#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 2.78 -0.25 0.54 0.74 -1.26 -5.10 119.66 117.11 3ggx s GLN 2 Ca 0.00 -0.99 -0.07 0.00 0.05 0.00 0.00 55.36 54.34 3ggx s GLN 2 Cb 0.00 -2.81 -0.03 0.00 1.10 0.00 0.00 33.01 31.27 3ggx s GLN 2 CO 0.00 -0.36 0.07 0.42 -0.55 0.00 0.00 175.29 174.87 3ggx s ILE 3 N 1.27 4.29 0.79 -2.34 1.01 -1.26 -5.09 121.20 119.87 3ggx s ILE 3 Ca 0.00 -0.20 -0.11 0.00 0.00 0.00 0.00 60.65 60.33 3ggx s ILE 3 Cb -0.16 -3.02 0.08 0.00 0.01 0.00 0.00 42.46 39.37 3ggx s ILE 3 CO -0.08 0.32 1.15 0.42 0.00 0.00 0.00 174.94 176.76 3ggx s THR 4 N 1.61 2.04 -0.34 2.92 -4.23 -1.26 -5.02 115.64 111.36 3ggx s THR 4 Ca 0.06 -0.04 0.10 0.00 -1.18 0.00 0.00 61.69 60.62 3ggx s THR 4 Cb -0.15 -3.00 0.24 0.00 1.34 0.00 0.00 72.50 70.93 3ggx s THR 4 CO 0.04 0.00 1.18 0.18 -0.54 0.00 0.00 174.62 175.47 3ggx n LEU 5 N -3.26 2.67 0.29 4.79 4.77 -1.26 -4.51 117.00 120.49 3ggx n LEU 5 Ca 0.08 -2.37 0.14 0.00 -0.03 0.00 0.00 56.01 53.83 3ggx n LEU 5 Cb 0.61 -0.24 0.87 0.00 -2.33 0.00 0.00 43.42 42.33 3ggx n LEU 5 CO 0.56 0.64 1.11 -0.50 -1.33 0.00 0.00 177.39 177.87 3ggx h TRP 6 N 0.93 0.00 -2.20 -1.77 4.06 -2.06 -3.41 115.95 111.50 3ggx h TRP 6 Ca 0.00 0.00 -0.58 0.00 2.06 0.00 0.00 58.89 60.37 3ggx h TRP 6 Cb 0.82 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 28.85 3ggx h TRP 6 CO 0.16 0.01 -0.70 -0.65 -3.56 0.00 0.00 178.44 173.70 3ggx s GLN 7 N -4.65 1.70 0.25 0.49 -0.21 -1.26 -5.11 119.66 110.87 3ggx s GLN 7 Ca -0.05 -1.85 -0.31 0.00 0.02 0.00 0.00 55.36 53.17 3ggx s GLN 7 Cb 0.15 -1.56 -0.14 0.00 1.00 0.00 0.00 33.01 32.46 3ggx s GLN 7 CO 0.56 0.16 1.31 0.54 -2.12 0.00 0.00 175.29 175.74 3ggx n ARG 8 N -0.69 1.84 -1.87 2.91 1.74 -1.26 -4.87 116.66 114.46 3ggx n ARG 8 Ca -0.05 0.65 -0.41 0.00 -0.77 0.00 0.00 57.85 57.27 3ggx n ARG 8 Cb 0.63 -2.24 -0.00 0.00 -1.02 0.00 0.00 32.46 29.82 3ggx n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 3ggx n PRO 9 N 1.62 3.43 -2.74 5.56 -0.04 -1.26 -4.96 135.00 136.61 3ggx n PRO 9 Ca 0.11 -2.91 -0.43 0.00 -0.04 0.00 0.00 63.50 60.24 3ggx n PRO 9 Cb 0.31 -3.02 -0.03 0.00 -0.04 0.00 0.00 33.50 30.72 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 0.65 4.07 0.35 1.53 1.43 -1.26 -1.69 118.68 123.77 3ggx s LEU 10 Ca 0.49 1.20 0.07 0.00 -1.03 0.00 0.00 54.13 54.86 3ggx s LEU 10 Cb 0.14 -3.42 -0.07 0.00 0.03 0.00 0.00 46.19 42.87 3ggx s LEU 10 CO -0.06 -0.65 -0.01 0.68 0.23 0.00 0.00 176.35 176.54 3ggx s VAL 11 N 3.15 1.78 0.03 -1.59 -7.23 -0.70 -4.89 120.40 110.95 3ggx s VAL 11 Ca 0.41 -2.06 -0.16 0.00 -1.81 0.00 0.00 61.98 58.37 3ggx s VAL 11 Cb -0.15 -2.79 -0.06 0.00 0.56 0.00 0.00 36.38 33.94 3ggx s VAL 11 CO 0.08 -0.09 0.46 -0.89 -0.31 0.00 0.00 175.10 174.35 3ggx s THR 12 N -2.89 4.94 0.46 5.32 2.01 -1.26 -1.43 115.64 122.79 3ggx s THR 12 Ca 0.34 0.92 0.03 0.00 0.31 0.00 0.00 61.69 63.29 3ggx s THR 12 Cb 0.07 -3.76 -0.03 0.00 0.01 0.00 0.00 72.50 68.80 3ggx s THR 12 CO 0.16 0.53 0.04 0.27 -0.69 0.00 0.00 174.62 174.93 3ggx s ILE 13 N -1.13 1.12 -0.31 1.82 -4.36 0.11 -1.64 121.20 116.82 3ggx s ILE 13 Ca 0.27 -2.00 -0.01 0.00 -0.26 0.00 0.00 60.65 58.65 3ggx s ILE 13 Cb -0.17 -2.35 0.13 0.00 1.25 0.00 0.00 42.46 41.32 3ggx s ILE 13 CO 0.16 0.00 0.25 -0.75 0.24 0.00 0.00 174.94 174.84 3ggx s LYS 14 N -3.81 0.37 0.22 0.37 2.20 -0.58 -1.47 119.74 117.02 3ggx s LYS 14 Ca 0.16 -0.53 0.11 0.00 -0.36 0.00 0.00 55.97 55.34 3ggx s LYS 14 Cb 0.03 -0.89 -0.04 0.00 -1.51 0.00 0.00 37.83 35.41 3ggx s LYS 14 CO 0.09 -1.08 -0.17 -1.50 -0.36 0.00 0.00 175.35 172.32 3ggx s ILE 15 N 1.96 2.69 -0.11 5.43 2.07 -0.73 -2.33 121.20 130.18 3ggx s ILE 15 Ca 0.12 -2.01 0.00 0.00 -1.41 0.00 0.00 60.65 57.34 3ggx s ILE 15 Cb -0.16 -2.34 0.00 0.00 0.13 0.00 0.00 42.46 40.09 3ggx s ILE 15 CO -0.25 -0.20 0.00 0.61 -1.91 0.00 0.00 174.94 173.19 3ggx n GLY 16 N -0.09 -0.31 1.59 1.50 0.00 -1.26 0.29 105.19 106.91 3ggx n GLY 16 Ca -0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.92 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 -0.37 3.04 3.83 -0.02 0.00 -1.26 -5.04 105.19 105.36 3ggx n GLY 17 Ca -0.01 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.63 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 -0.29 3.99 0.22 1.61 -0.21 0.14 -5.07 119.66 120.06 3ggx s GLN 18 Ca 0.00 0.50 -0.29 0.00 0.02 0.00 0.00 55.36 55.59 3ggx s GLN 18 Cb 0.00 -3.20 -0.09 0.00 1.00 0.00 0.00 33.01 30.72 3ggx s GLN 18 CO 0.00 0.66 0.90 -0.51 -2.12 0.00 0.00 175.29 174.22 3ggx s LEU 19 N -1.18 4.64 0.24 2.90 1.43 -1.26 -1.77 118.68 123.68 3ggx s LEU 19 Ca 0.26 1.88 -0.07 0.00 -1.03 0.00 0.00 54.13 55.17 3ggx s LEU 19 Cb -0.17 -3.54 -0.02 0.00 0.03 0.00 0.00 46.19 42.49 3ggx s LEU 19 CO 0.16 0.17 0.34 -0.54 0.23 0.00 0.00 176.35 176.70 3ggx s LYS 20 N -1.15 1.45 -0.08 1.70 1.02 -0.54 -4.99 119.74 117.14 3ggx s LYS 20 Ca 0.40 -1.45 0.04 0.00 0.02 0.00 0.00 55.97 54.97 3ggx s LYS 20 Cb -0.25 0.39 -0.01 0.00 -0.52 0.00 0.00 37.83 37.43 3ggx s LYS 20 CO 0.31 -0.56 -0.21 -2.00 -0.92 0.00 0.00 175.35 171.97 3ggx s GLU 21 N -3.98 2.83 -0.01 1.68 2.12 -1.26 -0.71 118.70 119.37 3ggx s GLU 21 Ca 0.30 -0.82 -0.01 0.00 0.36 0.00 0.00 54.97 54.80 3ggx s GLU 21 Cb 0.02 -2.33 0.00 0.00 0.26 0.00 0.00 34.13 32.09 3ggx s GLU 21 CO 0.11 0.34 0.02 0.00 -0.54 0.00 0.00 175.26 175.19 3ggx s ALA 22 N -0.03 -0.04 0.21 6.30 0.00 -0.52 -4.21 121.76 123.48 3ggx s ALA 22 Ca -0.06 0.06 -0.30 0.00 0.00 0.00 0.00 51.96 51.66 3ggx s ALA 22 Cb -0.15 -0.04 -0.09 0.00 0.00 0.00 0.00 23.12 22.85 3ggx s ALA 22 CO 0.05 -0.01 1.21 -1.17 0.00 0.00 0.00 175.76 175.84 3ggx s LEU 23 N 0.06 4.46 -0.63 0.00 2.96 0.56 -1.72 118.68 124.37 3ggx s LEU 23 Ca -0.00 2.31 -0.21 0.00 -0.22 0.00 0.00 54.13 56.00 3ggx s LEU 23 Cb -0.01 -3.61 0.08 0.00 0.50 0.00 0.00 46.19 43.15 3ggx s LEU 23 CO -0.00 -0.38 0.87 -0.76 -1.32 0.00 0.00 176.35 174.76 3ggx s LEU 24 N -0.53 4.76 -0.63 -0.68 1.43 -0.68 -1.26 118.68 121.09 3ggx s LEU 24 Ca 0.52 -1.15 -0.06 0.00 -1.03 0.00 0.00 54.13 52.41 3ggx s LEU 24 Cb -0.34 -2.38 0.16 0.00 0.03 0.00 0.00 46.19 43.67 3ggx s LEU 24 CO 0.39 -1.32 0.47 -0.62 0.23 0.00 0.00 176.35 175.50 3ggx s ASP 25 N 3.66 5.56 0.51 2.29 -1.08 -0.74 -4.85 116.67 122.02 