#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 0.61 -0.18 -4.13 1.81 -0.67 -0.24 118.95 116.15 3mgj s ARG 4 Ca 0.00 0.22 -0.08 0.00 -1.72 0.00 0.00 55.73 54.15 3mgj s ARG 4 Cb 0.00 0.29 -0.04 0.00 -0.45 0.00 0.00 34.95 34.75 3mgj s ARG 4 CO 0.00 -0.17 0.09 -2.00 -0.68 0.00 0.00 175.30 172.53 3mgj s GLU 5 N -0.90 3.99 0.28 3.54 2.12 -1.26 -0.61 118.70 125.86 3mgj s GLU 5 Ca -0.02 -0.29 0.08 0.00 0.36 0.00 0.00 54.97 55.11 3mgj s GLU 5 Cb -0.01 -3.27 -0.06 0.00 0.26 0.00 0.00 34.13 31.05 3mgj s GLU 5 CO 0.01 0.33 -0.10 0.96 -0.54 0.00 0.00 175.26 175.92 3mgj s ILE 6 N 0.24 1.93 -0.02 -3.70 -4.36 -0.08 -4.19 121.20 111.01 3mgj s ILE 6 Ca 0.06 -2.20 0.04 0.00 -0.26 0.00 0.00 60.65 58.29 3mgj s ILE 6 Cb -0.12 -2.42 -0.01 0.00 1.25 0.00 0.00 42.46 41.17 3mgj s ILE 6 CO -0.00 -0.33 -0.14 -0.70 0.24 0.00 0.00 174.94 174.00 3mgj s GLU 7 N -3.65 1.23 -0.23 0.37 2.12 -1.01 -0.40 118.70 117.13 3mgj s GLU 7 Ca 0.29 -0.48 -0.05 0.00 0.36 0.00 0.00 54.97 55.09 3mgj s GLU 7 Cb 0.01 -1.15 -0.02 0.00 0.26 0.00 0.00 34.13 33.23 3mgj s GLU 7 CO 0.13 0.25 0.00 -0.51 -0.54 0.00 0.00 175.26 174.59 3mgj s LEU 8 N -0.14 3.13 0.03 2.70 1.43 -0.21 -1.03 118.68 124.59 3mgj s LEU 8 Ca 0.02 -0.30 0.06 0.00 -1.03 0.00 0.00 54.13 52.87 3mgj s LEU 8 Cb -0.07 -1.82 -0.03 0.00 0.03 0.00 0.00 46.19 44.30 3mgj s LEU 8 CO 0.00 -0.02 -0.14 -0.60 0.23 0.00 0.00 176.35 175.82 3mgj s ARG 9 N 1.49 2.21 0.00 1.70 3.52 0.79 -1.26 118.95 127.40 3mgj s ARG 9 Ca 0.06 -0.91 0.00 0.00 -0.13 0.00 0.00 55.73 54.74 3mgj s ARG 9 Cb -0.15 -2.28 0.00 0.00 -1.56 0.00 0.00 34.95 30.96 3mgj s ARG 9 CO -0.00 0.55 0.00 0.41 -0.81 0.00 0.00 175.30 175.45 3mgj n GLY 10 N 1.50 0.34 3.47 8.12 0.00 -0.58 0.06 105.19 118.11 3mgj n GLY 10 Ca -0.16 -1.57 -0.44 0.00 0.00 0.00 0.00 46.02 43.86 3mgj n GLY 10 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 3mgj n HIS 11 N 1.12 4.79 0.14 1.61 -0.00 -1.04 -2.02 115.22 119.83 3mgj n HIS 11 Ca 0.00 -3.16 0.03 0.00 0.46 0.00 0.00 57.72 55.04 3mgj n HIS 11 Cb 0.00 -2.34 0.02 0.00 -0.12 0.00 0.00 29.99 27.55 3mgj n HIS 11 CO 0.00 0.00 0.00 0.82 0.46 0.00 0.00 176.34 177.62 3mgj h ILE 12 N 4.91 0.85 0.08 3.57 1.08 -1.90 -3.39 117.51 122.70 3mgj h ILE 12 Ca 0.37 -2.20 -0.00 0.00 -0.39 0.00 0.00 64.86 62.63 3mgj h ILE 12 Cb 0.86 2.42 0.00 0.00 -3.07 0.00 0.00 36.82 37.03 3mgj h ILE 12 CO 1.34 0.48 -0.04 0.40 -0.69 0.00 0.00 178.15 179.65 3mgj h ILE 13 N 0.00 0.00 -0.42 -0.67 1.08 -1.97 -3.34 117.51 112.19 3mgj h ILE 13 Ca -0.01 -0.11 -0.12 0.00 -0.39 0.00 0.00 64.86 64.24 3mgj h ILE 13 Cb 1.38 0.00 -0.07 0.00 -3.07 0.00 0.00 36.82 35.06 3mgj h ILE 13 CO 0.06 0.00 0.15 -0.67 -0.69 0.00 0.00 178.15 177.01 3mgj n ASP 14 N -2.58 3.59 -4.86 1.72 2.03 -1.26 -4.91 116.55 110.28 3mgj n ASP 14 Ca -0.01 -2.68 -0.24 0.00 0.52 0.00 0.00 54.79 52.38 3mgj n ASP 14 Cb 0.04 -0.64 -0.03 0.00 -0.72 0.00 0.00 41.12 39.77 3mgj n ASP 14 CO 0.00 0.00 0.00 -0.94 -1.92 0.00 0.00 177.20 174.34 3mgj s SER 15 N -0.38 4.75 -0.08 1.67 1.04 -1.25 -5.02 113.70 114.43 3mgj s SER 15 Ca 0.31 -1.01 0.19 0.00 0.48 0.00 0.00 55.95 55.93 3mgj s SER 15 Cb 0.25 -0.18 0.68 0.00 0.10 0.00 0.00 66.02 66.87 3mgj s SER 15 CO 0.08 -0.80 1.58 0.18 0.98 0.00 0.00 173.24 175.26 3mgj n LEU 16 N -1.56 4.42 -0.20 2.42 4.77 -1.26 -4.58 117.00 121.01 3mgj n LEU 16 Ca 0.01 -2.31 -0.02 0.00 -0.03 0.00 0.00 56.01 53.66 3mgj n LEU 16 Cb 0.63 -0.53 0.05 0.00 -2.33 0.00 0.00 43.42 41.24 3mgj n LEU 16 CO 0.42 0.86 0.72 -0.29 -1.33 0.00 0.00 177.39 177.77 3mgj h ILE 17 N 3.99 0.35 -0.02 -0.08 6.09 -1.92 -0.04 117.51 125.89 3mgj h ILE 17 Ca 0.00 0.00 -0.01 0.00 -1.37 0.00 0.00 64.86 63.48 3mgj h ILE 17 Cb 1.28 0.35 -0.00 0.00 0.47 0.00 0.00 36.82 38.93 3mgj h ILE 17 CO 0.15 0.00 -0.03 -0.07 -3.07 0.00 0.00 178.15 175.13 3mgj h LEU 18 N -0.04 0.06 -0.57 2.19 3.38 -1.87 0.13 115.31 118.60 3mgj h LEU 18 Ca 0.28 -0.55 0.04 0.00 0.09 0.00 0.00 57.88 57.74 3mgj h LEU 18 Cb 0.47 -0.02 -0.04 0.00 0.09 0.00 0.00 40.66 41.16 3mgj h LEU 18 CO -0.63 0.60 0.33 -0.65 0.09 0.00 0.00 178.44 178.18 3mgj h PRO 19 N -0.47 0.62 -0.21 1.13 0.11 -1.84 0.24 132.00 131.57 3mgj h PRO 19 Ca 0.00 -0.04 0.03 0.00 0.11 0.00 0.00 66.00 66.10 3mgj h PRO 19 Cb 0.59 -0.14 -0.03 0.00 0.11 0.00 0.00 31.00 31.53 3mgj h PRO 19 CO 0.01 0.41 0.04 0.87 -0.21 0.00 0.00 178.00 179.11 3mgj h LYS 20 N 0.64 0.11 -0.39 1.05 1.57 -0.92 0.11 116.57 118.74 3mgj h LYS 20 Ca 0.24 -0.01 0.06 0.00 -1.87 0.00 0.00 60.65 59.07 3mgj h LYS 20 Cb 0.08 -0.03 -0.05 0.00 0.08 0.00 0.00 32.23 32.31 3mgj h LYS 20 CO -0.13 0.07 0.07 0.28 -0.57 0.00 0.00 179.45 179.18 3mgj h VAL 21 N 0.12 0.79 -0.69 0.50 2.07 -0.34 -0.85 116.25 117.85 3mgj h VAL 21 Ca 0.10 -0.07 -0.01 0.00 0.82 0.00 0.00 66.70 67.54 3mgj h VAL 21 Cb 0.10 0.58 -0.03 0.00 -1.52 0.00 0.00 31.29 30.42 3mgj h VAL 21 CO -0.13 0.04 0.39 -0.26 0.02 0.00 0.00 177.57 177.62 3mgj h PHE 22 N 0.20 0.94 -0.69 1.57 0.04 0.16 -1.16 116.94 118.00 3mgj h PHE 22 Ca 0.19 -0.02 -0.04 0.00 2.80 0.00 0.00 57.97 60.90 3mgj h PHE 22 Cb 0.22 -0.30 -0.03 0.00 2.20 0.00 0.00 35.95 38.04 3mgj h PHE 22 CO -0.20 0.66 0.25 -0.44 -0.60 0.00 0.00 178.31 177.97 3mgj h ASP 23 N 0.94 0.95 0.48 2.17 3.32 -0.53 -1.83 116.42 121.92 3mgj h ASP 23 Ca 0.24 -0.15 -0.02 0.00 0.02 0.00 0.00 57.03 57.12 3mgj h ASP 23 Cb 0.02 -0.25 0.00 0.00 0.22 0.00 0.00 39.33 39.33 3mgj h ASP 23 CO -0.04 0.86 -0.23 0.50 -1.72 0.00 0.00 179.24 178.61 3mgj h LYS 24 N 1.00 -0.62 -0.55 3.56 