#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 3.73 -0.09 0.54 0.74 -1.26 -5.09 119.66 118.23 3ggx s GLN 2 Ca 0.00 0.16 -0.00 0.00 0.05 0.00 0.00 55.36 55.57 3ggx s GLN 2 Cb 0.00 -3.11 0.02 0.00 1.10 0.00 0.00 33.01 31.02 3ggx s GLN 2 CO 0.00 0.65 -0.06 0.42 -0.55 0.00 0.00 175.29 175.75 3ggx s ILE 3 N -1.22 0.85 0.75 -2.34 1.01 -1.26 -5.14 121.20 113.84 3ggx s ILE 3 Ca 0.26 -0.20 -0.08 0.00 0.00 0.00 0.00 60.65 60.63 3ggx s ILE 3 Cb -0.14 -0.89 0.07 0.00 0.01 0.00 0.00 42.46 41.51 3ggx s ILE 3 CO 0.14 0.33 1.08 -0.89 0.00 0.00 0.00 174.94 175.60 3ggx s THR 4 N 1.61 2.18 -0.44 2.92 2.01 -1.26 -4.99 115.64 117.67 3ggx s THR 4 Ca 0.02 -0.18 0.04 0.00 0.31 0.00 0.00 61.69 61.87 3ggx s THR 4 Cb -0.13 -2.99 0.47 0.00 0.01 0.00 0.00 72.50 69.85 3ggx s THR 4 CO -0.06 0.00 1.56 0.18 -0.69 0.00 0.00 174.62 175.61 3ggx n LEU 5 N -3.07 5.95 -0.13 4.42 4.77 -1.26 -4.59 117.00 123.08 3ggx n LEU 5 Ca 0.08 -4.44 -0.12 0.00 -0.03 0.00 0.00 56.01 51.50 3ggx n LEU 5 Cb 0.61 -0.63 -0.02 0.00 -2.33 0.00 0.00 43.42 41.05 3ggx n LEU 5 CO 0.53 1.75 0.61 -0.50 -1.33 0.00 0.00 177.39 178.45 3ggx h TRP 6 N 1.95 1.09 -1.15 -1.77 -0.00 -2.06 -3.45 115.95 110.58 3ggx h TRP 6 Ca 0.45 -0.30 -0.64 0.00 -0.00 0.00 0.00 58.89 58.41 3ggx h TRP 6 Cb 1.30 -0.24 -0.13 0.00 -0.00 0.00 0.00 29.16 30.08 3ggx h TRP 6 CO 1.12 1.11 -0.54 -0.65 -0.00 0.00 0.00 178.44 179.48 3ggx s GLN 7 N -4.53 2.06 0.36 0.49 -0.21 -1.26 -5.09 119.66 111.48 3ggx s GLN 7 Ca -0.11 -2.27 -0.28 0.00 0.02 0.00 0.00 55.36 52.72 3ggx s GLN 7 Cb 0.11 -1.40 -0.10 0.00 1.00 0.00 0.00 33.01 32.62 3ggx s GLN 7 CO 0.87 -0.28 1.36 1.03 -2.12 0.00 0.00 175.29 176.15 3ggx s ARG 8 N -3.81 4.20 -1.52 2.91 0.52 -1.26 -4.88 118.95 115.11 3ggx s ARG 8 Ca 0.18 2.31 -0.12 0.00 -0.52 0.00 0.00 55.73 57.58 3ggx s ARG 8 Cb 0.04 -2.98 -0.04 0.00 0.52 0.00 0.00 34.95 32.49 3ggx s ARG 8 CO 0.09 -0.35 2.64 -0.35 0.02 0.00 0.00 175.30 177.35 3ggx n PRO 9 N 0.56 3.28 -2.56 3.54 -0.04 -1.26 -4.92 135.00 133.60 3ggx n PRO 9 Ca 0.01 -2.31 -0.42 0.00 -0.04 0.00 0.00 63.50 60.74 3ggx n PRO 9 Cb 0.41 -2.97 -0.03 0.00 -0.04 0.00 0.00 33.50 30.87 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 0.94 4.32 0.16 1.53 1.43 -1.26 -1.85 118.68 123.95 3ggx s LEU 10 Ca 0.60 1.77 0.02 0.00 -1.03 0.00 0.00 54.13 55.49 3ggx s LEU 10 Cb 0.16 -3.57 -0.05 0.00 0.03 0.00 0.00 46.19 42.77 3ggx s LEU 10 CO -0.07 -0.44 -0.03 0.68 0.23 0.00 0.00 176.35 176.73 3ggx s VAL 11 N 1.54 0.78 0.45 -1.59 -7.23 -0.52 -4.90 120.40 108.93 3ggx s VAL 11 Ca 0.54 -1.99 -0.21 0.00 -1.81 0.00 0.00 61.98 58.51 3ggx s VAL 11 Cb -0.24 -2.00 -0.09 0.00 0.56 0.00 0.00 36.38 34.61 3ggx s VAL 11 CO 0.25 -0.59 1.01 -0.89 -0.31 0.00 0.00 175.10 174.57 3ggx s THR 12 N -3.58 3.98 -0.01 5.32 2.01 -1.26 -1.25 115.64 120.85 3ggx s THR 12 Ca 0.21 1.30 0.01 0.00 0.31 0.00 0.00 61.69 63.51 3ggx s THR 12 Cb 0.05 -3.56 0.00 0.00 0.01 0.00 0.00 72.50 69.01 3ggx s THR 12 CO 0.02 -0.20 -0.03 0.27 -0.69 0.00 0.00 174.62 173.98 3ggx s ILE 13 N -1.97 0.29 -0.27 1.82 -4.36 0.79 -2.42 121.20 115.09 3ggx s ILE 13 Ca 0.63 -0.12 -0.10 0.00 -0.26 0.00 0.00 60.65 60.80 3ggx s ILE 13 Cb -0.15 -0.28 -0.05 0.00 1.25 0.00 0.00 42.46 43.24 3ggx s ILE 13 CO 0.19 0.10 0.17 -0.75 0.24 0.00 0.00 174.94 174.89 3ggx s LYS 14 N 0.13 3.92 0.01 0.37 2.20 -0.42 -0.69 119.74 125.26 3ggx s LYS 14 Ca -0.01 -0.34 0.00 0.00 -0.36 0.00 0.00 55.97 55.26 3ggx s LYS 14 Cb -0.04 -3.59 -0.01 0.00 -1.51 0.00 0.00 37.83 32.68 3ggx s LYS 14 CO -0.00 -0.16 -0.03 -1.50 -0.36 0.00 0.00 175.35 173.30 3ggx s ILE 15 N 1.66 0.15 -1.38 5.43 2.07 0.91 -1.66 121.20 128.39 3ggx s ILE 15 Ca 0.07 -0.44 -0.15 0.00 -1.41 0.00 0.00 60.65 58.72 3ggx s ILE 15 Cb -0.16 -0.20 0.13 0.00 0.13 0.00 0.00 42.46 42.36 3ggx s ILE 15 CO 0.09 -0.19 0.53 0.61 -1.91 0.00 0.00 174.94 174.07 3ggx n GLY 16 N 2.40 -0.45 2.52 1.50 0.00 -1.26 0.10 105.19 110.00 3ggx n GLY 16 Ca -0.17 0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.93 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 -1.09 2.83 3.87 -0.02 0.00 -1.26 -5.01 105.19 104.51 3ggx n GLY 17 Ca 0.05 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.77 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 -0.11 3.75 -0.17 1.61 -0.21 0.12 -5.04 119.66 119.61 3ggx s GLN 18 Ca 0.00 0.55 -0.08 0.00 0.02 0.00 0.00 55.36 55.85 3ggx s GLN 18 Cb 0.00 -2.30 -0.04 0.00 1.00 0.00 0.00 33.01 31.66 3ggx s GLN 18 CO 0.00 -0.17 0.10 -0.51 -2.12 0.00 0.00 175.29 172.58 3ggx s LEU 19 N -4.21 4.06 0.17 2.90 1.43 -1.26 -0.06 118.68 121.70 3ggx s LEU 19 Ca 0.52 0.22 -0.04 0.00 -1.03 0.00 0.00 54.13 53.80 3ggx s LEU 19 Cb -0.10 -2.02 -0.03 0.00 0.03 0.00 0.00 46.19 44.07 3ggx s LEU 19 CO 0.36 0.24 0.17 -0.54 0.23 0.00 0.00 176.35 176.81 3ggx s LYS 20 N -0.01 1.12 -0.02 1.70 1.02 0.13 -4.96 119.74 118.71 3ggx s LYS 20 Ca 0.08 -1.42 0.03 0.00 0.02 0.00 0.00 55.97 54.67 3ggx s LYS 20 Cb -0.12 0.30 -0.03 0.00 -0.52 0.00 0.00 37.83 37.46 3ggx s LYS 20 CO 0.00 -0.37 -0.07 -1.21 -0.92 0.00 0.00 175.35 172.78 3ggx s GLU 21 N -4.06 2.59 0.05 1.68 2.02 -1.26 -0.15 118.70 119.57 3ggx s GLU 21 Ca 0.27 -0.68 -0.15 0.00 0.02 0.00 0.00 54.97 54.43 3ggx s GLU 21 Cb 0.06 -2.51 0.02 0.00 0.10 0.00 0.00 34.13 31.80 3ggx s GLU 21 CO 0.05 0.62 0.33 0.00 0.02 0.00 0.00 175.26 176.28 3ggx s ALA 22 N -0.94 -0.75 -0.15 5.21 0.00 -0.38 -4.42 121.76 120.32 3ggx s ALA 22 Ca 0.16 0.06 -0.25 0.00 0.00 0.00 0.00 51.96 51.92 3ggx s ALA 22 Cb -0.11 0.35 -0.02 0.00 0.00 0.00 0.00 23.12 23.34 3ggx s ALA 22 CO 0.06 -0.44 0.83 -1.17 0.00 0.00 0.00 175.76 175.04 3ggx s LEU 23 N -2.10 4.19 -0.46 0.00 2.96 0.21 -1.44 118.68 122.04 3ggx s LEU 23 Ca -0.04 1.20 -0.29 0.00 -0.22 0.00 0.00 54.13 54.78 3ggx s LEU 23 Cb -0.01 -3.24 0.02 0.00 0.50 0.00 0.00 46.19 43.46 3ggx s LEU 23 CO -0.04 -0.37 1.29 -0.76 -1.32 0.00 0.00 176.35 175.15 3ggx s LEU 24 N 2.00 3.59 -0.38 -0.68 1.43 -0.77 -1.27 118.68 122.60 3ggx s LEU 24 Ca 0.39 0.60 0.02 0.00 -1.03 0.00 0.00 54.13 54.12 3ggx s LEU 24 Cb -0.17 -3.50 0.11 0.00 0.03 0.00 0.00 46.19 42.66 3ggx s LEU 24 CO 0.13 -1.38 0.13 -0.62 0.23 0.00 0.00 176.35 174.84 3ggx s ASP 25 N 3.31 4.28 0.48 2.29 -1.08 -0.39 -4.76 116.67 