#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mgj s ARG 4 N 0.00 0.83 -0.13 -4.13 3.52 -1.07 -2.04 118.95 115.92 3mgj s ARG 4 Ca 0.00 -0.13 -0.04 0.00 -0.13 0.00 0.00 55.73 55.44 3mgj s ARG 4 Cb 0.00 0.38 -0.03 0.00 -1.56 0.00 0.00 34.95 33.74 3mgj s ARG 4 CO 0.00 -0.33 0.00 -2.00 -0.81 0.00 0.00 175.30 172.17 3mgj s GLU 5 N -2.40 3.43 0.39 5.12 2.12 -1.26 -1.33 118.70 124.77 3mgj s GLU 5 Ca 0.01 -0.43 0.07 0.00 0.36 0.00 0.00 54.97 54.98 3mgj s GLU 5 Cb -0.01 -2.92 -0.08 0.00 0.26 0.00 0.00 34.13 31.38 3mgj s GLU 5 CO -0.04 0.46 0.00 0.96 -0.54 0.00 0.00 175.26 176.10 3mgj s ILE 6 N -0.20 1.93 -0.03 -3.70 -4.36 0.27 -0.27 121.20 114.85 3mgj s ILE 6 Ca 0.05 -2.03 0.00 0.00 -0.26 0.00 0.00 60.65 58.42 3mgj s ILE 6 Cb -0.12 -2.92 0.03 0.00 1.25 0.00 0.00 42.46 40.69 3mgj s ILE 6 CO 0.02 -0.03 0.01 -0.70 0.24 0.00 0.00 174.94 174.48 3mgj s GLU 7 N -3.72 0.22 0.15 0.37 2.12 0.01 -1.61 118.70 116.24 3mgj s GLU 7 Ca 0.35 0.10 -0.05 0.00 0.36 0.00 0.00 54.97 55.73 3mgj s GLU 7 Cb 0.09 -0.42 -0.06 0.00 0.26 0.00 0.00 34.13 34.00 3mgj s GLU 7 CO 0.17 -0.14 0.39 -0.51 -0.54 0.00 0.00 175.26 174.63 3mgj s LEU 8 N 1.01 4.26 -0.03 2.70 2.01 -0.04 -1.78 118.68 126.80 3mgj s LEU 8 Ca -0.10 0.60 -0.03 0.00 0.01 0.00 0.00 54.13 54.62 3mgj s LEU 8 Cb -0.13 -3.33 0.01 0.00 0.01 0.00 0.00 46.19 42.74 3mgj s LEU 8 CO -0.02 0.04 0.08 -0.60 1.01 0.00 0.00 176.35 176.85 3mgj s ARG 9 N -2.71 0.09 0.00 1.70 3.52 -0.21 -1.73 118.95 119.60 3mgj s ARG 9 Ca 0.41 0.11 0.00 0.00 -0.13 0.00 0.00 55.73 56.12 3mgj s ARG 9 Cb -0.12 0.04 0.00 0.00 -1.56 0.00 0.00 34.95 33.31 3mgj s ARG 9 CO 0.25 -0.01 0.00 0.41 -0.81 0.00 0.00 175.30 175.13 3mgj n GLY 10 N 3.07 0.26 2.83 8.12 0.00 -0.50 -1.79 105.19 117.18 3mgj n GLY 10 Ca -0.13 -1.20 -0.40 0.00 0.00 0.00 0.00 46.02 44.30 3mgj n GLY 10 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 3mgj n HIS 11 N 0.00 2.63 -0.23 1.61 8.25 -1.20 -0.33 115.22 125.96 3mgj n HIS 11 Ca 0.00 -2.82 -0.02 0.00 -0.26 0.00 0.00 57.72 54.62 3mgj n HIS 11 Cb 0.00 -1.12 0.09 0.00 1.12 0.00 0.00 29.99 30.08 3mgj n HIS 11 CO 0.00 0.00 0.00 0.82 0.64 0.00 0.00 176.34 177.80 3mgj h ILE 12 N 3.03 0.99 -3.18 1.59 1.08 -1.89 -3.37 117.51 115.76 3mgj h ILE 12 Ca 0.29 -0.24 -0.59 0.00 -0.39 0.00 0.00 64.86 63.93 3mgj h ILE 12 Cb 0.53 0.23 -0.06 0.00 -3.07 0.00 0.00 36.82 34.45 3mgj h ILE 12 CO 1.21 0.13 -0.14 -0.63 -0.69 0.00 0.00 178.15 178.02 3mgj s ILE 13 N -6.10 5.03 0.00 -0.67 1.01 -1.26 -3.40 121.20 115.81 3mgj s ILE 13 Ca -0.13 0.96 0.00 0.00 0.00 0.00 0.00 60.65 61.48 3mgj s ILE 13 Cb 0.16 -3.79 0.00 0.00 0.01 0.00 0.00 42.46 38.84 3mgj s ILE 13 CO 0.76 0.48 0.00 -0.67 0.00 0.00 0.00 174.94 175.51 3mgj n ASP 14 N 2.51 -1.90 -4.94 3.58 2.03 -1.26 -5.05 116.55 111.52 3mgj n ASP 14 Ca -0.11 0.00 -0.19 0.00 0.52 0.00 0.00 54.79 55.01 3mgj n ASP 14 Cb 0.52 -0.32 -0.01 0.00 -0.72 0.00 0.00 41.12 40.59 3mgj n ASP 14 CO 0.00 0.00 0.00 -0.55 -1.92 0.00 0.00 177.20 174.73 3mgj s SER 15 N -2.18 5.51 0.00 1.67 0.15 -1.22 -5.00 113.70 112.64 3mgj s SER 15 Ca 0.00 -0.45 0.22 0.00 0.70 