1.63 -0.63 0.35 116.57 121.30 3mgj h LYS 24 Ca 0.23 0.04 0.10 0.00 -0.85 0.00 0.00 60.65 60.17 3mgj h LYS 24 Cb 0.23 0.14 -0.11 0.00 -0.60 0.00 0.00 32.23 31.89 3mgj h LYS 24 CO -0.02 -0.32 -0.30 0.82 -3.45 0.00 0.00 179.45 176.19 3mgj h ILE 25 N -0.95 0.22 -0.27 2.00 2.04 -1.16 -2.22 117.51 117.18 3mgj h ILE 25 Ca -0.07 0.00 -0.07 0.00 1.00 0.00 0.00 64.86 65.73 3mgj h ILE 25 Cb 0.59 0.22 -0.01 0.00 -0.74 0.00 0.00 36.82 36.89 3mgj h ILE 25 CO 0.11 0.00 -0.09 -0.07 0.00 0.00 0.00 178.15 178.10 3mgj h LEU 26 N -0.16 0.55 -2.36 1.44 3.38 -1.28 -1.75 115.31 115.12 3mgj h LEU 26 Ca 0.23 -0.38 0.00 0.00 0.09 0.00 0.00 57.88 57.82 3mgj h LEU 26 Cb 0.53 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 41.13 3mgj h LEU 26 CO -0.64 0.80 0.00 -0.67 0.09 0.00 0.00 178.44 178.02 3mgj n ASP 27 N -4.50 0.00 -0.05 -0.43 4.64 0.12 -4.12 116.55 112.21 3mgj n ASP 27 Ca -0.04 0.00 0.01 0.00 -1.38 0.00 0.00 54.79 53.39 3mgj n ASP 27 Cb 0.33 0.00 0.02 0.00 -1.04 0.00 0.00 41.12 40.42 3mgj n ASP 27 CO 0.00 0.00 0.00 0.61 -0.82 0.00 0.00 177.20 176.99 3mgj n GLY 29 N 0.55 0.95 2.57 0.27 0.00 -1.21 -5.07 105.19 103.24 3mgj n GLY 29 Ca 0.00 -0.14 -0.14 0.00 0.00 0.00 0.00 46.02 45.74 3mgj n GLY 29 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3mgj n GLY 30 N -0.40 1.39 3.18 -0.02 0.00 -0.66 -4.84 105.19 103.84 3mgj n GLY 30 Ca 0.02 -2.11 -0.09 0.00 0.00 0.00 0.00 46.02 43.84 3mgj n GLY 30 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3mgj s ASP 31 N -3.51 0.28 0.14 1.61 2.15 -0.65 -4.22 116.67 112.47 3mgj s ASP 31 Ca 0.42 -0.99 0.03 0.00 0.43 0.00 0.00 52.55 52.44 3mgj s ASP 31 Cb -0.03 0.30 -0.04 0.00 -0.30 0.00 0.00 42.92 42.85 3mgj s ASP 31 CO 0.27 -0.72 -0.06 -0.72 -0.17 0.00 0.00 175.17 173.77 3mgj s TYR 32 N -3.96 1.12 -0.03 -5.34 -0.85 -1.26 -0.18 117.35 106.85 3mgj s TYR 32 Ca 0.14 -0.89 0.00 0.00 -0.52 0.00 0.00 57.07 55.81 3mgj s TYR 32 Cb 0.06 -0.62 0.03 0.00 0.38 0.00 0.00 41.96 41.81 3mgj s TYR 32 CO -0.04 -0.08 0.01 0.15 -1.52 0.00 0.00 175.55 174.07 3mgj s LYS 33 N -3.82 0.23 -0.60 -3.49 -0.14 -0.34 -4.97 119.74 106.60 3mgj s LYS 33 Ca 0.17 0.11 -0.27 0.00 -1.36 0.00 0.00 55.97 54.62 3mgj s LYS 33 Cb 0.05 -0.45 0.03 0.00 -1.68 0.00 0.00 37.83 35.78 3mgj s LYS 33 CO -0.00 -0.15 1.13 0.08 -0.76 0.00 0.00 175.35 175.65 3mgj s VAL 34 N 1.08 4.08 -0.00 3.17 1.01 -1.26 -0.21 120.40 128.26 3mgj s VAL 34 Ca -0.09 0.62 -0.05 0.00 0.00 0.00 0.00 61.98 62.46 3mgj s VAL 34 Cb -0.13 -4.71 -0.29 0.00 0.00 0.00 0.00 36.38 31.25 3mgj s VAL 34 CO -0.02 -1.37 0.83 -0.07 0.00 0.00 0.00 175.10 174.47 3mgj h LEU 35 N 11.83 0.45 -8.00 3.92 3.38 -1.28 -3.46 115.31 122.15 3mgj h LEU 35 Ca -0.26 -0.62 -0.24 0.00 0.09 0.00 0.00 57.88 56.85 3mgj