#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wrj s ILE 2 N 0.00 0.09 0.05 3.17 1.10 -1.26 -3.96 121.20 120.39 1wrj s ILE 2 Ca 0.00 0.22 0.05 0.00 -0.51 0.00 0.00 60.65 60.41 1wrj s ILE 2 Cb 0.00 -0.26 -0.02 0.00 0.15 0.00 0.00 42.46 42.33 1wrj s ILE 2 CO 0.00 0.17 -0.15 0.54 -2.11 0.00 0.00 174.94 173.39 1wrj s VAL 3 N 1.57 1.17 0.31 4.00 0.11 -0.27 -4.85 120.40 122.44 1wrj s VAL 3 Ca -0.02 -1.09 0.10 0.00 -2.93 0.00 0.00 61.98 58.03 1wrj s VAL 3 Cb -0.13 -1.07 -0.05 0.00 -1.53 0.00 0.00 36.38 33.61 1wrj s VAL 3 CO -0.03 -0.03 -0.02 -0.31 -3.33 0.00 0.00 175.10 171.38 1wrj s TYR 4 N -0.94 2.55 0.05 1.54 2.02 0.83 -1.35 117.35 122.06 1wrj s TYR 4 Ca 0.01 -0.35 -0.06 0.00 -0.37 0.00 0.00 57.07 56.30 1wrj s TYR 4 Cb -0.08 -1.33 -0.01 0.00 -0.40 0.00 0.00 41.96 40.14 1wrj s TYR 4 CO 0.02 0.55 0.12 0.20 -1.57 0.00 0.00 175.55 174.87 1wrj s GLY 5 N -3.67 0.17 -0.05 0.71 0.00 -0.23 -0.65 107.32 103.59 1wrj s GLY 5 Ca 0.33 -0.61 0.01 0.00 0.00 0.00 0.00 44.72 44.45 1wrj s GLY 5 CO 0.19 -0.76 -0.05 -2.27 0.00 0.00 0.00 173.10 170.22 1wrj s LEU 6 N -2.38 1.25 -0.02 0.66 2.96 -1.26 -1.70 118.68 118.19 1wrj s LEU 6 Ca -0.01 -0.15 0.06 0.00 -0.22 0.00 0.00 54.13 53.81 1wrj s LEU 6 Cb 0.01 -0.51 -0.01 0.00 0.50 0.00 0.00 46.19 46.18 1wrj s LEU 6 CO -0.07 -0.07 -0.20 -0.47 -1.32 0.00 0.00 176.35 174.23 1wrj s TYR 7 N 1.08 1.78 -0.45 5.38 5.04 0.01 -4.97 117.35 125.23 1wrj s TYR 7 Ca -0.08 -0.34 -0.15 0.00 -2.44 0.00 0.00 57.07 54.05 1wrj s TYR 7 Cb -0.14 -1.15 0.05 0.00 0.35 0.00 0.00 41.96 41.07 1wrj s TYR 7 CO -0.01 -0.04 0.36 0.15 -1.34 0.00 0.00 175.55 174.68 1wrj s LYS 8 N -0.45 2.98 0.36 4.97 1.02 -1.26 0.12 119.74 127.48 1wrj s LYS 8 Ca 0.07 -1.20 0.07 0.00 0.02 0.00 0.00 55.97 54.94 1wrj s LYS 8 Cb -0.08 -4.07 -0.02 0.00 -0.52 0.00 0.00 37.83 33.14 1wrj s LYS 8 CO -0.01 -0.92 0.35 -1.54 -0.92 0.00 0.00 175.35 172.32 1wrj s SER 9 N 2.22 5.29 0.58 2.83 1.04 -0.36 -4.99 113.70 120.30 1wrj s SER 9 Ca 0.05 -0.54 0.33 0.00 0.48 0.00 0.00 55.95 56.26 1wrj s SER 9 Cb -0.22 -0.85 1.82 0.00 0.10 0.00 0.00 66.02 66.86 1wrj s SER 9 CO 0.08 -0.47 2.21 -0.65 0.98 0.00 0.00 173.24 175.38 1wrj h PRO 10 N 1.12 0.00 -0.61 4.02 0.11 -1.97 -0.56 132.00 134.11 1wrj h PRO 10 Ca -0.43 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.68 1wrj h PRO 10 Cb 1.26 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.37 1wrj h PRO 10 CO 0.57 0.04 0.00 1.19 -0.21 0.00 0.00 178.00 179.59 1wrj n PHE 11 N -3.55 1.94 0.00 0.65 3.72 -1.26 -5.05 117.46 113.91 1wrj n PHE 11 Ca -0.02 -0.68 0.00 0.00 -0.05 0.00 0.00 57.45 56.70 1wrj n PHE 11 Cb 0.15 -0.47 0.00 0.00 -0.94 0.00 0.00 39.48 38.22 1wrj n PHE 11 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1wrj n GLY 12 N 0.67 -1.89 3.77 1.37 0.00 -0.22 -5.03 105.19 103.86 1wrj n GLY 12 Ca 0.26 -2.17 -0.35 0.00 0.00 0.00 0.00 46.02 43.77 1wrj n GLY 12 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wrj s PRO 13 N -0.55 3.18 -0.09 1.61 0.04 -1.26 -1.23 135.00 136.69 1wrj s PRO 13 Ca 0.00 1.57 -0.01 0.00 0.04 0.00 0.00 61.00 62.60 1wrj s PRO 13 Cb 0.00 -1.98 0.03 0.00 0.04 0.00 0.00 34.50 32.58 1wrj s PRO 13 CO 0.00 -0.98 -0.03 0.42 0.04 0.00 0.00 177.00 176.45 1wrj s ILE 14 N -1.90 0.65 -0.16 0.56 1.01 0.12 -1.47 121.20 120.01 1wrj s ILE 14 Ca 0.72 -0.07 -0.11 0.00 0.00 0.00 0.00 60.65 61.18 1wrj s ILE 14 Cb -0.24 -0.77 -0.05 0.00 0.01 0.00 0.00 42.46 41.42 1wrj s ILE 14 CO 0.31 0.29 0.20 -0.89 0.00 0.00 0.00 174.94 174.85 1wrj s THR 15 N 1.86 5.37 0.26 2.92 2.01 -0.09 -0.81 115.64 127.16 1wrj s THR 15 Ca 0.05 0.34 0.10 0.00 0.31 0.00 0.00 61.69 62.49 1wrj s THR 15 Cb -0.13 -3.52 -0.05 0.00 0.01 0.00 0.00 72.50 68.81 1wrj s THR 15 CO -0.07 0.46 -0.17 0.68 -0.69 0.00 0.00 174.62 174.84 1wrj s VAL 16 N 0.09 2.19 -0.27 3.82 -7.23 -0.69 -0.99 120.40 117.31 1wrj s VAL 16 Ca 0.13 -2.32 -0.24 0.00 -1.81 0.00 0.00 61.98 57.74 1wrj s VAL 16 Cb -0.12 -2.25 0.07 0.00 0.56 0.00 0.00 36.38 34.64 1wrj s VAL 16 CO 0.02 -0.44 0.72 0.00 -0.31 0.00 0.00 175.10 175.09 1wrj s ALA 17 N -2.69 -1.79 0.20 1.32 0.00 -0.46 -1.07 121.76 117.26 1wrj s ALA 17 Ca 0.28 2.07 -0.12 0.00 0.00 0.00 0.00 51.96 54.18 1wrj s ALA 17 Cb -0.03 -1.21 0.00 0.00 0.00 0.00 0.00 23.12 21.89 1wrj s ALA 17 CO 0.12 -0.34 0.41 -1.59 0.00 0.00 0.00 175.76 174.36 1wrj s LYS 18 N 0.50 1.33 0.03 0.00 -2.85 -0.46 0.28 119.74 118.57 1wrj s LYS 18 Ca -0.01 -1.10 0.00 0.00 -1.00 0.00 0.00 55.97 53.86 1wrj s LYS 18 Cb -0.05 0.44 -0.00 0.00 -2.06 0.00 0.00 37.83 36.16 1wrj s LYS 18 CO -0.01 -0.53 0.00 0.27 0.10 0.00 0.00 175.35 175.18 1wrj n ASN 19 N -0.30 1.54 0.31 0.03 0.23 -0.52 -1.11 115.26 115.45 1wrj n ASN 19 Ca -0.07 -1.14 0.21 0.00 -0.53 0.00 0.00 54.58 53.05 1wrj n ASN 19 Cb 0.63 0.04 1.10 0.00 -2.08 0.00 0.00 39.78 39.46 1wrj n ASN 19 CO 0.00 0.00 0.00 1.05 -0.93 0.00 0.00 177.26 177.38 1wrj h GLU 20 N 0.00 0.00 0.00 -3.83 9.09 -2.02 -2.84 114.58 114.98 1wrj h GLU 20 Ca -0.02 0.00 -0.07 0.00 