#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1bj3 s PRO 3 N -2.85 -1.21 0.11 0.00 0.04 -1.26 -4.86 135.00 124.97 1bj3 s PRO 3 Ca 0.24 0.81 -0.31 0.00 0.04 0.00 0.00 61.00 61.78 1bj3 s PRO 3 Cb -0.02 -1.52 -0.09 0.00 0.04 0.00 0.00 34.50 32.91 1bj3 s PRO 3 CO 0.16 -3.91 1.56 -1.12 0.04 0.00 0.00 177.00 173.73 1bj3 s SER 4 N -2.44 6.65 0.00 6.66 0.01 -1.26 -2.44 113.70 120.88 1bj3 s SER 4 Ca 0.69 2.48 0.00 0.00 1.31 0.00 0.00 55.95 60.43 1bj3 s SER 4 Cb -0.26 -2.58 0.00 0.00 0.21 0.00 0.00 66.02 63.40 1bj3 s SER 4 CO 0.66 -0.81 0.00 0.61 0.41 0.00 0.00 173.24 174.10 1bj3 n GLY 5 N 3.79 0.58 3.79 3.44 0.00 -1.26 -5.05 105.19 110.48 1bj3 n GLY 5 Ca 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.90 1bj3 n GLY 5 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 1bj3 s TRP 6 N -2.31 3.13 0.15 1.61 0.52 -1.02 -4.74 118.94 116.27 1bj3 s TRP 6 Ca 0.00 -0.03 0.09 0.00 0.02 0.00 0.00 56.10 56.18 1bj3 s TRP 6 Cb 0.00 -1.50 -0.04 0.00 -1.15 0.00 0.00 33.47 30.78 1bj3 s TRP 6 CO 0.00 0.52 -0.14 -1.12 0.02 0.00 0.00 176.95 176.23 1bj3 s SER 7 N -3.14 4.05 0.07 2.95 0.01 0.36 -4.81 113.70 113.19 1bj3 s SER 7 Ca 0.31 -0.58 0.05 0.00 1.31 0.00 0.00 55.95 57.04 1bj3 s SER 7 Cb -0.10 -0.62 -0.04 0.00 0.21 0.00 0.00 66.02 65.47 1bj3 s SER 7 CO 0.23 0.14 -0.05 -0.55 0.41 0.00 0.00 173.24 173.42 1bj3 s SER 8 N -2.50 4.69 -0.30 2.44 0.15 -1.26 -0.00 113.70 116.93 1bj3 s SER 8 Ca 0.22 -0.24 -0.08 0.00 0.70 0.00 0.00 55.95 56.55 1bj3 s SER 8 Cb -0.10 -1.04 0.16 0.00 -1.71 0.00 0.00 66.02 63.33 1bj3 s SER 8 CO 0.13 0.21 0.72 -0.47 1.20 0.00 0.00 173.24 175.02 1bj3 s TYR 9 N -1.18 -1.26 -1.26 3.44 5.04 -1.14 -4.99 117.35 115.99 1bj3 s TYR 9 Ca 0.22 1.83 -0.17 0.00 -2.44 0.00 0.00 57.07 56.50 1bj3 s TYR 9 Cb -0.11 0.62 0.01 0.00 0.35 0.00 0.00 41.96 42.83 1bj3 s TYR 9 CO 0.13 -0.65 0.61 0.39 -1.34 0.00 0.00 175.55 174.69 1bj3 n GLU 10 N 5.37 -1.54 -3.45 4.97 1.02 -1.26 -2.91 120.64 122.84 1bj3 n GLU 10 Ca -0.08 0.33 -0.17 0.00 -0.02 0.00 0.00 57.16 57.22 1bj3 n GLU 10 Cb 0.51 -3.82 0.08 0.00 -0.02 0.00 0.00 31.44 28.18 1bj3 n GLU 10 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1bj3 n GLY 11 N -1.92 -0.39 3.39 0.62 0.00 -1.26 -5.01 105.19 100.61 1bj3 n GLY 11 Ca -0.17 0.13 -0.13 0.00 0.00 0.00 0.00 46.02 45.84 1bj3 n GLY 11 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1bj3 s HIS 12 N -3.40 -0.41 -0.02 1.61 4.02 -1.15 -5.08 115.29 110.86 1bj3 s HIS 12 Ca 0.02 0.35 0.07 0.00 1.02 0.00 0.00 55.06 56.52 1bj3 s HIS 12 Cb -0.00 0.37 -0.02 0.00 -1.02 0.00 0.00 32.58 31.91 1bj3 s HIS 12 CO 0.74 -0.69 -0.23 0.00 1.02 0.00 0.00 174.74 175.58 1bj3 s TYR 14 N -0.45 1.71 -0.12 0.00 1.51 1.00 -1.05 117.35 119.94 1bj3 s TYR 14 Ca 0.06 -0.36 -0.02 0.00 -1.01 0.00 0.00 57.07 55.74 1bj3 s TYR 14 Cb -0.10 -1.11 0.04 0.00 -0.11 0.00 0.00 41.96 40.69 1bj3 s TYR 14 CO -0.00 -0.06 0.02 0.21 -1.11 0.00 0.00 175.55 174.61 1bj3 s LYS 15 N -0.35 0.55 0.00 -0.62 2.20 -0.78 -0.49 119.74 120.26 1bj3 s LYS 15 Ca 0.05 -0.07 -0.29 0.00 -0.36 0.00 0.00 55.97 55.30 1bj3 s LYS 15 Cb -0.08 -1.39 -0.03 0.00 -1.51 0.00 0.00 37.83 34.81 1bj3 s LYS 15 CO -0.00 -0.44 0.95 -1.25 -0.36 0.00 0.00 175.35 174.25 1bj3 s PRO 16 N 1.96 4.56 -0.05 4.03 0.04 -1.26 -1.29 135.00 142.99 1bj3 s PRO 16 Ca 0.03 1.37 0.06 0.00 0.04 0.00 0.00 61.00 62.50 1bj3 s PRO 16 Cb -0.14 -3.45 -0.02 0.00 0.04 0.00 0.00 34.50 30.93 1bj3 s PRO 16 CO -0.06 -0.02 -0.22 -0.06 0.04 0.00 0.00 177.00 176.68 1bj3 s PHE 17 N 0.91 2.50 -0.88 0.56 0.08 -0.02 -5.00 117.98 116.12 1bj3 s PHE 17 Ca 0.50 -0.46 0.01 0.00 0.12 0.00 0.00 56.93 57.10 1bj3 s PHE 17 Cb -0.21 -1.59 0.32 0.00 -0.57 0.00 0.00 43.02 40.98 1bj3 s PHE 17 CO 0.27 -0.04 1.49 1.17 -0.10 0.00 0.00 175.22 178.01 1bj3 n LYS 18 N 2.62 4.58 -4.88 0.44 3.00 -1.26 -2.49 118.16 120.17 1bj3 n LYS 18 Ca -0.17 -4.72 -0.27 0.00 -0.00 0.00 0.00 58.31 53.15 1bj3 n LYS 18 Cb 0.52 -2.40 -0.15 0.00 0.00 0.00 0.00 35.03 33.00 1bj3 n LYS 18 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 1bj3 s LEU 19 N -3.86 2.09 -0.61 