3ggx s ASP 25 Ca 0.18 -2.65 0.28 0.00 -0.52 0.00 0.00 52.55 49.84 3ggx s ASP 25 Cb -0.20 -1.93 1.37 0.00 -1.46 0.00 0.00 42.92 40.70 3ggx s ASP 25 CO 0.09 -0.46 2.03 0.71 0.52 0.00 0.00 175.17 178.06 3ggx h THR 26 N 5.38 0.51 0.00 1.71 1.35 -1.95 -0.50 112.91 119.41 3ggx h THR 26 Ca -0.03 -0.64 0.00 0.00 -0.55 0.00 0.00 66.41 65.20 3ggx h THR 26 Cb 0.99 1.43 0.00 0.00 -1.73 0.00 0.00 68.15 68.84 3ggx h THR 26 CO 0.74 0.13 0.00 0.61 -0.25 0.00 0.00 175.52 176.75 3ggx n GLY 27 N -0.49 -0.91 3.67 5.82 0.00 -1.26 -4.75 105.19 107.27 3ggx n GLY 27 Ca -0.01 0.19 -0.32 0.00 0.00 0.00 0.00 46.02 45.87 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 -3.52 3.23 0.01 4.61 0.00 -0.20 -5.00 121.76 120.89 3ggx s ALA 28 Ca -0.02 -0.97 -0.10 0.00 0.00 0.00 0.00 51.96 50.87 3ggx s ALA 28 Cb 0.06 -1.29 -0.31 0.00 0.00 0.00 0.00 23.12 21.58 3ggx s ALA 28 CO 0.22 0.64 0.88 -0.44 0.00 0.00 0.00 175.76 177.06 3ggx h ASP 29 N 4.32 0.61 -2.25 0.00 3.32 -1.86 -0.65 116.42 119.92 3ggx h ASP 29 Ca -0.49 -0.77 -0.58 0.00 0.02 0.00 0.00 57.03 55.21 3ggx h ASP 29 Cb 1.17 -0.20 -0.12 0.00 0.22 0.00 0.00 39.33 40.41 3ggx h ASP 29 CO 0.57 1.62 -0.70 -1.81 -1.72 0.00 0.00 179.24 177.20 3ggx s ASP 30 N -7.29 4.09 -0.32 6.45 1.01 -1.26 -2.92 116.67 116.43 3ggx s ASP 30 Ca -0.10 -0.82 -0.19 0.00 0.71 0.00 0.00 52.55 52.15 3ggx s ASP 30 Cb 0.06 -0.59 -0.01 0.00 1.01 0.00 0.00 42.92 43.39 3ggx s ASP 30 CO 0.89 0.02 0.57 -0.89 0.21 0.00 0.00 175.17 175.97 3ggx s THR 31 N -2.38 4.98 -0.22 -1.27 2.01 -1.26 -3.36 115.64 114.15 3ggx s THR 31 Ca 0.30 0.65 -0.01 0.00 0.31 0.00 0.00 61.69 62.95 3ggx s THR 31 Cb -0.06 -3.96 0.02 0.00 0.01 0.00 0.00 72.50 68.51 3ggx s THR 31 CO 0.17 -0.14 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.16 3ggx s VAL 32 N 2.49 2.60 0.08 3.82 1.01 -0.63 -0.34 120.40 129.43 3ggx s VAL 32 Ca 0.22 -0.95 0.01 0.00 0.00 0.00 0.00 61.98 61.26 3ggx s VAL 32 Cb -0.15 -2.23 -0.04 0.00 0.00 0.00 0.00 36.38 33.96 3ggx s VAL 32 CO 0.12 0.34 0.20 -0.76 0.00 0.00 0.00 175.10 175.01 3ggx s LEU 33 N 1.32 4.24 1.00 3.92 1.43 0.02 0.31 118.68 130.92 3ggx s LEU 33 Ca 0.02 0.19 -0.11 0.00 -1.03 0.00 0.00 54.13 53.20 3ggx s LEU 33 Cb -0.15 -2.85 0.19 0.00 0.03 0.00 0.00 46.19 43.41 3ggx s LEU 33 CO -0.07 0.15 1.09 -1.61 0.23 0.00 0.00 176.35 176.13 3ggx s GLU 34 N -2.64 0.36 0.06 1.70 2.02 -1.26 -1.42 118.70 117.51 3ggx s GLU 34 Ca 0.34 1.08 -0.35 0.00 0.02 0.00 0.00 54.97 56.06 3ggx s GLU 34 Cb -0.12 -1.69 -0.15 0.00 0.10 0.00 0.00 34.13 32.27 3ggx s GLU 34 CO 0.27 -2.93 1.56 -1.91 0.02 0.00 0.00 175.26 172.27 3ggx n GLU 35 N -4.39 1.73 -3.82 1.61 4.07 -1.22 -4.46 120.64 114.16 3ggx n GLU 35 Ca 0.07 0.63 -0.08 0.00 -0.06 0.00 0.00 57.16 57.72 3ggx n GLU 35 Cb 0.54 -2.36 0.02 0.00 -0.06 0.00 0.00 31.44 29.58 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 1.49 2.12 -0.30 5.31 0.23 -1.26 -5.04 119.30 121.86 3ggx s MET 36 Ca 0.85 -1.36 -0.12 0.00 -1.03 0.00 0.00 55.69 54.03 3ggx s MET 36 Cb -0.81 0.60 -0.04 0.00 -1.53 0.00 0.00 34.83 33.05 3ggx s MET 36 CO 0.45 -0.99 0.20 -1.12 -2.03 0.00 0.00 175.02 