#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ggx s GLN 2 N 0.00 1.56 -0.31 0.54 0.74 -1.26 -5.11 119.66 115.82 3ggx s GLN 2 Ca 0.00 -1.84 -0.15 0.00 0.05 0.00 0.00 55.36 53.42 3ggx s GLN 2 Cb 0.00 -3.22 -0.02 0.00 1.10 0.00 0.00 33.01 30.87 3ggx s GLN 2 CO 0.00 -0.93 0.36 0.42 -0.55 0.00 0.00 175.29 174.59 3ggx s ILE 3 N 0.93 5.18 1.00 -2.34 1.01 -1.26 -5.06 121.20 120.65 3ggx s ILE 3 Ca 0.10 0.24 -0.17 0.00 0.00 0.00 0.00 60.65 60.81 3ggx s ILE 3 Cb -0.19 -3.76 0.24 0.00 0.01 0.00 0.00 42.46 38.75 3ggx s ILE 3 CO -0.08 0.01 1.16 0.35 0.00 0.00 0.00 174.94 176.38 3ggx n THR 4 N 5.20 0.00 -1.49 2.92 -2.24 -1.26 -5.00 114.28 112.40 3ggx n THR 4 Ca -0.09 -0.74 0.06 0.00 -2.27 0.00 0.00 64.05 61.02 3ggx n THR 4 Cb 0.50 -1.42 0.11 0.00 -2.10 0.00 0.00 70.33 67.41 3ggx n THR 4 CO 0.00 0.00 0.00 0.18 -0.57 0.00 0.00 175.07 174.68 3ggx n LEU 5 N 0.00 1.72 0.30 3.22 4.77 -1.26 -4.63 117.00 121.11 3ggx n LEU 5 Ca 0.15 -2.62 0.19 0.00 -0.03 0.00 0.00 56.01 53.70 3ggx n LEU 5 Cb 0.54 -0.31 0.85 0.00 -2.33 0.00 0.00 43.42 42.17 3ggx n LEU 5 CO 0.39 0.69 1.05 -0.50 -1.33 0.00 0.00 177.39 177.69 3ggx h TRP 6 N 0.23 0.00 -3.15 -1.77 4.06 -2.05 -3.41 115.95 109.87 3ggx h TRP 6 Ca -0.02 0.00 -0.41 0.00 2.06 0.00 0.00 58.89 60.52 3ggx h TRP 6 Cb 1.17 0.00 -0.15 0.00 -1.00 0.00 0.00 29.16 29.18 3ggx h TRP 6 CO 0.16 0.00 -0.73 -0.65 -3.56 0.00 0.00 178.44 173.66 3ggx s GLN 7 N -3.82 1.21 0.37 0.49 -0.21 -1.26 -5.12 119.66 111.32 3ggx s GLN 7 Ca -0.01 -1.49 -0.28 0.00 0.02 0.00 0.00 55.36 53.60 3ggx s GLN 7 Cb 0.10 -0.96 -0.11 0.00 1.00 0.00 0.00 33.01 33.04 3ggx s GLN 7 CO 0.51 0.16 1.47 -0.98 -2.12 0.00 0.00 175.29 174.32 3ggx s ARG 8 N -3.48 4.13 -1.14 2.91 1.70 -1.26 -4.85 118.95 116.97 3ggx s ARG 8 Ca 0.18 2.54 -0.18 0.00 -0.47 0.00 0.00 55.73 57.80 3ggx s ARG 8 Cb -0.01 -2.98 -0.05 0.00 -0.57 0.00 0.00 34.95 31.34 3ggx s ARG 8 CO 0.04 -0.50 2.08 -0.35 -1.08 0.00 0.00 175.30 175.49 3ggx n PRO 9 N 0.54 2.22 -3.14 3.89 -0.04 -1.26 -4.94 135.00 132.28 3ggx n PRO 9 Ca 0.01 -2.27 -0.40 0.00 -0.04 0.00 0.00 63.50 60.80 3ggx n PRO 9 Cb 0.39 -3.13 -0.06 0.00 -0.04 0.00 0.00 33.50 30.66 3ggx n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3ggx s LEU 10 N 1.94 4.18 0.39 1.53 1.43 -1.26 -1.88 118.68 125.01 3ggx s LEU 10 Ca 0.52 0.87 0.04 0.00 -1.03 0.00 0.00 54.13 54.53 3ggx s LEU 10 Cb 0.14 -2.88 -0.03 0.00 0.03 0.00 0.00 46.19 43.44 3ggx s LEU 10 CO 0.01 -0.21 0.11 0.68 0.23 0.00 0.00 176.35 177.17 3ggx s VAL 11 N 1.58 0.70 -0.19 -1.59 -7.23 -0.43 -4.95 120.40 108.30 3ggx s VAL 11 Ca 0.29 -2.00 -0.10 0.00 -1.81 0.00 0.00 61.98 58.37 3ggx s VAL 11 Cb -0.16 -2.44 -0.05 0.00 0.56 0.00 0.00 36.38 34.29 3ggx s VAL 11 CO 0.11 0.00 0.14 -0.89 -0.31 0.00 0.00 175.10 174.16 3ggx s THR 12 N -3.25 5.42 0.26 5.32 2.01 -1.26 -1.70 115.64 122.43 3ggx s THR 12 Ca 0.27 0.22 0.09 0.00 0.31 0.00 0.00 61.69 62.57 3ggx s THR 12 Cb 0.04 -3.47 -0.05 0.00 0.01 0.00 0.00 72.50 69.03 3ggx s THR 12 CO 0.15 0.46 -0.14 0.27 -0.69 0.00 0.00 174.62 174.67 3ggx s ILE 13 N 0.16 2.00 -0.15 1.82 -4.36 -0.70 -2.72 121.20 117.25 3ggx s ILE 13 Ca 0.10 -2.25 -0.00 0.00 -0.26 0.00 0.00 60.65 58.23 3ggx s ILE 13 Cb -0.11 -2.28 0.04 0.00 1.25 0.00 0.00 42.46 41.36 3ggx s ILE 13 CO -0.01 -0.43 -0.06 -0.75 0.24 0.00 0.00 174.94 173.94 3ggx s LYS 14 N -3.62 1.45 -0.05 0.37 2.20 -0.67 -1.24 119.74 118.18 3ggx s LYS 14 Ca 0.27 -0.44 0.01 0.00 -0.36 0.00 0.00 55.97 55.45 3ggx s LYS 14 Cb -0.01 -1.89 0.02 0.00 -1.51 0.00 0.00 37.83 34.45 3ggx s LYS 14 CO 0.11 -0.39 -0.03 -1.50 -0.36 0.00 0.00 175.35 173.18 3ggx s ILE 15 N 1.66 0.49 -1.32 5.43 2.07 0.18 -1.37 121.20 128.34 3ggx s ILE 15 Ca 0.02 -0.07 -0.03 0.00 -1.41 0.00 0.00 60.65 59.16 3ggx s ILE 15 Cb -0.14 -0.54 0.02 0.00 0.13 0.00 0.00 42.46 41.92 3ggx s ILE 15 CO -0.08 0.23 0.89 0.61 -1.91 0.00 0.00 174.94 174.68 3ggx n GLY 16 N 4.25 -0.38 4.29 1.50 0.00 -1.26 -0.44 105.19 113.16 3ggx n GLY 16 Ca -0.22 0.15 0.00 0.00 0.00 0.00 0.00 46.02 45.95 3ggx n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3ggx n GLY 17 N -1.53 0.34 3.90 -0.02 0.00 -1.26 -4.99 105.19 101.63 3ggx n GLY 17 Ca -0.20 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.51 3ggx n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3ggx s GLN 18 N -0.38 3.65 -0.14 1.61 -0.21 0.42 -5.06 119.66 119.54 3ggx s GLN 18 Ca 0.00 -0.03 -0.06 0.00 0.02 0.00 0.00 55.36 55.29 3ggx s GLN 18 Cb 0.00 -2.78 -0.04 0.00 1.00 0.00 0.00 33.01 31.19 3ggx s GLN 18 CO 0.00 0.39 0.07 -0.51 -2.12 0.00 0.00 175.29 173.12 3ggx s LEU 19 N -2.89 3.93 0.00 2.90 1.43 -1.26 0.52 118.68 123.30 3ggx s LEU 19 Ca 0.42 0.22 0.02 0.00 -1.03 0.00 0.00 54.13 53.76 3ggx s LEU 19 Cb -0.12 -1.96 -0.01 0.00 0.03 0.00 0.00 46.19 44.14 3ggx s LEU 19 CO 0.25 0.30 0.35 0.29 0.23 0.00 0.00 176.35 177.77 3ggx n LYS 20 N 2.68 0.50 -5.19 1.70 5.02 -0.38 -4.98 118.16 117.51 3ggx n LYS 20 Ca -0.18 -2.63 -0.32 0.00 -2.02 0.00 0.00 58.31 53.16 3ggx n LYS 20 Cb 0.53 2.36 -0.16 0.00 -0.02 0.00 0.00 35.03 37.74 3ggx n LYS 20 CO 0.00 0.00 0.00 -2.00 -0.52 0.00 0.00 177.40 174.88 3ggx s GLU 21 N -2.90 2.80 0.06 1.97 2.12 -1.26 -1.72 118.70 119.76 3ggx s GLU 21 Ca 0.29 -0.87 0.02 0.00 0.36 0.00 0.00 54.97 54.77 3ggx s GLU 21 Cb 0.00 -2.26 -0.03 0.00 0.26 0.00 0.00 34.13 32.10 3ggx s GLU 21 CO 0.21 0.31 -0.07 0.00 -0.54 0.00 0.00 175.26 175.16 3ggx s ALA 22 N 0.03 0.71 -0.30 6.30 0.00 -0.69 -4.15 121.76 123.66 3ggx s ALA 22 Ca -0.09 -0.96 -0.10 0.00 0.00 0.00 0.00 51.96 50.81 3ggx s ALA 22 Cb -0.15 0.08 -0.02 0.00 0.00 0.00 0.00 23.12 23.03 3ggx s ALA 22 CO 0.06 -0.09 0.16 -1.17 0.00 0.00 0.00 175.76 174.72 3ggx s LEU 23 N -2.05 4.06 -0.39 0.00 2.96 -0.28 -1.32 118.68 121.66 3ggx s LEU 23 Ca -0.03 -0.36 -0.27 0.00 -0.22 0.00 0.00 54.13 53.25 3ggx s LEU 23 Cb -0.05 -2.04 -0.04 0.00 0.50 0.00 0.00 46.19 44.57 3ggx s LEU 23 CO -0.01 -0.15 2.03 -0.76 -1.32 0.00 0.00 176.35 176.14 3ggx s LEU 24 N 1.66 3.43 -0.51 -0.68 1.43 -0.79 -2.01 118.68 121.21 3ggx s LEU 24 Ca 0.06 1.23 0.00 0.00 -1.03 0.00 0.00 54.13 54.39 3ggx s LEU 24 Cb -0.17 -3.14 0.13 0.00 0.03 0.00 0.00 46.19 43.05 3ggx s LEU 24 CO 0.08 -2.13 0.28 -0.62 0.23 0.00 0.00 176.35 174.19 3ggx s ASP 25 N 8.20 4.88 0.13 2.29 -1.08 -0.58 -4.81 116.67 125.71 3ggx s ASP 25 Ca 0.86 -2.65 0.11 0.00 -0.52 0.00 0.00 52.55 50.35 3ggx s ASP 25 Cb -0.22 -1.75 0.55 0.00 -1.46 0.00 0.00 42.92 40.04 3ggx s ASP 25 CO 0.30 -0.36 1.34 0.35 0.52 0.00 0.00 175.17 177.32 3ggx n THR 26 N 3.68 1.46 -0.55 1.71 -2.24 -1.26 -1.51 114.28 115.57 3ggx n THR 26 Ca 0.05 0.53 0.10 0.00 -2.27 0.00 0.00 64.05 62.45 3ggx n THR 26 Cb 0.37 -1.49 0.34 0.00 -2.10 0.00 0.00 70.33 67.45 3ggx n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3ggx n GLY 27 N -1.12 2.73 3.23 3.38 0.00 -1.26 -4.86 105.19 107.29 3ggx n GLY 27 Ca 0.00 -0.82 -0.34 0.00 0.00 0.00 0.00 46.02 44.86 3ggx n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ggx s ALA 28 N -1.61 2.52 0.14 4.61 0.00 -0.57 -4.99 121.76 121.86 3ggx s ALA 28 Ca 0.49 -1.12 -0.12 0.00 0.00 0.00 0.00 51.96 51.21 3ggx s ALA 28 Cb 0.30 -1.33 0.00 0.00 0.00 0.00 0.00 23.12 22.10 3ggx s ALA 28 CO 0.26 -0.22 1.57 -0.44 0.00 0.00 0.00 175.76 176.94 3ggx h ASP 29 N 7.67 0.85 -2.16 0.00 3.32 -1.89 0.12 116.42 124.33 3ggx h ASP 29 Ca -0.38 -0.34 -0.55 0.00 0.02 0.00 0.00 57.03 55.77 3ggx h ASP 29 Cb 1.17 -0.23 -0.09 0.00 0.22 0.00 0.00 39.33 40.40 3ggx h ASP 29 CO 0.60 0.99 -0.63 -1.81 -1.72 0.00 0.00 179.24 176.67 3ggx s ASP 30 N -6.42 4.60 -0.09 6.45 1.01 -1.26 -3.41 116.67 117.56 3ggx s ASP 30 Ca -0.12 -0.64 -0.15 0.00 0.71 0.00 0.00 52.55 52.34 3ggx s ASP 30 Cb 0.11 -0.86 -0.05 0.00 1.01 0.00 0.00 42.92 43.14 3ggx s ASP 30 CO 0.83 -0.04 0.39 -0.89 0.21 0.00 0.00 175.17 175.67 3ggx s THR 31 N -2.33 5.17 -0.07 -1.27 2.01 -1.26 -3.12 115.64 114.78 3ggx s THR 31 Ca 0.32 0.78 -0.00 0.00 0.31 0.00 0.00 61.69 63.10 3ggx s THR 31 Cb -0.06 -3.71 0.03 0.00 0.01 0.00 0.00 72.50 68.76 3ggx s THR 31 CO 0.20 0.45 -0.02 -0.69 -0.69 0.00 0.00 174.62 173.87 3ggx s VAL 32 N -0.10 0.50 0.20 3.82 1.01 0.34 -1.47 120.40 124.70 3ggx s VAL 32 Ca 0.22 -0.01 0.08 0.00 0.00 0.00 0.00 61.98 62.28 3ggx s VAL 32 Cb -0.15 -0.60 -0.04 0.00 0.00 0.00 0.00 36.38 35.59 3ggx s VAL 32 CO 0.09 0.26 -0.00 -0.76 0.00 0.00 0.00 175.10 174.69 3ggx s LEU 33 N 1.57 3.27 0.40 3.92 1.43 0.46 -0.11 118.68 129.61 3ggx s LEU 33 Ca -0.01 -0.46 -0.26 0.00 -1.03 0.00 0.00 54.13 52.37 3ggx s LEU 33 Cb -0.13 -1.89 -0.09 0.00 0.03 0.00 0.00 46.19 44.11 3ggx s LEU 33 CO -0.04 0.07 1.34 -1.61 0.23 0.00 0.00 176.35 176.34 3ggx s GLU 34 N -3.11 3.99 -0.39 1.70 2.02 -1.26 -1.52 118.70 120.12 3ggx s GLU 34 Ca 0.28 2.25 -0.36 0.00 0.02 0.00 0.00 54.97 57.16 3ggx s GLU 34 Cb -0.09 -2.81 -0.15 0.00 0.10 0.00 0.00 34.13 31.18 3ggx s GLU 34 CO 0.19 -0.51 1.40 -1.91 0.02 0.00 0.00 175.26 174.45 3ggx n GLU 35 N 0.21 0.00 -4.08 1.61 4.07 -1.21 -4.76 120.64 116.49 3ggx n GLU 35 Ca 0.03 0.00 -0.15 0.00 -0.06 0.00 0.00 57.16 56.98 3ggx n GLU 35 Cb 0.43 -1.16 -0.03 0.00 -0.06 0.00 0.00 31.44 30.61 3ggx n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3ggx s MET 36 N 3.23 2.02 -0.02 5.31 0.23 -1.26 -5.06 119.30 123.74 3ggx s MET 36 Ca 0.86 -1.81 0.00 0.00 -1.03 0.00 0.00 55.69 53.72 3ggx s MET 36 Cb -1.16 0.46 -0.04 0.00 -1.53 0.00 0.00 34.83 32.56 3ggx s MET 36 CO 0.59 -0.85 0.01 -1.54 -2.03 0.00 0.00 175.02 171.19 3ggx s SER 37 N -3.26 5.18 -0.08 -1.18 