#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wdm s LYS 3 N 0.00 3.80 0.50 0.54 1.02 -1.26 -4.91 119.74 119.44 2wdm s LYS 3 Ca 0.00 2.06 -0.20 0.00 0.02 0.00 0.00 55.97 57.84 2wdm s LYS 3 Cb 0.00 -4.13 -0.10 0.00 -0.52 0.00 0.00 37.83 33.08 2wdm s LYS 3 CO 0.00 -1.31 0.57 1.17 -0.92 0.00 0.00 175.35 174.86 2wdm n LYS 4 N 7.77 0.61 -4.31 1.68 3.00 -1.26 -4.59 118.16 121.07 2wdm n LYS 4 Ca 0.21 0.23 -0.19 0.00 -0.00 0.00 0.00 58.31 58.56 2wdm n LYS 4 Cb 0.44 -1.66 -0.13 0.00 0.00 0.00 0.00 35.03 33.68 2wdm n LYS 4 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 2wdm s VAL 5 N -1.59 1.04 0.12 3.15 1.01 -1.26 -0.86 120.40 122.00 2wdm s VAL 5 Ca 0.66 -1.01 -0.00 0.00 0.00 0.00 0.00 61.98 61.63 2wdm s VAL 5 Cb -0.51 -0.96 -0.04 0.00 0.00 0.00 0.00 36.38 34.87 2wdm s VAL 5 CO 0.56 -0.04 0.01 -0.76 0.00 0.00 0.00 175.10 174.87 2wdm s LEU 6 N -1.19 2.10 -0.05 3.92 1.43 -0.15 -4.94 118.68 119.80 2wdm s LEU 6 Ca 0.00 -1.13 0.01 0.00 -1.03 0.00 0.00 54.13 51.98 2wdm s LEU 6 Cb -0.08 0.16 0.02 0.00 0.03 0.00 0.00 46.19 46.32 2wdm s LEU 6 CO 0.01 -0.64 -0.04 0.42 0.23 0.00 0.00 176.35 176.33 2wdm s THR 7 N -3.89 0.58 0.38 5.49 -4.23 -1.26 -0.97 115.64 111.74 2wdm s THR 7 Ca 0.18 -0.12 -0.16 0.00 -1.18 0.00 0.00 61.69 60.42 2wdm s THR 7 Cb 0.07 -0.62 0.05 0.00 1.34 0.00 0.00 72.50 73.35 2wdm s THR 7 CO -0.01 0.25 0.79 -0.83 -0.54 0.00 0.00 174.62 174.27 2wdm s GLY 8 N 1.12 0.36 -0.13 3.99 0.00 -0.87 -4.34 107.32 107.45 2wdm s GLY 8 Ca -0.08 -0.74 -0.05 0.00 0.00 0.00 0.00 44.72 43.86 2wdm s GLY 8 CO -0.01 -0.31 0.04 0.14 0.00 0.00 0.00 173.10 172.97 2wdm s VAL 9 N -2.35 4.66 -0.05 1.40 1.01 0.77 -1.08 120.40 124.76 2wdm s VAL 9 Ca 0.15 -0.10 -0.30 0.00 0.00 0.00 0.00 61.98 61.73 2wdm s VAL 9 Cb -0.05 -3.02 -0.04 0.00 0.00 0.00 0.00 36.38 33.26 2wdm s VAL 9 CO 0.11 0.56 1.33 -0.69 0.00 0.00 0.00 175.10 176.41 2wdm s VAL 10 N -0.46 3.98 -1.50 2.92 1.01 -0.13 0.02 120.40 126.25 2wdm s VAL 10 Ca 0.09 1.31 0.12 0.00 0.00 0.00 0.00 61.98 63.51 2wdm s VAL 10 Cb -0.12 -3.84 0.12 0.00 0.00 0.00 0.00 36.38 32.54 2wdm s VAL 10 CO 0.02 -0.03 0.93 1.33 0.00 0.00 0.00 175.10 177.35 2wdm n VAL 11 N 4.82 0.10 -3.62 2.92 0.24 0.60 -1.63 118.33 121.76 2wdm n VAL 11 Ca 0.13 -0.55 0.01 0.00 -2.04 0.00 0.00 64.34 61.88 2wdm n VAL 11 Cb 0.45 1.18 -0.06 0.00 -1.47 0.00 0.00 33.84 33.94 2wdm n VAL 11 CO 0.00 0.00 0.00 -0.55 -2.14 0.00 0.00 176.83 174.14 2wdm s SER 12 N -1.03 -0.26 0.00 -1.34 0.15 -1.24 -4.95 113.70 105.03 2wdm s SER 12 Ca 0.16 0.41 0.00 0.00 0.70 0.00 0.00 55.95 57.21 2wdm s SER 12 Cb 0.11 1.13 0.00 0.00 -1.71 0.00 0.00 66.02 65.54 2wdm s SER 12 CO 0.16 -0.06 0.89 -0.90 1.20 0.00 0.00 173.24 174.52 2wdm n ASP 13 N 3.47 1.61 -1.80 5.45 5.75 -1.26 -0.74 116.55 129.03 2wdm n ASP 13 Ca -0.17 -1.79 -0.01 0.00 -0.01 0.00 0.00 54.79 52.82 2wdm n ASP 13 Cb 0.57 0.00 -0.01 0.00 -1.03 0.00 0.00 41.12 40.65 2wdm n ASP 13 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 2wdm n LYS 14 N -0.39 0.58 -3.86 0.11 5.02 -1.26 -4.64 118.16 113.72 2wdm n LYS 14 Ca 0.00 -0.06 -0.12 0.00 -2.02 0.00 0.00 58.31 56.11 2wdm n LYS 14 Cb 0.28 -1.30 -0.12 0.00 -0.02 0.00 0.00 35.03 33.87 2wdm n LYS 14 CO 0.00 0.00 0.00 -1.64 -0.52 0.00 0.00 177.40 175.24 2wdm s MET 15 N 1.07 0.21 -0.03 1.97 -1.94 -1.26 -5.11 119.30 114.21 2wdm s MET 15 Ca 0.04 -0.06 -0.30 0.00 -1.71 0.00 0.00 55.69 53.66 2wdm s MET 15 Cb 0.02 0.09 -0.06 0.00 2.01 0.00 0.00 34.83 36.89 2wdm s MET 15 CO 0.00 -0.04 1.61 -0.65 -0.01 0.00 0.00 175.02 175.93 2wdm s GLN 16 N -0.41 4.20 -1.44 2.03 -0.21 -1.26 -3.03 119.66 119.53 2wdm s GLN 16 Ca -0.05 2.17 0.00 0.00 0.02 0.00 0.00 55.36 57.50 2wdm s GLN 16 Cb -0.03 -3.87 0.00 0.00 1.00 0.00 0.00 33.01 30.11 2wdm s GLN 16 CO 0.00 -0.79 0.00 1.63 -2.12 0.00 0.00 175.29 174.01 2wdm n LYS 17 N 6.65 -1.85 -3.91 2.91 5.02 -1.26 -4.95 118.16 120.77 2wdm n LYS 17 Ca 0.16 0.81 -0.09 0.00 -2.02 0.00 0.00 58.31 57.18 2wdm n LYS 17 Cb 0.43 -5.37 -0.08 0.00 -0.02 0.00 0.00 35.03 29.99 2wdm n LYS 17 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 2wdm s THR 18 N -2.70 0.13 0.03 -0.18 2.01 -1.17 -0.83 115.64 112.94 2wdm s THR 18 Ca 0.00 -1.32 -0.08 0.00 0.31 0.00 0.00 61.69 60.60 2wdm s THR 18 Cb 0.00 -1.50 0.00 0.00 0.01 0.00 0.00 72.50 71.01 2wdm s THR 18 CO 0.00 -0.59 0.17 0.68 -0.69 0.00 0.00 174.62 174.19 2wdm s VAL 19 N -3.90 0.11 -0.59 3.82 -7.23 -0.75 -4.32 120.40 107.53 2wdm s VAL 19 Ca 0.09 -0.89 -0.12 0.00 -1.81 0.00 0.00 61.98 59.25 2wdm s VAL 19 Cb 0.05 -0.82 0.15 0.00 0.56 0.00 0.00 36.38 36.32 2wdm s VAL 19 CO -0.08 -0.49 0.50 -0.89 -0.31 0.00 0.00 175.10 173.83 2wdm s THR 20 N -2.35 4.78 -0.21 5.32 2.01 0.08 -1.13 115.64 124.14 2wdm s THR 20 Ca -0.07 -2.00 -0.19 0.00 0.31 0.00 0.00 61.69 59.74 2wdm s THR 20 Cb -0.02 -4.07 -0.03 0.00 0.01 0.00 0.00 72.50 68.39 2wdm s THR 20 CO -0.03 -0.88 0.54 -0.69 -0.69 0.00 0.00 174.62 172.87 2wdm s VAL 21 N 0.98 5.08 -0.00 3.82 1.01 0.18 -0.30 120.40 131.18 2wdm s VAL 21 Ca 0.09 0.98 -0.16 0.00 0.00 0.00 0.00 61.98 62.89 2wdm s VAL 21 Cb -0.23 -3.86 -0.06 0.00 0.00 0.00 0.00 36.38 32.24 2wdm s VAL 21 CO -0.02 0.15 0.45 -0.22 0.00 0.00 0.00 175.10 175.46 2wdm s LEU 22 N 1.83 4.46 -0.10 3.92 2.96 0.10 -0.62 118.68 131.22 2wdm s LEU 22 Ca 0.24 1.00 0.00 0.00 -0.22 0.00 0.00 54.13 55.15 2wdm s LEU 22 Cb -0.15 -2.66 0.02 0.00 0.50 0.00 0.00 46.19 43.90 2wdm s LEU 22 CO 0.10 0.27 -0.09 -0.69 -1.32 0.00 0.00 176.35 174.61 2wdm s VAL 23 N -0.83 1.06 0.61 1.68 1.01 0.12 -0.16 120.40 123.89 2wdm s VAL 23 Ca 0.25 -0.34 -0.13 0.00 0.00 0.00 0.00 61.98 61.76 2wdm s VAL 23 Cb -0.17 -1.05 -0.03 0.00 0.00 0.00 0.00 36.38 35.13 2wdm s VAL 23 CO 0.14 0.37 1.03 -1.61 0.00 0.00 0.00 175.10 175.03 2wdm s GLU 24 N 1.46 3.44 -0.29 2.72 2.02 -1.26 -1.53 118.70 125.26 2wdm s GLU 24 Ca 0.00 0.93 0.04 0.00 0.02 0.00 0.00 54.97 55.96 2wdm s GLU 24 Cb -0.13 -2.06 0.19 0.00 0.10 0.00 0.00 34.13 32.23 2wdm s GLU 24 CO -0.06 -0.69 0.55 0.50 0.02 0.00 0.00 175.26 175.58 2wdm s ARG 25 N -4.71 0.52 0.42 1.61 3.52 0.03 -4.93 118.95 115.41 2wdm s ARG 25 Ca 0.58 0.55 0.00 0.00 -0.13 0.00 0.00 55.73 56.74 2wdm s ARG 25 Cb -0.12 0.16 -0.01 0.00 -1.56 0.00 0.00 34.95 33.42 2wdm s ARG 25 CO 0.46 -0.95 0.64 1.14 -0.81 0.00 0.00 175.30 175.79 2wdm s GLN 26 N 2.77 3.20 0.00 5.12 -2.07 -1.26 -2.25 119.66 125.17 2wdm s GLN 26 Ca 0.12 -0.42 0.00 0.00 -1.82 0.00 0.00 55.36 53.24 2wdm s GLN 26 Cb -0.12 -2.58 0.00 0.00 -1.09 0.00 0.00 33.01 29.22 2wdm s GLN 26 CO -0.25 -0.15 0.00 1.97 -1.32 0.00 0.00 175.29 175.54 2wdm n PHE 27 N -2.00 0.00 -2.26 9.60 1.16 -1.01 -4.99 117.46 117.96 2wdm n PHE 27 Ca -0.00 0.00 -0.42 0.00 -1.87 0.00 0.00 57.45 55.16 2wdm n PHE 27 Cb 