120.78 3ggx s ASP 25 Ca 0.54 -2.22 0.27 0.00 -0.52 0.00 0.00 52.55 50.62 3ggx s ASP 25 Cb -0.10 -1.30 0.71 0.00 -1.46 0.00 0.00 42.92 40.77 3ggx s ASP 25 CO 0.32 -0.35 1.74 0.71 0.52 0.00 0.00 175.17 178.11 3ggx h THR 26 N 6.15 0.02 -0.07 1.71 1.35 -1.92 -1.56 112.91 118.60 3ggx h THR 26 Ca -0.07 -0.85 0.00 0.00 -0.55 0.00 0.00 66.41 64.94 3ggx h THR 26 Cb 0.98 1.83 0.00 0.00 -1.73 0.00 0.00 68.15 69.23 3ggx h THR 26 CO 0.52 0.01 0.00 0.61 -0.25 0.00 0.00 175.52 176.42 3ggx n GLY 27 N 0.71 -0.61 3.55 5.82 0.00 -1.26 -4.79 105.19 108.61 3ggx n GLY 27 Ca 0.03 -0.07 -0.34 0.00 0.00 0.00 0.00 46.02 45.63 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 -1.89 3.00 0.03 4.61 0.00 -0.59 -5.02 121.76 121.91 3ggx s ALA 28 Ca 0.05 -0.85 -0.19 0.00 0.00 0.00 0.00 51.96 50.96 3ggx s ALA 28 Cb 0.02 -1.38 -0.18 0.00 0.00 0.00 0.00 23.12 21.58 3ggx s ALA 28 CO 0.03 0.42 1.21 -0.44 0.00 0.00 0.00 175.76 176.99 3ggx h ASP 29 N 5.86 0.54 -1.67 0.00 3.32 -1.88 -1.43 116.42 121.16 3ggx h ASP 29 Ca -0.41 -0.64 -0.58 0.00 0.02 0.00 0.00 57.03 55.41 3ggx h ASP 29 Cb 1.18 -0.16 -0.10 0.00 0.22 0.00 0.00 39.33 40.47 3ggx h ASP 29 CO 0.57 1.10 -0.54 -1.81 -1.72 0.00 0.00 179.24 176.83 3ggx s ASP 30 N -6.58 4.25 -0.14 6.45 1.01 -1.26 -2.87 116.67 117.53 3ggx s ASP 30 Ca -0.13 -1.13 -0.06 0.00 0.71 0.00 0.00 52.55 51.94 3ggx s ASP 30 Cb 0.05 -0.47 -0.04 0.00 1.01 0.00 0.00 42.92 43.47 3ggx s ASP 30 CO 0.81 -0.46 0.08 -0.89 0.21 0.00 0.00 175.17 174.92 3ggx s THR 31 N -2.61 4.96 -0.26 -1.27 2.01 -1.26 -3.21 115.64 114.00 3ggx s THR 31 Ca 0.38 0.01 -0.03 0.00 0.31 0.00 0.00 61.69 62.37 3ggx s THR 31 Cb 0.05 -3.18 0.09 0.00 0.01 0.00 0.00 72.50 69.46 3ggx s THR 31 CO 0.21 0.54 0.09 -0.69 -0.69 0.00 0.00 174.62 174.08 3ggx s VAL 32 N -0.35 0.37 0.02 3.82 1.01 0.16 -1.12 120.40 124.30 3ggx s VAL 32 Ca 0.10 -0.85 -0.10 0.00 0.00 0.00 0.00 61.98 61.13 3ggx s VAL 32 Cb -0.12 -1.16 -0.05 0.00 0.00 0.00 0.00 36.38 35.05 3ggx s VAL 32 CO 0.02 -0.54 0.35 -0.76 0.00 0.00 0.00 175.10 174.17 3ggx s LEU 33 N 1.90 4.40 0.60 3.92 1.43 0.15 -1.01 118.68 130.06 3ggx s LEU 33 Ca 0.06 0.77 -0.19 0.00 -1.03 0.00 0.00 54.13 53.74 3ggx s LEU 33 Cb -0.17 -2.70 -0.04 0.00 0.03 0.00 0.00 46.19 43.31 3ggx s LEU 33 CO -0.23 0.26 1.16 -0.62 0.23 0.00 0.00 176.35 177.14 3ggx n GLU 34 N 1.35 1.15 -0.82 1.70 1.02 -1.26 -1.53 120.64 122.24 3ggx n GLU 34 Ca -0.12 0.44 -0.32 0.00 -0.02 0.00 0.00 57.16 57.14 3ggx n GLU 34 Cb 0.53 -2.37 -0.05 0.00 -0.02 0.00 0.00 31.44 29.53 3ggx n GLU 34 CO 0.00 0.00 0.00 -1.91 1.18 0.00 0.00 177.13 176.40 3ggx n GLU 35 N -1.27 0.00 -4.01 3.49 4.07 -1.14 -4.68 120.64 117.11 3ggx n GLU 35 Ca 0.14 0.00 -0.13 0.00 -0.06 0.00 0.00 57.16 57.10 3ggx n GLU 35 Cb 0.47 -0.72 -0.02 0.00 -0.06 0.00 0.00 31.44 31.11 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 1.16 2.05 -0.17 5.31 0.23 -1.26 -5.02 119.30 121.60 3ggx s MET 36 Ca 0.49 -1.71 -0.07 0.00 -1.03 0.00 0.00 55.69 53.38 3ggx s MET 36 Cb -0.70 0.50 -0.04 0.00 -1.53 0.00 0.00 34.83 33.06 3ggx s MET 36 CO 0.37 -0.89 0.05 -1.54 -2.03 0.00 0.00 175.02 