#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 0.78 -0.24 0.54 0.74 -1.26 -5.09 119.66 115.13 3ggx s GLN 2 Ca 0.00 -1.09 -0.10 0.00 0.05 0.00 0.00 55.36 54.22 3ggx s GLN 2 Cb 0.00 -2.09 -0.05 0.00 1.10 0.00 0.00 33.01 31.97 3ggx s GLN 2 CO 0.00 -0.96 0.15 0.42 -0.55 0.00 0.00 175.29 174.35 3ggx s ILE 3 N 1.58 5.20 0.85 -2.34 1.01 -1.26 -5.09 121.20 121.15 3ggx s ILE 3 Ca 0.09 0.13 -0.12 0.00 0.00 0.00 0.00 60.65 60.74 3ggx s ILE 3 Cb -0.17 -3.43 0.11 0.00 0.01 0.00 0.00 42.46 38.97 3ggx s ILE 3 CO -0.23 0.33 1.17 0.42 0.00 0.00 0.00 174.94 176.64 3ggx s THR 4 N 1.20 2.00 -0.05 2.92 -4.23 -1.26 -5.03 115.64 111.19 3ggx s THR 4 Ca 0.07 0.00 0.08 0.00 -1.18 0.00 0.00 61.69 60.66 3ggx s THR 4 Cb -0.14 -2.91 0.12 0.00 1.34 0.00 0.00 72.50 70.91 3ggx s THR 4 CO 0.05 0.00 1.02 0.18 -0.54 0.00 0.00 174.62 175.34 3ggx n LEU 5 N -3.50 1.86 -0.29 4.79 4.77 -1.26 -4.59 117.00 118.79 3ggx n LEU 5 Ca 0.08 -2.22 -0.01 0.00 -0.03 0.00 0.00 56.01 53.83 3ggx n LEU 5 Cb 0.60 -0.17 0.18 0.00 -2.33 0.00 0.00 43.42 41.70 3ggx n LEU 5 CO 0.57 0.53 1.26 -0.50 -1.33 0.00 0.00 177.39 177.91 3ggx h TRP 6 N 0.00 1.09 -2.15 -1.77 4.06 -2.06 -3.43 115.95 111.70 3ggx h TRP 6 Ca 0.00 0.02 -0.45 0.00 2.06 0.00 0.00 58.89 60.52 3ggx h TRP 6 Cb 0.80 -0.37 0.00 0.00 -1.00 0.00 0.00 29.16 28.60 3ggx h TRP 6 CO 0.01 0.70 -0.33 -0.65 -3.56 0.00 0.00 178.44 174.60 3ggx s GLN 7 N -5.95 3.27 0.46 0.49 1.11 -1.26 -5.08 119.66 112.70 3ggx s GLN 7 Ca -0.12 -0.79 -0.23 0.00 0.01 0.00 0.00 55.36 54.23 3ggx s GLN 7 Cb 0.18 -2.80 -0.07 0.00 -1.01 0.00 0.00 33.01 29.30 3ggx s GLN 7 CO 0.80 0.17 1.18 1.03 0.01 0.00 0.00 175.29 178.47 3ggx s ARG 8 N -4.16 3.72 -1.43 2.91 0.52 -1.26 -4.89 118.95 114.36 3ggx s ARG 8 Ca 0.41 1.80 -0.10 0.00 -0.52 0.00 0.00 55.73 57.32 3ggx s ARG 8 Cb -0.09 -2.40 0.05 0.00 0.52 0.00 0.00 34.95 33.03 3ggx s ARG 8 CO 0.32 -0.59 2.36 -0.35 0.02 0.00 0.00 175.30 177.06 3ggx n PRO 9 N -0.52 3.60 -2.74 3.54 -0.04 -1.26 -4.94 135.00 132.65 3ggx n PRO 9 Ca 0.07 -2.90 -0.41 0.00 -0.04 0.00 0.00 63.50 60.23 3ggx n PRO 9 Cb 0.48 -2.95 -0.05 0.00 -0.04 0.00 0.00 33.50 30.95 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 0.26 4.52 0.18 1.53 1.43 -1.26 -0.81 118.68 124.52 3ggx s LEU 10 Ca 0.52 1.81 -0.15 0.00 -1.03 0.00 0.00 54.13 55.28 3ggx s LEU 10 Cb 0.15 -3.58 0.02 0.00 0.03 0.00 0.00 46.19 42.80 3ggx s LEU 10 CO -0.06 -0.04 0.45 0.68 0.23 0.00 0.00 176.35 177.62 3ggx s VAL 11 N -0.15 0.04 -0.09 -1.59 -7.23 -0.29 -4.93 120.40 106.16 3ggx s VAL 11 Ca 0.46 -0.93 -0.18 0.00 -1.81 0.00 0.00 61.98 59.52 3ggx s VAL 11 Cb -0.24 -1.63 -0.05 0.00 0.56 0.00 0.00 36.38 35.03 3ggx s VAL 11 CO 0.30 -0.18 0.47 -0.89 -0.31 0.00 0.00 175.10 174.49 3ggx s THR 12 N -3.89 5.14 0.36 5.32 2.01 -1.26 -0.63 115.64 122.69 3ggx s THR 12 Ca 0.11 0.94 0.09 0.00 0.31 0.00 0.00 61.69 63.14 3ggx s THR 12 Cb 0.00 -3.80 -0.07 0.00 0.01 0.00 0.00 72.50 68.65 3ggx s THR 12 CO -0.03 0.38 -0.04 0.27 -0.69 0.00 0.00 174.62 174.52 3ggx s ILE 13 N 0.23 2.23 -0.10 1.82 -4.36 0.94 -2.75 121.20 119.21 3ggx s ILE 13 Ca 0.25 -2.10 0.01 