#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j8i n GLY 2 N 0.00 -0.29 3.58 7.55 0.00 -1.26 -5.04 105.19 109.74 1j8i n GLY 2 Ca 0.00 -2.20 -0.36 0.00 0.00 0.00 0.00 46.02 43.46 1j8i n GLY 2 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1j8i n SER 3 N 0.00 0.08 -4.77 1.61 7.64 -1.26 -4.96 113.62 111.96 1j8i n SER 3 Ca 0.00 0.64 -0.38 0.00 1.01 0.00 0.00 58.87 60.14 1j8i n SER 3 Cb 0.00 -1.36 -0.06 0.00 -1.01 0.00 0.00 64.21 61.78 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 -3.25 4.20 0.25 1.43 -1.05 -1.26 -5.06 118.70 113.96 1j8i s GLU 4 Ca 0.71 0.54 0.03 0.00 -0.15 0.00 0.00 54.97 56.10 1j8i s GLU 4 Cb -0.34 -3.33 -0.01 0.00 -0.44 0.00 0.00 34.13 30.01 1j8i s GLU 4 CO 0.52 0.41 0.28 1.55 0.95 0.00 0.00 175.26 178.98 1j8i n VAL 5 N 2.70 0.00 -0.21 1.83 3.14 -1.26 -4.86 118.33 119.67 1j8i n VAL 5 Ca -0.09 -1.59 0.00 0.00 -2.96 0.00 0.00 64.34 59.70 1j8i n VAL 5 Cb 0.52 0.87 0.00 0.00 -1.06 0.00 0.00 33.84 34.16 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 -1.90 0.00 -0.00 6.55 2.88 -1.26 -4.70 113.62 115.19 1j8i n SER 6 Ca 0.03 0.00 0.04 0.00 -1.33 0.00 0.00 58.87 57.61 1j8i n SER 6 Cb 0.44 0.00 -0.05 0.00 -0.75 0.00 0.00 64.21 63.85 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 0.00 2.24 -3.00 -3.46 9.92 -1.26 -5.02 116.55 115.97 1j8i n ASP 7 Ca 0.00 -0.24 -0.00 0.00 -0.53 0.00 0.00 54.79 54.02 1j8i n ASP 7 Cb 0.00 1.22 0.00 0.00 -0.64 0.00 0.00 41.12 41.71 1j8i n ASP 7 CO 0.00 0.00 0.00 0.29 0.13 0.00 0.00 177.20 177.62 1j8i n LYS 8 N -1.56 -1.04 -0.00 -1.24 4.01 -1.26 -5.02 118.16 112.05 1j8i n LYS 8 Ca -0.00 -0.00 -0.00 0.00 -0.51 0.00 0.00 58.31 57.79 1j8i n LYS 8 Cb 0.17 -0.01 -0.00 0.00 -0.51 0.00 0.00 35.03 34.68 1j8i n LYS 8 CO 0.00 0.00 0.00 -2.13 -1.11 0.00 0.00 177.40 174.16 1j8i n ARG 9 N -1.52 0.03 0.00 1.97 3.00 -1.26 -4.96 116.66 113.91 1j8i n ARG 9 Ca 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 57.85 57.86 1j8i n ARG 9 Cb 0.00 -0.44 0.00 0.00 0.00 0.00 0.00 32.46 32.02 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 0.00 -1.15 5.15 -1.04 -1.26 -5.11 114.28 108.26 1j8i n THR 10 Ca -0.01 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.00 1j8i n THR 10 Cb 0.03 -0.50 0.00 0.00 -1.82 0.00 0.00 70.33 68.04 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 -2.82 0.00 0.24 -1.26 -4.76 118.33 109.73 1j8i n VAL 12 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.30 1j8i n VAL 12 Cb 0.00 -0.40 0.00 0.00 -1.47 0.00 0.00 33.84 31.97 1j8i n VAL 12 CO 0.00 0.00 0.00 -1.54 -2.14 0.00 0.00 176.83 173.15 1j8i n SER 13 N 0.00 1.00 -4.10 -1.34 3.41 -1.26 -4.95 113.62 106.38 1j8i n SER 13 Ca 0.00 -0.32 -0.36 0.00 -0.26 0.00 0.00 58.87 57.92 1j8i n SER 13 Cb 0.00 0.00 -0.10 0.00 -0.26 0.00 0.00 64.21 63.85 1j8i n SER 13 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 1j8i s LEU 14 N 0.00 5.24 0.00 1.04 1.43 -1.26 -4.23 118.68 120.90 1j8i s LEU 14 Ca 0.00 -2.63 0.00 0.00 -1.03 0.00 0.00 54.13 50.47 