3.14 1.43 -1.26 -5.02 118.68 114.59 1bj3 s LEU 19 Ca 0.41 -0.44 -0.15 0.00 -1.03 0.00 0.00 54.13 52.92 1bj3 s LEU 19 Cb 0.20 -1.04 0.15 0.00 0.03 0.00 0.00 46.19 45.53 1bj3 s LEU 19 CO -0.11 0.22 0.56 -0.31 0.23 0.00 0.00 176.35 176.95 1bj3 s TYR 20 N -0.61 3.38 0.22 0.29 2.02 -1.26 -3.08 117.35 118.30 1bj3 s TYR 20 Ca 0.08 -1.48 0.07 0.00 -0.37 0.00 0.00 57.07 55.37 1bj3 s TYR 20 Cb -0.08 -3.80 -0.05 0.00 -0.40 0.00 0.00 41.96 37.63 1bj3 s TYR 20 CO 0.00 -1.01 -0.12 0.15 -1.57 0.00 0.00 175.55 173.00 1bj3 s LYS 21 N 1.23 1.35 0.71 -0.62 1.02 -1.16 -4.64 119.74 117.64 1bj3 s LYS 21 Ca 0.07 -1.62 -0.11 0.00 0.02 0.00 0.00 55.97 54.33 1bj3 s LYS 21 Cb -0.25 -1.06 0.01 0.00 -0.52 0.00 0.00 37.83 36.01 1bj3 s LYS 21 CO -0.00 0.13 1.07 0.95 -0.92 0.00 0.00 175.35 176.59 1bj3 s THR 22 N -3.03 3.81 0.14 2.17 -4.23 -1.21 -2.26 115.64 111.03 1bj3 s THR 22 Ca 0.24 0.59 -0.24 0.00 -1.18 0.00 0.00 61.69 61.09 1bj3 s THR 22 Cb 0.01 -3.45 0.00 0.00 1.34 0.00 0.00 72.50 70.40 1bj3 s THR 22 CO 0.07 -0.77 1.62 -0.25 -0.54 0.00 0.00 174.62 174.75 1bj3 h TRP 23 N -0.70 -0.79 -0.88 3.99 7.01 -1.67 0.19 115.95 123.11 1bj3 h TRP 23 Ca -0.45 0.04 0.18 0.00 2.11 0.00 0.00 58.89 60.77 1bj3 h TRP 23 Cb 1.23 0.37 -0.07 0.00 -2.10 0.00 0.00 29.16 28.60 1bj3 h TRP 23 CO 0.56 -0.36 0.57 -0.44 -2.79 0.00 0.00 178.44 175.98 1bj3 h ASP 24 N -0.33 0.48 1.17 2.65 3.32 -1.93 -1.12 116.42 120.67 1bj3 h ASP 24 Ca 0.12 0.04 -0.13 0.00 0.02 0.00 0.00 57.03 57.08 1bj3 h ASP 24 Cb 0.51 -0.05 -0.02 0.00 0.22 0.00 0.00 39.33 39.99 1bj3 h ASP 24 CO -0.37 0.22 -0.87 0.44 -1.72 0.00 0.00 179.24 176.93 1bj3 h ASP 25 N 0.49 0.00 1.19 6.45 3.32 -1.27 -2.89 116.42 123.71 1bj3 h ASP 25 Ca 0.45 0.00 -0.16 0.00 0.02 0.00 0.00 57.03 57.34 1bj3 h ASP 25 Cb 0.99 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.51 1bj3 h ASP 25 CO -0.18 0.51 -0.83 0.00 -1.72 0.00 0.00 179.24 177.02 1bj3 h ALA 26 N 1.49 0.54 -0.07 3.45 0.00 -0.12 -2.46 119.26 122.08 1bj3 h ALA 26 Ca -0.06 -0.72 -0.04 0.00 0.00 0.00 0.00 54.91 54.09 1bj3 h ALA 26 Cb 1.45 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 19.17 1bj3 h ALA 26 CO 0.06 0.96 -0.11 1.49 0.00 0.00 0.00 179.25 181.65 1bj3 h GLU 27 N 0.00 0.20 -0.38 0.00 4.57 -1.29 -2.02 114.58 115.65 1bj3 h GLU 27 Ca -0.03 -0.12 -0.06 0.00 -1.18 0.00 0.00 59.36 57.98 1bj3 h GLU 27 Cb 1.59 0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 30.17 1bj3 h GLU 27 CO 0.09 0.68 -0.00 -0.09 -1.18 0.00 0.00 179.01 178.51 1bj3 h ARG 28 N -0.27 0.60 -0.17 1.92 9.65 -1.59 -2.52 114.38 122.01 1bj3 h ARG 28 Ca 0.01 -0.14 -0.11 0.00 -1.10 0.00 0.00 59.98 58.64 1bj3 h ARG 28 Cb 0.66 -0.08 -0.01 0.00 -1.39 0.00 0.00 29.97 29.14 1bj3 h ARG 28 CO 0.02 0.63 -0.36 0.35 2.80 0.00 0.00 179.97 183.41 1bj3 h PHE 29 N 0.58 0.41 -0.01 2.20 3.04 -1.37 -3.18 116.94 118.61 1bj3 h PHE 29 Ca 0.12 -0.10 -0.15 0.00 3.98 0.00 0.00 57.97 61.81 1bj3 h PHE 29 Cb 0.37 -0.09 -0.02 0.00 2.56 0.00 0.00 35.95 38.76 1bj3 h PHE 29 CO 0.01 0.67 -0.72 0.00 -2.02 0.00 0.00 178.31 176.26 1bj3 h THR 31 N 0.03 1.26 -0.64 0.00 1.35 -1.49 -2.86 112.91 110.56 1bj3 h THR 31 Ca -0.01 -1.16 -0.42 0.00 -0.55 0.00 0.00 66.41 64.27 1bj3 h THR 31 Cb 1.27 1.04 -0.19 0.00 -1.73 0.00 0.00 68.15 68.54 1bj3 h THR 31 CO 0.10 0.40 0.54 -1.84 -0.25 0.00 0.00 175.52 174.46 1bj3 n GLU 32 N -4.16 2.03 0.00 4.72 0.28 -1.19 -3.92 120.64 118.39 1bj3 n GLU 32 Ca 0.01 -2.07 0.00 0.00 -0.16 0.00 0.00 57.16 54.94 1bj3 n GLU 32 Cb 0.36 -1.81 0.00 0.00 1.43 0.00 0.00 31.44 31.42 1bj3 n GLU 32 CO 0.00 0.00 0.00 1.04 -0.16 0.00 0.00 177.13 178.01 1bj3 n GLN 33 N -0.14 1.89 -3.83 3.44 1.13 -1.08 -5.02 117.38 113.78 1bj3 n GLN 33 Ca 0.40 0.00 -0.07 0.00 -1.94 0.00 0.00 57.00 55.39 1bj3 n GLN 33 Cb 0.72 -0.85 0.01 0.00 0.11 0.00 0.00 30.24 30.23 1bj3 n GLN 33 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1bj3 s ALA 34 N -1.46 -1.05 -0.33 -1.58 0.00 -1.25 -5.07 121.76 111.02 1bj3 s ALA 34 Ca 0.00 -0.51 -0.29 0.00 0.00 0.00 0.00 51.96 51.16 1bj3 s ALA 34 Cb 0.00 0.73 0.00 0.00 0.00 0.00 0.00 23.12 