0.00 -0.26 0.00 0.00 60.65 58.56 3ggx s ILE 13 Cb -0.16 -2.78 0.02 0.00 1.25 0.00 0.00 42.46 40.80 3ggx s ILE 13 CO 0.11 -0.14 -0.11 -0.75 0.24 0.00 0.00 174.94 174.29 3ggx s LYS 14 N -3.66 1.81 -0.04 0.37 2.20 -0.73 -1.11 119.74 118.58 3ggx s LYS 14 Ca 0.34 -0.40 -0.02 0.00 -0.36 0.00 0.00 55.97 55.53 3ggx s LYS 14 Cb 0.04 -1.66 0.02 0.00 -1.51 0.00 0.00 37.83 34.73 3ggx s LYS 14 CO 0.18 -0.14 0.08 -1.50 -0.36 0.00 0.00 175.35 173.61 3ggx s ILE 15 N 1.23 -0.03 -1.55 5.43 2.07 -0.12 -1.57 121.20 126.65 3ggx s ILE 15 Ca -0.03 0.12 -0.02 0.00 -1.41 0.00 0.00 60.65 59.31 3ggx s ILE 15 Cb -0.14 -0.14 0.00 0.00 0.13 0.00 0.00 42.46 42.32 3ggx s ILE 15 CO -0.04 0.05 0.26 0.61 -1.91 0.00 0.00 174.94 173.91 3ggx n GLY 16 N 3.76 -0.42 2.74 1.50 0.00 -1.26 -0.05 105.19 111.45 3ggx n GLY 16 Ca -0.22 -0.02 0.00 0.00 0.00 0.00 0.00 46.02 45.79 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 -1.22 0.53 3.67 -0.02 0.00 -1.26 -5.02 105.19 101.87 3ggx n GLY 17 Ca -0.17 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.54 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 -0.43 2.57 0.04 1.61 -0.21 0.92 -5.08 119.66 119.08 3ggx s GLN 18 Ca 0.00 -0.79 -0.22 0.00 0.02 0.00 0.00 55.36 54.37 3ggx s GLN 18 Cb 0.00 -2.55 -0.06 0.00 1.00 0.00 0.00 33.01 31.40 3ggx s GLN 18 CO 0.00 0.56 0.66 -0.51 -2.12 0.00 0.00 175.29 173.88 3ggx s LEU 19 N -2.06 4.47 0.05 2.90 1.43 -1.26 -0.95 118.68 123.26 3ggx s LEU 19 Ca 0.23 1.31 -0.04 0.00 -1.03 0.00 0.00 54.13 54.61 3ggx s LEU 19 Cb -0.12 -3.04 -0.02 0.00 0.03 0.00 0.00 46.19 43.04 3ggx s LEU 19 CO 0.15 0.12 0.06 -0.54 0.23 0.00 0.00 176.35 176.37 3ggx s LYS 20 N -0.43 0.61 0.01 1.70 1.02 -0.27 -4.96 119.74 117.41 3ggx s LYS 20 Ca 0.33 -0.93 -0.12 0.00 0.02 0.00 0.00 55.97 55.28 3ggx s LYS 20 Cb -0.20 0.23 -0.05 0.00 -0.52 0.00 0.00 37.83 37.29 3ggx s LYS 20 CO 0.20 -0.14 0.36 -2.00 -0.92 0.00 0.00 175.35 172.85 3ggx s GLU 21 N -3.13 3.78 -0.01 1.68 2.12 -1.26 -0.04 118.70 121.85 3ggx s GLU 21 Ca -0.01 0.24 -0.13 0.00 0.36 0.00 0.00 54.97 55.43 3ggx s GLU 21 Cb 0.02 -3.14 0.02 0.00 0.26 0.00 0.00 34.13 31.28 3ggx s GLU 21 CO -0.07 0.66 0.27 0.00 -0.54 0.00 0.00 175.26 175.58 3ggx s ALA 22 N -1.18 -0.67 -0.09 6.30 0.00 0.20 -4.44 121.76 121.89 3ggx s ALA 22 Ca 0.25 0.19 -0.26 0.00 0.00 0.00 0.00 51.96 52.14 3ggx s ALA 22 Cb -0.15 0.10 -0.03 0.00 0.00 0.00 0.00 23.12 23.05 3ggx s ALA 22 CO 0.14 -0.26 0.82 -1.17 0.00 0.00 0.00 175.76 175.29 3ggx s LEU 23 N -1.40 4.28 -0.33 0.00 2.96 0.65 -1.13 118.68 123.70 3ggx s LEU 23 Ca -0.13 1.31 -0.24 0.00 -0.22 0.00 0.00 54.13 54.85 3ggx s LEU 23 Cb -0.05 -3.27 0.00 0.00 0.50 0.00 0.00 46.19 43.37 3ggx s LEU 23 CO 0.03 -0.26 0.81 -0.76 -1.32 0.00 0.00 176.35 174.84 3ggx s LEU 24 N 1.37 4.09 -0.55 -0.68 1.43 0.00 -1.28 118.68 123.06 3ggx s LEU 24 Ca 0.42 0.59 0.04 0.00 -1.03 0.00 0.00 54.13 54.15 3ggx s LEU 24 Cb -0.18 -3.09 0.14 0.00 0.03 0.00 0.00 46.19 43.09 3ggx s LEU 24 CO 0.18 -0.67 0.30 -0.62 0.23 0.00 0.00 176.35 175.78 3ggx s ASP 25 N 1.70 4.40 0.02 2.29 2.15 0.16 -4.82 116.67 122.56 3ggx s ASP 25 