#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 3.20 -0.21 0.54 0.74 -1.26 -5.07 119.66 117.59 3ggx s GLN 2 Ca 0.00 -0.81 -0.12 0.00 0.05 0.00 0.00 55.36 54.48 3ggx s GLN 2 Cb 0.00 -3.52 -0.05 0.00 1.10 0.00 0.00 33.01 30.54 3ggx s GLN 2 CO 0.00 -0.46 0.22 0.42 -0.55 0.00 0.00 175.29 174.93 3ggx s ILE 3 N 1.57 5.33 0.31 -2.34 1.01 -1.26 -5.10 121.20 120.72 3ggx s ILE 3 Ca 0.04 0.35 -0.04 0.00 0.00 0.00 0.00 60.65 60.99 3ggx s ILE 3 Cb -0.17 -3.56 -0.05 0.00 0.01 0.00 0.00 42.46 38.69 3ggx s ILE 3 CO 0.05 0.35 0.56 0.42 0.00 0.00 0.00 174.94 176.32 3ggx s THR 4 N 0.91 5.03 -0.35 2.92 -4.23 -1.26 -5.00 115.64 113.65 3ggx s THR 4 Ca 0.11 -0.01 0.08 0.00 -1.18 0.00 0.00 61.69 60.70 3ggx s THR 4 Cb -0.13 -3.76 0.72 0.00 1.34 0.00 0.00 72.50 70.67 3ggx s THR 4 CO 0.04 -0.38 1.82 0.18 -0.54 0.00 0.00 174.62 175.74 3ggx n LEU 5 N -1.12 6.16 0.05 4.79 4.77 -1.26 -4.19 117.00 126.19 3ggx n LEU 5 Ca -0.02 -3.34 0.04 0.00 -0.03 0.00 0.00 56.01 52.66 3ggx n LEU 5 Cb 0.54 -0.76 0.45 0.00 -2.33 0.00 0.00 43.42 41.32 3ggx n LEU 5 CO 0.48 0.89 1.12 -0.50 -1.33 0.00 0.00 177.39 178.05 3ggx h TRP 6 N 2.17 0.42 -3.44 -1.77 4.06 -2.05 -3.45 115.95 111.90 3ggx h TRP 6 Ca 0.36 0.00 0.00 0.00 2.06 0.00 0.00 58.89 61.31 3ggx h TRP 6 Cb 2.44 -0.14 0.00 0.00 -1.00 0.00 0.00 29.16 30.46 3ggx h TRP 6 CO 1.35 0.29 0.00 1.04 -3.56 0.00 0.00 178.44 177.56 3ggx n GLN 7 N -4.46 2.12 -2.86 0.49 6.02 -1.26 -5.10 117.38 112.32 3ggx n GLN 7 Ca 0.02 0.00 -0.42 0.00 -0.01 0.00 0.00 57.00 56.59 3ggx n GLN 7 Cb 0.09 0.00 -0.04 0.00 1.02 0.00 0.00 30.24 31.31 3ggx n GLN 7 CO 0.00 0.00 0.00 1.03 -1.01 0.00 0.00 177.06 177.08 3ggx s ARG 8 N -1.24 4.14 0.00 -1.09 0.52 -1.26 -4.91 118.95 115.11 3ggx s ARG 8 Ca 0.00 0.92 -0.28 0.00 -0.52 0.00 0.00 55.73 55.86 3ggx s ARG 8 Cb 0.00 -3.67 -0.34 0.00 0.52 0.00 0.00 34.95 31.46 3ggx s ARG 8 CO 0.00 -0.58 1.51 -0.35 0.02 0.00 0.00 175.30 175.90 3ggx n PRO 9 N 6.12 0.00 -3.09 3.54 -0.04 -1.26 -4.84 135.00 135.44 3ggx n PRO 9 Ca 0.06 -0.93 -0.40 0.00 -0.04 0.00 0.00 63.50 62.19 3ggx n PRO 9 Cb 0.47 -2.42 -0.05 0.00 -0.04 0.00 0.00 33.50 31.47 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 0.00 4.28 0.14 1.53 1.43 -1.26 -0.47 118.68 124.34 3ggx s LEU 10 Ca 0.62 1.08 0.01 0.00 -1.03 0.00 0.00 54.13 54.81 3ggx s LEU 10 Cb 0.14 -3.00 -0.04 0.00 0.03 0.00 0.00 46.19 43.31 3ggx s LEU 10 CO 0.32 -0.13 0.00 0.68 0.23 0.00 0.00 176.35 177.44 3ggx s VAL 11 N 0.99 0.52 -0.11 -1.59 -7.23 -0.44 -4.93 120.40 107.62 3ggx s VAL 11 Ca 0.35 -1.95 -0.24 0.00 -1.81 0.00 0.00 61.98 58.33 3ggx s VAL 11 Cb -0.17 -2.00 -0.03 0.00 0.56 0.00 0.00 36.38 34.74 3ggx s VAL 11 CO 0.16 -0.57 0.75 -0.89 -0.31 0.00 0.00 175.10 174.24 3ggx s THR 12 N -3.76 4.98 0.28 5.32 2.01 -1.26 -0.13 115.64 123.08 3ggx s THR 12 Ca 0.21 1.51 0.11 0.00 0.31 0.00 0.00 61.69 63.84 3ggx s THR 12 Cb 0.06 -4.08 -0.05 0.00 0.01 0.00 0.00 72.50 68.45 3ggx s THR 12 CO 0.01 0.15 -0.13 0.27 -0.69 0.00 0.00 174.62 174.24 3ggx s ILE 13 N 1.39 2.79 -0.08 1.82 -4.36 0.26 -1.14 121.20 121.89 3ggx s ILE 13 Ca 0.38 -2.24 