0.57 0.00 -0.03 0.00 -1.61 0.00 0.00 39.48 38.41 2wdm n PHE 27 CO 0.00 0.00 0.00 -2.14 -1.87 0.00 0.00 176.76 172.75 2wdm s PRO 28 N -2.00 4.39 0.11 3.97 0.02 -1.26 -1.29 135.00 138.94 2wdm s PRO 28 Ca 0.00 1.98 -0.31 0.00 0.02 0.00 0.00 61.00 62.69 2wdm s PRO 28 Cb 0.00 -3.25 -0.08 0.00 0.02 0.00 0.00 34.50 31.19 2wdm s PRO 28 CO 0.00 -0.30 1.46 -1.58 -0.33 0.00 0.00 177.00 176.26 2wdm s HIS 29 N 0.61 3.09 0.59 6.54 2.46 0.31 -4.91 115.29 123.99 2wdm s HIS 29 Ca 0.59 0.79 0.29 0.00 0.47 0.00 0.00 55.06 57.21 2wdm s HIS 29 Cb -0.35 -3.77 1.29 0.00 -0.13 0.00 0.00 32.58 29.62 2wdm s HIS 29 CO 0.33 -2.81 1.67 -1.00 -2.47 0.00 0.00 174.74 170.47 2wdm h PRO 30 N 7.03 0.00 0.00 2.88 0.13 -1.91 -3.09 132.00 137.04 2wdm h PRO 30 Ca -0.42 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.71 2wdm h PRO 30 Cb 1.20 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 2wdm h PRO 30 CO 0.89 0.00 -0.50 -0.11 -0.23 0.00 0.00 178.00 178.05 2wdm n LEU 31 N -3.55 0.00 -1.84 1.56 7.94 -1.26 -4.86 117.00 114.98 2wdm n LEU 31 Ca 0.16 0.00 -0.20 0.00 -1.11 0.00 0.00 56.01 54.85 2wdm n LEU 31 Cb 1.05 0.00 0.12 0.00 0.53 0.00 0.00 43.42 45.12 2wdm n LEU 31 CO 0.27 0.00 0.88 -1.22 -1.11 0.00 0.00 177.39 176.20 2wdm n TYR 32 N -1.24 2.36 0.00 1.96 0.53 -1.24 -5.05 117.16 114.48 2wdm n TYR 32 Ca 0.00 -2.18 0.00 0.00 -1.02 0.00 0.00 57.90 54.70 2wdm n TYR 32 Cb 0.24 -0.79 0.00 0.00 -1.03 0.00 0.00 39.34 37.76 2wdm n TYR 32 CO 0.00 0.00 0.00 0.41 -1.02 0.00 0.00 176.86 176.25 2wdm n GLY 33 N -0.98 3.46 1.02 2.72 0.00 -1.17 -4.86 105.19 105.38 2wdm n GLY 33 Ca 0.48 0.14 0.00 0.00 0.00 0.00 0.00 46.02 46.64 2wdm n GLY 33 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 2wdm n LYS 34 N 14.00 0.00 -3.10 1.61 4.81 -1.26 -0.53 118.16 133.69 2wdm n LYS 34 Ca 0.00 0.00 -0.44 0.00 -0.87 0.00 0.00 58.31 57.00 2wdm n LYS 34 Cb 0.00 -0.46 -0.06 0.00 0.02 0.00 0.00 35.03 34.54 2wdm n LYS 34 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 2wdm s VAL 35 N -2.31 4.79 -0.13 3.15 1.01 -1.26 -0.74 120.40 124.91 2wdm s VAL 35 Ca 0.00 -0.35 -0.06 0.00 0.00 0.00 0.00 61.98 61.57 2wdm s VAL 35 Cb 0.00 -4.34 -0.04 0.00 0.00 0.00 0.00 36.38 32.01 2wdm s VAL 35 CO 0.00 -0.85 0.07 0.27 0.00 0.00 0.00 175.10 174.59 2wdm s ILE 36 N 2.85 4.89 0.61 2.22 -4.36 -0.41 -4.86 121.20 122.15 2wdm s ILE 36 Ca 0.18 -0.01 -0.03 0.00 -0.26 0.00 0.00 60.65 60.52 2wdm s ILE 36 Cb -0.18 -3.14 0.04 0.00 1.25 0.00 0.00 42.46 40.43 2wdm s ILE 36 CO 0.13 0.56 0.89 -0.54 0.24 0.00 0.00 174.94 176.22 2wdm s LYS 37 N -0.49 2.50 -0.29 0.37 1.02 -1.26 -2.39 119.74 119.19 2wdm s LYS 37 Ca 0.10 -0.41 -0.22 0.00 0.02 0.00 0.00 55.97 55.46 2wdm s LYS 37 Cb -0.12 -2.32 0.16 0.00 -0.52 0.00 0.00 37.83 35.03 2wdm s LYS 37 CO 0.02 -0.90 1.20 0.50 -0.92 0.00 0.00 175.35 175.26 2wdm s ARG 38 N -4.99 0.25 0.26 1.68 6.06 -0.95 -4.96 118.95 116.30 2wdm s ARG 38 Ca 0.57 0.34 0.10 0.00 -2.50 0.00 0.00 55.73 54.24 2wdm s ARG 38 Cb -0.11 0.10 -0.04 0.00 0.06 0.00 0.00 34.95 34.96 2wdm s ARG 38 CO 0.42 -0.04 -0.03 -1.54 -2.50 0.00 0.00 175.30 171.61 2wdm s SER 39 N 0.47 4.44 -0.09 -2.12 1.04 -1.26 -0.79 113.70 115.40 2wdm s SER 39 Ca 0.01 -0.67 -0.12 0.00 0.48 0.00 0.00 55.95 55.65 2wdm s SER 39 Cb -0.04 -0.79 0.03 0.00 0.10 0.00 0.00 66.02 65.31 2wdm s SER 39 CO -0.12 0.02 0.32 -0.75 0.98 0.00 0.00 