Ca 0.33 -3.17 0.03 0.00 0.43 0.00 0.00 52.55 50.17 3ggx s ASP 25 Cb -0.14 -1.63 0.14 0.00 -0.30 0.00 0.00 42.92 41.00 3ggx s ASP 25 CO 0.14 -0.20 1.09 0.35 -0.17 0.00 0.00 175.17 176.38 3ggx n THR 26 N 2.90 1.83 1.58 1.71 -2.24 -1.26 -0.64 114.28 118.16 3ggx n THR 26 Ca 0.08 0.49 0.12 0.00 -2.27 0.00 0.00 64.05 62.47 3ggx n THR 26 Cb 0.33 -1.46 0.54 0.00 -2.10 0.00 0.00 70.33 67.63 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 -1.32 -0.25 3.11 3.38 0.00 -1.26 -4.84 105.19 103.99 3ggx n GLY 27 Ca 0.00 -0.33 -0.29 0.00 0.00 0.00 0.00 46.02 45.40 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 -1.92 1.78 0.20 4.61 0.00 0.19 -5.00 121.76 121.61 3ggx s ALA 28 Ca 0.35 -0.76 -0.08 0.00 0.00 0.00 0.00 51.96 51.48 3ggx s ALA 28 Cb 0.18 -0.78 0.11 0.00 0.00 0.00 0.00 23.12 22.64 3ggx s ALA 28 CO 0.29 0.08 1.69 -0.44 0.00 0.00 0.00 175.76 177.38 3ggx h ASP 29 N 7.09 1.05 -2.69 0.00 5.19 -1.89 0.27 116.42 125.46 3ggx h ASP 29 Ca -0.28 -0.26 -0.59 0.00 -0.62 0.00 0.00 57.03 55.29 3ggx h ASP 29 Cb 1.20 -0.28 -0.11 0.00 0.18 0.00 0.00 39.33 40.32 3ggx h ASP 29 CO 0.49 1.05 -0.65 -1.81 -3.12 0.00 0.00 179.24 175.20 3ggx s ASP 30 N -6.52 4.72 -0.26 6.45 1.01 -1.26 -3.02 116.67 117.79 3ggx s ASP 30 Ca -0.12 -0.46 -0.22 0.00 0.71 0.00 0.00 52.55 52.46 3ggx s ASP 30 Cb 0.14 -0.97 -0.01 0.00 1.01 0.00 0.00 42.92 43.09 3ggx s ASP 30 CO 0.85 0.06 0.71 -0.89 0.21 0.00 0.00 175.17 176.11 3ggx s THR 31 N -1.89 4.91 -0.12 -1.27 2.01 -1.26 -3.20 115.64 114.82 3ggx s THR 31 Ca 0.28 1.25 0.01 0.00 0.31 0.00 0.00 61.69 63.54 3ggx s THR 31 Cb -0.08 -4.02 0.02 0.00 0.01 0.00 0.00 72.50 68.43 3ggx s THR 31 CO 0.19 -0.05 -0.12 0.54 -0.69 0.00 0.00 174.62 174.49 3ggx s VAL 32 N 2.67 1.36 0.11 3.82 0.11 0.81 0.33 120.40 129.62 3ggx s VAL 32 Ca 0.29 -0.52 0.08 0.00 -2.93 0.00 0.00 61.98 58.90 3ggx s VAL 32 Cb -0.15 -1.28 -0.04 0.00 -1.53 0.00 0.00 36.38 33.38 3ggx s VAL 32 CO 0.09 0.42 -0.12 -0.76 -3.33 0.00 0.00 175.10 171.40 3ggx s LEU 33 N 1.33 2.96 0.95 2.54 1.43 0.38 -0.24 118.68 128.03 3ggx s LEU 33 Ca -0.00 -0.44 -0.12 0.00 -1.03 0.00 0.00 54.13 52.54 3ggx s LEU 33 Cb -0.14 -1.76 0.16 0.00 0.03 0.00 0.00 46.19 44.49 3ggx s LEU 33 CO -0.06 0.17 1.09 -1.61 0.23 0.00 0.00 176.35 176.17 3ggx s GLU 34 N -2.23 0.78 -0.31 1.70 2.02 -1.26 -2.21 118.70 117.19 3ggx s GLU 34 Ca 0.21 0.79 -0.43 0.00 0.02 0.00 0.00 54.97 55.56 3ggx s GLU 34 Cb -0.11 -1.76 -0.18 0.00 0.10 0.00 0.00 34.13 32.18 3ggx s GLU 34 CO 0.13 -2.56 1.57 0.39 0.02 0.00 0.00 175.26 174.81 3ggx n GLU 35 N -4.10 0.53 -3.83 1.61 -0.58 -1.25 -4.64 120.64 108.39 3ggx n GLU 35 Ca 0.06 0.19 -0.06 0.00 -0.42 0.00 0.00 57.16 56.94 3ggx n GLU 35 Cb 0.55 -1.78 -0.01 0.00 -0.57 0.00 0.00 31.44 29.64 3ggx n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3ggx s MET 36 N 2.62 1.65 -0.10 3.49 0.23 -1.26 -5.09 119.30 120.85 3ggx s MET 36 Ca 0.99 -0.95 -0.02 0.00 -1.03 0.00 0.00 55.69 54.69 3ggx s MET 36 Cb -1.26 0.54 -0.03 0.00 -1.53 0.00 0.00 34.83 32.55 3ggx s MET 36 CO 0.70 -0.76 -0.01 -1.12 -2.03 0.00 0.00 175.02 171.79 3ggx s SER 37 N -2.97 