0.03 0.00 -0.26 0.00 0.00 60.65 58.56 3ggx s ILE 13 Cb -0.17 -2.49 0.01 0.00 1.25 0.00 0.00 42.46 41.05 3ggx s ILE 13 CO 0.16 -0.39 -0.17 -0.75 0.24 0.00 0.00 174.94 174.03 3ggx s LYS 14 N -3.57 2.23 -0.08 0.37 2.20 0.52 -1.06 119.74 120.35 3ggx s LYS 14 Ca 0.31 -0.62 -0.21 0.00 -0.36 0.00 0.00 55.97 55.09 3ggx s LYS 14 Cb -0.05 -1.77 0.05 0.00 -1.51 0.00 0.00 37.83 34.54 3ggx s LYS 14 CO 0.17 0.11 0.49 -1.50 -0.36 0.00 0.00 175.35 174.26 3ggx s ILE 15 N 0.47 0.02 -1.89 5.43 2.07 -0.29 -1.28 121.20 125.72 3ggx s ILE 15 Ca -0.15 -0.18 0.00 0.00 -1.41 0.00 0.00 60.65 58.91 3ggx s ILE 15 Cb -0.16 -0.77 0.00 0.00 0.13 0.00 0.00 42.46 41.66 3ggx s ILE 15 CO 0.06 -0.10 0.00 0.61 -1.91 0.00 0.00 174.94 173.60 3ggx n GLY 16 N 1.60 1.70 2.86 1.50 0.00 -1.26 0.10 105.19 111.69 3ggx n GLY 16 Ca -0.18 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.22 3.02 3.84 -0.02 0.00 -1.26 -5.01 105.19 105.54 3ggx n GLY 17 Ca -0.18 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.52 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 -0.26 4.09 -0.09 1.61 -0.21 0.29 -5.05 119.66 120.03 3ggx s GLN 18 Ca 0.00 0.87 -0.18 0.00 0.02 0.00 0.00 55.36 56.07 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 0.05 0.49 -0.51 -2.12 0.00 0.00 175.29 173.20 3ggx s LEU 19 N -3.16 4.31 0.13 2.90 1.43 -1.26 -1.14 118.68 121.90 3ggx s LEU 19 Ca 0.58 0.88 -0.01 0.00 -1.03 0.00 0.00 54.13 54.55 3ggx s LEU 19 Cb -0.10 -2.72 -0.04 0.00 0.03 0.00 0.00 46.19 43.36 3ggx s LEU 19 CO 0.17 0.04 0.04 -0.54 0.23 0.00 0.00 176.35 176.30 3ggx s LYS 20 N 0.35 0.93 -0.13 1.70 1.02 -0.22 -5.00 119.74 118.38 3ggx s LYS 20 Ca 0.27 -1.44 -0.02 0.00 0.02 0.00 0.00 55.97 54.80 3ggx s LYS 20 Cb -0.16 0.18 -0.03 0.00 -0.52 0.00 0.00 37.83 37.31 3ggx s LYS 20 CO 0.12 -0.24 -0.07 -2.00 -0.92 0.00 0.00 175.35 172.24 3ggx s GLU 21 N -4.03 3.39 0.08 1.68 2.12 -1.26 0.90 118.70 121.58 3ggx s GLU 21 Ca 0.23 -0.56 0.03 0.00 0.36 0.00 0.00 54.97 55.02 3ggx s GLU 21 Cb 0.07 -2.77 -0.03 0.00 0.26 0.00 0.00 34.13 31.66 3ggx s GLU 21 CO 0.01 0.34 -0.08 0.00 -0.54 0.00 0.00 175.26 174.99 3ggx s ALA 22 N 0.07 0.90 -0.22 6.30 0.00 0.82 -4.38 121.76 125.26 3ggx s ALA 22 Ca -0.02 -1.10 -0.17 0.00 0.00 0.00 0.00 51.96 50.68 3ggx s ALA 22 Cb -0.14 0.07 -0.03 0.00 0.00 0.00 0.00 23.12 23.02 3ggx s ALA 22 CO 0.03 -0.09 0.45 -1.17 0.00 0.00 0.00 175.76 174.98 3ggx s LEU 23 N -2.33 4.12 -0.72 0.00 2.96 0.18 -1.33 118.68 121.56 3ggx s LEU 23 Ca 0.02 0.52 -0.27 0.00 -0.22 0.00 0.00 54.13 54.19 3ggx s LEU 23 Cb -0.03 -2.58 0.01 0.00 0.50 0.00 0.00 46.19 44.10 3ggx s LEU 23 CO -0.01 -0.16 1.50 -0.76 -1.32 0.00 0.00 176.35 175.60 3ggx s LEU 24 N 1.69 3.22 -0.39 -0.68 1.43 0.38 -0.63 118.68 123.70 3ggx s LEU 24 Ca 0.20 -0.24 -0.06 0.00 -1.03 0.00 0.00 54.13 53.00 3ggx s LEU 24 Cb -0.15 -2.55 0.08 0.00 0.03 0.00 0.00 46.19 43.60 3ggx s LEU 24 CO 0.09 -2.03 0.20 -0.62 0.23 0.00 0.00 176.35 174.21 3ggx s ASP 25 N 5.38 5.39 0.15 2.29 2.15 -0.91 -4.82 116.67 126.29 3ggx s ASP 25 Ca 0.47 -1.61 0.23 0.00 0.43 0.00 0.00 52.55 52.08 3ggx s ASP 25 