0.00 0.00 55.95 56.42 3mgj s SER 15 Cb 0.00 -0.87 0.45 0.00 -1.71 0.00 0.00 66.02 63.89 3mgj s SER 15 CO 0.00 -0.55 1.40 0.18 1.20 0.00 0.00 173.24 175.48 3mgj n LEU 16 N -1.61 3.50 -0.21 3.45 4.77 -1.26 -4.71 117.00 120.93 3mgj n LEU 16 Ca 0.02 -1.62 0.02 0.00 -0.03 0.00 0.00 56.01 54.41 3mgj n LEU 16 Cb 0.60 -0.29 0.13 0.00 -2.33 0.00 0.00 43.42 41.52 3mgj n LEU 16 CO 0.41 0.79 0.90 -0.29 -1.33 0.00 0.00 177.39 177.87 3mgj h ILE 17 N 4.25 0.57 0.13 -0.08 6.09 -1.93 -1.73 117.51 124.81 3mgj h ILE 17 Ca 0.00 -0.08 -0.01 0.00 -1.37 0.00 0.00 64.86 63.40 3mgj h ILE 17 Cb 0.96 0.32 0.00 0.00 0.47 0.00 0.00 36.82 38.57 3mgj h ILE 17 CO 0.00 0.04 -0.06 -0.07 -3.07 0.00 0.00 178.15 174.99 3mgj h LEU 18 N 0.23 -0.15 -2.00 2.19 3.38 -1.84 0.13 115.31 117.25 3mgj h LEU 18 Ca 0.34 -0.11 -0.02 0.00 0.09 0.00 0.00 57.88 58.18 3mgj h LEU 18 Cb 0.55 0.04 -0.00 0.00 0.09 0.00 0.00 40.66 41.33 3mgj h LEU 18 CO -0.46 0.02 -0.10 -0.65 0.09 0.00 0.00 178.44 177.34 3mgj h PRO 19 N -0.32 0.00 0.05 1.13 0.11 -1.85 -0.51 132.00 130.61 3mgj h PRO 19 Ca -0.02 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.09 3mgj h PRO 19 Cb 0.26 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.37 3mgj h PRO 19 CO 0.03 0.10 -0.02 0.87 -0.21 0.00 0.00 178.00 178.77 3mgj h LYS 20 N 0.00 -0.06 -0.31 1.05 1.57 -0.88 -1.36 116.57 116.58 3mgj h LYS 20 Ca -0.00 0.00 0.07 0.00 -1.87 0.00 0.00 60.65 58.85 3mgj h LYS 20 Cb 0.28 0.01 -0.08 0.00 0.08 0.00 0.00 32.23 32.53 3mgj h LYS 20 CO 0.01 0.56 -0.22 0.28 -0.57 0.00 0.00 179.45 179.52 3mgj h VAL 21 N -0.80 0.41 -0.49 0.50 2.07 -0.36 -0.61 116.25 116.97 3mgj h VAL 21 Ca -0.01 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.57 3mgj h VAL 21 Cb 0.65 0.41 -0.05 0.00 -1.52 0.00 0.00 31.29 30.78 3mgj h VAL 21 CO 0.01 0.00 0.19 -0.26 0.02 0.00 0.00 177.57 177.53 3mgj h PHE 22 N -0.19 0.34 -0.81 1.57 0.04 -1.17 -1.72 116.94 115.00 3mgj h PHE 22 Ca 0.16 0.02 0.00 0.00 2.80 0.00 0.00 57.97 60.96 3mgj h PHE 22 Cb 0.44 -0.08 -0.04 0.00 2.20 0.00 0.00 35.95 38.47 3mgj h PHE 22 CO -0.41 0.13 0.51 -0.44 -0.60 0.00 0.00 178.31 177.50 3mgj h ASP 23 N 0.38 0.95 0.20 2.17 3.32 -0.70 -0.78 116.42 121.96 3mgj h ASP 23 Ca 0.23 -0.05 -0.01 0.00 0.02 0.00 0.00 57.03 57.23 3mgj h ASP 23 Cb 0.22 -0.24 0.00 0.00 0.22 0.00 0.00 39.33 39.54 3mgj h ASP 23 CO -0.22 0.71 -0.10 0.50 -1.72 0.00 0.00 179.24 178.41 3mgj h LYS 24 N 1.10 -0.27 -0.54 3.56 1.63 -0.59 0.16 116.57 121.63 3mgj h LYS 24 Ca 0.29 0.02 0.08 0.00 -0.85 0.00 0.00 60.65 60.19 3mgj h LYS 24 Cb -0.08 0.06 -0.10 0.00 -0.60 0.00 0.00 32.23 31.51 3mgj h LYS 24 CO -0.06 0.08 -0.45 0.82 -3.45 0.00 0.00 179.45 176.39 3mgj h ILE 25 N -0.65 0.08 0.38 2.00 2.04 -1.28 -2.96 117.51 117.11 3mgj h ILE 25 Ca -0.03 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.82 3mgj h ILE 25 Cb 0.47 0.08 -0.01 0.00 -0.74 0.00 0.00 36.82 36.61 3mgj h ILE 25 CO 0.05 0.00 -0.29 -0.07 0.00 0.00 0.00 178.15 177.84 3mgj h LEU 26 N -0.26 -0.75 -1.83 1.44 3.38 -1.02 -1.29 115.31 114.97 3mgj h LEU 26 Ca 0.16 0.06 0.00 0.00 0.09 0.00 0.00 57.88 58.18 