#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wrj s LYS 2 N 0.00 2.32 0.38 2.12 3.01 -1.26 -5.09 119.74 121.21 2wrj s LYS 2 Ca 0.00 -1.10 0.04 0.00 -1.01 0.00 0.00 55.97 53.90 2wrj s LYS 2 Cb 0.00 -2.69 0.04 0.00 -1.01 0.00 0.00 37.83 34.16 2wrj s LYS 2 CO 0.00 -0.46 0.30 2.41 0.51 0.00 0.00 175.35 178.11 2wrj n THR 3 N 4.54 0.00 -0.65 2.17 -1.04 -1.26 -5.05 114.28 112.99 2wrj n THR 3 Ca -0.16 -1.47 0.00 0.00 -2.04 0.00 0.00 64.05 60.38 2wrj n THR 3 Cb 0.45 -0.21 0.00 0.00 -1.82 0.00 0.00 70.33 68.75 2wrj n THR 3 CO 0.00 0.00 0.00 -1.22 -0.64 0.00 0.00 175.07 173.21 2wrj n TYR 4 N -1.41 0.00 0.00 -1.42 4.02 -1.26 -5.12 117.16 111.97 2wrj n TYR 4 Ca -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.88 2wrj n TYR 4 Cb 0.42 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.74 2wrj n TYR 4 CO 0.00 0.00 0.00 0.28 -1.01 0.00 0.00 176.86 176.13 2wrj n VAL 5 N 0.00 0.00 -3.16 -0.72 0.31 -1.26 -4.90 118.33 108.61 2wrj n VAL 5 Ca 0.00 0.00 -0.32 0.00 -0.01 0.00 0.00 64.34 64.01 2wrj n VAL 5 Cb 0.00 0.00 -0.05 0.00 -0.91 0.00 0.00 33.84 32.88 2wrj n VAL 5 CO 0.00 0.00 0.00 -2.16 -1.32 0.00 0.00 176.83 173.35 2wrj s PRO 6 N 0.00 3.89 0.77 5.55 0.04 -1.26 -5.08 135.00 138.90 2wrj s PRO 6 Ca 0.00 0.50 -0.11 0.00 0.04 0.00 0.00 61.00 61.42 2wrj s PRO 6 Cb 0.00 -2.48 0.05 0.00 0.04 0.00 0.00 34.50 32.11 2wrj s PRO 6 CO 0.00 0.16 1.09 0.15 0.04 0.00 0.00 177.00 178.44 2wrj s LYS 7 N -3.15 2.33 -0.10 4.56 1.02 -1.26 -4.74 119.74 118.40 2wrj s LYS 7 Ca 0.51 0.63 -0.01 0.00 0.02 0.00 0.00 55.97 57.12 2wrj s LYS 7 Cb -0.10 -1.95 -0.03 0.00 -0.52 0.00 0.00 37.83 35.22 2wrj s LYS 7 CO 0.22 -1.44 1.06 1.04 -0.92 0.00 0.00 175.35 175.31 2wrj n GLN 8 N -3.31 0.00 -0.65 1.68 6.02 -1.26 -4.83 117.38 115.03 2wrj n GLN 8 Ca 0.07 0.00 -0.31 0.00 -0.01 0.00 0.00 57.00 56.75 2wrj n GLN 8 Cb 0.56 -0.95 0.18 0.00 1.02 0.00 0.00 30.24 31.05 2wrj n GLN 8 CO 0.00 0.00 0.00 0.28 -1.01 0.00 0.00 177.06 176.33 2wrj n VAL 9 N 4.37 0.00 -3.71 5.09 0.31 -1.26 -4.96 118.33 118.17 2wrj n VAL 9 Ca 0.07 -0.30 -0.35 0.00 -0.01 0.00 0.00 64.34 63.75 2wrj n VAL 9 Cb 0.44 -0.72 -0.08 0.00 -0.91 0.00 0.00 33.84 32.57 2wrj n VAL 9 CO 0.00 0.00 0.00 -0.70 -1.32 0.00 0.00 176.83 174.81 2wrj s GLU 10 N -3.76 4.17 -0.66 5.55 2.56 -1.26 -5.03 118.70 120.27 2wrj s GLU 10 Ca 0.60 -0.22 -0.26 0.00 0.00 0.00 0.00 54.97 55.09 2wrj s GLU 10 Cb -0.17 -3.45 -0.07 0.00 2.00 0.00 0.00 34.13 32.44 2wrj s GLU 10 CO 0.66 0.24 2.22 -1.25 -0.56 0.00 0.00 175.26 176.57 2wrj s PRO 11 N 0.53 2.15 -0.17 4.30 0.04 -1.26 -4.94 135.00 135.64 2wrj s PRO 11 Ca 0.08 0.74 -0.29 0.00 0.04 0.00 0.00 61.00 61.57 2wrj s PRO 11 Cb -0.12 -4.67 -0.00 0.00 0.04 0.00 0.00 34.50 29.75 2wrj s PRO 11 CO -0.00 -3.49 0.99 0.50 0.04 0.00 0.00 177.00 175.04 2wrj s ARG 12 N 7.98 4.34 0.71 4.56 3.52 -1.26 -4.80 118.95 133.99 2wrj s ARG 12 Ca 0.85 1.32 -0.09 0.00 -0.13 0.00 0.00 55.73 57.68 2wrj s ARG 12 Cb -0.13 -3.59 0.04 0.00 -1.56 0.00 0.00 34.95 29.71 2wrj s ARG 12 CO 0.16 -0.45 1.06 -1.58 -0.81 0.00 0.00 175.30 173.68 2wrj s TRP 13 N 2.53 3.13 -0.08 5.12 0.52 -1.26 -2.99 118.94 125.91 2wrj s TRP 13 Ca 0.45 0.75 -0.22 0.00 0.02 0.00 0.00 56.10 57.10 2wrj s TRP 13 Cb -0.17 -3.13 0.05 0.00 -1.15 0.00 0.00 33.47 29.07 2wrj s TRP 13 CO 0.12 -1.30 0.51 0.08 0.02 0.00 0.00 176.95 176.39 2wrj s VAL 14 N -3.31 0.02 -0.02 4.03 1.01 -0.99 -4.11 120.40 117.03 2wrj s VAL 14 Ca 0.59 -0.16 0.06 0.00 0.00 0.00 0.00 61.98 62.46 2wrj s VAL 14 Cb -0.11 -0.80 -0.02 0.00 0.00 0.00 0.00 36.38 35.46 2wrj s VAL 14 CO 0.48 -0.09 -0.20 -0.22 0.00 0.00 0.00 175.10 175.07 2wrj s LEU 15 N -0.84 2.04 -0.27 3.92 1.98 -1.26 -0.75 118.68 123.49 2wrj s LEU 15 Ca -0.09 -0.36 -0.24 0.00 -2.89 0.00 0.00 54.13 50.55 2wrj s LEU 15 Cb -0.03 -1.02 0.07 0.00 0.66 0.00 0.00 46.19 45.87 2wrj s LEU 15 CO 0.06 0.24 0.73 -0.51 -1.89 0.00 0.00 176.35 174.98 2wrj s ILE 16 N -0.46 0.00 -0.37 6.68 2.07 -0.67 0.61 121.20 129.06 2wrj s ILE 16 Ca 0.08 0.00 0.06 0.00 -1.41 0.00 0.00 60.65 59.37 2wrj s ILE 16 Cb -0.08 -1.00 0.18 0.00 0.13 0.00 0.00 42.46 41.69 2wrj s ILE 16 CO -0.01 0.00 0.54 -0.62 -1.91 0.00 0.00 174.94 172.94 2wrj s ASP 17 N 0.46 -0.71 -1.09 4.50 3.68 -1.26 -3.56 116.67 118.69 2wrj s ASP 17 Ca -0.01 -0.76 -0.04 0.00 2.13 0.00 0.00 52.55 53.87 2wrj s ASP 17 Cb -0.05 1.56 0.31 0.00 -1.45 0.00 0.00 42.92 43.28 2wrj s ASP 17 CO -0.01 -0.23 1.48 0.00 0.13 0.00 0.00 175.17 176.54 2wrj n ALA 18 N 4.66 5.16 -0.30 3.66 0.00 -1.26 -4.85 120.51 127.57 2wrj n ALA 18 Ca 0.09 -4.79 0.24 0.00 0.00 0.00 0.00 53.44 48.97 2wrj n ALA 18 Cb 0.53 -2.37 0.45 0.00 0.00 0.00 0.00 19.45 18.06 2wrj n