#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 4.32 -0.16 0.54 0.74 -1.26 -5.05 119.66 118.79 3ggx s GLN 2 Ca 0.00 0.44 0.01 0.00 0.05 0.00 0.00 55.36 55.85 3ggx s GLN 2 Cb 0.00 -3.42 0.02 0.00 1.10 0.00 0.00 33.01 30.71 3ggx s GLN 2 CO 0.00 0.19 -0.16 0.42 -0.55 0.00 0.00 175.29 175.19 3ggx s ILE 3 N 0.52 1.74 0.71 -2.34 1.01 -1.26 -5.13 121.20 116.46 3ggx s ILE 3 Ca 0.25 -0.77 -0.11 0.00 0.00 0.00 0.00 60.65 60.02 3ggx s ILE 3 Cb -0.15 -1.63 0.16 0.00 0.01 0.00 0.00 42.46 40.86 3ggx s ILE 3 CO 0.10 0.46 0.97 0.35 0.00 0.00 0.00 174.94 176.82 3ggx n THR 4 N 4.71 0.00 -1.13 2.92 -2.24 -1.26 -5.02 114.28 112.27 3ggx n THR 4 Ca -0.18 -0.75 0.06 0.00 -2.27 0.00 0.00 64.05 60.90 3ggx n THR 4 Cb 0.50 -1.60 0.08 0.00 -2.10 0.00 0.00 70.33 67.21 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 1.59 -0.07 3.22 4.77 -1.26 -4.68 117.00 120.58 3ggx n LEU 5 Ca 0.12 -2.24 -0.07 0.00 -0.03 0.00 0.00 56.01 53.79 3ggx n LEU 5 Cb 0.43 -0.24 0.10 0.00 -2.33 0.00 0.00 43.42 41.38 3ggx n LEU 5 CO 0.31 0.53 0.69 -0.50 -1.33 0.00 0.00 177.39 177.09 3ggx h TRP 6 N 0.00 0.82 -3.23 -1.77 4.06 -2.07 -3.42 115.95 110.34 3ggx h TRP 6 Ca 0.00 -0.19 -0.46 0.00 2.06 0.00 0.00 58.89 60.30 3ggx h TRP 6 Cb 1.02 -0.19 0.05 0.00 -1.00 0.00 0.00 29.16 29.04 3ggx h TRP 6 CO 0.02 0.90 0.08 -0.65 -3.56 0.00 0.00 178.44 175.23 3ggx s GLN 7 N -4.55 2.71 -0.03 0.49 1.11 -1.26 -5.07 119.66 113.06 3ggx s GLN 7 Ca -0.09 -0.34 -0.30 0.00 0.01 0.00 0.00 55.36 54.65 3ggx s GLN 7 Cb 0.13 -2.36 -0.03 0.00 -1.01 0.00 0.00 33.01 29.74 3ggx s GLN 7 CO 0.83 -0.73 1.08 1.03 0.01 0.00 0.00 175.29 177.51 3ggx s ARG 8 N -4.90 4.45 -0.77 2.91 0.52 -1.26 -4.92 118.95 114.98 3ggx s ARG 8 Ca 0.55 1.54 -0.14 0.00 -0.52 0.00 0.00 55.73 57.16 3ggx s ARG 8 Cb -0.10 -3.48 -0.11 0.00 0.52 0.00 0.00 34.95 31.78 3ggx s ARG 8 CO 0.42 -0.25 1.94 -0.35 0.02 0.00 0.00 175.30 177.08 3ggx n PRO 9 N 4.47 1.62 -2.93 3.54 -0.04 -1.26 -4.90 135.00 135.51 3ggx n PRO 9 Ca 0.08 -1.59 -0.40 0.00 -0.04 0.00 0.00 63.50 61.56 3ggx n PRO 9 Cb 0.48 -2.66 -0.05 0.00 -0.04 0.00 0.00 33.50 31.23 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 0.62 4.45 0.23 1.53 1.43 -1.26 -1.64 118.68 124.04 3ggx s LEU 10 Ca 0.47 1.51 -0.08 0.00 -1.03 0.00 0.00 54.13 55.00 3ggx s LEU 10 Cb 0.12 -3.31 -0.02 0.00 0.03 0.00 0.00 46.19 43.01 3ggx s LEU 10 CO 0.06 -0.01 0.34 0.68 0.23 0.00 0.00 176.35 177.64 3ggx s VAL 11 N 0.02 0.00 0.04 -1.59 -7.23 -0.52 -4.94 120.40 106.17 3ggx s VAL 11 Ca 0.41 -1.64 -0.26 0.00 -1.81 0.00 0.00 61.98 58.68 3ggx s VAL 11 Cb -0.21 -2.30 -0.05 0.00 0.56 0.00 0.00 36.38 34.38 3ggx s VAL 11 CO 0.24 -0.01 0.81 -0.89 -0.31 0.00 0.00 175.10 174.94 3ggx s THR 12 N -4.07 4.75 0.25 5.32 2.01 -1.26 -2.00 115.64 120.64 3ggx s THR 12 Ca 0.29 1.72 0.11 0.00 0.31 0.00 0.00 61.69 64.12 3ggx s THR 12 Cb 0.02 -4.16 -0.05 0.00 0.01 0.00 0.00 72.50 68.33 3ggx s THR 12 CO 0.10 0.32 -0.18 0.27 -0.69 0.00 0.00 174.62 174.43 3ggx s ILE 13 N 0.19 2.58 -0.12 1.82 -4.36 0.19 -2.10 121.20 119.39 3ggx s ILE 13 Ca 0.41 -2.24 0.03 0.00 -0.26 0.00 0.00 