170.98 3ggx s SER 37 N -3.21 5.52 -0.06 -1.18 1.04 -1.26 -5.05 113.70 109.50 3ggx s SER 37 Ca 0.26 0.06 0.00 0.00 0.48 0.00 0.00 55.95 56.76 3ggx s SER 37 Cb -0.02 -1.93 0.02 0.00 0.10 0.00 0.00 66.02 64.20 3ggx s SER 37 CO 0.19 0.18 -0.03 -0.76 0.98 0.00 0.00 173.24 173.80 3ggx s LEU 38 N 0.31 1.05 0.32 2.42 1.43 -1.26 -4.97 118.68 117.99 3ggx s LEU 38 Ca 0.02 -0.13 -0.28 0.00 -1.03 0.00 0.00 54.13 52.72 3ggx s LEU 38 Cb -0.13 -0.47 -0.13 0.00 0.03 0.00 0.00 46.19 45.49 3ggx s LEU 38 CO 0.01 -0.11 1.24 -0.81 0.23 0.00 0.00 176.35 176.91 3ggx n PRO 39 N 4.51 1.96 0.00 1.29 -0.04 -1.26 -4.87 135.00 136.58 3ggx n PRO 39 Ca -0.18 0.69 0.00 0.00 -0.04 0.00 0.00 63.50 63.97 3ggx n PRO 39 Cb 0.50 -2.23 0.00 0.00 -0.04 0.00 0.00 33.50 31.73 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 0.96 2.59 3.75 0.55 0.00 -1.26 -5.01 105.19 106.77 3ggx n GLY 40 Ca 0.06 -1.78 -0.33 0.00 0.00 0.00 0.00 46.02 43.96 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 -3.78 2.55 0.03 1.61 1.81 -1.26 -5.06 118.95 114.86 3ggx s ARG 41 Ca 0.00 1.53 -0.04 0.00 -1.72 0.00 0.00 55.73 55.50 3ggx s ARG 41 Cb 0.00 -1.91 -0.02 0.00 -0.45 0.00 0.00 34.95 32.58 3ggx s ARG 41 CO 0.00 -1.47 0.05 1.67 -0.68 0.00 0.00 175.30 174.86 3ggx s TRP 42 N -2.21 0.26 0.33 -0.53 1.48 -1.26 -4.52 118.94 112.50 3ggx s TRP 42 Ca 0.70 -0.60 0.07 0.00 -1.06 0.00 0.00 56.10 55.21 3ggx s TRP 42 Cb -0.24 -0.19 -0.01 0.00 -1.16 0.00 0.00 33.47 31.87 3ggx s TRP 42 CO 0.43 -0.33 0.43 0.15 -4.06 0.00 0.00 176.95 173.57 3ggx s LYS 43 N -2.54 3.04 0.21 3.25 1.02 -0.91 -4.90 119.74 118.91 3ggx s LYS 43 Ca -0.06 -1.07 0.00 0.00 0.02 0.00 0.00 55.97 54.87 3ggx s LYS 43 Cb -0.02 -2.75 -0.04 0.00 -0.52 0.00 0.00 37.83 34.50 3ggx s LYS 43 CO -0.04 0.07 0.39 -1.25 -0.92 0.00 0.00 175.35 173.60 3ggx s PRO 44 N -4.13 3.50 -0.11 -1.68 0.04 -1.26 -0.60 135.00 130.76 3ggx s PRO 44 Ca 0.44 -0.40 -0.13 0.00 0.04 0.00 0.00 61.00 60.95 3ggx s PRO 44 Cb -0.09 -2.84 0.03 0.00 0.04 0.00 0.00 34.50 31.64 3ggx s PRO 44 CO 0.30 0.40 0.35 0.21 0.04 0.00 0.00 177.00 178.30 3ggx s LYS 45 N -3.44 0.46 -0.46 4.56 2.20 -0.78 -4.87 119.74 117.41 3ggx s LYS 45 Ca 0.38 0.39 -0.18 0.00 -0.36 0.00 0.00 55.97 56.19 3ggx s LYS 45 Cb -0.11 0.22 0.04 0.00 -1.51 0.00 0.00 37.83 36.47 3ggx s LYS 45 CO 0.29 -0.07 0.51 -1.64 -0.36 0.00 0.00 175.35 174.09 3ggx s MET 46 N -0.05 3.10 0.06 4.03 -1.94 -1.26 -2.17 119.30 121.06 3ggx s MET 46 Ca -0.02 -0.86 0.02 0.00 -1.71 0.00 0.00 55.69 53.12 3ggx s MET 46 Cb -0.03 -4.03 -0.04 0.00 2.01 0.00 0.00 34.83 32.74 3ggx s MET 46 CO 0.01 -1.02 0.09 0.96 -0.01 0.00 0.00 175.02 175.05 3ggx s ILE 47 N 2.29 4.62 -0.16 2.53 -4.36 -1.03 -4.95 121.20 120.15 3ggx s ILE 47 Ca 0.13 -0.67 -0.02 0.00 -0.26 0.00 0.00 60.65 59.83 3ggx s ILE 47 Cb -0.19 -3.20 0.05 0.00 1.25 0.00 0.00 42.46 40.37 3ggx s ILE 47 CO 0.12 0.18 0.01 -0.83 0.24 0.00 0.00 174.94 174.66 3ggx s GLY 48 N -2.25 0.73 0.00 6.27 0.00 -1.26 0.00 107.32 110.81 3ggx s GLY 48 Ca 0.28 -0.63 0.00 0.00 0.00 0.00 0.00 44.72 44.38 3ggx s GLY 48 CO 0.21 1.24 0.00 0.61 0.00 0.00 0.00 