23.85 1bj3 s ALA 34 CO 0.00 -1.02 1.33 0.21 0.00 0.00 0.00 175.76 176.29 1bj3 s LYS 35 N -2.82 3.82 -0.97 0.00 2.47 -1.26 -3.39 119.74 117.59 1bj3 s LYS 35 Ca 0.15 1.16 -0.02 0.00 -1.56 0.00 0.00 55.97 55.70 1bj3 s LYS 35 Cb -0.05 -3.92 0.00 0.00 -1.46 0.00 0.00 37.83 32.40 1bj3 s LYS 35 CO 0.09 -1.24 0.82 0.41 0.16 0.00 0.00 175.35 175.58 1bj3 n GLY 36 N 4.52 -0.19 3.91 5.54 0.00 -1.26 -4.92 105.19 112.79 1bj3 n GLY 36 Ca 0.15 -0.01 -0.27 0.00 0.00 0.00 0.00 46.02 45.90 1bj3 n GLY 36 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1bj3 s GLY 37 N -3.82 1.50 0.33 -0.02 0.00 -1.22 -4.66 107.32 99.43 1bj3 s GLY 37 Ca 0.13 -0.57 -0.17 0.00 0.00 0.00 0.00 44.72 44.10 1bj3 s GLY 37 CO 0.57 -0.40 0.86 0.30 0.00 0.00 0.00 173.10 174.43 1bj3 s HIS 38 N -2.74 0.11 0.39 1.90 3.76 -0.83 -3.77 115.29 114.10 1bj3 s HIS 38 Ca 0.48 -0.71 -0.24 0.00 -0.15 0.00 0.00 55.06 54.44 1bj3 s HIS 38 Cb -0.10 0.80 -0.09 0.00 1.11 0.00 0.00 32.58 34.30 1bj3 s HIS 38 CO 0.44 -1.39 1.02 -0.51 -0.85 0.00 0.00 174.74 173.45 1bj3 s LEU 39 N -3.17 4.17 0.25 0.89 1.43 -1.26 -0.29 118.68 120.70 1bj3 s LEU 39 Ca 0.17 1.97 -0.29 0.00 -1.03 0.00 0.00 54.13 54.95 1bj3 s LEU 39 Cb -0.04 -4.17 -0.14 0.00 0.03 0.00 0.00 46.19 41.86 1bj3 s LEU 39 CO 0.10 -0.39 1.07 0.55 0.23 0.00 0.00 176.35 177.90 1bj3 n VAL 40 N 0.02 1.63 -3.90 -1.59 3.14 -0.01 -4.21 118.33 113.41 1bj3 n VAL 40 Ca 0.04 -0.41 -0.35 0.00 -2.96 0.00 0.00 64.34 60.67 1bj3 n VAL 40 Cb 0.50 -0.97 -0.14 0.00 -1.06 0.00 0.00 33.84 32.18 1bj3 n VAL 40 CO 0.00 0.00 0.00 -0.94 -6.46 0.00 0.00 176.83 169.43 1bj3 s SER 41 N -0.36 4.73 -0.67 6.55 1.04 -1.26 -0.67 113.70 123.06 1bj3 s SER 41 Ca 0.63 -1.07 -0.20 0.00 0.48 0.00 0.00 55.95 55.79 1bj3 s SER 41 Cb -0.74 -1.72 0.10 0.00 0.10 0.00 0.00 66.02 63.76 1bj3 s SER 41 CO 0.57 -0.21 0.86 -0.63 0.98 0.00 0.00 173.24 174.81 1bj3 s ILE 42 N 1.31 4.65 -1.43 -1.02 1.09 -1.26 -4.84 121.20 119.69 1bj3 s ILE 42 Ca -0.02 -0.89 0.15 0.00 -1.10 0.00 0.00 60.65 58.79 1bj3 s ILE 42 Cb -0.18 -4.60 0.38 0.00 -1.06 0.00 0.00 42.46 37.00 1bj3 s ILE 42 CO -0.02 -1.30 1.30 -0.62 -0.10 0.00 0.00 174.94 174.21 1bj3 n GLU 43 N 6.79 2.54 -3.84 2.79 1.02 -1.26 -4.97 120.64 123.70 1bj3 n GLU 43 Ca -0.02 -2.14 -0.08 0.00 -0.02 0.00 0.00 57.16 54.89 1bj3 n GLU 43 Cb 0.44 -1.37 -0.03 0.00 -0.02 0.00 0.00 31.44 30.46 1bj3 n GLU 43 CO 0.00 0.00 0.00 -1.54 1.18 0.00 0.00 177.13 176.77 1bj3 s SER 44 N -1.06 -0.24 -0.01 1.62 1.04 -1.26 -5.04 113.70 108.76 1bj3 s SER 44 Ca 0.30 -0.62 -0.24 0.00 0.48 0.00 0.00 55.95 55.87 1bj3 s SER 44 Cb 0.16 0.65 -0.17 0.00 0.10 0.00 0.00 66.02 66.77 1bj3 s SER 44 CO 0.22 -1.21 1.13 0.00 0.98 0.00 0.00 173.24 174.36 1bj3 h ALA 45 N 2.11 -0.31 -0.68 5.32 0.00 -1.99 -2.56 119.26 121.15 1bj3 h ALA 45 Ca -0.24 -0.20 0.11 0.00 0.00 0.00 0.00 54.91 54.58 1bj3 h ALA 45 Cb 1.26 0.12 -0.08 0.00 0.00 0.00 0.00 17.79 19.08 1bj3 h ALA 45 CO 0.30 -0.45 0.27 0.78 0.00 0.00 0.00 179.25 180.15 1bj3 h GLY 46 N -0.75 0.98 0.66 0.00 0.00 -2.00 -1.07 103.07 100.90 1bj3 h GLY 46 Ca -0.03 -0.14 0.08 0.00 0.00 0.00 0.00 47.33 47.23 1bj3 h GLY 46 CO 0.05 -0.04 0.56 -2.09 0.00 0.00 0.00 176.54 175.03 1bj3 h GLU 47 N 0.45 0.97 -0.57 4.80 4.81 -1.96 -1.70 114.58 121.38 1bj3 h GLU 47 Ca 0.35 -0.06 -0.10 0.00 -0.13 0.00 0.00 59.36 59.42 1bj3 h GLU 47 Cb 0.46 -0.22 -0.02 0.00 0.63 0.00 0.00 28.75 29.60 1bj3 h GLU 47 CO -0.34 0.64 -0.04 0.00 -0.73 0.00 0.00 179.01 178.54 1bj3 h ALA 48 N 1.44 0.85 -0.63 2.92 0.00 -0.80 -0.68 119.26 122.36 1bj3 h ALA 48 Ca 0.41 -0.32 -0.09 0.00 0.00 0.00 0.00 54.91 54.91 1bj3 h ALA 48 Cb 0.24 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 1bj3 h ALA 48 CO -0.20 0.66 0.06 -0.44 0.00 0.00 0.00 179.25 179.33 1bj3 h ASP 49 N 0.93 1.03 -0.47 0.00 3.32 -0.88 -2.00 116.42 118.36 1bj3 h ASP 49 Ca 0.16 -0.27 -0.08 0.00 0.02 0.00 0.00 57.03 56.86 1bj3 h ASP 49 Cb 0.59 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.85 1bj3 h ASP 49 CO 0.04 1.05 -0.02 0.15 -1.72 0.00 0.00 179.24 178.74 1bj3 h PHE 50 N 0.99 0.92 -0.04 4.55 3.57 -1.09 -0.86 116.94 124.99 1bj3 h PHE 50 Ca 0.19 -0.17 -0.08 0.00 3.53 0.00 0.00 57.97 61.44 1bj3 h PHE 50 Cb 0.49 -0.24 -0.01 0.00 2.79 0.00 0.00 35.95 38.98 1bj3 h PHE 50 CO 0.03 0.89 -0.36 0.28 -2.23 0.00 0.00 178.31 176.92 1bj3 h VAL 51 N 0.69 1.27 -0.11 1.41 2.07 -1.04 -1.71 116.25 118.83 1bj3 h VAL 51 Ca 0.13 -1.30 -0.22 0.00 0.82 0.00 0.00 66.70 66.12 1bj3 h VAL 51 Cb 0.54 1.65 0.01 0.00 -1.52 0.00 0.00 31.29 31.97 1bj3 h VAL 51 CO 0.03 0.38 -0.81 0.00 0.02 0.00 0.00 177.57 177.19 1bj3 h ALA 52 N 1.57 0.24 -0.36 1.67 0.00 -1.12 0.41 119.26 121.67 1bj3 h ALA 52 Ca 0.01 -0.61 -0.02 0.00 0.00 0.00 0.00 54.91 54.28 1bj3 h ALA 52 Cb 0.68 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.46 1bj3 h ALA 52 CO 0.05 0.64 0.13 1.96 0.00 0.00 0.00 179.25 182.03 1bj3 h GLN 53 N 0.45 0.55 0.58 0.00 4.20 -1.02 -0.97 115.11 118.89 1bj3 h GLN 53 Ca -0.07 -0.11 -0.03 0.00 0.06 0.00 0.00 58.65 58.50 1bj3 h GLN 53 Cb 1.45 -0.08 0.01 0.00 0.30 0.00 0.00 27.48 29.15 1bj3 h GLN 53 CO 0.16 0.55 -0.28 1.25 -0.67 0.00 0.00 178.83 179.85 1bj3 h LEU 54 N 0.43 -0.66 -1.03 1.46 5.85 -1.31 0.22 115.31 120.27 1bj3 h LEU 54 Ca 0.12 0.02 0.03 0.00 0.84 0.00 0.00 57.88 58.88 1bj3 h LEU 54 Cb 0.22 0.17 -0.05 0.00 0.37 0.00 0.00 40.66 41.37 1bj3 h LEU 54 CO -0.01 -0.46 0.65 0.58 -0.34 0.00 0.00 178.44 178.86 1bj3 h VAL 55 N -0.79 1.21 -0.10 1.05 2.07 -0.89 -0.29 116.25 118.51 1bj3 h VAL 55 Ca -0.08 -0.44 -0.03 0.00 0.82 0.00 0.00 66.70 66.97 1bj3 h VAL 55 Cb 0.60 -0.20 -0.00 0.00 -1.52 0.00 0.00 31.29 30.17 1bj3 h VAL 55 CO 0.13 0.24 -0.04 0.74 0.02 0.00 0.00 177.57 178.65 1bj3 h THR 56 N 1.29 1.31 0.00 2.57 2.02 -1.03 -0.28 112.91 118.79 1bj3 h THR 56 Ca 0.38 -1.04 0.00 0.00 0.77 0.00 0.00 66.41 66.52 1bj3 h THR 56 Cb -0.06 1.80 0.00 0.00 -1.74 0.00 0.00 68.15 68.15 1bj3 h THR 56 CO -0.10 0.29 0.00 1.21 0.37 0.00 0.00 175.52 177.29 1bj3 n GLU 57 N -4.74 0.14 0.00 6.66 2.13 0.75 -4.10 120.64 121.48 1bj3 n GLU 57 Ca -0.07 0.35 0.00 0.00 0.66 0.00 0.00 57.16 58.10 1bj3 n GLU 57 Cb 0.26 -1.75 0.00 0.00 0.27 0.00 0.00 31.44 30.22 1bj3 n GLU 57 CO 0.00 0.00 0.00 0.09 -0.41 0.00 0.00 177.13 176.81 1bj3 n ASN 58 N -2.01 2.02 -0.01 4.31 3.02 -0.16 -4.92 115.26 117.52 1bj3 n ASN 58 Ca 0.03 0.00 -0.19 0.00 -0.03 0.00 0.00 54.58 54.39 1bj3 n ASN 58 Cb 0.23 0.00 -0.14 0.00 -0.61 0.00 0.00 39.78 39.26 1bj3 n ASN 58 CO 0.00 0.00 0.00 0.40 -2.62 0.00 0.00 177.26 175.04 1bj3 h ILE 59 N 0.00 1.38 0.00 2.41 2.04 -1.23 -3.45 117.51 118.65 1bj3 h ILE 59 Ca 0.00 -2.41 0.00 0.00 1.00 0.00 0.00 64.86 63.45 1bj3 h ILE 59 Cb 0.83 3.00 0.00 0.00 -0.74 0.00 0.00 36.82 39.91 1bj3 h ILE 59 CO 0.00 0.63 0.23 1.67 0.00 0.00 0.00 178.15 180.68 1bj3 n GLN 60 N -4.23 0.00 0.00 2.37 0.00 -1.18 -4.19 117.38 110.15 1bj3 n GLN 60 Ca -0.18 0.00 0.00 0.00 -0.00 0.00 0.00 57.00 56.82 1bj3 n GLN 60 Cb 0.74 -0.78 0.00 0.00 0.00 0.00 0.00 30.24 30.20 1bj3 n GLN 60 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.06 177.33 1bj3 n ASN 61 N 2.41 0.15 -3.32 1.69 2.04 -1.26 -4.99 115.26 111.97 1bj3 n ASN 61 Ca 0.00 -0.05 -0.11 0.00 -0.44 0.00 0.00 54.58 53.99 1bj3 n ASN 61 Cb 0.11 0.12 -0.07 0.00 -2.53 0.00 0.00 39.78 37.42 1bj3 n ASN 61 CO 0.00 0.00 0.00 -0.89 -0.44 0.00 0.00 177.26 175.93 1bj3 s THR 62 N -0.15 -0.58 -0.07 5.53 2.01 -1.26 -5.12 115.64 115.99 1bj3 s THR 62 Ca 0.00 -0.37 -0.05 0.00 0.31 0.00 0.00 61.69 61.58 1bj3 s THR 62 Cb 0.00 -0.95 -0.02 0.00 0.01 0.00 0.00 72.50 71.53 1bj3 s THR 62 CO 0.00 -0.33 0.28 1.17 -0.69 0.00 0.00 174.62 175.05 1bj3 n LYS 63 N 5.26 0.00 -2.56 4.92 4.81 -1.26 -4.89 118.16 124.43 1bj3 n LYS 63 Ca 0.01 0.00 0.01 0.00 -0.87 0.00 0.00 58.31 57.46 1bj3 n LYS 63 Cb 0.49 -0.19 0.00 0.00 0.02 0.00 0.00 35.03 35.35 1bj3 n LYS 63 CO 0.00 0.00 0.00 -1.13 1.17 0.00 0.00 177.40 177.44 1bj3 n SER 64 N 1.01 -0.36 -4.94 3.14 3.41 -1.26 -5.17 113.62 109.46 1bj3 n SER 64 Ca 0.07 -1.05 -0.23 0.00 -0.26 0.00 0.00 58.87 57.40 1bj3 n SER 64 Cb -0.00 0.55 0.05 0.00 -0.26 0.00 0.00 64.21 64.54 1bj3 n SER 64 CO 0.00 0.00 0.00 -0.31 -0.16 0.00 0.00 