ALA 18 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 2wrj n GLU 19 N 1.41 -0.06 -1.27 0.00 0.28 -1.26 0.86 120.64 120.59 2wrj n GLU 19 Ca 0.26 1.31 -0.30 0.00 -0.16 0.00 0.00 57.16 58.28 2wrj n GLU 19 Cb 0.33 -2.26 0.05 0.00 1.43 0.00 0.00 31.44 31.00 2wrj n GLU 19 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 2wrj n GLY 20 N -1.32 5.21 3.50 -1.84 0.00 -1.26 -1.04 105.19 108.43 2wrj n GLY 20 Ca 0.30 -1.94 -0.31 0.00 0.00 0.00 0.00 46.02 44.07 2wrj n GLY 20 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 2wrj s LYS 21 N -3.12 2.20 -0.63 1.61 2.36 0.25 -4.68 119.74 117.73 2wrj s LYS 21 Ca 0.53 -0.92 -0.26 0.00 -2.55 0.00 0.00 55.97 52.78 2wrj s LYS 21 Cb 0.42 -2.27 -0.06 0.00 -1.05 0.00 0.00 37.83 34.87 2wrj s LYS 21 CO -0.07 0.55 2.14 0.99 1.55 0.00 0.00 175.35 180.52 2wrj s THR 22 N -0.95 3.20 0.34 3.43 2.01 -1.24 -0.96 115.64 121.46 2wrj s THR 22 Ca 0.15 0.03 -0.26 0.00 0.31 0.00 0.00 61.69 61.92 2wrj s THR 22 Cb -0.11 -3.50 -0.13 0.00 0.01 0.00 0.00 72.50 68.77 2wrj s THR 22 CO 0.06 -0.48 0.90 0.00 -0.69 0.00 0.00 174.62 174.41 2wrj n LEU 23 N 14.83 1.49 0.00 4.42 -0.00 -0.89 0.13 117.00 136.98 2wrj n LEU 23 Ca 0.32 1.09 0.00 0.00 -0.00 0.00 0.00 56.01 57.43 2wrj n LEU 23 Cb 0.51 -1.25 0.00 0.00 -0.00 0.00 0.00 43.42 42.68 2wrj n LEU 23 CO 0.67 -1.77 0.00 0.61 -0.00 0.00 0.00 177.39 176.90 2wrj n GLY 24 N 1.36 2.57 0.16 1.47 0.00 -1.26 -4.63 105.19 104.86 2wrj n GLY 24 Ca 0.10 -0.61 0.03 0.00 0.00 0.00 0.00 46.02 45.54 2wrj n GLY 24 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 2wrj h ARG 25 N 0.00 0.00 0.00 1.61 2.47 0.64 -2.18 114.38 116.92 2wrj h ARG 25 Ca 0.00 0.00 -0.03 0.00 -1.26 0.00 0.00 59.98 58.69 2wrj h ARG 25 Cb 0.00 0.00 -0.01 0.00 -1.65 0.00 0.00 29.97 28.31 2wrj h ARG 25 CO 0.00 0.49 -1.45 1.47 0.56 0.00 0.00 179.97 181.04 2wrj n LEU 26 N -3.56 0.00 0.00 3.04 -0.00 -0.95 -4.28 117.00 111.25 2wrj n LEU 26 Ca -0.00 0.00 0.07 0.00 -0.00 0.00 0.00 56.01 56.08 2wrj n LEU 26 Cb 0.59 0.04 0.32 0.00 -0.00 0.00 0.00 43.42 44.38 2wrj n LEU 26 CO 0.39 0.04 0.74 0.00 -0.00 0.00 0.00 177.39 178.57 2wrj n ALA 27 N -1.92 1.70 0.02 1.47 0.00 -1.21 -1.56 120.51 119.01 2wrj n ALA 27 Ca -0.04 -0.05 -0.06 0.00 0.00 0.00 0.00 53.44 53.28 2wrj n ALA 27 Cb 0.35 -1.25 -0.12 0.00 0.00 0.00 0.00 19.45 18.44 2wrj n ALA 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wrj h THR 28 N 0.00 1.09 0.08 0.00 1.03 -1.57 -3.22 112.91 110.32 2wrj h THR 28 Ca 0.00 -2.82 -0.00 0.00 -0.01 0.00 0.00 66.41 63.57 2wrj h THR 28 Cb 0.26 2.51 0.00 0.00 -1.07 0.00 0.00 68.15 69.85 2wrj h THR 28 CO 0.00 0.62 -0.04 0.11 -0.01 0.00 0.00 175.52 176.21 2wrj h LYS 29 N 0.00 -0.10 -1.12 0.00 1.57 -1.50 -3.20 116.57 112.21 2wrj h LYS 29 Ca -0.16 0.01 0.38 0.00 -1.87 0.00 0.00 60.65 59.01 2wrj h LYS 29 Cb 1.84 0.02 -0.14 0.00 0.08 0.00 0.00 32.23 34.03 2wrj h LYS 29 CO 0.09 0.31 0.68 0.82 -0.57 0.00 0.00 179.45 180.77 2wrj h ILE 30 N -0.97 0.19 0.46 1.86 2.04 -1.55 0.42 117.51 119.95 2wrj h ILE 30 Ca -0.01 -0.06 -0.02 0.00 1.00 0.00 0.00 64.86 65.77 2wrj h ILE 30 Cb 0.45 -0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.53 2wrj h ILE 30 CO 0.02 0.03 -0.22 0.00 0.00 0.00 0.00 178.15 177.98 2wrj h ALA 31 N 1.77 -0.62 -0.45 1.87 0.00 -1.60 0.69 119.26 120.92 2wrj h ALA 31 Ca 0.78 -0.14 0.11 0.00 0.00 0.00 0.00 54.91 55.67 2wrj h ALA 31 Cb 2.12 0.24 -0.02 0.00 0.00 0.00 0.00 17.79 20.13 2wrj h ALA 31 CO -0.55 -0.85 0.32 1.15 0.00 0.00 0.00 179.25 179.32 2wrj h THR 32 N -0.62 0.82 0.01 0.00 2.02 -0.21 -1.22 112.91 113.71 2wrj h THR 32 Ca -0.06 -0.03 -0.25 0.00 0.77 0.00 0.00 66.41 66.84 2wrj h THR 32 Cb 0.48 0.72 0.01 0.00 -1.74 0.00 0.00 68.15 67.62 2wrj h THR 32 CO 0.10 0.02 -1.01 -0.07 0.37 0.00 0.00 175.52 174.93 2wrj h LEU 33 N 0.09 0.71 -1.13 2.58 4.07 -0.61 -1.56 115.31 119.46 2wrj h LEU 33 Ca 0.21 -0.58 -0.02 0.00 0.08 0.00 0.00 57.88 57.57 2wrj h LEU 33 Cb 0.73 -0.22 -0.03 0.00 1.08 0.00 0.00 40.66 42.22 2wrj h LEU 33 CO -0.02 1.38 0.31 -0.07 -1.08 0.00 0.00 178.44 178.96 2wrj h LEU 34 N 0.30 0.83 -6.89 1.67 -0.00 0.36 -2.48 115.31 109.10 2wrj h LEU 34 Ca -0.11 -0.09 -0.77 0.00 -0.00 0.00 0.00 57.88 56.91 2wrj h LEU 34 Cb 1.66 -0.21 -0.31 0.00 -0.00 0.00 0.00 40.66 41.80 2wrj h LEU 34 CO 0.19 0.71 0.49 0.54 -0.00 0.00 0.00 178.44 180.36 2wrj n ARG 35 N -4.34 3.99 -0.17 1.13 1.74 -1.05 -3.44 116.66 114.52 2wrj n ARG 35 Ca 0.06 -4.56 -0.01 0.00 -0.77 0.00 0.00 57.85 52.57 2wrj n ARG 35 Cb 0.13 -2.47 -0.01 0.00 -1.02 0.00 0.00 32.46 29.10 2wrj n ARG 35 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2wrj n GLY 36 N 1.42 -0.02 0.59 -0.13 0.00 -0.95 -4.47 