1j8i s LEU 14 Cb 0.00 -1.85 0.00 0.00 0.03 0.00 0.00 46.19 44.37 1j8i s LEU 14 CO 0.00 -0.42 0.00 0.41 0.23 0.00 0.00 176.35 176.57 1j8i n THR 15 N 3.79 0.00 -0.18 5.49 -1.04 -0.87 -4.59 114.28 116.88 1j8i n THR 15 Ca 0.05 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.06 1j8i n THR 15 Cb 0.39 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.90 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 -3.35 12.58 5.66 -1.26 -4.91 114.28 123.01 1j8i n THR 16 Ca 0.00 0.00 -0.20 0.00 -3.05 0.00 0.00 64.05 60.80 1j8i n THR 16 Cb 0.00 0.00 -0.08 0.00 -1.55 0.00 0.00 70.33 68.70 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 -0.18 0.69 -0.85 1.09 -2.07 -1.26 -5.07 119.66 112.01 1j8i s GLN 17 Ca 0.00 -1.13 -0.21 0.00 -1.82 0.00 0.00 55.36 52.20 1j8i s GLN 17 Cb 0.00 -0.87 -0.20 0.00 -1.09 0.00 0.00 33.01 30.85 1j8i s GLN 17 CO 0.00 -1.23 2.30 -2.13 -1.32 0.00 0.00 175.29 172.90 1j8i n ARG 18 N 3.93 0.37 -1.17 9.60 0.63 -1.26 -4.88 116.66 123.88 1j8i n ARG 18 Ca 0.14 -0.66 -0.31 0.00 -0.92 0.00 0.00 57.85 56.11 1j8i n ARG 18 Cb 0.45 -2.93 0.11 0.00 0.45 0.00 0.00 32.46 30.54 1j8i n ARG 18 CO 0.00 0.00 0.00 -1.17 -2.51 0.00 0.00 177.63 173.95 1j8i s LEU 19 N 10.70 2.90 -0.50 6.15 2.96 -1.26 -4.92 118.68 134.71 1j8i s LEU 19 Ca 1.01 1.83 -0.28 0.00 -0.22 0.00 0.00 54.13 56.47 1j8i s LEU 19 Cb -0.32 -4.45 0.01 0.00 0.50 0.00 0.00 46.19 41.93 1j8i s LEU 19 CO 0.22 -2.27 1.46 -2.16 -1.32 0.00 0.00 176.35 172.28 1j8i s PRO 20 N -4.87 3.36 0.25 0.98 0.04 -1.26 -4.87 135.00 128.63 1j8i s PRO 20 Ca 0.62 0.69 -0.03 0.00 0.04 0.00 0.00 61.00 62.33 1j8i s PRO 20 Cb -0.18 -4.11 0.50 0.00 0.04 0.00 0.00 34.50 30.75 1j8i s PRO 20 CO 0.56 -1.85 1.74 0.28 0.04 0.00 0.00 177.00 177.78 1j8i h VAL 21 N 6.46 0.66 0.00 -0.36 2.07 -1.94 1.15 116.25 124.30 1j8i h VAL 21 Ca -0.27 -0.17 0.00 0.00 0.82 0.00 0.00 66.70 67.08 1j8i h VAL 21 Cb 1.10 0.13 0.00 0.00 -1.52 0.00 0.00 31.29 31.00 1j8i h VAL 21 CO 1.14 0.09 0.16 -1.28 0.02 0.00 0.00 177.57 177.70 1j8i h SER 22 N 0.49 0.00 -0.07 0.57 0.87 -2.00 1.25 113.55 114.65 1j8i h SER 22 Ca 0.44 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 61.00 1j8i h SER 22 Cb 0.67 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.63 1j8i h SER 22 CO -0.40 0.00 0.00 -1.14 -0.53 0.00 0.00 176.83 174.76 1j8i n ARG 23 N -2.63 2.08 -3.43 2.24 3.00 0.39 -4.93 116.66 113.38 1j8i n ARG 23 Ca -0.02 -1.85 -0.38 0.00 -0.00 0.00 0.00 57.85 55.60 1j8i n ARG 23 Cb 0.20 -1.43 -0.06 0.00 0.00 0.00 0.00 32.46 31.18 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 -1.76 4.96 0.00 5.15 1.01 0.43 -1.27 121.20 129.72 1j8i s ILE 24 Ca 0.27 0.95 0.00 0.00 0.00 0.00 0.00 60.65 61.87 1j8i s ILE 24 Cb 0.19 -3.77 0.00 0.00 0.01 0.00 0.00 42.46 38.89 1j8i s ILE 24 CO 0.28 0.56 0.00 1.17 0.00 0.00 0.00 174.94 176.94 1j8i n LYS 25 N 1.91 0.00 -4.65 2.79 4.81 0.47 -4.76 118.16 118.73 1j8i n LYS 25 Ca -0.13 0.00 -0.29 0.00 -0.87 0.00 0.00 58.31 57.02 1j8i n LYS 25 Cb 