5.10 0.16 -1.18 0.01 -1.26 -5.10 113.70 108.46 3ggx s SER 37 Ca 0.12 0.08 -0.05 0.00 1.31 0.00 0.00 55.95 57.42 3ggx s SER 37 Cb -0.04 -1.48 -0.03 0.00 0.21 0.00 0.00 66.02 64.68 3ggx s SER 37 CO 0.06 0.34 0.18 -0.76 0.41 0.00 0.00 173.24 173.47 3ggx s LEU 38 N -0.66 1.27 0.63 2.44 1.43 -1.26 -4.97 118.68 117.57 3ggx s LEU 38 Ca 0.10 -1.09 -0.02 0.00 -1.03 0.00 0.00 54.13 52.09 3ggx s LEU 38 Cb -0.12 0.74 0.05 0.00 0.03 0.00 0.00 46.19 46.90 3ggx s LEU 38 CO 0.02 -0.84 0.90 -2.16 0.23 0.00 0.00 176.35 174.50 3ggx s PRO 39 N -4.03 2.33 0.25 1.29 0.04 -1.26 -5.01 135.00 128.61 3ggx s PRO 39 Ca 0.24 -0.57 0.00 0.00 0.04 0.00 0.00 61.00 60.71 3ggx s PRO 39 Cb 0.05 -2.34 0.00 0.00 0.04 0.00 0.00 34.50 32.26 3ggx s PRO 39 CO 0.03 -1.00 0.00 0.41 0.04 0.00 0.00 177.00 176.49 3ggx n GLY 40 N -2.63 -2.24 3.96 0.56 0.00 -1.26 -4.95 105.19 98.63 3ggx n GLY 40 Ca 0.08 -1.52 -0.22 0.00 0.00 0.00 0.00 46.02 44.36 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 -0.75 3.09 0.00 1.61 0.52 -1.26 -5.12 118.95 117.04 3ggx s ARG 41 Ca 0.00 -0.54 0.00 0.00 -0.52 0.00 0.00 55.73 54.67 3ggx s ARG 41 Cb 0.00 -2.59 -0.00 0.00 0.52 0.00 0.00 34.95 32.87 3ggx s ARG 41 CO 0.00 -0.21 -0.02 1.67 0.02 0.00 0.00 175.30 176.76 3ggx s TRP 42 N -2.50 0.15 0.24 -0.53 1.48 -1.26 -4.62 118.94 111.89 3ggx s TRP 42 Ca 0.48 -0.07 0.02 0.00 -1.06 0.00 0.00 56.10 55.47 3ggx s TRP 42 Cb -0.10 -0.10 -0.03 0.00 -1.16 0.00 0.00 33.47 32.08 3ggx s TRP 42 CO 0.37 -0.02 0.39 0.15 -4.06 0.00 0.00 176.95 173.79 3ggx s LYS 43 N -0.16 3.47 0.18 3.25 1.02 -0.64 -4.79 119.74 122.07 3ggx s LYS 43 Ca -0.01 -0.54 -0.30 0.00 0.02 0.00 0.00 55.97 55.15 3ggx s LYS 43 Cb -0.01 -2.84 -0.07 0.00 -0.52 0.00 0.00 37.83 34.38 3ggx s LYS 43 CO -0.00 0.38 1.01 -1.25 -0.92 0.00 0.00 175.35 174.57 3ggx s PRO 44 N -3.75 4.70 0.21 -1.68 0.04 -1.26 -0.77 135.00 132.48 3ggx s PRO 44 Ca 0.36 1.58 0.01 0.00 0.04 0.00 0.00 61.00 62.99 3ggx s PRO 44 Cb -0.10 -3.30 -0.05 0.00 0.04 0.00 0.00 34.50 31.09 3ggx s PRO 44 CO 0.30 0.25 0.06 0.21 0.04 0.00 0.00 177.00 177.87 3ggx s LYS 45 N -0.54 1.22 -0.08 4.56 2.20 -0.42 -4.89 119.74 121.79 3ggx s LYS 45 Ca 0.46 -1.63 -0.01 0.00 -0.36 0.00 0.00 55.97 54.43 3ggx s LYS 45 Cb -0.27 -0.13 0.03 0.00 -1.51 0.00 0.00 37.83 35.95 3ggx s LYS 45 CO 0.33 -0.25 -0.04 1.41 -0.36 0.00 0.00 175.35 176.44 3ggx s MET 46 N -4.01 1.04 0.16 4.03 -2.45 -1.26 -0.87 119.30 115.93 3ggx s MET 46 Ca 0.32 -0.08 0.10 0.00 -1.25 0.00 0.00 55.69 54.78 3ggx s MET 46 Cb 0.07 -1.21 -0.04 0.00 1.25 0.00 0.00 34.83 34.90 3ggx s MET 46 CO 0.09 -0.25 -0.21 0.96 1.05 0.00 0.00 175.02 176.66 3ggx s ILE 47 N 1.68 2.56 -0.11 10.11 -4.36 -0.61 -4.95 121.20 125.52 3ggx s ILE 47 Ca 0.02 -1.80 0.03 0.00 -0.26 0.00 0.00 60.65 58.64 3ggx s ILE 47 Cb -0.13 -2.20 -0.00 0.00 1.25 0.00 0.00 42.46 41.38 3ggx s ILE 47 CO -0.05 -0.02 -0.21 -0.83 0.24 0.00 0.00 174.94 174.07 3ggx s GLY 48 N -2.43 1.39 0.48 6.27 0.00 -1.26 -1.13 107.32 110.64 3ggx s GLY 48 Ca 0.19 -0.97 0.02 0.00 0.00 0.00 0.00 44.72 43.96 3ggx s GLY 48 CO 0.10 -0.24 0.02 -0.32 0.00 0.00 0.00 