1.04 -1.26 -5.06 113.70 109.07 3ggx s SER 37 Ca 0.30 0.04 -0.07 0.00 0.48 0.00 0.00 55.95 56.70 3ggx s SER 37 Cb -0.01 -1.39 0.02 0.00 0.10 0.00 0.00 66.02 64.74 3ggx s SER 37 CO 0.22 0.31 0.21 -0.76 0.98 0.00 0.00 173.24 174.20 3ggx s LEU 38 N -1.38 1.17 1.00 2.42 1.43 -1.26 -5.11 118.68 116.95 3ggx s LEU 38 Ca 0.18 0.43 -0.12 0.00 -1.03 0.00 0.00 54.13 53.60 3ggx s LEU 38 Cb -0.11 0.74 0.17 0.00 0.03 0.00 0.00 46.19 47.01 3ggx s LEU 38 CO 0.08 -0.08 0.95 -0.81 0.23 0.00 0.00 176.35 176.72 3ggx n PRO 39 N 2.99 -1.01 0.00 1.29 -0.04 -1.26 -4.88 135.00 132.08 3ggx n PRO 39 Ca -0.13 -0.24 0.00 0.00 -0.04 0.00 0.00 63.50 63.09 3ggx n PRO 39 Cb 0.58 -2.21 0.00 0.00 -0.04 0.00 0.00 33.50 31.83 3ggx n PRO 39 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3ggx n GLY 40 N 0.73 -0.37 3.78 0.55 0.00 -1.26 -4.92 105.19 103.70 3ggx n GLY 40 Ca 0.08 -1.85 -0.38 0.00 0.00 0.00 0.00 46.02 43.88 3ggx n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3ggx s ARG 41 N -1.01 4.12 0.18 1.61 0.52 -1.26 -5.10 118.95 118.00 3ggx s ARG 41 Ca 0.00 0.35 0.04 0.00 -0.52 0.00 0.00 55.73 55.60 3ggx s ARG 41 Cb 0.00 -3.33 -0.04 0.00 0.52 0.00 0.00 34.95 32.10 3ggx s ARG 41 CO 0.00 0.42 0.23 1.67 0.02 0.00 0.00 175.30 177.64 3ggx s TRP 42 N -0.20 3.31 -0.03 -0.53 1.48 -1.26 -4.66 118.94 117.05 3ggx s TRP 42 Ca 0.23 0.02 0.02 0.00 -1.06 0.00 0.00 56.10 55.31 3ggx s TRP 42 Cb -0.15 -1.57 -0.03 0.00 -1.16 0.00 0.00 33.47 30.56 3ggx s TRP 42 CO 0.10 0.51 -0.07 0.15 -4.06 0.00 0.00 176.95 173.58 3ggx s LYS 43 N -3.35 2.66 0.47 3.25 1.02 -0.99 -4.87 119.74 117.94 3ggx s LYS 43 Ca 0.33 -0.63 -0.23 0.00 0.02 0.00 0.00 55.97 55.46 3ggx s LYS 43 Cb -0.10 -2.55 -0.07 0.00 -0.52 0.00 0.00 37.83 34.59 3ggx s LYS 43 CO 0.26 0.63 1.19 -1.25 -0.92 0.00 0.00 175.35 175.27 3ggx s PRO 44 N -1.12 3.70 0.06 -1.68 0.04 -1.26 -0.95 135.00 133.79 3ggx s PRO 44 Ca 0.15 1.85 -0.07 0.00 0.04 0.00 0.00 61.00 62.97 3ggx s PRO 44 Cb -0.11 -2.41 -0.01 0.00 0.04 0.00 0.00 34.50 32.01 3ggx s PRO 44 CO 0.05 -0.62 0.13 0.21 0.04 0.00 0.00 177.00 176.80 3ggx s LYS 45 N -2.69 0.70 -0.14 4.56 2.20 0.11 -4.85 119.74 119.63 3ggx s LYS 45 Ca 0.64 -0.88 -0.03 0.00 -0.36 0.00 0.00 55.97 55.34 3ggx s LYS 45 Cb -0.30 0.28 -0.03 0.00 -1.51 0.00 0.00 37.83 36.26 3ggx s LYS 45 CO 0.37 -0.19 -0.04 -1.64 -0.36 0.00 0.00 175.35 173.49 3ggx s MET 46 N -3.26 3.55 -0.05 4.03 -1.94 -1.26 0.01 119.30 120.38 3ggx s MET 46 Ca 0.00 -0.52 0.03 0.00 -1.71 0.00 0.00 55.69 53.49 3ggx s MET 46 Cb 0.02 -2.87 0.01 0.00 2.01 0.00 0.00 34.83 34.00 3ggx s MET 46 CO -0.08 0.31 -0.12 0.96 -0.01 0.00 0.00 175.02 176.08 3ggx s ILE 47 N 0.18 1.11 -0.19 2.53 -4.36 -0.52 -5.00 121.20 114.95 3ggx s ILE 47 Ca -0.02 -0.50 -0.09 0.00 -0.26 0.00 0.00 60.65 59.78 3ggx s ILE 47 Cb -0.14 -1.00 -0.05 0.00 1.25 0.00 0.00 42.46 42.53 3ggx s ILE 47 CO 0.03 0.34 0.12 -0.83 0.24 0.00 0.00 174.94 174.84 3ggx s GLY 48 N 0.43 2.02 0.00 6.27 0.00 -1.26 -0.95 107.32 113.83 3ggx s GLY 48 Ca -0.10 -0.70 0.00 0.00 0.00 0.00 0.00 44.72 43.93 3ggx s GLY 48 CO 0.03 0.06 0.00 0.61 0.00 0.00 0.00 173.10 173.80 3ggx n GLY 49 N 3.35 3.95 0.09 