105.19 101.63 2wrj n GLY 36 Ca 0.26 -0.00 0.07 0.00 0.00 0.00 0.00 46.02 46.36 2wrj n GLY 36 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 2wrj n LYS 37 N 0.71 1.06 0.02 1.61 4.81 -0.59 -4.34 118.16 121.44 2wrj n LYS 37 Ca 0.02 -1.38 0.03 0.00 -0.87 0.00 0.00 58.31 56.11 2wrj n LYS 37 Cb 0.06 -1.28 -0.09 0.00 0.02 0.00 0.00 35.03 33.74 2wrj n LYS 37 CO 0.00 0.00 0.00 -2.39 1.17 0.00 0.00 177.40 176.18 2wrj n HIS 38 N 0.83 0.67 -3.90 5.64 1.44 -1.26 -4.89 115.22 113.75 2wrj n HIS 38 Ca 0.09 0.22 -0.35 0.00 -2.01 0.00 0.00 57.72 55.66 2wrj n HIS 38 Cb 0.37 -0.94 -0.08 0.00 0.12 0.00 0.00 29.99 29.46 2wrj n HIS 38 CO 0.00 0.00 0.00 -0.98 -2.81 0.00 0.00 176.34 172.55 2wrj s ARG 39 N -3.07 3.83 0.00 -1.40 1.70 -1.26 -4.97 118.95 113.78 2wrj s ARG 39 Ca -0.04 -0.25 0.00 0.00 -0.47 0.00 0.00 55.73 54.97 2wrj s ARG 39 Cb 0.09 -3.25 0.00 0.00 -0.57 0.00 0.00 34.95 31.23 2wrj s ARG 39 CO 0.83 0.45 0.00 -0.35 -1.08 0.00 0.00 175.30 175.15 2wrj n PRO 40 N 3.01 0.00 -0.26 3.89 -0.04 -1.26 -1.88 135.00 138.46 2wrj n PRO 40 Ca -0.17 0.00 0.11 0.00 -0.04 0.00 0.00 63.50 63.39 2wrj n PRO 40 Cb 0.53 -0.94 0.25 0.00 -0.04 0.00 0.00 33.50 33.30 2wrj n PRO 40 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 2wrj n ASP 41 N -0.06 3.54 -4.58 3.54 9.92 -1.26 -5.01 116.55 122.65 2wrj n ASP 41 Ca 0.00 -1.97 -0.56 0.00 -0.53 0.00 0.00 54.79 51.72 2wrj n ASP 41 Cb 0.00 -0.34 -0.07 0.00 -0.64 0.00 0.00 41.12 40.07 2wrj n ASP 41 CO 0.00 0.00 0.00 1.87 0.13 0.00 0.00 177.20 179.20 2wrj n TRP 42 N 1.39 1.27 -3.56 1.24 -0.00 -0.79 -4.84 117.44 112.15 2wrj n TRP 42 Ca 0.20 0.82 -0.20 0.00 -0.00 0.00 0.00 57.50 58.32 2wrj n TRP 42 Cb 0.58 -2.25 -0.14 0.00 -0.00 0.00 0.00 31.31 29.49 2wrj n TRP 42 CO 0.00 0.00 0.00 0.99 -0.00 0.00 0.00 177.69 178.68 2wrj s THR 43 N 0.81 -0.26 0.40 5.87 2.01 -1.26 -5.04 115.64 118.17 2wrj s THR 43 Ca 0.90 -0.01 0.22 0.00 0.31 0.00 0.00 61.69 63.11 2wrj s THR 43 Cb -1.12 -0.56 0.42 0.00 0.01 0.00 0.00 72.50 71.24 2wrj s THR 43 CO 0.55 -0.13 1.71 1.55 -0.69 0.00 0.00 174.62 177.61 2wrj h PRO 44 N 8.35 0.28 -3.97 4.92 0.13 -1.99 -3.30 132.00 136.41 2wrj h PRO 44 Ca -0.16 -0.02 -0.69 0.00 -0.87 0.00 0.00 66.00 64.27 2wrj h PRO 44 Cb 1.14 -0.06 -0.36 0.00 0.13 0.00 0.00 31.00 31.85 2wrj h PRO 44 CO 0.25 0.18 -0.48 0.54 -0.23 0.00 0.00 178.00 178.26 2wrj s ASN 45 N -4.97 5.11 0.00 1.44 6.03 -1.26 -4.84 114.94 116.45 2wrj s ASN 45 Ca -0.08 -2.52 0.00 0.00 -1.03 0.00 0.00 52.86 49.22 2wrj s ASN 45 Cb 0.27 -1.81 0.00 0.00 -3.03 0.00 0.00 41.25 36.68 2wrj s ASN 45 CO 0.80 -0.42 0.00 0.55 -2.03 0.00 0.00 177.10 176.00 2wrj n VAL 46 N 3.91 0.00 0.00 3.54 3.14 -1.24 -5.09 118.33 122.58 2wrj n VAL 46 Ca 0.04 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.42 2wrj n VAL 46 Cb 0.39 0.00 0.00 0.00 -1.06 0.00 0.00 33.84 33.17 2wrj n VAL 46 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 2wrj n ALA 47 N -1.20 0.00 -1.35 1.55 0.00 -1.26 -5.00 120.51 113.26 2wrj n ALA 47 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 53.44 53.12 2wrj n ALA 47 Cb 0.00 0.00 0.06 0.00 0.00 0.00 0.00 19.45 19.51 2wrj n ALA 47 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 2wrj n MET 48 N 0.00 2.54 -2.58 0.00 2.81 -1.26 -4.96 117.12 113.67 2wrj n MET 48 Ca 0.00 -3.01 -0.41 0.00 -1.81 0.00 0.00 57.70 52.47 2wrj n MET 48 Cb 0.00 -2.17 -0.04 0.00 -0.71 0.00 0.00 33.22 30.30 2wrj n MET 48 CO 0.00 0.00 0.00 0.20 1.51 0.00 0.00 175.97 177.68 2wrj s GLY 49 N -1.32 2.82 -0.21 3.03 0.00 -1.22 -3.56 107.32 106.85 2wrj s GLY 49 Ca 0.58 0.72 -0.29 0.00 0.00 0.00 0.00 44.72 45.73 2wrj s GLY 49 CO -0.07 1.68 1.19 0.99 0.00 0.00 0.00 173.10 176.88 2wrj s ASP 50 N 0.27 6.95 -0.48 1.64 1.01 -1.11 -4.65 116.67 120.31 2wrj s ASP 50 Ca 0.51 1.48 -0.26 0.00 0.71 0.00 0.00 52.55 54.99 2wrj s ASP 50 Cb -0.27 -2.54 -0.07 0.00 1.01 0.00 0.00 42.92 41.05 2wrj s ASP 50 CO 0.32 -0.79 2.41 -0.36 0.21 0.00 0.00 175.17 176.96 2wrj s PHE 51 N 3.54 1.07 -0.19 4.23 0.40 -1.16 -4.61 117.98 121.26 2wrj s PHE 51 Ca 0.51 1.53 -0.19 0.00 -0.60 0.00 0.00 56.93 58.18 2wrj s PHE 51 Cb -0.18 -3.59 -0.03 0.00 0.51 0.00 0.00 43.02 39.73 2wrj s PHE 51 CO 0.13 -2.62 0.56 0.08 0.70 0.00 0.00 175.22 174.08 2wrj s VAL 52 N 12.07 5.08 0.02 -0.44 1.01 -1.26 -2.36 120.40 134.53 2wrj s VAL 52 Ca 0.98 1.05 -0.04 0.00 0.00 0.00 0.00 61.98 63.97 2wrj s VAL 52 Cb -0.18 -3.88 -0.05 0.00 0.00 0.00 0.00 36.38 32.27 2wrj s VAL 52 CO 0.26 0.17 0.25 -0.69 0.00 0.00 0.00 175.10 175.09 2wrj s VAL 53 N 1.60 5.34 -0.37 2.92 1.01 0.07 -1.49 120.40 129.48 2wrj s VAL 53 Ca 0.26 -0.01 0.01 0.00 0.00 0.00 0.00 61.98 62.24 2wrj s VAL 53 