#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 0.21 0.00 2.92 0.00 -1.26 -5.18 107.32 104.01 1j8i s GLY 2 Ca 0.00 3.28 0.00 0.00 0.00 0.00 0.00 44.72 48.00 1j8i s GLY 2 CO 0.00 1.90 0.00 1.44 0.00 0.00 0.00 173.10 176.44 1j8i n SER 3 N 1.74 0.00 -4.14 1.64 7.64 -1.26 -5.16 113.62 114.08 1j8i n SER 3 Ca -0.11 0.00 -0.30 0.00 1.01 0.00 0.00 58.87 59.48 1j8i n SER 3 Cb 0.57 0.00 0.20 0.00 -1.01 0.00 0.00 64.21 63.97 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 -0.95 -0.14 -0.11 1.43 1.03 -1.26 -4.51 118.70 114.19 1j8i s GLU 4 Ca 0.00 -0.07 -0.10 0.00 0.03 0.00 0.00 54.97 54.83 1j8i s GLU 4 Cb 0.00 -1.72 0.01 0.00 -0.80 0.00 0.00 34.13 31.62 1j8i s GLU 4 CO 0.00 -2.99 0.16 1.55 -1.33 0.00 0.00 175.26 172.65 1j8i n VAL 5 N -4.25 -2.11 0.88 1.83 3.14 -1.26 -4.86 118.33 111.70 1j8i n VAL 5 Ca 0.12 0.31 0.09 0.00 -2.96 0.00 0.00 64.34 61.90 1j8i n VAL 5 Cb 0.59 -2.61 -0.07 0.00 -1.06 0.00 0.00 33.84 30.70 1j8i n VAL 5 CO 0.00 0.00 0.00 -0.24 -6.46 0.00 0.00 176.83 170.13 1j8i n SER 6 N 0.94 1.26 0.00 6.55 2.88 -1.26 -4.65 113.62 119.34 1j8i n SER 6 Ca -0.02 -1.13 0.00 0.00 -1.33 0.00 0.00 58.87 56.39 1j8i n SER 6 Cb 0.46 0.80 0.00 0.00 -0.75 0.00 0.00 64.21 64.72 1j8i n SER 6 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1j8i n ASP 7 N -0.91 0.61 0.00 -3.46 9.92 -1.26 -5.16 116.55 116.29 1j8i n ASP 7 Ca 0.05 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.31 1j8i n ASP 7 Cb 0.34 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.82 1j8i n ASP 7 CO 0.00 0.00 0.00 1.17 0.13 0.00 0.00 177.20 178.50 1j8i n LYS 8 N -2.30 0.00 -0.02 -1.24 4.81 -1.26 -4.65 118.16 113.50 1j8i n LYS 8 Ca 0.00 0.00 -0.02 0.00 -0.87 0.00 0.00 58.31 57.42 1j8i n LYS 8 Cb 0.17 0.00 -0.01 0.00 0.02 0.00 0.00 35.03 35.21 1j8i n LYS 8 CO 0.00 0.00 0.00 -2.13 1.17 0.00 0.00 177.40 176.44 1j8i n ARG 9 N -0.89 0.14 0.00 1.64 0.63 -1.26 -4.79 116.66 112.13 1j8i n ARG 9 Ca 0.00 0.31 0.00 0.00 -0.92 0.00 0.00 57.85 57.24 1j8i n ARG 9 Cb 0.00 -1.02 0.00 0.00 0.45 0.00 0.00 32.46 31.89 1j8i n ARG 9 CO 0.00 0.00 0.00 2.41 -2.51 0.00 0.00 177.63 177.53 1j8i n THR 10 N -3.01 0.00 -2.33 5.15 -1.04 -1.26 -4.84 114.28 106.95 1j8i n THR 10 Ca -0.02 0.79 0.00 0.00 -2.04 0.00 0.00 64.05 62.77 1j8i n THR 10 Cb 0.09 -1.71 0.00 0.00 -1.82 0.00 0.00 70.33 66.90 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 -2.84 0.00 0.24 -1.26 -4.91 118.33 109.56 1j8i n VAL 12 Ca 0.00 0.08 0.00 0.00 -2.04 0.00 0.00 64.34 62.38 1j8i n VAL 12 Cb 0.00 -0.91 0.00 0.00 -1.47 0.00 0.00 33.84 31.46 1j8i n VAL 12 CO 0.00 0.00 0.00 -0.24 -2.14 0.00 0.00 176.83 174.45 1j8i n SER 13 N -1.76 0.98 -4.13 -1.34 2.88 -1.26 -5.08 113.62 103.91 1j8i n SER 13 Ca 0.00 -0.35 -0.37 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 5.35 0.00 2.46 1.43 -1.26 -4.46 118.68 122.20 1j8i s LEU 14 Ca 0.00 -2.19 0.00 0.00 -1.03 0.00 0.00 54.13 50.91 1j8i s LEU 14 Cb 0.00 -1.87 0.00 0.00 0.03 0.00 0.00 46.19 44.35 1j8i s