173.10 172.65 3ggx s GLY 49 N 0.42 2.89 0.13 0.20 0.00 0.12 -4.96 107.32 106.13 3ggx s GLY 49 Ca -0.15 -0.78 -0.32 0.00 0.00 0.00 0.00 44.72 43.46 3ggx s GLY 49 CO 0.07 -2.14 1.76 1.39 0.00 0.00 0.00 173.10 174.18 3ggx n ILE 50 N -1.17 0.22 0.00 0.90 5.41 -1.26 -0.54 119.36 122.92 3ggx n ILE 50 Ca -0.15 -0.04 0.00 0.00 1.00 0.00 0.00 62.75 63.56 3ggx n ILE 50 Cb 0.67 -1.93 0.00 0.00 -0.71 0.00 0.00 39.64 37.67 3ggx n ILE 50 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 3ggx n GLY 51 N 4.00 3.13 0.00 7.39 0.00 -1.26 -5.02 105.19 113.43 3ggx n GLY 51 Ca 0.18 -0.95 0.00 0.00 0.00 0.00 0.00 46.02 45.25 3ggx n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3ggx n GLY 52 N 0.00 0.32 3.85 -0.02 0.00 0.30 -5.12 105.19 104.51 3ggx n GLY 52 Ca 0.00 -1.56 -0.37 0.00 0.00 0.00 0.00 46.02 44.09 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 -2.96 3.53 0.23 1.61 0.40 -1.26 -0.70 117.98 118.83 3ggx s PHE 53 Ca 0.00 0.47 0.06 0.00 -0.60 0.00 0.00 56.93 56.87 3ggx s PHE 53 Cb 0.00 -1.91 -0.05 0.00 0.51 0.00 0.00 43.02 41.56 3ggx s PHE 53 CO 0.00 0.70 -0.09 0.96 0.70 0.00 0.00 175.22 177.49 3ggx s ILE 54 N -1.01 1.53 -0.18 0.64 -4.36 -0.29 -4.97 121.20 112.56 3ggx s ILE 54 Ca 0.15 -2.14 -0.09 0.00 -0.26 0.00 0.00 60.65 58.31 3ggx s ILE 54 Cb -0.12 -2.21 -0.05 0.00 1.25 0.00 0.00 42.46 41.33 3ggx s ILE 54 CO 0.04 -0.47 0.12 -0.75 0.24 0.00 0.00 174.94 174.12 3ggx s LYS 55 N -3.72 4.02 0.09 0.37 2.20 -1.26 -1.57 119.74 119.86 3ggx s LYS 55 Ca 0.25 -0.22 0.02 0.00 -0.36 0.00 0.00 55.97 55.66 3ggx s LYS 55 Cb 0.02 -3.35 -0.04 0.00 -1.51 0.00 0.00 37.83 32.96 3ggx s LYS 55 CO 0.08 0.38 -0.07 0.14 -0.36 0.00 0.00 175.35 175.52 3ggx s VAL 56 N 0.11 0.69 0.03 4.02 -7.23 -0.05 -4.68 120.40 113.28 3ggx s VAL 56 Ca 0.09 -1.70 -0.23 0.00 -1.81 0.00 0.00 61.98 58.32 3ggx s VAL 56 Cb -0.11 -1.40 -0.05 0.00 0.56 0.00 0.00 36.38 35.38 3ggx s VAL 56 CO -0.01 -0.72 0.70 -0.13 -0.31 0.00 0.00 175.10 174.63 3ggx s ARG 57 N -3.19 4.43 -0.24 4.82 0.52 0.66 -1.30 118.95 124.65 3ggx s ARG 57 Ca 0.06 0.94 -0.08 0.00 -0.52 0.00 0.00 55.73 56.13 3ggx s ARG 57 Cb 0.01 -3.35 -0.04 0.00 0.52 0.00 0.00 34.95 32.09 3ggx s ARG 57 CO -0.03 0.32 0.09 -1.14 0.02 0.00 0.00 175.30 174.56 3ggx s GLN 58 N -0.13 3.80 -0.11 3.54 0.74 0.05 -0.59 119.66 126.97 3ggx s GLN 58 Ca 0.36 -0.41 0.01 0.00 0.05 0.00 0.00 55.36 55.37 3ggx s GLN 58 Cb -0.20 -3.36 -0.02 0.00 1.10 0.00 0.00 33.01 30.54 3ggx s GLN 58 CO 0.21 -0.07 -0.15 0.71 -0.55 0.00 0.00 175.29 175.44 3ggx s TYR 59 N 1.32 2.74 0.46 1.67 1.51 -0.79 -1.62 117.35 122.64 3ggx s TYR 59 Ca 0.05 -0.60 0.08 0.00 -1.01 0.00 0.00 57.07 55.59 3ggx s TYR 59 Cb -0.15 -1.77 0.03 0.00 -0.11 0.00 0.00 41.96 39.96 3ggx s TYR 59 CO 0.04 -0.16 0.63 -0.51 -1.11 0.00 0.00 175.55 174.45 3ggx s ASP 60 N 0.10 5.50 -1.65 2.29 1.01 -1.26 -1.79 116.67 120.87 3ggx s ASP 60 Ca -0.07 -0.47 -0.12 0.00 0.71 0.00 0.00 52.55 52.60 3ggx s ASP 60 Cb -0.15 -0.48 0.11 0.00 1.01 0.00 0.00 42.92 43.41 3ggx s ASP 60 CO 0.05 -0.92 0.49 0.00 0.21 0.00 0.00 175.17 175.00 3ggx n GLN 61 N -1.98 -2.11 -3.82 