#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wrq n LYS 3 N 0.00 4.19 0.00 0.54 5.02 -1.26 -4.96 118.16 121.69 2wrq n LYS 3 Ca 0.00 -2.95 0.00 0.00 -2.02 0.00 0.00 58.31 53.34 2wrq n LYS 3 Cb 0.00 -2.72 0.00 0.00 -0.02 0.00 0.00 35.03 32.29 2wrq n LYS 3 CO 0.00 0.00 0.00 1.17 -0.52 0.00 0.00 177.40 178.05 2wrq n LYS 4 N 2.59 0.00 -4.96 1.97 3.00 -1.26 -2.48 118.16 117.03 2wrq n LYS 4 Ca 0.68 0.00 -0.27 0.00 -0.00 0.00 0.00 58.31 58.73 2wrq n LYS 4 Cb 0.25 0.00 -0.15 0.00 0.00 0.00 0.00 35.03 35.12 2wrq n LYS 4 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 2wrq s VAL 5 N 0.00 1.58 0.00 3.15 1.01 -1.26 -1.47 120.40 123.40 2wrq s VAL 5 Ca 0.00 -0.87 0.00 0.00 0.00 0.00 0.00 61.98 61.11 2wrq s VAL 5 Cb 0.00 -1.32 0.00 0.00 0.00 0.00 0.00 36.38 35.06 2wrq s VAL 5 CO 0.00 0.43 0.00 0.18 0.00 0.00 0.00 175.10 175.71 2wrq n LEU 6 N 2.55 0.00 -3.16 3.92 4.77 -0.11 -4.94 117.00 120.02 2wrq n LEU 6 Ca -0.15 0.00 0.05 0.00 -0.03 0.00 0.00 56.01 55.88 2wrq n LEU 6 Cb 0.53 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.59 2wrq n LEU 6 CO 0.24 0.00 0.85 0.42 -1.33 0.00 0.00 177.39 177.56 2wrq s THR 7 N 1.88 -0.04 0.00 -5.08 -4.23 -1.26 -3.10 115.64 103.81 2wrq s THR 7 Ca 0.00 0.00 0.00 0.00 -1.18 0.00 0.00 61.69 60.51 2wrq s THR 7 Cb 0.00 -1.00 0.00 0.00 1.34 0.00 0.00 72.50 72.84 2wrq s THR 7 CO 0.00 0.00 0.00 0.61 -0.54 0.00 0.00 174.62 174.69 2wrq n GLY 8 N 5.05 3.04 3.80 3.99 0.00 -0.80 -4.50 105.19 115.77 2wrq n GLY 8 Ca -0.08 -1.21 -0.36 0.00 0.00 0.00 0.00 46.02 44.37 2wrq n GLY 8 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2wrq s VAL 9 N -2.52 5.43 -0.19 1.61 -7.23 0.50 -1.34 120.40 116.66 2wrq s VAL 9 Ca 0.00 0.26 -0.29 0.00 -1.81 0.00 0.00 61.98 60.13 2wrq s VAL 9 Cb 0.00 -3.46 -0.00 0.00 0.56 0.00 0.00 36.38 33.48 2wrq s VAL 9 CO 0.00 0.52 1.09 -0.69 -0.31 0.00 0.00 175.10 175.72 2wrq s VAL 10 N -0.32 4.59 0.00 1.32 1.01 0.16 -0.34 120.40 126.81 2wrq s VAL 10 Ca 0.13 1.91 0.00 0.00 0.00 0.00 0.00 61.98 64.01 2wrq s VAL 10 Cb -0.12 -4.23 0.00 0.00 0.00 0.00 0.00 36.38 32.03 2wrq s VAL 10 CO 0.02 -0.14 0.74 1.33 0.00 0.00 0.00 175.10 177.05 2wrq n VAL 11 N 5.19 0.51 -3.64 2.92 0.24 -0.95 -2.68 118.33 119.92 2wrq n VAL 11 Ca 0.12 -0.72 -0.03 0.00 -2.04 0.00 0.00 64.34 61.67 2wrq n VAL 11 Cb 0.46 0.78 -0.05 0.00 -1.47 0.00 0.00 33.84 33.56 2wrq n VAL 11 CO 0.00 0.00 0.00 -0.55 -2.14 0.00 0.00 176.83 174.14 2wrq s SER 12 N -0.51 -1.08 -0.05 -1.34 0.15 -1.25 -4.97 113.70 104.65 2wrq s SER 12 Ca 0.00 1.55 0.07 0.00 0.70 0.00 0.00 55.95 58.27 2wrq s SER 12 Cb 0.00 2.01 0.11 0.00 -1.71 0.00 0.00 66.02 66.42 2wrq s SER 12 CO 0.00 -0.22 1.05 -0.90 1.20 0.00 0.00 173.24 174.36 2wrq n ASP 13 N 5.08 0.88 -0.31 5.45 5.75 -1.26 -0.87 116.55 131.26 2wrq n ASP 13 Ca -0.15 -2.39 0.00 0.00 -0.01 0.00 0.00 54.79 52.25 2wrq n ASP 13 Cb 0.52 -0.28 0.00 0.00 -1.03 0.00 0.00 41.12 40.33 2wrq n ASP 13 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 2wrq n LYS 14 N -0.53 0.45 -4.53 0.11 5.02 -1.26 -4.62 118.16 112.80 2wrq n LYS 14 Ca 0.06 0.00 -0.25 0.00 -2.02 0.00 0.00 58.31 56.10 2wrq n LYS 14 Cb 0.67 -1.14 -0.10 0.00 -0.02 0.00 0.00 35.03 34.44 2wrq n LYS 14 CO 0.00 0.00 0.00 -1.64 -0.52 0.00 0.00 177.40 175.24 2wrq s MET 15 N -1.38 1.81 -0.29 1.97 -1.94 -1.26 -5.13 119.30 113.08 2wrq s MET 15 Ca 0.00 -2.04 -0.16 0.00 -1.71 0.00 0.00 55.69 51.78 2wrq s MET 15 Cb 0.00 -1.10 -0.03 0.00 2.01 0.00 0.00 34.83 35.72 2wrq s MET 15 CO 0.00 -0.20 0.44 -0.65 -0.01 0.00 0.00 175.02 174.60 2wrq s GLN 16 N -3.82 3.93 -0.41 2.03 -0.21 -1.26 -4.32 119.66 115.59 2wrq s GLN 16 Ca 0.32 0.05 0.00 0.00 0.02 0.00 0.00 55.36 55.75 2wrq s GLN 16 Cb 0.08 -3.69 0.00 0.00 1.00 0.00 0.00 33.01 30.40 2wrq s GLN 16 CO 0.15 -0.38 0.00 1.63 -2.12 0.00 0.00 175.29 174.57 2wrq n LYS 17 N 5.47 -1.89 -4.32 2.91 5.02 -1.26 -4.94 118.16 119.15 2wrq n LYS 17 Ca -0.07 0.60 -0.24 0.00 -2.02 0.00 0.00 58.31 56.59 2wrq n LYS 17 Cb 0.50 -4.97 -0.12 0.00 -0.02 0.00 0.00 35.03 30.42 2wrq n LYS 17 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 2wrq s THR 18 N -1.27 1.85 -0.23 -0.18 2.01 -1.26 0.16 115.64 116.71 2wrq s THR 18 Ca 0.00 -1.74 -0.09 0.00 0.31 0.00 0.00 61.69 60.17 2wrq s THR 18 Cb 0.00 -1.75 0.10 0.00 0.01 0.00 0.00 72.50 70.86 2wrq s THR 18 CO 0.00 -0.15 0.51 0.68 -0.69 0.00 0.00 174.62 174.97 2wrq s VAL 19 N -1.52 -0.63 0.45 3.82 -7.23 -0.74 -4.47 120.40 110.08 2wrq s VAL 19 Ca 0.12 0.10 -0.23 0.00 -1.81 0.00 0.00 61.98 60.15 2wrq s VAL 19 Cb -0.08 -0.78 -0.08 0.00 0.56 0.00 0.00 36.38 36.00 2wrq s VAL 19 CO 0.06 0.04 1.16 -0.89 -0.31 0.00 0.00 175.10 175.16 2wrq s THR 20 N 2.47 3.14 -0.03 5.32 2.01 -0.05 -2.07 115.64 126.44 2wrq s THR 20 Ca -0.05 0.87 0.01 0.00 0.31 0.00 0.00 61.69 62.84 2wrq s THR 20 Cb -0.11 -3.45 0.02 0.00 0.01 0.00 0.00 72.50 68.97 2wrq s THR 20 CO -0.15 0.01 -0.02 -0.69 -0.69 0.00 0.00 174.62 173.08 2wrq s VAL 21 N -1.53 0.29 -0.27 3.82 1.01 0.13 -2.24 120.40 121.62 2wrq s VAL 21 Ca 0.62 0.00 -0.18 0.00 0.00 0.00 0.00 61.98 62.43 2wrq s VAL 21 Cb -0.29 -0.36 -0.03 0.00 0.00 0.00 0.00 36.38 35.71 2wrq s VAL 21 CO 0.35 0.16 0.50 -0.22 0.00 0.00 0.00 175.10 175.90 2wrq s LEU 22 N 0.91 4.07 -0.26 3.92 2.96 0.53 -0.28 118.68 130.54 2wrq s LEU 22 Ca -0.10 0.45 0.03 0.00 -0.22 0.00 0.00 54.13 54.29 2wrq s LEU 22 Cb -0.13 -2.63 0.06 0.00 0.50 0.00 0.00 46.19 43.98 2wrq s LEU 22 CO -0.01 -0.29 -0.11 -0.69 -1.32 0.00 0.00 176.35 173.93 2wrq s VAL 23 N 2.30 2.19 0.82 1.68 1.01 0.26 -0.37 120.40 128.29 2wrq s VAL 23 Ca 0.20 -1.62 -0.07 0.00 0.00 0.00 0.00 61.98 60.49 2wrq s VAL 23 Cb -0.16 -2.28 0.15 0.00 0.00 0.00 0.00 36.38 34.09 2wrq s VAL 23 CO 0.10 -0.02 1.13 -1.61 0.00 0.00 0.00 175.10 174.70 2wrq s GLU 24 N 1.11 1.28 -0.30 2.72 2.02 -1.26 -0.76 118.70 123.51 2wrq s GLU 24 Ca -0.09 -0.77 -0.16 0.00 0.02 0.00 0.00 54.97 53.97 2wrq s GLU 24 Cb -0.20 -2.12 0.19 0.00 0.10 0.00 0.00 34.13 32.10 2wrq s GLU 24 CO -0.05 -1.84 1.18 -0.98 0.02 0.00 0.00 175.26 173.59 2wrq s ARG 25 N -5.46 0.14 0.75 1.61 1.70 -1.21 -4.91 118.95 111.57 2wrq s ARG 25 Ca 0.69 0.25 -0.03 0.00 -0.47 0.00 0.00 55.73 56.18 2wrq s ARG 25 Cb -0.05 0.05 0.14 0.00 -0.57 0.00 0.00 34.95 34.52 2wrq s ARG 25 CO 0.48 -0.03 1.04 -0.65 -1.08 0.00 0.00 175.30 175.06 2wrq s GLN 26 N 1.28 1.53 0.00 3.89 -0.21 -1.26 -2.24 119.66 122.65 2wrq s GLN 26 Ca -0.07 -1.04 0.00 0.00 0.02 0.00 0.00 55.36 54.27 2wrq s GLN 26 Cb -0.03 -2.27 0.00 0.00 1.00 0.00 0.00 33.01 31.72 2wrq s GLN 26 CO -0.12 -1.58 0.00 1.97 -2.12 0.00 0.00 175.29 173.44 2wrq n PHE 27 N -2.96 0.00 -1.84 0.91 1.16 -1.03 -4.96 117.46 108.74 2wrq n PHE 27 Ca 0.15 0.00 -0.42 0.00 -1.87 0.00 0.00 57.45 55.32 2wrq n PHE 