#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wdg s LYS 3 N 0.00 3.76 0.47 0.54 1.02 -1.26 -4.98 119.74 119.28 2wdg s LYS 3 Ca 0.00 0.40 -0.20 0.00 0.02 0.00 0.00 55.97 56.19 2wdg s LYS 3 Cb 0.00 -3.82 -0.13 0.00 -0.52 0.00 0.00 37.83 33.35 2wdg s LYS 3 CO 0.00 -0.94 0.21 1.17 -0.92 0.00 0.00 175.35 174.87 2wdg n LYS 4 N 6.65 0.22 -3.84 1.68 3.00 -1.26 -4.47 118.16 120.14 2wdg n LYS 4 Ca 0.05 0.08 -0.14 0.00 -0.00 0.00 0.00 58.31 58.31 2wdg n LYS 4 Cb 0.48 -1.24 -0.15 0.00 0.00 0.00 0.00 35.03 34.12 2wdg n LYS 4 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 2wdg s VAL 5 N -1.74 -0.00 0.27 3.15 1.01 -1.26 -0.71 120.40 121.12 2wdg s VAL 5 Ca 0.61 0.10 0.02 0.00 0.00 0.00 0.00 61.98 62.72 2wdg s VAL 5 Cb -0.55 -0.07 -0.04 0.00 0.00 0.00 0.00 36.38 35.72 2wdg s VAL 5 CO 0.61 0.06 0.16 -0.76 0.00 0.00 0.00 175.10 175.17 2wdg s LEU 6 N 0.58 1.49 -0.02 3.92 1.02 -0.31 -4.95 118.68 120.41 2wdg s LEU 6 Ca -0.05 -1.51 -0.01 0.00 0.02 0.00 0.00 54.13 52.58 2wdg s LEU 6 Cb -0.07 0.31 0.02 0.00 0.02 0.00 0.00 46.19 46.47 2wdg s LEU 6 CO -0.02 -0.88 0.05 0.42 0.02 0.00 0.00 176.35 175.94 2wdg s THR 7 N -3.79 -0.03 0.29 5.49 -4.23 -1.26 -0.30 115.64 111.80 2wdg s THR 7 Ca 0.38 0.11 -0.07 0.00 -1.18 0.00 0.00 61.69 60.93 2wdg s THR 7 Cb 0.06 -0.09 0.03 0.00 1.34 0.00 0.00 72.50 73.83 2wdg s THR 7 CO 0.17 0.04 0.51 0.61 -0.54 0.00 0.00 174.62 175.41 2wdg n GLY 8 N 3.66 1.75 3.83 3.99 0.00 -1.15 -4.33 105.19 112.94 2wdg n GLY 8 Ca -0.20 -1.38 -0.34 0.00 0.00 0.00 0.00 46.02 44.10 2wdg n GLY 8 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2wdg s VAL 9 N -2.52 5.04 0.37 1.61 1.01 -0.89 -2.33 120.40 122.69 2wdg s VAL 9 Ca 0.18 -0.24 -0.26 0.00 0.00 0.00 0.00 61.98 61.66 2wdg s VAL 9 Cb -0.02 -3.30 -0.09 0.00 0.00 0.00 0.00 36.38 32.97 2wdg s VAL 9 CO 0.13 0.39 1.09 -0.69 0.00 0.00 0.00 175.10 176.02 2wdg s VAL 10 N -1.21 3.51 0.00 2.92 1.01 0.12 -1.39 120.40 125.37 2wdg s VAL 10 Ca 0.23 1.28 0.00 0.00 0.00 0.00 0.00 61.98 63.49 2wdg s VAL 10 Cb -0.12 -3.72 0.00 0.00 0.00 0.00 0.00 36.38 32.54 2wdg s VAL 10 CO 0.14 0.12 0.55 1.33 0.00 0.00 0.00 175.10 177.24 2wdg n VAL 11 N 0.30 0.30 -3.65 2.92 0.24 -0.38 -3.11 118.33 114.95 2wdg n VAL 11 Ca 0.03 -0.40 -0.03 0.00 -2.04 0.00 0.00 64.34 61.89 2wdg n VAL 11 Cb 0.48 1.05 -0.07 0.00 -1.47 0.00 0.00 33.84 33.83 2wdg n VAL 11 CO 0.00 0.00 0.00 -0.55 -2.14 0.00 0.00 176.83 174.14 2wdg s SER 12 N -0.30 -0.12 0.00 -1.34 0.15 -1.25 -4.92 113.70 105.92 2wdg s SER 12 Ca 0.00 0.23 0.00 0.00 0.70 0.00 0.00 55.95 56.88 2wdg s SER 12 Cb 0.00 0.31 0.00 0.00 -1.71 0.00 0.00 66.02 64.62 2wdg s SER 12 CO 0.00 -0.04 0.36 -0.90 1.20 0.00 0.00 173.24 173.86 2wdg n ASP 13 N 1.84 0.49 -2.34 5.45 5.68 -1.26 -2.16 116.55 124.25 2wdg n ASP 13 Ca -0.11 -1.13 -0.07 0.00 -0.50 0.00 0.00 54.79 52.98 2wdg n ASP 13 Cb 0.57 0.00 -0.08 0.00 -1.14 0.00 0.00 41.12 40.47 2wdg n ASP 13 CO 0.00 0.00 0.00 0.29 -1.33 0.00 0.00 177.20 176.16 2wdg n LYS 14 N -0.06 1.06 -3.60 0.11 5.02 -1.26 -4.67 118.16 114.76 2wdg n LYS 14 Ca 0.00 -0.57 -0.12 0.00 -2.02 0.00 0.00 58.31 55.60 2wdg n LYS 14 Cb 0.25 -1.81 -0.05 0.00 -0.02 0.00 0.00 35.03 33.40 2wdg n LYS 14 CO 0.00 0.00 0.00 -1.64 -0.52 0.00 0.00 177.40 175.24 2wdg s MET 15 N 2.16 1.05 -0.50 1.97 -1.94 -1.26 -5.09 119.30 115.69 2wdg s MET 15 Ca 0.33 -0.47 -0.28 0.00 -1.71 0.00 0.00 55.69 53.56 2wdg s MET 15 Cb 0.15 0.47 0.03 0.00 2.01 0.00 0.00 34.83 37.49 2wdg s MET 15 CO -0.00 -0.40 1.10 -0.65 -0.01 0.00 0.00 175.02 175.06 2wdg s GLN 16 N -3.12 3.63 -1.54 2.03 -0.21 -1.26 -3.78 119.66 115.40 2wdg s GLN 16 Ca -0.01 0.39 0.00 0.00 0.02 0.00 0.00 55.36 55.75 2wdg s GLN 16 Cb 0.00 -3.94 0.00 0.00 1.00 0.00 0.00 33.01 30.07 2wdg s GLN 16 CO -0.07 -1.42 0.00 1.63 -2.12 0.00 0.00 175.29 173.31 2wdg n LYS 17 N 7.83 -1.29 -4.41 2.91 5.02 -1.26 -4.99 118.16 121.97 2wdg n LYS 17 Ca 0.10 0.90 -0.20 0.00 -2.02 0.00 0.00 58.31 57.08 2wdg n LYS 17 Cb 0.49 -5.26 -0.10 0.00 -0.02 0.00 0.00 35.03 30.13 2wdg n LYS 17 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 2wdg s THR 18 N -2.77 0.99 -0.30 -0.18 2.01 -1.25 -1.04 115.64 113.10 2wdg s THR 18 Ca 0.00 -2.00 -0.04 0.00 0.31 0.00 0.00 61.69 59.96 2wdg s THR 18 Cb 0.00 -2.74 0.18 0.00 0.01 0.00 0.00 72.50 69.95 2wdg s THR 18 CO 0.00 0.00 0.68 0.68 -0.69 0.00 0.00 174.62 175.29 2wdg s VAL 19 N -3.44 -0.88 0.05 3.82 -7.23 -0.55 -4.62 120.40 107.55 2wdg s VAL 19 Ca 0.37 0.00 -0.31 0.00 -1.81 0.00 0.00 61.98 60.23 2wdg s VAL 19 Cb 0.08 -1.00 -0.08 0.00 0.56 0.00 0.00 36.38 35.95 2wdg s VAL 19 CO 0.15 0.00 1.64 -0.89 -0.31 0.00 0.00 175.10 175.69 2wdg s THR 20 N 2.87 3.13 -0.09 5.32 2.01 -0.92 -1.53 115.64 126.44 2wdg s THR 20 Ca 0.15 0.54 0.02 0.00 0.31 0.00 0.00 61.69 62.71 2wdg s THR 20 Cb -0.14 -3.35 -0.02 0.00 0.01 0.00 0.00 72.50 69.01 2wdg s THR 20 CO -0.19 -0.01 -0.15 -0.69 -0.69 0.00 0.00 174.62 172.89 2wdg s VAL 21 N 2.78 2.97 -0.39 3.82 1.01 0.84 -1.25 120.40 130.18 2wdg s VAL 21 Ca 0.73 -0.73 -0.12 0.00 0.00 0.00 0.00 61.98 61.87 2wdg s VAL 21 Cb -0.39 -2.19 0.03 0.00 0.00 0.00 0.00 36.38 33.83 2wdg s VAL 21 CO 0.32 0.56 0.23 -0.22 0.00 0.00 0.00 175.10 175.99 2wdg s LEU 22 N -0.21 4.85 -0.21 3.92 2.96 -0.48 -0.02 118.68 129.48 2wdg s LEU 22 Ca 0.00 -1.02 -0.09 0.00 -0.22 0.00 0.00 54.13 52.81 2wdg s LEU 22 Cb -0.13 -2.05 -0.04 0.00 0.50 0.00 0.00 46.19 44.46 2wdg s LEU 22 CO 0.03 -0.42 0.11 -0.69 -1.32 0.00 0.00 176.35 174.07 2wdg s VAL 23 N 1.57 5.07 0.26 1.68 1.01 0.69 -2.09 120.40 128.59 2wdg s VAL 23 Ca 0.03 0.07 -0.01 0.00 0.00 0.00 0.00 61.98 62.07 2wdg s VAL 23 Cb -0.19 -3.33 -0.04 0.00 0.00 0.00 0.00 36.38 32.82 2wdg s VAL 23 CO 0.07 0.40 0.46 -1.61 0.00 0.00 0.00 175.10 174.43 2wdg s GLU 24 N 0.73 3.53 -0.26 2.72 2.02 -1.26 -1.23 118.70 124.94 2wdg s GLU 24 Ca 0.06 -0.29 -0.15 0.00 0.02 0.00 0.00 54.97 54.60 2wdg s GLU 24 Cb -0.13 -2.76 0.08 0.00 0.10 0.00 0.00 34.13 31.42 2wdg s GLU 24 CO 0.02 0.30 0.65 0.50 0.02 0.00 0.00 175.26 176.74 2wdg s ARG 25 N -3.66 0.66 0.28 1.61 3.52 0.06 -4.97 118.95 116.44 2wdg s ARG 25 Ca 0.40 1.17 0.09 0.00 -0.13 0.00 0.00 55.73 57.25 2wdg s ARG 25 Cb -0.10 0.13 -0.06 0.00 -1.56 0.00 0.00 34.95 33.36 2wdg s ARG 25 CO 0.31 -0.15 -0.12 1.14 -0.81 0.00 0.00 175.30 175.67 2wdg s GLN 26 N 1.63 1.62 -0.07 5.12 -2.07 -1.26 -0.94 119.66 123.68 2wdg s GLN 26 Ca -0.10 -1.79 -0.32 0.00 -1.82 0.00 0.00 55.36 51.34 2wdg s GLN 26 Cb -0.06 -1.46 0.12 0.00 -1.09 0.00 0.00 33.01 30.53 2wdg s GLN 26 CO -0.19 0.17 1.21 -0.59 -1.32 0.00 0.00 175.29 174.57 2wdg s PHE 27 N -2.77 -0.10 0.06 9.60 -0.12 -0.73 -4.99 117.98 118.93 2wdg s PHE 27 Ca 0.29 -0.00 -0.30 0.00 -0.05 0.00 0.00 56.93 56.86 2wdg s PHE 27 Cb 0.00 