Cb -0.09 -1.89 0.90 0.00 -0.30 0.00 0.00 42.92 41.54 3ggx s ASP 25 CO 0.15 -0.49 1.72 0.35 -0.17 0.00 0.00 175.17 176.73 3ggx n THR 26 N 4.77 0.66 -0.95 1.71 -2.24 -1.26 -2.46 114.28 114.50 3ggx n THR 26 Ca -0.08 0.05 -0.16 0.00 -2.27 0.00 0.00 64.05 61.59 3ggx n THR 26 Cb 0.43 -0.86 0.20 0.00 -2.10 0.00 0.00 70.33 68.00 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 0.61 3.97 3.13 3.38 0.00 -1.26 -4.84 105.19 110.19 3ggx n GLY 27 Ca 0.04 -0.95 -0.27 0.00 0.00 0.00 0.00 46.02 44.84 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 -2.90 1.63 0.22 4.61 0.00 -1.03 -5.00 121.76 119.29 3ggx s ALA 28 Ca 0.51 -0.70 0.03 0.00 0.00 0.00 0.00 51.96 51.80 3ggx s ALA 28 Cb 0.42 -0.59 0.20 0.00 0.00 0.00 0.00 23.12 23.15 3ggx s ALA 28 CO 0.11 0.25 1.53 -0.44 0.00 0.00 0.00 175.76 177.21 3ggx h ASP 29 N 6.51 0.33 -1.96 0.00 3.32 -1.88 -1.85 116.42 120.88 3ggx h ASP 29 Ca -0.29 -0.19 -0.61 0.00 0.02 0.00 0.00 57.03 55.95 3ggx h ASP 29 Cb 1.19 -0.10 -0.13 0.00 0.22 0.00 0.00 39.33 40.51 3ggx h ASP 29 CO 0.47 0.87 -0.66 -1.81 -1.72 0.00 0.00 179.24 176.40 3ggx s ASP 30 N -6.91 3.67 -0.13 6.45 1.01 -1.26 -3.60 116.67 115.91 3ggx s ASP 30 Ca -0.04 -1.25 -0.06 0.00 0.71 0.00 0.00 52.55 51.91 3ggx s ASP 30 Cb 0.12 -0.34 -0.04 0.00 1.01 0.00 0.00 42.92 43.66 3ggx s ASP 30 CO 0.81 -0.29 0.07 -0.89 0.21 0.00 0.00 175.17 175.08 3ggx s THR 31 N -2.68 4.86 -0.23 -1.27 2.01 -1.26 -2.76 115.64 114.31 3ggx s THR 31 Ca 0.33 -0.03 -0.03 0.00 0.31 0.00 0.00 61.69 62.27 3ggx s THR 31 Cb 0.05 -3.12 0.08 0.00 0.01 0.00 0.00 72.50 69.51 3ggx s THR 31 CO 0.17 0.56 0.08 -0.69 -0.69 0.00 0.00 174.62 174.04 3ggx s VAL 32 N -0.46 0.33 0.27 3.82 1.01 -0.51 -1.10 120.40 123.75 3ggx s VAL 32 Ca 0.10 -0.68 -0.05 0.00 0.00 0.00 0.00 61.98 61.36 3ggx s VAL 32 Cb -0.12 -1.04 -0.05 0.00 0.00 0.00 0.00 36.38 35.17 3ggx s VAL 32 CO 0.02 -0.43 0.53 -0.76 0.00 0.00 0.00 175.10 174.46 3ggx s LEU 33 N 1.93 4.09 0.86 3.92 1.43 0.85 -1.70 118.68 130.05 3ggx s LEU 33 Ca 0.04 0.69 -0.11 0.00 -1.03 0.00 0.00 54.13 53.72 3ggx s LEU 33 Cb -0.17 -3.50 0.11 0.00 0.03 0.00 0.00 46.19 42.67 3ggx s LEU 33 CO -0.18 -0.17 1.16 -1.61 0.23 0.00 0.00 176.35 175.79 3ggx s GLU 34 N -3.46 1.39 -0.06 1.70 2.02 -1.26 -2.10 118.70 116.93 3ggx s GLU 34 Ca 0.44 1.58 -0.38 0.00 0.02 0.00 0.00 54.97 56.63 3ggx s GLU 34 Cb -0.11 -1.77 -0.16 0.00 0.10 0.00 0.00 34.13 32.19 3ggx s GLU 34 CO 0.29 -2.36 1.49 -1.91 0.02 0.00 0.00 175.26 172.79 3ggx n GLU 35 N -3.79 1.09 -2.02 1.61 4.07 -1.22 -4.56 120.64 115.82 3ggx n GLU 35 Ca 0.12 0.40 -0.02 0.00 -0.06 0.00 0.00 57.16 57.60 3ggx n GLU 35 Cb 0.52 -2.05 0.01 0.00 -0.06 0.00 0.00 31.44 29.86 3ggx n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3ggx n MET 36 N 3.59 0.28 -4.34 5.31 0.00 -1.26 -5.04 117.12 115.66 3ggx n MET 36 Ca 0.22 -0.58 -0.35 0.00 0.00 0.00 0.00 57.70 56.99 3ggx n MET 36 Cb 0.16 0.74 -0.09 0.00 0.00 0.00 0.00 33.22 34.03 3ggx n MET 36 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 175.97 176.42 3ggx s SER 37 N -1.70 5.27 -0.17 3.17 0.15 -1.26 -5.07 113.70 114.10 