175.04 174.57 1bj3 s TYR 65 N -2.51 2.79 -0.11 7.33 2.02 -1.26 -4.45 117.35 121.16 1bj3 s TYR 65 Ca 0.10 0.10 -0.02 0.00 -0.37 0.00 0.00 57.07 56.88 1bj3 s TYR 65 Cb -0.00 -2.90 0.04 0.00 -0.40 0.00 0.00 41.96 38.69 1bj3 s TYR 65 CO -0.00 -1.09 -0.00 0.08 -1.57 0.00 0.00 175.55 172.96 1bj3 s VAL 66 N -2.93 0.55 0.90 0.71 1.01 -0.76 -3.61 120.40 116.27 1bj3 s VAL 66 Ca 0.59 -0.14 -0.11 0.00 0.00 0.00 0.00 61.98 62.32 1bj3 s VAL 66 Cb -0.10 -0.77 0.14 0.00 0.00 0.00 0.00 36.38 35.65 1bj3 s VAL 66 CO 0.41 0.16 1.16 0.26 0.00 0.00 0.00 175.10 177.08 1bj3 s TRP 67 N 1.89 1.61 0.08 5.22 0.23 -0.64 -0.94 118.94 126.38 1bj3 s TRP 67 Ca 0.03 1.79 -0.04 0.00 -2.03 0.00 0.00 56.10 55.85 1bj3 s TRP 67 Cb -0.14 -3.38 -0.02 0.00 0.03 0.00 0.00 33.47 29.96 1bj3 s TRP 67 CO -0.06 -2.86 0.07 0.96 0.96 0.00 0.00 176.95 176.02 1bj3 s ILE 68 N -2.56 0.17 -1.10 2.03 -4.36 -1.21 -4.21 121.20 109.98 1bj3 s ILE 68 Ca 0.68 -1.57 0.09 0.00 -0.26 0.00 0.00 60.65 59.59 1bj3 s ILE 68 Cb -0.24 -1.52 0.09 0.00 1.25 0.00 0.00 42.46 42.05 1bj3 s ILE 68 CO 0.57 -0.79 1.26 0.61 0.24 0.00 0.00 174.94 176.83 1bj3 n GLY 69 N 0.01 -0.76 3.71 6.27 0.00 0.16 -4.68 105.19 109.90 1bj3 n GLY 69 Ca -0.13 -0.03 -0.42 0.00 0.00 0.00 0.00 46.02 45.43 1bj3 n GLY 69 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1bj3 s LEU 70 N -2.90 4.35 -0.21 0.99 2.96 -1.26 -5.01 118.68 117.59 1bj3 s LEU 70 Ca 0.05 2.05 -0.26 0.00 -0.22 0.00 0.00 54.13 55.75 1bj3 s LEU 70 Cb 0.06 -3.57 0.07 0.00 0.50 0.00 0.00 46.19 43.24 1bj3 s LEU 70 CO 0.16 -0.54 0.69 -0.60 -1.32 0.00 0.00 176.35 174.73 1bj3 s ARG 71 N 1.38 0.87 -0.46 1.98 3.52 -1.26 -2.81 118.95 122.16 1bj3 s ARG 71 Ca 0.60 0.80 -0.28 0.00 -0.13 0.00 0.00 55.73 56.72 1bj3 s ARG 71 Cb -0.30 0.42 -0.01 0.00 -1.56 0.00 0.00 34.95 33.49 1bj3 s ARG 71 CO 0.28 -0.15 1.75 0.54 -0.81 0.00 0.00 175.30 176.91 1bj3 s VAL 72 N -0.00 3.50 -1.24 7.11 0.11 -1.23 -4.84 120.40 123.82 1bj3 s VAL 72 Ca -0.03 0.44 -0.19 0.00 -2.93 0.00 0.00 61.98 59.27 1bj3 s VAL 72 Cb -0.04 -3.88 0.05 0.00 -1.53 0.00 0.00 36.38 30.98 1bj3 s VAL 72 CO 0.03 -0.70 1.72 -1.10 -3.33 0.00 0.00 175.10 171.72 1bj3 s GLN 73 N 6.10 3.74 0.09 1.54 -1.52 -1.26 -4.78 119.66 123.57 1bj3 s GLN 73 Ca 0.71 -1.74 -0.23 0.00 -1.95 0.00 0.00 55.36 52.15 1bj3 s GLN 73 Cb -0.17 -5.47 0.08 0.00 -0.22 0.00 0.00 33.01 27.23 1bj3 s GLN 73 CO 0.28 -2.45 1.06 0.41 -0.25 0.00 0.00 175.29 174.34 1bj3 n GLY 74 N 5.71 0.47 0.48 3.09 0.00 -1.26 -5.05 105.19 108.62 1bj3 n GLY 74 Ca 0.46 -1.09 0.05 0.00 0.00 0.00 0.00 46.02 45.44 1bj3 n GLY 74 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1bj3 n LYS 75 N -0.75 1.83 -2.32 1.61 3.00 -1.26 -4.99 118.16 115.28 1bj3 n LYS 75 Ca 0.01 -1.60 -0.43 0.00 -0.00 0.00 0.00 58.31 56.29 1bj3 n LYS 75 Cb 0.54 -1.21 -0.02 0.00 0.00 0.00 0.00 35.03 34.34 1bj3 n LYS 75 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.40 176.19 1bj3 s GLU 76 N -0.91 4.17 0.48 1.64 8.01 -1.26 -4.88 118.70 125.94 1bj3 s GLU 76 Ca 0.16 1.74 0.30 0.00 0.01 0.00 0.00 54.97 57.18 1bj3 s GLU 76 Cb 0.09 -3.84 1.11 0.00 -4.31 0.00 0.00 34.13 27.19 1bj3 s GLU 76 CO 0.13 -0.80 1.87 -0.22 0.01 0.00 0.00 175.26 176.25 1bj3 h LYS 77 N 8.71 0.00 -3.84 1.61 3.64 -2.00 -3.43 116.57 121.26 1bj3 h LYS 77 Ca -0.29 0.00 -0.09 0.00 -1.27 0.00 0.00 60.65 58.99 1bj3 h LYS 77 Cb 1.12 0.00 -0.13 0.00 -0.41 0.00 0.00 32.23 32.81 1bj3 h LYS 77 CO 0.97 0.00 -0.34 1.14 -2.27 0.00 0.00 179.45 178.95 1bj3 s GLN 78 N -3.52 0.98 0.00 1.90 0.00 -1.26 -4.85 119.66 112.92 1bj3 s GLN 78 Ca 0.03 -1.05 0.00 0.00 -0.00 0.00 0.00 55.36 54.34 1bj3 s GLN 78 Cb 0.08 0.36 0.00 0.00 0.00 0.00 0.00 33.01 33.45 1bj3 s GLN 78 CO 0.55 -0.34 0.53 0.00 0.00 0.00 0.00 175.29 176.03 1bj3 s SER 80 N -0.28 6.54 0.24 0.00 1.04 -1.26 -4.94 113.70 115.06 1bj3 s SER 80 Ca 0.00 0.29 -0.06 0.00 0.48 0.00 0.00 55.95 56.65 1bj3 s SER 80 Cb 0.00 -2.55 0.45 0.00 0.10 0.00 0.00 66.02 64.02 1bj3 s SER 80 CO 0.00 -1.35 1.65 0.28 0.98 0.00 0.00 173.24 174.80 1bj3 h SER 81 N 9.36 -0.24 -4.25 7.02 0.02 -1.97 -3.45 