27 Cb 0.60 0.00 -0.02 0.00 -1.61 0.00 0.00 39.48 38.45 2wrq n PHE 27 CO 0.00 0.00 0.00 -2.14 -1.87 0.00 0.00 176.76 172.75 2wrq s PRO 28 N -0.94 4.16 0.51 3.97 0.02 -1.26 -2.46 135.00 139.01 2wrq s PRO 28 Ca 0.00 2.50 -0.22 0.00 0.02 0.00 0.00 61.00 63.30 2wrq s PRO 28 Cb 0.00 -3.06 -0.06 0.00 0.02 0.00 0.00 34.50 31.41 2wrq s PRO 28 CO 0.00 -0.59 1.25 -1.58 -0.33 0.00 0.00 177.00 175.75 2wrq s HIS 29 N 0.19 2.56 0.03 6.54 5.65 0.13 -4.89 115.29 125.50 2wrq s HIS 29 Ca 0.64 1.46 -0.30 0.00 0.25 0.00 0.00 55.06 57.11 2wrq s HIS 29 Cb -0.46 -3.57 -0.17 0.00 -1.18 0.00 0.00 32.58 27.19 2wrq s HIS 29 CO 0.44 -2.20 1.32 -1.00 -0.65 0.00 0.00 174.74 172.65 2wrq h PRO 30 N 1.65 -0.90 0.00 2.88 0.13 -1.93 -2.34 132.00 131.49 2wrq h PRO 30 Ca -0.50 0.06 0.00 0.00 -0.87 0.00 0.00 66.00 64.69 2wrq h PRO 30 Cb 1.28 0.20 0.00 0.00 0.13 0.00 0.00 31.00 32.61 2wrq h PRO 30 CO 0.58 -0.57 -0.76 -0.11 -0.23 0.00 0.00 178.00 176.91 2wrq n LEU 31 N -5.43 0.75 -0.05 1.56 7.94 -1.26 -4.47 117.00 116.04 2wrq n LEU 31 Ca -0.13 -0.25 0.01 0.00 -1.11 0.00 0.00 56.01 54.53 2wrq n LEU 31 Cb 0.39 -0.12 -0.00 0.00 0.53 0.00 0.00 43.42 44.21 2wrq n LEU 31 CO 0.33 0.19 0.14 -1.22 -1.11 0.00 0.00 177.39 175.72 2wrq n TYR 32 N -1.51 0.00 0.00 1.96 0.53 -1.26 -5.03 117.16 111.86 2wrq n TYR 32 Ca 0.05 0.00 0.00 0.00 -1.02 0.00 0.00 57.90 56.93 2wrq n TYR 32 Cb 0.33 0.00 0.00 0.00 -1.03 0.00 0.00 39.34 38.64 2wrq n TYR 32 CO 0.00 0.00 0.00 0.41 -1.02 0.00 0.00 176.86 176.25 2wrq n GLY 33 N 0.59 1.17 3.44 2.72 0.00 -0.88 -4.91 105.19 107.31 2wrq n GLY 33 Ca 0.01 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.74 2wrq n GLY 33 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 2wrq s LYS 34 N 0.00 -1.44 -0.97 1.61 2.20 -1.26 -4.34 119.74 115.54 2wrq s LYS 34 Ca 0.00 0.70 -0.06 0.00 -0.36 0.00 0.00 55.97 56.25 2wrq s LYS 34 Cb 0.00 -1.50 0.24 0.00 -1.51 0.00 0.00 37.83 35.06 2wrq s LYS 34 CO 0.00 -4.04 0.90 0.08 -0.36 0.00 0.00 175.35 171.93 2wrq s VAL 35 N -2.40 5.08 0.22 4.02 1.01 -1.26 0.19 120.40 127.26 2wrq s VAL 35 Ca 0.69 -3.55 -0.27 0.00 0.00 0.00 0.00 61.98 58.84 2wrq s VAL 35 Cb -0.23 -4.11 -0.09 0.00 0.00 0.00 0.00 36.38 31.95 2wrq s VAL 35 CO 0.64 -1.11 0.86 0.27 0.00 0.00 0.00 175.10 175.76 2wrq s ILE 36 N -1.15 4.23 0.52 2.22 -4.36 -1.03 -4.78 121.20 116.85 2wrq s ILE 36 Ca 0.28 1.86 -0.04 0.00 -0.26 0.00 0.00 60.65 62.49 2wrq s ILE 36 Cb -0.09 -4.19 0.11 0.00 1.25 0.00 0.00 42.46 39.54 2wrq s ILE 36 CO -0.10 0.44 0.71 0.29 0.24 0.00 0.00 174.94 176.52 2wrq n LYS 37 N 1.36 -0.18 0.00 0.37 5.02 -1.26 -2.48 118.16 120.98 2wrq n LYS 37 Ca -0.03 -1.58 0.00 0.00 -2.02 0.00 0.00 58.31 54.68 2wrq n LYS 37 Cb 0.48 -0.58 0.00 0.00 -0.02 0.00 0.00 35.03 34.92 2wrq n LYS 37 CO 0.00 0.00 0.00 -2.13 -0.52 0.00 0.00 177.40 174.75 2wrq n ARG 38 N -2.38 0.00 -2.68 1.97 3.00 -0.95 -4.92 116.66 110.69 2wrq n ARG 38 Ca 0.10 0.00 -0.24 0.00 -0.00 0.00 0.00 57.85 57.72 2wrq n ARG 38 Cb 0.37 0.00 0.03 0.00 0.00 0.00 0.00 32.46 32.86 2wrq n ARG 38 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.63 176.09 2wrq s SER 39 N 0.00 5.54 -0.11 6.15 1.04 -1.26 -3.29 113.70 121.76 2wrq s SER 39 Ca 0.00 0.33 -0.14 0.00 0.48 0.00 0.00 55.95 56.62 2wrq s SER 39 Cb 0.00 -1.37 0.04 0.00 0.10 0.00 0.00 66.02 64.78 2wrq s SER 39 CO 0.00 -0.98 0.38 -0.75 0.98 0.00 0.00 