0.54 -0.05 0.00 -0.63 0.00 0.00 43.02 42.88 2wdg s PHE 27 CO 0.13 -0.31 1.17 -2.14 -0.05 0.00 0.00 175.22 174.02 2wdg s PRO 28 N -2.53 4.45 0.11 1.99 0.02 -1.26 -0.94 135.00 136.84 2wdg s PRO 28 Ca 0.12 1.72 -0.31 0.00 0.02 0.00 0.00 61.00 62.55 2wdg s PRO 28 Cb 0.02 -3.36 -0.10 0.00 0.02 0.00 0.00 34.50 31.08 2wdg s PRO 28 CO -0.04 -0.22 1.72 -1.58 -0.33 0.00 0.00 177.00 176.55 2wdg s HIS 29 N 1.01 2.41 0.52 6.54 2.46 -0.73 -4.86 115.29 122.63 2wdg s HIS 29 Ca 0.58 0.21 0.38 0.00 0.47 0.00 0.00 55.06 56.69 2wdg s HIS 29 Cb -0.28 -4.06 1.54 0.00 -0.13 0.00 0.00 32.58 29.64 2wdg s HIS 29 CO 0.29 -4.27 1.71 -1.00 -2.47 0.00 0.00 174.74 169.00 2wdg h PRO 30 N 8.17 0.05 0.00 2.88 0.13 -1.92 -1.16 132.00 140.16 2wdg h PRO 30 Ca -0.44 -0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.69 2wdg h PRO 30 Cb 1.21 -0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.33 2wdg h PRO 30 CO 0.94 0.04 -0.17 -0.11 -0.23 0.00 0.00 178.00 178.46 2wdg n LEU 31 N -4.24 0.00 -0.09 1.56 7.94 -1.26 -4.79 117.00 116.11 2wdg n LEU 31 Ca 0.33 -0.31 0.05 0.00 -1.11 0.00 0.00 56.01 54.97 2wdg n LEU 31 Cb 1.46 0.00 0.07 0.00 0.53 0.00 0.00 43.42 45.48 2wdg n LEU 31 CO 0.37 0.00 0.49 -1.22 -1.11 0.00 0.00 177.39 175.92 2wdg n TYR 32 N -0.88 0.00 0.00 1.96 4.02 -1.05 -5.03 117.16 116.18 2wdg n TYR 32 Ca 0.00 -0.68 0.00 0.00 -0.01 0.00 0.00 57.90 57.21 2wdg n TYR 32 Cb 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 39.34 39.22 2wdg n TYR 32 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 2wdg n GLY 33 N -0.91 -0.13 0.39 2.72 0.00 -0.46 -4.79 105.19 102.01 2wdg n GLY 33 Ca 0.08 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 46.04 2wdg n GLY 33 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 2wdg n LYS 34 N 0.00 0.00 -2.09 1.61 4.81 -1.26 -1.77 118.16 119.46 2wdg n LYS 34 Ca 0.00 0.00 -0.43 0.00 -0.87 0.00 0.00 58.31 57.01 2wdg n LYS 34 Cb 0.00 -0.16 -0.03 0.00 0.02 0.00 0.00 35.03 34.86 2wdg n LYS 34 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 2wdg s VAL 35 N 0.10 3.63 0.12 3.15 1.01 -1.26 -2.27 120.40 124.87 2wdg s VAL 35 Ca 0.10 0.67 0.03 0.00 0.00 0.00 0.00 61.98 62.78 2wdg s VAL 35 Cb -0.14 -3.74 -0.04 0.00 0.00 0.00 0.00 36.38 32.46 2wdg s VAL 35 CO 0.07 -0.40 0.19 0.27 0.00 0.00 0.00 175.10 175.23 2wdg s ILE 36 N 5.91 4.97 0.16 2.22 -4.36 -0.11 -4.89 121.20 125.11 2wdg s ILE 36 Ca 0.74 -0.72 0.07 0.00 -0.26 0.00 0.00 60.65 60.48 2wdg s ILE 36 Cb -0.23 -3.49 -0.04 0.00 1.25 0.00 0.00 42.46 39.95 2wdg s ILE 36 CO 0.32 0.01 -0.02 -0.54 0.24 0.00 0.00 174.94 174.95 2wdg s LYS 37 N -2.85 2.36 -0.13 0.37 1.02 -1.26 -1.77 119.74 117.48 2wdg s LYS 37 Ca 0.33 -1.10 -0.23 0.00 0.02 0.00 0.00 55.97 54.98 2wdg s LYS 37 Cb -0.12 -2.34 0.06 0.00 -0.52 0.00 0.00 37.83 34.91 2wdg s LYS 37 CO 0.26 0.46 0.58 0.50 -0.92 0.00 0.00 175.35 176.23 2wdg s ARG 38 N -2.84 0.82 0.31 1.68 6.06 -0.12 -5.00 118.95 119.86 2wdg s ARG 38 Ca 0.27 0.47 0.06 0.00 -2.50 0.00 0.00 55.73 54.03 2wdg s ARG 38 Cb -0.09 0.39 -0.06 0.00 0.06 0.00 0.00 34.95 35.24 2wdg s ARG 38 CO 0.18 -0.18 -0.02 -1.54 -2.50 0.00 0.00 175.30 171.23 2wdg s SER 39 N -0.46 2.87 -0.06 -2.12 1.04 -1.26 -0.76 113.70 112.94 2wdg s SER 39 Ca -0.06 -1.26 -0.19 0.00 0.48 0.00 0.00 55.95 54.92 2wdg s SER 39 Cb -0.03 -0.19 0.04 0.00 0.10 0.00 0.00 66.02 65.94 2wdg s SER 39 CO 0.04 -0.41 0.45 -0.75 0.98 0.00 0.00 173.24 173.55 2wdg s LYS 40 N -3.76 0.74 -0.17 4.02 2.20 -0.36 -5.00 119.74 117.41 2wdg s LYS 40 Ca 0.32 0.14 -0.04 0.00 -0.36 0.00 0.00 55.97 56.02 2wdg s LYS 40 Cb 0.06 0.34 -0.03 0.00 -1.51 0.00 0.00 37.83 36.69 2wdg s LYS 40 CO 0.14 -0.19 -0.02 0.15 -0.36 0.00 0.00 175.35 175.07 2wdg s LYS 41 N -0.90 3.69 -0.13 4.03 1.02 -1.25 -0.22 119.74 125.97 2wdg s LYS 41 Ca -0.10 -0.50 0.01 0.00 0.02 0.00 0.00 55.97 55.40 2wdg s LYS 41 Cb -0.03 -2.99 -0.01 0.00 -0.52 0.00 0.00 37.83 34.28 2wdg s LYS 41 CO 0.05 0.19 -0.16 0.71 -0.92 0.00 0.00 175.35 175.21 2wdg s TYR 42 N 0.53 2.75 -0.38 3.18 1.51 0.97 -4.88 117.35 121.02 2wdg s TYR 42 Ca -0.02 -0.80 -0.27 0.00 -1.01 0.00 0.00 57.07 54.97 2wdg s TYR 42 Cb -0.14 -1.82 0.02 0.00 -0.11 0.00 0.00 41.96 39.91 2wdg s TYR 42 CO 0.02 -0.30 0.99 -0.51 -1.11 0.00 0.00 175.55 174.64 2wdg s LEU 43 N 0.42 3.93 0.12 -1.29 1.43 -1.26 -0.12 118.68 121.91 2wdg s LEU 43 Ca -0.12 0.65 -0.01 0.00 -1.03 0.00 0.00 54.13 53.61 2wdg s LEU 43 Cb -0.16 -3.36 -0.04 0.00 0.03 0.00 0.00 46.19 42.65 2wdg s LEU 43 CO 0.06 -0.93 0.30 0.00 0.23 0.00 0.00 176.35 176.01 2wdg s ALA 44 N 3.67 3.90 -0.31 4.21 0.00 -0.58 -4.23 121.76 128.43 2wdg s ALA 44 Ca 0.41 -0.77 -0.16 0.00 0.00 0.00 0.00 51.96 51.44 2wdg s ALA 44 Cb -0.11 -1.95 -0.02 0.00 0.00 0.00 0.00 23.12 21.04 2wdg s ALA 44 CO 0.20 0.68 0.42 -1.58 0.00 0.00 0.00 175.76 175.48 2wdg s HIS 45 N -1.65 3.22 -0.68 0.00 2.46 -0.06 -1.49 115.29 117.10 2wdg s HIS 45 Ca 0.37 0.27 0.02 0.00 0.47 0.00 0.00 55.06 56.20 2wdg s HIS 45 Cb -0.12 -2.70 0.17 0.00 -0.13 0.00 0.00 32.58 29.79 2wdg s HIS 45 CO 0.27 -0.36 0.47 0.34 -2.47 0.00 0.00 174.74 172.99 2wdg s ASP 46 N 1.68 4.96 0.58 9.88 3.68 -0.20 -2.63 116.67 134.63 2wdg s ASP 46 Ca 0.16 -3.44 0.28 0.00 2.13 0.00 0.00 52.55 51.67 2wdg s ASP 46 Cb -0.16 -1.72 1.63 0.00 -1.45 0.00 0.00 42.92 41.22 2wdg s ASP 46 CO 0.11 -0.19 2.10 1.55 0.13 0.00 0.00 175.17 178.87 2wdg h PRO 47 N 6.07 0.00 -0.02 4.34 0.13 -1.95 -0.56 132.00 140.01 2wdg h PRO 47 Ca 0.06 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.19 2wdg h PRO 47 Cb 0.83 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.96 2wdg h PRO 47 CO 0.73 0.00 -0.45 0.39 -0.23 0.00 0.00 178.00 178.45 2wdg n GLU 48 N -3.87 1.20 -3.95 0.86 1.02 -1.26 -4.98 120.64 109.66 2wdg n GLU 48 Ca 0.02 -0.97 -0.30 0.00 -0.02 0.00 0.00 57.16 55.89 2wdg n GLU 48 Cb 0.33 -1.48 -0.01 0.00 -0.02 0.00 0.00 31.44 30.26 2wdg n GLU 48 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 2wdg n GLU 49 N -0.06 -2.10 -0.08 3.49 1.02 -0.22 -4.90 120.64 117.80 2wdg n GLU 49 Ca 0.10 0.33 -0.09 0.00 -0.02 0.00 0.00 57.16 57.48 2wdg n GLU 49 Cb 0.46 -4.05 -0.03 0.00 -0.02 0.00 0.00 31.44 27.81 2wdg n GLU 49 CO 0.00 0.00 0.00 0.36 1.18 0.00 0.00 177.13 178.67 2wdg n LYS 50 N -4.46 0.48 -1.70 3.49 2.85 -1.26 -4.95 118.16 112.61 2wdg n LYS 50 Ca -0.24 0.19 -0.56 0.00 -1.05 0.00 0.00 58.31 56.65 2wdg n LYS 50 Cb 0.65 -1.34 -0.07 0.00 -0.65 0.00 0.00 35.03 33.62 2wdg n LYS 50 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 177.40 178.01 2wdg n TYR 51 N -4.36 2.07 -3.39 5.58 4.02 -1.26 -4.94 117.16 114.88 2wdg n TYR 51 Ca -0.14 0.47 -0.22 0.00 -0.01 0.00 0.00 57.90 58.00 2wdg n TYR 51 Cb 0.48 -2.48 0.03 0.00 -0.02 0.00 0.00 39.34 37.35 2wdg n TYR 51 CO 0.00 0.00 