0.52 -0.14 -0.09 0.00 0.02 0.00 0.00 35.03 35.34 1j8i n LYS 25 CO 0.00 0.00 0.00 -0.08 1.17 0.00 0.00 177.40 178.49 1j8i s THR 26 N 0.00 1.26 -0.01 3.15 -1.32 -1.19 -3.91 115.64 113.63 1j8i s THR 26 Ca 0.00 -2.00 -0.08 0.00 -1.21 0.00 0.00 61.69 58.40 1j8i s THR 26 Cb 0.00 -2.47 0.01 0.00 -1.51 0.00 0.00 72.50 68.53 1j8i s THR 26 CO 0.00 0.00 0.17 -0.72 -2.21 0.00 0.00 174.62 171.86 1j8i s TYR 27 N -2.94 -0.02 -0.15 9.09 -0.85 -1.26 0.99 117.35 122.22 1j8i s TYR 27 Ca 0.19 -0.01 0.00 0.00 -0.52 0.00 0.00 57.07 56.74 1j8i s TYR 27 Cb 0.05 -0.02 0.02 0.00 0.38 0.00 0.00 41.96 42.40 1j8i s TYR 27 CO 0.10 -0.28 -0.13 0.99 -1.52 0.00 0.00 175.55 174.71 1j8i s THR 28 N -1.23 1.49 -0.08 -3.49 2.01 0.76 -4.90 115.64 110.21 1j8i s THR 28 Ca -0.13 -0.61 0.01 0.00 0.31 0.00 0.00 61.69 61.26 1j8i s THR 28 Cb -0.07 -1.43 -0.03 0.00 0.01 0.00 0.00 72.50 70.99 1j8i s THR 28 CO 0.02 0.42 -0.09 -0.63 -0.69 0.00 0.00 174.62 173.64 1j8i s ILE 29 N 1.51 3.47 0.45 1.82 1.01 -1.26 0.21 121.20 128.41 1j8i s ILE 29 Ca 0.04 -0.55 0.03 0.00 0.00 0.00 0.00 60.65 60.17 1j8i s ILE 29 Cb -0.13 -2.42 -0.02 0.00 0.01 0.00 0.00 42.46 39.90 1j8i s ILE 29 CO -0.10 0.57 0.10 0.42 0.00 0.00 0.00 174.94 175.93 1j8i s THR 30 N -0.48 0.73 0.00 2.92 -4.23 -0.92 -4.97 115.64 108.68 1j8i s THR 30 Ca 0.07 -2.00 0.00 0.00 -1.18 0.00 0.00 61.69 58.58 1j8i s THR 30 Cb -0.12 -2.26 0.00 0.00 1.34 0.00 0.00 72.50 71.46 1j8i s THR 30 CO 0.02 0.00 0.00 -0.62 -0.54 0.00 0.00 174.62 173.48 1j8i n GLU 31 N -1.03 3.23 -0.08 3.99 -0.58 -1.26 -3.48 120.64 121.43 1j8i n GLU 31 Ca -0.10 0.00 -0.03 0.00 -0.42 0.00 0.00 57.16 56.61 1j8i n GLU 31 Cb 0.65 -0.48 0.03 0.00 -0.57 0.00 0.00 31.44 31.07 1j8i n GLU 31 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1j8i n GLY 32 N 0.80 -2.17 0.35 0.62 0.00 -1.26 -4.04 105.19 99.50 1j8i n GLY 32 Ca 0.00 -0.71 0.11 0.00 0.00 0.00 0.00 46.02 45.42 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 -1.82 0.00 0.00 1.61 4.64 -2.05 0.29 113.55 116.22 1j8i h SER 33 Ca -0.04 0.00 -0.13 0.00 -0.47 0.00 0.00 61.79 61.15 1j8i h SER 33 Cb 0.14 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.21 1j8i h SER 33 CO 0.02 0.00 -0.79 0.25 -0.87 0.00 0.00 176.83 175.44 1j8i h LEU 34 N 0.00 0.00 -3.55 5.97 5.85 -1.95 -3.48 115.31 118.15 1j8i h LEU 34 Ca 0.04 -0.51 -0.42 0.00 0.84 0.00 0.00 57.88 57.83 1j8i h LEU 34 Cb 1.26 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 42.29 1j8i h LEU 34 CO -0.00 1.21 -0.87 -2.11 -0.34 0.00 0.00 178.44 176.33 1j8i n ARG 35 N -4.52 -1.00 -4.09 1.25 1.85 0.10 -4.94 116.66 105.31 1j8i n ARG 35 Ca -0.22 0.41 -0.09 0.00 -1.00 0.00 0.00 57.85 56.96 1j8i n ARG 35 Cb 0.53 -1.76 -0.10 0.00 -1.05 0.00 0.00 32.46 30.08 1j8i n ARG 35 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1j8i s ALA 36 N -3.07 0.57 -0.24 2.89 0.00 -1.23 -4.77 121.76 115.91 1j8i s ALA 36 Ca 0.11 -1.12 -0.15 0.00 0.00 0.00 0.00 51.96 50.80 1j8i s ALA 36 Cb -0.06 0.21 -0.04 0.00 0.00 0.00 