173.24 172.87 2wrq s LYS 40 N -4.78 0.52 -0.24 4.02 2.20 0.06 -4.94 119.74 116.57 2wrq s LYS 40 Ca 0.53 0.36 -0.06 0.00 -0.36 0.00 0.00 55.97 56.44 2wrq s LYS 40 Cb -0.10 0.25 -0.01 0.00 -1.51 0.00 0.00 37.83 36.45 2wrq s LYS 40 CO 0.40 -0.09 0.03 -1.59 -0.36 0.00 0.00 175.35 173.74 2wrq s LYS 41 N -0.19 3.45 0.15 4.03 -2.85 -1.26 0.93 119.74 124.01 2wrq s LYS 41 Ca -0.03 -0.60 0.05 0.00 -1.00 0.00 0.00 55.97 54.38 2wrq s LYS 41 Cb -0.03 -3.21 -0.04 0.00 -2.06 0.00 0.00 37.83 32.50 2wrq s LYS 41 CO 0.02 -0.23 0.14 0.71 0.10 0.00 0.00 175.35 176.08 2wrq s TYR 42 N 1.54 3.18 -0.46 1.78 1.51 0.62 -4.84 117.35 120.68 2wrq s TYR 42 Ca 0.05 0.00 -0.14 0.00 -1.01 0.00 0.00 57.07 55.98 2wrq s TYR 42 Cb -0.15 -1.54 0.07 0.00 -0.11 0.00 0.00 41.96 40.23 2wrq s TYR 42 CO 0.01 0.52 0.36 -0.51 -1.11 0.00 0.00 175.55 174.82 2wrq s LEU 43 N -3.03 5.48 0.42 -1.29 1.43 -1.26 0.19 118.68 120.62 2wrq s LEU 43 Ca 0.31 -1.33 0.02 0.00 -1.03 0.00 0.00 54.13 52.11 2wrq s LEU 43 Cb -0.10 -2.14 -0.00 0.00 0.03 0.00 0.00 46.19 43.97 2wrq s LEU 43 CO 0.24 -0.61 0.61 0.00 0.23 0.00 0.00 176.35 176.82 2wrq s ALA 44 N 1.60 3.91 -0.29 4.21 0.00 -0.88 -3.79 121.76 126.52 2wrq s ALA 44 Ca 0.04 -1.19 -0.08 0.00 0.00 0.00 0.00 51.96 50.73 2wrq s ALA 44 Cb -0.24 -1.99 -0.01 0.00 0.00 0.00 0.00 23.12 20.88 2wrq s ALA 44 CO 0.06 -0.28 0.10 -1.58 0.00 0.00 0.00 175.76 174.06 2wrq s HIS 45 N -2.44 3.14 -0.75 0.00 2.46 -0.42 -1.79 115.29 115.48 2wrq s HIS 45 Ca 0.47 -0.70 -0.06 0.00 0.47 0.00 0.00 55.06 55.24 2wrq s HIS 45 Cb -0.10 -2.28 0.19 0.00 -0.13 0.00 0.00 32.58 30.26 2wrq s HIS 45 CO 0.36 -0.48 0.62 0.34 -2.47 0.00 0.00 174.74 173.11 2wrq s ASP 46 N 1.57 5.89 0.01 9.88 3.68 0.41 -3.82 116.67 134.29 2wrq s ASP 46 Ca 0.04 -2.99 -0.10 0.00 2.13 0.00 0.00 52.55 51.63 2wrq s ASP 46 Cb -0.17 -1.98 -0.06 0.00 -1.45 0.00 0.00 42.92 39.26 2wrq s ASP 46 CO 0.04 -0.39 0.97 1.55 0.13 0.00 0.00 175.17 177.47 2wrq h PRO 47 N 7.05 -0.36 -0.27 4.34 0.13 -1.97 -2.87 132.00 138.06 2wrq h PRO 47 Ca 0.06 0.02 0.08 0.00 -0.87 0.00 0.00 66.00 65.29 2wrq h PRO 47 Cb 0.95 0.08 -0.01 0.00 0.13 0.00 0.00 31.00 32.15 2wrq h PRO 47 CO 0.76 -0.24 0.36 0.93 -0.23 0.00 0.00 178.00 179.58 2wrq h GLU 48 N -0.43 0.00 -5.69 0.86 5.08 -1.94 -3.45 114.58 109.00 2wrq h GLU 48 Ca -0.04 0.00 -0.33 0.00 -1.00 0.00 0.00 59.36 57.99 2wrq h GLU 48 Cb 0.29 0.00 0.16 0.00 0.50 0.00 0.00 28.75 29.69 2wrq h GLU 48 CO 0.06 0.00 -0.81 0.39 -1.00 0.00 0.00 179.01 177.65 2wrq n GLU 49 N -3.54 -4.97 -0.76 2.33 -0.58 -1.08 -4.90 120.64 107.14 2wrq n GLU 49 Ca 0.04 0.80 -0.01 0.00 -0.42 0.00 0.00 57.16 57.57 2wrq n GLU 49 Cb 0.50 -5.67 0.20 0.00 -0.57 0.00 0.00 31.44 25.90 2wrq n GLU 49 CO 0.00 0.00 0.00 0.36 -0.48 0.00 0.00 177.13 177.01 2wrq n LYS 50 N -3.92 1.76 -3.80 3.49 2.85 -1.26 -4.92 118.16 112.36 2wrq n LYS 50 Ca -0.23 -3.24 -0.27 0.00 -1.05 0.00 0.00 58.31 53.52 2wrq n LYS 50 Cb 0.65 -1.76 -0.17 0.00 -0.65 0.00 0.00 35.03 33.11 2wrq n LYS 50 CO 0.00 0.00 0.00 0.71 -0.05 0.00 0.00 177.40 178.06 2wrq s TYR 51 N -3.26 1.17 0.52 5.58 1.51 -1.26 -5.11 117.35 116.50 2wrq s TYR 51 Ca 0.43 -0.75 0.08 0.00 -1.01 0.00 0.00 57.07 55.81 2wrq s TYR 51 Cb 0.40 -1.07 0.09 0.00 -0.11 0.00 0.00 41.96 41.27 2wrq s TYR 51 CO -0.03 -0.54 0.71 0.36 -1.11 0.00 0.00 175.55 174.95 2wrq n LYS 52 N 5.01 0.59 -2.71 -0.62 0.00 -1.26 -5.01 118.16 114.16 2wrq n LYS 52 Ca -0.09 -2.67 -0.42 0.00 -0.00 0.00 0.00 58.31 55.12 2wrq n LYS 52 Cb 0.48 -0.25 -0.03 0.00 -0.00 0.00 0.00 35.03 35.24 2wrq n LYS 52 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.40 176.23 2wrq s LEU 53 N 0.00 4.29 0.00 -5.58 0.20 -1.26 -3.76 118.68 112.57 2wrq s LEU 53 Ca 0.53 1.56 0.00 0.00 0.69 0.00 0.00 54.13 56.91 2wrq s LEU 53 Cb -0.04 -3.54 0.00 0.00 -0.43 0.00 0.00 46.19 42.18 2wrq s LEU 53 CO 0.34 -0.37 0.00 0.61 -0.29 0.00 0.00 176.35 176.64 2wrq n GLY 54 N 3.03 1.94 3.59 7.98 0.00 -1.09 -4.96 105.19 115.69 2wrq n GLY 54 Ca 0.07 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.81 2wrq n GLY 54 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2wrq s ASP 55 N -2.00 4.45 -0.41 1.61 1.11 -1.25 -1.52 116.67 118.66 2wrq s ASP 55 Ca 0.00 -0.43 0.00 0.00 0.18 0.00 0.00 52.55 52.31 2wrq s ASP 55 Cb 0.00 -0.85 0.11 0.00 1.07 0.00 0.00 42.92 43.25 2wrq s ASP 55 CO 0.00 0.14 0.17 -0.69 1.18 0.00 0.00 175.17 175.97 2wrq s VAL 56 N -1.42 2.88 0.50 -1.27 1.01 -1.20 0.39 120.40 121.28 2wrq s VAL 56 Ca 0.23 -2.34 0.06 0.00 0.00 0.00 0.00 61.98 59.93 2wrq s VAL 56 Cb -0.10 -3.02 0.01 0.00 0.00 0.00 0.00 36.38 33.27 2wrq s VAL 56 CO 0.15 -0.68 0.31 0.68 0.00 0.00 0.00 175.10 175.56 2wrq s VAL 57 N 0.84 1.87 -0.27 2.92 -7.23 -0.45 -1.63 120.40 116.44 2wrq s VAL 57 Ca 0.11 -1.57 -0.06 0.00 -1.81 0.00 0.00 61.98 58.64 2wrq s VAL 57 Cb -0.21 -2.44 0.00 0.00 0.56 0.00 0.00 36.38 34.29 2wrq s VAL 57 CO -0.05 0.00 0.05 -1.61 -0.31 0.00 0.00 175.10 173.18 2wrq s GLU 58 N -4.14 3.23 0.08 4.82 2.02 -1.15 -1.91 118.70 121.65 2wrq s GLU 58 Ca 0.34 -0.76 -0.04 0.00 0.02 0.00 0.00 54.97 54.53 2wrq s GLU 58 Cb -0.01 -3.29 -0.05 0.00 0.10 0.00 0.00 34.13 30.89 2wrq s GLU 58 CO 0.20 -0.36 0.30 0.42 0.02 0.00 0.00 175.26 175.85 2wrq s ILE 59 N 1.51 5.26 0.07 -1.63 -1.09 -1.18 -2.06 121.20 122.08 2wrq s ILE 59 Ca 0.04 -0.01 0.06 0.00 -2.23 0.00 0.00 60.65 58.51 2wrq s ILE 59 Cb -0.16 -3.61 -0.03 0.00 -1.58 0.00 0.00 42.46 37.08 2wrq s ILE 59 CO 0.01 0.18 -0.17 -0.51 -1.23 0.00 0.00 174.94 173.22 2wrq s ILE 60 N -1.50 1.37 0.07 2.92 2.07 -0.23 -0.93 121.20 124.97 2wrq s ILE 60 Ca 0.35 -1.31 -0.31 0.00 -1.41 0.00 0.00 60.65 57.97 2wrq s ILE 60 Cb -0.13 -1.26 -0.09 0.00 0.13 0.00 0.00 42.46 41.12 2wrq s ILE 60 CO 0.22 -0.08 1.69 -0.70 -1.91 0.00 0.00 174.94 174.16 2wrq s GLU 61 N -1.62 4.19 0.34 3.50 2.12 -0.54 -1.77 118.70 124.91 2wrq s GLU 61 Ca 0.02 2.38 0.05 0.00 0.36 0.00 0.00 54.97 57.78 2wrq s GLU 61 Cb -0.09 -3.63 -0.03 0.00 0.26 0.00 0.00 34.13 30.64 2wrq s GLU 61 CO 0.03 -0.76 0.20 -1.12 -0.54 0.00 0.00 175.26 173.06 2wrq s SER 62 N 2.55 1.88 0.13 -1.70 0.01 -1.10 -4.85 113.70 110.62 2wrq s SER 62 Ca 0.75 -1.67 -0.30 0.00 1.31 0.00 0.00 55.95 56.05 2wrq s SER 62 Cb -0.41 0.49 -0.07 0.00 0.21 0.00 0.00 66.02 66.25 2wrq s SER 62 CO 0.33 -0.97 1.10 -0.60 0.41 0.00 0.00 173.24 173.51 2wrq s ARG 63 N -3.65 4.56 0.10 12.44 3.52 -1.26 -4.61 118.95 130.05 2wrq s ARG 63 Ca 0.34 1.69 -0.36 0.00 -0.13 0.00 0.00 55.73 57.28 2wrq s ARG 63 Cb 0.03 -3.31 -0.17 0.00 -1.56 0.00 0.00 34.95 29.94 2wrq s ARG 63 CO 0.21 0.00 1.16 -2.30 -0.81 0.00 0.00 175.30 173.55 2wrq n PRO 64 N 2.86 0.77 -0.00 5.12 -0.02 -1.26 -4.78 135.00 137.69 2wrq n PRO 64 Ca 0.04 0.28 0.03 0.00 -2.02 0.00 0.00 63.50 