0.00 -1.59 -1.01 0.00 0.00 176.86 174.26 2wdg s LYS 52 N 3.74 2.30 0.95 -0.72 0.00 -1.26 -4.98 119.74 119.76 2wdg s LYS 52 Ca 0.98 -1.79 -0.12 0.00 0.00 0.00 0.00 55.97 55.05 2wdg s LYS 52 Cb -1.03 -2.42 0.07 0.00 0.00 0.00 0.00 37.83 34.44 2wdg s LYS 52 CO 0.64 -0.74 0.56 -0.11 0.00 0.00 0.00 175.35 175.70 2wdg n LEU 53 N -2.03 0.47 0.00 2.77 7.94 -1.26 -2.27 117.00 122.63 2wdg n LEU 53 Ca 0.08 0.33 0.00 0.00 -1.11 0.00 0.00 56.01 55.31 2wdg n LEU 53 Cb 0.63 -1.26 0.00 0.00 0.53 0.00 0.00 43.42 43.32 2wdg n LEU 53 CO 0.40 -3.30 0.00 0.61 -1.11 0.00 0.00 177.39 173.99 2wdg n GLY 54 N 1.24 0.10 3.83 -3.96 0.00 -1.18 -4.68 105.19 100.54 2wdg n GLY 54 Ca 0.08 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.77 2wdg n GLY 54 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2wdg s ASP 55 N -2.09 6.90 -0.38 1.61 1.11 -0.96 -1.35 116.67 121.51 2wdg s ASP 55 Ca 0.00 1.55 -0.02 0.00 0.18 0.00 0.00 52.55 54.26 2wdg s ASP 55 Cb 0.00 -2.48 0.10 0.00 1.07 0.00 0.00 42.92 41.60 2wdg s ASP 55 CO 0.00 -0.29 0.15 -0.69 1.18 0.00 0.00 175.17 175.52 2wdg s VAL 56 N -2.08 3.11 0.24 -1.27 1.01 -0.80 0.12 120.40 120.72 2wdg s VAL 56 Ca 0.59 -1.97 0.02 0.00 0.00 0.00 0.00 61.98 60.61 2wdg s VAL 56 Cb -0.10 -3.09 0.02 0.00 0.00 0.00 0.00 36.38 33.20 2wdg s VAL 56 CO 0.15 -0.58 0.13 1.33 0.00 0.00 0.00 175.10 176.13 2wdg n VAL 57 N 4.56 0.00 -5.06 2.92 0.24 -0.98 0.16 118.33 120.16 2wdg n VAL 57 Ca -0.03 -1.00 -0.29 0.00 -2.04 0.00 0.00 64.34 60.97 2wdg n VAL 57 Cb 0.42 -0.15 -0.15 0.00 -1.47 0.00 0.00 33.84 32.49 2wdg n VAL 57 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 2wdg s GLU 58 N -2.95 1.84 0.00 7.34 2.02 -0.80 -2.93 118.70 123.22 2wdg s GLU 58 Ca 0.10 -0.92 0.04 0.00 0.02 0.00 0.00 54.97 54.20 2wdg s GLU 58 Cb -0.01 -1.85 -0.03 0.00 0.10 0.00 0.00 34.13 32.34 2wdg s GLU 58 CO 0.06 0.50 -0.09 0.42 0.02 0.00 0.00 175.26 176.17 2wdg s ILE 59 N -0.64 3.45 -0.07 -1.63 -1.09 0.58 0.14 121.20 121.93 2wdg s ILE 59 Ca 0.10 -0.84 0.01 0.00 -2.23 0.00 0.00 60.65 57.69 2wdg s ILE 59 Cb -0.09 -2.48 0.02 0.00 -1.58 0.00 0.00 42.46 38.33 2wdg s ILE 59 CO 0.00 0.41 -0.09 -0.51 -1.23 0.00 0.00 174.94 173.52 2wdg s ILE 60 N -0.96 0.93 -0.24 2.92 2.07 -1.04 -1.16 121.20 123.73 2wdg s ILE 60 Ca 0.16 -0.32 -0.42 0.00 -1.41 0.00 0.00 60.65 58.66 2wdg s ILE 60 Cb -0.11 -0.90 -0.18 0.00 0.13 0.00 0.00 42.46 41.40 2wdg s ILE 60 CO 0.06 0.32 1.49 1.21 -1.91 0.00 0.00 174.94 176.12 2wdg n GLU 61 N 4.18 0.51 -4.31 3.50 2.13 0.11 -2.85 120.64 123.92 2wdg n GLU 61 Ca -0.20 0.19 -0.18 0.00 0.66 0.00 0.00 57.16 57.62 2wdg n GLU 61 Cb 0.51 -1.76 -0.09 0.00 0.27 0.00 0.00 31.44 30.37 2wdg n GLU 61 CO 0.00 0.00 0.00 -1.12 -0.41 0.00 0.00 177.13 175.60 2wdg s SER 62 N 2.13 1.42 0.36 4.31 0.01 -1.00 -4.79 113.70 116.15 2wdg s SER 62 Ca 0.97 -1.61 -0.28 0.00 1.31 0.00 0.00 55.95 56.34 2wdg s SER 62 Cb -1.24 0.45 -0.10 0.00 0.21 0.00 0.00 66.02 65.34 2wdg s SER 62 CO 0.67 -0.94 1.38 -0.60 0.41 0.00 0.00 173.24 174.15 2wdg s ARG 63 N -3.74 4.18 -0.03 12.44 3.52 -1.26 -4.59 118.95 129.48 2wdg s ARG 63 Ca 0.37 2.35 -0.37 0.00 -0.13 0.00 0.00 55.73 57.95 2wdg s ARG 63 Cb 0.04 -2.97 -0.15 0.00 -1.56 0.00 0.00 34.95 30.31 2wdg s ARG 63 CO 0.20 -0.38 1.55 -2.30 -0.81 0.00 0.00 175.30 173.55 2wdg n PRO 64 N 0.54 1.40 -0.02 5.12 -0.02 -1.26 -4.72 135.00 136.04 2wdg