3mgj h LEU 26 Cb 0.57 0.24 0.00 0.00 0.09 0.00 0.00 40.66 41.56 3mgj h LEU 26 CO -0.66 -0.43 0.00 0.47 0.09 0.00 0.00 178.44 177.91 3mgj n ASP 27 N -5.41 0.00 -0.03 -0.43 8.00 0.56 -4.13 116.55 115.11 3mgj n ASP 27 Ca -0.10 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.40 3mgj n ASP 27 Cb 0.32 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.42 3mgj n ASP 27 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3mgj n GLY 29 N 0.22 -2.68 4.01 0.44 0.00 -0.96 -5.09 105.19 101.13 3mgj n GLY 29 Ca 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.81 3mgj n GLY 29 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3mgj s GLY 30 N -0.06 1.78 0.21 -0.02 0.00 -0.53 -4.76 107.32 103.93 3mgj s GLY 30 Ca 0.00 -1.89 0.06 0.00 0.00 0.00 0.00 44.72 42.89 3mgj s GLY 30 CO 0.00 -1.44 -0.09 -0.35 0.00 0.00 0.00 173.10 171.21 3mgj s ASP 31 N -4.63 2.24 0.16 1.64 -1.08 -0.09 -3.96 116.67 110.95 3mgj s ASP 31 Ca 0.62 -1.08 0.02 0.00 -0.52 0.00 0.00 52.55 51.59 3mgj s ASP 31 Cb -0.06 -0.08 -0.05 0.00 -1.46 0.00 0.00 42.92 41.27 3mgj s ASP 31 CO 0.40 -0.31 -0.02 -0.72 0.52 0.00 0.00 175.17 175.04 3mgj s TYR 32 N -3.17 1.18 -0.12 -5.34 -0.85 -1.26 -0.08 117.35 107.72 3mgj s TYR 32 Ca 0.23 -0.97 -0.05 0.00 -0.52 0.00 0.00 57.07 55.76 3mgj s TYR 32 Cb 0.02 -0.67 0.05 0.00 0.38 0.00 0.00 41.96 41.75 3mgj s TYR 32 CO 0.06 -0.17 0.25 0.21 -1.52 0.00 0.00 175.55 174.39 3mgj s LYS 33 N -3.89 0.18 -0.11 -3.49 2.47 -0.59 -4.98 119.74 109.33 3mgj s LYS 33 Ca 0.22 0.64 -0.30 0.00 -1.56 0.00 0.00 55.97 54.97 3mgj s LYS 33 Cb 0.06 -0.08 -0.02 0.00 -1.46 0.00 0.00 37.83 36.32 3mgj s LYS 33 CO 0.03 -0.22 1.26 0.08 0.16 0.00 0.00 175.35 176.65 3mgj s VAL 34 N 1.83 4.23 -0.23 4.02 1.01 -1.26 -1.04 120.40 128.95 3mgj s VAL 34 Ca -0.04 1.52 -0.16 0.00 0.00 0.00 0.00 61.98 63.29 3mgj s VAL 34 Cb -0.11 -3.98 -0.17 0.00 0.00 0.00 0.00 36.38 32.12 3mgj s VAL 34 CO -0.09 -0.08 -0.02 0.18 0.00 0.00 0.00 175.10 175.10 3mgj n LEU 35 N 6.06 2.02 -4.15 3.92 4.77 0.99 -4.97 117.00 125.63 3mgj n LEU 35 Ca 0.13 0.34 -0.12 0.00 -0.03 0.00 0.00 56.01 56.33 3mgj n LEU 35 Cb 0.45 -0.92 -0.10 0.00 -2.33 0.00 0.00 43.42 40.52 3mgj n LEU 35 CO 0.56 0.47 -0.40 -1.61 -1.33 0.00 0.00 177.39 175.08 3mgj s GLU 36 N -2.44 0.78 -0.18 3.23 2.02 -1.13 -4.98 118.70 116.00 3mgj s GLU 36 Ca -0.33 -1.19 -0.06 0.00 0.02 0.00 0.00 54.97 53.42 3mgj s GLU 36 Cb 0.10 -0.30 0.09 0.00 0.10 0.00 0.00 34.13 34.11 3mgj s GLU 36 CO 0.57 0.02 0.37 0.12 0.02 0.00 0.00 175.26 176.35 3mgj s PHE 37 N -2.93 -0.68 -0.14 1.61 2.19 -1.26 -1.85 117.98 114.92 3mgj s PHE 37 Ca 0.06 1.27 0.02 0.00 0.33 0.00 0.00 56.93 58.61 3mgj s PHE 37 Cb 0.00 0.17 0.01 0.00 -1.31 0.00 0.00 43.02 41.89 3mgj s PHE 37 CO -0.03 -0.47 -0.18 -2.00 1.83 0.00 0.00 175.22 174.37 3mgj s GLU 38 N 2.55 2.63 0.11 10.12 2.56 -0.17 -4.99 118.70 131.51 3mgj s GLU 38 Ca 0.01 -0.71 -0.13 0.00 0.00 0.00 0.00 54.97 54.14 3mgj s GLU 38 Cb -0.12 -2.22 -0.06 0.00 2.00 0.00 0.00 34.13 33.72 3mgj s GLU 38 CO -0.12 -0.09 0.50 0.42 -0.56 0.00 0.00 175.26 175.40 3mgj s ILE 39 N 1.05 4.93 