171.54 3ggx s SER 37 N -3.10 6.02 -0.18 -1.18 0.01 -1.26 -5.06 113.70 108.96 3ggx s SER 37 Ca 0.16 -0.14 0.01 0.00 1.31 0.00 0.00 55.95 57.29 3ggx s SER 37 Cb -0.05 -2.12 0.02 0.00 0.21 0.00 0.00 66.02 64.08 3ggx s SER 37 CO 0.11 -0.11 -0.20 -0.76 0.41 0.00 0.00 173.24 172.69 3ggx s LEU 38 N 1.75 2.13 0.62 2.44 1.43 -1.26 -4.99 118.68 120.80 3ggx s LEU 38 Ca 0.07 -0.65 -0.17 0.00 -1.03 0.00 0.00 54.13 52.35 3ggx s LEU 38 Cb -0.16 -1.48 -0.02 0.00 0.03 0.00 0.00 46.19 44.55 3ggx s LEU 38 CO 0.11 0.00 1.12 -2.16 0.23 0.00 0.00 176.35 175.65 3ggx s PRO 39 N 1.28 2.99 0.00 1.29 0.04 -1.26 -4.89 135.00 134.45 3ggx s PRO 39 Ca 0.05 1.48 0.00 0.00 0.04 0.00 0.00 61.00 62.57 3ggx s PRO 39 Cb -0.13 -1.97 0.00 0.00 0.04 0.00 0.00 34.50 32.44 3ggx s PRO 39 CO -0.13 -1.12 0.00 0.41 0.04 0.00 0.00 177.00 176.21 3ggx n GLY 40 N -0.24 2.73 3.74 0.56 0.00 -1.26 -5.05 105.19 105.67 3ggx n GLY 40 Ca 0.11 -1.94 -0.33 0.00 0.00 0.00 0.00 46.02 43.86 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 -3.01 2.28 -0.06 1.61 0.52 -1.26 -5.06 118.95 113.98 3ggx s ARG 41 Ca 0.00 1.53 -0.10 0.00 -0.52 0.00 0.00 55.73 56.64 3ggx s ARG 41 Cb 0.00 -1.87 0.02 0.00 0.52 0.00 0.00 34.95 33.62 3ggx s ARG 41 CO 0.00 -1.68 0.24 1.67 0.02 0.00 0.00 175.30 175.56 3ggx s TRP 42 N -2.30 -0.19 0.06 -0.53 1.48 -1.26 -4.51 118.94 111.69 3ggx s TRP 42 Ca 0.69 0.42 0.03 0.00 -1.06 0.00 0.00 56.10 56.18 3ggx s TRP 42 Cb -0.24 0.07 -0.04 0.00 -1.16 0.00 0.00 33.47 32.10 3ggx s TRP 42 CO 0.46 -0.23 0.04 0.15 -4.06 0.00 0.00 176.95 173.32 3ggx s LYS 43 N -0.52 2.79 0.24 3.25 1.02 -0.89 -4.93 119.74 120.71 3ggx s LYS 43 Ca -0.06 -0.69 -0.30 0.00 0.02 0.00 0.00 55.97 54.94 3ggx s LYS 43 Cb -0.04 -2.68 -0.09 0.00 -0.52 0.00 0.00 37.83 34.50 3ggx s LYS 43 CO 0.01 0.58 1.01 -1.25 -0.92 0.00 0.00 175.35 174.79 3ggx s PRO 44 N -2.14 4.75 0.24 -1.68 0.04 -1.26 -0.19 135.00 134.76 3ggx s PRO 44 Ca 0.26 1.63 0.01 0.00 0.04 0.00 0.00 61.00 62.93 3ggx s PRO 44 Cb -0.12 -3.25 -0.04 0.00 0.04 0.00 0.00 34.50 31.13 3ggx s PRO 44 CO 0.18 0.35 0.14 0.21 0.04 0.00 0.00 177.00 177.91 3ggx s LYS 45 N -1.14 1.37 -0.03 4.56 2.20 -0.32 -4.87 119.74 121.52 3ggx s LYS 45 Ca 0.43 -1.74 0.01 0.00 -0.36 0.00 0.00 55.97 54.31 3ggx s LYS 45 Cb -0.28 0.07 0.01 0.00 -1.51 0.00 0.00 37.83 36.11 3ggx s LYS 45 CO 0.35 -0.39 -0.05 -1.64 -0.36 0.00 0.00 175.35 173.27 3ggx s MET 46 N -4.01 0.64 0.21 4.03 -1.94 -1.26 -1.99 119.30 114.98 3ggx s MET 46 Ca 0.38 -0.13 0.04 0.00 -1.71 0.00 0.00 55.69 54.28 3ggx s MET 46 Cb 0.07 -0.66 -0.05 0.00 2.01 0.00 0.00 34.83 36.20 3ggx s MET 46 CO 0.15 -0.00 -0.05 0.96 -0.01 0.00 0.00 175.02 176.07 3ggx s ILE 47 N 0.52 1.20 -0.06 2.53 -4.36 -1.04 -5.00 121.20 114.99 3ggx s ILE 47 Ca -0.06 -2.07 -0.03 0.00 -0.26 0.00 0.00 60.65 58.23 3ggx s ILE 47 Cb -0.10 -2.21 0.03 0.00 1.25 0.00 0.00 42.46 41.43 3ggx s ILE 47 CO -0.00 -0.45 0.13 -0.83 0.24 0.00 0.00 174.94 174.03 3ggx s GLY 48 N -3.29 -0.04 0.00 6.27 0.00 -1.26 -0.84 107.32 108.16 3ggx s GLY 48 Ca 0.25 0.55 0.00 0.00 0.00 0.00 0.00 44.72 45.52 3ggx s GLY 48 CO 0.07 0.76 0.00 