h LEU 35 Cb 1.06 -0.15 -0.23 0.00 0.09 0.00 0.00 40.66 41.43 3mgj h LEU 35 CO 1.18 1.52 -0.72 -1.61 0.09 0.00 0.00 178.44 178.89 3mgj s GLU 36 N -2.61 0.37 -0.18 1.13 2.02 -1.11 -4.98 118.70 113.34 3mgj s GLU 36 Ca -0.10 -0.52 -0.05 0.00 0.02 0.00 0.00 54.97 54.32 3mgj s GLU 36 Cb 0.06 -0.14 0.09 0.00 0.10 0.00 0.00 34.13 34.25 3mgj s GLU 36 CO 0.86 0.02 0.33 0.12 0.02 0.00 0.00 175.26 176.60 3mgj s PHE 37 N -1.02 -0.60 -0.18 1.61 2.19 -1.26 -0.33 117.98 118.38 3mgj s PHE 37 Ca -0.09 1.04 0.01 0.00 0.33 0.00 0.00 56.93 58.22 3mgj s PHE 37 Cb -0.07 0.04 0.03 0.00 -1.31 0.00 0.00 43.02 41.71 3mgj s PHE 37 CO -0.00 -0.49 -0.16 -2.00 1.83 0.00 0.00 175.22 174.40 3mgj s GLU 38 N 2.49 2.61 0.37 10.12 -6.30 -0.49 -5.01 118.70 122.49 3mgj s GLU 38 Ca 0.03 -0.82 -0.26 0.00 -2.50 0.00 0.00 54.97 51.43 3mgj s GLU 38 Cb -0.13 -2.46 -0.09 0.00 0.00 0.00 0.00 34.13 31.45 3mgj s GLU 38 CO -0.12 -0.28 1.09 0.42 0.02 0.00 0.00 175.26 176.39 3mgj s ILE 39 N 1.33 3.52 -0.32 -3.70 1.09 -1.26 -1.11 121.20 120.76 3mgj s ILE 39 Ca 0.03 1.29 -0.39 0.00 -1.10 0.00 0.00 60.65 60.47 3mgj s ILE 39 Cb -0.14 -3.72 -0.15 0.00 -1.06 0.00 0.00 42.46 37.39 3mgj s ILE 39 CO -0.11 0.12 1.90 0.61 -0.10 0.00 0.00 174.94 177.37 3mgj n GLY 40 N 0.64 0.66 0.34 6.18 0.00 -1.26 -4.75 105.19 107.00 3mgj n GLY 40 Ca 0.03 0.95 -0.04 0.00 0.00 0.00 0.00 46.02 46.96 3mgj n GLY 40 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 3mgj n LYS 41 N 6.34 -0.27 -3.26 1.61 2.85 -1.26 -4.20 118.16 119.97 3mgj n LYS 41 Ca 0.33 1.29 -0.19 0.00 -1.05 0.00 0.00 58.31 58.70 3mgj n LYS 41 Cb 0.14 -1.91 -0.01 0.00 -0.65 0.00 0.00 35.03 32.59 3mgj n LYS 41 CO 0.00 0.00 0.00 -0.98 -0.05 0.00 0.00 177.40 176.37 3mgj s ARG 42 N -5.66 2.68 0.00 -1.58 1.70 -1.26 -4.97 118.95 109.86 3mgj s ARG 42 Ca -0.11 -1.39 -0.02 0.00 -0.47 0.00 0.00 55.73 53.73 3mgj s ARG 42 Cb 0.14 -2.58 -0.11 0.00 -0.57 0.00 0.00 34.95 31.83 3mgj s ARG 42 CO 0.57 -0.26 1.87 1.63 -1.08 0.00 0.00 175.30 178.04 3mgj n LYS 43 N -1.73 0.92 0.00 3.89 4.01 -1.26 -2.98 118.16 121.01 3mgj n LYS 43 Ca 0.06 -0.40 0.00 0.00 -0.51 0.00 0.00 58.31 57.46 3mgj n LYS 43 Cb 0.60 -1.64 0.00 0.00 -0.51 0.00 0.00 35.03 33.48 3mgj n LYS 43 CO 0.00 0.00 0.00 0.25 -1.11 0.00 0.00 177.40 176.54 3mgj n THR 44 N 2.52 0.00 -2.56 -0.18 -2.24 -1.26 -5.15 114.28 105.40 3mgj n THR 44 Ca 0.17 0.00 -0.24 0.00 -2.27 0.00 0.00 64.05 61.71 3mgj n THR 44 Cb 0.43 0.00 0.12 0.00 -2.10 0.00 0.00 70.33 68.77 3mgj n THR 44 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 3mgj s ASP 45 N -1.22 4.21 -0.21 3.42 1.01 -1.16 -5.04 116.67 117.68 3mgj s ASP 45 Ca 0.00 -0.38 -0.21 0.00 0.71 0.00 0.00 52.55 52.66 3mgj s ASP 45 Cb 0.00 0.07 -0.02 0.00 1.01 0.00 0.00 