Cb -0.16 -3.57 0.14 0.00 0.00 0.00 0.00 36.38 32.79 2wrj s VAL 53 CO 0.10 0.29 0.22 -0.69 0.00 0.00 0.00 175.10 175.02 2wrj s VAL 54 N -1.37 0.43 0.89 2.92 1.01 -0.16 -1.67 120.40 122.45 2wrj s VAL 54 Ca 0.30 -1.90 -0.14 0.00 0.00 0.00 0.00 61.98 60.23 2wrj s VAL 54 Cb -0.13 -1.32 0.15 0.00 0.00 0.00 0.00 36.38 35.08 2wrj s VAL 54 CO 0.19 -0.97 1.25 0.54 0.00 0.00 0.00 175.10 176.12 2wrj s VAL 55 N 0.91 2.00 -1.09 2.92 0.11 -1.23 -1.61 120.40 122.39 2wrj s VAL 55 Ca 0.18 0.00 -0.22 0.00 -2.93 0.00 0.00 61.98 59.01 2wrj s VAL 55 Cb -0.23 -2.99 0.02 0.00 -1.53 0.00 0.00 36.38 31.65 2wrj s VAL 55 CO 0.01 0.00 0.70 -3.20 -3.33 0.00 0.00 175.10 169.28 2wrj n ASN 56 N -3.58 -4.82 -2.86 3.54 4.05 -1.00 -4.59 115.26 106.01 2wrj n ASN 56 Ca 0.12 -1.10 0.00 0.00 0.45 0.00 0.00 54.58 54.05 2wrj n ASN 56 Cb 0.60 -2.34 0.00 0.00 1.23 0.00 0.00 39.78 39.27 2wrj n ASN 56 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 177.26 174.21 2wrj n ALA 57 N -4.17 0.00 0.00 5.20 0.00 0.24 -4.53 120.51 117.25 2wrj n ALA 57 Ca -0.14 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.30 2wrj n ALA 57 Cb 0.59 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.04 2wrj n ALA 57 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 2wrj n ASP 58 N 0.00 0.00 0.00 0.00 5.75 -1.24 -4.41 116.55 116.65 2wrj n ASP 58 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.78 2wrj n ASP 58 Cb 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.09 2wrj n ASP 58 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 2wrj n LYS 59 N 0.00 0.00 -1.22 0.11 4.76 -1.26 -4.81 118.16 115.74 2wrj n LYS 59 Ca 0.00 0.00 -0.38 0.00 -2.87 0.00 0.00 58.31 55.06 2wrj n LYS 59 Cb 0.00 -2.93 0.03 0.00 -1.84 0.00 0.00 35.03 30.29 2wrj n LYS 59 CO 0.00 0.00 0.00 -0.89 -1.37 0.00 0.00 177.40 175.14 2wrj n ILE 60 N -0.76 0.66 -4.03 -0.18 5.41 -0.21 -4.25 119.36 115.99 2wrj n ILE 60 Ca 0.00 -0.47 -0.35 0.00 1.00 0.00 0.00 62.75 62.93 2wrj n ILE 60 Cb 0.00 -0.25 -0.10 0.00 -0.71 0.00 0.00 39.64 38.58 2wrj n ILE 60 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 176.55 176.42 2wrj s ARG 61 N -1.74 3.93 -0.28 0.38 1.81 -0.14 -4.87 118.95 118.05 2wrj s ARG 61 Ca 0.57 -0.37 0.01 0.00 -1.72 0.00 0.00 55.73 54.22 2wrj s ARG 61 Cb -0.39 -3.19 0.08 0.00 -0.45 0.00 0.00 34.95 30.99 2wrj s ARG 61 CO 0.66 0.24 0.01 0.54 -0.68 0.00 0.00 175.30 176.08 2wrj s VAL 62 N 0.44 1.55 0.00 3.52 0.11 -1.26 -2.10 120.40 122.65 2wrj s VAL 62 Ca 0.02 -1.53 0.00 0.00 -2.93 0.00 0.00 61.98 57.54 2wrj s VAL 62 Cb -0.13 -1.98 0.00 0.00 -1.53 0.00 0.00 36.38 32.75 2wrj s VAL 62 CO 0.01 -0.36 0.00 0.41 -3.33 0.00 0.00 175.10 171.83 2wrj n THR 63 N 4.61 0.00 0.00 5.04 -1.04 -1.26 -4.70 114.28 116.93 2wrj n THR 63 Ca -0.06 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.95 2wrj n THR 63 Cb 0.43 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.94 2wrj n THR 63 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 2wrj n GLY 64 N 0.00 0.66 3.53 3.41 0.00 -1.26 -4.87 105.19 106.65 2wrj n GLY 64 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 2wrj n GLY 64 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2wrj n LYS 65 N 0.00 0.83 -0.42 1.61 4.76 -1.26 -4.64 118.16 119.04 2wrj n LYS 65 Ca 0.00 0.06 0.00 0.00 -2.87 0.00 0.00 58.31 55.50 2wrj n LYS 65 Cb 0.00 -2.83 0.00 0.00 -1.84 0.00 0.00 35.03 30.36 2wrj n LYS 65 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 2wrj n LYS 66 N 8.77 0.00 -3.88 1.97 4.76 -1.26 -4.64 118.16 123.88 2wrj n LYS 66 Ca 0.44 -0.83 -0.28 0.00 -2.87 0.00 0.00 58.31 54.77 2wrj n LYS 66 Cb 0.37 -0.45 -0.16 0.00 -1.84 0.00 0.00 35.03 32.95 2wrj n LYS 66 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 2wrj s LEU 67 N 0.00 1.57 0.00 -0.35 1.43 -1.26 -3.84 118.68 116.23 2wrj s LEU 67 Ca 0.00 -0.66 0.00 0.00 -1.03 0.00 0.00 54.13 52.44 2wrj s LEU 67 Cb 0.00 -0.88 0.00 0.00 0.03 0.00 0.00 46.19 45.34 2wrj s LEU 67 CO 0.00 -0.19 0.00 -0.62 0.23 0.00 0.00 176.35 175.77 2wrj n GLU 68 N 4.89 0.00 -0.10 1.70 1.02 -1.26 -4.78 120.64 122.11 2wrj n GLU 68 Ca -0.11 0.00 -0.22 0.00 -0.02 0.00 0.00 57.16 56.81 2wrj n GLU 68 Cb 0.48 -0.35 -0.12 0.00 -0.02 0.00 0.00 31.44 31.43 2wrj n GLU 68 CO 0.00 0.00 0.00 1.96 1.18 0.00 0.00 177.13 180.27 2wrj h GLN 69 N 2.11 0.00 -6.27 3.49 1.08 -1.84 -3.45 115.11 110.23 2wrj h GLN 69 Ca 0.00 -0.00 -0.55 0.00 -1.45 0.00 0.00 58.65 56.64 2wrj h GLN 69 Cb 0.00 0.00 -0.04 0.00 -0.05 0.00 0.00 27.48 27.40 2wrj h GLN 69 CO 0.00 1.00 0.48 0.21 -0.95 0.00 0.00 178.83 179.57 2wrj s LYS 70 N -2.36 4.45 0.05 1.46 2.47 -1.25 -5.02 119.74 119.54 2wrj s LYS 70 Ca -0.29 1.35 0.06 0.00 -1.56 0.00 0.00 55.97 55.53 2wrj s LYS 70 Cb 0.06 -3.52 -0.03 0.00 -1.46 0.00 0.00 37.83 32.88 2wrj s LYS 70 CO 0.60 -0.23 -0.16 0.42 0.16 0.00 0.00 175.35 176.14 2wrj s ILE 71 N 1.69 1.25 0.23 5.43 1.01 -1.26 -2.51 121.20 127.04 2wrj s ILE 71 Ca 0.48 -1.16 0.06 0.00 0.00 0.00 0.00 60.65 60.03 2wrj s ILE 71 Cb -0.19 -1.14 -0.03 0.00 0.01 0.00 0.00 42.46 41.11 2wrj s ILE 71 CO 0.20 -0.04 0.25 -0.31 0.00 0.00 0.00 174.94 175.04 2wrj s TYR 72 N -0.99 3.24 0.12 3.97 1.51 0.22 -4.93 117.35 120.50 2wrj s TYR 72 Ca 0.02 -0.06 0.06 0.00 -1.01 0.00 0.00 57.07 56.08 2wrj s TYR 72 Cb -0.09 -1.48 -0.04 0.00 -0.11 0.00 0.00 41.96 40.24 2wrj s TYR 72 CO 0.02 0.50 -0.15 0.99 -1.11 0.00 0.00 175.55 175.80 2wrj s THR 73 N -2.02 1.39 -0.30 -0.71 2.01 -1.26 -1.90 115.64 112.85 2wrj s THR 73 Ca 0.33 -1.70 -0.10 0.00 0.31 0.00 0.00 61.69 60.53 2wrj s THR 73 Cb -0.09 -1.53 0.13 0.00 0.01 0.00 0.00 72.50 71.02 2wrj s THR 73 CO 0.26 -0.37 0.67 -0.13 -0.69 0.00 0.00 174.62 174.36 2wrj s ARG 74 N -2.57 0.56 -0.37 4.92 0.52 -1.03 -5.00 118.95 115.97 2wrj s ARG 74 Ca 0.09 1.41 -0.01 0.00 -0.52 0.00 0.00 55.73 56.70 2wrj s ARG 74 Cb -0.06 0.84 0.10 0.00 0.52 0.00 0.00 34.95 36.36 2wrj s ARG 74 CO 0.03 -0.19 0.13 -0.47 0.02 0.00 0.00 175.30 174.82 2wrj s TYR 75 N 2.86 3.59 0.19 -0.53 5.04 -1.26 -0.65 117.35 126.58 2wrj s TYR 75 Ca -0.06 -2.49 -0.30 0.00 -2.44 0.00 0.00 57.07 51.78 2wrj s TYR 75 Cb -0.12 -2.98 -0.08 0.00 0.35 0.00 0.00 41.96 39.14 2wrj s TYR 75 CO -0.19 -0.94 1.17 -1.54 -1.34 0.00 0.00 175.55 172.71 2wrj s SER 76 N 1.50 7.13 0.28 4.32 1.04 -1.00 -4.86 113.70 122.10 2wrj s SER 76 Ca 0.07 2.21 0.02 0.00 0.48 0.00 0.00 55.95 58.73 2wrj s SER 76 Cb -0.21 -2.61 0.09 0.00 0.10 0.00 0.00 66.02 63.39 2wrj s SER 76 CO -0.05 -0.33 0.79 0.61 0.98 0.00 0.00 173.24 175.24 2wrj n GLY 77 N 2.09 -0.27 3.86 7.32 0.00 -1.26 -4.44 105.19 112.49 2wrj n GLY 77 Ca 0.04 0.02 -0.30 0.00 0.00 0.00 0.00 46.02 45.77 2wrj n GLY 77 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2wrj s TYR 78 N -2.89 3.09 0.22 1.61 1.51 -1.26 -4.98 117.35 114.65 2wrj s TYR 78 Ca -0.00 1.03 -0.31 0.00 -1.01 0.00 0.00 57.07 56.78 2wrj s TYR 78 Cb 0.01 -3.15 -0.11 0.00 -0.11 0.00 0.00 41.96 38.60 2wrj s TYR 78 CO 0.02 -1.48 1.59 -2.14 -1.11 0.00 0.00 175.55 172.42 2wrj s PRO 79 N -5.32 4.18 0.00 -1.71 0.02 -1.26 -1.74 135.00 129.17 2wrj s PRO 79 Ca 0.60 2.46 0.00 0.00 0.02 0.00 0.00 61.00 64.08 2wrj s PRO 79 Cb -0.12 -3.10 0.00 0.00 0.02 0.00 0.00 34.50 31.30 2wrj s PRO 79 CO 0.52 -0.62 0.00 0.41 -0.33 0.00 0.00 177.00 176.99 2wrj n GLY 80 N 3.15 0.17 0.00 0.52 0.00 -1.26 -4.84 105.19 102.93 2wrj n GLY 80 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.14 2wrj n GLY 80 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2wrj n GLY 81 N -1.10 0.00 3.73 -0.02 0.00 -0.71 -4.74 105.19 102.35 2wrj n GLY 81 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 2wrj n GLY 81 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2wrj s LEU 82 N -1.58 4.50 -0.09 0.99 0.20 -1.26 -2.38 118.68 119.06 2wrj s LEU 82 Ca 0.00 1.92 0.04 0.00 0.69 0.00 0.00 54.13 56.78 2wrj s LEU 82 Cb 0.00 -3.60 -0.00 0.00 -0.43 0.00 0.00 46.19 42.16 2wrj s LEU 82 CO 0.00 -0.12 -0.24 -0.75 -0.29 0.00 0.00 176.35 174.95 2wrj s LYS 83 N -0.19 2.90 -0.14 1.98 2.20 0.18 -4.99 119.74 121.67 2wrj s LYS 83 Ca 0.48 -0.87 -0.04 0.00 -0.36 0.00 0.00 55.97 55.18 2wrj s LYS 83 Cb -0.26 -2.24 -0.03 0.00 -1.51 0.00 0.00 37.83 33.79 2wrj s LYS 83 CO 0.32 0.21 -0.00 0.15 -0.36 0.00 0.00 175.35 175.67 2wrj s LYS 84 N 0.25 3.50 -0.11 4.03 1.02 -1.26 -2.47 119.74 124.70 2wrj s LYS 84 Ca -0.16 -0.44 -0.03 0.00 0.02 0.00 0.00 55.97 55.36 2wrj s LYS 84 Cb -0.17 -2.93 0.04 0.00 -0.52 0.00 0.00 37.83 34.25 2wrj s LYS 84 CO 0.08 0.41 0.06 0.42 -0.92 0.00 0.00 175.35 175.39 2wrj s ILE 85 N -0.07 0.07 0.99 2.17 1.01 -0.80 -4.95 121.20 119.62 2wrj s ILE 85 Ca 0.03 0.06 -0.15 0.00 0.00 0.00 0.00 60.65 60.59 2wrj s ILE 85 Cb -0.13 -0.47 0.19 0.00 0.01 0.00 0.00 42.46 42.06 2wrj s ILE 85 CO 0.02 -0.00 1.20 -2.16 0.00 0.00 0.00 174.94 173.99 2wrj s PRO 86 N 2.08 0.48 0.02 2.79 0.04 -1.26 0.72 135.00 139.87 2wrj s PRO 86 Ca 0.03 -0.04 -0.26 0.00 0.04 0.00 0.00 61.00 60.77 2wrj s PRO 86 Cb -0.14 -1.79 -0.16 0.00 0.04 0.00 0.00 34.50 32.45 2wrj s PRO 86 CO -0.06 -2.58 1.26 -0.07 0.04 0.00 0.00 177.00 175.59 2wrj h LEU 87 N -1.77 -0.51 -0.61 -3.56 3.38 -1.74 -2.91 115.31 107.59 2wrj h LEU 87 Ca -0.47 -0.09 0.13 0.00 0.09 0.00 0.00 57.88 57.54 2wrj h LEU 87 Cb 1.29 0.13 -0.12 0.00 0.09 0.00 0.00 40.66 42.06 2wrj h LEU 87 CO 0.48 -0.17 -0.14 -0.62 0.09 0.00 0.00 178.44 178.08 2wrj n