3ggx s SER 37 Ca 0.06 0.14 -0.12 0.00 0.70 0.00 0.00 55.95 56.73 3ggx s SER 37 Cb -0.01 -1.53 0.05 0.00 -1.71 0.00 0.00 66.02 62.82 3ggx s SER 37 CO 0.03 0.36 0.43 -0.76 1.20 0.00 0.00 173.24 174.50 3ggx s LEU 38 N -0.79 0.02 0.16 3.45 1.43 -1.26 -5.00 118.68 116.70 3ggx s LEU 38 Ca 0.12 0.92 -0.32 0.00 -1.03 0.00 0.00 54.13 53.82 3ggx s LEU 38 Cb -0.12 1.45 -0.17 0.00 0.03 0.00 0.00 46.19 47.39 3ggx s LEU 38 CO 0.02 -0.18 0.94 -0.81 0.23 0.00 0.00 176.35 176.55 3ggx n PRO 39 N 3.75 0.61 0.00 1.29 -0.04 -1.26 -4.74 135.00 134.61 3ggx n PRO 39 Ca -0.19 0.22 0.00 0.00 -0.04 0.00 0.00 63.50 63.48 3ggx n PRO 39 Cb 0.56 -1.55 0.00 0.00 -0.04 0.00 0.00 33.50 32.47 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 1.82 -1.98 3.91 0.55 0.00 -1.26 -4.97 105.19 103.25 3ggx n GLY 40 Ca 0.16 -1.45 -0.27 0.00 0.00 0.00 0.00 46.02 44.46 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 0.00 3.59 0.07 1.61 0.52 -1.26 -5.11 118.95 118.36 3ggx s ARG 41 Ca 0.00 0.08 0.08 0.00 -0.52 0.00 0.00 55.73 55.37 3ggx s ARG 41 Cb 0.00 -2.51 -0.03 0.00 0.52 0.00 0.00 34.95 32.93 3ggx s ARG 41 CO 0.00 0.01 -0.23 1.67 0.02 0.00 0.00 175.30 176.77 3ggx s TRP 42 N -2.42 1.98 0.03 -0.53 1.48 -1.26 -4.78 118.94 113.43 3ggx s TRP 42 Ca 0.45 -0.39 -0.06 0.00 -1.06 0.00 0.00 56.10 55.04 3ggx s TRP 42 Cb -0.10 -1.14 -0.05 0.00 -1.16 0.00 0.00 33.47 31.02 3ggx s TRP 42 CO 0.37 0.16 0.28 0.15 -4.06 0.00 0.00 176.95 173.85 3ggx s LYS 43 N -1.48 3.59 0.64 3.25 1.02 -0.55 -4.78 119.74 121.44 3ggx s LYS 43 Ca 0.09 -0.07 -0.15 0.00 0.02 0.00 0.00 55.97 55.86 3ggx s LYS 43 Cb -0.09 -3.05 -0.01 0.00 -0.52 0.00 0.00 37.83 34.15 3ggx s LYS 43 CO 0.03 0.63 1.11 -1.25 -0.92 0.00 0.00 175.35 174.94 3ggx s PRO 44 N -1.86 2.88 -0.25 -1.68 0.04 -1.26 -1.69 135.00 131.17 3ggx s PRO 44 Ca 0.29 1.39 -0.26 0.00 0.04 0.00 0.00 61.00 62.46 3ggx s PRO 44 Cb -0.13 -1.96 0.11 0.00 0.04 0.00 0.00 34.50 32.56 3ggx s PRO 44 CO 0.17 -1.18 0.98 0.21 0.04 0.00 0.00 177.00 177.22 3ggx s LYS 45 N -4.04 0.58 0.04 4.56 2.20 -1.17 -4.85 119.74 117.05 3ggx s LYS 45 Ca 0.67 0.56 0.06 0.00 -0.36 0.00 0.00 55.97 56.90 3ggx s LYS 45 Cb -0.20 0.28 -0.03 0.00 -1.51 0.00 0.00 37.83 36.36 3ggx s LYS 45 CO 0.40 -0.09 -0.13 -1.64 -0.36 0.00 0.00 175.35 173.53 3ggx s MET 46 N -0.01 2.25 -0.04 4.03 -1.94 -1.26 -1.03 119.30 121.29 3ggx s MET 46 Ca 0.02 -0.89 -0.03 0.00 -1.71 0.00 0.00 55.69 53.07 3ggx s MET 46 Cb -0.04 -2.31 0.01 0.00 2.01 0.00 0.00 34.83 34.50 3ggx s MET 46 CO -0.04 0.56 0.10 0.96 -0.01 0.00 0.00 175.02 176.60 3ggx s ILE 47 N -0.99 -0.01 -0.06 2.53 -4.36 -0.88 -4.97 121.20 112.47 3ggx s ILE 47 Ca 0.16 0.03 0.04 0.00 -0.26 0.00 0.00 60.65 60.62 3ggx s ILE 47 Cb -0.11 -0.16 -0.02 0.00 1.25 0.00 0.00 42.46 43.42 3ggx s ILE 47 CO 0.07 0.01 -0.17 -0.83 0.24 0.00 0.00 174.94 174.27 3ggx s GLY 48 N 0.21 1.47 0.00 6.27 0.00 -1.26 -1.67 107.32 112.35 3ggx s GLY 48 Ca -0.01 -0.99 0.00 0.00 0.00 0.00 0.00 44.72 43.72 3ggx s GLY 48 CO -0.01 -0.69 0.00 0.61 0.00 0.00 0.00 173.10 173.02 3ggx n GLY 49 N 2.58 4.86 0.37 0.20 0.00 -0.68 -4.98 