42.92 43.97 3mgj s ASP 45 CO 0.00 -1.96 0.65 -2.16 0.21 0.00 0.00 175.17 171.91 3mgj s PRO 46 N -5.20 4.20 0.91 8.23 0.04 -1.26 -4.49 135.00 137.42 3mgj s PRO 46 Ca 0.67 0.64 -0.12 0.00 0.04 0.00 0.00 61.00 62.23 3mgj s PRO 46 Cb -0.05 -3.59 0.14 0.00 0.04 0.00 0.00 34.50 31.04 3mgj s PRO 46 CO 0.45 -0.29 1.12 -1.54 0.04 0.00 0.00 177.00 176.78 3mgj s SER 47 N 1.26 3.48 0.10 6.66 1.04 -0.85 -4.33 113.70 121.05 3mgj s SER 47 Ca 0.29 1.07 -0.14 0.00 0.48 0.00 0.00 55.95 57.65 3mgj s SER 47 Cb -0.16 -1.68 0.02 0.00 0.10 0.00 0.00 66.02 64.30 3mgj s SER 47 CO 0.10 -2.58 0.32 -0.72 0.98 0.00 0.00 173.24 171.34 3mgj s TYR 48 N -3.20 -0.08 -0.03 5.02 -0.85 -0.26 -1.53 117.35 116.42 3mgj s TYR 48 Ca 0.64 -0.23 0.00 0.00 -0.52 0.00 0.00 57.07 56.96 3mgj s TYR 48 Cb -0.15 0.14 0.03 0.00 0.38 0.00 0.00 41.96 42.35 3mgj s TYR 48 CO 0.54 -0.62 -0.00 0.00 -1.52 0.00 0.00 175.55 173.95 3mgj s ALA 49 N -3.57 0.37 -0.34 9.51 0.00 -0.39 -1.39 121.76 125.94 3mgj s ALA 49 Ca 0.02 0.13 -0.14 0.00 0.00 0.00 0.00 51.96 51.97 3mgj s ALA 49 Cb 0.02 -0.36 -0.01 0.00 0.00 0.00 0.00 23.12 22.77 3mgj s ALA 49 CO -0.10 -0.10 0.32 0.15 0.00 0.00 0.00 175.76 176.03 3mgj s LYS 50 N 1.10 3.55 -0.14 0.00 1.02 0.55 -1.04 119.74 124.77 3mgj s LYS 50 Ca -0.09 -0.49 -0.03 0.00 0.02 0.00 0.00 55.97 55.39 3mgj s LYS 50 Cb -0.13 -3.80 -0.03 0.00 -0.52 0.00 0.00 37.83 33.35 3mgj s LYS 50 CO -0.02 -0.50 -0.06 0.42 -0.92 0.00 0.00 175.35 174.28 3mgj s ILE 51 N 1.92 3.73 -0.28 2.17 1.09 0.46 -0.70 121.20 129.60 3mgj s ILE 51 Ca 0.10 -0.42 -0.14 0.00 -1.10 0.00 0.00 60.65 59.09 3mgj s ILE 51 Cb -0.17 -2.62 -0.04 0.00 -1.06 0.00 0.00 42.46 38.58 3mgj s ILE 51 CO 0.11 0.51 0.33 -0.22 -0.10 0.00 0.00 174.94 175.58 3mgj s LEU 52 N 0.24 4.09 -0.19 2.97 2.96 0.71 -0.90 118.68 128.56 3mgj s LEU 52 Ca -0.04 0.16 -0.09 0.00 -0.22 0.00 0.00 54.13 53.94 3mgj s LEU 52 Cb -0.14 -2.35 -0.05 0.00 0.50 0.00 0.00 46.19 44.15 3mgj s LEU 52 CO 0.03 -0.18 0.12 -0.69 -1.32 0.00 0.00 176.35 174.31 3mgj s VAL 53 N 2.00 5.28 -0.08 1.68 1.01 0.22 -1.20 120.40 129.31 3mgj s VAL 53 Ca 0.13 0.14 0.04 0.00 0.00 0.00 0.00 61.98 62.29 3mgj s VAL 53 Cb -0.16 -3.40 0.00 0.00 0.00 0.00 0.00 36.38 32.82 3mgj s VAL 53 CO 0.10 0.46 -0.20 -0.63 0.00 0.00 0.00 175.10 174.83 3mgj s ILE 54 N 0.27 1.77 0.31 2.22 1.01 0.74 -1.67 121.20 125.85 3mgj s ILE 54 Ca 0.07 -0.86 0.06 0.00 0.00 0.00 0.00 60.65 59.92 3mgj s ILE 54 Cb -0.11 -1.55 -0.03 0.00 0.01 0.00 0.00 42.46 40.78 3mgj s ILE 54 CO -0.01 0.50 0.25 -0.83 0.00 0.00 0.00 174.94 174.84 3mgj s GLY 55 N 0.38 2.18 0.07 6.18 0.00 0.67 -1.63 107.32 115.17 3mgj s GLY 55 Ca -0.16 -1.98 -0.19 0.00 0.00 0.00 0.00 44.72 42.39 3mgj s GLY 55 CO 0.07 -1.47 1.49 3.21 0.00 0.00 