0.00 23.12 23.23 1j8i s ALA 36 CO 0.74 -0.28 0.38 0.14 0.00 0.00 0.00 175.76 176.74 1j8i s VAL 37 N -3.30 5.19 -0.11 0.00 -7.23 0.39 -2.17 120.40 113.16 1j8i s VAL 37 Ca 0.04 0.62 -0.14 0.00 -1.81 0.00 0.00 61.98 60.69 1j8i s VAL 37 Cb 0.03 -3.71 -0.05 0.00 0.56 0.00 0.00 36.38 33.22 1j8i s VAL 37 CO -0.07 0.20 0.32 -0.63 -0.31 0.00 0.00 175.10 174.62 1j8i s ILE 38 N 1.72 5.25 -0.24 -0.62 -1.09 0.56 0.69 121.20 127.47 1j8i s ILE 38 Ca 0.17 0.62 -0.03 0.00 -2.23 0.00 0.00 60.65 59.17 1j8i s ILE 38 Cb -0.15 -3.64 0.00 0.00 -1.58 0.00 0.00 42.46 37.09 1j8i s ILE 38 CO 0.09 0.46 -0.04 -0.36 -1.23 0.00 0.00 174.94 173.86 1j8i s PHE 39 N -0.12 3.01 -0.14 3.97 0.08 0.39 -0.17 117.98 125.00 1j8i s PHE 39 Ca 0.19 -1.15 -0.09 0.00 0.12 0.00 0.00 56.93 56.00 1j8i s PHE 39 Cb -0.14 -2.10 -0.04 0.00 -0.57 0.00 0.00 43.02 40.16 1j8i s PHE 39 CO 0.07 -0.61 0.17 0.42 -0.10 0.00 0.00 175.22 175.16 1j8i s ILE 40 N 1.43 5.43 0.33 0.64 1.01 0.28 0.89 121.20 131.21 1j8i s ILE 40 Ca 0.04 0.27 0.06 0.00 0.00 0.00 0.00 60.65 61.02 1j8i s ILE 40 Cb -0.15 -3.46 -0.01 0.00 0.01 0.00 0.00 42.46 38.84 1j8i s ILE 40 CO -0.03 0.54 0.47 0.42 0.00 0.00 0.00 174.94 176.33 1j8i s THR 41 N -0.46 4.25 0.34 2.92 -4.23 0.34 0.18 115.64 118.98 1j8i s THR 41 Ca 0.13 -0.96 0.05 0.00 -1.18 0.00 0.00 61.69 59.73 1j8i s THR 41 Cb -0.12 -3.48 0.29 0.00 1.34 0.00 0.00 72.50 70.53 1j8i s THR 41 CO 0.03 -0.20 1.93 0.11 -0.54 0.00 0.00 174.62 175.95 1j8i h LYS 42 N 0.90 0.80 -0.03 3.99 1.79 -1.48 0.31 116.57 122.84 1j8i h LYS 42 Ca -0.47 -0.05 0.01 0.00 -2.18 0.00 0.00 60.65 57.96 1j8i h LYS 42 Cb 1.25 -0.18 -0.00 0.00 -1.58 0.00 0.00 32.23 31.72 1j8i h LYS 42 CO 0.54 0.53 0.04 -0.09 -1.08 0.00 0.00 179.45 179.40 1j8i h ARG 43 N 0.82 0.00 0.00 3.15 2.43 -1.94 -3.45 114.38 115.39 1j8i h ARG 43 Ca 0.36 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.53 1j8i h ARG 43 Cb 0.33 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.88 1j8i h ARG 43 CO -0.14 0.00 0.00 0.41 -1.51 0.00 0.00 179.97 178.73 1j8i n GLY 44 N -1.29 0.69 3.73 2.80 0.00 0.11 -5.08 105.19 106.15 1j8i n GLY 44 Ca -0.02 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.59 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 4.49 -0.08 0.99 1.02 -1.25 -4.73 118.68 119.11 1j8i s LEU 45 Ca 0.00 1.70 0.03 0.00 0.02 0.00 0.00 54.13 55.88 1j8i s LEU 45 Cb 0.00 -3.49 -0.02 0.00 0.02 0.00 0.00 46.19 42.70 1j8i s LEU 45 CO 0.00 -0.04 -0.17 -1.59 0.02 0.00 0.00 176.35 174.57 1j8i s LYS 46 N -0.02 2.86 0.31 1.70 -2.85 -1.26 0.13 119.74 120.61 1j8i s LYS 46 Ca 0.45 -0.75 0.08 0.00 -1.00 0.00 0.00 55.97 54.74 1j8i s LYS 46 Cb -0.23 -2.42 -0.06 0.00 -2.06 0.00 0.00 37.83 33.07 1j8i s LYS 46 CO 0.28 0.40 -0.06 0.54 0.10 0.00 0.00 175.35 176.60 1j8i s VAL 47 N -0.15 1.86 0.10 1.79 0.11 0.26 -4.82 120.40 119.54 1j8i s VAL 47 Ca -0.02 -2.14 0.02 0.00 -2.93 0.00 0.00 61.98 56.92 1j8i s VAL 47 Cb -0.14 -2.57 -0.04 0.00 -1.53 0.00 0.00 36.38 32.10 1j8i s VAL 47 