60.65 58.60 3ggx s ILE 13 Cb -0.21 -2.33 0.00 0.00 1.25 0.00 0.00 42.46 41.18 3ggx s ILE 13 CO 0.24 -0.32 -0.22 -0.75 0.24 0.00 0.00 174.94 174.13 3ggx s LYS 14 N -3.30 3.05 -0.06 0.37 2.20 0.14 -0.89 119.74 121.26 3ggx s LYS 14 Ca 0.28 -0.86 -0.00 0.00 -0.36 0.00 0.00 55.97 55.02 3ggx s LYS 14 Cb -0.06 -2.38 0.03 0.00 -1.51 0.00 0.00 37.83 33.91 3ggx s LYS 14 CO 0.14 0.09 -0.01 -1.50 -0.36 0.00 0.00 175.35 173.71 3ggx s ILE 15 N 0.57 0.37 -1.28 5.43 2.07 0.12 -1.38 121.20 127.11 3ggx s ILE 15 Ca -0.13 0.06 -0.21 0.00 -1.41 0.00 0.00 60.65 58.96 3ggx s ILE 15 Cb -0.17 -0.48 0.03 0.00 0.13 0.00 0.00 42.46 41.97 3ggx s ILE 15 CO 0.04 0.23 0.40 0.61 -1.91 0.00 0.00 174.94 174.30 3ggx n GLY 16 N 4.67 -0.53 3.19 1.50 0.00 -1.26 0.65 105.19 113.41 3ggx n GLY 16 Ca -0.15 0.26 0.00 0.00 0.00 0.00 0.00 46.02 46.13 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 -2.23 3.08 3.86 -0.02 0.00 -1.26 -5.01 105.19 103.61 3ggx n GLY 17 Ca -0.18 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.47 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 -0.20 3.39 0.23 1.61 -0.21 0.21 -5.09 119.66 119.60 3ggx s GLN 18 Ca 0.00 -0.18 -0.11 0.00 0.02 0.00 0.00 55.36 55.09 3ggx s GLN 18 Cb 0.00 -3.14 -0.07 0.00 1.00 0.00 0.00 33.01 30.80 3ggx s GLN 18 CO 0.00 0.76 0.58 -0.51 -2.12 0.00 0.00 175.29 174.00 3ggx s LEU 19 N -1.11 4.18 0.05 2.90 1.43 -1.26 0.16 118.68 125.04 3ggx s LEU 19 Ca 0.16 1.00 -0.24 0.00 -1.03 0.00 0.00 54.13 54.02 3ggx s LEU 19 Cb -0.12 -3.67 0.06 0.00 0.03 0.00 0.00 46.19 42.49 3ggx s LEU 19 CO 0.05 -0.06 0.57 -0.54 0.23 0.00 0.00 176.35 176.61 3ggx s LYS 20 N -2.69 1.10 -0.15 1.70 1.02 -0.07 -4.95 119.74 115.70 3ggx s LYS 20 Ca 0.47 -0.18 -0.12 0.00 0.02 0.00 0.00 55.97 56.15 3ggx s LYS 20 Cb -0.12 0.51 -0.05 0.00 -0.52 0.00 0.00 37.83 37.65 3ggx s LYS 20 CO 0.20 -0.41 0.25 -1.21 -0.92 0.00 0.00 175.35 173.26 3ggx s GLU 21 N -2.48 4.12 0.05 1.68 0.41 -1.26 0.53 118.70 121.75 3ggx s GLU 21 Ca -0.05 0.02 0.02 0.00 -0.41 0.00 0.00 54.97 54.55 3ggx s GLU 21 Cb -0.01 -3.38 -0.03 0.00 -1.78 0.00 0.00 34.13 28.94 3ggx s GLU 21 CO -0.02 0.35 -0.07 0.00 -0.49 0.00 0.00 175.26 175.03 3ggx s ALA 22 N 0.15 0.56 -0.08 5.21 0.00 -0.85 -4.19 121.76 122.57 3ggx s ALA 22 Ca 0.15 -0.82 -0.17 0.00 0.00 0.00 0.00 51.96 51.12 3ggx s ALA 22 Cb -0.13 0.07 -0.05 0.00 0.00 0.00 0.00 23.12 23.02 3ggx s ALA 22 CO 0.03 -0.07 0.45 -1.17 0.00 0.00 0.00 175.76 175.01 3ggx s LEU 23 N -1.75 4.33 -0.27 0.00 2.96 0.18 -1.44 118.68 122.70 3ggx s LEU 23 Ca -0.08 0.85 -0.26 0.00 -0.22 0.00 0.00 54.13 54.41 3ggx s LEU 23 Cb -0.08 -2.65 0.00 0.00 0.50 0.00 0.00 46.19 43.96 3ggx s LEU 23 CO -0.01 0.10 0.91 -0.76 -1.32 0.00 0.00 176.35 175.28 3ggx s LEU 24 N 0.12 4.06 -0.34 -0.68 1.43 -0.65 0.22 118.68 122.83 3ggx s LEU 24 Ca 0.25 1.04 0.00 0.00 -1.03 0.00 0.00 54.13 54.39 3ggx s LEU 24 Cb -0.16 -3.31 0.11 0.00 0.03 0.00 0.00 46.19 42.86 3ggx s LEU 24 CO 0.11 -0.63 0.12 -0.62 0.23 0.00 0.00 176.35 175.56 3ggx s ASP 25 N 1.42 4.03 0.38 2.29 -1.08 -0.20 -4.80 116.67 118.71 3ggx s ASP 25 Ca 0.38 -1.93 