0.20 0.00 -0.23 -4.99 105.19 107.56 3ggx n GLY 49 Ca -0.17 -1.78 -0.16 0.00 0.00 0.00 0.00 46.02 43.91 3ggx n GLY 49 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 3ggx h ILE 50 N 0.00 1.66 0.42 -0.61 6.09 -2.02 -3.37 117.51 119.67 3ggx h ILE 50 Ca 0.00 -2.34 -0.02 0.00 -1.37 0.00 0.00 64.86 61.13 3ggx h ILE 50 Cb 0.00 3.22 0.00 0.00 0.47 0.00 0.00 36.82 40.51 3ggx h ILE 50 CO 0.00 0.63 -0.20 1.23 -3.07 0.00 0.00 178.15 176.74 3ggx h GLY 51 N -0.70 -0.59 0.00 8.18 0.00 -2.02 -3.49 103.07 104.45 3ggx h GLY 51 Ca -0.05 0.22 0.00 0.00 0.00 0.00 0.00 47.33 47.49 3ggx h GLY 51 CO 0.06 -0.21 0.00 0.61 0.00 0.00 0.00 176.54 177.00 3ggx n GLY 52 N -0.88 -0.69 3.80 4.60 0.00 -1.26 -5.18 105.19 105.57 3ggx n GLY 52 Ca -0.11 -0.46 -0.31 0.00 0.00 0.00 0.00 46.02 45.14 3ggx n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3ggx s PHE 53 N -3.78 3.24 0.10 1.61 0.40 -1.26 -1.07 117.98 117.22 3ggx s PHE 53 Ca 0.00 0.11 0.04 0.00 -0.60 0.00 0.00 56.93 56.48 3ggx s PHE 53 Cb 0.00 -1.65 -0.04 0.00 0.51 0.00 0.00 43.02 41.84 3ggx s PHE 53 CO 0.00 0.53 -0.10 0.96 0.70 0.00 0.00 175.22 177.32 3ggx s ILE 54 N -1.39 0.93 -0.19 0.64 -4.36 -0.13 -4.97 121.20 111.74 3ggx s ILE 54 Ca 0.29 -1.66 -0.08 0.00 -0.26 0.00 0.00 60.65 58.94 3ggx s ILE 54 Cb -0.12 -1.39 -0.04 0.00 1.25 0.00 0.00 42.46 42.16 3ggx s ILE 54 CO 0.22 -0.58 0.07 -0.54 0.24 0.00 0.00 174.94 174.35 3ggx s LYS 55 N -2.87 3.96 0.18 0.37 1.02 -1.26 -1.44 119.74 119.71 3ggx s LYS 55 Ca 0.06 -0.35 0.04 0.00 0.02 0.00 0.00 55.97 55.74 3ggx s LYS 55 Cb -0.02 -3.24 -0.05 0.00 -0.52 0.00 0.00 37.83 34.00 3ggx s LYS 55 CO -0.00 0.23 -0.06 0.14 -0.92 0.00 0.00 175.35 174.73 3ggx s VAL 56 N 0.50 1.14 -0.23 3.17 -7.23 0.10 -4.63 120.40 113.22 3ggx s VAL 56 Ca 0.03 -2.06 -0.13 0.00 -1.81 0.00 0.00 61.98 58.02 3ggx s VAL 56 Cb -0.13 -2.06 -0.04 0.00 0.56 0.00 0.00 36.38 34.71 3ggx s VAL 56 CO 0.01 -0.57 0.28 -0.13 -0.31 0.00 0.00 175.10 174.38 3ggx s ARG 57 N -3.79 4.11 -0.29 4.82 0.52 0.17 0.04 118.95 124.52 3ggx s ARG 57 Ca 0.22 -0.05 -0.17 0.00 -0.52 0.00 0.00 55.73 55.21 3ggx s ARG 57 Cb 0.04 -3.55 -0.02 0.00 0.52 0.00 0.00 34.95 31.94 3ggx s ARG 57 CO 0.04 -0.01 0.49 -1.14 0.02 0.00 0.00 175.30 174.71 3ggx s GLN 58 N 1.24 3.90 -0.07 3.54 0.74 -0.12 -0.97 119.66 127.91 3ggx s GLN 58 Ca 0.13 0.11 -0.01 0.00 0.05 0.00 0.00 55.36 55.64 3ggx s GLN 58 Cb -0.14 -3.71 -0.03 0.00 1.10 0.00 0.00 33.01 30.23 3ggx s GLN 58 CO 0.06 -0.44 -0.00 0.71 -0.55 0.00 0.00 175.29 175.07 3ggx s TYR 59 N 2.31 3.13 0.17 1.67 1.51 -0.16 -2.33 117.35 123.65 3ggx s TYR 59 Ca 0.19 0.17 0.06 0.00 -1.01 0.00 0.00 57.07 56.47 3ggx s TYR 59 Cb -0.16 -1.76 -0.04 0.00 -0.11 0.00 0.00 41.96 39.89 3ggx s TYR 59 CO 0.11 0.46 0.11 -0.51 -1.11 0.00 0.00 175.55 174.61 3ggx s ASP 60 N -0.99 5.37 -0.99 2.29 1.01 -1.26 -1.92 116.67 120.18 3ggx s ASP 60 Ca 0.14 -0.19 -0.07 0.00 0.71 0.00 0.00 52.55 53.14 3ggx s ASP 60 Cb -0.11 -1.35 -0.04 0.00 1.01 0.00 0.00 42.92 42.42 3ggx s ASP 60 CO 0.04 0.07 0.84 0.00 0.21 0.00 0.00 175.17 176.32 3ggx n GLN 61 N -0.35 -1.85 -4.17 8.23 6.02 -1.20 -4.93 117.38 119.13 3ggx n GLN 61 Ca -0.08 