173.10 175.16 3ggx n GLY 49 N 5.02 1.89 0.13 0.20 0.00 -1.23 -4.94 105.19 106.26 3ggx n GLY 49 Ca -0.09 -1.88 -0.13 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 1.34 -0.38 -0.61 6.09 -2.03 -3.29 117.51 118.63 3ggx h ILE 50 Ca 0.00 -1.26 -0.08 0.00 -1.37 0.00 0.00 64.86 62.15 3ggx h ILE 50 Cb 0.00 1.86 -0.05 0.00 0.47 0.00 0.00 36.82 39.10 3ggx h ILE 50 CO 0.00 0.37 0.10 0.61 -3.07 0.00 0.00 178.15 176.16 3ggx n GLY 51 N 0.16 2.62 0.00 8.18 0.00 -1.26 -5.01 105.19 109.88 3ggx n GLY 51 Ca -0.06 -0.53 0.00 0.00 0.00 0.00 0.00 46.02 45.43 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 0.13 0.73 3.78 -0.02 0.00 -1.24 -5.07 105.19 103.50 3ggx n GLY 52 Ca 0.20 -1.93 -0.35 0.00 0.00 0.00 0.00 46.02 43.95 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 -1.91 2.80 -0.02 1.61 0.40 -1.26 -3.46 117.98 116.14 3ggx s PHE 53 Ca 0.00 1.56 -0.03 0.00 -0.60 0.00 0.00 56.93 57.85 3ggx s PHE 53 Cb 0.00 -3.19 0.00 0.00 0.51 0.00 0.00 43.02 40.34 3ggx s PHE 53 CO 0.00 -1.29 0.08 0.96 0.70 0.00 0.00 175.22 175.67 3ggx s ILE 54 N -1.89 0.04 -0.12 0.64 -4.36 0.10 -4.98 121.20 110.62 3ggx s ILE 54 Ca 0.70 -0.29 -0.21 0.00 -0.26 0.00 0.00 60.65 60.59 3ggx s ILE 54 Cb -0.21 -0.21 -0.03 0.00 1.25 0.00 0.00 42.46 43.26 3ggx s ILE 54 CO 0.25 -0.16 0.60 -0.54 0.24 0.00 0.00 174.94 175.33 3ggx s LYS 55 N -0.49 4.34 0.30 0.37 1.02 -1.26 -2.45 119.74 121.57 3ggx s LYS 55 Ca -0.06 0.65 0.04 0.00 0.02 0.00 0.00 55.97 56.63 3ggx s LYS 55 Cb -0.04 -3.48 -0.06 0.00 -0.52 0.00 0.00 37.83 33.73 3ggx s LYS 55 CO 0.00 0.00 0.03 0.14 -0.92 0.00 0.00 175.35 174.61 3ggx s VAL 56 N 1.07 1.22 -0.20 3.17 -7.23 -0.92 -4.46 120.40 113.05 3ggx s VAL 56 Ca 0.31 -2.02 -0.07 0.00 -1.81 0.00 0.00 61.98 58.38 3ggx s VAL 56 Cb -0.16 -2.67 -0.04 0.00 0.56 0.00 0.00 36.38 34.07 3ggx s VAL 56 CO 0.13 -0.10 0.06 -0.13 -0.31 0.00 0.00 175.10 174.75 3ggx s ARG 57 N -3.87 3.87 -0.39 4.82 0.52 0.10 -1.87 118.95 122.14 3ggx s ARG 57 Ca 0.34 -0.39 -0.20 0.00 -0.52 0.00 0.00 55.73 54.96 3ggx s ARG 57 Cb 0.08 -3.22 0.01 0.00 0.52 0.00 0.00 34.95 32.34 3ggx s ARG 57 CO 0.14 0.15 0.62 -1.14 0.02 0.00 0.00 175.30 175.09 3ggx s GLN 58 N 0.69 3.51 -0.37 3.54 0.74 0.24 -0.83 119.66 127.17 3ggx s GLN 58 Ca 0.03 -0.15 -0.09 0.00 0.05 0.00 0.00 55.36 55.20 3ggx s GLN 58 Cb -0.13 -3.87 0.04 0.00 1.10 0.00 0.00 33.01 30.15 3ggx s GLN 58 CO 0.02 -0.83 0.18 0.71 -0.55 0.00 0.00 175.29 174.82 3ggx s TYR 59 N 2.71 3.27 0.48 1.67 1.51 0.77 -2.15 117.35 125.62 3ggx s TYR 59 Ca 0.23 -1.25 -0.15 0.00 -1.01 0.00 0.00 57.07 54.89 3ggx s TYR 59 Cb -0.14 -2.48 -0.07 0.00 -0.11 0.00 0.00 41.96 39.15 3ggx s TYR 59 CO 0.16 -0.72 0.92 -0.51 -1.11 0.00 0.00 175.55 174.29 3ggx s ASP 60 N 1.61 6.58 -1.39 2.29 1.01 -1.26 -0.97 116.67 124.53 3ggx s ASP 60 Ca 0.01 1.43 -0.07 0.00 0.71 0.00 0.00 52.55 54.63 3ggx s ASP 60 Cb -0.20 -2.45 0.03 0.00 1.01 0.00 0.00 42.92 41.31 3ggx s ASP 60 CO 0.04 -0.54 0.94 0.00 0.21 0.00 0.00 175.17 175.83 3ggx n GLN 61 N -1.53 -6.00 -3.46 8.23 6.02 -1.14 -4.86 117.38 114.63 3ggx n GLN 61 Ca 0.05 0.68 -0.36 0.00 -0.01 0.00 0.00 