0.05 0.00 0.00 59.36 59.31 1wrj h GLU 20 Cb 0.08 0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 27.17 1wrj h GLU 20 CO 0.04 0.00 -0.40 0.87 0.05 0.00 0.00 179.01 179.56 1wrj h LYS 21 N 0.00 0.00 0.00 1.06 6.56 -1.95 -3.51 116.57 118.73 1wrj h LYS 21 Ca 0.00 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.59 1wrj h LYS 21 Cb 0.07 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 31.73 1wrj h LYS 21 CO 0.00 0.95 0.00 0.41 -2.06 0.00 0.00 179.45 178.75 1wrj n GLY 22 N 1.56 -1.04 3.77 3.86 0.00 -1.07 -4.66 105.19 107.61 1wrj n GLY 22 Ca -0.17 -0.97 -0.40 0.00 0.00 0.00 0.00 46.02 44.49 1wrj n GLY 22 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1wrj s PHE 23 N -3.00 2.73 0.00 1.61 0.08 -0.16 -1.43 117.98 117.81 1wrj s PHE 23 Ca 0.00 1.37 0.00 0.00 0.12 0.00 0.00 56.93 58.42 1wrj s PHE 23 Cb 0.00 -3.73 0.00 0.00 -0.57 0.00 0.00 43.02 38.72 1wrj s PHE 23 CO 0.00 -2.29 0.08 1.33 -0.10 0.00 0.00 175.22 174.24 1wrj n VAL 24 N 0.04 0.00 -3.58 -0.44 0.24 0.14 -1.14 118.33 113.60 1wrj n VAL 24 Ca 0.04 -0.27 -0.14 0.00 -2.04 0.00 0.00 64.34 61.94 1wrj n VAL 24 Cb 0.43 1.14 -0.06 0.00 -1.47 0.00 0.00 33.84 33.88 1wrj n VAL 24 CO 0.00 0.00 0.00 -0.32 -2.14 0.00 0.00 176.83 174.37 1wrj s MET 25 N -0.37 0.80 -0.30 7.34 -2.45 -0.92 -4.65 119.30 118.75 1wrj s MET 25 Ca 0.00 0.46 -0.02 0.00 -1.25 0.00 0.00 55.69 54.88 1wrj s MET 25 Cb 0.00 0.38 0.18 0.00 1.25 0.00 0.00 34.83 36.65 1wrj s MET 25 CO 0.00 -0.20 0.61 -1.17 1.05 0.00 0.00 175.02 175.32 1wrj s LEU 26 N -0.56 -1.35 0.06 4.11 0.20 -0.29 -1.36 118.68 119.49 1wrj s LEU 26 Ca -0.04 0.93 -0.01 0.00 0.69 0.00 0.00 54.13 55.70 1wrj s LEU 26 Cb -0.02 2.17 -0.04 0.00 -0.43 0.00 0.00 46.19 47.87 1wrj s LEU 26 CO 0.03 -0.25 -0.01 -0.62 -0.29 0.00 0.00 176.35 175.21 1wrj s ASP 27 N 2.86 0.45 -1.22 3.68 -1.08 -0.16 -1.15 116.67 120.05 1wrj s ASP 27 Ca 0.18 -1.00 -0.12 0.00 -0.52 0.00 0.00 52.55 51.09 1wrj s ASP 27 Cb -0.15 0.22 0.18 0.00 -1.46 0.00 0.00 42.92 41.71 1wrj s ASP 27 CO -0.21 -0.62 1.54 0.49 0.52 0.00 0.00 175.17 176.89 1wrj n PHE 28 N 0.08 4.44 -3.85 -5.34 3.72 -1.26 -0.92 117.46 114.33 1wrj n PHE 28 Ca -0.13 -3.23 -0.04 0.00 -0.05 0.00 0.00 57.45 54.01 1wrj n PHE 28 Cb 0.61 -2.10 0.01 0.00 -0.94 0.00 0.00 39.48 37.07 1wrj n PHE 28 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1wrj s ASP 30 N -3.30 5.65 -0.07 0.00 -1.08 -1.26 -2.41 116.67 114.19 1wrj s ASP 30 Ca 0.20 -3.60 0.11 0.00 -0.52 0.00 0.00 52.55 48.74 1wrj s ASP 30 Cb -0.02 -1.85 0.17 0.00 -1.46 0.00 0.00 42.92 39.75 1wrj s ASP 30 CO 0.05 -0.20 1.07 0.00 0.52 0.00 0.00 175.17 176.61 1wrj s ALA 32 N -1.97 3.11 -0.33 0.00 0.00 -1.26 -5.04 121.76 116.27 1wrj s ALA 32 Ca 0.18 0.18 -0.20 0.00 0.00 0.00 0.00 51.96 52.13 1wrj s ALA 32 Cb 0.16 -3.06 -0.01 0.00 0.00 0.00 0.00 23.12 20.22 1wrj s ALA 32 CO 0.02 -0.08 0.59 -1.21 0.00 0.00 0.00 175.76 175.07 1wrj s GLU 33 N -3.76 3.76 0.60 0.00 2.02 -1.26 -4.94 118.70 115.12 1wrj s GLU 33 Ca 0.59 0.09 0.31 0.00 0.02 0.00 0.00 54.97 55.97 1wrj s GLU 33 Cb -0.10 -3.77 1.80 0.00 0.10 0.00 0.00 34.13 32.16 1wrj s GLU 33 CO 0.26 -0.63 2.18 0.00 0.02 0.00 0.00 175.26 177.09 1wrj h ARG 34 N 8.34 0.00 0.00 1.61 3.08 -1.96 -0.75 114.38 124.71 1wrj h ARG 34 Ca -0.27 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.78 1wrj h ARG 34 Cb 1.12 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.17 1wrj h ARG 34 CO 0.80 0.00 0.00 -1.13 -1.07 0.00 0.00 179.97 178.57 1wrj n SER 35 N -3.71 0.00 -0.55 7.04 3.41 -1.26 -3.29 113.62 115.26 1wrj n SER 35 Ca -0.01 -0.86 0.00 0.00 -0.26 0.00 0.00 58.87 57.74 1wrj n SER 35 Cb 0.20 0.00 -0.00 0.00 -0.26 0.00 0.00 64.21 64.15 1wrj n SER 35 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1wrj n SER 36 N -1.00 0.03 -4.71 4.04 7.64 -0.34 -5.09 113.62 114.19 1wrj n SER 36 Ca 0.20 -1.76 -0.40 0.00 1.01 0.00 0.00 58.87 57.93 1wrj n SER 36 Cb 0.09 -0.15 -0.05 0.00 -1.01 0.00 0.00 64.21 63.10 1wrj n SER 36 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 1wrj s LEU 37 N 0.00 4.29 -0.34 -3.43 2.96 -0.88 -0.12 118.68 121.16 1wrj s LEU 37 Ca 0.01 1.18 0.03 0.00 -0.22 0.00 0.00 54.13 55.13 1wrj s LEU 37 Cb 0.02 -3.11 0.19 0.00 0.50 0.00 0.00 46.19 43.79 1wrj s LEU 37 CO -0.01 -0.17 0.70 -0.62 -1.32 0.00 0.00 176.35 174.93 1wrj s ASP 38 N 0.89 -1.34 0.60 3.68 -1.08 0.18 -4.89 116.67 114.70 1wrj s ASP 38 Ca 0.37 -0.20 0.40 0.00 -0.52 0.00 0.00 52.55 52.60 1wrj s ASP 38 Cb -0.18 1.77 2.18 0.00 -1.46 0.00 0.00 42.92 45.23 1wrj s ASP 38 CO 0.17 -0.20 2.23 0.78 0.52 0.00 0.00 175.17 178.67 1wrj h ASN 39 N 7.32 0.00 0.10 -0.34 2.35 -1.95 -2.90 115.58 120.16 1wrj h ASN 39 Ca -0.00 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.75 1wrj h ASN 39 Cb 1.19 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.56 1wrj h ASN 39 CO 0.08 0.00 0.00 0.44 -1.65 0.00 0.00 177.43 176.30 1wrj h ASP 40 N 0.00 0.00 0.35 5.81 3.32 -1.96 -0.15 116.42 123.79 1wrj h ASP 40 