0.61 0.00 0.00 0.00 173.10 174.54 3ggx n GLY 49 N 3.83 2.36 0.06 0.20 0.00 0.33 -4.94 105.19 107.03 3ggx n GLY 49 Ca -0.22 -1.48 -0.13 0.00 0.00 0.00 0.00 46.02 44.19 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 1.30 -2.70 -0.61 6.09 -2.03 -3.36 117.51 116.20 3ggx h ILE 50 Ca 0.00 -0.88 -0.72 0.00 -1.37 0.00 0.00 64.86 61.88 3ggx h ILE 50 Cb 0.00 1.87 -0.34 0.00 0.47 0.00 0.00 36.82 38.82 3ggx h ILE 50 CO 0.00 0.23 0.19 0.61 -3.07 0.00 0.00 178.15 176.11 3ggx n GLY 51 N -0.09 4.93 6.42 8.18 0.00 -1.26 -5.04 105.19 118.33 3ggx n GLY 51 Ca -0.08 -2.70 0.00 0.00 0.00 0.00 0.00 46.02 43.24 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 1.26 -1.59 3.61 -0.02 0.00 -1.26 -5.00 105.19 102.19 3ggx n GLY 52 Ca 0.27 -1.38 -0.24 0.00 0.00 0.00 0.00 46.02 44.67 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 0.00 2.56 0.14 1.61 0.40 -1.26 -0.51 117.98 120.91 3ggx s PHE 53 Ca 0.00 -0.33 0.01 0.00 -0.60 0.00 0.00 56.93 56.01 3ggx s PHE 53 Cb 0.00 -1.28 -0.04 0.00 0.51 0.00 0.00 43.02 42.21 3ggx s PHE 53 CO 0.00 0.58 -0.01 0.96 0.70 0.00 0.00 175.22 177.45 3ggx s ILE 54 N -2.44 0.58 -0.08 0.64 -4.36 -0.02 -4.97 121.20 110.56 3ggx s ILE 54 Ca 0.33 -1.95 -0.03 0.00 -0.26 0.00 0.00 60.65 58.74 3ggx s ILE 54 Cb -0.04 -1.96 -0.04 0.00 1.25 0.00 0.00 42.46 41.68 3ggx s ILE 54 CO 0.19 -0.61 0.05 -0.54 0.24 0.00 0.00 174.94 174.27 3ggx s LYS 55 N -3.91 3.10 0.02 0.37 1.02 -1.26 -2.50 119.74 116.59 3ggx s LYS 55 Ca 0.20 -0.36 -0.05 0.00 0.02 0.00 0.00 55.97 55.78 3ggx s LYS 55 Cb 0.06 -2.90 -0.01 0.00 -0.52 0.00 0.00 37.83 34.46 3ggx s LYS 55 CO 0.01 0.71 0.08 0.14 -0.92 0.00 0.00 175.35 175.37 3ggx s VAL 56 N -0.98 0.11 -0.49 3.17 -7.23 -0.84 -4.58 120.40 109.56 3ggx s VAL 56 Ca 0.15 -0.93 -0.23 0.00 -1.81 0.00 0.00 61.98 59.17 3ggx s VAL 56 Cb -0.12 -0.62 0.04 0.00 0.56 0.00 0.00 36.38 36.24 3ggx s VAL 56 CO 0.05 -0.51 0.80 -0.13 -0.31 0.00 0.00 175.10 174.99 3ggx s ARG 57 N -1.98 3.32 -0.29 4.82 0.52 -0.18 -1.18 118.95 123.97 3ggx s ARG 57 Ca -0.10 -0.33 -0.29 0.00 -0.52 0.00 0.00 55.73 54.49 3ggx s ARG 57 Cb -0.05 -4.01 0.01 0.00 0.52 0.00 0.00 34.95 31.43 3ggx s ARG 57 CO -0.02 -1.25 1.08 -1.14 0.02 0.00 0.00 175.30 173.99 3ggx s GLN 58 N 3.36 4.11 -0.19 3.54 0.74 0.73 -1.84 119.66 130.10 3ggx s GLN 58 Ca 0.27 1.17 -0.07 0.00 0.05 0.00 0.00 55.36 56.77 3ggx s GLN 58 Cb -0.14 -3.72 -0.04 0.00 1.10 0.00 0.00 33.01 30.21 3ggx s GLN 58 CO 0.19 -0.84 0.06 0.71 -0.55 0.00 0.00 175.29 174.86 3ggx s TYR 59 N 3.57 3.21 0.30 1.67 1.51 0.12 -2.09 117.35 125.64 3ggx s TYR 59 Ca 0.46 -0.01 -0.10 0.00 -1.01 0.00 0.00 57.07 56.41 3ggx s TYR 59 Cb -0.13 -2.10 -0.07 0.00 -0.11 0.00 0.00 41.96 39.55 3ggx s TYR 59 CO 0.13 0.07 0.64 -0.51 -1.11 0.00 0.00 175.55 174.78 3ggx s ASP 60 N 0.56 6.60 -0.44 2.29 1.01 -1.26 -1.61 116.67 123.83 3ggx s ASP 60 Ca 0.03 1.02 -0.33 0.00 0.71 0.00 0.00 52.55 53.97 3ggx s ASP 60 Cb -0.13 -2.27 0.05 0.00 1.01 0.00 0.00 42.92 41.58 3ggx s ASP 60 CO 0.01 -0.20 0.64 1.67 0.21 0.00 0.00 175.17 177.50 3ggx n GLN 61 N -0.60 -2.03 -4.23 8.23 7.27 -1.02 -4.91 117.38 120.09 