#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 2.27 -0.30 0.54 0.74 -1.26 -5.07 119.66 116.58 3ggx s GLN 2 Ca 0.00 -1.95 -0.22 0.00 0.05 0.00 0.00 55.36 53.24 3ggx s GLN 2 Cb 0.00 -3.72 -0.01 0.00 1.10 0.00 0.00 33.01 30.38 3ggx s GLN 2 CO 0.00 -1.13 0.72 0.42 -0.55 0.00 0.00 175.29 174.75 3ggx s ILE 3 N 0.95 4.87 0.77 -2.34 1.01 -1.26 -5.07 121.20 120.14 3ggx s ILE 3 Ca 0.09 1.08 -0.13 0.00 0.00 0.00 0.00 60.65 61.70 3ggx s ILE 3 Cb -0.23 -4.07 0.19 0.00 0.01 0.00 0.00 42.46 38.36 3ggx s ILE 3 CO -0.03 -0.17 0.83 0.35 0.00 0.00 0.00 174.94 175.91 3ggx n THR 4 N 5.43 0.00 -2.03 2.92 -2.24 -1.26 -5.02 114.28 112.08 3ggx n THR 4 Ca 0.02 -0.48 0.05 0.00 -2.27 0.00 0.00 64.05 61.36 3ggx n THR 4 Cb 0.48 -1.38 0.08 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 1.46 0.05 3.22 4.77 -1.26 -4.74 117.00 120.50 3ggx n LEU 5 Ca 0.11 -2.49 -0.08 0.00 -0.03 0.00 0.00 56.01 53.52 3ggx n LEU 5 Cb 0.40 -0.19 0.06 0.00 -2.33 0.00 0.00 43.42 41.36 3ggx n LEU 5 CO 0.28 0.74 0.41 -0.50 -1.33 0.00 0.00 177.39 177.00 3ggx h TRP 6 N 0.75 0.49 -2.37 -1.77 4.06 -2.05 -3.44 115.95 111.61 3ggx h TRP 6 Ca -0.11 -0.20 -0.56 0.00 2.06 0.00 0.00 58.89 60.09 3ggx h TRP 6 Cb 1.48 -0.08 -0.14 0.00 -1.00 0.00 0.00 29.16 29.42 3ggx h TRP 6 CO 0.31 0.92 -0.72 -0.65 -3.56 0.00 0.00 178.44 174.74 3ggx s GLN 7 N -3.72 1.61 0.28 0.49 1.11 -1.26 -5.08 119.66 113.09 3ggx s GLN 7 Ca -0.05 -1.77 -0.30 0.00 0.01 0.00 0.00 55.36 53.24 3ggx s GLN 7 Cb 0.11 -1.51 -0.12 0.00 -1.01 0.00 0.00 33.01 30.49 3ggx s GLN 7 CO 0.83 0.21 1.63 0.54 0.01 0.00 0.00 175.29 178.51 3ggx n ARG 8 N -0.60 2.76 -0.51 2.91 1.74 -1.26 -4.82 116.66 116.88 3ggx n ARG 8 Ca -0.06 0.98 -0.13 0.00 -0.77 0.00 0.00 57.85 57.88 3ggx n ARG 8 Cb 0.61 -2.79 -0.03 0.00 -1.02 0.00 0.00 32.46 29.23 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 2.52 1.33 -2.81 5.56 -0.04 -1.26 -4.89 135.00 135.40 3ggx n PRO 9 Ca 0.10 -0.96 -0.41 0.00 -0.04 0.00 0.00 63.50 62.19 3ggx n PRO 9 Cb 0.37 -2.13 -0.04 0.00 -0.04 0.00 0.00 33.50 31.66 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 0.05 4.40 0.00 1.53 1.43 -1.26 -1.27 118.68 123.56 3ggx s LEU 10 Ca 0.29 1.58 0.00 0.00 -1.03 0.00 0.00 54.13 54.97 3ggx s LEU 10 Cb 0.10 -3.44 0.00 0.00 0.03 0.00 0.00 46.19 42.88 3ggx s LEU 10 CO -0.02 -0.15 0.00 1.33 0.23 0.00 0.00 176.35 177.74 3ggx n VAL 11 N 3.45 0.00 -4.24 -1.59 0.24 0.24 -4.95 118.33 111.48 3ggx n VAL 11 Ca 0.03 -0.00 -0.34 0.00 -2.04 0.00 0.00 64.34 61.99 3ggx n VAL 11 Cb 0.51 -0.00 -0.15 0.00 -1.47 0.00 0.00 33.84 32.72 3ggx n VAL 11 CO 0.00 0.00 0.00 -0.89 -2.14 0.00 0.00 176.83 173.80 3ggx s THR 12 N -0.99 2.68 0.35 3.34 2.01 -1.26 -2.13 115.64 119.64 3ggx s THR 12 Ca 0.00 -0.74 0.08 0.00 0.31 0.00 0.00 61.69 61.34 3ggx s THR 12 Cb -0.00 -2.16 -0.05 0.00 0.01 0.00 0.00 72.50 70.30 3ggx s THR 12 CO 0.00 0.50 0.10 0.27 -0.69 0.00 0.00 174.62 174.79 3ggx s ILE 13 N 1.13 2.76 -0.07 1.82 -4.36 0.75 -2.69 121.20 120.55 3ggx s ILE 13 Ca 0.01 -1.80 -0.01 0.00 -0.26 0.00 0.00 60.65 58.58 3ggx s ILE 13 Cb -0.14 -2.91 0.03 0.00 1.25 0.00 