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1wrj h ASP 40 Cb 0.01 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.56 1wrj h ASP 40 CO 0.00 0.00 -0.13 -1.22 -1.72 0.00 0.00 179.24 176.17 1wrj n TYR 41 N -2.89 0.00 -0.95 4.55 4.01 -1.10 -3.91 117.16 116.88 1wrj n TYR 41 Ca -0.02 0.00 0.06 0.00 -0.16 0.00 0.00 57.90 57.77 1wrj n TYR 41 Cb 0.09 -0.18 0.08 0.00 -0.31 0.00 0.00 39.34 39.02 1wrj n TYR 41 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1wrj n PHE 42 N -0.92 0.00 -0.09 -0.72 3.72 -0.07 -4.85 117.46 114.52 1wrj n PHE 42 Ca 0.14 -0.69 -0.08 0.00 -0.05 0.00 0.00 57.45 56.77 1wrj n PHE 42 Cb 0.29 -0.10 -0.02 0.00 -0.94 0.00 0.00 39.48 38.70 1wrj n PHE 42 CO 0.00 0.00 0.00 1.15 -0.05 0.00 0.00 176.76 177.86 1wrj h THR 43 N 1.14 0.26 -0.68 4.37 2.02 -1.66 0.15 112.91 118.50 1wrj h THR 43 Ca 0.00 0.00 -0.04 0.00 0.77 0.00 0.00 66.41 67.14 1wrj h THR 43 Cb 0.94 0.26 -0.03 0.00 -1.74 0.00 0.00 68.15 67.58 1wrj h THR 43 CO 0.00 0.00 0.28 0.44 0.37 0.00 0.00 175.52 176.61 1wrj h ASP 44 N -0.27 0.90 -0.23 4.18 5.19 -1.91 -2.05 116.42 122.23 1wrj h ASP 44 Ca 0.16 -0.12 -0.06 0.00 -0.62 0.00 0.00 57.03 56.38 1wrj h ASP 44 Cb 0.53 -0.23 -0.01 0.00 0.18 0.00 0.00 39.33 39.80 1wrj h ASP 44 CO -0.49 0.80 -0.10 0.15 -3.12 0.00 0.00 179.24 176.48 1wrj h PHE 45 N 0.97 0.54 -0.14 4.55 3.57 -1.72 -2.67 116.94 122.04 1wrj h PHE 45 Ca 0.23 -0.13 0.00 0.00 3.53 0.00 0.00 57.97 61.60 1wrj h PHE 45 Cb 0.18 -0.13 -0.01 0.00 2.79 0.00 0.00 35.95 38.78 1wrj h PHE 45 CO 0.01 0.74 0.09 0.74 -2.23 0.00 0.00 178.31 177.66 1wrj h PHE 46 N 0.18 0.18 -0.33 0.41 0.04 -0.57 -1.09 116.94 115.76 1wrj h PHE 46 Ca 0.05 0.00 -0.02 0.00 2.80 0.00 0.00 57.97 60.81 1wrj h PHE 46 Cb 0.59 -0.06 -0.01 0.00 2.20 0.00 0.00 35.95 38.66 1wrj h PHE 46 CO 0.06 0.12 0.13 -0.92 -0.60 0.00 0.00 178.31 177.10 1wrj h TYR 47 N 0.19 0.50 -0.97 -0.55 3.20 -1.07 -1.51 116.97 116.75 1wrj h TYR 47 Ca 0.05 -0.04 0.01 0.00 3.14 0.00 0.00 58.73 61.89 1wrj h TYR 47 Cb -0.01 -0.15 -0.05 0.00 1.54 0.00 0.00 36.73 38.06 1wrj h TYR 47 CO 0.00 0.47 0.63 0.87 -1.64 0.00 0.00 178.16 178.49 1wrj h LYS 48 N 0.38 1.29 -0.48 1.82 1.57 -0.91 -1.52 116.57 118.73 1wrj h LYS 48 Ca 0.11 -0.09 -0.01 0.00 -1.87 0.00 0.00 60.65 58.79 1wrj h LYS 48 Cb 0.18 -0.29 -0.02 0.00 0.08 0.00 0.00 32.23 32.18 1wrj h LYS 48 CO -0.01 0.87 0.27 -0.07 -0.57 0.00 0.00 179.45 179.94 1wrj h LEU 49 N 1.33 0.57 -0.53 2.94 3.38 -0.90 0.16 115.31 122.26 1wrj h LEU 49 Ca 0.35 -0.03 -0.02 0.00 0.09 0.00 0.00 57.88 58.27 1wrj h LEU 49 Cb -0.13 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 40.46 1wrj h LEU 49 CO -0.07 0.46 0.24 0.44 0.09 0.00 0.00 178.44 179.60 1wrj h ASP 50 N 0.66 0.70 -0.23 -0.43 3.32 -0.25 -0.47 116.42 119.72 1wrj h ASP 50 Ca 0.17 -0.14 -0.04 0.00 0.02 0.00 0.00 57.03 57.04 1wrj h ASP 50 Cb 0.00 -0.18 -0.01 0.00 0.22 0.00 0.00 39.33 39.37 1wrj h ASP 50 CO -0.03 0.65 -0.00 -0.07 -1.72 0.00 0.00 179.24 178.06 1wrj h LEU 51 N 0.71 0.40 -0.39 1.55 3.38 -1.00 -2.88 115.31 117.07 1wrj h LEU 51 Ca 0.18 -0.31 0.07 0.00 0.09 0.00 0.00 57.88 57.90 1wrj h LEU 51 Cb 0.14 -0.11 -0.06 0.00 0.09 0.00 0.00 40.66 40.72 1wrj h LEU 51 CO -0.02 0.61 0.04 0.22 0.09 0.00 0.00 178.44 179.39 1wrj h TYR 52 N 0.18 0.06 0.00 1.13 3.20 -0.45 -0.52 116.97 120.57 1wrj h TYR 52 Ca 0.07 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.96 1wrj h TYR 52 Cb 0.41 0.03 0.00 0.00 1.54 0.00 0.00 36.73 38.71 1wrj h TYR 52 CO 0.04 -0.03 0.00 1.19 -1.64 0.00 0.00 178.16 177.71 1wrj n PHE 53 N -5.14 0.00 0.20 -3.82 3.72 -0.21 -1.51 117.46 110.70 1wrj n PHE 53 Ca 0.03 0.00 0.12 0.00 -0.05 0.00 0.00 57.45 57.54 1wrj n PHE 53 Cb 0.19 -0.16 0.23 0.00 -0.94 0.00 0.00 39.48 38.81 1wrj n PHE 53 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 176.76 177.10 1wrj n GLU 54 N -1.16 2.54 -0.93 -1.08 1.02 -0.27 -4.93 120.64 115.84 1wrj n GLU 54 Ca 0.12 -2.35 0.00 0.00 -0.02 0.00 0.00 57.16 54.91 1wrj n GLU 54 Cb 0.11 -1.52 0.00 0.00 -0.02 0.00 0.00 31.44 30.01 1wrj n GLU 54 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1wrj n GLY 55 N 1.52 0.60 3.76 0.62 0.00 -0.57 -5.02 105.19 106.10 1wrj n GLY 55 Ca 0.20 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.82 1wrj n GLY 55 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1wrj s LYS 56 N -0.07 4.51 0.23 1.61 1.02 -0.78 -4.94 119.74 121.32 1wrj s LYS 56 Ca 0.00 1.09 -0.31 0.00 0.02 0.00 0.00 55.97 56.76 1wrj s LYS 56 Cb 0.00 -3.31 -0.11 0.00 -0.52 0.00 0.00 37.83 33.89 1wrj s LYS 56 CO 0.00 0.45 1.66 0.21 -0.92 0.00 0.00 175.35 176.75 1wrj s LYS 57 N -0.65 4.14 -0.06 1.68 2.20 -1.26 -4.15 119.74 121.63 1wrj s LYS 57 Ca 0.36 2.56 -0.31 0.00 -0.36 0.00 0.00 55.97 58.23 1wrj s LYS 57 Cb -0.22 -3.07 0.07 0.00 -1.51 0.00 0.00 37.83 33.10 1wrj s LYS 57 CO 0.24 -0.69 0.68 0.54 -0.36 0.00 0.00 175.35 175.76 1wrj s VAL 58 N 0.81 0.00 -0.52 4.02 0.11 -1.26 -4.96 120.40 118.60 1wrj s VAL 58 Ca 0.71 -0.00 -0.21 0.00 -2.93 0.00 0.00 61.98 59.54 