3ggx n GLN 61 Ca 0.01 1.60 -0.22 0.00 0.07 0.00 0.00 57.00 58.46 3ggx n GLN 61 Cb 0.53 -2.94 -0.17 0.00 2.41 0.00 0.00 30.24 30.08 3ggx n GLN 61 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 3ggx s ILE 62 N -1.74 0.71 0.30 1.69 -1.09 0.21 -4.79 121.20 116.49 3ggx s ILE 62 Ca 0.35 -0.21 -0.25 0.00 -2.23 0.00 0.00 60.65 58.31 3ggx s ILE 62 Cb -0.05 -0.71 -0.09 0.00 -1.58 0.00 0.00 42.46 40.03 3ggx s ILE 62 CO 0.84 0.27 0.89 -0.22 -1.23 0.00 0.00 174.94 175.49 3ggx s LEU 63 N 0.97 4.34 -0.29 2.97 2.96 -1.26 -1.79 118.68 126.58 3ggx s LEU 63 Ca -0.10 1.74 -0.14 0.00 -0.22 0.00 0.00 54.13 55.41 3ggx s LEU 63 Cb -0.14 -3.91 0.11 0.00 0.50 0.00 0.00 46.19 42.75 3ggx s LEU 63 CO 0.00 -0.04 0.75 -0.51 -1.32 0.00 0.00 176.35 175.23 3ggx s ILE 64 N -1.59 -0.34 -0.37 6.68 2.07 -0.68 -4.21 121.20 122.75 3ggx s ILE 64 Ca 0.48 0.00 -0.16 0.00 -1.41 0.00 0.00 60.65 59.56 3ggx s ILE 64 Cb -0.18 -1.00 0.00 0.00 0.13 0.00 0.00 42.46 41.41 3ggx s ILE 64 CO 0.23 0.00 0.41 -0.70 -1.91 0.00 0.00 174.94 172.97 3ggx s GLU 65 N 2.03 3.38 -0.49 3.50 2.12 -0.98 -2.00 118.70 126.25 3ggx s GLU 65 Ca -0.08 -0.53 -0.15 0.00 0.36 0.00 0.00 54.97 54.57 3ggx s GLU 65 Cb -0.07 -3.87 0.09 0.00 0.26 0.00 0.00 34.13 30.55 3ggx s GLU 65 CO -0.19 -0.67 0.42 0.42 -0.54 0.00 0.00 175.26 174.71 3ggx s ILE 66 N 2.10 5.14 -1.25 -3.70 1.01 0.17 -1.53 121.20 123.14 3ggx s ILE 66 Ca 0.12 -1.25 -0.02 0.00 0.00 0.00 0.00 60.65 59.50 3ggx s ILE 66 Cb -0.17 -4.16 0.00 0.00 0.01 0.00 0.00 42.46 38.15 3ggx s ILE 66 CO 0.13 -0.68 1.03 0.00 0.00 0.00 0.00 174.94 175.41 3ggx n GLY 68 N -1.36 2.03 3.56 0.00 0.00 -1.26 -5.00 105.19 103.15 3ggx n GLY 68 Ca -0.22 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.46 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 -2.47 3.04 0.23 1.61 4.02 -0.52 -5.10 115.29 116.11 3ggx s HIS 69 Ca 0.00 -0.12 -0.26 0.00 1.02 0.00 0.00 55.06 55.70 3ggx s HIS 69 Cb 0.00 -1.88 -0.09 0.00 -1.02 0.00 0.00 32.58 29.60 3ggx s HIS 69 CO 0.00 0.15 0.85 0.15 1.02 0.00 0.00 174.74 176.91 3ggx s LYS 70 N -0.13 4.61 -0.00 1.40 1.02 -1.26 0.45 119.74 125.81 3ggx s LYS 70 Ca 0.03 1.24 -0.13 0.00 0.02 0.00 0.00 55.97 57.14 3ggx s LYS 70 Cb -0.13 -3.10 0.02 0.00 -0.52 0.00 0.00 37.83 34.09 3ggx s LYS 70 CO 0.02 0.46 0.26 0.00 -0.92 0.00 0.00 175.35 175.18 3ggx s ALA 71 N -1.32 -0.65 -0.08 5.17 0.00 -0.85 -4.81 121.76 119.21 3ggx s ALA 71 Ca 0.42 0.17 -0.00 0.00 0.00 0.00 0.00 51.96 52.55 3ggx s ALA 71 Cb -0.22 0.11 0.02 0.00 0.00 0.00 0.00 23.12 23.03 3ggx s ALA 71 CO 0.26 -0.26 -0.05 0.42 0.00 0.00 0.00 175.76 176.13 3ggx s ILE 72 N -1.47 0.72 0.00 0.00 -1.09 -1.26 -1.69 121.20 116.40 3ggx s ILE 72 Ca -0.13 -0.13 0.00 0.00 -2.23 0.00 0.00 60.65 58.16 3ggx s ILE 72 Cb -0.05 -0.78 0.00 0.00 -1.58 0.00 0.00 42.46 40.05 3ggx s ILE 72 CO 0.03 0.30 0.00 0.61 -1.23 0.00 0.00 174.94 174.65 3ggx n GLY 73 N 4.74 0.95 3.80 6.18 0.00 -0.74 -4.78 105.19 115.34 3ggx n GLY 73 Ca -0.14 -0.44 -0.39 0.00 0.00 0.00 0.00 46.02 45.06 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 -1.55 4.71 -0.02 2.61 2.01 -1.26 -0.62 