#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wrj s LEU 2 N 0.00 0.70 0.00 4.03 2.96 -1.26 -5.09 118.68 120.02 2wrj s LEU 2 Ca 0.00 0.06 0.00 0.00 -0.22 0.00 0.00 54.13 53.97 2wrj s LEU 2 Cb 0.00 1.43 0.00 0.00 0.50 0.00 0.00 46.19 48.12 2wrj s LEU 2 CO 0.00 -0.52 0.00 1.15 -1.32 0.00 0.00 176.35 175.66 2wrj n MET 3 N 1.01 0.00 -1.42 1.98 0.00 -1.26 -4.86 117.12 112.57 2wrj n MET 3 Ca -0.20 0.00 -0.35 0.00 0.00 0.00 0.00 57.70 57.15 2wrj n MET 3 Cb 0.57 0.00 0.10 0.00 0.00 0.00 0.00 33.22 33.89 2wrj n MET 3 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 175.97 174.72 2wrj s PRO 4 N -2.00 2.09 -0.23 3.17 0.04 -1.26 -4.93 135.00 131.88 2wrj s PRO 4 Ca 0.00 1.86 -0.01 0.00 0.04 0.00 0.00 61.00 62.89 2wrj s PRO 4 Cb 0.00 -1.82 -0.19 0.00 0.04 0.00 0.00 34.50 32.53 2wrj s PRO 4 CO 0.00 -1.89 -0.10 0.54 0.04 0.00 0.00 177.00 175.59 2wrj n ARG 5 N -2.66 0.67 -4.63 4.56 1.74 -1.26 -4.99 116.66 110.09 2wrj n ARG 5 Ca 0.14 0.18 -0.29 0.00 -0.77 0.00 0.00 57.85 57.12 2wrj n ARG 5 Cb 0.50 -1.56 -0.09 0.00 -1.02 0.00 0.00 32.46 30.28 2wrj n ARG 5 CO 0.00 0.00 0.00 1.03 -1.52 0.00 0.00 177.63 177.14 2wrj s ARG 6 N -2.53 2.01 -0.28 5.56 0.52 -1.26 -5.17 118.95 117.80 2wrj s ARG 6 Ca -0.32 -2.22 -0.25 0.00 -0.52 0.00 0.00 55.73 52.41 2wrj s ARG 6 Cb 0.09 -1.22 0.14 0.00 0.52 0.00 0.00 34.95 34.47 2wrj s ARG 6 CO 0.63 -0.31 1.13 -1.64 0.02 0.00 0.00 175.30 175.13 2wrj s MET 7 N -3.80 0.40 0.13 3.54 -1.94 -1.26 -5.03 119.30 111.33 2wrj s MET 7 Ca 0.20 0.46 -0.00 0.00 -1.71 0.00 0.00 55.69 54.64 2wrj s MET 7 Cb 0.04 0.20 -0.12 0.00 2.01 0.00 0.00 34.83 36.96 2wrj s MET 7 CO 0.11 -0.05 1.29 0.87 -0.01 0.00 0.00 175.02 177.22 2wrj h LYS 8 N 3.88 0.24 -4.12 2.03 1.57 -2.02 -3.43 116.57 114.72 2wrj h LYS 8 Ca -0.27 -0.30 -0.48 0.00 -1.87 0.00 0.00 60.65 57.72 2wrj h LYS 8 Cb 1.18 0.10 -0.36 0.00 0.08 0.00 0.00 32.23 33.23 2wrj h LYS 8 CO 0.13 1.06 -0.79 0.71 -0.57 0.00 0.00 179.45 179.99 2wrj s TYR 9 N -3.01 1.14 0.33 -1.35 1.51 -1.26 -5.01 117.35 109.69 2wrj s TYR 9 Ca -0.03 -0.46 0.08 0.00 -1.01 0.00 0.00 57.07 55.64 2wrj s TYR 9 Cb 0.09 -0.98 0.56 0.00 -0.11 0.00 0.00 41.96 41.52 2wrj s TYR 9 CO 0.85 -0.36 1.77 -0.09 -1.11 0.00 0.00 175.55 176.61 2wrj h ARG 10 N 7.78 0.23 -5.95 -0.62 2.43 -2.01 -3.43 114.38 112.80 2wrj h ARG 10 Ca -0.29 -0.09 -0.56 0.00 -0.81 0.00 0.00 59.98 58.22 2wrj h ARG 10 Cb 1.14 -0.01 -0.26 0.00 -0.42 0.00 0.00 29.97 30.42 2wrj h ARG 10 CO 0.40 0.53 -0.84 0.15 -1.51 0.00 0.00 179.97 178.71 2wrj s LYS 11 N -4.32 1.36 0.02 0.20 1.02 -1.26 -4.85 119.74 111.91 2wrj s LYS 11 Ca -0.05 -0.87 -0.06 0.00 0.02 0.00 0.00 55.97 55.01 2wrj s LYS 11 Cb 0.14 -1.43 -0.01 0.00 -0.52 0.00 0.00 37.83 36.01 2wrj s LYS 11 CO 0.76 0.37 0.12 1.14 -0.92 0.00 0.00 175.35 176.81 2wrj s GLN 12 N -1.04 0.54 0.73 1.68 -2.07 -1.26 -5.07 119.66 113.17 2wrj s GLN 12 Ca 0.07 -0.60 -0.14 0.00 -1.82 0.00 0.00 55.36 52.87 2wrj s GLN 12 Cb -0.08 0.22 0.04 0.00 -1.09 0.00 0.00 33.01 32.09 2wrj s GLN 12 CO 0.01 -0.13 1.16 -0.65 -1.32 0.00 0.00 175.29 174.35 2wrj s GLN 13 N -2.06 2.24 0.01 9.60 -0.21 -1.26 -4.89 119.66 123.09 2wrj s GLN 13 Ca -0.09 1.55 -0.06 0.00 0.02 0.00 0.00 55.36 56.78 2wrj s GLN 13 Cb -0.04 -1.87 -0.03 0.00 1.00 0.00 0.00 33.01 32.07 2wrj s GLN 13 CO -0.02 -1.72 1.08 0.00 -2.12 0.00 0.00 175.29 172.52 2wrj h ARG 14 N -0.45 -0.17 0.00 2.91 -0.00 -2.02 -3.50 114.38 111.15 2wrj h ARG 14 Ca -0.46 0.01 0.00 0.00 -0.50 0.00 0.00 59.98 59.03 2wrj h ARG 14 Cb 1.27 0.04 0.00 0.00 0.00 0.00 0.00 29.97 31.28 2wrj h ARG 14 CO 0.50 -0.12 0.00 0.41 0.00 0.00 0.00 179.97 180.77 2wrj n GLY 15 N -1.09 -1.04 3.07 0.04 0.00 -1.26 -4.98 105.19 99.92 2wrj n GLY 15 Ca -0.02 -1.63 -0.17 0.00 0.00 0.00 0.00 46.02 44.20 2wrj n GLY 15 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 2wrj s ARG 16 N -1.12 0.70 -0.09 1.61 3.52 -1.26 -5.13 118.95 117.18 2wrj s ARG 16 Ca 0.00 -0.57 -0.23 0.00 -0.13 0.00 0.00 55.73 54.80 2wrj s ARG 16 Cb 0.00 -0.64 -0.03 0.00 -1.56 0.00 0.00 34.95 32.72 2wrj s ARG 16 CO 0.00 0.16 0.71 -0.51 -0.81 0.00 0.00 175.30 174.85 2wrj s LEU 17 N -0.88 4.28 0.00 -0.88 1.43 -1.26 -5.07 118.68 116.30 2wrj s LEU 17 Ca -0.01 1.15 0.01 0.00 -1.03 0.00 0.00 54.13 54.25 2wrj s LEU 17 Cb -0.06 -3.08 0.01 0.00 0.03 0.00 0.00 46.19 43.08 2wrj s LEU 17 CO 0.00 -0.16 0.07 0.29 0.23 0.00 0.00 176.35 176.78 2wrj n LYS 18 N 4.07 1.39 0.00 1.70 4.76 -1.26 -5.08 118.16 123.74 2wrj n LYS 18 Ca -0.01 -1.26 0.00 0.00 -2.87 0.00 0.00 58.31 54.17 2wrj n LYS 18 Cb 0.51 0.24 0.00 0.00 -1.84 0.00 0.00 35.03 33.94 2wrj n LYS 18 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 2wrj n GLY 19 N 2.76 -1.08 7.00 0.72 0.00 -1.26 -4.79 105.19 