0.00 173.10 176.40 3mgj h ARG 56 N 2.22 0.40 -3.07 2.90 3.08 -1.88 -1.18 114.38 116.85 3mgj h ARG 56 Ca -0.27 -0.14 0.04 0.00 0.07 0.00 0.00 59.98 59.68 3mgj h ARG 56 Cb 1.24 -0.03 -0.07 0.00 0.08 0.00 0.00 29.97 31.19 3mgj h ARG 56 CO 0.40 0.61 0.19 0.16 -1.07 0.00 0.00 179.97 180.26 3mgj s ASP 57 N -5.94 -0.30 0.28 7.04 1.47 -1.26 -3.30 116.67 114.65 3mgj s ASP 57 Ca -0.14 -0.51 -0.02 0.00 1.18 0.00 0.00 52.55 53.06 3mgj s ASP 57 Cb 0.07 0.68 0.42 0.00 -0.34 0.00 0.00 42.92 43.76 3mgj s ASP 57 CO 0.74 -1.24 1.90 -0.08 0.68 0.00 0.00 175.17 177.17 3mgj h GLU 58 N 2.03 1.13 -0.44 2.11 4.81 -1.92 -0.08 114.58 122.21 3mgj h GLU 58 Ca -0.23 -0.07 -0.14 0.00 -0.13 0.00 0.00 59.36 58.80 3mgj h GLU 58 Cb 1.26 -0.25 -0.01 0.00 0.63 0.00 0.00 28.75 30.38 3mgj h GLU 58 CO 0.28 0.75 -0.27 0.00 -0.73 0.00 0.00 179.01 179.04 3mgj h ARG 59 N 1.16 0.94 0.70 1.92 3.08 -1.98 -0.88 114.38 119.32 3mgj h ARG 59 Ca 0.40 -0.42 -0.03 0.00 0.07 0.00 0.00 59.98 60.00 3mgj h ARG 59 Cb 0.11 -0.02 -0.00 0.00 0.08 0.00 0.00 29.97 30.14 3mgj h ARG 59 CO -0.15 1.09 -0.45 1.25 -1.07 0.00 0.00 179.97 180.64 3mgj h HIS 60 N 0.80 -1.21 -0.75 3.04 2.76 -1.63 -2.05 115.15 116.11 3mgj h HIS 60 Ca 0.09 -0.01 0.13 0.00 -2.20 0.00 0.00 60.37 58.38 3mgj h HIS 60 Cb 0.84 0.43 -0.09 0.00 1.55 0.00 0.00 27.41 30.15 3mgj h HIS 60 CO 0.05 -0.67 0.34 0.28 -1.30 0.00 0.00 177.93 176.63 3mgj h VAL 61 N -1.09 0.73 -0.09 5.26 2.07 -1.03 -2.06 116.25 120.04 3mgj h VAL 61 Ca -0.09 -0.18 -0.09 0.00 0.82 0.00 0.00 66.70 67.15 3mgj h VAL 61 Cb 0.88 0.17 -0.01 0.00 -1.52 0.00 0.00 31.29 30.80 3mgj h VAL 61 CO 0.08 0.09 -0.36 0.44 0.02 0.00 0.00 177.57 177.84 3mgj h ASP 62 N 0.52 0.19 -0.63 0.57 3.32 -1.11 0.15 116.42 119.43 3mgj h ASP 62 Ca 0.40 -0.07 -0.03 0.00 0.02 0.00 0.00 57.03 57.35 3mgj h ASP 62 Cb 0.54 -0.05 -0.03 0.00 0.22 0.00 0.00 39.33 40.01 3mgj h ASP 62 CO -0.35 0.55 0.29 -0.08 -1.72 0.00 0.00 179.24 177.93 3mgj h GLU 63 N 0.16 0.95 0.06 3.56 4.81 -0.66 -0.44 114.58 123.02 3mgj h GLU 63 Ca 0.02 -0.14 -0.00 0.00 -0.13 0.00 0.00 59.36 59.11 3mgj h GLU 63 Cb 0.72 -0.17 0.00 0.00 0.63 0.00 0.00 28.75 29.93 3mgj h GLU 63 CO 0.05 0.75 -0.03 0.82 -0.73 0.00 0.00 179.01 179.88 3mgj h ILE 64 N 0.94 1.20 -0.71 2.32 2.04 -0.94 -3.04 117.51 119.33 3mgj h ILE 64 Ca 0.23 -0.92 0.10 0.00 1.00 0.00 0.00 64.86 65.27 3mgj h ILE 64 Cb 0.14 1.80 -0.12 0.00 -0.74 0.00 0.00 36.82 37.90 3mgj h ILE 64 CO -0.03 0.23 -0.45 -0.07 0.00 0.00 0.00 178.15 177.83 3mgj h LEU 65 N -0.49 -1.58 -1.03 1.44 4.07 -0.40 0.10 115.31 117.42 3mgj h LEU 65 Ca -0.01 0.27 0.08 0.00 0.08 0.00 0.00 57.88 58.30 3mgj h LEU 65 Cb 0.43 0.73 -0.07 0.00 1.08 0.00 0.00 40.66 42.83 3mgj h LEU 65 CO 0.01 -0.31 0.64 0.78 -1.08 