115.64 121.52 3ggx s THR 74 Ca 0.00 1.28 0.01 0.00 0.31 0.00 0.00 61.69 63.29 3ggx s THR 74 Cb 0.00 -3.93 0.01 0.00 0.01 0.00 0.00 72.50 68.58 3ggx s THR 74 CO 0.00 0.54 -0.05 -0.69 -0.69 0.00 0.00 174.62 173.73 3ggx s VAL 75 N -1.03 0.42 -0.33 3.82 1.01 -0.63 -4.43 120.40 119.23 3ggx s VAL 75 Ca 0.30 -0.17 -0.02 0.00 0.00 0.00 0.00 61.98 62.09 3ggx s VAL 75 Cb -0.20 -0.39 0.07 0.00 0.00 0.00 0.00 36.38 35.85 3ggx s VAL 75 CO 0.20 0.15 0.05 -0.76 0.00 0.00 0.00 175.10 174.73 3ggx s LEU 76 N 0.24 4.25 0.02 3.92 1.43 0.54 0.11 118.68 129.20 3ggx s LEU 76 Ca -0.03 -1.49 -0.20 0.00 -1.03 0.00 0.00 54.13 51.39 3ggx s LEU 76 Cb -0.06 -1.74 -0.06 0.00 0.03 0.00 0.00 46.19 44.36 3ggx s LEU 76 CO -0.00 -0.33 0.57 -0.69 0.23 0.00 0.00 176.35 176.12 3ggx s VAL 77 N 1.21 4.86 -1.61 -1.59 1.01 -0.77 -0.80 120.40 122.71 3ggx s VAL 77 Ca -0.01 1.19 0.00 0.00 0.00 0.00 0.00 61.98 63.16 3ggx s VAL 77 Cb -0.20 -3.90 0.00 0.00 0.00 0.00 0.00 36.38 32.28 3ggx s VAL 77 CO -0.02 0.48 0.00 0.61 0.00 0.00 0.00 175.10 176.17 3ggx n GLY 78 N 2.16 -1.46 3.06 4.51 0.00 -0.51 -1.01 105.19 111.94 3ggx n GLY 78 Ca -0.09 -1.01 -0.42 0.00 0.00 0.00 0.00 46.02 44.49 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 -0.14 3.06 -4.43 1.61 -0.04 -1.26 -3.40 135.00 130.40 3ggx n PRO 79 Ca 0.00 -2.96 -0.31 0.00 -0.04 0.00 0.00 63.50 60.19 3ggx n PRO 79 Cb 0.00 -3.32 -0.11 0.00 -0.04 0.00 0.00 33.50 30.03 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 3.25 3.22 -1.01 0.52 -1.32 -1.26 -5.03 115.64 114.01 3ggx s THR 80 Ca 0.49 -1.14 0.20 0.00 -1.21 0.00 0.00 61.69 60.03 3ggx s THR 80 Cb 0.09 -2.43 0.17 0.00 -1.51 0.00 0.00 72.50 68.82 3ggx s THR 80 CO -0.02 0.25 1.64 -2.65 -2.21 0.00 0.00 174.62 171.63 3ggx n PRO 81 N 1.19 0.01 -3.85 7.08 -0.02 -1.26 -4.58 135.00 133.56 3ggx n PRO 81 Ca -0.15 0.15 -0.11 0.00 -2.02 0.00 0.00 63.50 61.38 3ggx n PRO 81 Cb 0.52 -1.50 -0.09 0.00 -0.02 0.00 0.00 33.50 32.41 3ggx n PRO 81 CO 0.00 0.00 0.00 0.14 1.98 0.00 0.00 175.50 177.62 3ggx s VAL 82 N -2.99 0.10 0.14 -1.45 -7.23 -1.26 -5.07 120.40 102.63 3ggx s VAL 82 Ca 0.10 -0.82 -0.30 0.00 -1.81 0.00 0.00 61.98 59.15 3ggx s VAL 82 Cb 0.13 -0.75 -0.07 0.00 0.56 0.00 0.00 36.38 36.24 3ggx s VAL 82 CO 0.36 -0.45 1.25 0.20 -0.31 0.00 0.00 175.10 176.15 3ggx s ASN 83 N -1.83 7.01 -0.11 4.85 0.01 -1.26 -4.47 114.94 119.14 3ggx s ASN 83 Ca -0.08 2.20 0.02 0.00 -0.71 0.00 0.00 52.86 54.29 3ggx s ASN 83 Cb -0.03 -2.59 0.01 0.00 0.41 0.00 0.00 41.25 39.05 3ggx s ASN 83 CO -0.02 -0.47 -0.18 -0.63 -1.51 0.00 0.00 177.10 174.30 3ggx s ILE 84 N 0.52 1.67 -0.38 0.60 1.01 0.15 -0.32 121.20 124.45 3ggx s ILE 84 Ca 0.57 -0.75 -0.15 0.00 0.00 0.00 0.00 60.65 60.32 3ggx s ILE 84 Cb -0.33 -1.50 0.00 0.00 0.01 0.00 0.00 42.46 40.64 3ggx s ILE 84 CO 0.33 0.47 0.31 -0.63 0.00 0.00 0.00 174.94 175.43 3ggx s ILE 85 N 0.88 5.23 0.69 2.92 -1.09 -0.39 -1.61 121.20 127.83 3ggx s ILE 85 Ca -0.08 -0.37 0.03 0.00 -2.23 0.00 0.00 60.65 58.00 3ggx s ILE 85 Cb -0.15 -3.87 0.13 0.00 -1.58 0.00 0.00 42.46 36.98 3ggx s ILE 85 CO -0.01 -0.21 0.95 -0.83 -1.23 0.00 0.00 