0.95 -0.34 0.00 -0.01 0.00 0.00 57.00 57.51 3ggx n GLN 61 Cb 0.55 -5.45 -0.12 0.00 1.02 0.00 0.00 30.24 26.24 3ggx n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 3ggx s ILE 62 N -3.30 4.04 0.11 5.09 -1.09 0.34 -4.76 121.20 121.64 3ggx s ILE 62 Ca 0.34 -0.29 -0.28 0.00 -2.23 0.00 0.00 60.65 58.19 3ggx s ILE 62 Cb -0.06 -2.81 -0.06 0.00 -1.58 0.00 0.00 42.46 37.94 3ggx s ILE 62 CO 0.77 0.45 0.88 -0.22 -1.23 0.00 0.00 174.94 175.59 3ggx s LEU 63 N 0.73 4.51 -0.16 2.97 2.96 -1.26 -1.16 118.68 127.27 3ggx s LEU 63 Ca -0.00 1.70 -0.10 0.00 -0.22 0.00 0.00 54.13 55.50 3ggx s LEU 63 Cb -0.14 -3.46 0.05 0.00 0.50 0.00 0.00 46.19 43.14 3ggx s LEU 63 CO 0.02 0.01 0.40 -0.51 -1.32 0.00 0.00 176.35 174.96 3ggx s ILE 64 N -0.28 -0.02 -0.47 6.68 2.07 -0.18 -4.55 121.20 124.44 3ggx s ILE 64 Ca 0.43 0.07 -0.10 0.00 -1.41 0.00 0.00 60.65 59.64 3ggx s ILE 64 Cb -0.23 -0.58 0.12 0.00 0.13 0.00 0.00 42.46 41.89 3ggx s ILE 64 CO 0.28 0.03 0.35 -0.70 -1.91 0.00 0.00 174.94 172.99 3ggx s GLU 65 N 1.06 2.52 -0.53 3.50 2.12 -0.47 -1.29 118.70 125.61 3ggx s GLU 65 Ca -0.07 -1.74 -0.18 0.00 0.36 0.00 0.00 54.97 53.34 3ggx s GLU 65 Cb -0.07 -3.94 0.08 0.00 0.26 0.00 0.00 34.13 30.46 3ggx s GLU 65 CO -0.09 -1.19 0.61 0.42 -0.54 0.00 0.00 175.26 174.47 3ggx s ILE 66 N 1.38 4.94 -1.31 -3.70 1.01 -0.67 -1.67 121.20 121.18 3ggx s ILE 66 Ca 0.05 -0.80 -0.06 0.00 0.00 0.00 0.00 60.65 59.85 3ggx s ILE 66 Cb -0.26 -4.33 0.01 0.00 0.01 0.00 0.00 42.46 37.88 3ggx s ILE 66 CO -0.00 -0.87 1.10 0.00 0.00 0.00 0.00 174.94 175.16 3ggx n GLY 68 N -1.67 1.99 3.40 0.00 0.00 -1.26 -4.99 105.19 102.64 3ggx n GLY 68 Ca -0.10 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.53 3ggx n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3ggx s HIS 69 N -2.94 3.20 0.25 1.61 4.02 -0.66 -5.08 115.29 115.68 3ggx s HIS 69 Ca 0.00 -0.80 -0.30 0.00 1.02 0.00 0.00 55.06 54.98 3ggx s HIS 69 Cb 0.00 -2.36 -0.10 0.00 -1.02 0.00 0.00 32.58 29.10 3ggx s HIS 69 CO 0.00 -0.55 1.51 0.15 1.02 0.00 0.00 174.74 176.87 3ggx s LYS 70 N 1.56 4.21 -0.04 1.40 1.02 -1.26 -1.67 119.74 124.97 3ggx s LYS 70 Ca 0.03 2.40 -0.06 0.00 0.02 0.00 0.00 55.97 58.36 3ggx s LYS 70 Cb -0.18 -3.09 0.01 0.00 -0.52 0.00 0.00 37.83 34.05 3ggx s LYS 70 CO 0.05 -0.52 0.14 0.00 -0.92 0.00 0.00 175.35 174.11 3ggx s ALA 71 N 0.21 -0.34 0.13 5.17 0.00 -0.41 -4.71 121.76 121.81 3ggx s ALA 71 Ca 0.63 0.24 0.09 0.00 0.00 0.00 0.00 51.96 52.91 3ggx s ALA 71 Cb -0.44 -0.14 -0.04 0.00 0.00 0.00 0.00 23.12 22.50 3ggx s ALA 71 CO 0.42 -0.11 -0.15 0.42 0.00 0.00 0.00 175.76 176.34 3ggx s ILE 72 N -0.36 2.96 -5.00 0.00 1.09 -1.26 -1.01 121.20 117.62 3ggx s ILE 72 Ca -0.04 -1.54 0.00 0.00 -1.10 0.00 0.00 60.65 57.97 3ggx s ILE 72 Cb -0.03 -2.39 0.00 0.00 -1.06 0.00 0.00 42.46 38.98 3ggx s ILE 72 CO 0.01 0.04 0.00 0.61 -0.10 0.00 0.00 174.94 175.50 3ggx n GLY 73 N 0.59 -0.65 3.72 6.18 0.00 -0.31 -4.86 105.19 109.85 3ggx n GLY 73 Ca -0.14 -1.32 -0.41 0.00 0.00 0.00 0.00 46.02 44.15 3ggx n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3ggx s THR 74 N -2.89 4.89 -0.04 2.61 2.01 -1.26 -0.51 115.64 120.45 3ggx s THR 74 