0.00 0.00 178.44 178.48 3mgj h ASN 66 N -0.16 0.98 -0.44 -0.43 -0.26 -1.13 0.23 115.58 114.37 3mgj h ASN 66 Ca 0.20 0.02 -0.07 0.00 -0.56 0.00 0.00 56.30 55.90 3mgj h ASN 66 Cb 0.55 -0.18 -0.02 0.00 -1.06 0.00 0.00 38.32 37.60 3mgj h ASN 66 CO -0.77 0.59 0.03 -0.33 -1.06 0.00 0.00 177.43 175.89 3mgj h GLU 67 N 1.09 0.83 -0.27 0.81 4.39 -1.17 -1.89 114.58 118.36 3mgj h GLU 67 Ca 0.45 -0.21 -0.06 0.00 0.34 0.00 0.00 59.36 59.88 3mgj h GLU 67 Cb 0.28 -0.10 -0.02 0.00 -0.10 0.00 0.00 28.75 28.82 3mgj h GLU 67 CO -0.20 0.81 -0.09 -0.07 -1.16 0.00 0.00 179.01 178.30 3mgj h LEU 68 N 0.78 0.43 -0.70 1.33 4.07 0.18 -1.69 115.31 119.71 3mgj h LEU 68 Ca 0.16 -0.10 -0.06 0.00 0.08 0.00 0.00 57.88 57.96 3mgj h LEU 68 Cb 0.42 -0.11 -0.03 0.00 1.08 0.00 0.00 40.66 42.02 3mgj h LEU 68 CO 0.02 0.56 0.19 0.03 -1.08 0.00 0.00 178.44 178.15 3mgj h ARG 69 N 0.42 1.10 -0.80 1.13 3.08 -0.29 -2.00 114.38 117.01 3mgj h ARG 69 Ca 0.08 -0.25 -0.02 0.00 0.07 0.00 0.00 59.98 59.86 3mgj h ARG 69 Cb 0.42 -0.15 -0.04 0.00 0.08 0.00 0.00 29.97 30.28 3mgj h ARG 69 CO 0.02 0.96 0.41 -0.44 -1.07 0.00 0.00 179.97 179.86 3mgj h ASP 70 N 1.04 1.03 -0.46 7.04 3.32 -0.66 -2.05 116.42 125.68 3mgj h ASP 70 Ca 0.22 -0.12 -0.01 0.00 0.02 0.00 0.00 57.03 57.15 3mgj h ASP 70 Cb 0.34 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 39.61 3mgj h ASP 70 CO -0.00 0.85 0.26 -0.07 -1.72 0.00 0.00 179.24 178.56 3mgj h LEU 71 N 1.13 0.56 -0.89 1.55 3.38 -1.26 -2.81 115.31 116.96 3mgj h LEU 71 Ca 0.28 -0.08 0.21 0.00 0.09 0.00 0.00 57.88 58.38 3mgj h LEU 71 Cb 0.08 -0.14 -0.12 0.00 0.09 0.00 0.00 40.66 40.57 3mgj h LEU 71 CO -0.04 0.47 0.40 1.23 0.09 0.00 0.00 178.44 180.59 3mgj h GLY 72 N 0.60 1.51 0.18 0.83 0.00 -0.66 -2.78 103.07 102.75 3mgj h GLY 72 Ca 0.16 -0.18 -0.01 0.00 0.00 0.00 0.00 47.33 47.31 3mgj h GLY 72 CO -0.03 -0.23 -0.11 0.00 0.00 0.00 0.00 176.54 176.17 3mgj h ALA 73 N 1.69 -0.98 -0.05 3.60 0.00 -1.19 -3.35 119.26 118.98 3mgj h ALA 73 Ca 0.55 -0.06 0.02 0.00 0.00 0.00 0.00 54.91 55.42 3mgj h ALA 73 Cb 1.00 0.22 -0.04 0.00 0.00 0.00 0.00 17.79 18.97 3mgj h ALA 73 CO -0.51 -0.97 -0.37 1.05 0.00 0.00 0.00 179.25 178.45 3mgj h GLU 74 N -0.27 -0.41 -6.48 0.00 4.11 -1.45 -3.40 114.58 106.67 3mgj h GLU 74 Ca -0.02 0.03 -0.59 0.00 0.07 0.00 0.00 59.36 58.85 3mgj h GLU 74 Cb 0.22 0.09 0.06 0.00 0.50 0.00 0.00 28.75 29.62 3mgj h GLU 74 CO 0.02 -0.28 0.80 1.51 0.07 0.00 0.00 179.01 181.14 3mgj n ILE 75 N -4.54 0.04 -2.93 -1.06 0.13 -1.07 -4.92 119.36 105.01 3mgj n ILE 75 Ca -0.05 -0.01 -0.37 0.00 -1.10 0.00 0.00 62.75 61.23 3mgj n ILE 75 Cb 0.27 -1.53 -0.06 0.00 -0.84 0.00 0.00 39.64 37.48 3mgj n ILE 75 CO 0.00 0.00 0.00 -2.84 2.80 0.00 0.00 176.55 176.51 3mgj s PRO 76 