173.24 173.69 2wdm s LYS 40 N -3.57 0.47 -0.06 4.02 2.20 -0.58 -4.98 119.74 117.24 2wdm s LYS 40 Ca 0.31 0.24 -0.02 0.00 -0.36 0.00 0.00 55.97 56.14 2wdm s LYS 40 Cb -0.07 0.22 -0.04 0.00 -1.51 0.00 0.00 37.83 36.44 2wdm s LYS 40 CO 0.19 -0.09 0.04 0.15 -0.36 0.00 0.00 175.35 175.28 2wdm s LYS 41 N -0.31 3.06 0.07 4.03 1.02 -1.26 0.10 119.74 126.44 2wdm s LYS 41 Ca -0.04 -0.40 0.06 0.00 0.02 0.00 0.00 55.97 55.61 2wdm s LYS 41 Cb -0.03 -2.86 -0.03 0.00 -0.52 0.00 0.00 37.83 34.39 2wdm s LYS 41 CO 0.02 0.70 -0.16 0.71 -0.92 0.00 0.00 175.35 175.69 2wdm s TYR 42 N -1.00 1.38 -0.51 3.18 1.51 0.21 -4.97 117.35 117.15 2wdm s TYR 42 Ca 0.16 -0.41 -0.16 0.00 -1.01 0.00 0.00 57.07 55.65 2wdm s TYR 42 Cb -0.12 -0.79 0.10 0.00 -0.11 0.00 0.00 41.96 41.05 2wdm s TYR 42 CO 0.06 0.08 0.48 -0.51 -1.11 0.00 0.00 175.55 174.56 2wdm s LEU 43 N -1.56 5.80 0.47 -1.29 1.43 -1.26 -0.65 118.68 121.61 2wdm s LEU 43 Ca 0.01 -1.50 -0.07 0.00 -1.03 0.00 0.00 54.13 51.54 2wdm s LEU 43 Cb -0.09 -2.22 -0.04 0.00 0.03 0.00 0.00 46.19 43.86 2wdm s LEU 43 CO 0.02 -0.80 0.80 0.00 0.23 0.00 0.00 176.35 176.60 2wdm s ALA 44 N 1.79 3.37 -0.15 4.21 0.00 -0.29 -3.96 121.76 126.73 2wdm s ALA 44 Ca 0.05 -0.40 -0.16 0.00 0.00 0.00 0.00 51.96 51.46 2wdm s ALA 44 Cb -0.26 -2.65 -0.04 0.00 0.00 0.00 0.00 23.12 20.16 2wdm s ALA 44 CO 0.05 -0.28 0.39 -1.58 0.00 0.00 0.00 175.76 174.34 2wdm s HIS 45 N -2.67 3.46 -0.52 0.00 2.46 0.47 -1.81 115.29 116.67 2wdm s HIS 45 Ca 0.49 0.71 0.04 0.00 0.47 0.00 0.00 55.06 56.77 2wdm s HIS 45 Cb -0.10 -2.46 0.17 0.00 -0.13 0.00 0.00 32.58 30.05 2wdm s HIS 45 CO 0.42 0.15 0.39 0.34 -2.47 0.00 0.00 174.74 173.57 2wdm s ASP 46 N 0.66 2.94 0.24 9.88 3.68 -0.01 -2.79 116.67 131.27 2wdm s ASP 46 Ca 0.21 -3.30 -0.05 0.00 2.13 0.00 0.00 52.55 51.53 2wdm s ASP 46 Cb -0.14 -0.94 0.26 0.00 -1.45 0.00 0.00 42.92 40.65 2wdm s ASP 46 CO 0.07 -0.15 1.84 1.55 0.13 0.00 0.00 175.17 178.61 2wdm h PRO 47 N 5.68 1.13 -0.27 4.34 0.13 -1.96 -2.22 132.00 138.84 2wdm h PRO 47 Ca 0.19 -0.17 0.00 0.00 -0.87 0.00 0.00 66.00 65.15 2wdm h PRO 47 Cb 0.85 -0.20 0.00 0.00 0.13 0.00 0.00 31.00 31.78 2wdm h PRO 47 CO 0.51 0.88 0.00 0.39 -0.23 0.00 0.00 178.00 179.55 2wdm n GLU 48 N -4.31 1.76 -3.72 0.86 1.02 -1.26 -4.90 120.64 110.09 2wdm n GLU 48 Ca 0.08 -1.16 -0.19 0.00 -0.02 0.00 0.00 57.16 55.86 2wdm n GLU 48 Cb 0.15 -1.32 -0.01 0.00 -0.02 0.00 0.00 31.44 30.24 2wdm n GLU 48 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 2wdm n GLU 49 N 0.41 -0.76 -0.00 3.49 -0.58 -0.83 -4.78 120.64 117.59 2wdm n GLU 49 Ca 0.14 -0.19 0.06 0.00 -0.42 0.00 0.00 57.16 56.74 2wdm n GLU 49 Cb 0.30 -0.81 -0.07 0.00 -0.57 0.00 0.00 31.44 30.29 2wdm n GLU 49 CO 0.00 0.00 0.00 0.36 -0.48 0.00 0.00 177.13 177.01 2wdm n LYS 50 N -2.70 2.51 -3.52 3.49 2.85 -1.26 -4.90 118.16 114.62 2wdm n LYS 50 Ca -0.07 -0.02 -0.40 0.00 -1.05 0.00 0.00 58.31 56.76 2wdm n LYS 50 Cb 0.26 -1.11 -0.10 0.00 -0.65 0.00 0.00 35.03 33.43 2wdm n LYS 50 CO 0.00 0.00 0.00 0.71 -0.05 0.00 0.00 177.40 178.06 2wdm s TYR 51 N -2.27 3.23 0.18 5.58 1.51 -1.26 -5.07 117.35 119.25 2wdm s TYR 51 Ca 0.03 -0.12 0.02 0.00 -1.01 0.00 0.00 57.07 55.99 2wdm s TYR 51 Cb 0.09 -2.48 0.03 0.00 -0.11 0.00 0.00 41.96 39.49 2wdm s TYR 51 CO 0.49 -0.33 0.25 0.36 -1.11 0.00 0.00 175.55 175.21 2wdm n LYS 52 N 5.13 0.78 -1.28 -0.62 