0.26 0.00 -0.52 0.00 0.00 52.55 50.75 3ggx s ASP 25 Cb -0.14 -0.99 0.76 0.00 -1.46 0.00 0.00 42.92 41.09 3ggx s ASP 25 CO 0.09 -0.38 1.75 0.71 0.52 0.00 0.00 175.17 177.86 3ggx h THR 26 N 6.21 0.00 -0.45 1.71 1.35 -1.94 -2.73 112.91 117.06 3ggx h THR 26 Ca -0.09 -0.66 -0.01 0.00 -0.55 0.00 0.00 66.41 65.09 3ggx h THR 26 Cb 1.00 1.62 -0.01 0.00 -1.73 0.00 0.00 68.15 69.03 3ggx h THR 26 CO 0.48 0.00 0.02 0.61 -0.25 0.00 0.00 175.52 176.38 3ggx n GLY 27 N 0.79 2.67 3.08 5.82 0.00 -1.26 -4.79 105.19 111.50 3ggx n GLY 27 Ca 0.03 -0.70 -0.32 0.00 0.00 0.00 0.00 46.02 45.03 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 -2.34 2.19 0.22 4.61 0.00 -1.03 -4.99 121.76 120.42 3ggx s ALA 28 Ca 0.41 -1.18 -0.04 0.00 0.00 0.00 0.00 51.96 51.16 3ggx s ALA 28 Cb 0.32 -1.19 0.22 0.00 0.00 0.00 0.00 23.12 22.47 3ggx s ALA 28 CO 0.12 -0.47 1.66 -0.44 0.00 0.00 0.00 175.76 176.63 3ggx h ASP 29 N 7.96 0.78 -2.61 0.00 3.32 -1.86 -1.45 116.42 122.56 3ggx h ASP 29 Ca -0.40 -0.26 -0.58 0.00 0.02 0.00 0.00 57.03 55.81 3ggx h ASP 29 Cb 1.13 -0.21 -0.10 0.00 0.22 0.00 0.00 39.33 40.36 3ggx h ASP 29 CO 0.58 0.95 -0.65 -1.81 -1.72 0.00 0.00 179.24 176.59 3ggx s ASP 30 N -6.72 4.73 -0.12 6.45 1.01 -1.26 -3.58 116.67 117.18 3ggx s ASP 30 Ca -0.09 -0.47 -0.21 0.00 0.71 0.00 0.00 52.55 52.48 3ggx s ASP 30 Cb 0.13 -0.98 -0.04 0.00 1.01 0.00 0.00 42.92 43.05 3ggx s ASP 30 CO 0.83 0.05 0.62 -0.89 0.21 0.00 0.00 175.17 175.99 3ggx s THR 31 N -1.95 5.08 -0.20 -1.27 2.01 -1.26 -3.49 115.64 114.56 3ggx s THR 31 Ca 0.29 1.23 -0.02 0.00 0.31 0.00 0.00 61.69 63.50 3ggx s THR 31 Cb -0.08 -3.95 0.06 0.00 0.01 0.00 0.00 72.50 68.54 3ggx s THR 31 CO 0.19 0.24 0.02 0.54 -0.69 0.00 0.00 174.62 174.92 3ggx s VAL 32 N 1.03 0.71 0.28 3.82 0.11 -0.66 -0.98 120.40 124.70 3ggx s VAL 32 Ca 0.32 -0.66 -0.00 0.00 -2.93 0.00 0.00 61.98 58.71 3ggx s VAL 32 Cb -0.16 -1.16 -0.04 0.00 -1.53 0.00 0.00 36.38 33.49 3ggx s VAL 32 CO 0.14 -0.17 0.48 -0.76 -3.33 0.00 0.00 175.10 171.46 3ggx s LEU 33 N 1.78 4.12 0.72 2.54 1.43 0.12 -2.01 118.68 127.37 3ggx s LEU 33 Ca -0.02 0.45 -0.14 0.00 -1.03 0.00 0.00 54.13 53.39 3ggx s LEU 33 Cb -0.17 -3.27 0.03 0.00 0.03 0.00 0.00 46.19 42.81 3ggx s LEU 33 CO -0.08 -0.18 1.13 -1.61 0.23 0.00 0.00 176.35 175.85 3ggx s GLU 34 N -3.84 2.40 -0.17 1.70 2.02 -1.26 -2.13 118.70 117.43 3ggx s GLU 34 Ca 0.40 1.44 -0.41 0.00 0.02 0.00 0.00 54.97 56.42 3ggx s GLU 34 Cb -0.10 -1.90 -0.19 0.00 0.10 0.00 0.00 34.13 32.04 3ggx s GLU 34 CO 0.32 -1.57 1.22 0.39 0.02 0.00 0.00 175.26 175.64 3ggx n GLU 35 N -2.84 0.00 -3.81 1.61 -0.58 -1.22 -4.60 120.64 109.19 3ggx n GLU 35 Ca 0.11 0.00 -0.08 0.00 -0.42 0.00 0.00 57.16 56.77 3ggx n GLU 35 Cb 0.52 -1.46 0.03 0.00 -0.57 0.00 0.00 31.44 29.96 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 2.18 -0.09 3.49 0.23 -1.26 -5.02 119.30 119.84 3ggx s MET 36 Ca 0.93 -1.42 0.04 0.00 -1.03 0.00 0.00 55.69 54.22 3ggx s MET 36 Cb -1.31 0.60 -0.00 0.00 -1.53 0.00 0.00 34.83 32.59 3ggx s MET 36 CO 0.64 -1.02 -0.23 -1.12 -2.03 0.00 0.00 175.02 171.25 3ggx s SER 37 N -3.13 2.96 0.45 -1.18 0.01 -1.26 -5.01 113.70 106.53 3ggx s SER 37 Ca 0.17 -0.52 0.06 0.00 1.31 0.00 0.00 55.95 56.96 3ggx s SER 37 Cb -0.05 -1.22 -0.03 0.00 0.21 0.00 0.00 66.02 64.93 3ggx s SER 37 CO 0.11 0.17 0.18 -0.76 0.41 0.00 0.00 173.24 173.35 3ggx s LEU 38 N 0.25 2.92 0.09 2.44 1.43 -1.26 -5.13 118.68 119.42 3ggx s LEU 38 Ca -0.15 -1.21 -0.11 0.00 -1.03 0.00 0.00 54.13 51.64 3ggx s LEU 38 Cb -0.17 -1.26 -0.06 0.00 0.03 0.00 0.00 46.19 44.73 3ggx s LEU 38 CO 0.07 -0.67 0.43 -2.16 0.23 0.00 0.00 176.35 174.25 3ggx s PRO 39 N -3.95 3.80 0.00 1.29 0.04 -1.26 -5.02 135.00 129.90 3ggx s PRO 39 Ca 0.35 0.24 0.00 0.00 0.04 0.00 0.00 61.00 61.62 3ggx s PRO 39 Cb 0.03 -2.98 0.00 0.00 0.04 0.00 0.00 34.50 31.59 3ggx s PRO 39 CO 0.19 0.54 0.00 0.41 0.04 0.00 0.00 177.00 178.18 3ggx n GLY 40 N 0.86 0.04 3.92 0.56 0.00 -1.26 -4.95 105.19 104.35 3ggx n GLY 40 Ca -0.07 -2.29 -0.28 0.00 0.00 0.00 0.00 46.02 43.38 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 -0.01 1.87 0.12 1.61 0.52 -1.26 -5.11 118.95 116.69 3ggx s ARG 41 Ca 0.00 -0.13 -0.23 0.00 -0.52 0.00 0.00 55.73 54.85 3ggx s ARG 41 Cb 0.00 -2.03 0.06 0.00 0.52 0.00 0.00 34.95 33.50 3ggx s ARG 41 CO 0.00 -1.57 0.57 1.67 0.02 0.00 0.00 175.30 175.99 3ggx s TRP 42 N -3.48 -0.49 0.02 -0.53 1.48 -1.26 -4.63 118.94 110.05 3ggx s TRP 42 Ca 0.63 0.38 0.02 0.00 -1.06 0.00 0.00 56.10 56.07 3ggx s TRP 42 Cb -0.10 0.47 -0.01 0.00 -1.16 0.00 0.00 33.47 32.67 3ggx s TRP 42 CO 0.48 -0.77 -0.07 0.15 -4.06 0.00 0.00 176.95 172.68 3ggx s LYS 43 N -3.29 0.50 0.72 3.25 1.02 -1.02 -4.85 119.74 116.06 3ggx s LYS 43 Ca -0.01 -0.48 -0.12 0.00 0.02 0.00 0.00 55.97 55.38 3ggx s LYS 43 Cb -0.00 -0.38 0.03 0.00 -0.52 0.00 0.00 37.83 36.95 3ggx s LYS 43 CO -0.09 0.09 1.10 -1.25 -0.92 0.00 0.00 175.35 174.28 3ggx s PRO 44 N -0.84 2.54 0.18 -1.68 0.04 -1.26 0.14 135.00 134.12 3ggx s PRO 44 Ca -0.04 1.24 -0.10 0.00 0.04 0.00 0.00 61.00 62.15 3ggx s PRO 44 Cb -0.06 -1.93 -0.01 0.00 0.04 0.00 0.00 34.50 32.55 3ggx s PRO 44 CO 0.00 -1.43 0.33 0.21 0.04 0.00 0.00 177.00 176.15 3ggx s LYS 45 N -4.56 1.25 -0.08 4.56 2.20 -0.99 -4.76 119.74 117.34 3ggx s LYS 45 Ca 0.63 -1.18 0.04 0.00 -0.36 0.00 0.00 55.97 55.11 3ggx s LYS 45 Cb -0.18 0.40 -0.00 0.00 -1.51 0.00 0.00 37.83 36.54 3ggx s LYS 45 CO 0.50 -0.47 -0.22 1.41 -0.36 0.00 0.00 175.35 176.20 3ggx s MET 46 N -3.98 2.73 0.01 4.03 -2.45 -1.26 -2.47 119.30 115.91 3ggx s MET 46 Ca 0.18 -0.81 0.02 0.00 -1.25 0.00 0.00 55.69 53.83 3ggx s MET 46 Cb 0.02 -2.12 -0.01 0.00 1.25 0.00 0.00 34.83 33.97 3ggx s MET 46 CO 0.02 0.20 -0.06 0.96 1.05 0.00 0.00 175.02 177.19 3ggx s ILE 47 N 0.27 0.43 -0.02 10.11 -4.36 0.58 -4.94 121.20 123.27 3ggx s ILE 47 Ca -0.15 -0.42 0.02 0.00 -0.26 0.00 0.00 60.65 59.83 3ggx s ILE 47 Cb -0.17 -0.40 0.00 0.00 1.25 0.00 0.00 42.46 43.15 3ggx s ILE 47 CO 0.07 -0.01 -0.05 -0.83 0.24 0.00 0.00 174.94 174.36 3ggx s GLY 48 N -0.47 0.33 0.00 6.27 0.00 -1.26 0.16 107.32 112.35 3ggx s GLY 48 Ca -0.01 -0.18 0.00 0.00 0.00 0.00 0.00 44.72 44.53 3ggx s GLY 48 CO -0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.10 173.71 3ggx n GLY 49 N 3.30 5.27 3.76 0.20 0.00 -0.82 -4.98 105.19 111.92 3ggx n GLY 49 Ca -0.17 -1.44 -0.41 0.00 0.00 0.00 0.00 46.02 44.00 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 1.44 2.84 0.00 -0.61 1.01 -1.26 -3.01 121.20 121.61 3ggx s ILE 50 Ca 0.00 0.82 0.00 0.00 0.00 0.00 0.00 60.65 61.47 3ggx s ILE 50 Cb 0.00 -3.52 0.00 0.00 0.01 0.00 0.00 42.46 38.95 3ggx s ILE 50 CO 0.00 0.18 0.00 0.61 0.00 0.00 0.00 174.94 175.73 3ggx n GLY 51 N 1.14 2.94 0.00 6.18 0.00 -1.26 -4.97 105.19 109.22 3ggx n GLY 51 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.03 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 -0.84 0.82 3.72 -0.02 0.00 -1.16 -5.11 105.19 102.60 3ggx n GLY 52 Ca 0.00 -1.89 -0.25 0.00 0.00 0.00 0.00 46.02 43.88 3ggx n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3ggx s PHE 53 N -2.62 2.94 0.07 1.61 0.40 -1.26 -1.94 117.98 117.18 3ggx s PHE 53 Ca 0.00 -0.12 0.01 0.00 -0.60 0.00 0.00 56.93 56.22 3ggx s PHE 53 Cb 0.00 -1.39 -0.04 0.00 0.51 0.00 0.00 43.02 42.10 3ggx s PHE 53 CO 0.00 0.53 -0.05 0.96 0.70 0.00 0.00 175.22 177.36 3ggx s ILE 54 N -1.87 0.50 -0.19 0.64 -4.36 0.42 -4.93 121.20 111.40 3ggx s ILE 54 Ca 0.30 -1.72 -0.08 0.00 -0.26 0.00 0.00 60.65 58.88 3ggx s ILE 54 Cb -0.09 -1.41 -0.04 0.00 1.25 0.00 0.00 42.46 42.17 3ggx s ILE 54 CO 0.21 -0.82 0.09 -0.75 0.24 0.00 0.00 174.94 173.90 3ggx s LYS 55 N -3.42 4.04 0.34 0.37 2.47 -1.26 -0.31 119.74 121.97 3ggx s LYS 55 Ca 0.06 -0.29 0.03 0.00 -1.56 0.00 0.00 55.97 54.21 3ggx s LYS 55 Cb 0.03 -3.29 -0.04 0.00 -1.46 0.00 0.00 37.83 33.07 3ggx s LYS 55 CO -0.05 0.30 0.10 0.14 0.16 0.00 0.00 175.35 176.00 3ggx s VAL 56 N 0.33 0.75 -0.07 4.02 -7.23 -1.03 -4.47 120.40 112.70 3ggx s VAL 56 Ca 0.05 -2.00 0.03 0.00 -1.81 0.00 0.00 61.98 58.25 3ggx s VAL 56 Cb -0.12 -2.57 -0.02 0.00 0.56 0.00 0.00 36.38 34.23 3ggx s VAL 56 CO -0.01 0.00 -0.14 -0.13 -0.31 0.00 0.00 175.10 174.52 3ggx s ARG 57 N -3.84 2.75 -0.23 4.82 0.52 0.14 -2.35 118.95 120.76 3ggx s ARG 57 Ca 0.32 -0.69 -0.09 0.00 -0.52 0.00 0.00 55.73 54.75 3ggx s ARG 57 Cb 0.06 -2.45 -0.04 0.00 0.52 0.00 0.00 34.95 33.03 3ggx s ARG 57 CO 0.15 0.51 0.12 -1.14 0.02 0.00 0.00 175.30 174.96 3ggx s GLN 58 N -0.44 3.97 -0.08 3.54 0.74 0.37 -1.00 119.66 126.77 3ggx s GLN 58 Ca 0.05 -0.33 0.03 0.00 0.05 0.00 0.00 55.36 55.17 3ggx s GLN 58 Cb -0.12 -3.42 -0.02 0.00 1.10 0.00 0.00 33.01 30.55 3ggx s GLN 58 CO 0.02 0.07 -0.16 0.71 -0.55 0.00 0.00 175.29 175.38 3ggx s TYR 59 N 0.99 2.69 0.14 1.67 1.51 0.36 -2.43 117.35 122.27 3ggx s TYR 59 Ca 0.06 -0.42 0.03 0.00 -1.01 0.00 0.00 57.07 55.73 3ggx s TYR 59 Cb -0.14 -1.69 -0.04 0.00 -0.11 0.00 0.00 41.96 39.98 3ggx s TYR 59 CO 0.04 -0.02 0.22 -0.51 -1.11 0.00 0.00 175.55 174.17 3ggx s ASP 60 N -0.27 6.08 -0.99 2.29 1.01 -1.26 0.22 116.67 123.75 3ggx s ASP 60 Ca 0.01 0.10 -0.02 0.00 0.71 0.00 0.00 52.55 53.34 3ggx s ASP 60 Cb -0.13 -1.77 -0.03 0.00 1.01 0.00 0.00 42.92 42.00 3ggx s ASP 60 CO 0.03 0.08 0.85 0.00 0.21 0.00 0.00 175.17 176.34 3ggx n GLN 61 N -0.31 -4.03 -4.98 8.23 6.02 -1.04 -4.88 117.38 116.39 3ggx n GLN 61 Ca -0.07 0.76 -0.32 0.00 -0.01 0.00 0.00 57.00 57.35 3ggx n GLN 61 Cb 0.54 -5.40 -0.14 0.00 1.02 0.00 0.00 30.24 26.26 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 -3.33 2.79 -0.24 5.09 -1.09 0.40 -4.83 121.20 120.00 3ggx s ILE 62 Ca 0.19 -0.81 -0.10 0.00 -2.23 0.00 0.00 60.65 57.69 3ggx s ILE 62 Cb -0.02 -2.08 -0.05 0.00 -1.58 0.00 0.00 42.46 38.72 3ggx s ILE 62 CO 0.65 0.58 0.15 -0.22 -1.23 0.00 0.00 174.94 174.87 3ggx s LEU 63 N -0.48 4.09 -0.03 2.97 2.96 -1.26 -1.43 118.68 125.50 3ggx s LEU 63 Ca 0.06 0.11 0.02 0.00 -0.22 0.00 0.00 54.13 54.10 3ggx s LEU 63 Cb -0.12 -2.09 0.01 0.00 0.50 0.00 0.00 46.19 44.48 3ggx s LEU 63 CO 0.01 0.07 -0.09 -0.63 -1.32 0.00 0.00 176.35 174.40 3ggx s ILE 64 N 1.00 0.82 -0.24 6.68 1.01 0.17 -4.58 121.20 126.05 3ggx s ILE 64 Ca 0.07 -0.37 -0.17 0.00 0.00 0.00 0.00 60.65 60.19 3ggx s ILE 64 Cb -0.13 -0.73 -0.03 0.00 0.01 0.00 0.00 42.46 41.57 3ggx s ILE 64 CO 0.04 0.26 0.47 -0.70 0.00 0.00 0.00 174.94 175.01 3ggx s GLU 65 N 0.28 4.10 -0.32 2.79 2.12 -0.48 -1.20 118.70 125.99 3ggx s GLU 65 Ca -0.05 0.27 -0.03 0.00 0.36 0.00 0.00 54.97 55.52 3ggx s GLU 65 Cb -0.10 -3.62 0.05 0.00 0.26 0.00 0.00 34.13 30.73 3ggx s GLU 65 CO 0.01 -0.25 0.03 0.42 -0.54 0.00 0.00 175.26 174.93 3ggx s ILE 66 N 1.97 3.16 -1.47 -3.70 1.01 0.20 -0.68 121.20 121.69 3ggx s ILE 66 Ca 0.20 -1.39 -0.06 0.00 0.00 0.00 0.00 60.65 59.41 3ggx s ILE 66 Cb -0.15 -2.84 0.05 0.00 0.01 0.00 0.00 42.46 39.52 3ggx s ILE 66 CO 0.09 -0.16 0.62 0.00 0.00 0.00 0.00 174.94 175.48 3ggx n GLY 68 N -1.76 2.53 3.69 0.00 0.00 -1.26 -5.02 105.19 103.36 3ggx n GLY 68 Ca -0.18 -0.23 -0.41 0.00 0.00 0.00 0.00 46.02 45.21 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 -1.20 3.51 0.19 1.61 4.02 0.48 -4.98 115.29 118.90 3ggx s HIS 69 Ca 0.00 1.29 -0.30 0.00 1.02 0.00 0.00 55.06 57.08 3ggx s HIS 69 Cb 0.00 -2.94 -0.08 0.00 -1.02 0.00 0.00 32.58 28.54 3ggx s HIS 69 CO 0.00 -0.09 1.03 0.15 1.02 0.00 0.00 174.74 176.85 3ggx s LYS 70 N 1.50 4.68 -0.06 1.40 1.02 -1.26 0.61 119.74 127.63 3ggx s LYS 70 Ca 0.39 1.61 -0.04 0.00 0.02 0.00 0.00 55.97 57.95 3ggx s LYS 70 Cb -0.17 -3.29 0.02 0.00 -0.52 0.00 0.00 37.83 33.86 3ggx s LYS 70 CO 0.16 0.22 0.14 0.00 -0.92 0.00 0.00 175.35 174.96 3ggx s ALA 71 N -0.48 -0.33 0.04 5.17 0.00 -0.34 -4.71 121.76 121.10 3ggx s ALA 71 Ca 0.46 0.47 0.08 0.00 0.00 0.00 0.00 51.96 52.97 3ggx s ALA 71 Cb -0.27 -0.29 -0.03 0.00 0.00 0.00 0.00 23.12 22.53 3ggx s ALA 71 CO 0.34 -0.09 -0.23 0.42 0.00 0.00 0.00 175.76 176.19 3ggx s ILE 72 N 0.35 1.89 -3.83 0.00 1.01 -1.26 -0.66 121.20 118.69 3ggx s ILE 72 Ca -0.02 -1.29 0.00 0.00 0.00 0.00 0.00 60.65 59.34 3ggx s ILE 72 Cb -0.04 -1.63 0.00 0.00 0.01 0.00 0.00 42.46 40.81 3ggx s ILE 72 CO -0.01 0.28 0.00 0.61 0.00 0.00 0.00 174.94 175.82 3ggx n GLY 73 N 1.81 -0.55 3.83 6.18 0.00 -0.52 -4.91 105.19 111.04 3ggx n GLY 73 Ca -0.17 -1.00 -0.35 0.00 0.00 0.00 0.00 46.02 44.50 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 -3.00 4.59 -0.04 2.61 2.01 -1.26 -0.45 115.64 120.09 3ggx s THR 74 Ca 0.00 1.20 -0.02 0.00 0.31 0.00 0.00 61.69 63.18 3ggx s THR 74 Cb 0.00 -3.77 0.03 0.00 0.01 0.00 0.00 72.50 68.78 3ggx s THR 74 CO 0.00 0.05 0.09 -0.69 -0.69 0.00 0.00 174.62 173.38 3ggx s VAL 75 N -1.71 -0.07 -0.22 3.82 1.01 0.13 -4.57 120.40 118.79 3ggx s VAL 75 Ca 0.48 0.23 -0.13 0.00 0.00 0.00 0.00 61.98 62.56 3ggx s VAL 75 Cb -0.14 -0.17 -0.05 0.00 0.00 0.00 0.00 36.38 36.03 3ggx s VAL 75 CO 0.20 0.09 0.25 -0.76 0.00 0.00 0.00 175.10 174.88 3ggx s LEU 76 N 1.29 4.14 -0.15 3.92 1.43 -0.16 -0.49 118.68 128.67 3ggx s LEU 76 Ca -0.07 0.28 -0.04 0.00 -1.03 0.00 0.00 54.13 53.26 3ggx s LEU 76 Cb -0.12 -2.26 -0.03 0.00 0.03 0.00 0.00 46.19 43.80 3ggx s LEU 76 CO -0.04 0.02 -0.01 -0.69 0.23 0.00 0.00 176.35 175.86 3ggx s VAL 77 N 1.09 4.17 -1.67 -1.59 1.01 -0.17 0.13 120.40 123.37 3ggx s VAL 77 Ca 0.12 -0.27 0.00 0.00 0.00 0.00 0.00 61.98 61.83 3ggx s VAL 77 Cb -0.14 -2.82 0.00 0.00 0.00 0.00 0.00 36.38 33.42 3ggx s VAL 77 CO 0.05 0.51 0.00 0.61 0.00 0.00 0.00 175.10 176.27 3ggx n GLY 78 N 3.26 -1.35 2.64 4.51 0.00 -0.90 0.23 105.19 113.58 3ggx n GLY 78 Ca -0.17 -0.97 -0.40 0.00 0.00 0.00 0.00 46.02 44.48 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 -0.05 2.90 -3.41 1.61 -0.04 -1.26 -3.41 135.00 131.34 3ggx n PRO 79 Ca 0.00 -2.32 -0.38 0.00 -0.04 0.00 0.00 63.50 60.76 3ggx n PRO 79 Cb 0.00 -3.05 -0.06 0.00 -0.04 0.00 0.00 33.50 30.35 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 3.11 4.91 -1.64 0.52 -1.32 -1.26 -4.99 115.64 114.97 3ggx s THR 80 Ca 0.54 0.97 0.20 0.00 -1.21 0.00 0.00 61.69 62.19 3ggx s THR 80 Cb 0.15 -3.78 0.43 0.00 -1.51 0.00 0.00 72.50 67.79 3ggx s THR 80 CO -0.05 0.55 1.61 -0.81 -2.21 0.00 0.00 174.62 173.71 3ggx n PRO 81 N 1.71 0.42 -3.64 7.08 -0.04 -1.26 -4.68 135.00 134.58 3ggx n PRO 81 Ca -0.12 0.06 -0.10 0.00 -0.04 0.00 0.00 63.50 63.31 3ggx n PRO 81 Cb 0.52 -1.50 -0.07 0.00 -0.04 0.00 0.00 33.50 32.41 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 -2.36 0.00 0.12 0.52 0.11 -1.26 -5.10 120.40 112.44 3ggx s VAL 82 Ca 0.23 0.00 -0.31 0.00 -2.93 0.00 0.00 61.98 58.97 3ggx s VAL 82 Cb 0.14 -1.00 -0.10 0.00 -1.53 0.00 0.00 36.38 33.89 3ggx s VAL 82 CO 0.28 0.00 1.74 0.20 -3.33 0.00 0.00 175.10 173.99 3ggx s ASN 83 N 1.16 6.48 -0.20 3.54 0.01 -1.26 -4.76 114.94 119.91 3ggx s ASN 83 Ca -0.06 2.68 0.01 0.00 -0.71 0.00 0.00 52.86 54.78 3ggx s ASN 83 Cb -0.05 -2.57 0.02 0.00 0.41 0.00 0.00 41.25 39.06 3ggx s ASN 83 CO -0.12 -0.95 -0.17 -0.63 -1.51 0.00 0.00 177.10 173.72 3ggx s ILE 84 N 2.35 2.21 -0.30 0.60 1.01 -0.85 0.51 121.20 126.73 3ggx s ILE 84 Ca 0.77 -1.03 -0.15 0.00 0.00 0.00 0.00 60.65 60.25 3ggx s ILE 84 Cb -0.45 -2.01 -0.03 0.00 0.01 0.00 0.00 42.46 39.99 3ggx s ILE 84 CO 0.34 0.42 0.35 -0.63 0.00 0.00 0.00 174.94 175.42 3ggx s ILE 85 N 1.27 5.19 0.56 2.92 -1.09 0.13 -1.65 121.20 128.53 3ggx s ILE 85 Ca 0.03 0.33 0.01 0.00 -2.23 0.00 0.00 60.65 58.78 3ggx s ILE 85 Cb -0.14 -3.73 0.11 0.00 -1.58 0.00 0.00 42.46 37.12 3ggx s ILE 85 CO -0.11 0.07 0.76 0.61 -1.23 0.00 0.00 174.94 