113.55 120.04 1bj3 h SER 81 Ca -0.24 0.18 -0.39 0.00 -0.84 0.00 0.00 61.79 60.50 1bj3 h SER 81 Cb 1.06 0.30 -0.14 0.00 0.14 0.00 0.00 62.40 63.76 1bj3 h SER 81 CO 1.15 -0.14 -0.60 -1.61 -1.14 0.00 0.00 176.83 174.49 1bj3 s GLU 82 N -6.09 1.52 0.51 3.45 2.02 -1.26 -2.47 118.70 116.38 1bj3 s GLU 82 Ca -0.13 -1.84 -0.05 0.00 0.02 0.00 0.00 54.97 52.96 1bj3 s GLU 82 Cb 0.22 -0.35 -0.02 0.00 0.10 0.00 0.00 34.13 34.07 1bj3 s GLU 82 CO 0.75 -0.32 0.82 -1.58 0.02 0.00 0.00 175.26 174.96 1bj3 s TRP 83 N -3.62 3.48 0.53 1.61 0.52 -0.15 -4.89 118.94 116.42 1bj3 s TRP 83 Ca 0.36 0.78 0.31 0.00 0.02 0.00 0.00 56.10 57.57 1bj3 s TRP 83 Cb 0.07 -2.42 1.45 0.00 -1.15 0.00 0.00 33.47 31.42 1bj3 s TRP 83 CO 0.15 -0.43 1.88 0.77 0.02 0.00 0.00 176.95 179.33 1bj3 h SER 84 N 0.11 0.04 0.38 2.95 0.02 -2.01 0.15 113.55 115.18 1bj3 h SER 84 Ca -0.46 0.01 0.00 0.00 -0.84 0.00 0.00 61.79 60.49 1bj3 h SER 84 Cb 1.22 -0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.76 1bj3 h SER 84 CO 0.61 0.01 0.00 -0.90 -1.14 0.00 0.00 176.83 175.42 1bj3 n ASP 85 N -4.29 0.00 0.00 3.07 5.68 -1.26 -4.91 116.55 114.84 1bj3 n ASP 85 Ca 0.19 -0.40 0.00 0.00 -0.50 0.00 0.00 54.79 54.09 1bj3 n ASP 85 Cb 0.96 -0.19 0.00 0.00 -1.14 0.00 0.00 41.12 40.75 1bj3 n ASP 85 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1bj3 n GLY 86 N 1.12 0.75 3.93 6.12 0.00 0.52 -5.08 105.19 112.54 1bj3 n GLY 86 Ca 0.17 -0.37 -0.26 0.00 0.00 0.00 0.00 46.02 45.56 1bj3 n GLY 86 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1bj3 s SER 87 N -2.34 6.35 -0.01 1.61 0.01 -1.24 -4.86 113.70 113.23 1bj3 s SER 87 Ca 0.00 0.53 -0.30 0.00 1.31 0.00 0.00 55.95 57.49 1bj3 s SER 87 Cb 0.00 -2.07 -0.03 0.00 0.21 0.00 0.00 66.02 64.13 1bj3 s SER 87 CO 0.00 -0.24 1.08 -0.44 0.41 0.00 0.00 173.24 174.05 1bj3 s SER 88 N -3.65 7.22 -0.93 2.44 0.01 -1.26 -0.97 113.70 116.55 1bj3 s SER 88 Ca 0.41 1.76 -0.24 0.00 1.31 0.00 0.00 55.95 59.19 1bj3 s SER 88 Cb -0.10 -2.57 0.05 0.00 0.21 0.00 0.00 66.02 63.61 1bj3 s SER 88 CO 0.33 -0.39 1.38 0.54 0.41 0.00 0.00 173.24 175.51 1bj3 s VAL 89 N 1.36 3.91 -0.17 3.43 0.11 -1.03 -4.78 120.40 123.23 1bj3 s VAL 89 Ca 0.54 -0.47 0.14 0.00 -2.93 0.00 0.00 61.98 59.26 1bj3 s VAL 89 Cb -0.23 -5.00 0.38 0.00 -1.53 0.00 0.00 36.38 29.99 1bj3 s VAL 89 CO 0.26 -1.89 1.19 -1.54 -3.33 0.00 0.00 175.10 169.79 1bj3 n SER 90 N 8.89 1.73 -3.76 3.54 3.41 -1.26 -4.97 113.62 121.20 1bj3 n SER 90 Ca 0.23 -3.48 -0.13 0.00 -0.26 0.00 0.00 58.87 55.23 1bj3 n SER 90 Cb 0.50 -0.47 -0.14 0.00 -0.26 0.00 0.00 64.21 63.84 1bj3 n SER 90 CO 0.00 0.00 0.00 -0.47 -0.16 0.00 0.00 175.04 174.41 1bj3 s TYR 91 N -2.75 -0.20 0.07 7.33 5.04 -1.26 -5.17 117.35 120.41 1bj3 s TYR 91 Ca 0.35 0.53 -0.04 0.00 -2.44 0.00 0.00 57.07 55.47 1bj3 s TYR 91 Cb 0.34 -0.02 -0.02 0.00 0.35 0.00 0.00 41.96 42.61 1bj3 s TYR 91 CO -0.05 -0.16 0.06 -1.83 -1.34 0.00 0.00 175.55 172.23 1bj3 s GLU 92 N 0.90 0.70 -0.44 4.97 4.04 -1.26 -5.05 118.70 122.56 1bj3 s GLU 92 Ca -0.07 -1.11 0.07 0.00 0.04 0.00 0.00 54.97 53.90 1bj3 s GLU 92 Cb -0.08 0.26 0.34 0.00 0.02 0.00 0.00 34.13 34.67 1bj3 s GLU 92 CO -0.05 -0.17 1.19 -1.71 -1.84 0.00 0.00 175.26 172.68 1bj3 n ASN 93 N 0.04 -2.17 -4.77 0.83 5.15 -1.26 -5.14 115.26 107.94 1bj3 n ASN 93 Ca -0.14 -3.31 -0.36 0.00 -0.60 0.00 0.00 54.58 50.17 1bj3 n ASN 93 Cb 0.62 1.62 -0.00 0.00 -0.53 0.00 0.00 39.78 41.48 1bj3 n ASN 93 CO 0.00 0.00 0.00 0.26 1.40 0.00 0.00 177.26 178.92 1bj3 s TRP 94 N 0.21 2.78 0.03 1.20 0.52 -1.26 -5.04 118.94 117.38 1bj3 s TRP 94 Ca 0.22 1.54 -0.19 0.00 0.02 0.00 0.00 56.10 57.70 1bj3 s TRP 94 Cb 0.33 -3.33 -0.06 0.00 -1.15 0.00 0.00 33.47 29.26 1bj3 s TRP 94 CO -0.06 -1.53 0.54 0.42 0.02 0.00 0.00 176.95 176.34 1bj3 s ILE 95 N -1.66 4.86 0.11 2.03 1.01 -1.26 -4.98 121.20 121.30 1bj3 s ILE 95 Ca 0.68 1.14 -0.18 0.00 0.00 0.00 0.00 60.65 62.29 1bj3 s ILE 95 Cb -0.26 -3.87 -0.05 0.00 0.01 0.00 0.00 42.46 38.30 1bj3 s ILE 95 CO 0.31 0.52 1.63 -0.08 0.00 0.00 0.00 174.94 177.31 1bj3 h GLU 96 N 4.93 0.48 -0.07 2.79 4.57 -1.96 -1.00 