57.00 57.37 3ggx n GLN 61 Cb 0.54 -5.53 -0.06 0.00 1.02 0.00 0.00 30.24 26.21 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 -3.42 4.98 0.20 5.09 -1.09 -0.10 -4.80 121.20 122.04 3ggx s ILE 62 Ca 0.36 0.74 -0.05 0.00 -2.23 0.00 0.00 60.65 59.48 3ggx s ILE 62 Cb -0.17 -3.71 -0.06 0.00 -1.58 0.00 0.00 42.46 36.94 3ggx s ILE 62 CO 0.79 0.39 0.45 -0.22 -1.23 0.00 0.00 174.94 175.12 3ggx s LEU 63 N -1.60 4.20 -0.25 2.97 2.96 -1.26 -1.40 118.68 124.30 3ggx s LEU 63 Ca 0.31 0.64 -0.26 0.00 -0.22 0.00 0.00 54.13 54.61 3ggx s LEU 63 Cb -0.16 -3.40 0.08 0.00 0.50 0.00 0.00 46.19 43.21 3ggx s LEU 63 CO 0.17 -0.04 0.76 -0.51 -1.32 0.00 0.00 176.35 175.41 3ggx s ILE 64 N -1.81 0.00 -0.24 6.68 2.07 -0.46 -4.63 121.20 122.82 3ggx s ILE 64 Ca 0.42 0.00 -0.07 0.00 -1.41 0.00 0.00 60.65 59.59 3ggx s ILE 64 Cb -0.11 -1.00 -0.03 0.00 0.13 0.00 0.00 42.46 41.44 3ggx s ILE 64 CO 0.26 0.00 0.07 -0.70 -1.91 0.00 0.00 174.94 172.66 3ggx s GLU 65 N 0.21 3.71 -0.22 3.50 2.12 -0.66 -1.53 118.70 125.84 3ggx s GLU 65 Ca -0.01 -0.45 -0.05 0.00 0.36 0.00 0.00 54.97 54.82 3ggx s GLU 65 Cb -0.05 -3.30 -0.02 0.00 0.26 0.00 0.00 34.13 31.03 3ggx s GLU 65 CO 0.01 -0.10 0.01 0.42 -0.54 0.00 0.00 175.26 175.06 3ggx s ILE 66 N 1.37 3.91 -1.53 -3.70 1.01 -0.33 -1.30 121.20 120.63 3ggx s ILE 66 Ca 0.05 -0.32 -0.03 0.00 0.00 0.00 0.00 60.65 60.35 3ggx s ILE 66 Cb -0.15 -2.78 0.03 0.00 0.01 0.00 0.00 42.46 39.57 3ggx s ILE 66 CO 0.04 0.41 0.27 0.00 0.00 0.00 0.00 174.94 175.65 3ggx n GLY 68 N -2.16 0.18 3.43 0.00 0.00 -1.26 -4.99 105.19 100.39 3ggx n GLY 68 Ca -0.26 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.38 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 -1.37 3.15 0.58 1.61 4.02 0.38 -5.07 115.29 118.58 3ggx s HIS 69 Ca 0.00 -0.56 -0.20 0.00 1.02 0.00 0.00 55.06 55.32 3ggx s HIS 69 Cb 0.00 -2.31 -0.04 0.00 -1.02 0.00 0.00 32.58 29.21 3ggx s HIS 69 CO 0.00 -0.43 1.29 0.15 1.02 0.00 0.00 174.74 176.77 3ggx s LYS 70 N 1.60 2.99 0.08 1.40 1.02 -1.26 -1.18 119.74 124.39 3ggx s LYS 70 Ca 0.05 2.05 -0.26 0.00 0.02 0.00 0.00 55.97 57.83 3ggx s LYS 70 Cb -0.16 -2.08 0.07 0.00 -0.52 0.00 0.00 37.83 35.14 3ggx s LYS 70 CO 0.05 -1.25 0.64 0.00 -0.92 0.00 0.00 175.35 173.87 3ggx s ALA 71 N -1.42 -1.67 -0.05 5.17 0.00 -0.58 -4.76 121.76 118.46 3ggx s ALA 71 Ca 0.75 0.80 0.01 0.00 0.00 0.00 0.00 51.96 53.52 3ggx s ALA 71 Cb -0.36 0.56 0.02 0.00 0.00 0.00 0.00 23.12 23.34 3ggx s ALA 71 CO 0.41 -0.63 -0.07 0.42 0.00 0.00 0.00 175.76 175.89 3ggx s ILE 72 N -2.85 0.70 0.09 0.00 1.01 -1.26 -1.35 121.20 117.53 3ggx s ILE 72 Ca -0.03 -0.22 -0.24 0.00 0.00 0.00 0.00 60.65 60.16 3ggx s ILE 72 Cb -0.01 -0.69 0.08 0.00 0.01 0.00 0.00 42.46 41.86 3ggx s ILE 72 CO -0.05 0.26 1.13 0.61 0.00 0.00 0.00 174.94 176.89 3ggx n GLY 73 N 3.95 0.43 3.78 6.18 0.00 -0.49 -4.93 105.19 114.11 3ggx n GLY 73 Ca -0.25 -1.10 -0.34 0.00 0.00 0.00 0.00 46.02 44.33 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 -2.04 3.42 -0.09 2.61 2.01 -1.26 -0.93 115.64 119.36 3ggx s THR 74 Ca 0.26 0.83 -0.04 0.00 0.31 0.00 0.00 61.69 63.05 3ggx