0.00 -1.26 -4.97 118.16 115.94 2wdm n LYS 52 Ca -0.12 -0.91 -0.34 0.00 -0.00 0.00 0.00 58.31 56.94 2wdm n LYS 52 Cb 0.50 -0.10 0.11 0.00 -0.00 0.00 0.00 35.03 35.54 2wdm n LYS 52 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.40 176.23 2wdm s LEU 53 N 0.00 3.23 -1.41 -5.58 2.96 -1.26 -3.59 118.68 113.03 2wdm s LEU 53 Ca 0.19 2.38 -0.02 0.00 -0.22 0.00 0.00 54.13 56.45 2wdm s LEU 53 Cb -0.01 -4.59 0.00 0.00 0.50 0.00 0.00 46.19 42.09 2wdm s LEU 53 CO 0.12 -2.46 0.33 0.61 -1.32 0.00 0.00 176.35 173.62 2wdm n GLY 54 N 0.46 -0.35 3.67 7.98 0.00 -0.65 -4.74 105.19 111.56 2wdm n GLY 54 Ca 0.14 -0.05 -0.33 0.00 0.00 0.00 0.00 46.02 45.77 2wdm n GLY 54 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2wdm s ASP 55 N -2.54 5.08 -0.44 1.61 1.11 -1.24 -0.61 116.67 119.65 2wdm s ASP 55 Ca 0.16 0.02 -0.14 0.00 0.18 0.00 0.00 52.55 52.77 2wdm s ASP 55 Cb -0.07 -1.34 0.06 0.00 1.07 0.00 0.00 42.92 42.63 2wdm s ASP 55 CO 0.20 0.31 0.34 -0.69 1.18 0.00 0.00 175.17 176.52 2wdm s VAL 56 N -1.01 5.07 0.17 -1.27 1.01 -0.42 -0.95 120.40 123.00 2wdm s VAL 56 Ca 0.17 -0.99 0.00 0.00 0.00 0.00 0.00 61.98 61.16 2wdm s VAL 56 Cb -0.11 -3.97 -0.00 0.00 0.00 0.00 0.00 36.38 32.29 2wdm s VAL 56 CO 0.07 -0.48 0.01 1.33 0.00 0.00 0.00 175.10 176.04 2wdm n VAL 57 N 5.14 0.00 -4.21 2.92 0.24 -0.24 -0.04 118.33 122.14 2wdm n VAL 57 Ca -0.12 -0.84 -0.17 0.00 -2.04 0.00 0.00 64.34 61.18 2wdm n VAL 57 Cb 0.45 0.20 -0.13 0.00 -1.47 0.00 0.00 33.84 32.89 2wdm n VAL 57 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 2wdm s GLU 58 N -2.62 0.70 0.07 7.34 2.02 -0.77 -2.04 118.70 123.39 2wdm s GLU 58 Ca 0.02 -0.67 0.05 0.00 0.02 0.00 0.00 54.97 54.40 2wdm s GLU 58 Cb 0.00 -0.62 -0.03 0.00 0.10 0.00 0.00 34.13 33.58 2wdm s GLU 58 CO 0.01 0.15 -0.15 0.42 0.02 0.00 0.00 175.26 175.71 2wdm s ILE 59 N -0.92 1.18 -0.07 -1.63 -1.09 -0.14 0.12 121.20 118.66 2wdm s ILE 59 Ca -0.02 -1.28 0.01 0.00 -2.23 0.00 0.00 60.65 57.13 2wdm s ILE 59 Cb -0.08 -1.12 -0.03 0.00 -1.58 0.00 0.00 42.46 39.66 2wdm s ILE 59 CO 0.01 -0.16 -0.10 -0.51 -1.23 0.00 0.00 174.94 172.95 2wdm s ILE 60 N -1.18 3.46 -0.43 2.92 2.07 -1.02 -0.98 121.20 126.04 2wdm s ILE 60 Ca -0.00 -0.57 -0.27 0.00 -1.41 0.00 0.00 60.65 58.41 2wdm s ILE 60 Cb -0.10 -2.40 -0.06 0.00 0.13 0.00 0.00 42.46 40.03 2wdm s ILE 60 CO 0.02 0.59 2.34 -0.70 -1.91 0.00 0.00 174.94 175.28 2wdm s GLU 61 N -0.65 2.36 0.45 3.50 2.12 -0.04 -2.67 118.70 123.77 2wdm s GLU 61 Ca 0.10 1.53 0.08 0.00 0.36 0.00 0.00 54.97 57.03 2wdm s GLU 61 Cb -0.11 -4.53 0.01 0.00 0.26 0.00 0.00 34.13 29.76 2wdm s GLU 61 CO 0.01 -2.99 0.53 -1.12 -0.54 0.00 0.00 175.26 171.15 2wdm s SER 62 N 11.13 5.30 0.20 -1.70 0.01 -0.39 -4.76 113.70 123.50 2wdm s SER 62 Ca 0.97 -0.65 -0.30 0.00 1.31 0.00 0.00 55.95 57.28 2wdm s SER 62 Cb -0.21 -0.41 -0.08 0.00 0.21 0.00 0.00 66.02 65.53 2wdm s SER 62 CO 0.28 -0.83 1.19 -0.60 0.41 0.00 0.00 173.24 173.68 2wdm s ARG 63 N -4.32 4.51 0.11 12.44 3.00 -1.26 -4.64 118.95 128.79 2wdm s ARG 63 Ca 0.52 1.87 -0.21 0.00 -1.00 0.00 0.00 55.73 56.91 2wdm s ARG 63 Cb -0.06 -3.23 -0.12 0.00 0.00 0.00 0.00 34.95 31.53 2wdm s ARG 63 CO 0.31 -0.05 0.44 -2.30 0.00 0.00 0.00 175.30 173.70 2wdm n PRO 64 N 2.31 0.00 0.00 5.12 -0.02 -1.26 -4.88 135.00 136.26 2wdm n PRO 64 Ca 0.04 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.52 