 115.64 110.80 1j8i s THR 85 Ca 0.00 -2.00 -0.04 0.00 0.31 0.00 0.00 61.69 59.96 1j8i s THR 85 Cb 0.00 -2.64 -0.04 0.00 0.01 0.00 0.00 72.50 69.83 1j8i s THR 85 CO 0.00 0.00 0.67 0.54 -0.69 0.00 0.00 174.62 175.14 1j8i s ASN 86 N -3.41 6.33 0.10 3.53 4.22 -1.26 -5.11 114.94 119.35 1j8i s ASN 86 Ca 0.36 0.76 0.02 0.00 -2.14 0.00 0.00 52.86 51.86 1j8i s ASN 86 Cb 0.07 -2.17 -0.04 0.00 1.28 0.00 0.00 41.25 40.39 1j8i s ASN 86 CO 0.15 -0.40 -0.07 0.42 -2.04 0.00 0.00 177.10 175.16 1j8i s THR 87 N -2.45 0.71 -0.30 0.54 -4.23 -1.26 -5.14 115.64 103.51 1j8i s THR 87 Ca 0.45 -1.93 -0.16 0.00 -1.18 0.00 0.00 61.69 58.87 1j8i s THR 87 Cb -0.10 -1.68 0.17 0.00 1.34 0.00 0.00 72.50 72.24 1j8i s THR 87 CO 0.38 -0.86 1.15 0.00 -0.54 0.00 0.00 174.62 174.75 1j8i s ALA 88 N -3.58 -3.67 -0.26 3.99 0.00 -1.26 -5.15 121.76 111.83 1j8i s ALA 88 Ca 0.12 1.36 -0.05 0.00 0.00 0.00 0.00 51.96 53.39 1j8i s ALA 88 Cb 0.05 -2.56 0.14 0.00 0.00 0.00 0.00 23.12 20.75 1j8i s ALA 88 CO -0.04 -1.47 0.51 0.54 0.00 0.00 0.00 175.76 175.30 1j8i s VAL 89 N 2.95 -0.82 0.02 0.00 0.11 -1.26 -5.16 120.40 116.24 1j8i s VAL 89 Ca -0.06 0.02 -0.06 0.00 -2.93 0.00 0.00 61.98 58.95 1j8i s VAL 89 Cb -0.09 -0.88 -0.00 0.00 -1.53 0.00 0.00 36.38 33.88 1j8i s VAL 89 CO -0.09 -0.01 0.12 -0.89 -3.33 0.00 0.00 175.10 170.89 1j8i s THR 90 N 2.73 0.10 -0.11 5.04 2.01 -1.26 -5.15 115.64 119.00 1j8i s THR 90 Ca 0.08 -0.83 -0.01 0.00 0.31 0.00 0.00 61.69 61.23 1j8i s THR 90 Cb -0.14 -0.58 -0.03 0.00 0.01 0.00 0.00 72.50 71.77 1j8i s THR 90 CO -0.17 -0.46 -0.06 -0.22 -0.69 0.00 0.00 174.62 173.02 1j8i s LEU 91 N -1.64 3.16 0.24 4.42 2.96 -1.26 -5.11 118.68 121.45 1j8i s LEU 91 Ca -0.12 -0.10 -0.10 0.00 -0.22 0.00 0.00 54.13 53.59 1j8i s LEU 91 Cb -0.06 -1.72 -0.07 0.00 0.50 0.00 0.00 46.19 44.84 1j8i s LEU 91 CO -0.01 0.26 0.57 0.28 -1.32 0.00 0.00 176.35 176.13 1j8i s THR 92 N -0.16 4.90 0.00 3.68 -1.32 -1.26 -5.38 115.64 116.11 1j8i s THR 92 Ca 0.02 0.52 0.00 0.00 -1.21 0.00 0.00 61.69 61.02 1j8i s THR 92 Cb -0.13 -3.62 0.00 0.00 -1.51 0.00 0.00 72.50 67.24 1j8i s THR 92 CO 0.03 -0.09 0.00 0.61 -2.21 0.00 0.00 174.62 172.96