1wrj s VAL 58 Cb -0.48 -1.00 0.05 0.00 -1.53 0.00 0.00 36.38 33.42 1wrj s VAL 58 CO 0.37 -0.00 0.73 -0.62 -3.33 0.00 0.00 175.10 172.25 1wrj s ASP 59 N -1.09 6.27 0.00 3.54 2.15 -1.26 -4.67 116.67 121.61 1wrj s ASP 59 Ca -0.10 -0.69 0.29 0.00 0.43 0.00 0.00 52.55 52.48 1wrj s ASP 59 Cb -0.00 -2.34 1.32 0.00 -0.30 0.00 0.00 42.92 41.59 1wrj s ASP 59 CO 0.09 -1.00 1.90 0.18 -0.17 0.00 0.00 175.17 176.18 1wrj n LEU 60 N 6.61 0.68 -4.74 -1.34 4.77 -1.26 -4.91 117.00 116.80 1wrj n LEU 60 Ca -0.03 -0.16 -0.35 0.00 -0.03 0.00 0.00 56.01 55.44 1wrj n LEU 60 Cb 0.46 -0.08 0.05 0.00 -2.33 0.00 0.00 43.42 41.52 1wrj n LEU 60 CO 0.57 0.12 0.83 0.42 -1.33 0.00 0.00 177.39 178.00 1wrj s THR 61 N -2.22 2.53 0.21 -5.08 -4.23 -1.26 -4.23 115.64 101.36 1wrj s THR 61 Ca 0.36 0.30 -0.14 0.00 -1.18 0.00 0.00 61.69 61.04 1wrj s THR 61 Cb 0.21 -3.02 0.00 0.00 1.34 0.00 0.00 72.50 71.03 1wrj s THR 61 CO 0.41 -0.10 0.45 -1.61 -0.54 0.00 0.00 174.62 173.24 1wrj s GLU 62 N -3.54 1.42 0.25 3.99 0.41 -1.26 -5.05 118.70 114.91 1wrj s GLU 62 Ca 0.76 -1.11 -0.30 0.00 -0.41 0.00 0.00 54.97 53.91 1wrj s GLU 62 Cb -0.30 0.47 -0.10 0.00 -1.78 0.00 0.00 34.13 32.42 1wrj s GLU 62 CO 0.38 -0.58 1.44 -2.14 -0.49 0.00 0.00 175.26 173.86 1wrj s PRO 63 N -3.96 4.27 0.04 0.39 0.02 -1.26 -4.92 135.00 129.58 1wrj s PRO 63 Ca 0.17 2.29 0.08 0.00 0.02 0.00 0.00 61.00 63.56 1wrj s PRO 63 Cb -0.00 -3.11 -0.03 0.00 0.02 0.00 0.00 34.50 31.38 1wrj s PRO 63 CO 0.03 -0.41 -0.23 0.08 -0.33 0.00 0.00 177.00 176.14 1wrj s VAL 64 N 0.01 1.88 -0.52 3.83 1.01 -1.26 -0.98 120.40 124.37 1wrj s VAL 64 Ca 0.59 -1.26 -0.22 0.00 0.00 0.00 0.00 61.98 61.09 1wrj s VAL 64 Cb -0.42 -1.61 0.04 0.00 0.00 0.00 0.00 36.38 34.39 1wrj s VAL 64 CO 0.43 0.30 0.81 -0.62 0.00 0.00 0.00 175.10 176.02 1wrj s ASP 65 N -1.14 6.32 0.00 3.32 -1.08 -0.29 -4.71 116.67 119.08 1wrj s ASP 65 Ca 0.09 -0.47 0.21 0.00 -0.52 0.00 0.00 52.55 51.86 1wrj s ASP 65 Cb -0.09 -2.38 0.73 0.00 -1.46 0.00 0.00 42.92 39.72 1wrj s ASP 65 CO 0.02 -1.06 1.54 0.49 0.52 0.00 0.00 175.17 176.68 1wrj n PHE 66 N 6.91 0.22 -0.28 -5.34 3.72 -1.26 -4.43 117.46 117.00 1wrj n PHE 66 Ca -0.01 -0.11 0.09 0.00 -0.05 0.00 0.00 57.45 57.37 1wrj n PHE 66 Cb 0.47 0.00 0.24 0.00 -0.94 0.00 0.00 39.48 39.25 1wrj n PHE 66 CO 0.00 0.00 0.00 -0.22 -0.05 0.00 0.00 176.76 176.49 1wrj h LYS 67 N 2.42 0.40 0.00 -1.08 1.63 -1.98 -1.70 116.57 116.25 1wrj h LYS 67 Ca 0.00 -0.02 0.00 0.00 -0.85 0.00 0.00 60.65 59.78 1wrj h LYS 67 Cb 0.53 -0.09 0.00 0.00 -0.60 0.00 0.00 32.23 32.07 1wrj h LYS 67 CO 0.00 0.27 0.00 -1.35 -3.45 0.00 0.00 179.45 174.92 1wrj h PRO 68 N 0.41 0.00 -6.13 1.90 0.11 -2.03 -3.45 132.00 122.82 1wrj h PRO 68 Ca 0.49 0.00 -0.57 0.00 0.11 0.00 0.00 66.00 66.03 1wrj h PRO 68 Cb 0.84 0.00 -0.05 0.00 0.11 0.00 0.00 31.00 31.90 1wrj h PRO 68 CO -0.48 0.00 -0.53 -0.06 -0.21 0.00 0.00 178.00 176.72 1wrj s PHE 69 N -3.84 3.28 0.79 0.65 0.08 -0.64 -5.11 117.98 113.19 1wrj s PHE 69 Ca -0.02 0.05 -0.11 0.00 0.12 0.00 0.00 56.93 56.97 1wrj s PHE 69 Cb 0.10 -1.58 0.09 0.00 -0.57 0.00 0.00 43.02 41.06 1wrj s PHE 69 CO 0.44 0.52 1.14 0.54 -0.10 0.00 0.00 175.22 177.76 1wrj s ASN 70 N -3.08 4.47 0.17 1.36 2.20 -1.26 -4.84 114.94 113.96 1wrj s ASN 70 Ca 0.32 0.64 -0.19 0.00 -0.94 0.00 0.00 52.86 52.69 1wrj s ASN 70 Cb -0.11 -1.13 0.11 0.00 -2.00 0.00 0.00 41.25 38.12 1wrj s ASN 70 CO 0.25 -1.89 1.62 -0.08 -2.94 0.00 0.00 177.10 174.06 1wrj h GLU 71 N -0.98 -0.13 -0.20 3.55 4.81 -1.99 -1.91 114.58 117.73 1wrj h GLU 71 Ca -0.45 0.01 0.04 0.00 -0.13 0.00 0.00 59.36 58.83 1wrj h GLU 71 Cb 1.32 0.03 -0.04 0.00 0.63 0.00 0.00 28.75 30.68 1wrj h GLU 71 CO 0.62 -0.09 -0.09 0.35 -0.73 0.00 0.00 179.01 179.07 1wrj h PHE 72 N -0.14 -0.21 -0.66 0.92 3.57 -2.00 -1.43 116.94 116.99 1wrj h PHE 72 Ca 0.21 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.72 1wrj h PHE 72 Cb 0.46 0.12 -0.03 0.00 2.79 0.00 0.00 35.95 39.29 1wrj h PHE 72 CO -0.47 -0.14 0.36 0.00 -2.23 0.00 0.00 178.31 175.83 1wrj h ARG 73 N -0.06 0.90 -0.77 1.11 3.08 -1.85 -1.67 114.38 115.12 1wrj h ARG 73 Ca 0.11 -0.09 -0.02 0.00 0.07 0.00 0.00 59.98 60.04 1wrj h ARG 73 Cb 0.22 -0.18 -0.04 0.00 0.08 0.00 0.00 29.97 30.05 1wrj h ARG 73 CO -0.24 0.66 0.39 0.82 -1.07 0.00 0.00 179.97 180.53 1wrj h ILE 74 N 0.91 1.24 0.25 2.04 2.04 -0.67 0.29 117.51 123.62 1wrj h ILE 74 Ca 0.23 -0.65 -0.01 0.00 1.00 0.00 0.00 64.86 65.43 1wrj h ILE 74 Cb 0.02 0.26 0.00 0.00 -0.74 0.00 0.00 36.82 36.36 1wrj h ILE 74 CO -0.04 0.28 -0.12 0.03 0.00 0.00 0.00 178.15 178.30 1wrj h ARG 75 N 1.07 -0.32 -0.04 2.37 3.08 -0.63 -0.75 114.38 119.17 1wrj h ARG 75 Ca 0.27 0.02 0.02 0.00 0.07 0.00 0.00 59.98 60.36 1wrj h ARG 75 Cb 0.09 0.07 -0.03 0.00 0.08 0.00 0.00 29.97 30.18 1wrj h ARG 75 CO -0.04 -0.13 -0.12 0.28 -1.07 0.00 0.00 179.97 178.90 1wrj h VAL 76 N -0.45 0.70 -0.89 2.04 2.07 -1.08 -1.17 116.25 117.47 1wrj h VAL 76 Ca -0.03 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.56 