LEU 14 CO 0.00 -0.54 0.00 0.41 0.23 0.00 0.00 176.35 176.45 1j8i n THR 15 N 4.41 0.00 -0.22 5.49 -1.04 -0.92 -4.72 114.28 117.29 1j8i n THR 15 Ca -0.01 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.00 1j8i n THR 15 Cb 0.41 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.92 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 -3.43 12.58 5.66 -1.26 -4.92 114.28 122.91 1j8i n THR 16 Ca 0.00 0.00 -0.27 0.00 -3.05 0.00 0.00 64.05 60.73 1j8i n THR 16 Cb 0.00 0.00 -0.11 0.00 -1.55 0.00 0.00 70.33 68.67 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 -0.14 0.59 -1.00 1.09 -2.07 -1.26 -5.06 119.66 111.81 1j8i s GLN 17 Ca 0.00 -1.32 -0.24 0.00 -1.82 0.00 0.00 55.36 51.98 1j8i s GLN 17 Cb 0.00 -1.20 -0.05 0.00 -1.09 0.00 0.00 33.01 30.66 1j8i s GLN 17 CO 0.00 -1.23 1.92 0.50 -1.32 0.00 0.00 175.29 175.17 1j8i s ARG 18 N 1.03 2.59 0.28 9.60 3.52 -1.26 -4.94 118.95 129.78 1j8i s ARG 18 Ca 0.19 -0.60 -0.26 0.00 -0.13 0.00 0.00 55.73 54.93 1j8i s ARG 18 Cb -0.19 -5.13 -0.09 0.00 -1.56 0.00 0.00 34.95 27.97 1j8i s ARG 18 CO -0.01 -3.50 0.91 -0.51 -0.81 0.00 0.00 175.30 171.37 1j8i s LEU 19 N 10.09 4.44 0.24 -0.88 1.02 -1.26 -5.02 118.68 127.32 1j8i s LEU 19 Ca 0.68 1.81 -0.30 0.00 0.02 0.00 0.00 54.13 56.34 1j8i s LEU 19 Cb -0.05 -3.80 -0.09 0.00 0.02 0.00 0.00 46.19 42.27 1j8i s LEU 19 CO 0.03 0.03 1.09 -2.16 0.02 0.00 0.00 176.35 175.36 1j8i s PRO 20 N -1.74 4.63 0.50 1.29 0.04 -1.26 -4.91 135.00 133.56 1j8i s PRO 20 Ca 0.46 1.76 0.26 0.00 0.04 0.00 0.00 61.00 63.52 1j8i s PRO 20 Cb -0.21 -3.22 1.35 0.00 0.04 0.00 0.00 34.50 32.46 1j8i s PRO 20 CO 0.26 0.18 1.90 0.28 0.04 0.00 0.00 177.00 179.65 1j8i h VAL 21 N 3.32 0.62 0.00 -0.36 2.07 -1.93 1.13 116.25 121.10 1j8i h VAL 21 Ca -0.46 -0.04 -0.02 0.00 0.82 0.00 0.00 66.70 67.01 1j8i h VAL 21 Cb 1.21 0.49 -0.00 0.00 -1.52 0.00 0.00 31.29 31.47 1j8i h VAL 21 CO 0.69 0.02 -0.08 -1.28 0.02 0.00 0.00 177.57 176.95 1j8i h SER 22 N 0.12 0.00 0.07 0.57 0.87 -2.01 0.11 113.55 113.28 1j8i h SER 22 Ca 0.41 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.97 1j8i h SER 22 Cb 1.43 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.39 1j8i h SER 22 CO -0.06 0.08 -0.28 -1.14 -0.53 0.00 0.00 176.83 174.90 1j8i n ARG 23 N -3.97 1.28 -4.12 2.24 3.00 0.38 -4.89 116.66 110.58 1j8i n ARG 23 Ca -0.03 -0.93 -0.31 0.00 -0.00 0.00 0.00 57.85 56.59 1j8i n ARG 23 Cb 0.16 -1.48 -0.07 0.00 0.00 0.00 0.00 32.46 31.07 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 -2.36 4.29 0.00 5.15 1.01 0.37 -3.67 121.20 125.98 1j8i s ILE 24 Ca 0.24 -0.80 0.00 0.00 0.00 0.00 0.00 60.65 60.10 1j8i s ILE 24 Cb 0.19 -3.03 0.00 0.00 0.01 0.00 0.00 42.46 39.63 1j8i s ILE 24 CO 0.49 0.18 0.00 1.17 0.00 0.00 0.00 174.94 176.78 1j8i n LYS 25 N 0.70 0.00 -4.63 2.79 0.00 0.35 -4.73 118.16 112.64 1j8i n LYS 25 Ca -0.11 0.00 -0.28 0.00 0.00 0.00 0.00 58.31 57.92 1j8i n LYS 25 Cb 0.52 -0.10 -0.11 0.00 0.00 0.00 0.00 35.03 35.34 