0.72 -3.70 1.09 -1.26 -0.86 121.20 123.16 3mgj s ILE 39 Ca -0.03 0.75 -0.11 0.00 -1.10 0.00 0.00 60.65 60.16 3mgj s ILE 39 Cb -0.15 -3.72 0.02 0.00 -1.06 0.00 0.00 42.46 37.56 3mgj s ILE 39 CO -0.05 0.31 1.07 -0.83 -0.10 0.00 0.00 174.94 175.34 3mgj s GLY 40 N -1.63 1.66 0.39 6.18 0.00 -1.24 -4.95 107.32 107.73 3mgj s GLY 40 Ca 0.34 0.04 0.10 0.00 0.00 0.00 0.00 44.72 45.21 3mgj s GLY 40 CO 0.18 0.37 1.90 1.70 0.00 0.00 0.00 173.10 177.26 3mgj h LYS 41 N -0.80 0.20 -4.68 2.90 3.64 -1.91 -3.42 116.57 112.50 3mgj h LYS 41 Ca -0.44 -0.05 -0.31 0.00 -1.27 0.00 0.00 60.65 58.57 3mgj h LYS 41 Cb 1.22 -0.03 -0.23 0.00 -0.41 0.00 0.00 32.23 32.79 3mgj h LYS 41 CO 0.57 0.37 -0.75 1.03 -2.27 0.00 0.00 179.45 178.41 3mgj s ARG 42 N -4.65 0.58 0.00 1.90 1.81 -1.26 -5.02 118.95 112.31 3mgj s ARG 42 Ca -0.05 -0.70 0.00 0.00 -1.72 0.00 0.00 55.73 53.26 3mgj s ARG 42 Cb 0.15 -0.43 0.00 0.00 -0.45 0.00 0.00 34.95 34.22 3mgj s ARG 42 CO 0.73 0.09 0.81 0.36 -0.68 0.00 0.00 175.30 176.61 3mgj n LYS 43 N 1.70 0.00 0.06 3.54 2.85 -1.26 0.12 118.16 125.16 3mgj n LYS 43 Ca -0.21 0.33 0.12 0.00 -1.05 0.00 0.00 58.31 57.50 3mgj n LYS 43 Cb 0.55 -1.57 0.08 0.00 -0.65 0.00 0.00 35.03 33.44 3mgj n LYS 43 CO 0.00 0.00 0.00 -2.37 -0.05 0.00 0.00 177.40 174.98 3mgj n THR 44 N -1.31 0.35 -2.46 0.58 5.66 -1.26 -4.85 114.28 110.98 3mgj n THR 44 Ca 0.00 -0.33 -0.26 0.00 -3.05 0.00 0.00 64.05 60.41 3mgj n THR 44 Cb 0.07 -0.06 0.03 0.00 -1.55 0.00 0.00 70.33 68.81 3mgj n THR 44 CO 0.00 0.00 0.00 -1.81 -3.05 0.00 0.00 175.07 170.21 3mgj s ASP 45 N -4.38 5.58 0.16 1.09 1.01 0.32 -5.07 116.67 115.38 3mgj s ASP 45 Ca 0.04 0.64 -0.18 0.00 0.71 0.00 0.00 52.55 53.75 3mgj s ASP 45 Cb 0.13 -1.64 -0.07 0.00 1.01 0.00 0.00 42.92 42.34 3mgj s ASP 45 CO 0.77 -1.04 0.64 -2.84 0.21 0.00 0.00 175.17 172.90 3mgj s PRO 46 N -4.94 4.17 0.50 8.23 0.02 -1.26 -4.67 135.00 137.04 3mgj s PRO 46 Ca 0.54 0.74 0.06 0.00 0.02 0.00 0.00 61.00 62.35 3mgj s PRO 46 Cb -0.10 -3.01 0.04 0.00 0.02 0.00 0.00 34.50 31.45 3mgj s PRO 46 CO 0.44 0.49 0.68 -1.12 -0.33 0.00 0.00 177.00 177.16 3mgj s SER 47 N -1.51 5.39 0.01 2.53 0.01 0.55 -3.61 113.70 117.07 3mgj s SER 47 Ca 0.38 -0.40 -0.06 0.00 1.31 0.00 0.00 55.95 57.18 3mgj s SER 47 Cb -0.17 -0.50 -0.00 0.00 0.21 0.00 0.00 66.02 65.55 3mgj s SER 47 CO 0.20 -1.02 0.10 -0.72 0.41 0.00 0.00 173.24 172.22 3mgj s TYR 48 N -2.55 0.09 -0.04 2.43 -0.85 -0.04 -1.41 117.35 114.98 3mgj s TYR 48 Ca 0.57 -0.24 0.04 0.00 -0.52 0.00 0.00 57.07 56.92 3mgj s TYR 48 Cb -0.09 -0.08 0.00 0.00 0.38 0.00 0.00 41.96 42.17 3mgj s TYR 48 CO 0.36 -0.28 -0.14 0.00 -1.52 0.00 0.00 175.55 173.97 3mgj s ALA 49 N -1.49 1.32 -0.20 9.51 0.00 -0.71 -1.00 121.76 129.20 3mgj s ALA 49 Ca -0.14 -0.56 -0.08 0.00 0.00 0.00 0.00 51.96 51.17 3mgj s ALA 49 Cb -0.08 -0.47 -0.04 0.00 0.00 0.00 0.00 23.12 22.54 3mgj s ALA 49 CO 0.01 0.22 0.08 0.15 0.00 0.00 0.00 175.76 176.22 3mgj s LYS 50 N 0.16 3.95 -0.06 0.00 1.02 -0.77 -0.86 119.74 123.18 3mgj s LYS 50 Ca -0.05 -0.35 0.02 0.00 0.02 0.00 0.00 55.97 55.62 3mgj s LYS 50 Cb -0.11 -3.28 