2wdm n PRO 64 Cb 0.45 -0.77 0.00 0.00 -0.02 0.00 0.00 33.50 33.16 2wdm n PRO 64 CO 0.00 0.00 0.00 -0.89 1.98 0.00 0.00 175.50 176.59 2wdm n ILE 65 N 0.23 0.00 0.00 4.25 5.41 -1.13 -5.06 119.36 123.06 2wdm n ILE 65 Ca 0.13 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.88 2wdm n ILE 65 Cb 0.15 0.39 0.00 0.00 -0.71 0.00 0.00 39.64 39.47 2wdm n ILE 65 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 176.55 175.01 2wdm n SER 66 N -1.27 0.00 -4.30 4.38 3.41 -1.22 -5.07 113.62 109.56 2wdm n SER 66 Ca 0.00 0.00 -0.31 0.00 -0.26 0.00 0.00 58.87 58.30 2wdm n SER 66 Cb 0.01 0.00 0.19 0.00 -0.26 0.00 0.00 64.21 64.15 2wdm n SER 66 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 175.04 176.05 2wdm n LYS 67 N -0.28 -1.88 -3.39 4.33 4.81 -1.26 -2.54 118.16 117.94 2wdm n LYS 67 Ca 0.00 -0.53 -0.17 0.00 -0.87 0.00 0.00 58.31 56.74 2wdm n LYS 67 Cb 0.00 -1.78 -0.05 0.00 0.02 0.00 0.00 35.03 33.22 2wdm n LYS 67 CO 0.00 0.00 0.00 -2.13 1.17 0.00 0.00 177.40 176.44 2wdm n ARG 68 N -2.68 -0.95 -2.95 1.64 3.00 -1.26 -4.80 116.66 108.66 2wdm n ARG 68 Ca 0.01 0.05 0.03 0.00 -0.00 0.00 0.00 57.85 57.94 2wdm n ARG 68 Cb 0.61 -1.98 0.00 0.00 0.00 0.00 0.00 32.46 31.09 2wdm n ARG 68 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.63 177.84 2wdm s LYS 69 N -5.13 0.22 -0.15 -0.14 2.20 -1.05 -4.56 119.74 111.13 2wdm s LYS 69 Ca 0.08 0.01 0.18 0.00 -0.36 0.00 0.00 55.97 55.88 2wdm s LYS 69 Cb -0.04 0.05 0.44 0.00 -1.51 0.00 0.00 37.83 36.76 2wdm s LYS 69 CO 0.53 -0.35 1.18 0.54 -0.36 0.00 0.00 175.35 176.89 2wdm n ARG 70 N 4.29 1.27 -3.94 4.03 3.00 -1.25 -2.83 116.66 121.22 2wdm n ARG 70 Ca 0.07 -2.96 -0.10 0.00 -0.01 0.00 0.00 57.85 54.86 2wdm n ARG 70 Cb 0.61 -1.10 -0.10 0.00 0.00 0.00 0.00 32.46 31.86 2wdm n ARG 70 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.63 177.57 2wdm s PHE 71 N -2.15 0.19 -0.07 -1.55 0.08 -1.26 -1.26 117.98 111.97 2wdm s PHE 71 Ca 0.37 -0.40 0.04 0.00 0.12 0.00 0.00 56.93 57.05 2wdm s PHE 71 Cb 0.38 -0.14 0.00 0.00 -0.57 0.00 0.00 43.02 42.68 2wdm s PHE 71 CO -0.09 -0.24 -0.19 1.03 -0.10 0.00 0.00 175.22 175.63 2wdm s ARG 72 N -1.55 2.23 -0.65 0.44 0.52 -1.09 -0.39 118.95 118.45 2wdm s ARG 72 Ca -0.14 -0.68 -0.26 0.00 -0.52 0.00 0.00 55.73 54.12 2wdm s ARG 72 Cb -0.08 -1.82 -0.12 0.00 0.52 0.00 0.00 34.95 33.46 2wdm s ARG 72 CO -0.00 0.20 2.43 0.28 0.02 0.00 0.00 175.30 178.22 2wdm n VAL 73 N 3.37 -0.05 0.00 3.52 0.31 -1.12 -2.43 118.33 121.93 2wdm n VAL 73 Ca -0.19 -0.64 0.00 0.00 -0.01 0.00 0.00 64.34 63.50 2wdm n VAL 73 Cb 0.53 -2.26 0.00 0.00 -0.91 0.00 0.00 33.84 31.19 2wdm n VAL 73 CO 0.00 0.00 0.00 -0.11 -1.32 0.00 0.00 176.83 175.40 2wdm n LEU 74 N 16.08 0.00 -3.57 7.52 -0.00 0.33 -4.93 117.00 132.43 2wdm n LEU 74 Ca 0.44 0.98 -0.11 0.00 -0.00 0.00 0.00 56.01 57.32 2wdm n LEU 74 Cb 0.46 -0.48 -0.04 0.00 -0.00 0.00 0.00 43.42 43.36 2wdm n LEU 74 CO 0.69 -0.48 0.23 0.00 -0.00 0.00 0.00 177.39 177.83 2wdm s ARG 75 N -2.92 1.12 0.91 1.96 1.70 -1.24 -4.99 118.95 115.50 2wdm s ARG 75 Ca 0.00 -0.61 -0.14 0.00 -0.47 0.00 0.00 55.73 54.51 2wdm s ARG 75 Cb 0.00 0.50 0.17 0.00 -0.57 0.00 0.00 34.95 35.06 2wdm s ARG 75 CO 0.00 -0.45 1.27 -1.17 -1.08 0.00 0.00 175.30 173.86 2wdm s LEU 76 N -2.73 2.71 0.00 -1.89 2.96 -1.26 -1.85 118.68 116.62 2wdm s LEU 76 Ca 0.02 0.28 0.00 0.00 -0.22 0.00 