174.94 173.62 3ggx s GLY 86 N 1.72 1.74 0.43 6.18 0.00 -1.21 -1.78 107.32 114.39 3ggx s GLY 86 Ca 0.07 -1.94 0.17 0.00 0.00 0.00 0.00 44.72 43.02 3ggx s GLY 86 CO 0.11 -1.37 1.90 3.21 0.00 0.00 0.00 173.10 176.94 3ggx h ARG 87 N -0.36 0.37 -0.47 2.90 3.08 -1.18 -0.97 114.38 117.74 3ggx h ARG 87 Ca -0.33 -0.02 0.10 0.00 0.07 0.00 0.00 59.98 59.80 3ggx h ARG 87 Cb 1.27 -0.08 -0.02 0.00 0.08 0.00 0.00 29.97 31.21 3ggx h ARG 87 CO 0.39 0.24 0.32 -2.95 -1.07 0.00 0.00 179.97 176.90 3ggx h ASN 88 N 0.38 0.17 0.00 7.04 -1.07 -1.81 -0.81 115.58 119.48 3ggx h ASN 88 Ca 0.41 0.00 -0.13 0.00 0.07 0.00 0.00 56.30 56.65 3ggx h ASN 88 Cb 1.02 -0.03 -0.02 0.00 -2.07 0.00 0.00 38.32 37.21 3ggx h ASN 88 CO -0.13 0.10 -2.05 0.18 0.07 0.00 0.00 177.43 175.60 3ggx n LEU 89 N -4.45 0.00 -0.09 6.14 4.77 -0.48 -4.26 117.00 118.63 3ggx n LEU 89 Ca 0.07 0.00 -0.11 0.00 -0.03 0.00 0.00 56.01 55.95 3ggx n LEU 89 Cb 0.40 0.18 -0.04 0.00 -2.33 0.00 0.00 43.42 41.64 3ggx n LEU 89 CO 0.35 0.18 0.79 -0.07 -1.33 0.00 0.00 177.39 177.31 3ggx h LEU 90 N 0.00 0.46 -0.76 2.23 3.38 -0.61 -2.89 115.31 117.12 3ggx h LEU 90 Ca -0.19 -0.28 0.14 0.00 0.09 0.00 0.00 57.88 57.64 3ggx h LEU 90 Cb 1.39 -0.12 -0.10 0.00 0.09 0.00 0.00 40.66 41.92 3ggx h LEU 90 CO 0.01 0.63 0.31 0.71 0.09 0.00 0.00 178.44 180.19 3ggx h THR 91 N 0.27 0.66 0.00 0.22 1.35 -1.39 -0.30 112.91 113.71 3ggx h THR 91 Ca 0.08 -0.16 0.00 0.00 -0.55 0.00 0.00 66.41 65.78 3ggx h THR 91 Cb 0.38 0.17 0.00 0.00 -1.73 0.00 0.00 68.15 66.96 3ggx h THR 91 CO 0.01 0.08 0.00 1.56 -0.25 0.00 0.00 175.52 176.92 3ggx h GLN 92 N 0.46 0.00 -0.32 4.72 4.20 -1.69 -2.10 115.11 120.38 3ggx h GLN 92 Ca 0.42 0.00 -0.06 0.00 0.06 0.00 0.00 58.65 59.07 3ggx h GLN 92 Cb 0.63 0.00 -0.04 0.00 0.30 0.00 0.00 27.48 28.38 3ggx h GLN 92 CO -0.40 0.00 0.01 0.44 -0.67 0.00 0.00 178.83 178.21 3ggx n ILE 93 N -2.77 2.40 -3.61 2.54 -5.35 -0.24 -4.90 119.36 107.43 3ggx n ILE 93 Ca -0.01 -2.05 -0.23 0.00 -0.27 0.00 0.00 62.75 60.19 3ggx n ILE 93 Cb 0.16 -0.28 0.07 0.00 -1.74 0.00 0.00 39.64 37.86 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 -0.63 -0.48 3.72 3.28 0.00 -0.79 -4.99 105.19 105.30 3ggx n GLY 94 Ca 0.26 0.21 -0.39 0.00 0.00 0.00 0.00 46.02 46.09 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 0.78 0.48 -0.13 0.00 -4.23 -1.26 -4.62 115.64 106.67 3ggx s THR 96 Ca 0.36 -1.98 -0.05 0.00 -1.18 0.00 0.00 61.69 58.83 3ggx s THR 96 Cb -0.17 -2.39 -0.04 0.00 1.34 0.00 0.00 72.50 71.24 3ggx s THR 96 CO 0.17 -0.21 0.06 -0.76 -0.54 0.00 0.00 174.62 173.34 3ggx s LEU 97 N -3.22 3.85 -0.01 4.79 1.43 -1.26 -5.10 118.68 119.16 3ggx s LEU 97 Ca 0.32 0.19 0.02 0.00 -1.03 0.00 0.00 54.13 53.63 3ggx s LEU 97 Cb 0.07 -1.93 -0.00 0.00 0.03 0.00 0.00 46.19 44.36 3ggx s LEU 97 CO 0.09 0.31 -0.05 0.20 0.23 0.00 0.00 176.35 177.13 3ggx s ASN 98 N -0.44 0.60 0.00 2.29 0.01 -1.26 -5.29 114.94 110.84 3ggx s ASN 98 Ca 0.10 -0.09 0.00 0.00 -0.71 0.00 0.00 52.86 52.15 3ggx s ASN 98 Cb -0.12 -0.08 0.00 0.00 0.41 0.00 0.00 41.25 41.46 3ggx s ASN 98 CO 0.02 0.06 0.00 2.22 -1.51 0.00 0.00 177.10 177.89