n PRO 64 Ca 0.01 0.51 0.03 0.00 -2.02 0.00 0.00 63.50 62.03 2wdg n PRO 64 Cb 0.41 -2.20 -0.09 0.00 -0.02 0.00 0.00 33.50 31.59 2wdg n PRO 64 CO 0.00 0.00 0.00 -0.89 1.98 0.00 0.00 175.50 176.59 2wdg n ILE 65 N 3.53 0.19 -3.61 4.25 5.41 -0.84 -5.05 119.36 123.23 2wdg n ILE 65 Ca 0.21 -0.33 0.01 0.00 1.00 0.00 0.00 62.75 63.64 2wdg n ILE 65 Cb 0.20 -0.00 -0.01 0.00 -0.71 0.00 0.00 39.64 39.12 2wdg n ILE 65 CO 0.00 0.00 0.00 -0.94 0.00 0.00 0.00 176.55 175.61 2wdg s SER 66 N -3.66 -0.05 0.84 4.38 1.04 -1.17 -5.02 113.70 110.06 2wdg s SER 66 Ca -0.05 -0.11 -0.13 0.00 0.48 0.00 0.00 55.95 56.15 2wdg s SER 66 Cb 0.07 0.14 0.08 0.00 0.10 0.00 0.00 66.02 66.41 2wdg s SER 66 CO 0.50 -0.25 1.04 1.17 0.98 0.00 0.00 173.24 176.68 2wdg n LYS 67 N -0.46 0.02 0.00 4.02 4.81 -1.26 -1.90 118.16 123.39 2wdg n LYS 67 Ca -0.08 0.08 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 2wdg n LYS 67 Cb 0.63 -2.30 0.00 0.00 0.02 0.00 0.00 35.03 33.37 2wdg n LYS 67 CO 0.00 0.00 0.00 -2.13 1.17 0.00 0.00 177.40 176.44 2wdg n ARG 68 N -3.04 0.00 -3.58 1.64 3.00 -1.26 -4.84 116.66 108.58 2wdg n ARG 68 Ca 0.12 0.00 -0.40 0.00 -0.00 0.00 0.00 57.85 57.57 2wdg n ARG 68 Cb 0.51 -2.60 -0.09 0.00 0.00 0.00 0.00 32.46 30.28 2wdg n ARG 68 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.63 177.84 2wdg s LYS 69 N 0.00 2.44 -0.28 -0.14 2.20 -0.80 -4.49 119.74 118.68 2wdg s LYS 69 Ca 0.00 -1.82 0.14 0.00 -0.36 0.00 0.00 55.97 53.93 2wdg s LYS 69 Cb 0.00 -3.89 0.48 0.00 -1.51 0.00 0.00 37.83 32.92 2wdg s LYS 69 CO 0.00 -1.18 1.15 0.54 -0.36 0.00 0.00 175.35 175.50 2wdg n ARG 70 N 4.78 2.77 -3.69 4.03 3.00 -1.26 -1.99 116.66 124.30 2wdg n ARG 70 Ca -0.06 -3.88 -0.10 0.00 -0.01 0.00 0.00 57.85 53.80 2wdg n ARG 70 Cb 0.41 -1.98 -0.10 0.00 0.00 0.00 0.00 32.46 30.79 2wdg n ARG 70 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.63 177.57 2wdg s PHE 71 N -3.68 -0.67 -0.14 -1.55 0.08 -1.26 -2.37 117.98 108.38 2wdg s PHE 71 Ca 0.40 1.40 -0.08 0.00 0.12 0.00 0.00 56.93 58.77 2wdg s PHE 71 Cb 0.37 0.31 -0.04 0.00 -0.57 0.00 0.00 43.02 43.09 2wdg s PHE 71 CO 0.00 -0.38 0.13 1.03 -0.10 0.00 0.00 175.22 175.91 2wdg s ARG 72 N 1.56 3.66 0.49 0.44 0.52 -1.13 -0.88 118.95 123.60 2wdg s ARG 72 Ca -0.09 -0.16 -0.24 0.00 -0.52 0.00 0.00 55.73 54.72 2wdg s ARG 72 Cb -0.08 -3.25 -0.07 0.00 0.52 0.00 0.00 34.95 32.06 2wdg s ARG 72 CO -0.13 0.63 1.41 0.28 0.02 0.00 0.00 175.30 177.50 2wdg n VAL 73 N 2.46 3.17 -0.06 3.52 0.31 -1.08 -2.49 118.33 124.16 2wdg n VAL 73 Ca -0.19 -0.50 -0.07 0.00 -0.01 0.00 0.00 64.34 63.57 2wdg n VAL 73 Cb 0.54 -1.78 -0.02 0.00 -0.91 0.00 0.00 33.84 31.66 2wdg n VAL 73 CO 0.00 0.00 0.00 -0.11 -1.32 0.00 0.00 176.83 175.40 2wdg n LEU 74 N -0.48 1.60 -3.57 7.52 -0.00 0.36 -4.87 117.00 117.57 2wdg n LEU 74 Ca 0.07 0.27 -0.12 0.00 -0.00 0.00 0.00 56.01 56.22 2wdg n LEU 74 Cb 0.42 -0.65 -0.05 0.00 -0.00 0.00 0.00 43.42 43.14 2wdg n LEU 74 CO 0.57 -0.36 0.69 0.00 -0.00 0.00 0.00 177.39 178.30 2wdg s ARG 75 N -2.56 0.70 0.36 1.96 1.70 -1.25 -4.95 118.95 114.92 2wdg s ARG 75 Ca -0.22 0.20 -0.26 0.00 -0.47 0.00 0.00 55.73 54.98 2wdg s ARG 75 Cb 0.03 0.33 -0.09 0.00 -0.57 0.00 0.00 34.95 34.65 2wdg s ARG 75 CO 0.32 -0.21 1.12 -1.17 -1.08 0.00 0.00 175.30 174.28 2wdg s LEU 76 N -1.05 4.28 -0.20 -1.89 2.96 -1.26 -1.90 118.68 119.61 2wdg s LEU 76 Ca -0.04 