0.01 0.00 -0.52 0.00 0.00 37.83 33.93 3mgj s LYS 50 CO 0.02 0.18 -0.12 0.42 -0.92 0.00 0.00 175.35 174.93 3mgj s ILE 51 N 0.63 1.14 -0.08 2.17 1.01 -0.64 -0.01 121.20 125.42 3mgj s ILE 51 Ca 0.04 -0.49 -0.21 0.00 0.00 0.00 0.00 60.65 59.99 3mgj s ILE 51 Cb -0.13 -1.03 -0.04 0.00 0.01 0.00 0.00 42.46 41.27 3mgj s ILE 51 CO 0.01 0.35 0.59 -0.22 0.00 0.00 0.00 174.94 175.67 3mgj s LEU 52 N 0.56 4.31 -0.12 2.97 2.96 -0.20 -0.57 118.68 128.59 3mgj s LEU 52 Ca -0.13 1.01 -0.01 0.00 -0.22 0.00 0.00 54.13 54.78 3mgj s LEU 52 Cb -0.15 -2.89 -0.03 0.00 0.50 0.00 0.00 46.19 43.63 3mgj s LEU 52 CO 0.03 -0.04 -0.07 -0.69 -1.32 0.00 0.00 176.35 174.26 3mgj s VAL 53 N 0.62 3.65 -0.08 1.68 1.01 -0.44 -1.54 120.40 125.30 3mgj s VAL 53 Ca 0.32 -0.46 0.02 0.00 0.00 0.00 0.00 61.98 61.85 3mgj s VAL 53 Cb -0.17 -2.55 0.02 0.00 0.00 0.00 0.00 36.38 33.68 3mgj s VAL 53 CO 0.14 0.53 -0.12 -0.63 0.00 0.00 0.00 175.10 175.03 3mgj s ILE 54 N -0.03 1.16 0.33 2.22 1.01 0.89 -2.60 121.20 124.17 3mgj s ILE 54 Ca -0.00 -0.46 0.04 0.00 0.00 0.00 0.00 60.65 60.23 3mgj s ILE 54 Cb -0.13 -1.08 -0.02 0.00 0.01 0.00 0.00 42.46 41.24 3mgj s ILE 54 CO 0.03 0.37 0.15 0.61 0.00 0.00 0.00 174.94 176.10 3mgj n GLY 55 N 4.12 3.31 0.19 6.18 0.00 -0.87 -0.91 105.19 117.22 3mgj n GLY 55 Ca -0.20 -2.03 0.07 0.00 0.00 0.00 0.00 46.02 43.86 3mgj n GLY 55 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 3mgj h ARG 56 N 0.00 0.00 -2.33 1.61 0.11 -1.86 -1.61 114.38 110.30 3mgj h ARG 56 Ca -0.25 0.00 0.16 0.00 0.10 0.00 0.00 59.98 59.99 3mgj h ARG 56 Cb 1.02 0.00 -0.09 0.00 1.11 0.00 0.00 29.97 32.00 3mgj h ARG 56 CO 0.39 0.34 0.49 0.16 0.10 0.00 0.00 179.97 181.45 3mgj s ASP 57 N -6.37 -0.21 0.15 0.08 1.47 -1.26 -4.18 116.67 106.35 3mgj s ASP 57 Ca 0.01 -0.33 -0.15 0.00 1.18 0.00 0.00 52.55 53.26 3mgj s ASP 57 Cb 0.10 0.47 0.02 0.00 -0.34 0.00 0.00 42.92 43.17 3mgj s ASP 57 CO 0.68 -0.85 1.73 -0.08 0.68 0.00 0.00 175.17 177.33 3mgj h GLU 58 N 2.00 0.63 -0.60 2.11 4.81 -1.92 -0.99 114.58 120.63 3mgj h GLU 58 Ca -0.24 -0.09 0.08 0.00 -0.13 0.00 0.00 59.36 58.98 3mgj h GLU 58 Cb 1.23 -0.12 -0.10 0.00 0.63 0.00 0.00 28.75 30.39 3mgj h GLU 58 CO 0.27 0.53 -0.48 -0.09 -0.73 0.00 0.00 179.01 178.50 3mgj h ARG 59 N 0.57 -0.23 -0.30 1.92 2.43 -1.99 0.45 114.38 117.23 3mgj h ARG 59 Ca 0.15 0.02 -0.05 0.00 -0.81 0.00 0.00 59.98 59.29 3mgj h ARG 59 Cb 0.10 0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 29.70 3mgj h ARG 59 CO -0.02 -0.15 -0.01 1.25 -1.51 0.00 0.00 179.97 179.52 3mgj h HIS 60 N -0.24 0.59 -0.71 2.20 2.76 -1.89 -2.25 115.15 115.61 3mgj h HIS 60 Ca 0.15 -0.11 0.07 0.00 -2.20 0.00 0.00 60.37 58.29 3mgj h HIS 60 Cb 0.56 -0.15 -0.04 0.00 1.55 0.00 0.00 27.41 29.32 3mgj h HIS 60 CO -0.76 0.69 0.46 0.28 -1.30 0.00 0.00 177.93 177.30 3mgj h VAL 61 N 0.33 0.99 -0.37 5.26 2.07 -0.89 -0.61 116.25 123.03 3mgj h VAL 61 Ca 0.08 -0.24 -0.05 0.00 0.82 0.00 0.00 66.70 67.31 3mgj h VAL 61 Cb 0.46 0.24 -0.02 0.00 -1.52 0.00 0.00 31.29 30.45 3mgj h VAL 61 CO 0.02 0.13 0.00 0.44 0.02 0.00 0.00 177.57 178.18 3mgj h ASP 62 N 0.69 