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 -0.25 1.92 0.04 3.15 -1.32 -0.84 -4.08 115.64 114.25 1j8i s THR 26 Ca 0.00 -2.00 -0.01 0.00 -1.21 0.00 0.00 61.69 58.47 1j8i s THR 26 Cb 0.00 -2.92 -0.03 0.00 -1.51 0.00 0.00 72.50 68.04 1j8i s THR 26 CO 0.00 0.00 -0.02 -0.72 -2.21 0.00 0.00 174.62 171.67 1j8i s TYR 27 N -2.73 0.39 -0.04 9.09 1.13 -1.26 0.77 117.35 124.70 1j8i s TYR 27 Ca 0.32 -0.81 -0.01 0.00 -1.41 0.00 0.00 57.07 55.16 1j8i s TYR 27 Cb 0.09 -0.29 0.03 0.00 -1.10 0.00 0.00 41.96 40.69 1j8i s TYR 27 CO 0.17 -0.30 0.03 0.99 -2.51 0.00 0.00 175.55 173.93 1j8i s THR 28 N -2.83 0.04 -0.14 -3.49 2.01 0.41 -4.95 115.64 106.69 1j8i s THR 28 Ca -0.03 0.29 -0.01 0.00 0.31 0.00 0.00 61.69 62.25 1j8i s THR 28 Cb 0.00 -0.24 -0.02 0.00 0.01 0.00 0.00 72.50 72.26 1j8i s THR 28 CO -0.06 0.18 -0.12 -0.63 -0.69 0.00 0.00 174.62 173.30 1j8i s ILE 29 N 1.80 3.16 0.33 1.82 1.01 -1.26 0.18 121.20 128.24 1j8i s ILE 29 Ca 0.01 -0.62 0.07 0.00 0.00 0.00 0.00 60.65 60.11 1j8i s ILE 29 Cb -0.12 -2.34 -0.01 0.00 0.01 0.00 0.00 42.46 39.99 1j8i s ILE 29 CO -0.03 0.52 0.42 0.42 0.00 0.00 0.00 174.94 176.26 1j8i s THR 30 N 0.39 3.97 -0.00 2.92 -4.23 -0.94 -4.98 115.64 112.77 1j8i s THR 30 Ca -0.09 -1.10 0.02 0.00 -1.18 0.00 0.00 61.69 59.34 1j8i s THR 30 Cb -0.16 -3.37 -0.03 0.00 1.34 0.00 0.00 72.50 70.29 1j8i s THR 30 CO 0.05 -0.17 0.04 -0.62 -0.54 0.00 0.00 174.62 173.38 1j8i n GLU 31 N -1.56 0.10 -0.15 3.99 4.71 -1.26 -3.82 120.64 122.65 1j8i n GLU 31 Ca -0.01 -0.01 -0.05 0.00 -0.01 0.00 0.00 57.16 57.07 1j8i n GLU 31 Cb 0.58 -1.04 0.05 0.00 -1.01 0.00 0.00 31.44 30.02 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 2.42 -2.79 0.59 0.62 0.00 -1.26 -4.43 105.19 100.34 1j8i n GLY 32 Ca -0.00 -1.41 0.38 0.00 0.00 0.00 0.00 46.02 44.99 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 -1.53 0.00 0.74 1.61 0.02 -2.05 0.61 113.55 112.96 1j8i h SER 33 Ca -0.07 0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 60.84 1j8i h SER 33 Cb 0.22 0.00 0.01 0.00 0.14 0.00 0.00 62.40 62.77 1j8i h SER 33 CO 0.05 0.00 -0.36 -0.07 -1.14 0.00 0.00 176.83 175.31 1j8i h LEU 34 N 0.00 -0.84 -2.41 5.07 3.38 -1.93 -3.46 115.31 115.13 1j8i h LEU 34 Ca 0.65 0.01 -0.54 0.00 0.09 0.00 0.00 57.88 58.09 1j8i h LEU 34 Cb 3.02 0.22 -0.15 0.00 0.09 0.00 0.00 40.66 43.83 1j8i h LEU 34 CO -0.01 -0.50 -0.85 -1.14 0.09 0.00 0.00 178.44 176.03 1j8i n ARG 35 N -5.46 -0.83 -4.24 1.13 0.63 0.21 -4.91 116.66 103.19 1j8i n ARG 35 Ca -0.13 0.06 -0.17 0.00 -0.92 0.00 0.00 57.85 56.69 1j8i n ARG 35 Cb 0.40 -2.91 -0.11 0.00 0.45 0.00 0.00 32.46 30.30 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 -4.12 1.49 -0.28 5.13 0.00 -1.25 -4.67 121.76 118.05 1j8i s ALA 36 Ca 0.08 -1.35 -0.14 0.00 0.00 0.00 0.00 51.96 50.54 1j8i s ALA 36 Cb -0.04 -0.04 -0.04 0.00 0.00 0.00 0.00 23.12 23.00 1j8i s ALA 36 CO 0.87 0.04 0.34 0.14 0.00 0.00 0.00 175.76 177.15 1j8i s VAL 37 N -2.49 5.20 -0.24 0.00 -7.23 0.78 -2.21 120.40 114.21 