114.58 124.32 1bj3 h GLU 96 Ca -0.49 -0.10 0.02 0.00 -1.18 0.00 0.00 59.36 57.61 1bj3 h GLU 96 Cb 1.21 -0.07 -0.00 0.00 -0.16 0.00 0.00 28.75 29.73 1bj3 h GLU 96 CO 0.65 0.52 0.16 0.00 -1.18 0.00 0.00 179.01 179.17 1bj3 h ALA 97 N 0.93 1.42 -0.00 2.92 0.00 -2.00 -2.25 119.26 120.28 1bj3 h ALA 97 Ca 0.10 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1bj3 h ALA 97 Cb 0.25 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.04 1bj3 h ALA 97 CO -0.00 -0.20 -0.10 0.39 0.00 0.00 0.00 179.25 179.34 1bj3 n GLU 98 N -3.34 0.69 -3.37 0.00 -0.58 -0.39 -4.45 120.64 109.20 1bj3 n GLU 98 Ca -0.01 -0.22 -0.46 0.00 -0.42 0.00 0.00 57.16 56.05 1bj3 n GLU 98 Cb 0.25 -1.50 -0.02 0.00 -0.57 0.00 0.00 31.44 29.60 1bj3 n GLU 98 CO 0.00 0.00 0.00 0.45 -0.48 0.00 0.00 177.13 177.10 1bj3 s SER 99 N -2.46 6.70 -1.30 1.62 0.15 -0.85 -4.90 113.70 112.66 1bj3 s SER 99 Ca 0.29 -2.86 -0.18 0.00 0.70 0.00 0.00 55.95 53.90 1bj3 s SER 99 Cb 0.20 -2.17 0.07 0.00 -1.71 0.00 0.00 66.02 62.40 1bj3 s SER 99 CO 0.47 -0.51 1.74 0.29 1.20 0.00 0.00 173.24 176.44 1bj3 n LYS 100 N 3.71 3.17 0.01 5.44 5.02 -1.26 -4.61 118.16 129.63 1bj3 n LYS 100 Ca 0.15 -3.26 0.11 0.00 -2.02 0.00 0.00 58.31 53.28 1bj3 n LYS 100 Cb 0.45 -3.50 -0.02 0.00 -0.02 0.00 0.00 35.03 31.94 1bj3 n LYS 100 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 1bj3 n THR 101 N 6.42 0.05 -4.06 -0.18 -2.24 -1.17 -4.22 114.28 108.88 1bj3 n THR 101 Ca 0.49 -0.11 -0.27 0.00 -2.27 0.00 0.00 64.05 61.89 1bj3 n THR 101 Cb 0.46 0.55 -0.05 0.00 -2.10 0.00 0.00 70.33 69.19 1bj3 n THR 101 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1bj3 s LEU 103 N -2.94 3.80 0.00 0.00 1.43 -1.12 0.07 118.68 119.91 1bj3 s LEU 103 Ca 0.31 -0.18 0.01 0.00 -1.03 0.00 0.00 54.13 53.24 1bj3 s LEU 103 Cb -0.11 -2.38 -0.00 0.00 0.03 0.00 0.00 46.19 43.73 1bj3 s LEU 103 CO 0.23 0.03 0.05 0.61 0.23 0.00 0.00 176.35 177.50 1bj3 n GLY 104 N -0.68 3.78 3.16 -3.19 0.00 -0.20 -3.28 105.19 104.77 1bj3 n GLY 104 Ca -0.08 -1.68 -0.10 0.00 0.00 0.00 0.00 46.02 44.16 1bj3 n GLY 104 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1bj3 s LEU 105 N 0.00 2.37 0.03 0.99 1.02 -0.11 -1.94 118.68 121.04 1bj3 s LEU 105 Ca 0.07 -1.05 -0.27 0.00 0.02 0.00 0.00 54.13 52.89 1bj3 s LEU 105 Cb 0.00 0.04 0.08 0.00 0.02 0.00 0.00 46.19 46.33 1bj3 s LEU 105 CO 0.05 -0.54 0.69 -1.83 0.02 0.00 0.00 176.35 174.73 1bj3 s GLU 106 N -3.89 1.10 0.30 1.70 -1.05 -1.26 -1.82 118.70 113.78 1bj3 s GLU 106 Ca 0.14 -0.10 0.02 0.00 -0.15 0.00 0.00 54.97 54.87 1bj3 s GLU 106 Cb 0.06 0.51 0.49 0.00 -0.44 0.00 0.00 34.13 34.76 1bj3 s GLU 106 CO -0.04 -0.42 1.81 -0.22 0.95 0.00 0.00 175.26 177.34 1bj3 h LYS 107 N 2.46 0.58 -0.93 -4.83 3.64 -1.94 0.35 116.57 115.90 1bj3 h LYS 107 Ca -0.29 -0.15 0.22 0.00 -1.27 0.00 0.00 60.65 59.16 1bj3 h LYS 107 Cb 1.22 -0.07 -0.07 0.00 -0.41 0.00 0.00 32.23 32.90 1bj3 h LYS 107 CO 0.37 0.65 0.62 1.49 -2.27 0.00 0.00 179.45 180.31 1bj3 h GLU 108 N 0.55 0.35 -0.40 1.90 4.81 -1.96 0.72 114.58 120.55 1bj3 h GLU 108 Ca 0.11 -0.02 -0.19 0.00 -0.13 0.00 0.00 59.36 59.13 1bj3 h GLU 108 Cb 0.43 -0.08 -0.11 0.00 0.63 0.00 0.00 28.75 29.62 1bj3 h GLU 108 CO 0.02 0.23 -0.00 0.25 -0.73 0.00 0.00 179.01 178.78 1bj3 n THR 109 N -4.51 2.59 -3.33 0.32 -2.24 -1.01 -4.95 114.28 101.14 1bj3 n THR 109 Ca 0.20 -2.57 -0.23 0.00 -2.27 0.00 0.00 64.05 59.19 1bj3 n THR 109 Cb 0.76 -0.33 -0.00 0.00 -2.10 0.00 0.00 70.33 68.67 1bj3 n THR 109 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1bj3 n GLY 110 N -1.05 -0.49 1.90 3.38 0.00 0.25 -1.84 105.19 107.34 1bj3 n GLY 110 Ca 0.34 0.09 -0.10 0.00 0.00 0.00 0.00 46.02 46.36 1bj3 n GLY 110 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1bj3 n PHE 111 N -4.00 -0.75 0.37 1.61 3.72 0.12 -4.78 117.46 113.75 1bj3 n PHE 111 Ca -0.02 0.00 0.07 0.00 -0.05 0.00 0.00 57.45 57.45 1bj3 n PHE 111 Cb 0.55 -2.22 0.10 0.00 -0.94 0.00 0.00 39.48 36.98 1bj3 n PHE 111 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 1bj3 n ARG 112 N -1.88 1.59 -4.31 -1.08 5.12 -0.77 -4.42 116.66 