0.00 42.46 40.68 3ggx s ILE 13 CO -0.05 -0.16 0.01 -0.75 0.24 0.00 0.00 174.94 174.23 3ggx s LYS 14 N -3.80 0.49 -0.02 0.37 2.20 0.19 -1.36 119.74 117.79 3ggx s LYS 14 Ca 0.37 0.14 -0.05 0.00 -0.36 0.00 0.00 55.97 56.08 3ggx s LYS 14 Cb -0.01 -0.92 0.00 0.00 -1.51 0.00 0.00 37.83 35.40 3ggx s LYS 14 CO 0.21 -0.32 0.11 -1.50 -0.36 0.00 0.00 175.35 173.50 3ggx s ILE 15 N 2.01 0.04 -0.88 5.43 2.07 -0.39 -1.60 121.20 127.88 3ggx s ILE 15 Ca 0.05 -0.35 -0.18 0.00 -1.41 0.00 0.00 60.65 58.76 3ggx s ILE 15 Cb -0.12 -0.28 0.02 0.00 0.13 0.00 0.00 42.46 42.22 3ggx s ILE 15 CO -0.05 -0.19 0.34 0.61 -1.91 0.00 0.00 174.94 173.74 3ggx n GLY 16 N 2.30 -0.43 3.75 1.50 0.00 -1.26 0.12 105.19 111.17 3ggx n GLY 16 Ca -0.17 0.20 0.00 0.00 0.00 0.00 0.00 46.02 46.04 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 -1.82 0.00 3.84 -0.02 0.00 -1.26 -4.93 105.19 101.00 3ggx n GLY 17 Ca -0.11 0.00 -0.36 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 -1.24 3.35 -0.38 1.61 -0.21 0.12 -5.07 119.66 117.84 3ggx s GLN 18 Ca 0.00 -0.19 -0.24 0.00 0.02 0.00 0.00 55.36 54.95 3ggx s GLN 18 Cb 0.00 -3.11 0.01 0.00 1.00 0.00 0.00 33.01 30.92 3ggx s GLN 18 CO 0.00 0.76 0.85 -0.51 -2.12 0.00 0.00 175.29 174.28 3ggx s LEU 19 N -1.03 4.07 0.27 2.90 1.43 -1.26 -1.26 118.68 123.80 3ggx s LEU 19 Ca 0.15 0.37 0.11 0.00 -1.03 0.00 0.00 54.13 53.73 3ggx s LEU 19 Cb -0.12 -3.13 -0.05 0.00 0.03 0.00 0.00 46.19 42.93 3ggx s LEU 19 CO 0.04 -0.83 -0.11 -0.54 0.23 0.00 0.00 176.35 175.13 3ggx s LYS 20 N 3.33 1.95 -0.11 1.70 -0.14 -0.47 -4.96 119.74 121.06 3ggx s LYS 20 Ca 0.34 -1.58 -0.20 0.00 -1.36 0.00 0.00 55.97 53.17 3ggx s LYS 20 Cb -0.12 -1.96 -0.04 0.00 -1.68 0.00 0.00 37.83 34.03 3ggx s LYS 20 CO 0.19 0.35 0.56 -2.00 -0.76 0.00 0.00 175.35 173.69 3ggx s GLU 21 N -3.51 4.37 0.17 1.68 2.12 -1.26 -0.17 118.70 122.09 3ggx s GLU 21 Ca 0.30 0.60 0.07 0.00 0.36 0.00 0.00 54.97 56.31 3ggx s GLU 21 Cb -0.06 -3.45 -0.04 0.00 0.26 0.00 0.00 34.13 30.84 3ggx s GLU 21 CO 0.17 0.11 -0.16 0.00 -0.54 0.00 0.00 175.26 174.84 3ggx s ALA 22 N 0.75 1.86 -0.17 6.30 0.00 -0.91 -4.43 121.76 125.17 3ggx s ALA 22 Ca 0.30 -1.49 -0.07 0.00 0.00 0.00 0.00 51.96 50.70 3ggx s ALA 22 Cb -0.16 -0.12 -0.04 0.00 0.00 0.00 0.00 23.12 22.80 3ggx s ALA 22 CO 0.13 0.14 0.05 -1.17 0.00 0.00 0.00 175.76 174.91 3ggx s LEU 23 N -2.82 3.73 -0.47 0.00 2.96 0.75 0.80 118.68 123.63 3ggx s LEU 23 Ca 0.16 0.06 -0.29 0.00 -0.22 0.00 0.00 54.13 53.84 3ggx s LEU 23 Cb -0.04 -1.93 0.03 0.00 0.50 0.00 0.00 46.19 44.74 3ggx s LEU 23 CO 0.06 0.18 1.20 -0.76 -1.32 0.00 0.00 176.35 175.71 3ggx s LEU 24 N 0.31 3.61 -0.57 -0.68 1.43 -0.40 -1.46 118.68 120.92 3ggx s LEU 24 Ca 0.02 0.52 0.00 0.00 -1.03 0.00 0.00 54.13 53.64 3ggx s LEU 24 Cb -0.13 -3.53 0.14 0.00 0.03 0.00 0.00 46.19 42.71 3ggx s LEU 24 CO 0.01 -1.31 0.35 -0.62 0.23 0.00 0.00 176.35 175.01 3ggx s ASP 25 N 2.79 4.83 0.40 2.29 -1.08 0.15 -4.84 116.67 121.20 3ggx s ASP 25 Ca 0.50 -2.89 0.13 0.00 -0.52 0.00 0.00 52.55 49.78 3ggx s ASP 25 Cb -0.08 -1.76 0.81 0.00 -1.46 0.00 0.00 42.92 40.43 3ggx s