1j8i s VAL 37 Ca 0.11 0.43 -0.11 0.00 -1.81 0.00 0.00 61.98 60.61 1j8i s VAL 37 Cb -0.03 -3.68 -0.05 0.00 0.56 0.00 0.00 36.38 33.18 1j8i s VAL 37 CO 0.02 0.14 0.17 -0.63 -0.31 0.00 0.00 175.10 174.49 1j8i s ILE 38 N 2.01 5.35 -0.24 -0.62 -1.09 0.49 0.61 121.20 127.70 1j8i s ILE 38 Ca 0.13 0.19 -0.04 0.00 -2.23 0.00 0.00 60.65 58.70 1j8i s ILE 38 Cb -0.16 -3.51 0.00 0.00 -1.58 0.00 0.00 42.46 37.21 1j8i s ILE 38 CO 0.10 0.33 -0.02 -0.36 -1.23 0.00 0.00 174.94 173.77 1j8i s PHE 39 N 1.15 3.02 -0.17 3.97 0.08 0.36 0.16 117.98 126.54 1j8i s PHE 39 Ca 0.08 -1.06 -0.09 0.00 0.12 0.00 0.00 56.93 55.98 1j8i s PHE 39 Cb -0.14 -2.13 -0.05 0.00 -0.57 0.00 0.00 43.02 40.14 1j8i s PHE 39 CO 0.05 -0.59 0.12 0.42 -0.10 0.00 0.00 175.22 175.12 1j8i s ILE 40 N 1.45 5.31 0.35 0.64 1.01 0.23 -0.75 121.20 129.44 1j8i s ILE 40 Ca 0.04 0.15 0.06 0.00 0.00 0.00 0.00 60.65 60.90 1j8i s ILE 40 Cb -0.15 -3.38 -0.01 0.00 0.01 0.00 0.00 42.46 38.93 1j8i s ILE 40 CO -0.02 0.50 0.50 0.42 0.00 0.00 0.00 174.94 176.33 1j8i s THR 41 N -0.06 3.97 -0.93 2.92 -4.23 -0.54 0.13 115.64 116.90 1j8i s THR 41 Ca 0.09 -0.95 0.11 0.00 -1.18 0.00 0.00 61.69 59.76 1j8i s THR 41 Cb -0.11 -3.38 0.10 0.00 1.34 0.00 0.00 72.50 70.44 1j8i s THR 41 CO 0.00 -0.16 1.34 2.29 -0.54 0.00 0.00 174.62 177.56 1j8i n LYS 42 N -1.70 0.02 0.10 3.99 2.85 -1.24 -0.75 118.16 121.43 1j8i n LYS 42 Ca 0.01 0.35 0.12 0.00 -1.05 0.00 0.00 58.31 57.74 1j8i n LYS 42 Cb 0.58 -1.54 0.12 0.00 -0.65 0.00 0.00 35.03 33.54 1j8i n LYS 42 CO 0.00 0.00 0.00 -0.09 -0.05 0.00 0.00 177.40 177.26 1j8i h ARG 43 N 0.00 0.00 0.00 -1.58 2.43 -1.93 -3.47 114.38 109.83 1j8i h ARG 43 Ca 0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 1j8i h ARG 43 Cb 0.17 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.72 1j8i h ARG 43 CO 0.00 0.00 0.00 0.41 -1.51 0.00 0.00 179.97 178.87 1j8i n GLY 44 N 1.25 0.39 3.64 2.80 0.00 0.07 -5.05 105.19 108.29 1j8i n GLY 44 Ca 0.02 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.61 1j8i n GLY 44 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1j8i s LEU 45 N 0.00 3.97 -0.12 0.99 1.43 -1.26 -4.77 118.68 118.93 1j8i s LEU 45 Ca 0.00 1.12 -0.03 0.00 -1.03 0.00 0.00 54.13 54.19 1j8i s LEU 45 Cb 0.00 -3.53 -0.03 0.00 0.03 0.00 0.00 46.19 42.65 1j8i s LEU 45 CO 0.00 -0.83 -0.01 -1.59 0.23 0.00 0.00 176.35 174.16 1j8i s LYS 46 N 3.53 3.33 0.12 1.70 -2.85 -1.26 -1.46 119.74 122.85 1j8i s LYS 46 Ca 0.45 -0.44 0.04 0.00 -1.00 0.00 0.00 55.97 55.02 1j8i s LYS 46 Cb -0.13 -2.88 -0.04 0.00 -2.06 0.00 0.00 37.83 32.72 1j8i s LYS 46 CO 0.13 0.50 -0.11 0.54 0.10 0.00 0.00 175.35 176.51 1j8i s VAL 47 N -0.31 1.09 0.17 1.79 0.11 0.07 -4.56 120.40 118.75 1j8i s VAL 47 Ca 0.06 -1.80 0.06 0.00 -2.93 0.00 0.00 61.98 57.38 1j8i s VAL 47 Cb -0.12 -1.56 -0.04 0.00 -1.53 0.00 0.00 36.38 33.13 1j8i s VAL 47 CO 0.02 -0.60 0.07 0.00 -3.33 0.00 0.00 175.10 171.27 1j8i s ALA 49 N -1.76 -0.91 0.00 0.00 0.00 0.20 -2.16 121.76 117.13 