175.05 3ggx n GLY 86 N 4.83 0.85 0.30 6.18 0.00 -1.23 -1.03 105.19 115.10 3ggx n GLY 86 Ca -0.09 -2.04 0.03 0.00 0.00 0.00 0.00 46.02 43.92 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 0.54 -0.24 1.61 3.08 -1.37 0.15 114.38 118.15 3ggx h ARG 87 Ca -0.25 -0.05 0.07 0.00 0.07 0.00 0.00 59.98 59.82 3ggx h ARG 87 Cb 0.96 -0.11 -0.01 0.00 0.08 0.00 0.00 29.97 30.89 3ggx h ARG 87 CO 0.28 0.40 0.19 -2.95 -1.07 0.00 0.00 179.97 176.82 3ggx h ASN 88 N 0.55 0.00 0.03 7.04 -1.07 -1.83 0.26 115.58 120.56 3ggx h ASN 88 Ca 0.14 0.00 -0.37 0.00 0.07 0.00 0.00 56.30 56.14 3ggx h ASN 88 Cb 0.01 0.00 -0.07 0.00 -2.07 0.00 0.00 38.32 36.20 3ggx h ASN 88 CO -0.02 0.00 -2.37 0.18 0.07 0.00 0.00 177.43 175.29 3ggx n LEU 89 N -4.28 1.23 -0.32 6.14 4.77 -0.95 -4.25 117.00 119.34 3ggx n LEU 89 Ca 0.03 -0.02 -0.05 0.00 -0.03 0.00 0.00 56.01 55.95 3ggx n LEU 89 Cb 0.34 -0.09 0.08 0.00 -2.33 0.00 0.00 43.42 41.42 3ggx n LEU 89 CO 0.33 0.67 1.13 -0.07 -1.33 0.00 0.00 177.39 178.12 3ggx h LEU 90 N 0.00 1.12 -0.62 2.23 3.38 0.52 0.14 115.31 122.08 3ggx h LEU 90 Ca -0.54 -0.13 0.06 0.00 0.09 0.00 0.00 57.88 57.36 3ggx h LEU 90 Cb 2.10 -0.29 -0.05 0.00 0.09 0.00 0.00 40.66 42.51 3ggx h LEU 90 CO -0.01 0.93 0.33 0.71 0.09 0.00 0.00 178.44 180.49 3ggx h THR 91 N 1.23 0.95 0.00 0.22 1.35 -0.76 -2.38 112.91 113.51 3ggx h THR 91 Ca 0.30 -0.21 0.00 0.00 -0.55 0.00 0.00 66.41 65.95 3ggx h THR 91 Cb 0.09 0.28 0.00 0.00 -1.73 0.00 0.00 68.15 66.80 3ggx h THR 91 CO -0.04 0.11 0.17 1.56 -0.25 0.00 0.00 175.52 177.07 3ggx h GLN 92 N 0.61 0.00 -0.38 4.72 1.08 -1.14 0.70 115.11 120.70 3ggx h GLN 92 Ca 0.28 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.48 3ggx h GLN 92 Cb 0.19 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.62 3ggx h GLN 92 CO -0.19 0.00 0.00 0.44 -0.95 0.00 0.00 178.83 178.13 3ggx n ILE 93 N -2.42 1.77 -3.64 2.54 -5.35 -0.92 -4.80 119.36 106.54 3ggx n ILE 93 Ca -0.02 -1.42 -0.22 0.00 -0.27 0.00 0.00 62.75 60.82 3ggx n ILE 93 Cb 0.21 0.08 0.05 0.00 -1.74 0.00 0.00 39.64 38.24 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 0.21 -0.37 3.84 3.28 0.00 0.24 -4.98 105.19 107.41 3ggx n GLY 94 Ca 0.19 0.15 -0.37 0.00 0.00 0.00 0.00 46.02 45.99 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 -0.71 0.10 0.07 0.00 -4.23 -1.26 -4.71 115.64 104.90 3ggx s THR 96 Ca 0.16 -0.81 -0.24 0.00 -1.18 0.00 0.00 61.69 59.62 3ggx s THR 96 Cb -0.13 -0.42 -0.06 0.00 1.34 0.00 0.00 72.50 73.23 3ggx s THR 96 CO 0.05 -0.45 0.75 -0.76 -0.54 0.00 0.00 174.62 173.67 3ggx s LEU 97 N -1.49 4.48 -0.04 4.79 1.02 -1.26 -5.08 118.68 121.11 3ggx s LEU 97 Ca -0.14 1.46 -0.01 0.00 0.02 0.00 0.00 54.13 55.46 3ggx s LEU 97 Cb -0.08 -3.21 0.03 0.00 0.02 0.00 0.00 46.19 42.96 3ggx s LEU 97 CO 0.00 0.08 0.03 0.20 0.02 0.00 0.00 176.35 176.68 3ggx s ASN 98 N -0.36 0.74 0.00 2.29 -0.87 -1.26 -5.29 114.94 110.18 3ggx s ASN 98 Ca 0.37 0.02 0.00 0.00 -1.57 0.00 0.00 52.86 51.68 3ggx s ASN 98 Cb -0.21 -0.18 0.00 0.00 -0.02 0.00 0.00 41.25 40.84 3ggx s ASN 98 CO 0.23 -0.17 0.00 2.22 -2.57 0.00 0.00 177.10 176.81