105.19 107.53 3ggx n GLY 49 Ca -0.17 -1.71 -0.03 0.00 0.00 0.00 0.00 46.02 44.11 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 1.25 -0.61 -0.61 6.09 -2.02 -3.32 117.51 118.29 3ggx h ILE 50 Ca 0.00 -0.56 -0.45 0.00 -1.37 0.00 0.00 64.86 62.48 3ggx h ILE 50 Cb 0.00 -0.04 -0.34 0.00 0.47 0.00 0.00 36.82 36.91 3ggx h ILE 50 CO 0.00 0.27 -0.72 0.61 -3.07 0.00 0.00 178.15 175.24 3ggx n GLY 51 N -1.24 6.15 0.00 8.18 0.00 -1.26 -5.09 105.19 111.92 3ggx n GLY 51 Ca 0.10 -2.39 0.00 0.00 0.00 0.00 0.00 46.02 43.73 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 -0.79 0.08 3.59 -0.02 0.00 -1.25 -5.08 105.19 101.72 3ggx n GLY 52 Ca 0.40 -2.29 -0.34 0.00 0.00 0.00 0.00 46.02 43.79 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 -0.62 2.95 0.22 1.61 0.40 -1.26 -1.68 117.98 119.59 3ggx s PHE 53 Ca 0.00 0.03 0.07 0.00 -0.60 0.00 0.00 56.93 56.42 3ggx s PHE 53 Cb 0.00 -1.70 -0.05 0.00 0.51 0.00 0.00 43.02 41.78 3ggx s PHE 53 CO 0.00 0.35 -0.10 0.96 0.70 0.00 0.00 175.22 177.13 3ggx s ILE 54 N -0.84 1.56 0.14 0.64 -4.36 -0.67 -4.94 121.20 112.74 3ggx s ILE 54 Ca 0.13 -2.15 -0.20 0.00 -0.26 0.00 0.00 60.65 58.18 3ggx s ILE 54 Cb -0.11 -2.17 -0.07 0.00 1.25 0.00 0.00 42.46 41.35 3ggx s ILE 54 CO 0.02 -0.50 0.65 -0.54 0.24 0.00 0.00 174.94 174.81 3ggx s LYS 55 N -3.71 4.25 0.16 0.37 1.02 -1.26 -2.07 119.74 118.49 3ggx s LYS 55 Ca 0.24 0.81 -0.03 0.00 0.02 0.00 0.00 55.97 57.01 3ggx s LYS 55 Cb 0.02 -3.09 -0.03 0.00 -0.52 0.00 0.00 37.83 34.20 3ggx s LYS 55 CO 0.08 0.53 0.14 0.14 -0.92 0.00 0.00 175.35 175.32 3ggx s VAL 56 N -1.29 0.07 -0.21 3.17 -7.23 -0.20 -4.76 120.40 109.95 3ggx s VAL 56 Ca 0.36 -1.80 -0.10 0.00 -1.81 0.00 0.00 61.98 58.63 3ggx s VAL 56 Cb -0.19 -2.11 -0.05 0.00 0.56 0.00 0.00 36.38 34.59 3ggx s VAL 56 CO 0.21 -0.31 0.13 -0.13 -0.31 0.00 0.00 175.10 174.69 3ggx s ARG 57 N -4.05 4.15 -0.21 4.82 0.52 0.10 -3.06 118.95 121.21 3ggx s ARG 57 Ca 0.26 -0.24 -0.06 0.00 -0.52 0.00 0.00 55.73 55.17 3ggx s ARG 57 Cb 0.06 -3.42 -0.03 0.00 0.52 0.00 0.00 34.95 32.08 3ggx s ARG 57 CO 0.04 0.25 0.02 -1.14 0.02 0.00 0.00 175.30 174.49 3ggx s GLN 58 N 0.49 3.65 0.06 3.54 0.74 -0.68 -1.01 119.66 126.45 3ggx s GLN 58 Ca 0.07 -0.50 0.07 0.00 0.05 0.00 0.00 55.36 55.06 3ggx s GLN 58 Cb -0.12 -3.14 -0.03 0.00 1.10 0.00 0.00 33.01 30.82 3ggx s GLN 58 CO -0.01 -0.01 -0.17 0.71 -0.55 0.00 0.00 175.29 175.26 3ggx s TYR 59 N 1.09 2.58 0.18 1.67 1.51 -0.92 -1.48 117.35 121.98 3ggx s TYR 59 Ca 0.03 -0.24 0.07 0.00 -1.01 0.00 0.00 57.07 55.92 3ggx s TYR 59 Cb -0.14 -1.44 -0.04 0.00 -0.11 0.00 0.00 41.96 40.22 3ggx s TYR 59 CO 0.02 0.30 0.01 -0.51 -1.11 0.00 0.00 175.55 174.25 3ggx s ASP 60 N -1.63 4.79 -1.29 2.29 1.01 -1.26 -2.62 116.67 117.97 3ggx s ASP 60 Ca 0.16 -0.41 -0.03 0.00 0.71 0.00 0.00 52.55 52.98 3ggx s ASP 60 Cb -0.11 -1.02 0.01 0.00 1.01 0.00 0.00 42.92 42.81 3ggx s ASP 60 CO 0.07 0.08 0.97 1.67 0.21 0.00 0.00 175.17 178.16 3ggx n GLN 61 N -0.22 -6.41 -3.25 8.23 7.27 -0.70 -4.96 117.38 117.34 3ggx n GLN 61 Ca -0.09 0.77 -0.38 0.00 0.07 0.00 0.00 57.00 57.36 