1j8i s ALA 49 Ca 0.29 0.20 -0.30 0.00 0.00 0.00 0.00 51.96 52.16 1j8i s ALA 49 Cb -0.10 0.36 -0.03 0.00 0.00 0.00 0.00 23.12 23.35 1j8i s ALA 49 CO 0.21 -0.46 0.96 -0.51 0.00 0.00 0.00 175.76 175.97 1j8i s ASP 50 N -2.07 7.36 0.00 0.00 1.01 -1.26 -0.15 116.67 121.55 1j8i s ASP 50 Ca -0.05 1.64 0.17 0.00 0.71 0.00 0.00 52.55 55.02 1j8i s ASP 50 Cb -0.01 -2.56 1.00 0.00 1.01 0.00 0.00 42.92 42.37 1j8i s ASP 50 CO -0.03 -0.23 1.48 -0.81 0.21 0.00 0.00 175.17 175.79 1j8i n PRO 51 N 3.80 0.75 0.00 8.23 -0.04 -1.26 -2.58 135.00 143.89 1j8i n PRO 51 Ca 0.05 0.00 0.14 0.00 -0.04 0.00 0.00 63.50 63.65 1j8i n PRO 51 Cb 0.51 -1.35 0.60 0.00 -0.04 0.00 0.00 33.50 33.22 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 -0.85 0.08 -3.24 0.54 0.00 -1.26 -4.76 117.38 107.89 1j8i n GLN 52 Ca 0.13 -0.01 -0.38 0.00 -0.00 0.00 0.00 57.00 56.73 1j8i n GLN 52 Cb 0.06 -1.50 -0.06 0.00 0.00 0.00 0.00 30.24 28.74 1j8i n GLN 52 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1j8i s ALA 53 N -2.93 3.44 0.18 1.69 0.00 -1.07 -4.96 121.76 118.12 1j8i s ALA 53 Ca 0.16 -0.09 -0.06 0.00 0.00 0.00 0.00 51.96 51.97 1j8i s ALA 53 Cb 0.19 -2.73 0.09 0.00 0.00 0.00 0.00 23.12 20.66 1j8i s ALA 53 CO 0.53 -0.01 1.54 1.15 0.00 0.00 0.00 175.76 178.98 1j8i h THR 54 N 4.67 1.28 -0.64 0.00 2.02 -1.91 -1.73 112.91 116.61 1j8i h THR 54 Ca -0.41 -1.52 0.01 0.00 0.77 0.00 0.00 66.41 65.25 1j8i h THR 54 Cb 1.19 1.40 -0.03 0.00 -1.74 0.00 0.00 68.15 68.96 1j8i h THR 54 CO 0.75 0.50 0.42 4.11 0.37 0.00 0.00 175.52 181.67 1j8i h TRP 55 N 0.65 0.80 -0.10 3.16 5.08 -1.97 0.30 115.95 123.88 1j8i h TRP 55 Ca 0.06 0.02 -0.02 0.00 1.08 0.00 0.00 58.89 60.03 1j8i h TRP 55 Cb 0.91 -0.27 -0.00 0.00 -3.00 0.00 0.00 29.16 26.79 1j8i h TRP 55 CO 0.05 0.51 -0.04 0.28 -1.28 0.00 0.00 178.44 177.96 1j8i h VAL 56 N 0.87 1.31 -0.38 0.12 2.07 -1.81 -0.46 116.25 117.97 1j8i h VAL 56 Ca 0.23 -1.02 -0.00 0.00 0.82 0.00 0.00 66.70 66.73 1j8i h VAL 56 Cb -0.10 1.79 -0.02 0.00 -1.52 0.00 0.00 31.29 31.45 1j8i h VAL 56 CO -0.05 0.29 0.24 -0.09 0.02 0.00 0.00 177.57 177.97 1j8i h ARG 57 N -0.16 0.51 -0.23 1.57 2.43 -0.51 0.55 114.38 118.55 1j8i h ARG 57 Ca 0.02 -0.04 -0.09 0.00 -0.81 0.00 0.00 59.98 59.07 1j8i h ARG 57 Cb 0.47 -0.11 -0.00 0.00 -0.42 0.00 0.00 29.97 29.91 1j8i h ARG 57 CO 0.01 0.36 -0.21 0.22 -1.51 0.00 0.00 179.97 178.84 1j8i h ASP 58 N 0.52 0.58 -0.31 -3.80 3.58 -0.23 -1.90 116.42 114.87 1j8i h ASP 58 Ca 0.14 -0.47 -0.11 0.00 0.42 0.00 0.00 57.03 57.02 1j8i h ASP 58 Cb -0.03 -0.16 -0.02 0.00 1.72 0.00 0.00 39.33 40.84 1j8i h ASP 58 CO -0.03 0.93 -0.18 0.58 -2.88 0.00 0.00 179.24 177.66 1j8i h VAL 59 N 0.24 1.27 -0.98 2.25 2.07 -0.24 -2.58 116.25 118.27 1j8i h VAL 59 Ca 0.04 -1.27 0.02 0.00 0.82 0.00 0.00 66.70 66.31 1j8i h VAL 59 Cb 0.76 1.15 -0.05 0.00 -1.52 0.00 0.00 31.29 31.62 1j8i h VAL 59 CO 0.05 0.43 0.65 0.58 0.02 0.00 0.00 177.57 179.30 1j8i h VAL 60 N 0.68 1.23 -0.50 2.57 2.07 0.18 0.51 116.25 123.00 