8.23 6.02 -1.17 -4.86 117.38 117.69 3ggx n GLN 61 Ca 0.10 0.26 -0.34 0.00 -0.01 0.00 0.00 57.00 57.01 3ggx n GLN 61 Cb 0.60 -4.56 -0.05 0.00 1.02 0.00 0.00 30.24 27.25 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 -3.66 5.35 -0.18 5.09 -1.09 0.15 -4.75 121.20 122.11 3ggx s ILE 62 Ca 0.45 -0.01 -0.06 0.00 -2.23 0.00 0.00 60.65 58.80 3ggx s ILE 62 Cb -0.25 -3.57 -0.04 0.00 -1.58 0.00 0.00 42.46 37.03 3ggx s ILE 62 CO 0.96 0.30 0.03 -0.22 -1.23 0.00 0.00 174.94 174.78 3ggx s LEU 63 N -1.96 3.59 -0.03 2.97 2.96 -1.26 -0.15 118.68 124.80 3ggx s LEU 63 Ca 0.29 -0.01 0.03 0.00 -0.22 0.00 0.00 54.13 54.22 3ggx s LEU 63 Cb -0.13 -1.90 -0.00 0.00 0.50 0.00 0.00 46.19 44.66 3ggx s LEU 63 CO 0.19 0.16 -0.12 -0.63 -1.32 0.00 0.00 176.35 174.62 3ggx s ILE 64 N 0.44 1.04 -0.56 6.68 1.01 0.59 -4.44 121.20 125.96 3ggx s ILE 64 Ca 0.01 -0.51 -0.09 0.00 0.00 0.00 0.00 60.65 60.06 3ggx s ILE 64 Cb -0.13 -0.90 0.15 0.00 0.01 0.00 0.00 42.46 41.58 3ggx s ILE 64 CO 0.01 0.31 0.44 -0.70 0.00 0.00 0.00 174.94 175.00 3ggx s GLU 65 N 0.08 2.68 -0.18 2.79 2.56 -0.61 -0.49 118.70 125.52 3ggx s GLU 65 Ca -0.02 -2.05 -0.20 0.00 0.00 0.00 0.00 54.97 52.69 3ggx s GLU 65 Cb -0.09 -3.96 -0.03 0.00 2.00 0.00 0.00 34.13 32.05 3ggx s GLU 65 CO 0.01 -1.21 0.59 0.42 -0.56 0.00 0.00 175.26 174.52 3ggx s ILE 66 N 0.85 5.06 0.00 -3.70 1.01 0.09 -1.78 121.20 122.72 3ggx s ILE 66 Ca 0.10 1.13 0.00 0.00 0.00 0.00 0.00 60.65 61.88 3ggx s ILE 66 Cb -0.22 -3.92 0.00 0.00 0.01 0.00 0.00 42.46 38.33 3ggx s ILE 66 CO -0.03 0.15 0.00 0.00 0.00 0.00 0.00 174.94 175.06 3ggx n GLY 68 N -0.83 2.28 3.80 0.00 0.00 -1.26 -5.00 105.19 104.18 3ggx n GLY 68 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 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 -3.27 3.58 -0.04 1.61 4.02 0.32 -5.06 115.29 116.45 3ggx s HIS 69 Ca 0.00 0.71 -0.18 0.00 1.02 0.00 0.00 55.06 56.61 3ggx s HIS 69 Cb 0.00 -2.24 -0.05 0.00 -1.02 0.00 0.00 32.58 29.27 3ggx s HIS 69 CO 0.00 0.48 0.49 0.15 1.02 0.00 0.00 174.74 176.88 3ggx s LYS 70 N -0.36 4.20 0.10 1.40 1.02 -1.26 -0.73 119.74 124.10 3ggx s LYS 70 Ca 0.18 0.53 0.07 0.00 0.02 0.00 0.00 55.97 56.78 3ggx s LYS 70 Cb -0.14 -3.33 -0.03 0.00 -0.52 0.00 0.00 37.83 33.81 3ggx s LYS 70 CO 0.07 0.42 -0.18 0.00 -0.92 0.00 0.00 175.35 174.73 3ggx s ALA 71 N -0.26 1.59 -0.07 5.17 0.00 0.36 -4.73 121.76 123.82 3ggx s ALA 71 Ca 0.27 -1.18 0.01 0.00 0.00 0.00 0.00 51.96 51.06 3ggx s ALA 71 Cb -0.17 -0.19 0.02 0.00 0.00 0.00 0.00 23.12 22.79 3ggx s ALA 71 CO 0.14 0.28 -0.09 0.42 0.00 0.00 0.00 175.76 176.50 3ggx s ILE 72 N -1.29 0.97 0.00 0.00 1.01 -1.26 -0.30 121.20 120.32 3ggx s ILE 72 Ca 0.04 -0.34 0.00 0.00 0.00 0.00 0.00 60.65 60.35 3ggx s ILE 72 Cb -0.10 -0.93 0.00 0.00 0.01 0.00 0.00 42.46 41.44 3ggx s ILE 72 CO 0.04 0.33 0.00 0.61 0.00 0.00 0.00 174.94 175.92 3ggx n GLY 73 N 4.21 0.93 3.68 6.18 0.00 0.79 -4.88 105.19 116.10 3ggx n GLY 73 Ca -0.20 -0.78 -0.42 0.00 0.00 0.00 0.00 46.02 44.62 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 -2.24 4.87 0.11 2.61 2.01 -1.26 -0.68 115.64 121.06 3ggx