ASP 25 CO 0.32 -0.31 1.88 0.71 0.52 0.00 0.00 175.17 178.28 3ggx h THR 26 N 5.43 1.22 -0.10 1.71 1.35 -1.93 0.13 112.91 120.72 3ggx h THR 26 Ca -0.05 -1.08 0.00 0.00 -0.55 0.00 0.00 66.41 64.74 3ggx h THR 26 Cb 0.93 1.58 0.00 0.00 -1.73 0.00 0.00 68.15 68.93 3ggx h THR 26 CO 0.70 0.31 0.00 0.61 -0.25 0.00 0.00 175.52 176.88 3ggx n GLY 27 N -0.63 -0.34 3.38 5.82 0.00 -1.26 -4.76 105.19 107.40 3ggx n GLY 27 Ca -0.02 -0.11 -0.34 0.00 0.00 0.00 0.00 46.02 45.55 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 -1.81 2.83 0.05 4.61 0.00 0.44 -5.00 121.76 122.88 3ggx s ALA 28 Ca 0.07 -1.00 -0.15 0.00 0.00 0.00 0.00 51.96 50.88 3ggx s ALA 28 Cb 0.04 -1.56 -0.31 0.00 0.00 0.00 0.00 23.12 21.29 3ggx s ALA 28 CO 0.04 -0.09 1.07 -0.44 0.00 0.00 0.00 175.76 176.35 3ggx h ASP 29 N 7.38 0.88 -1.86 0.00 3.32 -1.85 0.25 116.42 124.54 3ggx h ASP 29 Ca -0.35 -0.85 -0.53 0.00 0.02 0.00 0.00 57.03 55.33 3ggx h ASP 29 Cb 1.18 -0.28 -0.06 0.00 0.22 0.00 0.00 39.33 40.39 3ggx h ASP 29 CO 0.60 1.65 -0.50 -1.81 -1.72 0.00 0.00 179.24 177.45 3ggx s ASP 30 N -7.48 4.89 -0.24 6.45 1.01 -1.26 -3.16 116.67 116.88 3ggx s ASP 30 Ca -0.09 -0.68 -0.08 0.00 0.71 0.00 0.00 52.55 52.41 3ggx s ASP 30 Cb 0.05 -0.81 -0.03 0.00 1.01 0.00 0.00 42.92 43.14 3ggx s ASP 30 CO 0.94 -0.32 0.09 -0.89 0.21 0.00 0.00 175.17 175.19 3ggx s THR 31 N -2.39 4.57 -0.09 -1.27 2.01 -1.26 -3.13 115.64 114.09 3ggx s THR 31 Ca 0.39 -0.09 -0.00 0.00 0.31 0.00 0.00 61.69 62.30 3ggx s THR 31 Cb -0.04 -3.13 0.02 0.00 0.01 0.00 0.00 72.50 69.37 3ggx s THR 31 CO 0.24 0.35 -0.05 0.54 -0.69 0.00 0.00 174.62 175.02 3ggx s VAL 32 N 1.33 0.72 0.10 3.82 0.11 0.61 -0.94 120.40 126.15 3ggx s VAL 32 Ca 0.05 -0.12 0.05 0.00 -2.93 0.00 0.00 61.98 59.03 3ggx s VAL 32 Cb -0.15 -0.79 -0.04 0.00 -1.53 0.00 0.00 36.38 33.88 3ggx s VAL 32 CO 0.04 0.31 0.02 -0.76 -3.33 0.00 0.00 175.10 171.38 3ggx s LEU 33 N 1.63 3.53 1.14 2.54 1.43 0.21 -0.47 118.68 128.70 3ggx s LEU 33 Ca 0.02 -0.17 -0.13 0.00 -1.03 0.00 0.00 54.13 52.82 3ggx s LEU 33 Cb -0.13 -2.23 0.27 0.00 0.03 0.00 0.00 46.19 44.12 3ggx s LEU 33 CO -0.05 0.16 0.99 -0.62 0.23 0.00 0.00 176.35 177.05 3ggx n GLU 34 N 0.43 -2.20 -1.61 1.70 1.02 -1.26 -2.20 120.64 116.52 3ggx n GLU 34 Ca -0.10 -0.61 -0.52 0.00 -0.02 0.00 0.00 57.16 55.91 3ggx n GLU 34 Cb 0.52 -2.17 -0.06 0.00 -0.02 0.00 0.00 31.44 29.71 3ggx n GLU 34 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 3ggx n GLU 35 N -4.75 1.22 -3.82 3.49 -0.58 -1.22 -4.51 120.64 110.47 3ggx n GLU 35 Ca 0.04 0.44 -0.05 0.00 -0.42 0.00 0.00 57.16 57.17 3ggx n GLU 35 Cb 0.54 -2.10 0.00 0.00 -0.57 0.00 0.00 31.44 29.31 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 1.01 1.60 -0.29 3.49 0.23 -1.26 -5.02 119.30 119.06 3ggx s MET 36 Ca 0.86 -0.96 -0.08 0.00 -1.03 0.00 0.00 55.69 54.49 3ggx s MET 36 Cb -0.95 0.50 -0.00 0.00 -1.53 0.00 0.00 34.83 32.84 3ggx s MET 36 CO 0.49 -0.74 0.10 -1.12 -2.03 0.00 0.00 175.02 171.72 3ggx s SER 37 N -3.07 5.23 -0.07 -1.18 0.01 -1.26 -5.03 113.70 108.32 3ggx s SER 37 Ca 0.15 -0.56 0.02 0.00 1.31 0.00 0.00 55.95 