1j8i h VAL 60 Ca 0.10 -0.45 0.04 0.00 0.82 0.00 0.00 66.70 67.21 1j8i h VAL 60 Cb 0.67 -0.19 -0.04 0.00 -1.52 0.00 0.00 31.29 30.21 1j8i h VAL 60 CO 0.05 0.24 0.27 -0.09 0.02 0.00 0.00 177.57 178.06 1j8i h ARG 61 N 1.31 0.52 -0.10 1.57 9.65 -0.94 -2.34 114.38 124.05 1j8i h ARG 61 Ca 0.37 -0.03 -0.06 0.00 -1.10 0.00 0.00 59.98 59.16 1j8i h ARG 61 Cb -0.11 -0.12 -0.00 0.00 -1.39 0.00 0.00 29.97 28.35 1j8i h ARG 61 CO -0.09 0.34 -0.16 1.03 2.80 0.00 0.00 179.97 183.89 1j8i h SER 62 N 0.53 0.31 -0.99 -3.80 0.87 -1.16 -3.15 113.55 106.17 1j8i h SER 62 Ca 0.21 -0.54 0.35 0.00 -1.23 0.00 0.00 61.79 60.59 1j8i h SER 62 Cb 0.09 -0.09 -0.17 0.00 -0.44 0.00 0.00 62.40 61.79 1j8i h SER 62 CO -0.13 0.79 0.44 0.24 -0.53 0.00 0.00 176.83 177.63 1j8i h MET 63 N -0.15 0.12 -0.67 2.24 2.86 0.33 1.53 114.93 121.19 1j8i h MET 63 Ca 0.01 -0.01 0.03 0.00 -2.06 0.00 0.00 59.70 57.68 1j8i h MET 63 Cb 0.72 -0.03 -0.04 0.00 0.06 0.00 0.00 31.60 32.31 1j8i h MET 63 CO 0.04 0.08 0.41 0.22 1.06 0.00 0.00 176.91 178.71 1j8i h ASP 64 N 0.12 0.65 0.26 1.22 1.82 -1.38 0.40 116.42 119.51 1j8i h ASP 64 Ca 0.75 0.01 -0.14 0.00 -0.39 0.00 0.00 57.03 57.25 1j8i h ASP 64 Cb 1.80 -0.13 -0.01 0.00 0.68 0.00 0.00 39.33 41.67 1j8i h ASP 64 CO -0.73 0.45 -0.55 -0.09 -1.61 0.00 0.00 179.24 176.70 1j8i h ARG 65 N 0.79 0.31 -0.32 0.28 2.43 0.19 1.41 114.38 119.47 1j8i h ARG 65 Ca 0.27 -0.20 -0.11 0.00 -0.81 0.00 0.00 59.98 59.14 1j8i h ARG 65 Cb 0.05 0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.61 1j8i h ARG 65 CO -0.12 0.79 -0.25 -0.22 -1.51 0.00 0.00 179.97 178.65 1j8i h LYS 66 N 0.24 0.63 -0.67 0.20 3.64 0.68 -3.15 116.57 118.15 1j8i h LYS 66 Ca 0.00 -0.25 -0.48 0.00 -1.27 0.00 0.00 60.65 58.65 1j8i h LYS 66 Cb 1.05 -0.03 -0.41 0.00 -0.41 0.00 0.00 32.23 32.43 1j8i h LYS 66 CO 0.09 0.82 -0.86 0.45 -2.27 0.00 0.00 179.45 177.68 1j8i n SER 67 N -4.11 4.24 0.02 4.20 2.88 0.13 -4.79 113.62 116.20 1j8i n SER 67 Ca -0.00 -3.45 -0.13 0.00 -1.33 0.00 0.00 58.87 53.97 1j8i n SER 67 Cb 0.43 -0.37 -0.09 0.00 -0.75 0.00 0.00 64.21 63.43 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 2.22 -0.08 -2.10 -3.46 4.21 0.20 -2.59 115.58 113.97 1j8i h ASN 68 Ca 0.27 -0.41 -0.66 0.00 1.21 0.00 0.00 56.30 56.71 1j8i h ASN 68 Cb 1.48 0.02 -0.37 0.00 -1.12 0.00 0.00 38.32 38.33 1j8i h ASN 68 CO 0.64 0.38 -0.09 0.41 -1.29 0.00 0.00 177.43 177.48 1j8i n THR 69 N -4.91 3.71 0.00 2.81 -1.04 -1.26 -4.54 114.28 109.04 1j8i n THR 69 Ca -0.08 -5.42 0.00 0.00 -2.04 0.00 0.00 64.05 56.50 1j8i n THR 69 Cb 0.25 -1.39 0.00 0.00 -1.82 0.00 0.00 70.33 67.36 1j8i n THR 69 CO 0.00 0.00 0.00 -1.14 -0.64 0.00 0.00 175.07 173.29 1j8i n ARG 70 N -0.28 0.00 -0.22 -2.82 0.63 -1.25 -4.96 116.66 107.76 1j8i n ARG 70 Ca 0.39 0.00 -0.06 0.00 -0.92 0.00 0.00 57.85 57.26 1j8i n ARG 70 Cb 0.40 0.00 -0.05 0.00 0.45 0.00 0.00 32.46 33.25 1j8i n ARG 70 CO 0.00 0.00 0.00 -0.97 -2.51 0.00 0.00 177.63 174.15 1j8i h ASN 71 N 0.00 -1.17 0.00 6.15 -0.73 -1.70 -3.41 115.58 114.73 1j8i h ASN 71 Ca 0.00 0.18 0.00 0.00 1.87 0.00 0.00 56.30 58.35 1j8i h ASN 71 Cb 0.00 0.52 0.00 0.00 0.27 0.00 0.00 38.32 39.11 1j8i h ASN 71 CO 0.00 -0.13 0.00 -0.46 -0.37 0.00 0.00 177.43 176.47 1j8i n ASN 72 N -4.22 0.00 -2.03 1.15 6.94 -1.26 -5.03 115.26 110.81 1j8i n ASN 72 Ca 0.01 0.00 -0.13 0.00 -0.02 0.00 0.00 54.58 54.44 1j8i n ASN 72 Cb 0.14 0.00 -0.16 0.00 -2.36 0.00 0.00 39.78 37.40 1j8i n ASN 72 CO 0.00 0.00 0.00 1.15 -1.03 0.00 0.00 177.26 177.38 1j8i n MET 73 N 0.00 2.04 -3.92 -3.83 0.00 -1.26 -4.78 117.12 105.37 1j8i n MET 73 Ca 0.00 -1.06 -0.09 0.00 0.00 0.00 0.00 57.70 56.55 1j8i n MET 73 Cb 0.00 -2.01 -0.05 0.00 0.00 0.00 0.00 33.22 31.15 1j8i n MET 73 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 175.97 176.93 1j8i s ILE 74 N 0.91 0.03 -0.42 3.17 -5.25 -1.26 -5.07 121.20 113.30 1j8i s ILE 74 Ca 0.67 -1.23 0.07 0.00 -0.99 0.00 0.00 60.65 59.17 1j8i s ILE 74 Cb 0.32 -1.91 0.18 0.00 2.95 0.00 0.00 42.46 44.00 1j8i s ILE 74 CO -0.01 -0.13 0.60 -1.10 -1.79 0.00 0.00 174.94 172.51 1j8i s GLN 75 N -3.96 0.82 1.00 0.37 -0.21 -1.26 -5.15 119.66 111.27 1j8i s GLN 75 Ca 0.17 -0.46 -0.17 0.00 0.02 0.00 0.00 55.36 54.92 1j8i s GLN 75 Cb 0.01 -0.06 -0.15 0.00 1.00 0.00 0.00 33.01 33.81 1j8i s GLN 75 CO 0.03 -1.21 -0.80 0.25 -2.12 0.00 0.00 175.29 171.44 1j8i n THR 76 N 4.22 0.00 -3.79 -0.19 -2.24 -1.26 -4.91 114.28 106.11 1j8i n THR 76 Ca 0.12 -0.46 -0.36 0.00 -2.27 0.00 0.00 64.05 61.08 1j8i n THR 76 Cb 0.55 -0.02 -0.12 0.00 -2.10 0.00 0.00 70.33 68.64 1j8i n THR 76 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 1j8i s LYS 77 N -2.06 2.04 0.88 -0.78 1.02 -1.26 -5.09 119.74 114.49 1j8i s LYS 77 Ca 0.40 -1.76 -0.12 0.00 0.02 0.00 0.00 55.97 54.51 1j8i s LYS 77 Cb -0.17 -3.54 0.12 0.00 -0.52 0.00 0.00 37.83 33.72 1j8i s LYS 77 CO 0.82 -1.02 1.13 -1.25 -0.92 0.00 0.00 175.35 174.10 1j8i s PRO 78 N 1.15 1.38 0.40 -1.68 0.04 -1.26 -5.06 135.00 129.96 1j8i s PRO 78 Ca 0.07 0.38 -0.00 0.00 0.04 0.00 0.00 61.00 61.48 1j8i s PRO 78 Cb -0.22 -1.86 -0.02 0.00 0.04 0.00 0.00 34.50 32.44 1j8i s PRO 78 CO -0.04 -2.05 0.62 0.99 0.04 0.00 0.00 177.00 176.56 1j8i s THR 79 N -3.25 4.67 0.00 1.26 2.01 -1.26 -5.08 115.64 113.99 1j8i s THR 79 Ca 0.63 -0.41 0.00 0.00 0.31 0.00 0.00 61.69 62.22 1j8i s THR 79 Cb -0.15 -3.72 0.00 0.00 0.01 0.00 0.00 72.50 68.65 1j8i s THR 79 CO 0.53 -0.50 0.00 0.61 -0.69 0.00 0.00 174.62 174.57 1j8i n GLY 80 N -1.94 2.66 0.00 4.40 0.00 -1.26 -5.19 105.19 103.86 1j8i n GLY 80 Ca -0.02 -0.29 0.00 0.00 0.00 0.00 0.00 46.02 45.71 1j8i n GLY 80 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 1j8i n THR 81 N 0.00 0.00 -3.76 2.61 5.66 -1.26 -5.20 114.28 112.33 1j8i n THR 81 Ca 0.00 0.00 -0.04 0.00 -3.05 0.00 0.00 64.05 60.96 1j8i n THR 81 Cb 0.00 0.00 -0.01 0.00 -1.55 0.00 0.00 70.33 68.77 1j8i n THR 81 CO 0.00 0.00 0.00 -1.58 -3.05 0.00 0.00 175.07 170.44 1j8i s GLN 82 N 4.90 1.24 0.15 1.09 0.74 -1.26 -5.19 119.66 121.34 1j8i s GLN 82 Ca 0.00 -0.69 -0.16 0.00 0.05 0.00 0.00 55.36 54.56 1j8i s GLN 82 Cb 0.00 0.42 0.03 0.00 1.10 0.00 0.00 33.01 34.56 1j8i s GLN 82 CO 0.00 -0.57 0.44 -1.14 -0.55 0.00 0.00 175.29 173.47 1j8i s GLN 83 N -3.34 1.18 0.24 1.67 0.74 -1.26 -5.18 119.66 113.71 1j8i s GLN 83 Ca 0.12 -0.79 -0.22 0.00 0.05 0.00 0.00 55.36 54.52 1j8i s GLN 83 Cb -0.02 0.48 0.04 0.00 1.10 0.00 0.00 33.01 34.62 1j8i s GLN 83 CO 0.03 -0.48 0.83 -1.54 -0.55 0.00 0.00 175.29 173.58 1j8i s SER 84 N -2.84 -0.19 0.15 6.67 1.04 -1.26 -5.19 113.70 112.09 1j8i s SER 84 Ca 0.06 -0.59 -0.14 0.00 0.48 0.00 0.00 55.95 55.75 1j8i s SER 84 Cb 0.01 0.64 0.02 0.00 0.10 0.00 0.00 66.02 66.79 1j8i s SER 84 CO -0.08 -1.20 0.39 -0.89 0.98 0.00 0.00 173.24 172.43 1j8i s THR 85 N -3.42 0.07 0.22 2.02 2.01 -1.26 -5.18 115.64 110.09 1j8i s THR 85 Ca 0.13 -0.87 0.00 0.00 0.31 0.00 0.00 61.69 61.26 1j8i s THR 85 Cb -0.04 -1.44 -0.04 0.00 0.01 0.00 0.00 72.50 71.00 1j8i s THR 85 CO 0.06 -0.30 0.15 0.20 -0.69 0.00 0.00 174.62 174.04 1j8i s ASN 86 N -2.86 0.41 0.34 3.53 0.01 -1.26 -5.18 114.94 109.93 1j8i s ASN 86 Ca 0.08 -1.44 -0.04 0.00 -0.71 0.00 0.00 52.86 50.75 1j8i s ASN 86 Cb 0.02 0.40 0.01 0.00 0.41 0.00 0.00 41.25 42.08 1j8i s ASN 86 CO -0.07 -0.87 0.49 0.42 -1.51 0.00 0.00 177.10 175.56 1j8i s THR 87 N -4.04 0.00 -0.30 1.60 -4.23 -1.26 -5.16 115.64 102.25 1j8i s THR 87 Ca 0.39 -1.56 -0.10 0.00 -1.18 0.00 0.00 61.69 59.25 1j8i s THR 87 Cb 0.06 -2.63 0.18 0.00 1.34 0.00 0.00 72.50 71.45 1j8i s THR 87 CO 0.14 0.00 0.93 0.00 -0.54 0.00 0.00 174.62 175.16 1j8i s ALA 88 N -3.06 -3.16 -0.29 3.99 0.00 -1.26 -5.15 121.76 112.83 1j8i s ALA 88 Ca 0.29 1.53 -0.09 0.00 0.00 0.00 0.00 51.96 53.69 1j8i s ALA 88 Cb -0.01 -2.43 0.14 0.00 0.00 0.00 0.00 23.12 20.82 1j8i s ALA 88 CO 0.19 -1.46 0.63 0.54 0.00 0.00 0.00 175.76 175.67 1j8i s VAL 89 N 2.93 -0.98 0.11 0.00 0.11 -1.26 -5.16 120.40 116.15 1j8i s VAL 89 Ca 0.05 0.01 0.09 0.00 -2.93 0.00 0.00 61.98 59.21 1j8i s VAL 89 Cb -0.11 -0.98 -0.04 0.00 -1.53 0.00 0.00 36.38 33.72 1j8i s VAL 89 CO -0.14 0.00 -0.22 -0.89 -3.33 0.00 0.00 175.10 170.53 1j8i s THR 90 N 2.88 2.60 0.77 5.04 2.01 -1.26 -5.10 115.64 122.59 1j8i s THR 90 Ca -0.02 -1.55 -0.17 0.00 0.31 0.00 0.00 61.69 60.25 1j8i s THR 90 Cb -0.12 -2.16 -0.14 0.00 0.01 0.00 0.00 72.50 70.09 1j8i s THR 90 CO -0.19 0.13 -0.40 0.00 -0.69 0.00 0.00 174.62 173.47 1j8i n LEU 91 N 0.96 -4.43 -4.79 4.42 -0.00 -1.26 -4.91 117.00 106.99 1j8i n LEU 91 Ca -0.17 0.41 -0.37 0.00 -0.00 0.00 0.00 56.01 55.89 1j8i n LEU 91 Cb 0.53 -0.84 -0.07 0.00 -0.00 0.00 0.00 43.42 43.04 1j8i n LEU 91 CO 0.26 -5.26 -0.05 0.28 -0.00 0.00 0.00 177.39 172.62 1j8i s THR 92 N -2.00 5.31 0.00 1.47 -1.32 -1.26 -5.33 115.64 112.50 1j8i s THR 92 Ca 0.49 0.49 0.00 0.00 -1.21 0.00 0.00 61.69 61.46 1j8i s THR 92 Cb -0.32 -3.57 0.00 0.00 -1.51 0.00 0.00 72.50 67.09 1j8i s THR 92 CO 0.74 0.49 0.00 0.61 -2.21 0.00 0.00 174.62 174.25