108.55 2wrj n GLY 19 Ca -0.04 -1.42 0.00 0.00 0.00 0.00 0.00 46.02 44.56 2wrj n GLY 19 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wrj n ALA 20 N -3.00 0.00 0.00 4.61 0.00 -1.26 -4.81 120.51 116.05 2wrj n ALA 20 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 2wrj n ALA 20 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 2wrj n ALA 20 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 2wrj n THR 21 N 0.00 0.00 0.00 0.00 -1.04 -1.26 -3.78 114.28 108.19 2wrj n THR 21 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.01 2wrj n THR 21 Cb 0.00 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.51 2wrj n THR 21 CO 0.00 0.00 0.00 1.17 -0.64 0.00 0.00 175.07 175.60 2wrj n LYS 22 N -0.18 0.00 -3.07 -2.82 3.00 -1.26 -4.85 118.16 108.98 2wrj n LYS 22 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.31 2wrj n LYS 22 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.03 2wrj n LYS 22 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 2wrj n GLY 23 N 0.00 -1.25 4.07 3.14 0.00 -1.26 -5.04 105.19 104.85 2wrj n GLY 23 Ca 0.00 -0.84 -0.28 0.00 0.00 0.00 0.00 46.02 44.90 2wrj n GLY 23 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2wrj n GLY 24 N -0.00 -0.22 0.65 -0.02 0.00 -1.26 -4.76 105.19 99.58 2wrj n GLY 24 Ca 0.00 0.17 0.06 0.00 0.00 0.00 0.00 46.02 46.25 2wrj n GLY 24 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 2wrj n ASP 25 N -2.93 2.70 -4.28 1.61 5.75 -1.26 -0.32 116.55 117.82 2wrj n ASP 25 Ca -0.31 -1.83 -0.15 0.00 -0.01 0.00 0.00 54.79 52.49 2wrj n ASP 25 Cb 0.69 -0.17 -0.10 0.00 -1.03 0.00 0.00 41.12 40.51 2wrj n ASP 25 CO 0.00 0.00 0.00 -0.72 -0.11 0.00 0.00 177.20 176.37 2wrj s TYR 26 N -1.02 1.39 0.00 2.11 -0.85 -1.26 -4.78 117.35 112.94 2wrj s TYR 26 Ca 0.22 -0.81 0.00 0.00 -0.52 0.00 0.00 57.07 55.96 2wrj s TYR 26 Cb 0.13 -0.75 0.00 0.00 0.38 0.00 0.00 41.96 41.72 2wrj s TYR 26 CO 0.17 0.05 0.00 0.28 -1.52 0.00 0.00 175.55 174.53 2wrj n VAL 27 N -0.29 0.00 0.00 -3.49 0.31 -1.26 -4.87 118.33 108.73 2wrj n VAL 27 Ca -0.08 0.14 0.00 0.00 -0.01 0.00 0.00 64.34 64.38 2wrj n VAL 27 Cb 0.62 -1.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.55 2wrj n VAL 27 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2wrj n ALA 28 N -3.00 0.00 -1.49 3.52 0.00 -1.26 -4.83 120.51 113.45 2wrj n ALA 28 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 2wrj n ALA 28 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 2wrj n ALA 28 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 2wrj n PHE 29 N -1.97 0.00 0.00 0.00 3.01 -1.26 -5.13 117.46 112.11 2wrj n PHE 29 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.46 2wrj n PHE 29 Cb 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.47 2wrj n PHE 29 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 2wrj n GLY 30 N 3.35 -2.70 0.02 1.37 0.00 -1.26 -4.98 105.19 100.98 2wrj n GLY 30 Ca 0.00 -1.14 -0.02 0.00 0.00 0.00 0.00 46.02 44.86 2wrj n GLY 30 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2wrj n ASP 31 N 0.00 4.10 -4.18 1.61 8.00 0.13 -4.89 116.55 121.31 2wrj n ASP 31 Ca 0.00 -0.01 -0.21 0.00 0.71 0.00 0.00 54.79 55.28 2wrj n ASP 31 Cb 0.00 0.41 -0.13 0.00 -0.02 0.00 0.00 41.12 41.38 2wrj n ASP 31 CO 0.00 0.00 0.00 -0.31 -0.39 0.00 0.00 177.20 176.50 2wrj s TYR 32 N -2.08 1.39 0.19 1.24 1.51 -0.96 -4.25 117.35 114.40 2wrj s TYR 32 Ca -0.03 -0.39 -0.01 0.00 -1.01 0.00 0.00 57.07 55.64 2wrj s TYR 32 Cb 0.01 -0.81 -0.04 0.00 -0.11 0.00 0.00 41.96 41.01 2wrj s TYR 32 CO 0.12 0.07 0.12 0.20 -1.11 0.00 0.00 175.55 174.95 2wrj s GLY 33 N -1.36 1.40 -0.10 0.71 0.00 -0.59 -0.74 107.32 106.64 2wrj s GLY 33 Ca 0.02 -1.68 0.03 0.00 0.00 0.00 0.00 44.72 43.10 2wrj s GLY 33 CO 0.02 -1.41 -0.20 -2.27 0.00 0.00 0.00 173.10 169.24 2wrj s LEU 34 N -3.16 1.94 0.13 0.66 2.96 -0.22 -1.01 118.68 119.99 2wrj s LEU 34 Ca 0.37 -0.49 0.08 0.00 -0.22 0.00 0.00 54.13 53.87 2wrj s LEU 34 Cb 0.07 -1.24 -0.04 0.00 0.50 0.00 0.00 46.19 45.48 2wrj s LEU 34 CO 0.11 0.10 -0.18 0.54 -1.32 0.00 0.00 176.35 175.60 2wrj s VAL 35 N 0.55 1.63 0.15 1.68 0.11 0.77 -1.29 120.40 124.01 2wrj s VAL 35 Ca -0.15 -1.72 -0.30 0.00 -2.93 0.00 0.00 61.98 56.88 2wrj s VAL 35 Cb -0.17 -1.64 -0.07 0.00 -1.53 0.00 0.00 36.38 32.98 2wrj s VAL 35 CO 0.05 -0.26 0.96 0.00 -3.33 0.00 0.00 175.10 172.53 2wrj s ALA 36 N -1.76 3.28 -0.22 1.54 0.00 -0.93 -0.99 121.76 122.67 2wrj s ALA 36 Ca 0.10 0.60 0.06 0.00 0.00 0.00 0.00 51.96 52.72 2wrj s ALA 36 Cb -0.07 -3.26 -0.17 0.00 0.00 0.00 0.00 23.12 19.61 2wrj s ALA 36 CO 0.05 0.03 -0.13 1.28 0.00 0.00 0.00 175.76 176.99 2wrj n LEU 37 N 2.40 2.13 -4.61 0.00 4.77 -0.27 -1.06 117.00 120.36 2wrj n LEU 37 Ca 0.01 -0.09 -0.30 