s THR 74 Ca 0.00 1.74 0.09 0.00 0.31 0.00 0.00 61.69 63.82 3ggx s THR 74 Cb 0.00 -4.18 -0.04 0.00 0.01 0.00 0.00 72.50 68.29 3ggx s THR 74 CO 0.00 0.04 -0.17 -0.69 -0.69 0.00 0.00 174.62 173.11 3ggx s VAL 75 N 1.98 2.90 -0.09 3.82 1.01 -0.74 -4.40 120.40 124.88 3ggx s VAL 75 Ca 0.41 -1.48 0.04 0.00 0.00 0.00 0.00 61.98 60.96 3ggx s VAL 75 Cb -0.17 -2.33 0.00 0.00 0.00 0.00 0.00 36.38 33.88 3ggx s VAL 75 CO 0.15 0.10 -0.23 -0.76 0.00 0.00 0.00 175.10 174.36 3ggx s LEU 76 N -2.14 2.04 -0.11 3.92 1.43 0.15 -1.88 118.68 122.09 3ggx s LEU 76 Ca 0.18 -0.52 0.01 0.00 -1.03 0.00 0.00 54.13 52.77 3ggx s LEU 76 Cb -0.11 -1.34 -0.02 0.00 0.03 0.00 0.00 46.19 44.76 3ggx s LEU 76 CO 0.10 0.16 -0.12 -0.69 0.23 0.00 0.00 176.35 176.03 3ggx s VAL 77 N 0.31 3.15 0.00 -1.59 1.01 0.24 0.14 120.40 123.67 3ggx s VAL 77 Ca -0.16 -0.65 0.00 0.00 0.00 0.00 0.00 61.98 61.17 3ggx s VAL 77 Cb -0.17 -2.30 0.00 0.00 0.00 0.00 0.00 36.38 33.91 3ggx s VAL 77 CO 0.08 0.54 0.00 0.61 0.00 0.00 0.00 175.10 176.33 3ggx n GLY 78 N 3.13 0.55 1.78 4.51 0.00 -0.94 -0.24 105.19 113.98 3ggx n GLY 78 Ca -0.18 -0.82 0.00 0.00 0.00 0.00 0.00 46.02 45.02 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 0.00 0.00 -3.07 1.61 -0.04 -1.26 -3.91 135.00 128.32 3ggx n PRO 79 Ca 0.00 0.00 -0.36 0.00 -0.04 0.00 0.00 63.50 63.10 3ggx n PRO 79 Cb 0.00 -1.48 -0.06 0.00 -0.04 0.00 0.00 33.50 31.92 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 1.75 4.54 -2.00 0.52 -1.32 -1.26 -4.92 115.64 112.94 3ggx s THR 80 Ca 0.00 1.34 0.20 0.00 -1.21 0.00 0.00 61.69 62.03 3ggx s THR 80 Cb 0.00 -3.88 0.58 0.00 -1.51 0.00 0.00 72.50 67.69 3ggx s THR 80 CO 0.00 0.22 1.72 -0.81 -2.21 0.00 0.00 174.62 173.55 3ggx n PRO 81 N 0.77 0.91 -3.64 7.08 -0.04 -1.26 -4.74 135.00 134.08 3ggx n PRO 81 Ca -0.02 0.00 -0.07 0.00 -0.04 0.00 0.00 63.50 63.36 3ggx n PRO 81 Cb 0.51 -1.35 -0.07 0.00 -0.04 0.00 0.00 33.50 32.55 3ggx n PRO 81 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 3ggx s VAL 82 N -2.00 0.00 0.07 0.52 0.11 -1.26 -5.09 120.40 112.74 3ggx s VAL 82 Ca 0.31 0.00 -0.31 0.00 -2.93 0.00 0.00 61.98 59.05 3ggx s VAL 82 Cb 0.14 -1.00 -0.09 0.00 -1.53 0.00 0.00 36.38 33.90 3ggx s VAL 82 CO 0.24 0.00 1.78 0.20 -3.33 0.00 0.00 175.10 173.98 3ggx s ASN 83 N 0.63 6.52 -0.19 3.54 0.01 -1.26 -4.72 114.94 119.47 3ggx s ASN 83 Ca -0.01 2.59 -0.01 0.00 -0.71 0.00 0.00 52.86 54.71 3ggx s ASN 83 Cb -0.05 -2.55 0.00 0.00 0.41 0.00 0.00 41.25 39.06 3ggx s ASN 83 CO -0.09 -0.97 -0.13 -0.63 -1.51 0.00 0.00 177.10 173.78 3ggx s ILE 84 N 3.21 2.73 -0.33 0.60 1.01 0.67 -0.26 121.20 128.84 3ggx s ILE 84 Ca 0.79 -0.72 -0.16 0.00 0.00 0.00 0.00 60.65 60.56 3ggx s ILE 84 Cb -0.42 -2.19 -0.01 0.00 0.01 0.00 0.00 42.46 39.85 3ggx s ILE 84 CO 0.35 0.49 0.43 -0.63 0.00 0.00 0.00 174.94 175.58 3ggx s ILE 85 N 1.23 5.11 0.29 2.92 -1.09 -0.40 -0.13 121.20 129.13 3ggx s ILE 85 Ca 0.03 0.27 0.04 0.00 -2.23 0.00 0.00 60.65 58.76 3ggx s ILE 85 Cb -0.14 -3.85 0.04 0.00 -1.58 0.00 0.00 42.46 36.93 3ggx s ILE 85 CO -0.06 -0.09 0.36 0.61 -1.23 0.00 0.00 174.94 174.53 3ggx n