61.83 2wrq n PRO 64 Cb 0.47 -1.79 -0.05 0.00 -0.02 0.00 0.00 33.50 32.10 2wrq n PRO 64 CO 0.00 0.00 0.00 -0.89 1.98 0.00 0.00 175.50 176.59 2wrq n ILE 65 N 1.76 0.01 -3.87 4.25 5.41 -1.15 -5.04 119.36 120.72 2wrq n ILE 65 Ca 0.18 -0.16 -0.02 0.00 1.00 0.00 0.00 62.75 63.75 2wrq n ILE 65 Cb 0.18 0.31 0.01 0.00 -0.71 0.00 0.00 39.64 39.44 2wrq n ILE 65 CO 0.00 0.00 0.00 -0.94 0.00 0.00 0.00 176.55 175.61 2wrq s SER 66 N -2.81 -0.02 1.10 4.38 1.04 -1.21 -5.07 113.70 111.10 2wrq s SER 66 Ca -0.03 -0.53 -0.14 0.00 0.48 0.00 0.00 55.95 55.74 2wrq s SER 66 Cb 0.04 0.41 0.18 0.00 0.10 0.00 0.00 66.02 66.76 2wrq s SER 66 CO 0.28 -0.81 0.64 1.17 0.98 0.00 0.00 173.24 175.50 2wrq n LYS 67 N -0.70 -1.66 0.00 4.02 4.81 -1.26 -3.71 118.16 119.66 2wrq n LYS 67 Ca -0.02 -0.45 0.00 0.00 -0.87 0.00 0.00 58.31 56.96 2wrq n LYS 67 Cb 0.60 -2.01 0.00 0.00 0.02 0.00 0.00 35.03 33.64 2wrq n LYS 67 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 2wrq n ARG 68 N -3.55 0.00 -0.35 1.64 1.74 -1.26 -4.73 116.66 110.15 2wrq n ARG 68 Ca 0.04 0.00 -0.17 0.00 -0.77 0.00 0.00 57.85 56.95 2wrq n ARG 68 Cb 0.56 0.00 -0.03 0.00 -1.02 0.00 0.00 32.46 31.97 2wrq n ARG 68 CO 0.00 0.00 0.00 1.17 -1.52 0.00 0.00 177.63 177.28 2wrq n LYS 69 N 0.00 0.00 -2.31 5.56 4.81 -1.24 -4.85 118.16 120.13 2wrq n LYS 69 Ca 0.00 0.00 -0.00 0.00 -0.87 0.00 0.00 58.31 57.44 2wrq n LYS 69 Cb 0.00 -0.42 0.05 0.00 0.02 0.00 0.00 35.03 34.68 2wrq n LYS 69 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 2wrq n ARG 70 N 2.10 1.08 -3.82 1.64 3.00 -1.25 -2.95 116.66 116.46 2wrq n ARG 70 Ca 0.15 -2.34 -0.09 0.00 -0.01 0.00 0.00 57.85 55.56 2wrq n ARG 70 Cb -0.01 -0.53 -0.07 0.00 0.00 0.00 0.00 32.46 31.85 2wrq n ARG 70 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.63 177.57 2wrq s PHE 71 N -1.61 0.09 0.34 -1.55 0.08 -1.26 -2.70 117.98 111.38 2wrq s PHE 71 Ca 0.21 -0.50 0.03 0.00 0.12 0.00 0.00 56.93 56.79 2wrq s PHE 71 Cb 0.33 -0.01 -0.05 0.00 -0.57 0.00 0.00 43.02 42.72 2wrq s PHE 71 CO -0.08 -0.56 0.09 1.03 -0.10 0.00 0.00 175.22 175.60 2wrq s ARG 72 N -3.78 1.71 -0.42 0.44 0.52 -0.73 -1.31 118.95 115.38 2wrq s ARG 72 Ca 0.04 -1.98 -0.09 0.00 -0.52 0.00 0.00 55.73 53.18 2wrq s ARG 72 Cb 0.04 -0.67 0.09 0.00 0.52 0.00 0.00 34.95 34.93 2wrq s ARG 72 CO -0.11 -0.31 0.27 0.08 0.02 0.00 0.00 175.30 175.25 2wrq s VAL 73 N -3.35 4.18 0.00 3.52 1.01 -1.25 -1.07 120.40 123.44 2wrq s VAL 73 Ca 0.32 -1.48 0.00 0.00 0.00 0.00 0.00 61.98 60.82 2wrq s VAL 73 Cb 0.06 -3.60 0.00 0.00 0.00 0.00 0.00 36.38 32.85 2wrq s VAL 73 CO 0.15 -0.55 0.60 -0.11 0.00 0.00 0.00 175.10 175.19 2wrq n LEU 74 N 4.90 0.00 0.00 3.92 -0.00 -0.88 -4.95 117.00 120.00 2wrq n LEU 74 Ca -0.09 0.60 -0.12 0.00 -0.00 0.00 0.00 56.01 56.40 2wrq n LEU 74 Cb 0.43 -0.10 -0.02 0.00 -0.00 0.00 0.00 43.42 43.73 2wrq n LEU 74 CO 0.39 -0.10 0.17 -2.11 -0.00 0.00 0.00 177.39 175.74 2wrq n ARG 75 N -0.99 0.61 -3.76 1.96 1.85 -1.26 -5.05 116.66 110.03 2wrq n ARG 75 Ca 0.00 -2.24 -0.28 0.00 -1.00 0.00 0.00 57.85 54.33 2wrq n ARG 75 Cb 0.00 2.21 -0.03 0.00 -1.05 0.00 0.00 32.46 33.59 2wrq n ARG 75 CO 0.00 0.00 0.00 -1.17 -0.01 0.00 0.00 177.63 176.45 2wrq s LEU 76 N 0.00 4.26 -0.25 2.89 2.96 -1.26 -2.91 118.68 124.37 2wrq s LEU 76 Ca 0.23 0.36 -0.11 0.00 -0.22 0.00 0.00 54.13 54.39 2wrq s LEU 76 Cb -0.01 -3.11 -0.11 0.00 