Ca 0.00 1.83 0.02 0.00 0.31 0.00 0.00 61.69 63.86 3ggx s THR 74 Cb 0.00 -4.21 0.01 0.00 0.01 0.00 0.00 72.50 68.30 3ggx s THR 74 CO 0.00 0.22 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.35 3ggx s VAL 75 N 0.78 0.97 -0.17 3.82 1.01 -0.81 -4.41 120.40 121.59 3ggx s VAL 75 Ca 0.46 -0.42 -0.06 0.00 0.00 0.00 0.00 61.98 61.96 3ggx s VAL 75 Cb -0.20 -0.87 -0.04 0.00 0.00 0.00 0.00 36.38 35.27 3ggx s VAL 75 CO 0.25 0.30 0.02 -0.76 0.00 0.00 0.00 175.10 174.91 3ggx s LEU 76 N 0.42 3.58 -0.14 3.92 1.43 -0.54 -0.99 118.68 126.36 3ggx s LEU 76 Ca -0.08 -0.01 -0.05 0.00 -1.03 0.00 0.00 54.13 52.96 3ggx s LEU 76 Cb -0.12 -1.89 -0.04 0.00 0.03 0.00 0.00 46.19 44.17 3ggx s LEU 76 CO 0.02 0.17 0.04 -0.69 0.23 0.00 0.00 176.35 176.12 3ggx s VAL 77 N 0.37 4.58 0.14 -1.59 1.01 -0.15 0.17 120.40 124.94 3ggx s VAL 77 Ca 0.00 -0.12 -0.21 0.00 0.00 0.00 0.00 61.98 61.65 3ggx s VAL 77 Cb -0.13 -3.01 0.07 0.00 0.00 0.00 0.00 36.38 33.31 3ggx s VAL 77 CO 0.01 0.53 1.00 0.61 0.00 0.00 0.00 175.10 177.25 3ggx n GLY 78 N 2.94 0.58 2.75 4.51 0.00 -0.58 0.42 105.19 115.82 3ggx n GLY 78 Ca -0.18 -1.12 -0.42 0.00 0.00 0.00 0.00 46.02 44.30 3ggx n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3ggx n PRO 79 N -0.70 2.77 -3.58 1.61 -0.04 -1.26 -3.29 135.00 130.50 3ggx n PRO 79 Ca -0.01 -2.54 -0.34 0.00 -0.04 0.00 0.00 63.50 60.57 3ggx n PRO 79 Cb 0.54 -3.26 -0.05 0.00 -0.04 0.00 0.00 33.50 30.69 3ggx n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 3ggx s THR 80 N 3.31 5.09 -0.02 0.52 -1.32 -1.26 -4.99 115.64 116.98 3ggx s THR 80 Ca 0.48 0.39 0.26 0.00 -1.21 0.00 0.00 61.69 61.61 3ggx s THR 80 Cb 0.14 -3.64 0.29 0.00 -1.51 0.00 0.00 72.50 67.78 3ggx s THR 80 CO -0.08 0.23 1.79 1.55 -2.21 0.00 0.00 174.62 175.91 3ggx h PRO 81 N 3.51 0.00 -3.20 7.08 0.14 -1.98 -3.43 132.00 134.12 3ggx h PRO 81 Ca -0.48 0.00 -0.13 0.00 0.14 0.00 0.00 66.00 65.53 3ggx h PRO 81 Cb 1.19 0.00 -0.20 0.00 0.14 0.00 0.00 31.00 32.13 3ggx h PRO 81 CO 0.68 0.14 -0.35 0.14 0.14 0.00 0.00 178.00 178.75 3ggx s VAL 82 N -3.50 0.07 0.07 1.56 -7.23 -1.26 -5.07 120.40 105.03 3ggx s VAL 82 Ca 0.02 -0.56 -0.31 0.00 -1.81 0.00 0.00 61.98 59.33 3ggx s VAL 82 Cb 0.09 -0.57 -0.08 0.00 0.56 0.00 0.00 36.38 36.38 3ggx s VAL 82 CO 0.63 -0.31 1.59 0.20 -0.31 0.00 0.00 175.10 176.90 3ggx s ASN 83 N -1.38 6.65 -0.21 4.85 0.01 -1.26 -4.71 114.94 118.90 3ggx s ASN 83 Ca -0.14 2.43 -0.01 0.00 -0.71 0.00 0.00 52.86 54.43 3ggx s ASN 83 Cb -0.06 -2.57 0.01 0.00 0.41 0.00 0.00 41.25 39.05 3ggx s ASN 83 CO 0.03 -0.84 -0.12 -0.63 -1.51 0.00 0.00 177.10 174.03 3ggx s ILE 84 N 2.34 2.65 -0.41 0.60 1.01 0.84 -1.13 121.20 127.11 3ggx s ILE 84 Ca 0.71 -0.82 -0.25 0.00 0.00 0.00 0.00 60.65 60.29 3ggx s ILE 84 Cb -0.39 -2.21 0.02 0.00 0.01 0.00 0.00 42.46 39.90 3ggx s ILE 84 CO 0.31 0.42 0.90 -0.63 0.00 0.00 0.00 174.94 175.95 3ggx s ILE 85 N 1.36 4.55 0.63 2.92 -1.09 -0.85 -0.51 121.20 128.21 3ggx s ILE 85 Ca 0.04 0.93 0.00 0.00 -2.23 0.00 0.00 60.65 59.39 3ggx s ILE 85 Cb -0.14 -4.36 0.08 0.00 -1.58 0.00 0.00 42.46 36.45 3ggx s ILE 85 CO -0.08 -0.67 0.88 -0.83 -1.23 0.00 0.00 174.94 173.02 3ggx