3ggx n GLN 61 Cb 0.55 -5.68 -0.06 0.00 2.41 0.00 0.00 30.24 27.47 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 -3.42 5.15 0.09 1.69 -1.09 -0.66 -4.81 121.20 118.14 3ggx s ILE 62 Ca 0.18 1.07 -0.29 0.00 -2.23 0.00 0.00 60.65 59.38 3ggx s ILE 62 Cb -0.08 -3.87 -0.05 0.00 -1.58 0.00 0.00 42.46 36.87 3ggx s ILE 62 CO 0.76 0.31 0.94 -0.22 -1.23 0.00 0.00 174.94 175.50 3ggx s LEU 63 N 0.63 4.48 -0.08 2.97 2.96 -1.26 -2.88 118.68 125.50 3ggx s LEU 63 Ca 0.29 1.75 -0.04 0.00 -0.22 0.00 0.00 54.13 55.91 3ggx s LEU 63 Cb -0.16 -3.55 0.04 0.00 0.50 0.00 0.00 46.19 43.02 3ggx s LEU 63 CO 0.12 -0.08 0.19 -0.51 -1.32 0.00 0.00 176.35 174.76 3ggx s ILE 64 N 0.09 -0.07 -0.30 6.68 2.07 -0.59 -4.49 121.20 124.58 3ggx s ILE 64 Ca 0.47 0.18 -0.06 0.00 -1.41 0.00 0.00 60.65 59.82 3ggx s ILE 64 Cb -0.23 -0.31 0.02 0.00 0.13 0.00 0.00 42.46 42.07 3ggx s ILE 64 CO 0.29 0.07 0.08 -0.70 -1.91 0.00 0.00 174.94 172.77 3ggx s GLU 65 N 1.30 2.94 -0.42 3.50 2.12 -0.41 -0.72 118.70 127.01 3ggx s GLU 65 Ca -0.08 -0.96 -0.11 0.00 0.36 0.00 0.00 54.97 54.18 3ggx s GLU 65 Cb -0.11 -3.37 0.07 0.00 0.26 0.00 0.00 34.13 30.98 3ggx s GLU 65 CO -0.07 -0.50 0.28 0.42 -0.54 0.00 0.00 175.26 174.84 3ggx s ILE 66 N 1.46 4.51 -1.56 -3.70 1.01 0.19 -0.36 121.20 122.75 3ggx s ILE 66 Ca 0.01 -1.23 -0.15 0.00 0.00 0.00 0.00 60.65 59.29 3ggx s ILE 66 Cb -0.18 -3.70 0.10 0.00 0.01 0.00 0.00 42.46 38.69 3ggx s ILE 66 CO 0.02 -0.47 0.89 0.00 0.00 0.00 0.00 174.94 175.37 3ggx n GLY 68 N -1.56 2.26 3.67 0.00 0.00 -1.26 -5.07 105.19 103.23 3ggx n GLY 68 Ca 0.05 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.72 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 -2.51 3.13 0.56 1.61 4.02 -0.27 -5.08 115.29 116.74 3ggx s HIS 69 Ca 0.00 0.17 -0.15 0.00 1.02 0.00 0.00 55.06 56.10 3ggx s HIS 69 Cb 0.00 -1.77 -0.06 0.00 -1.02 0.00 0.00 32.58 29.73 3ggx s HIS 69 CO 0.00 0.46 1.01 0.15 1.02 0.00 0.00 174.74 177.37 3ggx s LYS 70 N -0.94 3.74 -0.30 1.40 1.02 -1.26 0.53 119.74 123.93 3ggx s LYS 70 Ca 0.14 0.95 -0.15 0.00 0.02 0.00 0.00 55.97 56.93 3ggx s LYS 70 Cb -0.11 -2.10 0.16 0.00 -0.52 0.00 0.00 37.83 35.25 3ggx s LYS 70 CO 0.03 -0.45 0.97 0.00 -0.92 0.00 0.00 175.35 174.98 3ggx s ALA 71 N -2.73 -2.59 -0.21 5.17 0.00 0.11 -4.62 121.76 116.89 3ggx s ALA 71 Ca 0.59 2.10 -0.06 0.00 0.00 0.00 0.00 51.96 54.58 3ggx s ALA 71 Cb -0.11 -1.97 -0.03 0.00 0.00 0.00 0.00 23.12 21.01 3ggx s ALA 71 CO 0.38 -0.83 0.03 0.42 0.00 0.00 0.00 175.76 175.76 3ggx s ILE 72 N 2.25 4.20 0.00 0.00 1.01 -1.26 -1.54 121.20 125.86 3ggx s ILE 72 Ca -0.04 -0.22 0.00 0.00 0.00 0.00 0.00 60.65 60.39 3ggx s ILE 72 Cb -0.06 -2.92 0.00 0.00 0.01 0.00 0.00 42.46 39.49 3ggx s ILE 72 CO -0.17 0.40 0.00 0.61 0.00 0.00 0.00 174.94 175.78 3ggx n GLY 73 N 4.34 2.98 3.82 6.18 0.00 -1.14 -4.89 105.19 116.48 3ggx n GLY 73 Ca -0.17 -0.75 -0.37 0.00 0.00 0.00 0.00 46.02 44.73 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 -2.93 4.73 -0.01 2.61 2.01 -1.26 -1.66 115.64 119.13 3ggx s THR 74 Ca 0.00 1.13 0.01 0.00 0.31 0.00 0.00 61.69 63.14 3ggx s THR 