CO 0.04 -0.23 0.15 0.00 -3.33 0.00 0.00 175.10 171.73 1j8i s ALA 49 N -1.54 -0.96 0.04 0.00 0.00 0.22 -2.05 121.76 117.48 1j8i s ALA 49 Ca 0.32 0.14 -0.24 0.00 0.00 0.00 0.00 51.96 52.18 1j8i s ALA 49 Cb -0.12 0.50 -0.06 0.00 0.00 0.00 0.00 23.12 23.44 1j8i s ALA 49 CO 0.25 -0.54 0.74 -0.51 0.00 0.00 0.00 175.76 175.70 1j8i s ASP 50 N -2.36 7.18 0.00 0.00 1.01 -1.26 -0.47 116.67 120.78 1j8i s ASP 50 Ca -0.02 1.41 0.20 0.00 0.71 0.00 0.00 52.55 54.86 1j8i s ASP 50 Cb 0.00 -2.45 1.22 0.00 1.01 0.00 0.00 42.92 42.70 1j8i s ASP 50 CO -0.07 0.04 1.64 -0.81 0.21 0.00 0.00 175.17 176.19 1j8i n PRO 51 N 2.72 0.75 0.10 8.23 -0.04 -1.26 -2.49 135.00 143.01 1j8i n PRO 51 Ca -0.03 0.00 0.13 0.00 -0.04 0.00 0.00 63.50 63.55 1j8i n PRO 51 Cb 0.50 -1.42 0.37 0.00 -0.04 0.00 0.00 33.50 32.90 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 -0.92 0.27 -2.63 0.54 0.00 -1.26 -4.76 117.38 108.61 1j8i n GLN 52 Ca 0.15 0.19 -0.43 0.00 -0.00 0.00 0.00 57.00 56.92 1j8i n GLN 52 Cb 0.07 -1.78 -0.02 0.00 0.00 0.00 0.00 30.24 28.50 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 -3.11 3.49 0.16 1.69 0.00 -1.04 -4.92 121.76 118.03 1j8i s ALA 53 Ca 0.10 0.38 -0.10 0.00 0.00 0.00 0.00 51.96 52.34 1j8i s ALA 53 Cb 0.13 -3.48 -0.00 0.00 0.00 0.00 0.00 23.12 19.76 1j8i s ALA 53 CO 0.62 -0.76 1.52 1.15 0.00 0.00 0.00 175.76 178.29 1j8i h THR 54 N 5.18 1.27 -0.79 0.00 2.02 -1.91 -2.02 112.91 116.66 1j8i h THR 54 Ca -0.29 -1.47 0.02 0.00 0.77 0.00 0.00 66.41 65.44 1j8i h THR 54 Cb 1.13 1.25 -0.04 0.00 -1.74 0.00 0.00 68.15 68.75 1j8i h THR 54 CO 0.89 0.50 0.52 4.11 0.37 0.00 0.00 175.52 181.91 1j8i h TRP 55 N 0.80 0.98 -0.18 3.16 5.08 -1.97 1.24 115.95 125.06 1j8i h TRP 55 Ca 0.09 0.02 0.00 0.00 1.08 0.00 0.00 58.89 60.08 1j8i h TRP 55 Cb 0.89 -0.33 -0.01 0.00 -3.00 0.00 0.00 29.16 26.71 1j8i h TRP 55 CO 0.06 0.60 0.12 0.28 -1.28 0.00 0.00 178.44 178.21 1j8i h VAL 56 N 1.05 1.05 -0.14 0.12 2.07 -1.86 0.41 116.25 118.94 1j8i h VAL 56 Ca 0.30 -0.11 -0.10 0.00 0.82 0.00 0.00 66.70 67.61 1j8i h VAL 56 Cb -0.08 0.81 -0.01 0.00 -1.52 0.00 0.00 31.29 30.49 1j8i h VAL 56 CO -0.08 0.05 -0.35 -0.09 0.02 0.00 0.00 177.57 177.12 1j8i h ARG 57 N 0.23 0.30 -0.10 1.57 2.43 -0.61 0.46 114.38 118.66 1j8i h ARG 57 Ca 0.06 -0.13 -0.02 0.00 -0.81 0.00 0.00 59.98 59.09 1j8i h ARG 57 Cb -0.01 -0.01 -0.00 0.00 -0.42 0.00 0.00 29.97 29.52 1j8i h ARG 57 CO -0.01 0.61 -0.00 0.22 -1.51 0.00 0.00 179.97 179.28 1j8i h ASP 58 N 0.26 0.17 0.26 -3.80 1.82 0.22 -1.94 116.42 113.40 1j8i h ASP 58 Ca 0.03 -0.31 -0.13 0.00 -0.39 0.00 0.00 57.03 56.22 1j8i h ASP 58 Cb 0.74 -0.04 -0.01 0.00 0.68 0.00 0.00 39.33 40.70 1j8i h ASP 58 CO 0.06 0.44 -0.53 -0.37 -1.61 0.00 0.00 179.24 177.23 1j8i h VAL 59 N -0.11 1.35 -0.88 2.25 -1.51 -0.06 -2.88 116.25 114.41 1j8i h VAL 59 Ca 0.03 -1.80 0.08 0.00 -1.23 0.00 0.00 66.70 63.78 1j8i h VAL 59 Cb 0.35 1.85 -0.07 0.00 -2.13 0.00 0.00 31.29 31.30 1j8i h VAL 59 CO 0.01 0.54 0.54 0.58 -1.23 0.00 