0.54 -0.53 0.57 3.32 -0.36 0.17 116.42 120.82 3mgj h ASP 62 Ca 0.31 -0.11 -0.00 0.00 0.02 0.00 0.00 57.03 57.25 3mgj h ASP 62 Cb 0.33 -0.14 -0.03 0.00 0.22 0.00 0.00 39.33 39.71 3mgj h ASP 62 CO -0.10 0.61 0.31 -0.33 -1.72 0.00 0.00 179.24 178.01 3mgj h GLU 63 N 0.55 0.72 0.25 3.56 5.08 -0.59 -1.54 114.58 122.61 3mgj h GLU 63 Ca 0.12 -0.07 -0.01 0.00 -1.00 0.00 0.00 59.36 58.40 3mgj h GLU 63 Cb 0.35 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 29.45 3mgj h GLU 63 CO 0.01 0.53 -0.12 0.82 -1.00 0.00 0.00 179.01 179.25 3mgj h ILE 64 N 0.71 0.80 -1.00 3.13 2.04 -0.54 -2.48 117.51 120.17 3mgj h ILE 64 Ca 0.19 -0.61 0.23 0.00 1.00 0.00 0.00 64.86 65.67 3mgj h ILE 64 Cb -0.00 1.14 -0.10 0.00 -0.74 0.00 0.00 36.82 37.12 3mgj h ILE 64 CO -0.03 0.13 0.63 -0.07 0.00 0.00 0.00 178.15 178.80 3mgj h LEU 65 N -0.66 0.59 -0.39 1.44 3.38 -0.67 -0.60 115.31 118.39 3mgj h LEU 65 Ca -0.03 0.09 -0.13 0.00 0.09 0.00 0.00 57.88 57.90 3mgj h LEU 65 Cb 0.46 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.20 3mgj h LEU 65 CO 0.06 0.16 -0.25 0.78 0.09 0.00 0.00 178.44 179.27 3mgj h ASN 66 N 0.54 0.90 -0.76 -0.43 -0.26 -1.07 0.18 115.58 114.69 3mgj h ASN 66 Ca 0.58 -0.43 0.08 0.00 -0.56 0.00 0.00 56.30 55.97 3mgj h ASN 66 Cb 1.22 -0.25 -0.07 0.00 -1.06 0.00 0.00 38.32 38.17 3mgj h ASN 66 CO -0.34 1.13 0.43 -0.33 -1.06 0.00 0.00 177.43 177.26 3mgj h GLU 67 N 0.67 0.72 -0.03 0.81 4.39 -0.89 -1.54 114.58 118.71 3mgj h GLU 67 Ca 0.08 -0.04 -0.10 0.00 0.34 0.00 0.00 59.36 59.63 3mgj h GLU 67 Cb 0.82 -0.16 -0.01 0.00 -0.10 0.00 0.00 28.75 29.30 3mgj h GLU 67 CO 0.07 0.48 -0.45 -0.07 -1.16 0.00 0.00 179.01 177.88 3mgj h LEU 68 N 0.74 0.08 -0.85 1.33 4.07 -0.81 -1.89 115.31 117.97 3mgj h LEU 68 Ca 0.36 -0.03 -0.12 0.00 0.08 0.00 0.00 57.88 58.16 3mgj h LEU 68 Cb 0.29 -0.02 -0.01 0.00 1.08 0.00 0.00 40.66 41.99 3mgj h LEU 68 CO -0.22 0.52 -0.46 -0.09 -1.08 0.00 0.00 178.44 177.11 3mgj h ARG 69 N 0.06 0.26 0.02 1.13 2.43 -0.12 -2.86 114.38 115.31 3mgj h ARG 69 Ca 0.00 -0.14 -0.21 0.00 -0.81 0.00 0.00 59.98 58.82 3mgj h ARG 69 Cb 0.82 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.36 3mgj h ARG 69 CO 0.06 0.67 -0.98 -0.44 -1.51 0.00 0.00 179.97 177.78 3mgj h ASP 70 N 0.22 0.12 -0.47 -3.80 3.32 -0.92 -2.79 116.42 112.09 3mgj h ASP 70 Ca 0.01 -0.11 0.03 0.00 0.02 0.00 0.00 57.03 56.98 3mgj h ASP 70 Cb 0.89 -0.04 -0.03 0.00 0.22 0.00 0.00 39.33 40.37 3mgj h ASP 70 CO 0.07 1.02 0.26 0.25 -1.72 0.00 0.00 179.24 179.13 3mgj h LEU 71 N 0.03 0.42 -0.87 1.55 6.46 -1.30 -1.95 115.31 119.64 3mgj h LEU 71 Ca -0.04 0.01 -0.12 0.00 -0.12 0.00 0.00 57.88 57.62 3mgj h LEU 71 Cb 1.68 -0.08 -0.02 0.00 -0.73 0.00 0.00 40.66 41.52 3mgj h LEU 71 CO 0.14 0.30 -0.56 1.23 -0.62 0.00 0.00 178.44 178.92 3mgj h GLY 72 N 0.53 0.00 1.72 3.75 0.00 -1.48 -2.00 103.07 105.60 3mgj h GLY 72 Ca 0.19 0.00 -0.15 0.00 0.00 0.00 0.00 47.33 47.37 3mgj h GLY 72 CO -0.10 0.00 -0.62 0.00 0.00 0.00 0.00 176.54 175.81 3mgj h ALA 73 N 1.44 0.79 0.35 3.60 0.00 -1.31 -3.31 119.26 120.82 3mgj h ALA 73 Ca -0.01 -0.56 -0.02 0.00 0.00 