110.91 1bj3 n ARG 112 Ca -0.10 -1.64 -0.19 0.00 -1.93 0.00 0.00 57.85 53.99 1bj3 n ARG 112 Cb 0.38 -1.31 -0.13 0.00 -1.16 0.00 0.00 32.46 30.24 1bj3 n ARG 112 CO 0.00 0.00 0.00 0.15 -1.93 0.00 0.00 177.63 175.85 1bj3 s LYS 113 N -1.17 0.86 -0.19 5.56 3.01 -1.25 -5.06 119.74 121.49 1bj3 s LYS 113 Ca 0.21 -0.71 -0.28 0.00 -1.01 0.00 0.00 55.97 54.19 1bj3 s LYS 113 Cb 0.14 -0.84 -0.00 0.00 -1.01 0.00 0.00 37.83 36.11 1bj3 s LYS 113 CO 0.19 0.21 0.95 -1.58 0.51 0.00 0.00 175.35 175.63 1bj3 s TRP 114 N -0.85 3.39 -0.19 3.18 0.51 -1.26 -4.39 118.94 119.32 1bj3 s TRP 114 Ca 0.00 1.39 -0.03 0.00 -2.12 0.00 0.00 56.10 55.35 1bj3 s TRP 114 Cb -0.08 -3.16 -0.01 0.00 -0.81 0.00 0.00 33.47 29.41 1bj3 s TRP 114 CO 0.01 -0.36 -0.07 0.08 -0.51 0.00 0.00 176.95 176.10 1bj3 s VAL 115 N 2.68 3.27 -0.18 4.03 1.01 -0.82 -4.92 120.40 125.47 1bj3 s VAL 115 Ca 0.42 -0.54 -0.29 0.00 0.00 0.00 0.00 61.98 61.57 1bj3 s VAL 115 Cb -0.16 -2.46 -0.04 0.00 0.00 0.00 0.00 36.38 33.72 1bj3 s VAL 115 CO 0.10 0.46 1.81 0.20 0.00 0.00 0.00 175.10 177.66 1bj3 s ASN 116 N 1.15 6.18 0.17 3.32 -0.87 -1.26 -1.03 114.94 122.60 1bj3 s ASN 116 Ca 0.02 1.85 0.07 0.00 -1.57 0.00 0.00 52.86 53.22 1bj3 s ASN 116 Cb -0.14 -2.53 -0.04 0.00 -0.02 0.00 0.00 41.25 38.51 1bj3 s ASN 116 CO -0.02 -1.38 -0.14 0.27 -2.57 0.00 0.00 177.10 173.27 1bj3 s ILE 117 N 5.76 1.53 0.07 0.60 -4.36 0.11 -4.86 121.20 120.05 1bj3 s ILE 117 Ca 0.81 -2.06 -0.31 0.00 -0.26 0.00 0.00 60.65 58.83 1bj3 s ILE 117 Cb -0.30 -1.89 -0.08 0.00 1.25 0.00 0.00 42.46 41.45 1bj3 s ILE 117 CO 0.33 -0.58 1.52 -0.47 0.24 0.00 0.00 174.94 175.98 1bj3 s TYR 118 N -2.84 2.76 0.58 1.37 5.04 -1.26 -1.39 117.35 121.61 1bj3 s TYR 118 Ca 0.18 0.61 0.31 0.00 -2.44 0.00 0.00 57.07 55.72 1bj3 s TYR 118 Cb -0.01 -3.82 1.84 0.00 0.35 0.00 0.00 41.96 40.31 1bj3 s TYR 118 CO 0.05 -3.15 2.25 0.00 -1.34 0.00 0.00 175.55 173.36 1bj3 n GLY 120 N -1.24 -0.65 3.47 0.00 0.00 -1.26 -2.42 105.19 103.09 1bj3 n GLY 120 Ca -0.03 -0.15 -0.29 0.00 0.00 0.00 0.00 46.02 45.55 1bj3 n GLY 120 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1bj3 s GLN 121 N -1.92 -1.42 -0.28 1.61 -0.21 -0.64 -4.83 119.66 111.97 1bj3 s GLN 121 Ca 0.20 0.46 -0.02 0.00 0.02 0.00 0.00 55.36 56.02 1bj3 s GLN 121 Cb 0.09 -1.53 0.09 0.00 1.00 0.00 0.00 33.01 32.67 1bj3 s GLN 121 CO 0.15 -3.96 0.08 -0.65 -2.12 0.00 0.00 175.29 168.80 1bj3 s GLN 122 N -4.81 0.62 0.15 2.91 -0.21 -1.25 -3.35 119.66 113.72 1bj3 s GLN 122 Ca 0.68 -0.81 0.00 0.00 0.02 0.00 0.00 55.36 55.25 1bj3 s GLN 122 Cb -0.19 -1.88 -0.04 0.00 1.00 0.00 0.00 33.01 31.89 1bj3 s GLN 122 CO 0.61 -0.90 0.04 -0.80 -2.12 0.00 0.00 175.29 172.12 1bj3 s ASN 123 N 1.76 0.69 1.00 5.90 0.01 -0.96 -4.64 114.94 118.71 1bj3 s ASN 123 Ca 0.07 -1.20 -0.00 0.00 -0.71 0.00 0.00 52.86 51.01 1bj3 s ASN 123 Cb -0.17 0.22 0.01 0.00 0.41 0.00 0.00 41.25 41.72 1bj3 s ASN 123 CO -0.23 -0.67 0.02 -0.81 -1.51 0.00 0.00 177.10 173.91 1bj3 n PRO 124 N -0.16 -0.65 -3.83 -0.60 -0.04 -1.18 -2.98 135.00 125.57 1bj3 n PRO 124 Ca -0.06 -0.04 -0.03 0.00 -0.04 0.00 0.00 63.50 63.33 1bj3 n PRO 124 Cb 0.64 -0.03 0.01 0.00 -0.04 0.00 0.00 33.50 34.07 1bj3 n PRO 124 CO 0.00 0.00 0.00 -0.59 -0.04 0.00 0.00 175.50 174.87 1bj3 s PHE 125 N -1.05 0.01 -0.07 0.54 -0.71 -1.04 -1.62 117.98 114.04 1bj3 s PHE 125 Ca 0.01 -0.39 0.03 0.00 -1.04 0.00 0.00 56.93 55.54 1bj3 s PHE 125 Cb -0.00 0.69 0.01 0.00 -1.21 0.00 0.00 43.02 42.51 1bj3 s PHE 125 CO 0.01 -0.91 -0.14 0.08 -1.34 0.00 0.00 175.22 172.91 1bj3 s VAL 126 N -2.52 1.31 0.27 -2.49 1.01 -1.26 -0.84 120.40 115.88 1bj3 s VAL 126 Ca 0.18 -0.58 0.06 0.00 0.00 0.00 0.00 61.98 61.65 1bj3 s VAL 126 Cb -0.02 -1.18 -0.03 0.00 0.00 0.00 0.00 36.38 35.15 1bj3 s VAL 126 CO 0.04 0.39 0.32 0.00 0.00 0.00 0.00 175.10 175.86 1bj3 s GLU 128 N -3.97 0.22 0.00 0.00 2.12 0.60 -1.86 118.70 115.82 1bj3 s GLU 128 Ca 0.36 0.30 0.00 0.00 0.36 0.00 0.00 54.97 55.99 1bj3 s GLU 128 Cb -0.08 0.08 0.00 0.00 0.26 0.00 0.00 34.13 34.39 1bj3 s GLU 128 CO 0.28 -0.04 0.00 0.00 -0.54 0.00 0.00 175.26 174.96