0.00 177.57 178.00 1j8i h VAL 60 N 0.23 1.01 -0.27 7.19 2.07 0.12 2.11 116.25 128.70 1j8i h VAL 60 Ca 0.01 -0.33 0.01 0.00 0.82 0.00 0.00 66.70 67.21 1j8i h VAL 60 Cb 1.00 -0.04 -0.02 0.00 -1.52 0.00 0.00 31.29 30.72 1j8i h VAL 60 CO 0.08 0.17 0.14 -0.09 0.02 0.00 0.00 177.57 177.90 1j8i h ARG 61 N 0.96 0.29 -0.03 1.57 1.12 -1.13 -2.84 114.38 114.31 1j8i h ARG 61 Ca 0.40 -0.02 -0.05 0.00 -1.11 0.00 0.00 59.98 59.20 1j8i h ARG 61 Cb 0.24 -0.07 0.00 0.00 -0.01 0.00 0.00 29.97 30.14 1j8i h ARG 61 CO -0.20 0.19 -0.16 1.03 -3.11 0.00 0.00 179.97 177.72 1j8i h SER 62 N 0.30 0.19 -1.81 -3.80 0.87 -1.25 -3.17 113.55 104.89 1j8i h SER 62 Ca 0.11 -0.67 0.53 0.00 -1.23 0.00 0.00 61.79 60.52 1j8i h SER 62 Cb 0.02 -0.06 -0.08 0.00 -0.44 0.00 0.00 62.40 61.84 1j8i h SER 62 CO -0.06 0.84 1.30 0.23 -0.53 0.00 0.00 176.83 178.60 1j8i n MET 63 N -4.59 -0.00 -0.10 2.24 2.81 0.70 0.22 117.12 118.40 1j8i n MET 63 Ca -0.09 1.01 -0.06 0.00 -1.81 0.00 0.00 57.70 56.74 1j8i n MET 63 Cb 0.42 -2.31 0.01 0.00 -0.71 0.00 0.00 33.22 30.64 1j8i n MET 63 CO 0.00 0.00 0.00 0.22 1.51 0.00 0.00 175.97 177.70 1j8i h ASP 64 N 0.00 0.14 0.61 7.83 3.58 -1.47 0.13 116.42 127.24 1j8i h ASP 64 Ca 0.87 0.04 -0.13 0.00 0.42 0.00 0.00 57.03 58.23 1j8i h ASP 64 Cb 3.46 0.02 -0.02 0.00 1.72 0.00 0.00 39.33 44.51 1j8i h ASP 64 CO -0.03 0.12 -0.61 0.08 -2.88 0.00 0.00 179.24 175.92 1j8i h ARG 65 N 0.28 0.00 -0.39 0.28 0.11 0.25 -2.85 114.38 112.07 1j8i h ARG 65 Ca 0.16 -0.00 -0.06 0.00 0.10 0.00 0.00 59.98 60.18 1j8i h ARG 65 Cb 0.13 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 31.19 1j8i h ARG 65 CO -0.16 0.61 -0.01 -0.22 0.10 0.00 0.00 179.97 180.29 1j8i h LYS 66 N 0.00 0.62 -1.01 0.08 3.64 -0.58 -1.99 116.57 117.33 1j8i h LYS 66 Ca -0.01 -0.15 -0.58 0.00 -1.27 0.00 0.00 60.65 58.65 1j8i h LYS 66 Cb 1.08 -0.08 -0.30 0.00 -0.41 0.00 0.00 32.23 32.52 1j8i h LYS 66 CO 0.08 0.65 0.74 0.45 -2.27 0.00 0.00 179.45 179.10 1j8i n SER 67 N -4.25 5.48 0.00 4.20 2.88 0.34 -4.71 113.62 117.56 1j8i n SER 67 Ca 0.02 -3.67 0.00 0.00 -1.33 0.00 0.00 58.87 53.89 1j8i n SER 67 Cb 0.27 -0.90 0.00 0.00 -0.75 0.00 0.00 64.21 62.83 1j8i n SER 67 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 1j8i n ASN 68 N -1.02 0.00 -2.13 -3.46 3.02 -0.75 -4.14 115.26 106.78 1j8i n ASN 68 Ca 0.60 0.95 -0.00 0.00 -0.03 0.00 0.00 54.58 56.10 1j8i n ASN 68 Cb 1.22 -0.45 0.04 0.00 -0.61 0.00 0.00 39.78 39.98 1j8i n ASN 68 CO 0.00 0.00 0.00 0.41 -2.62 0.00 0.00 177.26 175.05 1j8i n THR 69 N -2.77 0.46 0.17 3.41 -1.04 -1.26 -4.96 114.28 108.29 1j8i n THR 69 Ca 0.00 -1.55 -0.13 0.00 -2.04 0.00 0.00 64.05 60.33 1j8i n THR 69 Cb 0.00 1.04 -0.08 0.00 -1.82 0.00 0.00 70.33 69.47 1j8i n THR 69 CO 0.00 0.00 0.00 0.03 -0.64 0.00 0.00 175.07 174.46 1j8i h ARG 70 N 1.43 -0.67 -5.07 -2.82 -0.00 -1.84 -3.35 114.38 102.05 1j8i h ARG 70 Ca -0.29 0.05 -0.50 0.00 -0.50 0.00 0.00 59.98 58.74 1j8i h ARG 70 Cb 1.48 0.15 0.17 0.00 0.00 0.00 0.00 29.97 31.77 