GLU 88 N -5.24 -0.05 -0.12 1.13 1.02 -1.26 0.27 120.64 116.39 2wrj n GLU 88 Ca -0.11 0.95 -0.12 0.00 -0.02 0.00 0.00 57.16 57.87 2wrj n GLU 88 Cb 0.30 -1.43 -0.03 0.00 -0.02 0.00 0.00 31.44 30.26 2wrj n GLU 88 CO 0.00 0.00 0.00 0.87 1.18 0.00 0.00 177.13 179.18 2wrj h LYS 89 N 0.00 0.70 0.78 3.49 1.79 -1.95 -0.69 116.57 120.69 2wrj h LYS 89 Ca 0.30 -0.29 -0.03 0.00 -2.18 0.00 0.00 60.65 58.44 2wrj h LYS 89 Cb 0.47 -0.03 -0.00 0.00 -1.58 0.00 0.00 32.23 31.09 2wrj h LYS 89 CO -0.63 0.88 -0.46 0.52 -1.08 0.00 0.00 179.45 178.69 2wrj h MET 90 N 0.48 -1.12 -0.48 3.15 2.86 0.41 0.49 114.93 120.72 2wrj h MET 90 Ca 0.08 0.08 0.07 0.00 -2.06 0.00 0.00 59.70 57.87 2wrj h MET 90 Cb 0.66 0.25 -0.06 0.00 0.06 0.00 0.00 31.60 32.51 2wrj h MET 90 CO 0.04 -0.75 0.15 -0.07 1.06 0.00 0.00 176.91 177.35 2wrj h LEU 91 N -1.16 0.13 -1.43 1.22 3.38 -0.82 -0.18 115.31 116.45 2wrj h LEU 91 Ca -0.10 0.06 0.17 0.00 0.09 0.00 0.00 57.88 58.10 2wrj h LEU 91 Cb 0.93 0.06 -0.07 0.00 0.09 0.00 0.00 40.66 41.67 2wrj h LEU 91 CO 0.12 0.10 0.57 0.00 0.09 0.00 0.00 178.44 179.32 2wrj h ALA 92 N 1.34 2.04 -3.02 1.53 0.00 -0.71 -3.34 119.26 117.10 2wrj h ALA 92 Ca 0.23 0.02 -0.23 0.00 0.00 0.00 0.00 54.91 54.93 2wrj h ALA 92 Cb 0.26 -0.07 -0.32 0.00 0.00 0.00 0.00 17.79 17.66 2wrj h ALA 92 CO -0.26 -0.30 -0.55 -0.08 0.00 0.00 0.00 179.25 178.07 2wrj s THR 93 N -5.52 -0.21 -0.60 0.00 -1.32 0.17 -4.88 115.64 103.27 2wrj s THR 93 Ca -0.09 0.24 -0.00 0.00 -1.21 0.00 0.00 61.69 60.63 2wrj s THR 93 Cb 0.22 -0.36 0.00 0.00 -1.51 0.00 0.00 72.50 70.85 2wrj s THR 93 CO 0.78 0.10 0.51 1.41 -2.21 0.00 0.00 174.62 175.21 2wrj n HIS 94 N 4.82 -1.12 0.83 9.09 8.25 -1.22 -4.31 115.22 131.55 2wrj n HIS 94 Ca -0.15 0.47 0.01 0.00 -0.26 0.00 0.00 57.72 57.79 2wrj n HIS 94 Cb 0.51 -3.48 0.04 0.00 1.12 0.00 0.00 29.99 28.18 2wrj n HIS 94 CO 0.00 0.00 0.00 -0.35 0.64 0.00 0.00 176.34 176.63 2wrj n PRO 95 N -2.57 0.41 -0.09 -0.41 -0.04 -1.09 -2.57 135.00 128.64 2wrj n PRO 95 Ca -0.13 0.00 -0.13 0.00 -0.04 0.00 0.00 63.50 63.20 2wrj n PRO 95 Cb 0.58 -1.05 -0.14 0.00 -0.04 0.00 0.00 33.50 32.85 2wrj n PRO 95 CO 0.00 0.00 0.00 -0.85 -0.04 0.00 0.00 175.50 174.61 2wrj n GLU 96 N -0.55 0.68 -0.15 0.54 0.00 -1.26 -3.61 120.64 116.29 2wrj n GLU 96 Ca 0.01 0.10 0.05 0.00 0.00 0.00 0.00 57.16 57.32 2wrj n GLU 96 Cb 0.00 -1.57 0.36 0.00 0.00 0.00 0.00 31.44 30.24 2wrj n GLU 96 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 2wrj h ARG 97 N 0.01 0.71 -1.10 3.44 3.08 -1.88 0.56 114.38 119.20 2wrj h ARG 97 Ca -0.52 -0.04 0.31 0.00 0.07 0.00 0.00 59.98 59.80 2wrj h ARG 97 Cb 2.09 -0.16 -0.06 0.00 0.08 0.00 0.00 29.97 31.92 2wrj h ARG 97 CO 0.00 0.47 0.77 0.28 -1.07 0.00 0.00 179.97 180.42 2wrj h VAL 98 N 0.74 0.46 0.00 2.04 2.07 -1.69 0.53 116.25 120.40 2wrj h VAL 98 Ca 0.27 -0.04 -0.21 0.00 0.82 0.00 0.00 66.70 67.54 2wrj h VAL 98 Cb 0.15 0.33 -0.03 0.00 -1.52 0.00 0.00 31.29 30.22 2wrj h VAL 98 CO -0.08 0.02 -1.58 -0.11 0.02 0.00 0.00 177.57 175.84 2wrj n LEU 99 N -4.34 1.92 -0.13 2.57 -0.00 0.15 -3.98 117.00 113.20 2wrj n LEU 99 Ca 0.25 0.38 -0.06 0.00 -0.00 0.00 0.00 56.01 56.58 2wrj n LEU 99 Cb 1.09 -0.82 0.00 0.00 -0.00 0.00 0.00 43.42 43.70 2wrj n LEU 99 CO 0.35 0.10 0.68 -0.33 -0.00 0.00 0.00 177.39 178.20 2wrj h GLU 100 N -1.00 -0.17 -0.85 1.96 5.08 0.26 0.69 114.58 120.55 2wrj h GLU 100 Ca -0.32 0.01 0.19 0.00 -1.00 0.00 0.00 59.36 58.25 2wrj h GLU 100 Cb 1.22 0.04 -0.12 0.00 0.50 0.00 0.00 28.75 30.39 2wrj h GLU 100 CO -0.19 -0.11 0.35 0.45 -1.00 0.00 0.00 179.01 178.50 2wrj h HIS 101 N -0.18 0.58 0.00 4.33 3.86 -0.17 2.26 115.15 125.84 2wrj h HIS 101 Ca 0.20 0.04 0.00 0.00 -1.16 0.00 0.00 60.37 59.45 2wrj h HIS 101 Cb 0.49 -0.12 0.00 0.00 1.06 0.00 0.00 27.41 28.84 2wrj h HIS 101 CO -0.50 -0.02 0.00 0.00 0.86 0.00 0.00 177.93 178.27 2wrj n ALA 102 N -2.53 1.87 -0.04 2.45 0.00 0.20 -2.36 120.51 120.10 2wrj n ALA 102 Ca 0.19 -0.04 -0.08 0.00 0.00 0.00 0.00 53.44 53.51 2wrj n ALA 102 Cb 0.57 -1.33 -0.03 0.00 0.00 0.00 0.00 19.45 18.66 2wrj n ALA 102 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 2wrj n VAL 103 N -1.68 0.48 -0.06 0.00 0.31 0.38 -4.33 118.33 113.44 2wrj n VAL 103 Ca 0.04 -0.14 0.24 0.00 -0.01 0.00 0.00 64.34 64.47 2wrj n VAL 103 Cb 0.24 -1.37 0.72 0.00 -0.91 0.00 0.00 33.84 32.52 2wrj n VAL 103 CO 0.00 0.00 0.00 0.50 -1.32 0.00 0.00 176.83 176.01 2wrj h LYS 104 N -0.22 0.00 -0.26 5.55 3.64 0.31 0.67 116.57 126.26 2wrj h LYS 104 Ca -0.21 0.00 -0.05 0.00 -1.27 0.00 0.00 60.65 59.12 2wrj h LYS 104 Cb 1.22 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 33.03 2wrj h LYS 104 CO -0.10 0.00 -0.06 