0.50 0.00 0.00 46.19 43.45 2wrq s LEU 76 CO 0.16 -0.01 -0.31 0.52 -1.32 0.00 0.00 176.35 175.40 2wrq n VAL 77 N -0.54 1.36 -3.64 1.68 0.31 -0.65 -4.95 118.33 111.90 2wrq n VAL 77 Ca -0.05 -0.37 -0.05 0.00 -0.01 0.00 0.00 64.34 63.86 2wrq n VAL 77 Cb 0.54 -1.77 -0.07 0.00 -0.91 0.00 0.00 33.84 31.63 2wrq n VAL 77 CO 0.00 0.00 0.00 -1.83 -1.32 0.00 0.00 176.83 173.68 2wrq s GLU 78 N -2.46 0.52 0.23 5.55 -1.05 -1.24 -5.07 118.70 115.19 2wrq s GLU 78 Ca -0.34 0.88 -0.17 0.00 -0.15 0.00 0.00 54.97 55.19 2wrq s GLU 78 Cb 0.13 0.12 -0.08 0.00 -0.44 0.00 0.00 34.13 33.85 2wrq s GLU 78 CO 0.45 -0.11 0.68 0.45 0.95 0.00 0.00 175.26 177.68 2wrq s SER 79 N 1.37 6.91 0.00 0.83 0.15 -1.26 -3.26 113.70 118.44 2wrq s SER 79 Ca -0.09 1.27 0.00 0.00 0.70 0.00 0.00 55.95 57.84 2wrq s SER 79 Cb -0.04 -2.37 0.00 0.00 -1.71 0.00 0.00 66.02 61.90 2wrq s SER 79 CO -0.16 -0.02 0.00 0.61 1.20 0.00 0.00 173.24 174.87 2wrq n GLY 80 N 0.41 0.76 2.69 9.45 0.00 -0.63 -5.03 105.19 112.84 2wrq n GLY 80 Ca -0.01 -0.69 -0.07 0.00 0.00 0.00 0.00 46.02 45.25 2wrq n GLY 80 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wrq n ARG 81 N 0.00 1.21 0.27 1.61 5.12 -0.58 -4.97 116.66 119.32 2wrq n ARG 81 Ca 0.00 -2.69 0.10 0.00 -1.93 0.00 0.00 57.85 53.33 2wrq n ARG 81 Cb 0.00 -0.78 0.72 0.00 -1.16 0.00 0.00 32.46 31.23 2wrq n ARG 81 CO 0.00 0.00 0.00 0.52 -1.93 0.00 0.00 177.63 176.22 2wrq h MET 82 N 2.55 0.00 -0.46 5.56 2.86 -1.93 -2.96 114.93 120.55 2wrq h MET 82 Ca -0.18 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.45 2wrq h MET 82 Cb 1.23 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.87 2wrq h MET 82 CO 0.25 0.00 0.23 0.38 1.06 0.00 0.00 176.91 178.84 2wrq h ASP 83 N 0.00 0.60 -0.04 1.22 2.03 -1.98 -1.86 116.42 116.39 2wrq h ASP 83 Ca -0.00 -0.12 -0.00 0.00 -0.73 0.00 0.00 57.03 56.18 2wrq h ASP 83 Cb 0.01 -0.15 -0.00 0.00 -0.83 0.00 0.00 39.33 38.35 2wrq h ASP 83 CO 0.00 0.54 0.02 -0.07 -1.03 0.00 0.00 179.24 178.71 2wrq h LEU 84 N 0.60 0.05 -1.19 0.15 3.38 -1.96 0.26 115.31 116.61 2wrq h LEU 84 Ca 0.16 -0.00 -0.02 0.00 0.09 0.00 0.00 57.88 58.10 2wrq h LEU 84 Cb 0.10 -0.01 -0.00 0.00 0.09 0.00 0.00 40.66 40.83 2wrq h LEU 84 CO -0.02 0.05 -0.11 0.58 0.09 0.00 0.00 178.44 179.02 2wrq h VAL 85 N 0.06 0.28 0.31 1.22 2.07 -1.41 -3.13 116.25 115.65 2wrq h VAL 85 Ca 0.02 -0.85 -0.02 0.00 0.82 0.00 0.00 66.70 66.67 2wrq h VAL 85 Cb 0.01 1.67 0.00 0.00 -1.52 0.00 0.00 31.29 31.45 2wrq h VAL 85 CO -0.00 0.11 -0.15 -0.33 0.02 0.00 0.00 177.57 177.22 2wrq h GLU 86 N 0.00 -0.40 -0.99 1.57 4.39 0.10 -1.58 114.58 117.67 2wrq h GLU 86 Ca -0.00 0.03 0.37 0.00 0.34 0.00 0.00 59.36 60.09 2wrq h GLU 86 Cb 0.66 0.09 -0.17 0.00 -0.10 0.00 0.00 28.75 29.23 2wrq h GLU 86 CO 0.01 -0.27 0.43 0.87 -1.16 0.00 0.00 179.01 178.90 2wrq h LYS 87 N -0.79 0.07 0.00 2.33 1.79 -1.51 0.37 116.57 118.82 2wrq h LYS 87 Ca -0.04 -0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.42 2wrq h LYS 87 Cb 0.32 -0.01 0.00 0.00 -1.58 0.00 0.00 32.23 30.96 2wrq h LYS 87 CO 0.07 0.04 0.00 0.98 -1.08 0.00 0.00 179.45 179.46 2wrq n TYR 88 N -5.27 0.00 -0.15 -1.35 9.36 -1.18 -2.28 117.16 116.28 2wrq n TYR 88 Ca 0.33 0.00 -0.04 0.00 3.32 0.00 0.00 57.90 61.51 2wrq n TYR 88 Cb 1.11 -0.47 -0.04 0.00 -0.63 0.00 0.00 39.34 39.31 2wrq n TYR 88 CO 0.00 0.00 0.00 1.28 0.22 0.00 0.00 176.86 