GLY 86 N 4.83 2.17 0.28 6.18 0.00 -1.19 0.38 105.19 117.84 3ggx n GLY 86 Ca -0.07 -2.19 0.06 0.00 0.00 0.00 0.00 46.02 43.81 3ggx n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3ggx h ARG 87 N 0.00 0.27 -0.51 1.61 3.08 -0.49 -1.90 114.38 116.44 3ggx h ARG 87 Ca -0.15 -0.02 0.11 0.00 0.07 0.00 0.00 59.98 59.99 3ggx h ARG 87 Cb 0.64 -0.06 -0.03 0.00 0.08 0.00 0.00 29.97 30.61 3ggx h ARG 87 CO 0.22 0.19 0.35 -2.95 -1.07 0.00 0.00 179.97 176.71 3ggx h ASN 88 N 0.27 0.19 0.04 7.04 -1.07 -1.78 -1.66 115.58 118.61 3ggx h ASN 88 Ca 0.07 0.01 -0.38 0.00 0.07 0.00 0.00 56.30 56.07 3ggx h ASN 88 Cb 0.00 -0.03 -0.06 0.00 -2.07 0.00 0.00 38.32 36.15 3ggx h ASN 88 CO -0.01 0.11 -2.37 0.18 0.07 0.00 0.00 177.43 175.41 3ggx n LEU 89 N -4.45 2.03 0.27 6.14 4.77 -0.82 -4.44 117.00 120.50 3ggx n LEU 89 Ca 0.08 -0.04 0.15 0.00 -0.03 0.00 0.00 56.01 56.17 3ggx n LEU 89 Cb 0.43 -0.49 0.75 0.00 -2.33 0.00 0.00 43.42 41.78 3ggx n LEU 89 CO 0.35 0.79 0.98 -0.07 -1.33 0.00 0.00 177.39 178.11 3ggx h LEU 90 N 0.01 0.00 -1.08 2.23 3.38 -1.15 -2.01 115.31 116.69 3ggx h LEU 90 Ca -0.54 0.00 -0.10 0.00 0.09 0.00 0.00 57.88 57.33 3ggx h LEU 90 Cb 2.01 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 42.75 3ggx h LEU 90 CO -0.03 0.09 -0.46 0.71 0.09 0.00 0.00 178.44 178.84 3ggx h THR 91 N 0.00 1.31 -0.73 0.22 1.35 -1.52 -0.93 112.91 112.60 3ggx h THR 91 Ca -0.00 -1.58 -0.06 0.00 -0.55 0.00 0.00 66.41 64.22 3ggx h THR 91 Cb 0.38 1.86 -0.03 0.00 -1.73 0.00 0.00 68.15 68.63 3ggx h THR 91 CO 0.01 0.45 0.23 1.56 -0.25 0.00 0.00 175.52 177.52 3ggx h GLN 92 N 0.00 1.13 -0.64 4.72 1.08 -1.58 -2.06 115.11 117.76 3ggx h GLN 92 Ca -0.00 -0.23 0.00 0.00 -1.45 0.00 0.00 58.65 56.96 3ggx h GLN 92 Cb 0.82 -0.17 0.00 0.00 -0.05 0.00 0.00 27.48 28.08 3ggx h GLN 92 CO 0.06 0.95 0.00 0.44 -0.95 0.00 0.00 178.83 179.33 3ggx n ILE 93 N -4.26 0.84 -2.97 2.54 -5.35 -1.16 -4.85 119.36 104.16 3ggx n ILE 93 Ca 0.06 -0.50 -0.20 0.00 -0.27 0.00 0.00 62.75 61.84 3ggx n ILE 93 Cb 0.22 -0.19 0.03 0.00 -1.74 0.00 0.00 39.64 37.97 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 0.51 -0.41 3.75 3.28 0.00 -0.78 -4.93 105.19 106.62 3ggx n GLY 94 Ca 0.11 0.05 -0.41 0.00 0.00 0.00 0.00 46.02 45.77 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 -0.79 0.32 -0.23 0.00 -4.23 -1.26 -4.79 115.64 104.66 3ggx s THR 96 Ca 0.46 -1.98 -0.01 0.00 -1.18 0.00 0.00 61.69 58.98 3ggx s THR 96 Cb -0.30 -2.43 0.02 0.00 1.34 0.00 0.00 72.50 71.14 3ggx s THR 96 CO 0.38 -0.14 -0.10 -0.22 -0.54 0.00 0.00 174.62 174.00 3ggx s LEU 97 N -3.20 2.90 -0.08 4.79 2.96 -1.26 -5.09 118.68 119.70 3ggx s LEU 97 Ca 0.34 -0.81 0.04 0.00 -0.22 0.00 0.00 54.13 53.48 3ggx s LEU 97 Cb 0.07 -1.61 0.00 0.00 0.50 0.00 0.00 46.19 45.15 3ggx s LEU 97 CO 0.10 -0.09 -0.19 0.20 -1.32 0.00 0.00 176.35 175.05 3ggx s ASN 98 N 1.31 2.53 0.00 3.68 -0.87 -1.26 -5.30 114.94 115.03 3ggx s ASN 98 Ca 0.01 -0.44 0.00 0.00 -1.57 0.00 0.00 52.86 50.86 3ggx s ASN 98 Cb -0.16 -1.09 0.00 0.00 -0.02 0.00 0.00 41.25 39.98 3ggx s ASN 98 CO -0.07 0.12 0.00 2.22 -2.57 0.00 0.00 177.10 176.80