s THR 74 Cb -0.02 -3.32 0.05 0.00 0.01 0.00 0.00 72.50 69.22 3ggx s THR 74 CO 0.03 -0.25 0.19 -0.69 -0.69 0.00 0.00 174.62 173.21 3ggx s VAL 75 N -1.98 -0.19 -0.09 3.82 1.01 -0.14 -4.56 120.40 118.27 3ggx s VAL 75 Ca 0.69 0.25 -0.13 0.00 0.00 0.00 0.00 61.98 62.80 3ggx s VAL 75 Cb -0.20 -0.32 -0.05 0.00 0.00 0.00 0.00 36.38 35.80 3ggx s VAL 75 CO 0.28 0.10 0.31 -0.76 0.00 0.00 0.00 175.10 175.03 3ggx s LEU 76 N 1.80 4.36 -0.14 3.92 1.43 -0.28 -0.16 118.68 129.61 3ggx s LEU 76 Ca -0.03 0.67 -0.02 0.00 -1.03 0.00 0.00 54.13 53.73 3ggx s LEU 76 Cb -0.12 -2.39 -0.02 0.00 0.03 0.00 0.00 46.19 43.69 3ggx s LEU 76 CO -0.07 0.25 -0.09 -0.69 0.23 0.00 0.00 176.35 175.98 3ggx s VAL 77 N -0.42 3.45 0.01 -1.59 1.01 -0.01 0.31 120.40 123.16 3ggx s VAL 77 Ca 0.19 -0.52 -0.10 0.00 0.00 0.00 0.00 61.98 61.55 3ggx s VAL 77 Cb -0.14 -2.48 0.03 0.00 0.00 0.00 0.00 36.38 33.79 3ggx s VAL 77 CO 0.08 0.51 0.47 0.61 0.00 0.00 0.00 175.10 176.77 3ggx n GLY 78 N 3.49 0.61 3.56 4.51 0.00 -0.58 0.03 105.19 116.81 3ggx n GLY 78 Ca -0.18 -0.94 -0.30 0.00 0.00 0.00 0.00 46.02 44.60 3ggx n GLY 78 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3ggx s PRO 79 N -2.01 2.80 -0.03 1.61 0.04 -1.26 -2.89 135.00 133.26 3ggx s PRO 79 Ca 0.11 -0.47 0.07 0.00 0.04 0.00 0.00 61.00 60.75 3ggx s PRO 79 Cb -0.00 -5.12 -0.02 0.00 0.04 0.00 0.00 34.50 29.40 3ggx s PRO 79 CO 0.00 -3.09 -0.25 -0.08 0.04 0.00 0.00 177.00 173.62 3ggx s THR 80 N 8.85 2.00 0.22 1.26 -1.32 -1.26 -5.02 115.64 120.38 3ggx s THR 80 Ca 0.64 -1.07 -0.07 0.00 -1.21 0.00 0.00 61.69 59.99 3ggx s THR 80 Cb -0.05 -1.67 0.18 0.00 -1.51 0.00 0.00 72.50 69.44 3ggx s THR 80 CO -0.03 0.56 1.75 -0.65 -2.21 0.00 0.00 174.62 174.05 3ggx h PRO 81 N 5.72 0.46 -4.91 7.08 0.11 -1.95 -3.43 132.00 135.08 3ggx h PRO 81 Ca -0.38 -0.03 -0.47 0.00 0.11 0.00 0.00 66.00 65.23 3ggx h PRO 81 Cb 1.14 -0.10 -0.13 0.00 0.11 0.00 0.00 31.00 32.01 3ggx h PRO 81 CO 0.47 0.31 -0.52 0.14 -0.21 0.00 0.00 178.00 178.19 3ggx s VAL 82 N -6.06 0.20 -0.12 3.15 -7.23 -1.26 -5.06 120.40 104.02 3ggx s VAL 82 Ca -0.13 -2.00 -0.30 0.00 -1.81 0.00 0.00 61.98 57.75 3ggx s VAL 82 Cb 0.18 -2.46 -0.01 0.00 0.56 0.00 0.00 36.38 34.65 3ggx s VAL 82 CO 0.76 0.00 1.05 0.20 -0.31 0.00 0.00 175.10 176.80 3ggx s ASN 83 N -3.41 7.18 -0.19 4.85 0.01 -1.26 -4.54 114.94 117.57 3ggx s ASN 83 Ca 0.36 1.57 -0.01 0.00 -0.71 0.00 0.00 52.86 54.06 3ggx s ASN 83 Cb 0.03 -2.55 0.00 0.00 0.41 0.00 0.00 41.25 39.14 3ggx s ASN 83 CO 0.22 -0.51 -0.12 -0.63 -1.51 0.00 0.00 177.10 174.55 3ggx s ILE 84 N 2.26 2.81 -0.35 0.60 1.01 -0.18 0.63 121.20 127.98 3ggx s ILE 84 Ca 0.49 -0.69 -0.19 0.00 0.00 0.00 0.00 60.65 60.27 3ggx s ILE 84 Cb -0.19 -2.23 -0.00 0.00 0.01 0.00 0.00 42.46 40.04 3ggx s ILE 84 CO 0.17 0.48 0.54 -0.63 0.00 0.00 0.00 174.94 175.50 3ggx s ILE 85 N 1.27 4.99 0.58 2.92 -1.09 -0.39 0.38 121.20 129.85 3ggx s ILE 85 Ca 0.03 0.40 0.09 0.00 -2.23 0.00 0.00 60.65 58.95 3ggx s ILE 85 Cb -0.14 -3.98 0.09 0.00 -1.58 0.00 0.00 42.46 36.84 3ggx s ILE 85 CO -0.06 -0.23 0.77 -0.83 -1.23 0.00 0.00 174.94 173.37 3ggx s