0.00 -0.03 0.00 0.00 56.01 55.60 2wrj n LEU 37 Cb 0.48 -0.45 -0.09 0.00 -2.33 0.00 0.00 43.42 41.03 2wrj n LEU 37 CO 0.51 0.76 -0.39 -1.61 -1.33 0.00 0.00 177.39 175.33 2wrj s GLU 38 N -2.46 2.29 0.50 3.23 2.02 -1.25 -4.53 118.70 118.49 2wrj s GLU 38 Ca -0.25 -0.94 -0.17 0.00 0.02 0.00 0.00 54.97 53.63 2wrj s GLU 38 Cb 0.07 -2.39 -0.08 0.00 0.10 0.00 0.00 34.13 31.83 2wrj s GLU 38 CO 0.59 0.53 0.98 -1.25 0.02 0.00 0.00 175.26 176.13 2wrj s PRO 39 N -2.16 4.00 0.00 0.39 0.04 -1.26 -4.32 135.00 131.69 2wrj s PRO 39 Ca 0.22 0.98 0.00 0.00 0.04 0.00 0.00 61.00 62.25 2wrj s PRO 39 Cb -0.11 -2.15 0.00 0.00 0.04 0.00 0.00 34.50 32.28 2wrj s PRO 39 CO 0.14 -0.22 0.00 0.00 0.04 0.00 0.00 177.00 176.96 2wrj n ALA 40 N -1.40 0.00 -4.05 8.56 0.00 0.24 -4.99 120.51 118.87 2wrj n ALA 40 Ca 0.07 0.00 -0.32 0.00 0.00 0.00 0.00 53.44 53.19 2wrj n ALA 40 Cb 0.54 0.00 -0.15 0.00 0.00 0.00 0.00 19.45 19.84 2wrj n ALA 40 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.50 175.92 2wrj s TRP 41 N -3.12 3.28 -0.17 0.00 0.51 -1.26 -1.74 118.94 116.44 2wrj s TRP 41 Ca 0.00 -2.39 -0.16 0.00 -2.12 0.00 0.00 56.10 51.43 2wrj s TRP 41 Cb 0.00 -2.05 -0.04 0.00 -0.81 0.00 0.00 33.47 30.56 2wrj s TRP 41 CO 0.00 -0.88 0.40 0.42 -0.51 0.00 0.00 176.95 176.38 2wrj s ILE 42 N 1.09 5.22 0.79 2.03 1.09 -1.00 -4.89 121.20 125.53 2wrj s ILE 42 Ca -0.06 0.75 -0.11 0.00 -1.10 0.00 0.00 60.65 60.13 2wrj s ILE 42 Cb -0.20 -3.73 0.06 0.00 -1.06 0.00 0.00 42.46 37.53 2wrj s ILE 42 CO -0.06 0.31 1.10 0.42 -0.10 0.00 0.00 174.94 176.61 2wrj s THR 43 N 0.90 3.09 0.11 2.92 -4.23 -1.26 -0.90 115.64 116.27 2wrj s THR 43 Ca 0.21 0.35 -0.17 0.00 -1.18 0.00 0.00 61.69 60.90 2wrj s THR 43 Cb -0.14 -3.14 -0.04 0.00 1.34 0.00 0.00 72.50 70.52 2wrj s THR 43 CO 0.08 -0.46 1.60 0.00 -0.54 0.00 0.00 174.62 175.29 2wrj h ALA 44 N -1.03 0.45 -0.16 3.99 0.00 -1.75 -2.52 119.26 118.25 2wrj h ALA 44 Ca -0.47 -0.19 0.04 0.00 0.00 0.00 0.00 54.91 54.29 2wrj h ALA 44 Cb 1.27 -0.13 -0.05 0.00 0.00 0.00 0.00 17.79 18.88 2wrj h ALA 44 CO 0.60 0.14 -0.14 -0.56 0.00 0.00 0.00 179.25 179.29 2wrj h GLN 45 N 0.40 -0.14 -0.56 0.00 -0.00 -1.93 0.18 115.11 113.05 2wrj h GLN 45 Ca 0.10 0.01 0.11 0.00 -0.00 0.00 0.00 58.65 58.88 2wrj h GLN 45 Cb 0.33 0.03 -0.11 0.00 -0.00 0.00 0.00 27.48 27.74 2wrj h GLN 45 CO 0.00 -0.10 -0.20 1.96 -0.00 0.00 0.00 178.83 180.50 2wrj h GLN 46 N -0.15 -0.06 0.14 0.06 4.20 -1.88 0.72 115.11 118.13 2wrj h GLN 46 Ca 0.10 0.00 -0.00 0.00 0.06 0.00 0.00 58.65 58.81 2wrj h GLN 46 Cb 0.30 0.01 -0.00 0.00 0.30 0.00 0.00 27.48 28.09 2wrj h GLN 46 CO -0.25 -0.04 -0.11 0.82 -0.67 0.00 0.00 178.83 178.58 2wrj h ILE 47 N -0.07 0.00 -0.80 2.54 2.04 -0.84 -2.43 117.51 117.96 2wrj h ILE 47 Ca 0.26 0.00 0.16 0.00 1.00 0.00 0.00 64.86 66.28 2wrj h ILE 47 Cb 0.47 0.00 -0.15 0.00 -0.74 0.00 0.00 36.82 36.40 2wrj h ILE 47 CO -0.61 0.00 -0.21 -0.08 0.00 0.00 0.00 178.15 177.25 2wrj h GLU 48 N -0.24 -0.01 -1.03 2.37 4.57 -0.10 0.36 114.58 120.50 2wrj h GLU 48 Ca -0.02 0.00 0.26 0.00 -1.18 0.00 0.00 59.36 58.42 2wrj h GLU 48 Cb 0.20 0.00 -0.11 0.00 -0.16 0.00 0.00 28.75 28.68 2wrj h GLU 48 CO 0.00 -0.01 0.64 0.00 -1.18 0.00 0.00 179.01 178.46 2wrj h ALA 49 N 1.76 2.03 0.02 2.92 0.00 0.57 -0.54 119.26 126.01 2wrj h ALA 49 Ca 0.38 0.09 -0.00 0.00 0.00 0.00 0.00 54.91 55.38 2wrj h ALA 49 Cb 0.59 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.41 2wrj h ALA 49 CO -0.83 -0.47 -0.01 0.00 0.00 0.00 0.00 179.25 177.94 2wrj h ALA 50 N 1.67 -0.17 -0.72 0.00 0.00 0.12 -3.00 119.26 117.17 2wrj h ALA 50 Ca 0.63 -0.00 0.23 0.00 0.00 0.00 0.00 54.91 55.76 2wrj h ALA 50 Cb 1.39 0.01 -0.13 0.00 0.00 0.00 0.00 17.79 19.06 2wrj h ALA 50 CO -0.39 -0.17 0.13 -2.13 0.00 0.00 0.00 179.25 176.70 2wrj n ARG 51 N -2.28 -0.05 0.00 0.00 0.63 -0.12 0.90 116.66 115.73 2wrj n ARG 51 Ca -0.00 1.05 0.00 0.00 -0.92 0.00 0.00 57.85 57.98 2wrj n ARG 51 Cb 0.01 -1.73 0.00 0.00 0.45 0.00 0.00 32.46 31.18 2wrj n ARG 51 CO 0.00 0.00 0.00 0.28 -2.51 0.00 0.00 177.63 175.40 2wrj n VAL 52 N -4.87 0.00 -0.23 5.15 0.31 -0.23 -1.52 118.33 116.94 2wrj n VAL 52 Ca 0.20 0.92 0.30 0.00 -0.01 0.00 0.00 64.34 65.75 2wrj n VAL 52 Cb 0.67 -1.81 0.53 0.00 -0.91 0.00 0.00 33.84 32.32 2wrj n VAL 52 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2wrj h ALA 53 N -2.00 2.96 0.28 3.52 0.00 -1.02 1.13 119.26 124.13 2wrj h ALA 53 Ca 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 2wrj h ALA 53 Cb 0.00 0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.87 2wrj h ALA 53 CO 0.00 -1.68 -0.15 1.98 0.00 0.00 0.00 179.25 179.40 2wrj h MET 54 N 0.00 -0.38 0.13 0.00 -1.53 0.73 -1.51 114.93 112.37 2wrj h MET 54 Ca 0.50 0.03 0.01 0.00 -3.44 0.00 0.00 59.70 56.80 2wrj h MET 54 Cb 2.76 0.09 -0.03 0.00 -0.55 0.00 0.00 31.60 33.87 2wrj h MET 54 CO -0.01 -0.26 -0.24 -0.24 0.14 0.00 0.00 176.91 176.31 2wrj h VAL 55 N -0.40 0.47 -0.79 -5.77 3.04 0.22 -2.99 116.25 110.03 2wrj h VAL 55 Ca -0.04 0.00 0.08 0.00 -1.01 0.00 0.00 66.70 65.73 2wrj h VAL 55 Cb 0.31 0.47 -0.10 0.00 -2.01 0.00 0.00 31.29 29.96 2wrj h VAL 55 CO 0.05 0.00 -0.45 0.54 -1.01 0.00 0.00 177.57 176.71 2wrj n ARG 56 N -5.36 -0.33 -0.34 4.17 5.12 0.10 -0.14 116.66 119.88 2wrj n ARG 56 Ca -0.07 1.20 0.20 0.00 -1.93 0.00 0.00 57.85 57.25 2wrj n ARG 56 Cb 0.27 -1.76 0.43 0.00 -1.16 0.00 0.00 32.46 30.24 2wrj n ARG 56 CO 0.00 0.00 0.00 1.25 -1.93 0.00 0.00 177.63 176.95 2wrj h HIS 57 N 0.00 0.92 -2.15 -1.55 2.76 -1.11 -2.86 115.15 111.17 2wrj h HIS 57 Ca 0.14 0.03 -0.60 0.00 -2.20 0.00 0.00 60.37 57.75 2wrj h HIS 57 Cb 0.34 -0.26 -0.41 0.00 1.55 0.00 0.00 27.41 28.63 2wrj h HIS 57 CO -0.80 0.02 -0.57 1.97 -1.30 0.00 0.00 177.93 177.24 2wrj n PHE 58 N -4.86 3.89 -1.02 5.26 1.16 0.80 -5.07 117.46 117.62 2wrj n PHE 58 Ca 0.28 -3.77 -0.40 0.00 -1.87 0.00 0.00 57.45 51.69 2wrj n PHE 58 Cb 0.83 -0.45 -0.06 0.00 -1.61 0.00 0.00 39.48 38.19 2wrj n PHE 58 CO 0.00 0.00 0.00 2.89 -1.87 0.00 0.00 176.76 177.78 2wrj n ARG 59 N -0.29 0.00 -1.97 3.97 1.85 -1.08 -0.68 116.66 118.46 2wrj n ARG 59 Ca 0.33 0.00 -0.08 0.00 -1.00 0.00 0.00 57.85 57.10 2wrj n ARG 59 Cb 0.43 -0.95 -0.01 0.00 -1.05 0.00 0.00 32.46 30.88 2wrj n ARG 59 CO 0.00 0.00 0.00 0.54 -0.01 0.00 0.00 177.63 178.16 2wrj n ARG 60 N 1.67 -0.65 -1.52 2.89 1.74 -1.26 -5.04 116.66 114.50 2wrj n ARG 60 Ca 0.16 0.48 -0.14 0.00 -0.77 0.00 0.00 57.85 57.59 2wrj n ARG 60 Cb 0.01 -4.43 0.08 0.00 -1.02 0.00 0.00 32.46 27.10 2wrj n ARG 60 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2wrj n GLY 61 N -1.20 0.14 0.00 -0.13 0.00 0.14 -5.10 105.19 99.04 2wrj n GLY 61 Ca -0.10 -1.91 0.00 0.00 0.00 0.00 0.00 46.02 44.01 2wrj n GLY 61 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2wrj n GLY 62 N 0.61 -2.48 3.60 -0.02 0.00 -1.19 -4.98 105.19 100.73 2wrj n GLY 62 Ca 0.09 -0.76 -0.34 0.00 0.00 0.00 0.00 46.02 45.01 2wrj n GLY 62 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 2wrj s LYS 63 N 0.00 3.05 -0.08 1.61 2.20 -0.96 -4.99 119.74 120.57 2wrj s LYS 63 Ca 0.00 -0.49 -0.01 0.00 -0.36 0.00 0.00 55.97 55.11 2wrj s LYS 63 Cb 0.00 -2.74 -0.03 0.00 -1.51 0.00 0.00 37.83 33.55 2wrj s LYS 63 CO 0.00 0.58 -0.03 0.42 -0.36 0.00 0.00 175.35 175.95 2wrj s ILE 64 N -0.56 3.99 -0.20 5.43 1.01 -1.26 -1.70 121.20 127.91 2wrj s ILE 64 Ca 0.09 -0.37 -0.00 0.00 0.00 0.00 0.00 60.65 60.37 2wrj s ILE 64 Cb -0.12 -2.66 0.02 0.00 0.01 0.00 0.00 42.46 39.71 2wrj s ILE 64 CO 0.02 0.59 -0.15 -0.36 0.00 0.00 0.00 174.94 175.04 2wrj s PHE 65 N -0.72 2.87 -0.55 3.97 2.99 -0.26 -5.01 117.98 121.28 2wrj s PHE 65 Ca 0.11 -1.54 -0.21 0.00 0.00 0.00 0.00 56.93 55.29 2wrj s PHE 65 Cb -0.11 -1.97 0.06 0.00 0.00 0.00 0.00 43.02 40.99 2wrj s PHE 65 CO 0.02 -0.75 0.79 0.96 -0.00 0.00 0.00 175.22 176.24 2wrj s ILE 66 N 1.32 4.61 -2.16 0.64 -4.36 -1.26 -2.31 121.20 117.69 2wrj s ILE 66 Ca 0.04 -0.21 0.28 0.00 -0.26 0.00 0.00 60.65 60.50 2wrj s ILE 66 Cb -0.14 -4.45 0.73 0.00 1.25 0.00 0.00 42.46 39.85 2wrj s ILE 66 CO -0.10 -1.03 1.99 0.54 0.24 0.00 0.00 174.94 176.58 2wrj n ARG 67 N 6.87 1.23 -4.36 0.37 1.74 0.08 -4.84 116.66 117.76 2wrj n ARG 67 Ca -0.03 -0.34 -0.27 0.00 -0.77 0.00 0.00 57.85 56.44 2wrj n ARG 67 Cb 0.46 -1.46 -0.11 0.00 -1.02 0.00 0.00 32.46 30.33 2wrj n ARG 67 CO 0.00 0.00 0.00 0.96 -1.52 0.00 0.00 177.63 177.07 2wrj s ILE 68 N -1.99 2.77 -0.14 0.55 -4.36 -1.21 -4.92 121.20 111.89 2wrj s ILE 68 Ca 0.42 -1.86 -0.04 0.00 -0.26 0.00 0.00 60.65 58.91 2wrj s ILE 68 Cb 0.20 -2.35 0.06 0.00 1.25 0.00 0.00 42.46 41.62 2wrj s ILE 68 CO 0.33 -0.12 0.15 0.12 0.24 0.00 0.00 174.94 175.67 2wrj s PHE 69 N -1.70 -0.09 0.63 1.37 5.36 -1.26 -5.12 117.98 117.17 2wrj s PHE 69 Ca 0.23 0.20 -0.19 0.00 -0.96 0.00 0.00 56.93 56.22 2wrj s PHE 69 Cb -0.08 -0.43 -0.02 0.00 -0.34 0.00 0.00 43.02 42.15 2wrj s PHE 69 CO 0.13 -0.44 1.30 -1.25 -1.46 0.00 0.00 175.22 173.49 2wrj s PRO 70 N 2.25 2.66 0.00 10.12 0.04 -1.26 -4.71 135.00 144.10 2wrj s PRO 70 Ca 0.04 2.07 0.00 0.00 0.04 0.00 0.00 61.00 63.15 2wrj s PRO 70 Cb -0.14 -1.90 0.00 0.00 0.04 0.00 0.00 34.50 32.50 2wrj s PRO 70 CO -0.08 -1.52 0.02 -0.40 0.04 0.00 0.00 177.00 175.06 2wrj n ASP 71 N -1.77 0.00 -4.33 6.66 5.75 -0.78 -4.45 116.55 117.63 2wrj n ASP 71 Ca 0.15 -0.18 -0.39 0.00 -0.01 0.00 0.00 54.79 54.36 2wrj n ASP 71 Cb 0.48 0.00 -0.12 0.00 -1.03 0.00 0.00 41.12 40.45 2wrj n ASP 71 CO 0.00 0.00 0.00 -0.75 -0.11 0.00 0.00 177.20 