0.78 -2.27 0.00 0.00 179.45 177.80 2wrj h GLY 105 N 0.00 0.43 -2.63 5.01 0.00 -1.60 -2.94 103.07 101.33 2wrj h GLY 105 Ca 0.32 -0.26 0.00 0.00 0.00 0.00 0.00 47.33 47.39 2wrj h GLY 105 CO -0.00 0.24 0.00 1.03 0.00 0.00 0.00 176.54 177.81 2wrj n MET 106 N -4.28 3.28 -4.30 4.80 2.81 0.23 -4.87 117.12 114.78 2wrj n MET 106 Ca 0.01 -2.35 -0.34 0.00 -1.81 0.00 0.00 57.70 53.21 2wrj n MET 106 Cb 0.25 -1.80 -0.10 0.00 -0.71 0.00 0.00 33.22 30.86 2wrj n MET 106 CO 0.00 0.00 0.00 -0.51 1.51 0.00 0.00 175.97 176.97 2wrj s LEU 107 N -1.62 3.51 1.02 4.03 1.43 -1.11 -4.98 118.68 120.96 2wrj s LEU 107 Ca 0.42 0.03 -0.18 0.00 -1.03 0.00 0.00 54.13 53.37 2wrj s LEU 107 Cb 0.27 -1.84 -0.03 0.00 0.03 0.00 0.00 46.19 44.62 2wrj s LEU 107 CO 0.20 0.26 -0.35 -0.81 0.23 0.00 0.00 176.35 175.88 2wrj n PRO 108 N 2.96 -0.53 0.04 1.29 -0.04 -1.26 -4.94 135.00 132.52 2wrj n PRO 108 Ca -0.18 -0.14 -0.14 0.00 -0.04 0.00 0.00 63.50 63.01 2wrj n PRO 108 Cb 0.53 -1.46 -0.14 0.00 -0.04 0.00 0.00 33.50 32.39 2wrj n PRO 108 CO 0.00 0.00 0.00 0.87 -0.04 0.00 0.00 175.50 176.33 2wrj h LYS 109 N -1.47 0.16 -6.14 0.54 6.56 -1.95 -3.37 116.57 110.91 2wrj h LYS 109 Ca -0.46 -0.28 -0.37 0.00 -1.06 0.00 0.00 60.65 58.49 2wrj h LYS 109 Cb 1.33 0.10 0.19 0.00 -0.57 0.00 0.00 32.23 33.29 2wrj h LYS 109 CO 0.30 0.98 -1.33 0.41 -2.06 0.00 0.00 179.45 177.75 2wrj n GLY 110 N 1.61 -2.51 0.42 3.86 0.00 -1.26 -4.52 105.19 102.79 2wrj n GLY 110 Ca -0.15 -0.49 0.24 0.00 0.00 0.00 0.00 46.02 45.62 2wrj n GLY 110 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 2wrj h PRO 111 N -1.87 0.00 0.00 1.61 0.11 -1.99 -2.43 132.00 127.44 2wrj h PRO 111 Ca -0.37 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.74 2wrj h PRO 111 Cb 1.10 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.21 2wrj h PRO 111 CO 0.24 0.00 0.00 -0.11 -0.21 0.00 0.00 178.00 177.92 2wrj n LEU 112 N -4.21 0.00 0.00 2.35 7.94 -1.26 -0.87 117.00 120.94 2wrj n LEU 112 Ca 0.14 0.94 0.02 0.00 -1.11 0.00 0.00 56.01 56.00 2wrj n LEU 112 Cb 0.78 -0.44 0.13 0.00 0.53 0.00 0.00 43.42 44.42 2wrj n LEU 112 CO 0.36 -0.44 0.34 0.61 -1.11 0.00 0.00 177.39 177.15 2wrj n GLY 113 N -0.96 -0.17 0.13 -3.96 0.00 -0.95 -0.60 105.19 98.67 2wrj n GLY 113 Ca 0.00 -0.03 -0.23 0.00 0.00 0.00 0.00 46.02 45.76 2wrj n GLY 113 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 2wrj n ARG 114 N -0.91 0.64 -0.19 1.61 0.63 -0.84 -3.84 116.66 113.77 2wrj n ARG 114 Ca 0.03 0.36 -0.06 0.00 -0.92 0.00 0.00 57.85 57.26 2wrj n ARG 114 Cb 0.02 -1.64 0.09 0.00 0.45 0.00 0.00 32.46 31.37 2wrj n ARG 114 CO 0.00 0.00 0.00 -0.09 -2.51 0.00 0.00 177.63 175.03 2wrj h ARG 115 N -0.56 0.99 0.00 -0.14 2.43 0.76 -1.65 114.38 116.21 2wrj h ARG 115 Ca -0.49 -0.26 0.00 0.00 -0.81 0.00 0.00 59.98 58.42 2wrj h ARG 115 Cb 1.66 -0.12 0.00 0.00 -0.42 0.00 0.00 29.97 31.10 2wrj h ARG 115 CO -0.16 0.93 0.00 1.28 -1.51 0.00 0.00 179.97 180.51 2wrj n LEU 116 N -4.21 0.25 0.10 3.80 4.77 0.23 -0.88 117.00 121.05 2wrj n LEU 116 Ca 0.04 0.61 0.05 0.00 -0.03 0.00 0.00 56.01 56.68 2wrj n LEU 116 Cb 0.30 -0.63 -0.00 0.00 -2.33 0.00 0.00 43.42 40.76 2wrj n LEU 116 CO 0.42 -0.65 0.11 0.15 -1.33 0.00 0.00 177.39 176.10 2wrj h PHE 117 N 0.00 0.00 -0.46 -1.77 3.57 -1.40 -3.27 116.94 113.61 2wrj h PHE 117 Ca 0.00 0.00 -0.10 0.00 3.53 0.00 0.00 57.97 61.40 2wrj h PHE 117 Cb 0.05 0.00 -0.02 0.00 2.79 0.00 0.00 35.95 38.77 2wrj h PHE 117 CO 0.00 0.32 -0.12 0.87 -2.23 0.00 0.00 178.31 177.15 2wrj h LYS 118 N 0.00 0.84 0.11 1.11 1.57 -1.08 -3.14 116.57 115.97 2wrj h LYS 118 Ca -0.06 -0.29 0.02 0.00 -1.87 0.00 0.00 60.65 58.45 2wrj h LYS 118 Cb 1.30 -0.06 -0.05 0.00 0.08 0.00 0.00 32.23 33.50 2wrj h LYS 118 CO 0.03 0.92 -0.39 0.00 -0.57 0.00 0.00 179.45 179.44 2wrj h ARG 119 N 0.75 -0.59 -6.36 3.15 2.47 -1.61 -3.41 114.38 108.79 2wrj h ARG 119 Ca 0.12 0.04 -0.63 0.00 -1.26 0.00 0.00 59.98 58.25 2wrj h ARG 119 Cb 0.63 0.13 0.05 0.00 -1.65 0.00 0.00 29.97 29.13 2wrj h ARG 119 CO 0.04 -0.39 0.75 -0.11 0.56 0.00 0.00 179.97 180.82 2wrj n LEU 120 N -5.45 2.64 -3.86 3.04 -0.00 -1.19 -4.22 117.00 107.95 2wrj n LEU 120 Ca -0.07 1.08 -0.28 0.00 -0.00 0.00 0.00 56.01 56.74 2wrj n LEU 120 Cb 0.37 -1.32 -0.16 0.00 -0.00 0.00 0.00 43.42 42.30 2wrj n LEU 120 CO 0.20 -0.50 -0.41 -0.75 -0.00 0.00 0.00 177.39 175.93 2wrj s LYS 121 N 1.56 1.26 -0.02 1.96 2.47 -0.55 -4.99 119.74 121.43 2wrj s LYS 121 Ca 0.85 -0.49 0.07 0.00 -1.56 0.00 0.00 55.97 54.83 2wrj s LYS 121 Cb -0.81 -2.00 -0.02 0.00 -1.46 0.00 0.00 37.83 33.55 2wrj s LYS 121 CO 0.46 -0.47 -0.23 0.08 0.16 0.00 0.00 175.35 175.34 2wrj s VAL 122 N 1.67 1.86 0.05 4.02 1.01 -1.26 -0.99 120.40 126.76 2wrj s VAL 122 Ca 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 61.98 60.99 2wrj s VAL 122 Cb -0.16 -1.55 -0.03 0.00 0.00 0.00 0.00 36.38 34.64 2wrj s VAL 122 CO -0.07 0.53 -0.05 -0.31 0.00 0.00 0.00 175.10 175.19 2wrj s TYR 123 N -0.49 0.58 -0.90 5.22 1.51 -0.64 -4.98 117.35 117.65 2wrj s TYR 123 Ca 0.07 -0.82 -0.03 0.00 -1.01 0.00 0.00 57.07 55.28 2wrj s TYR 123 Cb -0.10 -0.38 0.26 0.00 -0.11 0.00 0.00 41.96 41.63 2wrj s TYR 123 CO -0.00 -0.23 2.15 0.00 -1.11 0.00 0.00 175.55 176.36 2wrj n ALA 124 N 0.61 6.42 -1.00 3.71 0.00 -1.26 0.82 120.51 129.80 2wrj n ALA 124 Ca -0.17 -4.07 0.00 0.00 0.00 0.00 0.00 53.44 49.19 2wrj n ALA 124 Cb 0.59 -2.19 0.00 0.00 0.00 0.00 0.00 19.45 17.84 2wrj n ALA 124 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2wrj n GLY 125 N 0.18 -2.01 1.78 0.00 0.00 -1.26 -4.40 105.19 99.48 2wrj n GLY 125 Ca 0.52 -0.36 -0.12 0.00 0.00 0.00 0.00 46.02 46.06 2wrj n GLY 125 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2wrj n PRO 126 N 0.00 -1.89 -0.91 1.61 -0.04 -1.26 -4.38 135.00 128.13 2wrj n PRO 126 Ca 0.00 -0.58 0.00 0.00 -0.04 0.00 0.00 63.50 62.88 2wrj n PRO 126 Cb 0.00 -0.94 0.00 0.00 -0.04 0.00 0.00 33.50 32.52 2wrj n PRO 126 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 2wrj n ASP 127 N -2.62 -1.37 -4.12 3.54 9.92 -1.26 -4.61 116.55 116.03 2wrj n ASP 127 Ca 0.06 0.00 -0.40 0.00 -0.53 0.00 0.00 54.79 53.92 2wrj n ASP 127 Cb 0.24 -0.69 -0.03 0.00 -0.64 0.00 0.00 41.12 40.00 2wrj n ASP 127 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 2wrj n HIS 128 N 0.53 4.18 -1.50 1.24 1.44 -1.26 -4.81 115.22 115.05 2wrj n HIS 128 Ca 0.00 -3.76 -0.22 0.00 -2.01 0.00 0.00 57.72 51.73 2wrj n HIS 128 Cb 0.00 -1.32 -0.23 0.00 0.12 0.00 0.00 29.99 28.57 2wrj n HIS 128 CO 0.00 0.00 0.00 -0.35 -2.81 0.00 0.00 176.34 173.18 2wrj n PRO 129 N 2.12 0.01 0.00 -1.40 -0.04 -1.26 -4.41 135.00 130.02 2wrj n PRO 129 Ca 0.24 -0.01 0.00 0.00 -0.04 0.00 0.00 63.50 63.69 2wrj n PRO 129 Cb 0.37 -1.03 0.00 0.00 -0.04 0.00 0.00 33.50 32.80 2wrj n PRO 129 CO 0.00 0.00 0.00 -2.39 -0.04 0.00 0.00 175.50 173.07 2wrj n HIS 130 N 5.67 0.00 -3.63 0.54 1.44 -1.26 -5.14 115.22 112.83 2wrj n HIS 130 Ca 0.67 0.00 -0.40 0.00 -2.01 0.00 0.00 57.72 55.99 2wrj n HIS 130 Cb 0.15 0.00 -0.10 0.00 0.12 0.00 0.00 29.99 30.15 2wrj n HIS 130 CO 0.00 0.00 0.00 -1.14 -2.81 0.00 0.00 176.34 172.39 2wrj s GLN 131 N -0.12 2.56 0.00 -1.40 2.00 -1.26 -4.81 119.66 116.62 2wrj s GLN 131 Ca 0.00 -1.47 0.00 0.00 -2.00 0.00 0.00 55.36 51.89 2wrj s GLN 131 Cb 0.00 -3.74 0.00 0.00 0.80 0.00 0.00 33.01 30.07 2wrj s GLN 131 CO 0.00 -0.94 0.17 0.00 -0.50 0.00 0.00 175.29 174.02 2wrj n ALA 132 N 4.88 0.98 0.00 1.58 0.00 -1.26 -5.11 120.51 121.58 2wrj n ALA 132 Ca -0.10 -0.17 0.00 0.00 0.00 0.00 0.00 53.44 53.17 2wrj n ALA 132 Cb 0.43 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.88 2wrj n ALA 132 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 2wrj n GLN 133 N -0.06 -0.10 0.00 0.00 7.27 -1.26 -5.04 117.38 118.18 2wrj n GLN 133 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.07 2wrj n GLN 133 Cb 0.13 0.00 0.00 0.00 2.41 0.00 0.00 30.24 32.78 2wrj n GLN 133 CO 0.00 0.00 0.00 2.89 0.07 0.00 0.00 177.06 180.02 2wrj n ARG 134 N -1.90 0.00 -0.29 3.69 1.85 -1.26 -4.86 116.66 113.89 2wrj n ARG 134 Ca 0.00 0.00 -0.15 0.00 -1.00 0.00 0.00 57.85 56.70 2wrj n ARG 134 Cb 0.00 0.00 -0.03 0.00 -1.05 0.00 0.00 32.46 31.38 2wrj n ARG 134 CO 0.00 0.00 0.00 -2.30 -0.01 0.00 0.00 177.63 175.32 2wrj n PRO 135 N 0.00 0.41 -0.48 2.89 -0.02 -1.26 -4.44 135.00 132.11 2wrj n PRO 135 Ca 0.00 -0.83 -0.18 0.00 -2.02 0.00 0.00 63.50 60.47 2wrj n PRO 135 Cb 0.00 -2.23 -0.02 0.00 -0.02 0.00 0.00 33.50 31.23 2wrj n PRO 135 CO 0.00 0.00 0.00 -1.91 1.98 0.00 0.00 175.50 175.57 2wrj n GLU 136 N 5.62 0.00 -1.46 -0.52 2.13 -1.26 -4.27 120.64 120.88 2wrj n GLU 136 Ca 0.20 0.00 0.00 0.00 0.66 0.00 0.00 57.16 58.02 2wrj n GLU 136 Cb 0.13 -0.42 0.00 0.00 0.27 0.00 0.00 31.44 31.42 2wrj n GLU 136 CO 0.00 0.00 0.00 1.63 -0.41 0.00 0.00 177.13 178.35 2wrj n LYS 137 N 0.42 2.19 -3.02 5.31 5.02 0.20 -4.84 118.16 123.44 2wrj n LYS 137 Ca 0.06 0.00 -0.17 0.00 -2.02 0.00 0.00 58.31 56.19 2wrj n LYS 137 Cb 0.05 0.00 -0.01 0.00 -0.02 0.00 0.00 35.03 35.05 2wrj n LYS 137 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 2wrj n LEU 138 N 0.00 -0.77 0.00 -0.35 4.77 -1.26 -4.82 117.00 114.57 2wrj n LEU 138 Ca 0.00 -4.30 0.00 0.00 -0.03 0.00 0.00 56.01 51.68 2wrj n LEU 138 Cb 0.00 0.75 0.00 0.00 -2.33 0.00 0.00 43.42 41.84 2wrj n LEU 138 CO 0.00 2.11 0.00 1.21 -1.33 0.00 0.00 177.39 179.38