0.00 54.13 54.21 2wdm s LEU 76 Cb 0.01 -2.43 0.00 0.00 0.50 0.00 0.00 46.19 44.27 2wdm s LEU 76 CO -0.12 -2.52 0.00 0.52 -1.32 0.00 0.00 176.35 172.92 2wdm n VAL 77 N -3.60 0.00 -4.49 1.68 0.31 0.94 -4.87 118.33 108.30 2wdm n VAL 77 Ca 0.14 0.00 -0.22 0.00 -0.01 0.00 0.00 64.34 64.25 2wdm n VAL 77 Cb 0.60 -0.19 -0.16 0.00 -0.91 0.00 0.00 33.84 33.18 2wdm n VAL 77 CO 0.00 0.00 0.00 -1.83 -1.32 0.00 0.00 176.83 173.68 2wdm s GLU 78 N -0.46 1.19 -0.42 5.55 -1.05 -1.23 -4.99 118.70 117.30 2wdm s GLU 78 Ca 0.00 -0.37 -0.11 0.00 -0.15 0.00 0.00 54.97 54.34 2wdm s GLU 78 Cb 0.00 -1.08 0.07 0.00 -0.44 0.00 0.00 34.13 32.68 2wdm s GLU 78 CO 0.00 0.13 0.28 0.45 0.95 0.00 0.00 175.26 177.07 2wdm s SER 79 N 0.23 5.79 0.00 0.83 0.15 -1.26 -1.31 113.70 118.13 2wdm s SER 79 Ca -0.05 -1.36 0.00 0.00 0.70 0.00 0.00 55.95 55.25 2wdm s SER 79 Cb -0.10 -2.04 0.00 0.00 -1.71 0.00 0.00 66.02 62.16 2wdm s SER 79 CO 0.01 -0.54 0.00 0.61 1.20 0.00 0.00 173.24 174.53 2wdm n GLY 80 N 5.01 0.41 2.78 9.45 0.00 0.22 -5.01 105.19 118.05 2wdm n GLY 80 Ca -0.11 -0.19 -0.01 0.00 0.00 0.00 0.00 46.02 45.72 2wdm n GLY 80 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wdm n ARG 81 N 0.00 1.59 -0.21 1.61 1.74 -0.87 -4.93 116.66 115.59 2wdm n ARG 81 Ca 0.00 -2.69 0.31 0.00 -0.77 0.00 0.00 57.85 54.69 2wdm n ARG 81 Cb 0.00 -0.88 0.70 0.00 -1.02 0.00 0.00 32.46 31.26 2wdm n ARG 81 CO 0.00 0.00 0.00 0.52 -1.52 0.00 0.00 177.63 176.63 2wdm h MET 82 N 2.05 0.00 0.25 5.56 2.86 -1.93 -0.30 114.93 123.42 2wdm h MET 82 Ca -0.25 0.00 0.01 0.00 -2.06 0.00 0.00 59.70 57.40 2wdm h MET 82 Cb 1.28 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 32.91 2wdm h MET 82 CO 0.05 0.00 -0.40 0.38 1.06 0.00 0.00 176.91 178.01 2wdm h ASP 83 N 0.00 -1.12 -0.44 1.22 2.03 -1.98 0.64 116.42 116.77 2wdm h ASP 83 Ca 0.47 0.11 0.09 0.00 -0.73 0.00 0.00 57.03 56.97 2wdm h ASP 83 Cb 2.12 0.40 -0.09 0.00 -0.83 0.00 0.00 39.33 40.94 2wdm h ASP 83 CO -0.00 -0.51 -0.14 -0.07 -1.03 0.00 0.00 179.24 177.49 2wdm h LEU 84 N -0.72 -0.50 -1.38 0.15 3.38 -1.48 0.54 115.31 115.31 2wdm h LEU 84 Ca -0.00 0.14 0.15 0.00 0.09 0.00 0.00 57.88 58.26 2wdm h LEU 84 Cb 0.69 0.31 -0.07 0.00 0.09 0.00 0.00 40.66 41.68 2wdm h LEU 84 CO -0.15 -0.18 0.56 0.58 0.09 0.00 0.00 178.44 179.34 2wdm h VAL 85 N -0.04 0.81 -0.68 1.22 2.07 -1.19 0.61 116.25 119.05 2wdm h VAL 85 Ca 0.21 -0.21 0.01 0.00 0.82 0.00 0.00 66.70 67.53 2wdm h VAL 85 Cb 0.37 0.16 -0.03 0.00 -1.52 0.00 0.00 31.29 30.26 2wdm h VAL 85 CO -0.47 0.11 0.45 -0.33 0.02 0.00 0.00 177.57 177.34 2wdm h GLU 86 N 0.60 0.90 0.01 1.57 4.39 0.55 0.25 114.58 122.85 2wdm h GLU 86 Ca 0.43 -0.06 0.03 0.00 0.34 0.00 0.00 59.36 60.11 2wdm h GLU 86 Cb 0.79 -0.20 -0.04 0.00 -0.10 0.00 0.00 28.75 29.20 2wdm h GLU 86 CO -0.18 0.60 -0.27 0.87 -1.16 0.00 0.00 179.01 178.87 2wdm h LYS 87 N 0.92 -0.40 -0.66 2.33 1.79 -0.12 0.55 116.57 120.98 2wdm h LYS 87 Ca 0.25 0.03 0.06 0.00 -2.18 0.00 0.00 60.65 58.81 2wdm h LYS 87 Cb -0.10 0.09 -0.06 0.00 -1.58 0.00 0.00 32.23 30.58 2wdm h LYS 87 CO -0.05 -0.27 0.35 -0.92 -1.08 0.00 0.00 179.45 177.48 2wdm h TYR 88 N -0.42 0.64 0.36 -1.35 3.20 -1.22 -0.56 116.97 117.62 2wdm h TYR 88 Ca 0.06 0.03 -0.02 0.00 3.14 0.00 0.00 58.73 61.94 2wdm h TYR 88 Cb 0.49 -0.19 0.00 0.00 1.54 0.00 0.00 36.73 38.58 2wdm h TYR 88 CO -0.29 0.29 -0.17 -0.07 -1.64 0.00 0.00 178.16 176.28 2wdm h LEU 89 N 0.65 -0.41 -1.56 2.82 3.38 -0.29 -2.19 115.31 117.71 2wdm h LEU 89 Ca 0.30 -0.15 0.15 0.00 0.09 0.00 0.00 57.88 58.26 2wdm h LEU 89 Cb 0.22 0.11 -0.05 0.00 0.09 0.00 0.00 40.66 41.02 2wdm h LEU 89 CO -0.20 -0.00 0.50 0.40 0.09 0.00 0.00 178.44 179.23 2wdm h ILE 90 N -0.89 0.80 -0.66 1.22 1.08 0.13 0.63 117.51 119.82 2wdm h ILE 90 Ca -0.05 -0.15 -0.03 0.00 -0.39 0.00 0.00 64.86 64.24 2wdm h ILE 90 Cb 0.53 0.33 -0.03 0.00 -3.07 0.00 0.00 36.82 34.59 2wdm h ILE 90 CO 0.08 0.08 0.29 0.03 -0.69 0.00 0.00 178.15 177.94 2wdm h ARG 91 N 0.43 0.98 0.34 2.37 3.08 -1.02 -0.65 114.38 119.90 2wdm h ARG 91 Ca 0.37 -0.16 -0.02 0.00 0.07 0.00 0.00 59.98 60.24 2wdm h ARG 91 Cb 0.83 -0.17 0.00 0.00 0.08 0.00 0.00 29.97 30.71 2wdm h ARG 91 CO -0.12 0.80 -0.16 -0.09 -1.07 0.00 0.00 179.97 179.32 2wdm h ARG 92 N 0.93 -0.44 -0.98 0.04 2.43 0.82 -2.33 114.38 114.85 2wdm h ARG 92 Ca 0.22 0.03 0.20 0.00 -0.81 0.00 0.00 59.98 59.62 2wdm h ARG 92 Cb 0.17 0.10 -0.11 0.00 -0.42 0.00 0.00 29.97 29.71 2wdm h ARG 92 CO -0.02 -0.29 0.57 1.96 -1.51 0.00 0.00 179.97 180.68 2wdm h GLN 93 N -0.46 0.66 -0.82 0.20 4.20 -0.65 0.44 115.11 118.68 2wdm h GLN 93 Ca -0.05 -0.04 0.20 0.00 0.06 0.00 0.00 58.65 58.83 2wdm h GLN 93 Cb 0.35 -0.15 -0.05 0.00 0.30 0.00 0.00 27.48 27.93 2wdm h GLN 93 CO 0.08 0.44 0.56 -0.91 -0.67 0.00 0.00 178.83 178.33 2wdm h ASN 94 N 0.68 0.22 -0.40 1.46 4.21 -0.55 0.25 115.58 121.46 2wdm h ASN 94 Ca 0.58 0.02 0.08 0.00 1.21 0.00 0.00 56.30 58.20 2wdm h ASN 94 Cb 0.96 -0.02 -0.09 0.00 -1.12 0.00 0.00 38.32 38.05 2wdm h ASN 94 CO -0.41 0.09 -0.24 1.88 -1.29 0.00 0.00 177.43 177.46 2wdm h TYR 95 N 0.23 -0.63 -0.39 1.19 0.05 -0.05 -1.37 116.97 115.99 2wdm h TYR 95 Ca 0.41 0.05 0.05 0.00 0.05 0.00 0.00 58.73 59.28 2wdm h TYR 95 Cb 1.25 0.34 -0.05 0.00 1.01 0.00 0.00 36.73 39.28 2wdm h TYR 95 CO -0.00 -0.32 -0.20 -1.91 -1.05 0.00 0.00 178.16 174.68 2wdm n GLU 96 N -5.40 -0.14 0.14 4.88 4.07 0.08 0.17 120.64 124.44 2wdm n GLU 96 Ca 0.02 0.60 0.11 0.00 -0.06 0.00 0.00 57.16 57.83 2wdm n GLU 96 Cb 0.31 -0.88 0.05 0.00 -0.06 0.00 0.00 31.44 30.86 2wdm n GLU 96 CO 0.00 0.00 0.00 0.66 -0.06 0.00 0.00 177.13 177.73 2wdm h SER 97 N 0.00 0.00 0.15 4.31 4.64 -1.58 -3.35 113.55 117.72 2wdm h SER 97 Ca 0.09 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.41 2wdm h SER 97 Cb 0.19 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.28 2wdm h SER 97 CO -0.38 0.03 0.00 0.18 -0.87 0.00 0.00 176.83 175.80 2wdm n LEU 98 N -2.83 0.17 0.00 5.97 4.77 0.45 -2.20 117.00 123.34 2wdm n LEU 98 Ca 0.01 0.57 0.00 0.00 -0.03 0.00 0.00 56.01 56.56 2wdm n LEU 98 Cb 0.56 -0.58 0.00 0.00 -2.33 0.00 0.00 43.42 41.07 2wdm n LEU 98 CO 0.38 -0.56 0.00 -1.54 -1.33 0.00 0.00 177.39 174.35 2wdm n SER 99 N -1.72 0.00 -3.00 -1.43 3.41 -1.11 -4.89 113.62 104.88 2wdm n SER 99 Ca 0.00 0.01 -0.16 0.00 -0.26 0.00 0.00 58.87 58.47 2wdm n SER 99 Cb 0.06 -0.02 -0.01 0.00 -0.26 0.00 0.00 64.21 63.98 2wdm n SER 99 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 2wdm n LYS 100 N -1.02 1.19 0.00 4.33 4.76 -1.25 -5.19 118.16 120.99 2wdm n LYS 100 Ca 0.00 -3.44 0.00 0.00 -2.87 0.00 0.00 58.31 52.00 2wdm n LYS 100 Cb 0.00 -1.61 0.00 0.00 -1.84 0.00 0.00 35.03 31.58 2wdm n LYS 100 CO 0.00 0.00 0.00 -2.13 -1.37 0.00 0.00 177.40 173.90