176.34 2wrj s LYS 72 N 0.00 2.75 0.05 0.11 2.20 -0.52 -4.95 119.74 119.38 2wrj s LYS 72 Ca 0.00 -1.11 -0.35 0.00 -0.36 0.00 0.00 55.97 54.15 2wrj s LYS 72 Cb 0.00 -3.58 -0.14 0.00 -1.51 0.00 0.00 37.83 32.60 2wrj s LYS 72 CO 0.00 -0.67 1.64 -2.30 -0.36 0.00 0.00 175.35 173.66 2wrj n PRO 73 N 4.90 1.96 -3.41 4.03 -0.02 -1.26 -2.30 135.00 138.90 2wrj n PRO 73 Ca -0.12 0.71 -0.40 0.00 -2.02 0.00 0.00 63.50 61.67 2wrj n PRO 73 Cb 0.45 -2.48 -0.09 0.00 -0.02 0.00 0.00 33.50 31.36 2wrj n PRO 73 CO 0.00 0.00 0.00 -0.47 1.98 0.00 0.00 175.50 177.01 2wrj s TYR 74 N 1.90 3.23 0.47 6.00 5.04 -0.79 -4.68 117.35 128.51 2wrj s TYR 74 Ca 0.85 0.22 0.02 0.00 -2.44 0.00 0.00 57.07 55.72 2wrj s TYR 74 Cb -0.75 -2.60 0.01 0.00 0.35 0.00 0.00 41.96 38.97 2wrj s TYR 74 CO 0.45 -0.30 0.68 0.99 -1.34 0.00 0.00 175.55 176.02 2wrj s THR 75 N 2.04 3.36 -0.30 4.34 2.01 -1.26 -0.16 115.64 125.67 2wrj s THR 75 Ca 0.13 -0.68 -0.18 0.00 0.31 0.00 0.00 61.69 61.28 2wrj s THR 75 Cb -0.16 -3.23 0.20 0.00 0.01 0.00 0.00 72.50 69.32 2wrj s THR 75 CO 0.11 -0.14 1.26 -0.75 -0.69 0.00 0.00 174.62 174.40 2wrj s LYS 76 N -4.57 0.06 0.54 4.92 2.47 -0.84 -4.77 119.74 117.55 2wrj s LYS 76 Ca 0.52 0.14 -0.17 0.00 -1.56 0.00 0.00 55.97 54.90 2wrj s LYS 76 Cb -0.10 0.06 -0.06 0.00 -1.46 0.00 0.00 37.83 36.27 2wrj s LYS 76 CO 0.37 -0.02 1.02 0.15 0.16 0.00 0.00 175.35 177.02 2wrj s LYS 77 N 1.75 3.70 1.14 4.03 1.02 -1.26 -3.15 119.74 126.97 2wrj s LYS 77 Ca -0.02 1.08 -0.18 0.00 0.02 0.00 0.00 55.97 56.87 2wrj s LYS 77 Cb -0.02 -2.09 0.14 0.00 -0.52 0.00 0.00 37.83 35.34 2wrj s LYS 77 CO -0.14 -0.48 0.15 -2.30 -0.92 0.00 0.00 175.35 171.66 2wrj n PRO 78 N -1.69 -1.79 -2.78 -1.68 -0.02 -1.26 -4.96 135.00 120.84 2wrj n PRO 78 Ca 0.08 -0.50 -0.31 0.00 -2.02 0.00 0.00 63.50 60.74 2wrj n PRO 78 Cb 0.53 -1.77 -0.03 0.00 -0.02 0.00 0.00 33.50 32.21 2wrj n PRO 78 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 2wrj s LEU 79 N -2.21 3.80 -1.08 2.45 0.20 -1.26 -4.30 118.68 116.28 2wrj s LEU 79 Ca 0.58 1.25 -0.17 0.00 0.69 0.00 0.00 54.13 56.48 2wrj s LEU 79 Cb -0.14 -4.13 -0.01 0.00 -0.43 0.00 0.00 46.19 41.47 2wrj s LEU 79 CO 0.66 -0.43 0.79 -0.62 -0.29 0.00 0.00 176.35 176.47 2wrj n GLU 80 N -1.28 -1.35 -3.75 1.98 1.02 -1.26 -5.01 120.64 110.99 2wrj n GLU 80 Ca 0.03 0.60 -0.13 0.00 -0.02 0.00 0.00 57.16 57.64 2wrj n GLU 80 Cb 0.54 -4.31 -0.10 0.00 -0.02 0.00 0.00 31.44 27.54 2wrj n GLU 80 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 2wrj s VAL 81 N -3.39 0.01 0.97 2.62 0.11 -1.26 -5.17 120.40 114.29 2wrj s VAL 81 Ca 0.41 -0.09 -0.16 0.00 -2.93 0.00 0.00 61.98 59.22 2wrj s VAL 81 Cb -0.14 -0.54 0.19 0.00 -1.53 0.00 0.00 36.38 34.37 2wrj s VAL 81 CO 0.84 -0.05 1.26 -0.13 -3.33 0.00 0.00 175.10 173.69 2wrj s ARG 82 N -0.11 0.63 1.18 1.54 0.52 -1.26 -4.99 118.95 116.46 2wrj s ARG 82 Ca -0.03 -0.23 -0.16 0.00 -0.52 0.00 0.00 55.73 54.79 2wrj s ARG 82 Cb -0.03 -1.83 0.28 0.00 0.52 0.00 0.00 34.95 33.89 2wrj s ARG 82 CO 0.01 -2.45 1.04 -1.64 0.02 0.00 0.00 175.30 172.29 2wrj s MET 83 N -5.73 -1.05 2.55 3.54 -1.94 -1.26 -4.86 119.30 110.54 2wrj s MET 83 Ca 0.71 0.39 0.00 0.00 -1.71 0.00 0.00 55.69 55.07 2wrj s MET 83 Cb -0.07 -1.58 0.00 0.00 2.01 0.00 0.00 34.83 35.20 2wrj s MET 83 CO 0.53 -3.70 0.00 0.41 -0.01 0.00 0.00 175.02 172.25 2wrj n GLY 84 N -0.03 -0.82 2.39 -0.03 0.00 -1.26 -4.96 105.19 100.49 2wrj n GLY 84 Ca 0.07 -1.18 -0.20 0.00 0.00 0.00 0.00 46.02 44.72 2wrj n GLY 84 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2wrj n LYS 85 N 0.00 -1.54 0.00 1.61 4.76 -1.26 -4.67 118.16 117.06 2wrj n LYS 85 Ca 0.00 0.98 0.00 0.00 -2.87 0.00 0.00 58.31 56.42 2wrj n LYS 85 Cb 0.00 -5.54 0.00 0.00 -1.84 0.00 0.00 35.03 27.65 2wrj n LYS 85 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 2wrj n GLY 86 N -0.97 -0.71 0.00 0.72 0.00 -1.26 -4.97 105.19 98.00 2wrj n GLY 86 Ca -0.23 -1.54 0.00 0.00 0.00 0.00 0.00 46.02 44.25 2wrj n GLY 86 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 2wrj n LYS 87 N 0.00 3.51 -4.51 1.61 4.81 -1.26 -5.14 118.16 117.19 2wrj n LYS 87 Ca 0.00 0.00 -0.24 0.00 -0.87 0.00 0.00 58.31 57.20 2wrj n LYS 87 Cb 0.00 0.00 -0.11 0.00 0.02 0.00 0.00 35.03 34.94 2wrj n LYS 87 CO 0.00 0.00 0.00 0.20 1.17 0.00 0.00 177.40 178.77 2wrj s GLY 88 N -0.24 2.17 0.64 3.14 0.00 -1.26 -4.88 107.32 106.88 2wrj s GLY 88 Ca 0.00 -2.11 -0.06 0.00 0.00 0.00 0.00 44.72 42.55 2wrj s GLY 88 CO 0.00 -1.93 0.95 -1.31 0.00 0.00 0.00 173.10 170.80 2wrj s ASN 89 N -3.56 5.26 0.45 1.64 -0.87 -1.19 -4.66 114.94 112.01 2wrj s ASN 89 Ca 0.34 0.60 -0.21 0.00 -1.57 0.00 0.00 52.86 52.01 2wrj s ASN 89 Cb 0.07 -1.44 -0.09 0.00 -0.02 0.00 0.00 41.25 39.77 2wrj s ASN 89 