1wrj h VAL 76 Cb 0.34 0.70 -0.07 0.00 -1.52 0.00 0.00 31.29 30.74 1wrj h VAL 76 CO 0.06 0.00 0.55 -0.26 0.02 0.00 0.00 177.57 177.94 1wrj h PHE 77 N -0.18 1.01 -0.21 1.57 0.04 -0.34 -1.21 116.94 117.62 1wrj h PHE 77 Ca 0.05 0.03 -0.09 0.00 2.80 0.00 0.00 57.97 60.76 1wrj h PHE 77 Cb 0.25 -0.33 -0.01 0.00 2.20 0.00 0.00 35.95 38.07 1wrj h PHE 77 CO -0.19 0.49 -0.26 0.87 -0.60 0.00 0.00 178.31 178.62 1wrj h LYS 78 N 0.98 0.41 -0.29 1.51 1.57 -0.74 -1.79 116.57 118.22 1wrj h LYS 78 Ca 0.40 -0.15 -0.13 0.00 -1.87 0.00 0.00 60.65 58.90 1wrj h LYS 78 Cb 0.22 -0.03 -0.00 0.00 0.08 0.00 0.00 32.23 32.50 1wrj h LYS 78 CO -0.19 0.64 -0.32 1.49 -0.57 0.00 0.00 179.45 180.50 1wrj h GLU 79 N 0.36 0.74 0.00 3.15 4.57 -0.46 -3.05 114.58 119.89 1wrj h GLU 79 Ca 0.05 -0.40 -0.07 0.00 -1.18 0.00 0.00 59.36 57.77 1wrj h GLU 79 Cb 0.65 0.02 -0.01 0.00 -0.16 0.00 0.00 28.75 29.25 1wrj h GLU 79 CO 0.05 1.02 -0.32 0.28 -1.18 0.00 0.00 179.01 178.86 1wrj h VAL 80 N 0.49 1.15 0.00 0.32 2.07 -1.09 -1.70 116.25 117.48 1wrj h VAL 80 Ca 0.04 -1.12 0.00 0.00 0.82 0.00 0.00 66.70 66.45 1wrj h VAL 80 Cb 0.89 1.61 0.00 0.00 -1.52 0.00 0.00 31.29 32.28 1wrj h VAL 80 CO 0.08 0.31 0.00 0.23 0.02 0.00 0.00 177.57 178.21 1wrj n MET 81 N -4.05 0.01 0.00 1.57 2.81 -0.69 -2.04 117.12 114.73 1wrj n MET 81 Ca -0.02 0.33 0.12 0.00 -1.81 0.00 0.00 57.70 56.32 1wrj n MET 81 Cb 0.37 -1.52 0.25 0.00 -0.71 0.00 0.00 33.22 31.61 1wrj n MET 81 CO 0.00 0.00 0.00 0.54 1.51 0.00 0.00 175.97 178.02 1wrj n ARG 82 N -1.54 0.31 -2.61 0.03 1.74 -0.64 -4.82 116.66 109.14 1wrj n ARG 82 Ca 0.02 -0.19 -0.43 0.00 -0.77 0.00 0.00 57.85 56.48 1wrj n ARG 82 Cb 0.12 -1.50 -0.02 0.00 -1.02 0.00 0.00 32.46 30.05 1wrj n ARG 82 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 1wrj s ILE 83 N -2.82 4.21 0.98 0.55 1.01 -0.86 -5.00 121.20 119.26 1wrj s ILE 83 Ca 0.15 1.22 -0.12 0.00 0.00 0.00 0.00 60.65 61.91 1wrj s ILE 83 Cb 0.18 -4.60 0.13 0.00 0.01 0.00 0.00 42.46 38.18 1wrj s ILE 83 CO 0.65 -1.00 0.83 0.29 0.00 0.00 0.00 174.94 175.71 1wrj n LYS 84 N 7.82 -0.75 -1.75 2.79 5.02 -1.26 -4.88 118.16 125.14 1wrj n LYS 84 Ca 0.12 -0.17 -0.41 0.00 -2.02 0.00 0.00 58.31 55.83 1wrj n LYS 84 Cb 0.49 -2.15 0.01 0.00 -0.02 0.00 0.00 35.03 33.36 1wrj n LYS 84 CO 0.00 0.00 0.00 1.87 -0.52 0.00 0.00 177.40 178.75 1wrj n TRP 85 N -4.17 2.74 -1.16 2.13 -0.00 -1.26 -1.91 117.44 113.80 1wrj n TRP 85 Ca 0.08 0.46 -0.06 0.00 -0.00 0.00 0.00 57.50 57.99 1wrj n TRP 85 Cb 0.53 -2.48 -0.02 0.00 -0.00 0.00 0.00 31.31 29.34 1wrj n TRP 85 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 177.69 178.10 1wrj n GLY 86 N 0.56 0.74 3.28 5.87 0.00 -1.26 -5.00 105.19 109.38 1wrj n GLY 86 Ca 0.03 -0.25 -0.30 0.00 0.00 0.00 0.00 46.02 45.50 1wrj n GLY 86 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1wrj s GLU 87 N -2.01 2.12 0.28 1.61 2.12 -0.80 -4.77 118.70 117.25 1wrj s GLU 87 Ca 0.00 -0.88 0.10 0.00 0.36 0.00 0.00 54.97 54.55 1wrj s GLU 87 Cb 0.00 -1.98 -0.05 0.00 0.26 0.00 0.00 34.13 32.37 1wrj s GLU 87 CO 0.00 0.49 -0.03 0.14 -0.54 0.00 0.00 175.26 175.32 1wrj s VAL 88 N -0.46 3.15 -0.10 3.70 -7.23 -1.26 -4.75 120.40 113.45 1wrj s VAL 88 Ca 0.06 -2.00 -0.13 0.00 -1.81 0.00 0.00 61.98 58.10 1wrj s VAL 88 Cb -0.11 -2.75 0.03 0.00 0.56 0.00 0.00 36.38 34.12 1wrj s VAL 88 CO 0.00 -0.35 0.34 -0.13 -0.31 0.00 0.00 175.10 174.65 1wrj s ARG 89 N -3.66 0.49 0.57 4.82 1.81 -0.39 -5.03 118.95 117.56 1wrj s ARG 89 Ca 0.32 0.29 -0.07 0.00 -1.72 0.00 0.00 55.73 54.54 1wrj s ARG 89 Cb -0.05 0.23 -0.02 0.00 -0.45 0.00 0.00 34.95 34.66 1wrj s ARG 89 CO 0.19 -0.09 0.91 0.95 -0.68 0.00 0.00 175.30 176.58 1wrj s THR 90 N -0.26 4.42 0.26 0.02 -4.23 -1.25 -0.21 115.64 114.39 1wrj s THR 90 Ca -0.04 0.35 -0.03 0.00 -1.18 0.00 0.00 61.69 60.79 1wrj s THR 90 Cb -0.03 -3.73 0.27 0.00 1.34 0.00 0.00 72.50 70.35 1wrj s THR 90 CO 0.02 -0.81 1.90 1.88 -0.54 0.00 0.00 174.62 177.06 1wrj h TYR 91 N -0.10 1.22 -0.17 3.99 0.05 -1.65 -1.61 116.97 118.69 1wrj h TYR 91 Ca -0.46 0.03 0.00 0.00 0.05 0.00 0.00 58.73 58.36 1wrj h TYR 91 Cb 1.22 -0.40 -0.01 0.00 1.01 0.00 0.00 36.73 38.55 1wrj h TYR 91 CO 0.57 0.67 0.11 -0.22 -1.05 0.00 0.00 178.16 178.24 1wrj h LYS 92 N 1.23 0.23 -0.89 4.88 1.63 -1.87 0.46 116.57 122.23 1wrj h LYS 92 Ca 0.41 -0.01 -0.01 0.00 -0.85 0.00 0.00 60.65 60.19 1wrj h LYS 92 Cb 0.07 -0.05 -0.04 0.00 -0.60 0.00 0.00 32.23 31.61 1wrj h LYS 92 CO -0.14 0.15 0.52 1.96 -3.45 0.00 0.00 179.45 178.49 1wrj h GLN 93 N 0.23 1.22 -0.19 1.90 4.20 -1.80 0.35 115.11 121.01 1wrj h GLN 93 Ca 0.06 -0.12 -0.07 0.00 0.06 0.00 0.00 58.65 58.58 1wrj h GLN 93 Cb -0.02 -0.25 -0.00 0.00 0.30 0.00 0.00 27.48 27.50 1wrj h GLN 93 CO -0.01 0.86 -0.16 0.28 -0.67 0.00 0.00 178.83 179.13 1wrj h VAL 94 N 1.23 1.33 -0.98 -0.54 2.07 -0.99 -2.62 116.25 115.74 1wrj h VAL 94 Ca 0.32 -1.29 0.05 0.00 0.82 0.00 0.00 66.70 66.59 1wrj h VAL 94 Cb -0.02 1.74 -0.06 0.00 -1.52 0.00 0.00 31.29 31.43 