1j8i h ARG 70 CO 0.02 -0.45 -1.14 0.09 0.00 0.00 0.00 179.97 178.49 1j8i n ASN 71 N -4.78 -3.65 0.00 7.04 4.13 -1.26 -0.68 115.26 116.05 1j8i n ASN 71 Ca -0.08 0.45 0.00 0.00 1.68 0.00 0.00 54.58 56.62 1j8i n ASN 71 Cb 0.34 -0.70 0.00 0.00 -1.54 0.00 0.00 39.78 37.88 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 2.35 0.00 0.00 6.41 4.13 -1.26 -4.76 115.26 122.13 1j8i n ASN 72 Ca 0.04 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.30 1j8i n ASN 72 Cb 0.42 0.00 0.00 0.00 -1.54 0.00 0.00 39.78 38.66 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 0.00 0.00 -4.06 3.52 0.00 0.14 -4.55 117.12 112.17 1j8i n MET 73 Ca 0.00 0.00 -0.07 0.00 -0.00 0.00 0.00 57.70 57.63 1j8i n MET 73 Cb 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 33.22 33.12 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 0.00 0.20 -1.02 1.12 -5.25 -1.26 -5.07 121.20 109.93 1j8i s ILE 74 Ca 0.00 -1.68 -0.02 0.00 -0.99 0.00 0.00 60.65 57.96 1j8i s ILE 74 Cb 0.00 -1.41 0.30 0.00 2.95 0.00 0.00 42.46 44.30 1j8i s ILE 74 CO 0.00 -0.93 1.43 0.00 -1.79 0.00 0.00 174.94 173.65 1j8i n GLN 75 N 0.20 4.35 0.00 0.37 6.02 -1.26 -4.99 117.38 122.07 1j8i n GLN 75 Ca -0.15 -4.59 0.00 0.00 -0.01 0.00 0.00 57.00 52.25 1j8i n GLN 75 Cb 0.61 -2.47 0.00 0.00 1.02 0.00 0.00 30.24 29.39 1j8i n GLN 75 CO 0.00 0.00 0.00 0.25 -1.01 0.00 0.00 177.06 176.30 1j8i n THR 76 N 1.08 0.00 -3.56 5.09 -2.24 -1.26 -4.77 114.28 108.62 1j8i n THR 76 Ca 0.29 0.00 -0.18 0.00 -2.27 0.00 0.00 64.05 61.89 1j8i n THR 76 Cb 0.33 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.57 1j8i n THR 76 CO 0.00 0.00 0.00 1.17 -0.57 0.00 0.00 175.07 175.67 1j8i n LYS 77 N 0.00 -1.41 -1.74 -0.78 4.81 -1.26 -4.92 118.16 112.86 1j8i n LYS 77 Ca 0.00 0.94 -0.32 0.00 -0.87 0.00 0.00 58.31 58.07 1j8i n LYS 77 Cb 0.00 -3.52 0.04 0.00 0.02 0.00 0.00 35.03 31.56 1j8i n LYS 77 CO 0.00 0.00 0.00 -1.25 1.17 0.00 0.00 177.40 177.32 1j8i s PRO 78 N -4.50 3.08 1.13 1.64 0.04 -1.26 -5.02 135.00 130.12 1j8i s PRO 78 Ca 0.05 1.03 -0.17 0.00 0.04 0.00 0.00 61.00 61.95 1j8i s PRO 78 Cb -0.02 -2.01 0.15 0.00 0.04 0.00 0.00 34.50 32.66 1j8i s PRO 78 CO 0.85 -0.99 0.27 2.41 0.04 0.00 0.00 177.00 179.59 1j8i n THR 79 N -2.75 0.00 -0.03 1.26 -1.04 -1.26 -4.99 114.28 105.48 1j8i n THR 79 Ca 0.08 -0.33 -0.01 0.00 -2.04 0.00 0.00 64.05 61.75 1j8i n THR 79 Cb 0.53 -0.70 -0.00 0.00 -1.82 0.00 0.00 70.33 68.34 1j8i n THR 79 CO 0.00 0.00 0.00 1.23 -0.64 0.00 0.00 175.07 175.66 1j8i h GLY 80 N -2.20 0.00 0.00 3.41 0.00 -2.05 -3.51 103.07 98.72 1j8i h GLY 80 Ca -0.55 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.78 1j8i h GLY 80 CO 0.41 0.00 0.00 -0.37 0.00 0.00 0.00 176.54 176.58 1j8i n THR 81 N -3.38 0.00 -3.70 4.70 5.66 -1.26 -5.16 114.28 111.15 1j8i n THR 81 Ca -0.01 0.00 -0.16 0.00 -3.05 0.00 0.00 64.05 60.82 1j8i n THR 81 Cb 0.05 0.00 -0.16 0.00 -1.55 0.00 0.00 70.33 68.67 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 4.94 0.02 0.40 1.09 