56.87 3ggx s SER 37 Cb -0.04 -1.92 0.01 0.00 0.21 0.00 0.00 66.02 64.29 3ggx s SER 37 CO 0.06 -0.16 -0.12 -0.76 0.41 0.00 0.00 173.24 172.67 3ggx s LEU 38 N 1.55 1.61 0.54 2.44 1.43 -1.26 -4.97 118.68 120.02 3ggx s LEU 38 Ca 0.04 -0.31 -0.20 0.00 -1.03 0.00 0.00 54.13 52.63 3ggx s LEU 38 Cb -0.17 -0.86 -0.06 0.00 0.03 0.00 0.00 46.19 45.14 3ggx s LEU 38 CO 0.04 0.02 1.15 -2.16 0.23 0.00 0.00 176.35 175.62 3ggx s PRO 39 N 0.80 3.34 0.00 1.29 0.04 -1.26 -4.92 135.00 134.29 3ggx s PRO 39 Ca -0.12 1.67 0.00 0.00 0.04 0.00 0.00 61.00 62.59 3ggx s PRO 39 Cb -0.15 -2.04 0.00 0.00 0.04 0.00 0.00 34.50 32.35 3ggx s PRO 39 CO 0.02 -0.87 0.00 0.41 0.04 0.00 0.00 177.00 176.60 3ggx n GLY 40 N 0.25 2.22 3.81 0.56 0.00 -1.26 -5.06 105.19 105.71 3ggx n GLY 40 Ca 0.11 -2.17 -0.30 0.00 0.00 0.00 0.00 46.02 43.67 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 -1.84 2.27 0.05 1.61 0.52 -1.26 -5.08 118.95 115.22 3ggx s ARG 41 Ca 0.00 0.66 -0.27 0.00 -0.52 0.00 0.00 55.73 55.60 3ggx s ARG 41 Cb 0.00 -1.94 0.08 0.00 0.52 0.00 0.00 34.95 33.61 3ggx s ARG 41 CO 0.00 -1.49 0.67 1.67 0.02 0.00 0.00 175.30 176.17 3ggx s TRP 42 N -3.16 -0.56 -0.00 -0.53 1.48 -1.26 -4.58 118.94 110.32 3ggx s TRP 42 Ca 0.60 0.64 0.07 0.00 -1.06 0.00 0.00 56.10 56.36 3ggx s TRP 42 Cb -0.14 0.50 -0.02 0.00 -1.16 0.00 0.00 33.47 32.65 3ggx s TRP 42 CO 0.54 -0.71 -0.22 0.15 -4.06 0.00 0.00 176.95 172.65 3ggx s LYS 43 N -2.59 1.73 0.47 3.25 1.02 -0.27 -4.83 119.74 118.52 3ggx s LYS 43 Ca -0.03 -0.85 -0.22 0.00 0.02 0.00 0.00 55.97 54.89 3ggx s LYS 43 Cb -0.01 -1.72 -0.07 0.00 -0.52 0.00 0.00 37.83 35.51 3ggx s LYS 43 CO -0.03 0.46 1.13 -2.14 -0.92 0.00 0.00 175.35 173.85 3ggx s PRO 44 N -0.71 3.71 -0.22 -1.68 0.02 -1.26 0.13 135.00 134.99 3ggx s PRO 44 Ca 0.09 1.67 -0.12 0.00 0.02 0.00 0.00 61.00 62.65 3ggx s PRO 44 Cb -0.09 -2.30 0.07 0.00 0.02 0.00 0.00 34.50 32.21 3ggx s PRO 44 CO -0.00 -0.56 0.54 0.21 -0.33 0.00 0.00 177.00 176.86 3ggx s LYS 45 N -2.86 0.53 -0.03 5.54 2.20 -0.43 -4.86 119.74 119.83 3ggx s LYS 45 Ca 0.65 1.02 -0.26 0.00 -0.36 0.00 0.00 55.97 57.03 3ggx s LYS 45 Cb -0.26 0.11 -0.04 0.00 -1.51 0.00 0.00 37.83 36.13 3ggx s LYS 45 CO 0.31 -0.16 0.81 1.41 -0.36 0.00 0.00 175.35 177.35 3ggx s MET 46 N 1.64 4.49 -0.01 4.03 1.75 -1.26 -1.73 119.30 128.21 3ggx s MET 46 Ca -0.09 1.09 0.00 0.00 -1.25 0.00 0.00 55.69 55.44 3ggx s MET 46 Cb -0.07 -3.44 0.01 0.00 2.84 0.00 0.00 34.83 34.16 3ggx s MET 46 CO -0.16 0.04 -0.00 0.96 -0.65 0.00 0.00 175.02 175.21 3ggx s ILE 47 N 0.80 0.06 0.01 10.11 -4.36 -0.45 -4.95 121.20 122.42 3ggx s ILE 47 Ca 0.43 0.01 0.02 0.00 -0.26 0.00 0.00 60.65 60.85 3ggx s ILE 47 Cb -0.19 -0.09 -0.01 0.00 1.25 0.00 0.00 42.46 43.42 3ggx s ILE 47 CO 0.22 0.04 -0.08 -0.83 0.24 0.00 0.00 174.94 174.53 3ggx s GLY 48 N 0.23 0.43 0.00 6.27 0.00 -1.26 0.07 107.32 113.06 3ggx s GLY 48 Ca -0.02 -0.46 0.00 0.00 0.00 0.00 0.00 44.72 44.24 3ggx s GLY 48 CO -0.01 -0.44 0.00 0.61 0.00 0.00 0.00 173.10 173.27 3ggx n GLY 49 N 2.47 1.74 3.58 0.20 0.00 -1.11 -4.96 105.19 107.11 3ggx n GLY 49 Ca -0.16 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.45 3ggx n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3ggx s ILE 50 N 3.34 4.98 0.00 -0.61 1.01 -1.26 -4.13 121.20 124.53 3ggx s ILE 50 Ca 0.00 0.63 0.00 0.00 0.00 0.00 0.00 60.65 61.28 3ggx s ILE 50 Cb 0.00 -3.97 0.00 0.00 0.01 0.00 0.00 42.46 38.50 3ggx s ILE 50 CO 0.00 -0.16 0.00 0.61 0.00 0.00 0.00 174.94 175.39 3ggx n GLY 51 N 4.60 1.75 0.00 6.18 0.00 -1.26 -5.06 105.19 111.39 3ggx n GLY 51 Ca -0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.99 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 -1.14 -1.93 3.71 -0.02 0.00 -1.26 -5.06 105.19 99.50 3ggx n GLY 52 Ca 0.00 -2.22 -0.29 0.00 0.00 0.00 0.00 46.02 43.51 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 -0.98 3.00 0.02 1.61 0.40 -1.26 -2.76 117.98 118.01 3ggx s PHE 53 Ca 0.00 -0.04 0.01 0.00 -0.60 0.00 0.00 56.93 56.31 3ggx s PHE 53 Cb 0.00 -1.51 -0.02 0.00 0.51 0.00 0.00 43.02 42.00 3ggx s PHE 53 CO 0.00 0.50 -0.05 0.96 0.70 0.00 0.00 175.22 177.33 3ggx s ILE 54 N -1.46 0.32 -0.13 0.64 -4.36 0.11 -4.93 121.20 111.39 3ggx s ILE 54 Ca 0.27 -0.73 -0.19 0.00 -0.26 0.00 0.00 60.65 59.73 3ggx s ILE 54 Cb -0.11 -0.38 -0.04 0.00 1.25 0.00 0.00 42.46 43.18 3ggx s ILE 54 CO 0.19 -0.28 0.54 -0.75 0.24 0.00 0.00 174.94 174.89 3ggx s LYS 55 N -1.08 4.32 0.06 0.37 2.20 -1.26 -1.34 119.74 123.01 3ggx s LYS 55 Ca -0.08 0.54 0.01 0.00 -0.36 0.00 0.00 55.97 56.08 3ggx s LYS 55 Cb -0.07 -3.47 -0.03 0.00 -1.51 0.00 0.00 37.83 32.74 3ggx s LYS 55 CO -0.00 0.05 -0.05 0.14 -0.36 0.00 0.00 175.35 175.13 3ggx s VAL 56 N 0.95 0.43 -0.02 4.02 -7.23 -0.70 -4.58 120.40 113.26 3ggx s VAL 56 Ca 0.28 -1.58 -0.14 0.00 -1.81 0.00 0.00 61.98 58.73 3ggx s VAL 56 Cb -0.16 -1.21 -0.05 0.00 0.56 0.00 0.00 36.38 35.52 3ggx s VAL 56 CO 0.12 -0.76 0.38 -0.13 -0.31 0.00 0.00 175.10 174.40 3ggx s ARG 57 N -3.07 3.91 -0.19 4.82 0.52 0.69 -1.31 118.95 124.32 3ggx s ARG 57 Ca 0.02 0.36 -0.07 0.00 -0.52 0.00 0.00 55.73 55.51 3ggx s ARG 57 Cb 0.01 -3.23 -0.04 0.00 0.52 0.00 0.00 34.95 32.21 3ggx s ARG 57 CO -0.05 0.66 0.06 -1.14 0.02 0.00 0.00 175.30 174.86 3ggx s GLN 58 N -0.95 3.91 -0.29 3.54 0.74 0.34 -1.31 119.66 125.64 3ggx s GLN 58 Ca 0.23 -0.37 0.03 0.00 0.05 0.00 0.00 55.36 55.30 3ggx s GLN 58 Cb -0.16 -3.23 0.08 0.00 1.10 0.00 0.00 33.01 30.79 3ggx s GLN 58 CO 0.12 0.19 -0.04 0.71 -0.55 0.00 0.00 175.29 175.72 3ggx s TYR 59 N 0.61 3.46 1.04 1.67 1.51 -0.64 -1.12 117.35 123.88 3ggx s TYR 59 Ca 0.03 -2.57 -0.12 0.00 -1.01 0.00 0.00 57.07 53.39 3ggx s TYR 59 Cb -0.13 -2.34 0.21 0.00 -0.11 0.00 0.00 41.96 39.60 3ggx s TYR 59 CO 0.01 -0.91 1.08 -0.51 -1.11 0.00 0.00 175.55 174.12 3ggx s ASP 60 N 1.04 2.23 -0.07 2.29 1.01 -1.26 -1.10 116.67 120.81 3ggx s ASP 60 Ca -0.01 1.26 -0.01 0.00 0.71 0.00 0.00 52.55 54.50 3ggx s ASP 60 Cb -0.20 -1.95 0.00 0.00 1.01 0.00 0.00 42.92 41.78 3ggx s ASP 60 CO -0.06 -3.39 0.05 0.00 0.21 0.00 0.00 175.17 171.99 3ggx n GLN 61 N -4.35 -0.14 -0.58 8.23 6.02 -1.25 -4.77 117.38 120.53 3ggx n GLN 61 Ca 0.05 0.08 0.00 0.00 -0.01 0.00 0.00 57.00 