1wrj h VAL 94 CO -0.06 0.39 0.64 0.00 0.02 0.00 0.00 177.57 178.56 1wrj h ALA 95 N 0.66 1.40 -0.73 1.67 0.00 0.37 -2.11 119.26 120.52 1wrj h ALA 95 Ca 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 1wrj h ALA 95 Cb 0.69 -0.33 -0.03 0.00 0.00 0.00 0.00 17.79 18.12 1wrj h ALA 95 CO 0.04 0.49 0.41 -0.44 0.00 0.00 0.00 179.25 179.75 1wrj h ASP 96 N 1.19 0.90 -0.50 0.00 3.32 -0.17 0.35 116.42 121.51 1wrj h ASP 96 Ca 0.40 -0.08 -0.06 0.00 0.02 0.00 0.00 57.03 57.31 1wrj h ASP 96 Cb 0.08 -0.23 -0.02 0.00 0.22 0.00 0.00 39.33 39.38 1wrj h ASP 96 CO -0.14 0.72 0.08 0.00 -1.72 0.00 0.00 179.24 178.19 1wrj h ALA 97 N 1.21 0.67 -0.17 3.45 0.00 -1.02 -2.65 119.26 120.75 1wrj h ALA 97 Ca 0.26 -0.23 0.00 0.00 0.00 0.00 0.00 54.91 54.93 1wrj h ALA 97 Cb 0.01 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.61 1wrj h ALA 97 CO -0.04 0.40 0.00 1.33 0.00 0.00 0.00 179.25 180.93 1wrj n VAL 98 N -4.41 0.22 -3.44 0.00 0.24 -0.89 -4.95 118.33 105.11 1wrj n VAL 98 Ca 0.01 -0.32 -0.19 0.00 -2.04 0.00 0.00 64.34 61.80 1wrj n VAL 98 Cb 0.25 0.26 0.06 0.00 -1.47 0.00 0.00 33.84 32.94 1wrj n VAL 98 CO 0.00 0.00 0.00 0.29 -2.14 0.00 0.00 176.83 174.98 1wrj n LYS 99 N 0.20 -3.37 -2.48 7.34 4.01 0.24 -5.01 118.16 119.08 1wrj n LYS 99 Ca 0.15 0.75 -0.05 0.00 -0.51 0.00 0.00 58.31 58.64 1wrj n LYS 99 Cb 0.28 -5.43 -0.02 0.00 -0.51 0.00 0.00 35.03 29.36 1wrj n LYS 99 CO 0.00 0.00 0.00 -2.37 -1.11 0.00 0.00 177.40 173.92 1wrj n THR 100 N -3.75 0.00 -3.63 -0.18 5.66 0.98 -5.02 114.28 108.35 1wrj n THR 100 Ca -0.16 -0.65 -0.30 0.00 -3.05 0.00 0.00 64.05 59.90 1wrj n THR 100 Cb 0.63 0.37 -0.04 0.00 -1.55 0.00 0.00 70.33 69.75 1wrj n THR 100 CO 0.00 0.00 0.00 -0.94 -3.05 0.00 0.00 175.07 171.08 1wrj s SER 101 N -1.73 6.45 0.31 1.09 1.04 -1.26 -4.21 113.70 115.40 1wrj s SER 101 Ca 0.11 0.55 0.02 0.00 0.48 0.00 0.00 55.95 57.10 1wrj s SER 101 Cb -0.00 -2.07 0.58 0.00 0.10 0.00 0.00 66.02 64.63 1wrj s SER 101 CO 0.08 -0.02 1.91 -0.65 0.98 0.00 0.00 173.24 175.54 1wrj h PRO 102 N 2.36 0.93 -0.15 4.02 0.11 -1.89 -1.20 132.00 136.18 1wrj h PRO 102 Ca -0.47 -0.06 -0.08 0.00 0.11 0.00 0.00 66.00 65.50 1wrj h PRO 102 Cb 1.18 -0.21 -0.01 0.00 0.11 0.00 0.00 31.00 32.06 1wrj h PRO 102 CO 0.70 0.62 -0.27 -0.09 -0.21 0.00 0.00 178.00 178.75 1wrj h ARG 103 N 0.96 0.28 -0.54 1.05 2.43 -1.94 -1.60 114.38 115.03 1wrj h ARG 103 Ca 0.38 -0.10 -0.11 0.00 -0.81 0.00 0.00 59.98 59.34 1wrj h ARG 103 Cb 0.25 -0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 29.76 1wrj h ARG 103 CO -0.15 0.54 -0.11 0.00 -1.51 0.00 0.00 179.97 178.74 1wrj h ALA 104 N 1.47 0.78 -0.64 2.80 0.00 -1.63 -2.26 119.26 119.77 1wrj h ALA 104 Ca 0.04 -0.35 -0.05 0.00 0.00 0.00 0.00 54.91 54.54 1wrj h ALA 104 Cb 0.62 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 18.19 1wrj h ALA 104 CO 0.04 0.67 0.20 0.28 0.00 0.00 0.00 179.25 180.45 1wrj h VAL 105 N 0.91 1.25 -0.13 0.00 2.07 -0.98 -1.36 116.25 118.00 1wrj h VAL 105 Ca 0.14 -0.84 0.02 0.00 0.82 0.00 0.00 66.70 66.84 1wrj h VAL 105 Cb 0.68 0.59 -0.02 0.00 -1.52 0.00 0.00 31.29 31.02 1wrj h VAL 105 CO 0.05 0.32 0.00 1.23 0.02 0.00 0.00 177.57 179.20 1wrj h GLY 106 N 0.92 0.13 1.48 2.17 0.00 -1.01 0.80 103.07 107.55 1wrj h GLY 106 Ca 0.21 0.01 -0.08 0.00 0.00 0.00 0.00 47.33 47.47 1wrj h GLY 106 CO -0.01 -0.02 -0.10 -0.91 0.00 0.00 0.00 176.54 175.50 1wrj h THR 107 N 0.05 1.24 0.25 4.70 1.35 -1.30 -0.40 112.91 118.81 1wrj h THR 107 Ca 0.06 -1.07 -0.01 0.00 -0.55 0.00 0.00 66.41 64.84 1wrj h THR 107 Cb 0.07 1.08 0.00 0.00 -1.73 0.00 0.00 68.15 67.57 1wrj h THR 107 CO -0.10 0.36 -0.12 0.00 -0.25 0.00 0.00 175.52 175.41 1wrj h ALA 108 N 1.31 -0.34 0.00 6.62 0.00 -0.78 -2.81 119.26 123.26 1wrj h ALA 108 Ca 0.10 -0.10 -0.04 0.00 0.00 0.00 0.00 54.91 54.88 1wrj h ALA 108 Cb 0.52 0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.44 1wrj h ALA 108 CO 0.03 -0.66 -0.18 -0.07 0.00 0.00 0.00 179.25 178.37 1wrj h LEU 109 N -0.40 0.00 -1.50 0.00 3.38 -0.60 -2.14 115.31 114.05 1wrj h LEU 109 Ca -0.03 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.94 1wrj h LEU 109 Cb 0.30 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.05 1wrj h LEU 109 CO 0.06 0.18 0.00 0.77 0.09 0.00 0.00 178.44 179.54 1wrj h SER 110 N 0.00 0.00 -0.57 -0.43 4.64 -0.80 -1.68 113.55 114.72 1wrj h SER 110 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1wrj h SER 110 Cb 0.44 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.53 1wrj h SER 110 CO 0.02 0.00 0.00 0.29 -0.87 0.00 0.00 176.83 176.27 1wrj n LYS 111 N -2.58 3.94 -2.50 4.77 4.76 -0.80 -4.90 118.16 120.85 1wrj n LYS 111 Ca -0.00 -2.92 -0.43 0.00 -2.87 0.00 0.00 58.31 52.09 1wrj n LYS 111 Cb 0.16 -1.96 -0.02 0.00 -1.84 0.00 0.00 35.03 31.36 1wrj n LYS 111 CO 0.00 0.00 0.00 1.21 -1.37 0.00 0.00 177.40 177.24 1wrj s ASN 112 N -1.01 7.00 0.09 4.39 2.47 -0.63 -4.89 114.94 122.35 1wrj s ASN 112 Ca 0.50 1.61 0.24 0.00 0.42 0.00 0.00 52.86 55.62 1wrj s ASN 112 