74 Cb 0.00 -3.85 -0.00 0.00 0.01 0.00 0.00 72.50 68.66 3ggx s THR 74 CO 0.00 0.39 -0.05 -0.69 -0.69 0.00 0.00 174.62 173.59 3ggx s VAL 75 N -1.30 0.37 0.31 3.82 1.01 -1.08 -4.51 120.40 119.02 3ggx s VAL 75 Ca 0.35 -0.19 0.08 0.00 0.00 0.00 0.00 61.98 62.22 3ggx s VAL 75 Cb -0.18 -0.32 -0.04 0.00 0.00 0.00 0.00 36.38 35.84 3ggx s VAL 75 CO 0.20 0.11 0.13 -0.76 0.00 0.00 0.00 175.10 174.78 3ggx s LEU 76 N -0.03 3.35 -0.10 3.92 1.43 -0.26 -2.16 118.68 124.84 3ggx s LEU 76 Ca 0.01 -0.65 -0.04 0.00 -1.03 0.00 0.00 54.13 52.42 3ggx s LEU 76 Cb -0.03 -1.86 0.05 0.00 0.03 0.00 0.00 46.19 44.39 3ggx s LEU 76 CO -0.00 -0.20 0.19 -0.69 0.23 0.00 0.00 176.35 175.88 3ggx s VAL 77 N -2.35 -0.29 0.06 -1.59 1.01 -0.18 -0.10 120.40 116.96 3ggx s VAL 77 Ca 0.36 0.32 -0.27 0.00 0.00 0.00 0.00 61.98 62.39 3ggx s VAL 77 Cb -0.04 -0.34 0.09 0.00 0.00 0.00 0.00 36.38 36.09 3ggx s VAL 77 CO 0.23 0.13 1.18 -0.83 0.00 0.00 0.00 175.10 175.81 3ggx s GLY 78 N 2.25 -0.16 -0.18 4.51 0.00 -0.89 0.02 107.32 112.87 3ggx s GLY 78 Ca 0.02 0.14 -0.01 0.00 0.00 0.00 0.00 44.72 44.86 3ggx s GLY 78 CO -0.07 2.39 1.21 -1.55 0.00 0.00 0.00 173.10 175.08 3ggx n PRO 79 N -0.67 0.41 -3.88 2.90 -0.04 -1.26 -3.44 135.00 129.02 3ggx n PRO 79 Ca -0.03 -0.67 -0.33 0.00 -0.04 0.00 0.00 63.50 62.44 3ggx n PRO 79 Cb 0.60 -2.07 -0.05 0.00 -0.04 0.00 0.00 33.50 31.95 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 4.61 5.39 0.34 0.52 -1.32 -1.26 -5.02 115.64 118.90 3ggx s THR 80 Ca 0.08 -0.18 0.12 0.00 -1.21 0.00 0.00 61.69 60.50 3ggx s THR 80 Cb 0.02 -3.58 0.06 0.00 -1.51 0.00 0.00 72.50 67.50 3ggx s THR 80 CO -0.01 0.25 1.77 -0.65 -2.21 0.00 0.00 174.62 173.78 3ggx h PRO 81 N 3.54 0.00 -4.20 7.08 0.11 -1.97 -3.44 132.00 133.12 3ggx h PRO 81 Ca -0.48 0.00 -0.14 0.00 0.11 0.00 0.00 66.00 65.50 3ggx h PRO 81 Cb 1.18 0.00 -0.14 0.00 0.11 0.00 0.00 31.00 32.14 3ggx h PRO 81 CO 0.71 0.44 -0.57 0.14 -0.21 0.00 0.00 178.00 178.51 3ggx s VAL 82 N -4.04 0.14 0.29 3.15 -7.23 -1.26 -5.07 120.40 106.38 3ggx s VAL 82 Ca -0.02 -1.70 -0.26 0.00 -1.81 0.00 0.00 61.98 58.19 3ggx s VAL 82 Cb 0.14 -1.75 -0.09 0.00 0.56 0.00 0.00 36.38 35.24 3ggx s VAL 82 CO 0.73 -0.64 0.91 0.20 -0.31 0.00 0.00 175.10 176.00 3ggx s ASN 83 N -2.97 7.35 -0.08 4.85 0.01 -1.26 -4.62 114.94 118.22 3ggx s ASN 83 Ca 0.15 1.79 0.04 0.00 -0.71 0.00 0.00 52.86 54.13 3ggx s ASN 83 Cb 0.07 -2.56 0.00 0.00 0.41 0.00 0.00 41.25 39.17 3ggx s ASN 83 CO -0.04 -0.01 -0.20 -0.63 -1.51 0.00 0.00 177.10 174.71 3ggx s ILE 84 N -1.52 1.72 -0.31 0.60 1.01 -0.69 0.49 121.20 122.50 3ggx s ILE 84 Ca 0.47 -0.83 -0.19 0.00 0.00 0.00 0.00 60.65 60.10 3ggx s ILE 84 Cb -0.20 -1.50 -0.01 0.00 0.01 0.00 0.00 42.46 40.77 3ggx s ILE 84 CO 0.25 0.48 0.58 -0.63 0.00 0.00 0.00 174.94 175.62 3ggx s ILE 85 N 0.35 4.98 0.61 2.92 -1.09 0.20 -1.43 121.20 127.74 3ggx s ILE 85 Ca -0.15 0.70 -0.02 0.00 -2.23 0.00 0.00 60.65 58.95 3ggx s ILE 85 Cb -0.16 -3.96 0.04 0.00 -1.58 0.00 0.00 42.46 36.80 3ggx s ILE 85 CO 0.06 -0.13 0.86 -0.83 -1.23 0.00 0.00 174.94 173.67 3ggx s GLY 86 N 1.67 1.75 