57.12 3ggx n GLN 61 Cb 0.57 -0.19 0.00 0.00 1.02 0.00 0.00 30.24 31.63 3ggx n GLN 61 CO 0.00 0.00 0.00 -0.89 -1.01 0.00 0.00 177.06 175.16 3ggx n ILE 62 N -0.54 0.00 -3.72 5.09 2.08 -0.84 -4.82 119.36 116.61 3ggx n ILE 62 Ca -0.02 0.00 -0.23 0.00 0.56 0.00 0.00 62.75 63.05 3ggx n ILE 62 Cb 0.06 -1.26 -0.17 0.00 -0.75 0.00 0.00 39.64 37.52 3ggx n ILE 62 CO 0.00 0.00 0.00 -0.22 0.56 0.00 0.00 176.55 176.89 3ggx s LEU 63 N 0.00 0.51 0.36 1.39 2.96 -1.26 -3.54 118.68 119.10 3ggx s LEU 63 Ca 0.00 -0.21 0.06 0.00 -0.22 0.00 0.00 54.13 53.76 3ggx s LEU 63 Cb 0.00 -0.35 -0.07 0.00 0.50 0.00 0.00 46.19 46.27 3ggx s LEU 63 CO 0.00 -0.25 0.01 -0.63 -1.32 0.00 0.00 176.35 174.16 3ggx s ILE 64 N 2.04 1.72 -0.18 6.68 1.01 -0.80 -4.42 121.20 127.25 3ggx s ILE 64 Ca 0.04 -2.03 -0.05 0.00 0.00 0.00 0.00 60.65 58.61 3ggx s ILE 64 Cb -0.13 -2.85 0.09 0.00 0.01 0.00 0.00 42.46 39.58 3ggx s ILE 64 CO -0.05 -0.05 0.32 -0.70 0.00 0.00 0.00 174.94 174.46 3ggx s GLU 65 N -3.76 0.24 -0.41 2.79 2.12 -0.63 -2.10 118.70 116.95 3ggx s GLU 65 Ca 0.35 0.70 0.03 0.00 0.36 0.00 0.00 54.97 56.40 3ggx s GLU 65 Cb 0.08 -0.20 0.12 0.00 0.26 0.00 0.00 34.13 34.39 3ggx s GLU 65 CO 0.16 -0.41 0.17 0.42 -0.54 0.00 0.00 175.26 175.06 3ggx s ILE 66 N 2.48 1.87 -0.86 -3.70 1.01 -1.00 0.52 121.20 121.53 3ggx s ILE 66 Ca 0.04 -2.49 -0.00 0.00 0.00 0.00 0.00 60.65 58.19 3ggx s ILE 66 Cb -0.13 -2.34 0.00 0.00 0.01 0.00 0.00 42.46 40.00 3ggx s ILE 66 CO -0.12 -0.75 0.05 0.00 0.00 0.00 0.00 174.94 174.13 3ggx n GLY 68 N -1.03 2.94 3.67 0.00 0.00 -1.26 -4.96 105.19 104.55 3ggx n GLY 68 Ca -0.11 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.49 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 -1.53 2.03 -0.43 1.61 4.02 -1.21 -4.94 115.29 114.84 3ggx s HIS 69 Ca 0.00 0.13 -0.21 0.00 1.02 0.00 0.00 55.06 56.00 3ggx s HIS 69 Cb 0.00 -3.99 0.02 0.00 -1.02 0.00 0.00 32.58 27.60 3ggx s HIS 69 CO 0.00 -4.13 0.68 0.15 1.02 0.00 0.00 174.74 172.45 3ggx s LYS 70 N 3.58 3.34 0.31 1.40 1.02 -1.26 -2.37 119.74 125.76 3ggx s LYS 70 Ca 0.76 -0.28 0.08 0.00 0.02 0.00 0.00 55.97 56.55 3ggx s LYS 70 Cb -0.37 -3.94 -0.06 0.00 -0.52 0.00 0.00 37.83 32.94 3ggx s LYS 70 CO 0.33 -1.02 -0.08 0.00 -0.92 0.00 0.00 175.35 173.66 3ggx s ALA 71 N 2.92 2.68 -0.20 5.17 0.00 -0.89 -4.94 121.76 126.50 3ggx s ALA 71 Ca 0.24 -2.00 -0.04 0.00 0.00 0.00 0.00 51.96 50.16 3ggx s ALA 71 Cb -0.14 0.05 0.10 0.00 0.00 0.00 0.00 23.12 23.13 3ggx s ALA 71 CO 0.20 0.02 0.31 0.42 0.00 0.00 0.00 175.76 176.71 3ggx s ILE 72 N -2.79 -0.49 0.04 0.00 1.01 -1.26 -1.90 121.20 115.81 3ggx s ILE 72 Ca 0.31 0.04 -0.05 0.00 0.00 0.00 0.00 60.65 60.95 3ggx s ILE 72 Cb 0.03 -0.66 0.02 0.00 0.01 0.00 0.00 42.46 41.85 3ggx s ILE 72 CO 0.14 -0.06 0.23 0.61 0.00 0.00 0.00 174.94 175.87 3ggx n GLY 73 N 5.35 1.12 3.68 6.18 0.00 -1.23 -4.83 105.19 115.46 3ggx n GLY 73 Ca -0.05 -0.97 -0.45 0.00 0.00 0.00 0.00 46.02 44.54 3ggx n GLY 73 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 3ggx n THR 74 N -0.16 0.19 -4.14 2.61 -1.04 -1.26 -1.99 114.28 108.48 3ggx n THR 74 Ca -0.00 -0.03 -0.31 0.00 -2.04 0.00 0.00 64.05 61.66 3ggx n THR 74 Cb 0.13 -1.75 -0.16 0.00 -1.82 0.00 0.00 70.33 66.72 3ggx n THR 74 CO 0.00 0.00 0.00 -0.69 -0.64 0.00 0.00 175.07 173.74 3ggx s VAL 75 N 1.94 1.72 -0.15 12.58 1.01 -0.26 -4.38 120.40 132.85 3ggx s VAL 75 Ca 0.82 -0.73 -0.12 0.00 0.00 0.00 0.00 61.98 61.95 3ggx s VAL 75 Cb -0.63 -1.58 -0.05 0.00 0.00 0.00 0.00 36.38 34.12 3ggx s VAL 75 CO 0.40 0.48 0.23 -0.76 0.00 0.00 0.00 175.10 175.46 3ggx s LEU 76 N 1.33 4.27 -0.10 3.92 1.43 -0.12 -1.62 118.68 127.79 3ggx s LEU 76 Ca 0.03 0.45 0.04 0.00 -1.03 0.00 0.00 54.13 53.62 3ggx s LEU 76 Cb -0.13 -2.26 0.00 0.00 0.03 0.00 0.00 46.19 43.83 3ggx s LEU 76 CO -0.10 0.18 -0.23 -0.69 0.23 0.00 0.00 176.35 175.75 3ggx s VAL 77 N 0.12 2.01 -0.91 -1.59 1.01 -0.43 0.68 120.40 121.29 3ggx s VAL 77 Ca 0.14 -0.99 0.00 0.00 0.00 0.00 0.00 61.98 61.14 3ggx s VAL 77 Cb -0.12 -1.74 0.00 0.00 0.00 0.00 0.00 36.38 34.51 3ggx s VAL 77 CO 0.03 0.55 0.00 0.61 0.00 0.00 0.00 175.10 176.29 3ggx n GLY 78 N 3.59 -1.42 2.95 4.51 0.00 -0.93 -0.22 105.19 113.67 3ggx n GLY 78 Ca -0.19 -1.07 -0.43 0.00 0.00 0.00 0.00 46.02 44.33 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 -0.18 2.01 -3.20 1.61 -0.04 -1.26 -3.44 135.00 130.49 3ggx n PRO 79 Ca 0.00 -2.11 -0.39 0.00 -0.04 0.00 0.00 63.50 60.96 3ggx n PRO 79 Cb 0.00 -3.04 -0.06 0.00 -0.04 0.00 0.00 33.50 30.36 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 4.31 4.74 -1.18 0.52 -1.32 -1.26 -4.94 115.64 116.52 3ggx s THR 80 Ca 0.54 1.31 0.03 0.00 -1.21 0.00 0.00 61.69 62.36 3ggx s THR 80 Cb 0.14 -3.95 0.04 0.00 -1.51 0.00 0.00 72.50 67.23 3ggx s THR 80 CO 0.04 0.50 1.03 -0.81 -2.21 0.00 0.00 174.62 173.17 3ggx n PRO 81 N 2.07 0.02 -3.66 7.08 -0.04 -1.26 -4.67 135.00 134.54 3ggx n PRO 81 Ca -0.08 0.36 -0.06 0.00 -0.04 0.00 0.00 63.50 63.67 3ggx n PRO 81 Cb 0.51 -1.50 -0.02 0.00 -0.04 0.00 0.00 33.50 32.45 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 -2.82 0.00 -0.19 0.52 0.11 -1.26 -5.12 120.40 111.64 3ggx s VAL 82 Ca 0.02 -0.46 -0.29 0.00 -2.93 0.00 0.00 61.98 58.32 3ggx s VAL 82 Cb 0.02 -1.60 -0.00 0.00 -1.53 0.00 0.00 36.38 33.26 3ggx s VAL 82 CO 0.06 0.00 1.16 0.20 -3.33 0.00 0.00 175.10 173.19 3ggx s ASN 83 N -2.79 7.02 -0.27 3.54 0.01 -1.26 -4.56 114.94 116.63 3ggx s ASN 83 Ca 0.09 1.56 -0.04 0.00 -0.71 0.00 0.00 52.86 53.76 3ggx s ASN 83 Cb -0.02 -2.54 0.02 0.00 0.41 0.00 0.00 41.25 39.12 3ggx s ASN 83 CO -0.02 -0.71 -0.00 -0.63 -1.51 0.00 0.00 177.10 174.23 3ggx s ILE 84 N 3.29 3.32 -0.29 0.60 1.01 0.39 -0.18 121.20 129.33 3ggx s ILE 84 Ca 0.50 -0.90 -0.22 0.00 0.00 0.00 0.00 60.65 60.04 3ggx s ILE 84 Cb -0.19 -2.70 -0.01 0.00 0.01 0.00 0.00 42.46 39.57 3ggx s ILE 84 CO 0.11 0.15 0.69 -0.63 0.00 0.00 0.00 174.94 175.26 3ggx s ILE 85 N 1.39 4.89 0.00 2.92 -1.09 -0.54 -0.28 121.20 128.49 3ggx s ILE 85 Ca 0.01 1.05 0.00 0.00 -2.23 0.00 0.00 60.65 59.48 3ggx s ILE 85 Cb -0.17 -4.04 0.00 0.00 -1.58 0.00 0.00 42.46 36.67 3ggx s ILE 85 CO -0.02 -0.14 0.00 0.61 -1.23 0.00 0.00 174.94 174.16 3ggx n GLY 86 N 4.27 0.91 0.19 