2.24 0.17 0.00 -0.22 0.00 0.00 54.13 56.28 2wdg s LEU 76 Cb -0.01 -3.95 0.46 0.00 0.50 0.00 0.00 46.19 43.19 2wdg s LEU 76 CO 0.03 -0.47 1.17 0.52 -1.32 0.00 0.00 176.35 176.28 2wdg n VAL 77 N 0.35 1.52 0.00 1.68 0.31 0.12 -4.97 118.33 117.35 2wdg n VAL 77 Ca 0.03 -2.93 0.00 0.00 -0.01 0.00 0.00 64.34 61.43 2wdg n VAL 77 Cb 0.47 0.27 0.00 0.00 -0.91 0.00 0.00 33.84 33.67 2wdg n VAL 77 CO 0.00 0.00 0.00 -1.84 -1.32 0.00 0.00 176.83 173.67 2wdg n GLU 78 N -0.49 0.00 -3.19 5.55 0.28 -1.25 -4.88 120.64 116.66 2wdg n GLU 78 Ca 0.19 0.00 -0.21 0.00 -0.16 0.00 0.00 57.16 56.99 2wdg n GLU 78 Cb 0.90 0.00 0.05 0.00 1.43 0.00 0.00 31.44 33.82 2wdg n GLU 78 CO 0.00 0.00 0.00 0.45 -0.16 0.00 0.00 177.13 177.42 2wdg s SER 79 N 0.00 5.03 -0.35 -1.84 0.15 -1.26 -1.91 113.70 113.52 2wdg s SER 79 Ca 0.00 -0.91 -0.08 0.00 0.70 0.00 0.00 55.95 55.66 2wdg s SER 79 Cb 0.00 0.29 0.01 0.00 -1.71 0.00 0.00 66.02 64.61 2wdg s SER 79 CO 0.00 -1.28 0.26 0.61 1.20 0.00 0.00 173.24 174.03 2wdg n GLY 80 N -2.14 -2.79 2.76 9.45 0.00 -1.19 -4.91 105.19 106.37 2wdg n GLY 80 Ca 0.12 0.79 -0.00 0.00 0.00 0.00 0.00 46.02 46.93 2wdg n GLY 80 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wdg n ARG 81 N 0.30 1.60 0.26 1.61 5.12 -0.45 -4.91 116.66 120.19 2wdg n ARG 81 Ca 0.04 -2.90 0.15 0.00 -1.93 0.00 0.00 57.85 53.21 2wdg n ARG 81 Cb 0.23 -1.07 0.67 0.00 -1.16 0.00 0.00 32.46 31.13 2wdg n ARG 81 CO 0.00 0.00 0.00 0.52 -1.93 0.00 0.00 177.63 176.22 2wdg h MET 82 N 2.17 0.00 -0.73 5.56 2.86 -1.93 0.23 114.93 123.09 2wdg h MET 82 Ca -0.22 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.42 2wdg h MET 82 Cb 1.29 0.00 -0.04 0.00 0.06 0.00 0.00 31.60 32.91 2wdg h MET 82 CO 0.09 0.00 0.44 0.38 1.06 0.00 0.00 176.91 178.87 2wdg h ASP 83 N 0.00 0.87 -0.25 1.22 2.03 -1.96 0.74 116.42 119.07 2wdg h ASP 83 Ca 0.06 -0.06 -0.08 0.00 -0.73 0.00 0.00 57.03 56.22 2wdg h ASP 83 Cb 1.04 -0.22 -0.01 0.00 -0.83 0.00 0.00 39.33 39.32 2wdg h ASP 83 CO -0.00 0.68 -0.17 -0.07 -1.03 0.00 0.00 179.24 178.64 2wdg h LEU 84 N 0.99 0.58 -1.23 0.15 3.38 -0.96 -2.83 115.31 115.39 2wdg h LEU 84 Ca 0.26 -0.44 0.02 0.00 0.09 0.00 0.00 57.88 57.81 2wdg h LEU 84 Cb -0.03 -0.16 -0.04 0.00 0.09 0.00 0.00 40.66 40.51 2wdg h LEU 84 CO -0.05 0.90 0.52 0.58 0.09 0.00 0.00 178.44 180.48 2wdg h VAL 85 N 0.27 1.17 -0.11 1.22 2.07 -1.29 -2.66 116.25 116.91 2wdg h VAL 85 Ca 0.05 -0.35 0.01 0.00 0.82 0.00 0.00 66.70 67.23 2wdg h VAL 85 Cb 0.70 0.05 -0.02 0.00 -1.52 0.00 0.00 31.29 30.50 2wdg h VAL 85 CO 0.05 0.19 -0.13 -0.33 0.02 0.00 0.00 177.57 177.36 2wdg h GLU 86 N 1.03 -0.08 -0.42 1.57 4.39 0.73 -1.63 114.58 120.18 2wdg h GLU 86 Ca 0.30 0.01 0.04 0.00 0.34 0.00 0.00 59.36 60.05 2wdg h GLU 86 Cb -0.05 0.02 -0.05 0.00 -0.10 0.00 0.00 28.75 28.56 2wdg h GLU 86 CO -0.08 -0.05 -0.29 0.87 -1.16 0.00 0.00 179.01 178.30 2wdg h LYS 87 N -0.08 -0.05 -1.06 2.33 1.79 -1.44 0.45 116.57 118.51 2wdg h LYS 87 Ca 0.02 0.00 0.36 0.00 -2.18 0.00 0.00 60.65 58.86 2wdg h LYS 87 Cb 0.13 0.01 -0.15 0.00 -1.58 0.00 0.00 32.23 30.65 2wdg h LYS 87 CO -0.15 -0.03 0.62 -0.92 -1.08 0.00 0.00 179.45 177.89 2wdg h TYR 88 N -0.05 0.82 -0.08 -1.35 3.20 -1.37 0.47 116.97 118.60 2wdg h TYR 88 Ca 0.07 0.03 -0.23 0.00 3.14 0.00 0.00 58.73 61.74 2wdg h TYR 88 Cb 0.23 -0.21 0.01 0.00 1.54 0.00 0.00 36.73 38.30 2wdg h TYR 88 CO -0.90 -0.24 -0.86 -0.07 -1.64 0.00 0.00 178.16 174.45 2wdg h LEU 89 N 0.21 0.89 0.05 2.82 3.38 0.72 -2.95 115.31 120.42 2wdg h LEU 89 Ca 0.77 -0.68 -0.00 0.00 0.09 0.00 0.00 57.88 58.06 2wdg h LEU 89 Cb 1.97 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 42.45 2wdg h LEU 89 CO -0.59 1.44 -0.02 0.40 0.09 0.00 0.00 178.44 179.75 2wdg h ILE 90 N 0.41 1.12 -0.64 1.22 1.08 0.30 -0.53 117.51 120.47 2wdg h ILE 90 Ca -0.09 -0.56 0.13 0.00 -0.39 0.00 0.00 64.86 63.95 2wdg h ILE 90 Cb 1.50 1.49 -0.12 0.00 -3.07 0.00 0.00 36.82 36.63 2wdg h ILE 90 CO 0.17 0.14 -0.10 0.03 -0.69 0.00 0.00 178.15 177.70 2wdg h ARG 91 N -0.32 0.03 -0.47 2.37 3.08 -0.89 -0.42 114.38 117.77 2wdg h ARG 91 Ca -0.01 -0.00 0.04 0.00 0.07 0.00 0.00 59.98 60.08 2wdg h ARG 91 Cb 0.28 -0.01 -0.04 0.00 0.08 0.00 0.00 29.97 30.28 2wdg h ARG 91 CO 0.01 0.02 0.23 -0.09 -1.07 0.00 0.00 179.97 179.07 2wdg h ARG 92 N 0.03 0.44 -0.91 0.04 2.43 -1.30 -2.65 114.38 112.46 2wdg h ARG 92 Ca 0.32 -0.03 0.02 0.00 -0.81 0.00 0.00 59.98 59.48 2wdg h ARG 92 Cb 0.50 -0.10 -0.05 0.00 -0.42 0.00 0.00 29.97 29.91 2wdg h ARG 92 CO -0.62 0.29 0.60 1.96 -1.51 0.00 0.00 179.97 180.68 2wdg h GLN 93 N 0.45 1.15 0.00 0.20 4.20 0.56 -2.06 115.11 119.60 2wdg h GLN 93 Ca 0.21 -0.07 0.00 0.00 0.06 0.00 0.00 58.65 58.85 2wdg h GLN 93 Cb 0.13 -0.26 0.00 0.00 0.30 0.00 0.00 27.48 27.65 2wdg h GLN 93 CO -0.15 0.76 0.00 -0.91 -0.67 0.00 0.00 178.83 177.86 2wdg h ASN 94 N 1.19 0.00 -0.28 1.46 2.35 -0.99 -2.00 115.58 117.31 2wdg h ASN 94 Ca 0.35 0.00 0.04 0.00 -0.55 0.00 0.00 56.30 56.14 2wdg h ASN 94 Cb -0.07 0.00 -0.04 0.00 0.05 0.00 0.00 38.32 38.26 2wdg h ASN 94 CO -0.09 0.00 0.03 1.88 -1.65 0.00 0.00 177.43 177.60 2wdg h TYR 95 N 0.00 0.04 0.00 1.19 0.05 -1.40 -0.86 116.97 115.98 2wdg h TYR 95 Ca 0.00 0.02 0.00 0.00 0.05 0.00 0.00 58.73 58.80 2wdg h TYR 95 Cb 0.06 0.02 0.00 0.00 1.01 0.00 0.00 36.73 37.82 2wdg h TYR 95 CO 0.00 -0.01 0.45 -1.91 -1.05 0.00 0.00 178.16 175.64 2wdg n GLU 96 N -5.12 0.05 -0.65 4.88 2.13 -0.75 0.10 120.64 121.28 2wdg n GLU 96 Ca -0.01 0.48 0.01 0.00 0.66 0.00 0.00 57.16 58.30 2wdg n GLU 96 Cb 0.13 -2.11 0.21 0.00 0.27 0.00 0.00 31.44 29.93 2wdg n GLU 96 CO 0.00 0.00 0.00 -1.13 -0.41 0.00 0.00 177.13 175.59 2wdg n SER 97 N -1.82 2.56 -0.04 4.31 3.41 -0.33 -4.39 113.62 117.33 2wdg n SER 97 Ca -0.00 -3.62 0.01 0.00 -0.26 0.00 0.00 58.87 55.00 2wdg n SER 97 Cb 0.46 -0.59 0.01 0.00 -0.26 0.00 0.00 64.21 63.84 2wdg n SER 97 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 2wdg n LEU 98 N -1.05 1.14 0.00 1.04 4.77 0.28 -5.06 117.00 118.12 2wdg n LEU 98 Ca 0.28 -1.27 0.00 0.00 -0.03 0.00 0.00 56.01 54.99 2wdg n LEU 98 Cb 0.92 -0.04 0.00 0.00 -2.33 0.00 0.00 43.42 41.98 2wdg n LEU 98 CO 0.13 0.31 0.00 -1.54 -1.33 0.00 0.00 177.39 174.96 2wdg n SER 99 N -0.36 0.00 -2.79 -1.43 3.41 -1.25 -5.07 113.62 106.14 2wdg n SER 99 Ca 0.01 0.00 -0.07 0.00 -0.26 0.00 0.00 58.87 58.55 2wdg n SER 99 Cb 0.41 0.00 0.02 0.00 -0.26 0.00 0.00 64.21 64.38 2wdg n SER 99 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 2wdg n LYS 100 N 0.00 0.64 0.00 4.33 5.02 -1.26 -5.18 118.16 121.71 2wdg n LYS 100 Ca 0.00 -1.98 0.00 0.00 -2.02 0.00 0.00 58.31 54.31 2wdg n LYS 100 Cb 0.00 -1.47 0.00 0.00 -0.02 0.00 0.00 35.03 33.54 2wdg n LYS 100 CO 0.00 0.00 0.00 -2.13 -0.52 0.00 0.00 177.40 174.75