0.00 0.00 54.91 54.33 3mgj h ALA 73 Cb 1.00 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.71 3mgj h ALA 73 CO 0.07 0.74 -0.17 1.49 0.00 0.00 0.00 179.25 181.38 3mgj h GLU 74 N 0.21 -0.45 -6.28 0.00 4.57 -1.09 -3.43 114.58 108.10 3mgj h GLU 74 Ca -0.01 0.03 -0.54 0.00 -1.18 0.00 0.00 59.36 57.66 3mgj h GLU 74 Cb 1.15 0.10 0.01 0.00 -0.16 0.00 0.00 28.75 29.84 3mgj h GLU 74 CO 0.10 -0.30 1.22 0.42 -1.18 0.00 0.00 179.01 179.27 3mgj s ILE 75 N -3.12 3.21 0.25 2.32 1.09 -0.77 -4.88 121.20 119.29 3mgj s ILE 75 Ca -0.07 0.24 0.10 0.00 -1.10 0.00 0.00 60.65 59.83 3mgj s ILE 75 Cb 0.01 -3.17 -0.05 0.00 -1.06 0.00 0.00 42.46 38.18 3mgj s ILE 75 CO 0.20 -0.04 1.57 -0.65 -0.10 0.00 0.00 174.94 175.92 3mgj h PRO 76 N 10.90 0.00 0.00 2.79 0.11 -1.84 -3.15 132.00 140.81 3mgj h PRO 76 Ca -0.45 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.66 3mgj h PRO 76 Cb 1.22 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.33 3mgj h PRO 76 CO 0.95 0.67 0.00 0.39 -0.21 0.00 0.00 178.00 179.80 3mgj n GLU 77 N -3.75 0.13 -4.10 1.05 -0.58 -1.26 -4.81 120.64 107.33 3mgj n GLU 77 Ca -0.01 0.26 -0.14 0.00 -0.42 0.00 0.00 57.16 56.85 3mgj n GLU 77 Cb 0.66 -1.71 -0.12 0.00 -0.57 0.00 0.00 31.44 29.69 3mgj n GLU 77 CO 0.00 0.00 0.00 0.96 -0.48 0.00 0.00 177.13 177.61 3mgj s ILE 78 N -3.14 0.52 0.00 -3.67 -5.25 -1.19 -3.22 121.20 105.25 3mgj s ILE 78 Ca 0.08 -0.84 0.07 0.00 -0.99 0.00 0.00 60.65 58.97 3mgj s ILE 78 Cb 0.12 -0.55 -0.03 0.00 2.95 0.00 0.00 42.46 44.95 3mgj s ILE 78 CO 0.44 -0.23 -0.20 -1.83 -1.79 0.00 0.00 174.94 171.33 3mgj s GLU 79 N -1.16 2.16 -0.02 0.37 -1.05 -0.74 -4.68 118.70 113.58 3mgj s GLU 79 Ca -0.06 -0.91 0.02 0.00 -0.15 0.00 0.00 54.97 53.86 3mgj s GLU 79 Cb -0.08 -2.18 -0.03 0.00 -0.44 0.00 0.00 34.13 31.40 3mgj s GLU 79 CO 0.00 0.56 -0.03 -2.00 0.95 0.00 0.00 175.26 174.75 3mgj s GLU 80 N -1.05 2.74 0.08 -4.83 -6.30 -1.26 -1.05 118.70 107.03 3mgj s GLU 80 Ca 0.12 -0.61 -0.09 0.00 -2.50 0.00 0.00 54.97 51.89 3mgj s GLU 80 Cb -0.10 -2.63 -0.00 0.00 0.00 0.00 0.00 34.13 31.40 3mgj s GLU 80 CO 0.02 0.63 0.19 0.14 0.02 0.00 0.00 175.26 176.27 3mgj s VAL 81 N -1.01 0.14 0.20 3.70 -7.23 -0.74 -5.00 120.40 110.47 3mgj s VAL 81 Ca 0.17 -1.15 -0.04 0.00 -1.81 0.00 0.00 61.98 59.16 3mgj s VAL 81 Cb -0.11 -1.31 -0.05 0.00 0.56 0.00 0.00 36.38 35.47 3mgj s VAL 81 CO 0.08 -0.64 0.43 -1.61 -0.31 0.00 0.00 175.10 173.05 3mgj s GLU 82 N -3.76 3.59 -0.13 4.82 2.02 -1.26 -0.81 118.70 123.17 3mgj s GLU 82 Ca 0.04 -0.14 0.00 0.00 0.02 0.00 0.00 54.97 54.89 3mgj s GLU 82 Cb 0.04 -2.79 -0.01 0.00 0.10 0.00 0.00 34.13 31.47 3mgj s GLU 82 CO -0.11 0.37 -0.14 -0.51 0.02 0.00 0.00 175.26 174.90 3mgj s LEU 83 N -3.12 2.66 -0.00 1.80 1.43 0.63 -4.88 118.68 117.20 3mgj s LEU 83 Ca 0.41 -0.35 -0.30 0.00 -1.03 0.00 0.00 54.13 52.86 3mgj s LEU 83 Cb -0.11 -1.59 -0.04 0.00 0.03 0.00 0.00 46.19 44.47 3mgj s LEU 83 CO 0.27 0.16 1.14 -1.58 0.23 0.00 0.00 176.35 176.57 3mgj s GLN 84 N 0.36 4.43 0.47 1.70 0.74 -1.26 -4.11 119.66 121.98 3mgj s GLN 84 Ca -0.12 1.63 -0.22 0.00 0.05 0.00 0.00 55.36 