0.74 -1.26 -5.15 119.66 120.45 1j8i s GLN 82 Ca 0.00 0.45 -0.07 0.00 0.05 0.00 0.00 55.36 55.79 1j8i s GLN 82 Cb 0.00 -0.29 -0.05 0.00 1.10 0.00 0.00 33.01 33.77 1j8i s GLN 82 CO 0.00 -0.26 0.72 -1.14 -0.55 0.00 0.00 175.29 174.06 1j8i s GLN 83 N 1.89 3.66 0.00 1.67 0.74 -1.26 -5.08 119.66 121.29 1j8i s GLN 83 Ca -0.01 0.26 0.00 0.00 0.05 0.00 0.00 55.36 55.66 1j8i s GLN 83 Cb -0.12 -2.45 0.00 0.00 1.10 0.00 0.00 33.01 31.54 1j8i s GLN 83 CO -0.05 -0.03 0.00 -1.13 -0.55 0.00 0.00 175.29 173.53 1j8i n SER 84 N -1.55 0.00 -4.07 6.67 3.41 -1.26 -5.19 113.62 111.63 1j8i n SER 84 Ca 0.01 0.00 -0.09 0.00 -0.26 0.00 0.00 58.87 58.53 1j8i n SER 84 Cb 0.54 0.00 -0.09 0.00 -0.26 0.00 0.00 64.21 64.40 1j8i n SER 84 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 1j8i s THR 85 N -0.46 0.11 0.00 6.66 2.01 -1.26 -5.17 115.64 117.54 1j8i s THR 85 Ca 0.00 -1.72 0.00 0.00 0.31 0.00 0.00 61.69 60.28 1j8i s THR 85 Cb 0.00 -1.87 0.00 0.00 0.01 0.00 0.00 72.50 70.64 1j8i s THR 85 CO 0.00 -0.51 0.00 -3.20 -0.69 0.00 0.00 174.62 170.22 1j8i n ASN 86 N -0.09 0.00 -4.35 3.53 2.85 -1.26 -5.18 115.26 110.76 1j8i n ASN 86 Ca -0.08 0.00 -0.18 0.00 -0.11 0.00 0.00 54.58 54.21 1j8i n ASN 86 Cb 0.63 0.00 -0.10 0.00 1.24 0.00 0.00 39.78 41.55 1j8i n ASN 86 CO 0.00 0.00 0.00 0.42 -2.11 0.00 0.00 177.26 175.57 1j8i s THR 87 N -2.00 1.29 -0.30 -0.44 -4.23 -1.26 -5.13 115.64 103.58 1j8i s THR 87 Ca 0.00 -2.08 -0.14 0.00 -1.18 0.00 0.00 61.69 58.29 1j8i s THR 87 Cb 0.00 -2.28 0.18 0.00 1.34 0.00 0.00 72.50 71.74 1j8i s THR 87 CO 0.00 -0.40 1.11 0.00 -0.54 0.00 0.00 174.62 174.80 1j8i s ALA 88 N -3.25 -4.31 -0.19 3.99 0.00 -1.26 -5.14 121.76 111.60 1j8i s ALA 88 Ca 0.27 1.40 -0.04 0.00 0.00 0.00 0.00 51.96 53.59 1j8i s ALA 88 Cb 0.04 -2.89 0.10 0.00 0.00 0.00 0.00 23.12 20.37 1j8i s ALA 88 CO 0.08 -2.15 0.29 0.54 0.00 0.00 0.00 175.76 174.52 1j8i s VAL 89 N 2.95 -0.45 0.14 0.00 0.11 -1.26 -5.15 120.40 116.75 1j8i s VAL 89 Ca 0.30 0.03 0.09 0.00 -2.93 0.00 0.00 61.98 59.47 1j8i s VAL 89 Cb -0.00 -0.65 -0.04 0.00 -1.53 0.00 0.00 36.38 34.16 1j8i s VAL 89 CO -0.22 -0.07 -0.15 -0.89 -3.33 0.00 0.00 175.10 170.43 1j8i s THR 90 N 2.43 2.95 -0.13 5.04 2.01 -1.26 -5.13 115.64 121.56 1j8i s THR 90 Ca 0.06 -1.58 -0.02 0.00 0.31 0.00 0.00 61.69 60.46 1j8i s THR 90 Cb -0.14 -2.40 -0.03 0.00 0.01 0.00 0.00 72.50 69.94 1j8i s THR 90 CO -0.12 0.02 -0.05 -0.22 -0.69 0.00 0.00 174.62 173.56 1j8i s LEU 91 N -2.41 3.21 -0.07 4.42 2.96 -1.26 -5.10 118.68 120.43 1j8i s LEU 91 Ca 0.21 -0.11 -0.12 0.00 -0.22 0.00 0.00 54.13 53.89 1j8i s LEU 91 Cb -0.10 -1.75 0.03 0.00 0.50 0.00 0.00 46.19 44.87 1j8i s LEU 91 CO 0.12 0.22 0.30 0.28 -1.32 0.00 0.00 176.35 175.95 1j8i s THR 92 N 0.06 0.03 0.00 3.68 -1.32 -1.26 -5.37 115.64 111.45 1j8i s THR 92 Ca -0.01 -0.22 0.00 0.00 -1.21 0.00 0.00 61.69 60.26 1j8i s THR 92 Cb -0.14 -0.50 0.00 0.00 -1.51 0.00 0.00 72.50 70.35 1j8i s THR 92 CO 0.03 -0.12 0.00 0.61 -2.21 0.00 0.00 174.62 172.93