CO 0.16 -1.29 1.01 -0.69 -2.57 0.00 0.00 177.10 173.71 2wrj s VAL 90 N -3.10 3.96 -0.02 1.60 1.01 -1.26 -1.99 120.40 120.60 2wrj s VAL 90 Ca 0.57 1.29 -0.07 0.00 0.00 0.00 0.00 61.98 63.77 2wrj s VAL 90 Cb -0.11 -3.56 -0.03 0.00 0.00 0.00 0.00 36.38 32.68 2wrj s VAL 90 CO 0.45 -0.19 -0.14 -0.62 0.00 0.00 0.00 175.10 174.59 2wrj n GLU 91 N -0.63 0.22 0.00 2.72 -0.58 0.78 -4.89 120.64 118.26 2wrj n GLU 91 Ca 0.07 0.09 0.00 0.00 -0.42 0.00 0.00 57.16 56.90 2wrj n GLU 91 Cb 0.52 -0.88 0.00 0.00 -0.57 0.00 0.00 31.44 30.52 2wrj n GLU 91 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 2wrj n GLY 92 N 2.64 4.32 3.15 0.62 0.00 -1.24 -5.02 105.19 109.65 2wrj n GLY 92 Ca -0.07 -0.74 -0.08 0.00 0.00 0.00 0.00 46.02 45.12 2wrj n GLY 92 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2wrj s TYR 93 N -0.04 0.56 0.06 1.61 1.51 -1.26 -1.89 117.35 117.90 2wrj s TYR 93 Ca 0.00 -1.02 -0.07 0.00 -1.01 0.00 0.00 57.07 54.97 2wrj s TYR 93 Cb 0.00 -0.34 -0.01 0.00 -0.11 0.00 0.00 41.96 41.51 2wrj s TYR 93 CO 0.00 -0.48 0.14 0.14 -1.11 0.00 0.00 175.55 174.24 2wrj s VAL 94 N -3.96 0.14 -0.15 0.71 -7.23 -0.97 -2.06 120.40 106.88 2wrj s VAL 94 Ca 0.13 -1.18 -0.00 0.00 -1.81 0.00 0.00 61.98 59.12 2wrj s VAL 94 Cb 0.07 -1.19 -0.01 0.00 0.56 0.00 0.00 36.38 35.82 2wrj s VAL 94 CO -0.06 -0.65 -0.14 0.00 -0.31 0.00 0.00 175.10 173.94 2wrj s ALA 95 N -3.35 2.54 -0.58 1.32 0.00 -0.08 -1.44 121.76 120.18 2wrj s ALA 95 Ca 0.01 -1.00 -0.27 0.00 0.00 0.00 0.00 51.96 50.70 2wrj s ALA 95 Cb 0.03 -1.24 0.00 0.00 0.00 0.00 0.00 23.12 21.92 2wrj s ALA 95 CO -0.08 0.04 1.53 0.08 0.00 0.00 0.00 175.76 177.34 2wrj s VAL 96 N 0.69 3.65 -0.15 0.00 1.01 -1.26 -2.38 120.40 121.97 2wrj s VAL 96 Ca -0.07 0.51 -0.08 0.00 0.00 0.00 0.00 61.98 62.34 2wrj s VAL 96 Cb -0.16 -4.32 -0.04 0.00 0.00 0.00 0.00 36.38 31.86 2wrj s VAL 96 CO 0.02 -1.14 0.14 -0.69 0.00 0.00 0.00 175.10 173.43 2wrj s VAL 97 N 6.80 5.47 0.20 2.92 1.01 -0.71 -5.01 120.40 131.08 2wrj s VAL 97 Ca 0.56 0.20 0.08 0.00 0.00 0.00 0.00 61.98 62.82 2wrj s VAL 97 Cb -0.12 -3.42 -0.05 0.00 0.00 0.00 0.00 36.38 32.80 2wrj s VAL 97 CO 0.23 0.56 -0.15 -0.54 0.00 0.00 0.00 175.10 175.20 2wrj s LYS 98 N -0.55 1.33 0.21 2.72 1.02 -1.26 -0.59 119.74 122.61 2wrj s LYS 98 Ca 0.13 -1.57 -0.32 0.00 0.02 0.00 0.00 55.97 54.23 2wrj s LYS 98 Cb -0.12 -1.15 -0.14 0.00 -0.52 0.00 0.00 37.83 35.91 2wrj s LYS 98 CO 0.02 0.20 1.46 -2.30 -0.92 0.00 0.00 175.35 173.81 2wrj n PRO 99 N -0.30 2.07 -0.06 -1.68 -0.02 -1.25 -2.44 135.00 131.33 2wrj n PRO 99 Ca -0.09 0.74 0.00 0.00 -2.02 0.00 0.00 63.50 62.13 2wrj n PRO 99 Cb 0.60 -2.44 0.00 0.00 -0.02 0.00 0.00 33.50 31.64 2wrj n PRO 99 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2wrj n GLY 100 N 2.56 0.55 3.70 -1.23 0.00 -0.22 -4.27 105.19 106.27 2wrj n GLY 100 Ca 0.13 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.77 2wrj n GLY 100 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 2wrj s ARG 101 N -0.94 4.32 -0.55 1.61 6.06 -1.02 -3.99 118.95 124.43 2wrj s ARG 101 Ca 0.00 0.55 -0.28 0.00 -2.50 0.00 0.00 55.73 53.50 2wrj s ARG 101 Cb 0.00 -3.48 0.03 0.00 0.06 0.00 0.00 34.95 31.56 2wrj s ARG 101 CO 0.00 0.03 1.24 0.08 -2.50 0.00 0.00 175.30 174.15 2wrj s VAL 102 N 1.00 3.99 -0.09 7.11 1.01 0.57 -2.20 120.40 131.79 2wrj s VAL 102 Ca 0.28 0.90 -0.20 0.00 0.00 0.00 0.00 61.98 62.96 2wrj s VAL 102 Cb -0.16 -4.63 -0.17 0.00 0.00 0.00 0.00 36.38 31.42 2wrj s VAL 102 CO 0.12 -1.24 0.69 0.24 0.00 0.00 0.00 175.10 174.90 2wrj h MET 103 N 9.85 -0.08 -4.69 2.72 0.00 -1.51 -3.42 114.93 117.80 2wrj h MET 103 Ca -0.25 0.01 -0.31 0.00 0.00 0.00 0.00 59.70 59.15 2wrj h MET 103 Cb 1.07 0.02 -0.15 0.00 0.00 0.00 0.00 31.60 32.54 2wrj h MET 103 CO 1.17 0.48 -0.59 -0.06 0.00 0.00 0.00 176.91 177.92 2wrj s PHE 104 N -2.66 1.34 -0.28 -0.22 0.40 -1.21 -0.74 117.98 114.61 2wrj s PHE 104 Ca -0.13 -1.42 -0.25 0.00 -0.60 0.00 0.00 56.93 54.53 2wrj s PHE 104 Cb -0.01 -0.64 0.11 0.00 0.51 0.00 0.00 43.02 42.99 2wrj s PHE 104 CO 0.47 -0.65 0.94 -1.83 0.70 0.00 0.00 175.22 174.84 2wrj s GLU 105 N -3.99 0.60 0.12 0.44 -1.05 -0.98 -1.06 118.70 112.79 2wrj s GLU 105 Ca 0.39 0.72 0.03 0.00 -0.15 0.00 0.00 54.97 55.97 2wrj s GLU 105 Cb 0.06 0.29 -0.04 0.00 -0.44 0.00 0.00 34.13 34.00 2wrj s GLU 105 CO 0.16 -0.07 0.13 0.14 0.95 0.00 0.00 175.26 176.57 2wrj s VAL 106 N 0.30 4.68 -0.02 1.83 -7.23 0.08 -1.11 120.40 118.93 2wrj s VAL 106 Ca 0.02 -0.84 0.01 0.00 -1.81 0.00 0.00 61.98 59.36 2wrj s VAL 106 Cb -0.05 -3.32 0.01 0.00 0.56 0.00 0.00 36.38 33.58 2wrj s VAL 106 CO -0.04 0.02 -0.02 0.00 -0.31 0.00 0.00 175.10 174.74 2wrj s ALA 107 N -1.57 0.32 -0.26 1.32 0.00 -0.69 0.22 121.76 121.09 2wrj