N 1.08 4.48 -0.44 9.51 0.02 -1.26 -4.17 135.00 144.22 3mgj s PRO 76 Ca 0.80 1.14 0.00 0.00 0.02 0.00 0.00 61.00 62.96 3mgj s PRO 76 Cb -0.69 -2.93 0.00 0.00 0.02 0.00 0.00 34.50 30.90 3mgj s PRO 76 CO 0.39 0.38 0.00 0.39 -0.33 0.00 0.00 177.00 177.83 3mgj n GLU 77 N 0.84 -0.29 -4.72 5.54 1.02 -1.26 -4.86 120.64 116.90 3mgj n GLU 77 Ca -0.01 0.64 -0.32 0.00 -0.02 0.00 0.00 57.16 57.45 3mgj n GLU 77 Cb 0.50 -4.31 -0.17 0.00 -0.02 0.00 0.00 31.44 27.44 3mgj n GLU 77 CO 0.00 0.00 0.00 0.96 1.18 0.00 0.00 177.13 179.27 3mgj s ILE 78 N -2.15 2.04 -0.15 -3.67 -5.25 -1.26 -2.48 121.20 108.28 3mgj s ILE 78 Ca 0.00 -0.97 -0.08 0.00 -0.99 0.00 0.00 60.65 58.61 3mgj s ILE 78 Cb 0.00 -1.80 -0.04 0.00 2.95 0.00 0.00 42.46 43.56 3mgj s ILE 78 CO 0.00 0.55 0.13 -1.61 -1.79 0.00 0.00 174.94 172.21 3mgj s GLU 79 N 0.77 3.75 -0.15 0.37 2.02 0.11 -4.80 118.70 120.77 3mgj s GLU 79 Ca -0.08 -0.19 -0.07 0.00 0.02 0.00 0.00 54.97 54.64 3mgj s GLU 79 Cb -0.16 -3.26 -0.04 0.00 0.10 0.00 0.00 34.13 30.77 3mgj s GLU 79 CO -0.01 0.56 0.11 -2.00 0.02 0.00 0.00 175.26 173.94 3mgj s GLU 80 N -0.40 3.67 -0.08 1.61 2.12 -1.26 -0.15 118.70 124.22 3mgj s GLU 80 Ca 0.11 -0.22 0.03 0.00 0.36 0.00 0.00 54.97 55.26 3mgj s GLU 80 Cb -0.12 -3.21 -0.02 0.00 0.26 0.00 0.00 34.13 31.05 3mgj s GLU 80 CO 0.01 0.57 -0.18 0.08 -0.54 0.00 0.00 175.26 175.20 3mgj s VAL 81 N -0.43 2.67 -0.03 3.70 1.01 -0.20 -4.99 120.40 122.14 3mgj s VAL 81 Ca 0.11 -0.84 -0.19 0.00 0.00 0.00 0.00 61.98 61.07 3mgj s VAL 81 Cb -0.12 -2.05 -0.05 0.00 0.00 0.00 0.00 36.38 34.16 3mgj s VAL 81 CO 0.02 0.56 0.53 -1.61 0.00 0.00 0.00 175.10 174.60 3mgj s GLU 82 N -0.17 4.26 -0.17 2.72 0.41 -1.26 -2.41 118.70 122.08 3mgj s GLU 82 Ca -0.02 0.61 0.15 0.00 -0.41 0.00 0.00 54.97 55.30 3mgj s GLU 82 Cb -0.14 -3.34 -0.21 0.00 -1.78 0.00 0.00 34.13 28.66 3mgj s GLU 82 CO 0.03 0.37 0.06 1.28 -0.49 0.00 0.00 175.26 176.51 3mgj n LEU 83 N 2.81 0.01 0.00 1.80 4.77 -1.26 -5.02 117.00 120.11 3mgj n LEU 83 Ca -0.08 -0.00 -0.09 0.00 -0.03 0.00 0.00 56.01 55.81 3mgj n LEU 83 Cb 0.51 0.41 -0.02 0.00 -2.33 0.00 0.00 43.42 42.00 3mgj n LEU 83 CO 0.42 0.42 -0.05 0.00 -1.33 0.00 0.00 177.39 176.85 3mgj n GLN 84 N -2.63 1.55 -2.40 3.23 6.02 -1.26 -5.00 117.38 116.89 3mgj n GLN 84 Ca -0.28 -1.07 -0.37 0.00 -0.01 0.00 0.00 57.00 55.27 3mgj n GLN 84 Cb 1.05 0.25 -0.04 0.00 1.02 0.00 0.00 30.24 32.53 3mgj n GLN 84 CO 0.00 0.00 0.00 -1.25 -1.01 0.00 0.00 177.06 174.80 3mgj s PRO 85 N -2.57 3.25 0.00 -1.09 0.05 -1.26 -5.16 135.00 128.22 3mgj s PRO 85 Ca 0.02 -0.79 0.26 0.00 0.05 0.00 0.00 61.00 60.54 3mgj s PRO 85 Cb -0.00 -5.18 0.65 0.00 0.05 0.00 0.00 34.50 30.02 3mgj s PRO 85 CO 0.01 -2.55 1.52 0.00 0.05 0.00 0.00 177.00 176.04