Cb 0.35 -2.54 0.25 0.00 -1.45 0.00 0.00 41.25 37.85 1wrj s ASN 112 CO 0.20 -0.72 1.22 0.59 -3.72 0.00 0.00 177.10 174.66 1wrj n ASN 113 N 6.43 0.65 -4.08 -4.21 3.02 -1.26 -4.59 115.26 111.22 1wrj n ASN 113 Ca 0.13 -0.02 -0.35 0.00 -0.03 0.00 0.00 54.58 54.31 1wrj n ASN 113 Cb 0.45 0.40 -0.07 0.00 -0.61 0.00 0.00 39.78 39.95 1wrj n ASN 113 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 1wrj s VAL 114 N -3.17 4.16 -1.61 2.41 1.01 -1.26 -1.13 120.40 120.81 1wrj s VAL 114 Ca 0.06 -3.94 0.00 0.00 0.00 0.00 0.00 61.98 58.09 1wrj s VAL 114 Cb 0.14 -3.60 0.00 0.00 0.00 0.00 0.00 36.38 32.92 1wrj s VAL 114 CO 0.75 -1.08 0.19 0.18 0.00 0.00 0.00 175.10 175.14 1wrj n LEU 115 N 2.26 0.00 0.00 3.92 4.77 -0.30 -2.57 117.00 125.08 1wrj n LEU 115 Ca 0.21 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.19 1wrj n LEU 115 Cb 0.37 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.46 1wrj n LEU 115 CO 0.35 0.00 0.00 0.18 -1.33 0.00 0.00 177.39 176.59 1wrj n LEU 116 N -0.63 0.00 -0.35 2.23 4.77 -1.26 -4.75 117.00 117.00 1wrj n LEU 116 Ca 0.00 0.00 0.07 0.00 -0.03 0.00 0.00 56.01 56.05 1wrj n LEU 116 Cb 0.00 0.00 0.24 0.00 -2.33 0.00 0.00 43.42 41.33 1wrj n LEU 116 CO 0.00 0.00 1.22 0.40 -1.33 0.00 0.00 177.39 177.68 1wrj h ILE 117 N 0.00 0.89 -3.51 -0.08 2.04 -1.73 -2.67 117.51 112.44 1wrj h ILE 117 Ca 0.00 -0.33 -0.69 0.00 1.00 0.00 0.00 64.86 64.85 1wrj h ILE 117 Cb 0.00 -0.14 -0.36 0.00 -0.74 0.00 0.00 36.82 35.58 1wrj h ILE 117 CO 0.00 0.17 -0.46 -0.63 0.00 0.00 0.00 178.15 177.23 1wrj s ILE 118 N -5.96 3.40 -0.37 -0.67 1.01 -1.06 -4.19 121.20 113.36 1wrj s ILE 118 Ca -0.12 -2.76 -0.06 0.00 0.00 0.00 0.00 60.65 57.71 1wrj s ILE 118 Cb 0.22 -3.27 -0.06 0.00 0.01 0.00 0.00 42.46 39.37 1wrj s ILE 118 CO 0.81 -0.81 1.49 -0.81 0.00 0.00 0.00 174.94 175.62 1wrj n PRO 119 N 3.74 0.82 0.14 2.79 -0.04 -1.01 -4.59 135.00 136.85 1wrj n PRO 119 Ca 0.05 -0.96 0.11 0.00 -0.04 0.00 0.00 63.50 62.66 1wrj n PRO 119 Cb 0.38 -2.26 0.53 0.00 -0.04 0.00 0.00 33.50 32.12 1wrj n PRO 119 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1wrj h HIS 121 N 0.00 0.00 -0.01 0.00 2.07 -1.88 -2.79 115.15 112.54 1wrj h HIS 121 Ca 0.00 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.52 1wrj h HIS 121 Cb 0.18 0.00 0.00 0.00 2.57 0.00 0.00 27.41 30.16 1wrj h HIS 121 CO 0.00 0.00 -0.13 0.54 -3.07 0.00 0.00 177.93 175.27 1wrj n ARG 122 N -2.55 0.81 -3.43 5.12 1.74 -0.38 -4.66 116.66 113.31 1wrj n ARG 122 Ca 0.03 -0.34 -0.43 0.00 -0.77 0.00 0.00 57.85 56.34 1wrj n ARG 122 Cb 0.33 -1.49 -0.10 0.00 -1.02 0.00 0.00 32.46 30.18 1wrj n ARG 122 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1wrj s VAL 123 N -2.43 5.22 0.46 1.55 1.01 -1.06 -1.26 120.40 123.89 1wrj s VAL 123 Ca 0.29 -0.50 0.06 0.00 0.00 0.00 0.00 61.98 61.83 1wrj s VAL 123 Cb 0.20 -3.93 -0.02 0.00 0.00 0.00 0.00 36.38 32.63 1wrj s VAL 123 CO 0.47 -0.29 0.21 0.27 0.00 0.00 0.00 175.10 175.76 1wrj s ILE 124 N 1.81 1.98 0.85 2.22 -4.36 0.71 -4.86 121.20 119.56 1wrj s ILE 124 Ca 0.07 -1.69 -0.08 0.00 -0.26 0.00 0.00 60.65 58.69 1wrj s ILE 124 Cb -0.18 -2.66 0.17 0.00 1.25 0.00 0.00 42.46 41.04 1wrj s ILE 124 CO 0.11 0.00 1.17 -0.83 0.24 0.00 0.00 174.94 175.63 1wrj s GLY 125 N -4.00 1.78 0.25 6.27 0.00 -0.64 -1.68 107.32 109.30 1wrj s GLY 125 Ca 0.34 -1.53 0.22 0.00 0.00 0.00 0.00 44.72 43.75 1wrj s GLY 125 CO 0.19 -0.84 1.16 0.83 0.00 0.00 0.00 173.10 174.45 1wrj h GLU 126 N -1.11 0.00 0.00 2.90 5.08 -1.98 -3.37 114.58 116.10 1wrj h GLU 126 Ca -0.40 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.96 1wrj h GLU 126 Cb 1.25 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.50 1wrj h GLU 126 CO 0.37 0.02 -0.28 0.36 -1.00 0.00 0.00 179.01 178.49 1wrj n LYS 127 N -2.79 0.53 -3.77 2.33 2.85 -1.26 -5.09 118.16 110.96 1wrj n LYS 127 Ca 0.00 -1.45 -0.03 0.00 -1.05 0.00 0.00 58.31 55.78 1wrj n LYS 127 Cb 0.56 -0.82 0.02 0.00 -0.65 0.00 0.00 35.03 34.14 1wrj n LYS 127 CO 0.00 0.00 0.00 -1.13 -0.05 0.00 0.00 177.40 176.22 1wrj n SER 128 N -0.46 -1.65 0.19 -5.58 3.41 -1.26 -5.04 113.62 103.24 1wrj n SER 128 Ca 0.05 -1.86 0.12 0.00 -0.26 0.00 0.00 58.87 56.91 1wrj n SER 128 Cb 0.64 2.69 0.13 0.00 -0.26 0.00 0.00 64.21 67.41 1wrj n SER 128 CO 0.00 0.00 0.00 -0.07 -0.16 0.00 0.00 175.04 174.81 1wrj h LEU 129 N 0.00 0.00 0.00 1.04 3.38 -1.95 -1.70 115.31 116.07 1wrj h LEU 129 Ca -0.26 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.71 1wrj h LEU 129 Cb 1.15 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.90 1wrj h LEU 129 CO 0.35 0.01 0.00 0.61 0.09 0.00 0.00 178.44 179.50 1wrj n GLY 130 N 1.12 -1.45 3.92 0.83 0.00 -1.26 -3.55 105.19 104.80 1wrj n GLY 130 Ca 0.03 -1.58 -0.29 0.00 0.00 0.00 0.00 46.02 44.18 1wrj n GLY 130 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1wrj s GLY 131 N -3.88 1.70 -0.26 -0.02 0.00 -1.26 -4.77 107.32 98.83 1wrj s GLY 131 Ca 0.00 -0.97 -0.22 0.00 0.00 0.00 0.00 44.72 43.53 1wrj s GLY 131 CO 0.00 -0.32 0.68 -0.47 0.00 0.00 0.00 173.10 172.99 1wrj s TYR 132 N -3.76 -0.79 0.54 1.90 5.04 -1.26 -4.94 117.35 114.08 1wrj s TYR 132 Ca 0.69 1.86 0.30 0.00 -2.44 0.00 0.00 57.07 57.48 1wrj s TYR 132 Cb -0.07 0.31 1.46 0.00 0.35 0.00 0.00 41.96 44.01 1wrj s TYR 132 CO 0.51 -0.38 1.92 0.66 -1.34 0.00 0.00 175.55 176.92 1wrj h SER 133 N 5.39 0.00 -0.41 4.32 4.64 -1.90 -0.93 113.55 124.65 1wrj h SER 133 Ca -0.29 0.00 -0.15 0.00 -0.47 0.00 0.00 61.79 60.88 1wrj h SER 133 Cb 1.17 0.00 -0.09 0.00 -0.31 0.00 0.00 62.40 63.17 1wrj h SER 133 CO 0.09 0.00 0.05 0.54 -0.87 0.00 0.00 176.83 176.64 1wrj n ARG 134 N -4.30 2.42 0.00 4.77 5.12 -1.26 -5.07 116.66 118.35 1wrj n ARG 134 Ca 0.16 -3.04 0.00 0.00 -1.93 0.00 0.00 57.85 53.03 1wrj n ARG 134 Cb 0.85 -1.90 0.00 0.00 -1.16 0.00 0.00 32.46 30.26 1wrj n ARG 134 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1wrj n GLY 135 N -0.83 0.33 0.25 -0.13 0.00 -0.36 -4.45 105.19 100.00 1wrj n GLY 135 Ca 0.32 -1.46 0.09 0.00 0.00 0.00 0.00 46.02 44.97 1wrj n GLY 135 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 173.32 173.08 1wrj h VAL 136 N 0.00 0.90 0.14 1.61 3.04 -1.86 -2.42 116.25 117.67 1wrj h VAL 136 Ca 0.00 -0.46 -0.01 0.00 -1.01 0.00 0.00 66.70 65.23 1wrj h VAL 136 Cb 0.00 1.26 0.00 0.00 -2.01 0.00 0.00 31.29 30.54 1wrj h VAL 136 CO 0.00 0.12 -0.07 -0.08 -1.01 0.00 0.00 177.57 176.53 1wrj h GLU 137 N 0.00 -0.19 -0.37 4.17 4.81 -1.96 0.46 114.58 121.50 1wrj h GLU 137 Ca -0.00 0.01 0.02 0.00 -0.13 0.00 0.00 59.36 59.26 1wrj h GLU 137 Cb 0.25 0.04 -0.03 0.00 0.63 0.00 0.00 28.75 29.64 1wrj h GLU 137 CO 0.02 0.08 0.20 1.25 -0.73 0.00 0.00 179.01 179.82 1wrj h LEU 138 N -0.44 0.31 -0.47 1.64 5.85 -1.72 -0.49 115.31 119.98 1wrj h LEU 138 Ca -0.02 0.01 0.09 0.00 0.84 0.00 0.00 57.88 58.80 1wrj h LEU 138 Cb 0.35 -0.05 -0.07 0.00 0.37 0.00 0.00 40.66 41.25 1wrj h LEU 138 CO 0.03 0.23 0.03 0.50 -0.34 0.00 0.00 178.44 178.88 1wrj h LYS 139 N 0.41 0.14 -0.82 1.25 3.64 -1.30 0.82 116.57 120.71 1wrj h LYS 139 Ca 0.15 -0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.52 1wrj h LYS 139 Cb 0.04 -0.03 -0.04 0.00 -0.41 0.00 0.00 32.23 31.79 1wrj h LYS 139 CO -0.09 0.09 0.49 -0.09 -2.27 0.00 0.00 179.45 177.58 1wrj h ARG 140 N 0.14 1.12 -0.58 1.90 2.43 -0.33 -2.11 114.38 116.96 1wrj h ARG 140 Ca 0.24 -0.10 -0.09 0.00 -0.81 0.00 0.00 59.98 59.21 1wrj h ARG 140 Cb 0.35 -0.23 -0.02 0.00 -0.42 0.00 0.00 29.97 29.64 1wrj h ARG 140 CO -0.37 0.79 -0.00 0.87 -1.51 0.00 0.00 179.97 179.75 1wrj h LYS 141 N 1.13 1.00 -0.59 0.20 1.57 0.13 -1.36 116.57 118.65 1wrj h LYS 141 Ca 0.29 -0.31 -0.03 0.00 -1.87 0.00 0.00 60.65 58.74 1wrj h LYS 141 Cb -0.04 -0.10 -0.03 0.00 0.08 0.00 0.00 32.23 32.15 1wrj h LYS 141 CO -0.05 0.98 0.27 -0.07 -0.57 0.00 0.00 179.45 180.01 1wrj h LEU 142 N 0.92 0.79 -0.54 2.94 3.38 -0.52 -0.99 115.31 121.28 1wrj h LEU 142 Ca 0.17 -0.14 -0.07 0.00 0.09 0.00 0.00 57.88 57.92 1wrj h LEU 142 Cb 0.54 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.06 1wrj h LEU 142 CO 0.03 0.71 0.05 -0.07 0.09 0.00 0.00 178.44 179.25 1wrj h LEU 143 N 0.81 0.89 -0.98 1.67 3.38 -1.20 -2.13 115.31 117.74 1wrj h LEU 143 Ca 0.20 -0.28 0.01 0.00 0.09 0.00 0.00 57.88 57.90 1wrj h LEU 143 Cb 0.15 -0.24 -0.05 0.00 0.09 0.00 0.00 40.66 40.61 1wrj h LEU 143 CO -0.02 0.94 0.65 -0.33 0.09 0.00 0.00 178.44 179.77 1wrj h GLU 144 N 0.80 1.29 0.00 1.13 5.08 -0.99 -0.29 114.58 121.60 1wrj h GLU 144 Ca 0.16 -0.08 -0.02 0.00 -1.00 0.00 0.00 59.36 58.42 1wrj h GLU 144 Cb 0.46 -0.29 -0.00 0.00 0.50 0.00 0.00 28.75 29.41 1wrj h GLU 144 CO 0.02 0.86 -0.08 1.25 -1.00 0.00 0.00 179.01 180.05 1wrj h LEU 145 N 1.33 0.00 -1.37 1.33 5.85 -0.73 -0.38 115.31 121.34 1wrj h LEU 145 Ca 0.36 0.00 0.00 0.00 0.84 0.00 0.00 57.88 59.08 1wrj h LEU 145 Cb -0.15 0.00 0.00 0.00 0.37 0.00 0.00 40.66 40.88 1wrj h LEU 145 CO -0.08 0.08 0.00 -0.62 -0.34 0.00 0.00 178.44 177.48 1wrj n GLU 146 N -4.44 1.94 -0.95 1.25 1.02 -0.22 -4.58 120.64 114.65 1wrj n GLU 146 Ca -0.03 -1.19 0.00 0.00 -0.02 0.00 0.00 57.16 55.92 1wrj n GLU 146 Cb 0.16 -1.37 0.00 0.00 -0.02 0.00 0.00 31.44 30.21 1wrj n GLU 146 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1wrj n GLY 147 N 0.85 0.63 3.71 0.62 0.00 -0.15 -4.12 105.19 106.73 1wrj n GLY 147 Ca 0.11 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.71 1wrj n GLY 147 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1wrj s ILE 148 N -2.45 4.87 -0.82 -0.61 1.01 -0.58 -4.99 121.20 117.62 1wrj s ILE 148 Ca 0.00 2.02 -0.17 0.00 0.00 0.00 0.00 60.65 62.50 1wrj s ILE 148 Cb 0.00 -4.30 0.15 0.00 0.01 0.00 0.00 42.46 38.32 1wrj s ILE 148 CO 0.00 0.14 0.91 -0.62 0.00 0.00 0.00 174.94 175.37 1wrj s ASP 149 N 1.01 6.57 0.00 3.58 -1.08 -1.26 -4.00 116.67 121.49 1wrj s ASP 149 Ca 0.51 -2.12 0.00 0.00 -0.52 0.00 0.00 52.55 50.42 1wrj s ASP 149 Cb -0.20 -2.31 0.00 0.00 -1.46 0.00 0.00 42.92 38.94 1wrj s ASP 149 CO 0.26 -0.91 0.13 0.52 0.52 0.00 0.00 175.17 175.68