s ALA 107 Ca 0.31 -0.02 -0.01 0.00 0.00 0.00 0.00 51.96 52.24 2wrj s ALA 107 Cb -0.11 -0.19 0.00 0.00 0.00 0.00 0.00 23.12 22.82 2wrj s ALA 107 CO 0.24 0.01 0.25 0.41 0.00 0.00 0.00 175.76 176.67 2wrj n GLY 108 N 3.49 -0.67 3.52 0.00 0.00 -1.26 -2.26 105.19 108.01 2wrj n GLY 108 Ca -0.19 0.08 -0.10 0.00 0.00 0.00 0.00 46.02 45.81 2wrj n GLY 108 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2wrj s VAL 109 N -2.87 0.00 0.33 1.61 1.01 -1.26 -3.19 120.40 116.04 2wrj s VAL 109 Ca 0.01 0.00 -0.29 0.00 0.00 0.00 0.00 61.98 61.70 2wrj s VAL 109 Cb -0.00 -1.00 -0.10 0.00 0.00 0.00 0.00 36.38 35.27 2wrj s VAL 109 CO 0.28 0.00 1.36 0.28 0.00 0.00 0.00 175.10 177.02 2wrj s THR 110 N -2.45 2.54 0.25 3.92 -1.32 -1.26 -4.75 115.64 112.58 2wrj s THR 110 Ca 0.02 0.54 -0.05 0.00 -1.21 0.00 0.00 61.69 60.99 2wrj s THR 110 Cb -0.01 -3.34 0.25 0.00 -1.51 0.00 0.00 72.50 67.89 2wrj s THR 110 CO -0.05 0.12 1.67 -0.08 -2.21 0.00 0.00 174.62 174.07 2wrj h GLU 111 N 3.45 0.21 -0.91 7.08 4.81 -2.01 0.23 114.58 127.44 2wrj h GLU 111 Ca -0.49 -0.01 0.17 0.00 -0.13 0.00 0.00 59.36 58.89 2wrj h GLU 111 Cb 1.23 -0.05 -0.10 0.00 0.63 0.00 0.00 28.75 30.46 2wrj h GLU 111 CO 0.66 0.14 0.49 1.49 -0.73 0.00 0.00 179.01 181.06 2wrj h GLU 112 N 0.21 0.64 0.02 1.92 4.81 -1.98 0.20 114.58 120.40 2wrj h GLU 112 Ca 0.43 -0.04 -0.15 0.00 -0.13 0.00 0.00 59.36 59.47 2wrj h GLU 112 Cb 0.76 -0.14 0.01 0.00 0.63 0.00 0.00 28.75 30.01 2wrj h GLU 112 CO -0.57 0.42 -0.59 1.96 -0.73 0.00 0.00 179.01 179.51 2wrj h GLN 113 N 0.66 0.37 -0.32 1.92 4.20 -1.02 -3.14 115.11 117.78 2wrj h GLN 113 Ca 0.51 -0.42 0.05 0.00 0.06 0.00 0.00 58.65 58.85 2wrj h GLN 113 Cb 0.76 0.12 -0.04 0.00 0.30 0.00 0.00 27.48 28.62 2wrj h GLN 113 CO -0.38 1.10 0.05 0.00 -0.67 0.00 0.00 178.83 178.93 2wrj h ALA 114 N 0.28 0.32 0.00 3.87 0.00 -0.13 0.71 119.26 124.31 2wrj h ALA 114 Ca -0.08 0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.90 2wrj h ALA 114 Cb 1.32 0.10 0.00 0.00 0.00 0.00 0.00 17.79 19.21 2wrj h ALA 114 CO 0.11 -0.36 0.00 -1.33 0.00 0.00 0.00 179.25 177.67 2wrj n MET 115 N -5.11 0.21 -0.10 0.00 2.81 0.65 -2.33 117.12 113.25 2wrj n MET 115 Ca 0.00 0.15 -0.21 0.00 -1.81 0.00 0.00 57.70 55.83 2wrj n MET 115 Cb 0.15 -1.50 -0.07 0.00 -0.71 0.00 0.00 33.22 31.09 2wrj n MET 115 CO 0.00 0.00 0.00 -1.91 1.51 0.00 0.00 175.97 175.57 2wrj n GLU 116 N -1.25 0.43 -0.29 0.03 4.07 -0.11 -3.70 120.64 119.83 2wrj n GLU 116 Ca 0.06 0.19 0.02 0.00 -0.06 0.00 0.00 57.16 57.38 2wrj n GLU 116 Cb 0.09 -1.22 0.16 0.00 -0.06 0.00 0.00 31.44 30.41 2wrj n GLU 116 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 2wrj h ALA 117 N -0.73 1.15 -0.45 4.31 0.00 -0.94 -0.58 119.26 122.02 2wrj h ALA 117 Ca -0.50 0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.41 2wrj h ALA 117 Cb 1.42 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 19.06 2wrj h ALA 117 CO -0.30 0.10 0.16 -0.07 0.00 0.00 0.00 179.25 179.14 2wrj h LEU 118 N 0.79 0.63 -1.39 0.00 3.38 -1.69 -1.60 115.31 115.43 2wrj h LEU 118 Ca 0.39 -0.18 0.12 0.00 0.09 0.00 0.00 57.88 58.29 2wrj h LEU 118 Cb 0.34 -0.16 -0.06 0.00 0.09 0.00 0.00 40.66 40.87 2wrj h LEU 118 CO -0.24 0.64 0.52 -0.09 0.09 0.00 0.00 178.44 179.37 2wrj h ARG 119 N 0.58 0.63 -0.00 1.13 2.43 -1.22 -0.85 114.38 117.08 2wrj h ARG 119 Ca 0.15 -0.04 -0.00 0.00 -0.81 0.00 0.00 59.98 59.28 2wrj h ARG 119 Cb 0.22 -0.14 0.00 0.00 -0.42 0.00 0.00 29.97 29.63 2wrj h ARG 119 CO -0.01 0.42 -0.01 0.82 -1.51 0.00 0.00 179.97 179.68 2wrj h ILE 120 N 0.65 1.51 -0.71 1.20 1.08 -1.00 -3.23 117.51 117.02 2wrj h ILE 120 Ca 0.38 -1.52 0.12 0.00 -0.39 0.00 0.00 64.86 63.45 2wrj h ILE 120 Cb 0.59 2.54 -0.13 0.00 -3.07 0.00 0.00 36.82 36.75 2wrj h ILE 120 CO -0.15 0.40 -0.35 0.00 -0.69 0.00 0.00 178.15 177.36 2wrj h ALA 121 N 0.36 0.02 -0.70 1.87 0.00 -0.29 0.67 119.26 121.19 2wrj h ALA 121 Ca -0.00 0.20 0.20 0.00 0.00 0.00 0.00 54.91 55.31 2wrj h ALA 121 Cb 0.65 0.84 -0.03 0.00 0.00 0.00 0.00 17.79 19.26 2wrj h ALA 121 CO 0.00 -0.66 0.79 0.78 0.00 0.00 0.00 179.25 180.17 2wrj h GLY 122 N -0.11 0.00 1.84 0.00 0.00 -1.21 0.28 103.07 103.86 2wrj h GLY 122 Ca 0.27 0.00 -0.21 0.00 0.00 0.00 0.00 47.33 47.38 2wrj h GLY 122 CO -0.77 0.00 -0.98 0.45 0.00 0.00 0.00 176.54 175.24 2wrj h HIS 123 N 0.00 0.21 0.00 5.60 -0.00 0.30 -3.18 115.15 118.08 2wrj h HIS 123 Ca 0.33 -0.14 -0.07 0.00 -0.00 0.00 0.00 60.37 60.50 2wrj h HIS 123 Cb 1.92 -0.02 -0.01 0.00 -0.00 0.00 0.00 27.41 29.30 2wrj h HIS 123 CO 0.00 1.03 -0.33 0.87 -0.00 0.00 0.00 177.93 179.50 2wrj h LYS 124 N 0.05 0.00 -6.97 2.45 1.79 -0.39 -3.44 116.57 110.07 2wrj h LYS 124 Ca -0.05 0.00 -0.47 0.00 -2.18 0.00 0.00 60.65 57.95 2wrj h LYS 