0.58 6.18 0.00 -1.11 -2.15 107.32 114.25 3ggx s GLY 86 Ca 0.23 -1.14 0.29 0.00 0.00 0.00 0.00 44.72 44.09 3ggx s GLY 86 CO 0.12 -0.81 1.95 3.21 0.00 0.00 0.00 173.10 177.56 3ggx h ARG 87 N -0.18 0.00 0.00 2.90 3.08 -1.45 0.24 114.38 118.97 3ggx h ARG 87 Ca -0.43 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 59.62 3ggx h ARG 87 Cb 1.30 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 31.35 3ggx h ARG 87 CO 0.56 0.00 -0.01 -2.95 -1.07 0.00 0.00 179.97 176.50 3ggx h ASN 88 N 0.00 0.00 0.00 7.04 -1.07 -1.83 -2.09 115.58 117.63 3ggx h ASN 88 Ca 0.19 0.00 -0.19 0.00 0.07 0.00 0.00 56.30 56.37 3ggx h ASN 88 Cb 1.03 0.00 -0.04 0.00 -2.07 0.00 0.00 38.32 37.24 3ggx h ASN 88 CO -0.00 0.01 -1.76 0.18 0.07 0.00 0.00 177.43 175.92 3ggx n LEU 89 N -3.12 0.00 0.14 6.14 4.77 0.78 -4.44 117.00 121.27 3ggx n LEU 89 Ca -0.02 0.00 0.01 0.00 -0.03 0.00 0.00 56.01 55.98 3ggx n LEU 89 Cb 0.17 0.26 0.34 0.00 -2.33 0.00 0.00 43.42 41.85 3ggx n LEU 89 CO 0.23 0.26 0.76 -0.07 -1.33 0.00 0.00 177.39 177.24 3ggx h LEU 90 N 0.00 0.13 -0.57 2.23 3.38 -1.14 -0.72 115.31 118.63 3ggx h LEU 90 Ca -0.28 -0.04 -0.00 0.00 0.09 0.00 0.00 57.88 57.64 3ggx h LEU 90 Cb 1.60 -0.04 -0.03 0.00 0.09 0.00 0.00 40.66 42.29 3ggx h LEU 90 CO 0.02 0.43 0.34 0.71 0.09 0.00 0.00 178.44 180.03 3ggx h THR 91 N 0.12 1.17 0.00 0.22 1.35 -1.62 -0.51 112.91 113.63 3ggx h THR 91 Ca 0.02 -0.39 0.00 0.00 -0.55 0.00 0.00 66.41 65.48 3ggx h THR 91 Cb 0.60 0.41 0.00 0.00 -1.73 0.00 0.00 68.15 67.43 3ggx h THR 91 CO 0.04 0.18 0.00 1.56 -0.25 0.00 0.00 175.52 177.05 3ggx h GLN 92 N 0.76 0.00 -0.45 4.72 4.20 -1.34 -0.02 115.11 122.98 3ggx h GLN 92 Ca 0.20 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.91 3ggx h GLN 92 Cb -0.01 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.77 3ggx h GLN 92 CO -0.04 0.00 0.00 0.44 -0.67 0.00 0.00 178.83 178.56 3ggx n ILE 93 N -2.64 1.54 -3.38 2.54 -5.35 -1.09 -4.89 119.36 106.09 3ggx n ILE 93 Ca -0.00 -1.26 -0.18 0.00 -0.27 0.00 0.00 62.75 61.04 3ggx n ILE 93 Cb 0.16 0.22 0.08 0.00 -1.74 0.00 0.00 39.64 38.36 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 0.56 -0.34 3.85 3.28 0.00 -0.02 -4.99 105.19 107.53 3ggx n GLY 94 Ca 0.19 0.10 -0.38 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 -1.07 0.19 -0.11 0.00 -4.23 -1.26 -4.67 115.64 104.49 3ggx s THR 96 Ca 0.21 -1.58 -0.05 0.00 -1.18 0.00 0.00 61.69 59.08 3ggx s THR 96 Cb -0.15 -1.42 -0.04 0.00 1.34 0.00 0.00 72.50 72.24 3ggx s THR 96 CO 0.10 -0.87 0.09 -0.76 -0.54 0.00 0.00 174.62 172.64 3ggx s LEU 97 N -2.84 4.11 -0.03 4.79 1.43 -1.26 -5.10 118.68 119.78 3ggx s LEU 97 Ca 0.05 0.35 -0.03 0.00 -1.03 0.00 0.00 54.13 53.48 3ggx s LEU 97 Cb 0.06 -1.98 0.01 0.00 0.03 0.00 0.00 46.19 44.31 3ggx s LEU 97 CO -0.10 0.39 0.08 0.20 0.23 0.00 0.00 176.35 177.15 3ggx s ASN 98 N -0.94 -0.08 0.00 2.29 0.01 -1.26 -5.31 114.94 109.65 3ggx s ASN 98 Ca 0.14 0.16 0.00 0.00 -0.71 0.00 0.00 52.86 52.45 3ggx s ASN 98 Cb -0.12 0.16 0.00 0.00 0.41 0.00 0.00 41.25 41.70 3ggx s ASN 98 CO 0.03 -0.03 0.00 2.22 -1.51 0.00 0.00 177.10 177.81