178.36 2wrq n LEU 89 N -1.90 -0.39 -0.01 2.98 4.77 0.78 -0.95 117.00 122.29 2wrq n LEU 89 Ca 0.00 0.73 -0.01 0.00 -0.03 0.00 0.00 56.01 56.69 2wrq n LEU 89 Cb 0.00 -0.12 -0.01 0.00 -2.33 0.00 0.00 43.42 40.96 2wrq n LEU 89 CO 0.00 -0.57 0.50 0.40 -1.33 0.00 0.00 177.39 176.39 2wrq h ILE 90 N 0.00 0.00 -0.82 -0.08 1.08 -0.49 0.74 117.51 117.94 2wrq h ILE 90 Ca 0.06 0.00 0.17 0.00 -0.39 0.00 0.00 64.86 64.70 2wrq h ILE 90 Cb 0.15 0.00 -0.16 0.00 -3.07 0.00 0.00 36.82 33.75 2wrq h ILE 90 CO -0.35 0.00 -0.19 -1.14 -0.69 0.00 0.00 178.15 175.79 2wrq n ARG 91 N -2.87 -0.07 0.33 2.37 0.63 -0.12 0.28 116.66 117.20 2wrq n ARG 91 Ca -0.00 1.28 -0.17 0.00 -0.92 0.00 0.00 57.85 58.03 2wrq n ARG 91 Cb 0.03 -1.91 -0.09 0.00 0.45 0.00 0.00 32.46 30.94 2wrq n ARG 91 CO 0.00 0.00 0.00 -0.09 -2.51 0.00 0.00 177.63 175.03 2wrq h ARG 92 N 0.00 -0.76 -1.10 -0.14 2.43 -0.68 -2.12 114.38 112.00 2wrq h ARG 92 Ca 0.40 0.05 0.37 0.00 -0.81 0.00 0.00 59.98 59.99 2wrq h ARG 92 Cb 0.63 0.17 -0.14 0.00 -0.42 0.00 0.00 29.97 30.21 2wrq h ARG 92 CO -0.84 -0.51 0.66 0.37 -1.51 0.00 0.00 179.97 178.14 2wrq h GLN 93 N -0.79 0.20 0.00 0.20 5.75 1.05 0.68 115.11 122.20 2wrq h GLN 93 Ca -0.08 -0.01 -0.03 0.00 -0.15 0.00 0.00 58.65 58.38 2wrq h GLN 93 Cb 0.61 -0.04 -0.00 0.00 1.07 0.00 0.00 27.48 29.11 2wrq h GLN 93 CO 0.13 0.13 -0.13 -0.91 -2.65 0.00 0.00 178.83 175.40 2wrq h ASN 94 N 0.20 0.00 -1.14 -0.69 2.35 0.61 -3.24 115.58 113.67 2wrq h ASN 94 Ca 0.77 0.00 0.32 0.00 -0.55 0.00 0.00 56.30 56.84 2wrq h ASN 94 Cb 2.03 0.00 -0.07 0.00 0.05 0.00 0.00 38.32 40.33 2wrq h ASN 94 CO -0.55 0.13 0.78 1.88 -1.65 0.00 0.00 177.43 178.02 2wrq h TYR 95 N 0.00 0.32 0.00 1.19 0.05 0.66 0.40 116.97 119.60 2wrq h TYR 95 Ca -0.00 0.01 -0.02 0.00 0.05 0.00 0.00 58.73 58.77 2wrq h TYR 95 Cb 0.84 -0.09 -0.00 0.00 1.01 0.00 0.00 36.73 38.49 2wrq h TYR 95 CO 0.00 0.01 -0.08 0.93 -1.05 0.00 0.00 178.16 177.97 2wrq h GLU 96 N 0.18 0.00 -0.77 4.88 5.08 -1.71 -1.91 114.58 120.32 2wrq h GLU 96 Ca 0.60 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.96 2wrq h GLU 96 Cb 1.98 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 31.23 2wrq h GLU 96 CO -0.16 0.08 0.00 -1.13 -1.00 0.00 0.00 179.01 176.80 2wrq n SER 97 N -3.71 3.65 -0.92 1.42 3.41 0.14 -3.74 113.62 113.87 2wrq n SER 97 Ca -0.02 -2.52 0.05 0.00 -0.26 0.00 0.00 58.87 56.12 2wrq n SER 97 Cb 0.19 -0.61 0.11 0.00 -0.26 0.00 0.00 64.21 63.65 2wrq n SER 97 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 2wrq n LEU 98 N 0.35 1.79 0.00 1.04 4.77 -0.72 -5.08 117.00 119.15 2wrq n LEU 98 Ca 0.16 -2.86 0.00 0.00 -0.03 0.00 0.00 56.01 53.28 2wrq n LEU 98 Cb 0.78 -0.27 0.00 0.00 -2.33 0.00 0.00 43.42 41.61 2wrq n LEU 98 CO 0.18 0.90 0.00 -1.54 -1.33 0.00 0.00 177.39 175.60 2wrq n SER 99 N -0.40 0.45 -2.66 -1.43 3.41 -1.25 -5.08 113.62 106.65 2wrq n SER 99 Ca 0.12 -0.22 -0.05 0.00 -0.26 0.00 0.00 58.87 58.45 2wrq n SER 99 Cb 0.88 0.00 0.07 0.00 -0.26 0.00 0.00 64.21 64.89 2wrq n SER 99 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 2wrq n LYS 100 N -0.17 0.80 0.00 4.33 5.02 -1.26 -5.18 118.16 121.69 2wrq n LYS 100 Ca 0.00 -1.34 0.00 0.00 -2.02 0.00 0.00 58.31 54.95 2wrq n LYS 100 Cb 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 35.03 35.00 2wrq n LYS 100 CO 0.00 0.00 0.00 -2.13 -0.52 0.00 0.00 177.40 174.75