6.18 0.00 -1.18 -0.68 105.19 114.88 3ggx n GLY 86 Ca 0.01 -1.95 0.08 0.00 0.00 0.00 0.00 46.02 44.16 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 0.00 0.00 1.61 3.08 -0.54 -0.95 114.38 117.57 3ggx h ARG 87 Ca 0.00 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.05 3ggx h ARG 87 Cb 0.00 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.05 3ggx h ARG 87 CO 0.00 0.23 -0.02 -2.95 -1.07 0.00 0.00 179.97 176.16 3ggx h ASN 88 N 0.00 0.00 0.00 7.04 -1.07 -1.80 -2.17 115.58 117.58 3ggx h ASN 88 Ca -0.00 0.00 -0.06 0.00 0.07 0.00 0.00 56.30 56.31 3ggx h ASN 88 Cb 1.09 0.00 -0.01 0.00 -2.07 0.00 0.00 38.32 37.33 3ggx h ASN 88 CO 0.03 0.02 -1.66 0.18 0.07 0.00 0.00 177.43 176.07 3ggx n LEU 89 N -4.42 0.00 -0.21 6.14 4.77 -1.13 -4.29 117.00 117.87 3ggx n LEU 89 Ca -0.03 0.00 -0.07 0.00 -0.03 0.00 0.00 56.01 55.88 3ggx n LEU 89 Cb 0.11 0.08 0.03 0.00 -2.33 0.00 0.00 43.42 41.30 3ggx n LEU 89 CO 0.33 0.08 0.99 -0.07 -1.33 0.00 0.00 177.39 177.39 3ggx h LEU 90 N 0.00 0.80 -1.41 2.23 3.38 -0.99 -2.71 115.31 116.61 3ggx h LEU 90 Ca -0.09 -0.16 -0.06 0.00 0.09 0.00 0.00 57.88 57.66 3ggx h LEU 90 Cb 0.90 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 41.44 3ggx h LEU 90 CO 0.00 0.74 -0.29 0.71 0.09 0.00 0.00 178.44 179.69 3ggx h THR 91 N 0.80 1.16 -0.42 0.22 1.35 -1.62 -1.27 112.91 113.14 3ggx h THR 91 Ca 0.20 -1.03 0.02 0.00 -0.55 0.00 0.00 66.41 65.05 3ggx h THR 91 Cb 0.18 1.56 -0.02 0.00 -1.73 0.00 0.00 68.15 68.14 3ggx h THR 91 CO -0.02 0.29 0.28 1.56 -0.25 0.00 0.00 175.52 177.38 3ggx h GLN 92 N 0.00 0.48 -0.84 4.72 1.08 -1.67 -2.75 115.11 116.13 3ggx h GLN 92 Ca -0.00 -0.03 -0.20 0.00 -1.45 0.00 0.00 58.65 56.97 3ggx h GLN 92 Cb 0.54 -0.11 -0.12 0.00 -0.05 0.00 0.00 27.48 27.74 3ggx h GLN 92 CO 0.04 0.32 0.25 0.44 -0.95 0.00 0.00 178.83 178.92 3ggx n ILE 93 N -4.48 2.37 -1.35 2.54 -5.35 -0.53 -4.86 119.36 107.69 3ggx n ILE 93 Ca 0.04 -1.25 -0.13 0.00 -0.27 0.00 0.00 62.75 61.14 3ggx n ILE 93 Cb 0.12 -0.47 -0.06 0.00 -1.74 0.00 0.00 39.64 37.49 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 -0.14 1.26 3.72 3.28 0.00 -1.04 -4.90 105.19 107.37 3ggx n GLY 94 Ca 0.33 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.93 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 1.02 1.15 -0.06 0.00 -4.23 -1.26 -4.67 115.64 107.59 3ggx s THR 96 Ca 0.68 -1.89 -0.01 0.00 -1.18 0.00 0.00 61.69 59.29 3ggx s THR 96 Cb -0.42 -1.66 -0.03 0.00 1.34 0.00 0.00 72.50 71.73 3ggx s THR 96 CO 0.32 -0.63 -0.00 -0.22 -0.54 0.00 0.00 174.62 173.55 3ggx s LEU 97 N -2.85 3.55 -0.05 4.79 2.96 -1.26 -5.10 118.68 120.71 3ggx s LEU 97 Ca 0.12 0.10 -0.06 0.00 -0.22 0.00 0.00 54.13 54.08 3ggx s LEU 97 Cb -0.00 -1.86 0.01 0.00 0.50 0.00 0.00 46.19 44.84 3ggx s LEU 97 CO 0.01 0.35 0.16 0.20 -1.32 0.00 0.00 176.35 175.75 3ggx s ASN 98 N -1.04 -0.15 0.00 3.68 -0.87 -1.26 -5.30 114.94 110.00 3ggx s ASN 98 Ca 0.15 0.28 0.00 0.00 -1.57 0.00 0.00 52.86 51.71 3ggx s ASN 98 Cb -0.11 0.32 0.00 0.00 -0.02 0.00 0.00 41.25 41.44 3ggx s ASN 98 CO 0.04 -0.08 0.00 2.22 -2.57 0.00 0.00 177.10 176.71