56.71 3mgj s GLN 84 Cb -0.16 -3.46 -0.08 0.00 1.10 0.00 0.00 33.01 30.41 3mgj s GLN 84 CO 0.06 -0.28 1.08 -2.14 -0.55 0.00 0.00 175.29 173.46 3mgj s PRO 85 N 1.52 3.82 0.00 1.67 0.02 -1.26 -4.88 135.00 135.89 3mgj s PRO 85 Ca 0.55 1.53 0.00 0.00 0.02 0.00 0.00 61.00 63.11 3mgj s PRO 85 Cb -0.25 -2.27 0.00 0.00 0.02 0.00 0.00 34.50 32.00 3mgj s PRO 85 CO 0.26 -0.45 0.52 0.00 -0.33 0.00 0.00 177.00 177.00 3mgj n ALA 86 N -0.68 2.02 -2.74 -1.55 0.00 -1.26 -4.67 120.51 111.63 3mgj n ALA 86 Ca 0.08 0.00 -0.20 0.00 0.00 0.00 0.00 53.44 53.32 3mgj n ALA 86 Cb 0.50 -1.00 -0.15 0.00 0.00 0.00 0.00 19.45 18.81 3mgj n ALA 86 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 3mgj s GLU 87 N -1.98 0.85 -0.03 0.00 2.12 -1.26 -5.05 118.70 113.34 3mgj s GLU 87 Ca 0.00 -0.35 -0.21 0.00 0.36 0.00 0.00 54.97 54.78 3mgj s GLU 87 Cb 0.00 -0.82 -0.14 0.00 0.26 0.00 0.00 34.13 33.43 3mgj s GLU 87 CO 0.00 0.19 0.89 1.57 -0.54 0.00 0.00 175.26 177.37 3mgj h LYS 88 N 6.01 -0.36 -7.44 4.30 5.09 -2.03 -3.51 116.57 118.63 3mgj h LYS 88 Ca -0.32 0.02 -0.49 0.00 0.09 0.00 0.00 60.65 59.96 3mgj h LYS 88 Cb 1.17 0.08 0.09 0.00 0.10 0.00 0.00 32.23 33.68 3mgj h LYS 88 CO 0.49 -0.03 0.38 0.34 -2.09 0.00 0.00 179.45 178.54 3mgj s ASP 89 N -5.20 5.03 0.48 7.07 3.68 -1.26 -5.07 116.67 121.40 3mgj s ASP 89 Ca -0.12 1.23 0.00 0.00 2.13 0.00 0.00 52.55 55.80 3mgj s ASP 89 Cb 0.01 -2.01 0.00 0.00 -1.45 0.00 0.00 42.92 39.47 3mgj s ASP 89 CO 0.42 -1.62 0.00 0.52 0.13 0.00 0.00 175.17 174.62 3mgj n VAL 91 N -3.20 -3.99 -4.82 1.11 0.31 -1.26 -5.17 118.33 101.32 3mgj n VAL 91 Ca 0.07 1.82 -0.27 0.00 -0.01 0.00 0.00 64.34 65.95 3mgj n VAL 91 Cb 0.57 -2.63 -0.15 0.00 -0.91 0.00 0.00 33.84 30.71 3mgj n VAL 91 CO 0.00 0.00 0.00 -0.76 -1.32 0.00 0.00 176.83 174.75 3mgj s LEU 92 N -3.93 2.13 0.66 7.52 1.43 -1.26 -5.00 118.68 120.22 3mgj s LEU 92 Ca 0.00 -0.49 -0.03 0.00 -1.03 0.00 0.00 54.13 52.58 3mgj s LEU 92 Cb 0.00 -1.07 0.07 0.00 0.03 0.00 0.00 46.19 45.22 3mgj s LEU 92 CO 0.00 0.21 0.93 -2.16 0.23 0.00 0.00 176.35 175.56 3mgj s PRO 93 N -0.98 2.16 -0.06 1.29 0.05 -1.26 -4.73 135.00 131.48 3mgj s PRO 93 Ca 0.08 -0.61 -0.27 0.00 0.05 0.00 0.00 61.00 60.25 3mgj s PRO 93 Cb -0.09 -2.30 -0.03 0.00 0.05 0.00 0.00 34.50 32.13 3mgj s PRO 93 CO 0.01 -1.13 0.85 -1.21 0.05 0.00 0.00 177.00 175.57 3mgj s GLU 94 N -5.07 4.46 0.00 4.56 8.01 -1.26 -4.79 118.70 124.60 3mgj s GLU 94 Ca 0.61 1.15 0.00 0.00 0.01 0.00 0.00 54.97 56.73 3mgj s GLU 94 Cb -0.09 -3.48 0.00 0.00 -4.31 0.00 0.00 34.13 26.24 3mgj s GLU 94 CO 0.43 -0.08 0.00 0.41 0.01 0.00 0.00 175.26 176.02 3mgj n GLY 95 N 3.09 0.98 2.47 -1.39 0.00 -1.26 -5.02 105.19 104.07 3mgj n GLY 95 Ca 0.03 -1.98 -0.15 0.00 0.00 0.00 0.00 46.02 43.93 3mgj n GLY 95 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3mgj n PHE 96 N 1.39 0.00 -0.26 1.61 0.99 -1.26 -5.21 117.46 114.72 3mgj n PHE 96 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.45 3mgj n PHE 96 Cb 0.00 -2.64 0.00 0.00 -1.00 0.00 0.00 39.48 35.84 3mgj n PHE 96 CO 0.00 0.00 0.00 2.48 -0.00 0.00 0.00 176.76 179.24