124 Cb 1.68 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 32.33 2wrj h LYS 124 CO 0.14 0.33 0.38 -0.51 -1.08 0.00 0.00 179.45 178.72 2wrj s LEU 125 N -6.73 4.12 0.00 2.94 1.43 -1.07 -4.93 118.68 114.44 2wrj s LEU 125 Ca 0.02 1.93 0.30 0.00 -1.03 0.00 0.00 54.13 55.34 2wrj s LEU 125 Cb 0.09 -4.24 1.39 0.00 0.03 0.00 0.00 46.19 43.46 2wrj s LEU 125 CO 0.68 -0.41 1.97 -0.81 0.23 0.00 0.00 176.35 178.01 2wrj n PRO 126 N -0.12 0.56 -4.42 1.29 -0.04 -1.26 -4.88 135.00 126.13 2wrj n PRO 126 Ca 0.05 -0.10 -0.24 0.00 -0.04 0.00 0.00 63.50 63.17 2wrj n PRO 126 Cb 0.51 -1.50 -0.09 0.00 -0.04 0.00 0.00 33.50 32.38 2wrj n PRO 126 CO 0.00 0.00 0.00 0.96 -0.04 0.00 0.00 175.50 176.42 2wrj s ILE 127 N -2.51 2.75 0.30 0.52 -4.36 -1.26 -5.12 121.20 111.52 2wrj s ILE 127 Ca 0.29 -2.27 -0.28 0.00 -0.26 0.00 0.00 60.65 58.13 2wrj s ILE 127 Cb 0.20 -2.45 -0.09 0.00 1.25 0.00 0.00 42.46 41.37 2wrj s ILE 127 CO 0.47 -0.39 1.09 -0.54 0.24 0.00 0.00 174.94 175.81 2wrj s LYS 128 N -3.55 4.55 0.13 0.37 1.02 -1.26 -4.93 119.74 116.07 2wrj s LYS 128 Ca 0.30 1.76 0.01 0.00 0.02 0.00 0.00 55.97 58.06 2wrj s LYS 128 Cb -0.05 -3.07 -0.04 0.00 -0.52 0.00 0.00 37.83 34.14 2wrj s LYS 128 CO 0.16 0.14 -0.02 0.95 -0.92 0.00 0.00 175.35 175.66 2wrj s THR 129 N -1.25 0.63 0.14 2.17 -4.23 -1.26 -1.11 115.64 110.72 2wrj s THR 129 Ca 0.47 -1.95 0.09 0.00 -1.18 0.00 0.00 61.69 59.12 2wrj s THR 129 Cb -0.30 -1.91 -0.04 0.00 1.34 0.00 0.00 72.50 71.58 2wrj s THR 129 CO 0.39 -0.66 -0.21 -0.75 -0.54 0.00 0.00 174.62 172.85 2wrj s LYS 130 N -3.89 1.26 -0.30 3.99 2.20 -0.16 -4.93 119.74 117.91 2wrj s LYS 130 Ca 0.18 -1.32 -0.07 0.00 -0.36 0.00 0.00 55.97 54.41 2wrj s LYS 130 Cb 0.06 -1.49 0.01 0.00 -1.51 0.00 0.00 37.83 34.90 2wrj s LYS 130 CO -0.00 0.33 0.09 0.42 -0.36 0.00 0.00 175.35 175.83 2wrj s ILE 131 N -1.52 4.03 0.21 5.43 1.01 -1.26 -0.17 121.20 128.93 2wrj s ILE 131 Ca 0.12 -0.71 0.05 0.00 0.00 0.00 0.00 60.65 60.11 2wrj s ILE 131 Cb -0.08 -3.10 -0.03 0.00 0.01 0.00 0.00 42.46 39.26 2wrj s ILE 131 CO 0.06 0.05 0.28 0.68 0.00 0.00 0.00 174.94 176.01 2wrj s VAL 132 N 1.50 5.04 0.00 2.92 -7.23 -0.18 -4.93 120.40 117.53 2wrj s VAL 132 Ca 0.02 -0.98 0.00 0.00 -1.81 0.00 0.00 61.98 59.21 2wrj s VAL 132 Cb -0.17 -3.68 0.00 0.00 0.56 0.00 0.00 36.38 33.09 2wrj s VAL 132 CO 0.03 -0.23 0.00 0.54 -0.31 0.00 0.00 175.10 175.12 2wrj n ARG 133 N -0.98 0.00 0.00 4.82 1.74 -1.26 -1.54 116.66 119.43 2wrj n ARG 133 Ca -0.08 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.00 2wrj n ARG 133 Cb 0.56 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 32.00 2wrj n ARG 133 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 2wrj n ARG 134 N 0.00 0.00 0.00 5.56 5.12 -1.26 -4.41 116.66 121.67 2wrj n ARG 134 Ca 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.92 2wrj n ARG 134 Cb 0.00 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.30 2wrj n ARG 134 CO 0.00 0.00 0.00 -0.40 -1.93 0.00 0.00 177.63 175.30 2wrj n ASP 135 N 0.00 0.00 -0.85 0.55 5.75 -1.26 -3.13 116.55 117.61 2wrj n ASP 135 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.78 2wrj n ASP 135 Cb 0.28 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.37 2wrj n ASP 135 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 2wrj n ALA 136 N -1.99 2.35 0.20 2.12 0.00 -1.26 -4.05 120.51 117.89 2wrj n ALA 136 Ca 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 53.44 53.43 2wrj n ALA 136 Cb 0.00 -1.00 0.14 0.00 0.00 0.00 0.00 19.45 18.59 2wrj n ALA 136 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 2wrj n TYR 137 N 0.41 0.96 -3.15 0.00 4.02 -1.18 -4.81 117.16 113.40 2wrj n TYR 137 Ca 0.00 -0.52 -0.40 0.00 -0.01 0.00 0.00 57.90 56.97 2wrj n TYR 137 Cb 0.37 -0.35 -0.06 0.00 -0.02 0.00 0.00 39.34 39.28 2wrj n TYR 137 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 176.86 175.34 2wrj s ASP 138 N -0.19 6.66 -0.09 7.72 1.01 -1.26 -4.61 116.67 125.90 2wrj s ASP 138 Ca 0.22 0.80 -0.07 0.00 0.71 0.00 0.00 52.55 54.21 2wrj s ASP 138 Cb 0.17 -2.33 0.03 0.00 1.01 0.00 0.00 42.92 41.80 2wrj s ASP 138 CO 0.06 -0.24 0.14 -0.62 0.21 0.00 0.00 175.17 174.71 2wrj n GLU 139 N 4.94 -4.22 -2.74 8.23 -0.58 -1.26 -5.04 120.64 119.96 2wrj n GLU 139 Ca -0.02 3.19 -0.07 0.00 -0.42 0.00 0.00 57.16 59.84 2wrj n GLU 139 Cb 0.50 -4.41 0.04 0.00 -0.57 0.00 0.00 31.44 27.00 2wrj n GLU 139 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2wrj n ALA 140 N 1.53 -1.78 0.99 0.62 0.00 -1.26 -5.19 120.51 115.43 2wrj n ALA 140 Ca -0.23 -1.17 0.12 0.00 0.00 0.00 0.00 53.44 52.15 2wrj n ALA 140 Cb 0.36 -1.58 0.10 0.00 0.00 0.00 0.00 19.45 18.33 2wrj n ALA 140 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54