GLY 86 N 1.76 1.76 0.53 6.18 0.00 -1.20 -1.27 107.32 115.09 3ggx s GLY 86 Ca 0.20 -2.11 0.21 0.00 0.00 0.00 0.00 44.72 43.03 3ggx s GLY 86 CO 0.13 -1.71 2.15 3.21 0.00 0.00 0.00 173.10 176.88 3ggx h ARG 87 N 0.20 0.00 -0.77 2.90 3.08 -1.30 -2.13 114.38 116.36 3ggx h ARG 87 Ca -0.30 0.00 0.08 0.00 0.07 0.00 0.00 59.98 59.83 3ggx h ARG 87 Cb 1.29 0.00 -0.05 0.00 0.08 0.00 0.00 29.97 31.29 3ggx h ARG 87 CO 0.42 0.05 0.50 -2.95 -1.07 0.00 0.00 179.97 176.92 3ggx h ASN 88 N 0.00 0.68 0.36 7.04 -1.07 -1.79 -0.14 115.58 120.66 3ggx h ASN 88 Ca -0.00 0.01 -0.08 0.00 0.07 0.00 0.00 56.30 56.30 3ggx h ASN 88 Cb 0.10 -0.13 -0.01 0.00 -2.07 0.00 0.00 38.32 36.20 3ggx h ASN 88 CO 0.01 0.42 -1.71 0.18 0.07 0.00 0.00 177.43 176.40 3ggx n LEU 89 N -4.49 0.35 0.06 6.14 4.77 -0.84 -4.37 117.00 118.61 3ggx n LEU 89 Ca 0.12 0.14 -0.06 0.00 -0.03 0.00 0.00 56.01 56.18 3ggx n LEU 89 Cb 0.27 0.07 0.11 0.00 -2.33 0.00 0.00 43.42 41.53 3ggx n LEU 89 CO 0.33 0.05 0.50 -0.07 -1.33 0.00 0.00 177.39 176.86 3ggx h LEU 90 N 0.00 0.39 -2.41 2.23 3.38 -1.11 -1.46 115.31 116.34 3ggx h LEU 90 Ca -0.10 -0.21 0.00 0.00 0.09 0.00 0.00 57.88 57.66 3ggx h LEU 90 Cb 1.27 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 41.91 3ggx h LEU 90 CO 0.01 0.87 0.00 0.71 0.09 0.00 0.00 178.44 180.12 3ggx h THR 91 N 0.27 0.00 -0.03 0.22 1.35 -1.23 -2.40 112.91 111.09 3ggx h THR 91 Ca 0.00 -0.05 0.00 0.00 -0.55 0.00 0.00 66.41 65.82 3ggx h THR 91 Cb 1.07 0.90 0.00 0.00 -1.73 0.00 0.00 68.15 68.39 3ggx h THR 91 CO 0.09 0.00 -0.10 0.00 -0.25 0.00 0.00 175.52 175.27 3ggx n GLN 92 N -2.84 2.07 -0.02 4.72 1.13 -0.56 -3.78 117.38 118.10 3ggx n GLN 92 Ca -0.02 -1.72 0.01 0.00 -1.94 0.00 0.00 57.00 53.33 3ggx n GLN 92 Cb 0.08 -1.46 0.02 0.00 0.11 0.00 0.00 30.24 28.99 3ggx n GLN 92 CO 0.00 0.00 0.00 0.44 -1.44 0.00 0.00 177.06 176.06 3ggx n ILE 93 N 1.05 0.95 -1.67 5.09 -5.35 -1.04 -4.79 119.36 113.60 3ggx n ILE 93 Ca 0.13 -0.99 -0.10 0.00 -0.27 0.00 0.00 62.75 61.52 3ggx n ILE 93 Cb 0.57 0.48 -0.02 0.00 -1.74 0.00 0.00 39.64 38.92 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 -0.53 0.62 3.75 3.28 0.00 -1.17 -5.00 105.19 106.14 3ggx n GLY 94 Ca 0.02 -0.55 -0.40 0.00 0.00 0.00 0.00 46.02 45.09 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 -1.18 0.17 -0.18 0.00 -4.23 -1.26 -4.74 115.64 104.22 3ggx s THR 96 Ca 0.41 -1.42 -0.16 0.00 -1.18 0.00 0.00 61.69 59.33 3ggx s THR 96 Cb -0.26 -1.23 -0.04 0.00 1.34 0.00 0.00 72.50 72.31 3ggx s THR 96 CO 0.31 -0.79 0.41 -0.76 -0.54 0.00 0.00 174.62 173.26 3ggx s LEU 97 N -2.60 4.18 -0.05 4.79 1.43 -1.26 -5.07 118.68 120.10 3ggx s LEU 97 Ca 0.02 0.57 0.04 0.00 -1.03 0.00 0.00 54.13 53.74 3ggx s LEU 97 Cb 0.04 -2.54 -0.00 0.00 0.03 0.00 0.00 46.19 43.71 3ggx s LEU 97 CO -0.08 -0.05 -0.18 0.20 0.23 0.00 0.00 176.35 176.46 3ggx s ASN 98 N 0.92 2.28 0.00 2.29 0.01 -1.26 -5.29 114.94 113.90 3ggx s ASN 98 Ca 0.20 -0.38 0.00 0.00 -0.71 0.00 0.00 52.86 51.97 3ggx s ASN 98 Cb -0.15 -0.70 0.00 0.00 0.41 0.00 0.00 41.25 40.81 3ggx s ASN 98 CO 0.08 0.15 0.00 2.22 -1.51 0.00 0.00 177.10 178.04