s GLY 86 N 2.06 1.79 0.44 6.18 0.00 -1.18 -1.53 107.32 115.08 3ggx s GLY 86 Ca 0.37 -1.49 0.21 0.00 0.00 0.00 0.00 44.72 43.80 3ggx s GLY 86 CO 0.22 -1.08 1.84 3.21 0.00 0.00 0.00 173.10 177.30 3ggx h ARG 87 N -0.22 0.31 0.00 2.90 3.08 -0.78 -0.74 114.38 118.93 3ggx h ARG 87 Ca -0.39 -0.02 0.00 0.00 0.07 0.00 0.00 59.98 59.64 3ggx h ARG 87 Cb 1.29 -0.07 0.00 0.00 0.08 0.00 0.00 29.97 31.27 3ggx h ARG 87 CO 0.47 0.20 0.00 -2.95 -1.07 0.00 0.00 179.97 176.63 3ggx h ASN 88 N 0.32 0.00 0.00 7.04 -1.07 -1.83 -0.88 115.58 119.16 3ggx h ASN 88 Ca 0.49 0.00 -0.32 0.00 0.07 0.00 0.00 56.30 56.54 3ggx h ASN 88 Cb 1.37 0.00 -0.06 0.00 -2.07 0.00 0.00 38.32 37.57 3ggx h ASN 88 CO -0.16 0.00 -2.20 0.18 0.07 0.00 0.00 177.43 175.32 3ggx n LEU 89 N -2.87 2.48 -0.36 6.14 4.77 -0.36 -4.49 117.00 122.31 3ggx n LEU 89 Ca -0.01 -0.10 0.00 0.00 -0.03 0.00 0.00 56.01 55.87 3ggx n LEU 89 Cb 0.13 -0.55 0.16 0.00 -2.33 0.00 0.00 43.42 40.83 3ggx n LEU 89 CO 0.20 0.78 1.28 -0.07 -1.33 0.00 0.00 177.39 178.25 3ggx h LEU 90 N 0.00 1.07 -1.86 2.23 3.38 -0.51 1.07 115.31 120.69 3ggx h LEU 90 Ca -0.47 -0.01 0.02 0.00 0.09 0.00 0.00 57.88 57.51 3ggx h LEU 90 Cb 1.78 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 42.28 3ggx h LEU 90 CO -0.06 0.74 0.13 0.71 0.09 0.00 0.00 178.44 180.05 3ggx h THR 91 N 1.25 1.00 0.00 0.22 1.35 -1.44 -1.39 112.91 113.91 3ggx h THR 91 Ca 0.39 -0.06 -0.01 0.00 -0.55 0.00 0.00 66.41 66.17 3ggx h THR 91 Cb -0.01 0.80 -0.00 0.00 -1.73 0.00 0.00 68.15 67.22 3ggx h THR 91 CO -0.12 0.03 -0.06 1.56 -0.25 0.00 0.00 175.52 176.69 3ggx h GLN 92 N 0.18 0.00 -0.56 4.72 1.08 0.97 -1.30 115.11 120.21 3ggx h GLN 92 Ca 0.08 0.00 -0.12 0.00 -1.45 0.00 0.00 58.65 57.16 3ggx h GLN 92 Cb 0.09 0.00 -0.07 0.00 -0.05 0.00 0.00 27.48 27.45 3ggx h GLN 92 CO -0.01 0.06 0.12 0.44 -0.95 0.00 0.00 178.83 178.49 3ggx n ILE 93 N -3.14 2.73 -2.06 2.54 -5.35 -0.79 -4.86 119.36 108.44 3ggx n ILE 93 Ca 0.02 -1.75 -0.17 0.00 -0.27 0.00 0.00 62.75 60.58 3ggx n ILE 93 Cb 0.45 -0.32 -0.03 0.00 -1.74 0.00 0.00 39.64 38.00 3ggx n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3ggx n GLY 94 N -0.16 0.30 3.76 3.28 0.00 -0.49 -4.93 105.19 106.94 3ggx n GLY 94 Ca 0.33 -0.19 -0.40 0.00 0.00 0.00 0.00 46.02 45.76 3ggx n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ggx s THR 96 N -1.12 0.24 0.04 0.00 -4.23 -1.26 -4.64 115.64 104.66 3ggx s THR 96 Ca 0.45 -1.86 -0.13 0.00 -1.18 0.00 0.00 61.69 58.96 3ggx s THR 96 Cb -0.32 -1.74 -0.06 0.00 1.34 0.00 0.00 72.50 71.72 3ggx s THR 96 CO 0.41 -0.78 0.41 -0.76 -0.54 0.00 0.00 174.62 173.36 3ggx s LEU 97 N -2.99 4.42 -0.13 4.79 1.43 -1.26 -5.08 118.68 119.87 3ggx s LEU 97 Ca 0.14 0.90 -0.06 0.00 -1.03 0.00 0.00 54.13 54.09 3ggx s LEU 97 Cb 0.08 -2.78 0.06 0.00 0.03 0.00 0.00 46.19 43.57 3ggx s LEU 97 CO -0.05 0.25 0.28 0.20 0.23 0.00 0.00 176.35 177.26 3ggx s ASN 98 N -1.38 -0.03 0.00 2.29 0.01 -1.26 -5.29 114.94 109.28 3ggx s ASN 98 Ca 0.28 0.61 0.00 0.00 -0.71 0.00 0.00 52.86 53.04 3ggx s ASN 98 Cb -0.15 0.61 0.00 0.00 0.41 0.00 0.00 41.25 42.12 3ggx s ASN 98 CO 0.15 -0.20 0.00 2.22 -1.51 0.00 0.00 177.10 177.76