#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wrj n ALA 4 N 0.00 0.00 -0.08 6.98 0.00 -1.26 -4.01 120.51 122.14 2wrj n ALA 4 Ca 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 53.44 53.24 2wrj n ALA 4 Cb 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 19.45 19.32 2wrj n ALA 4 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 2wrj n TYR 5 N 0.00 0.53 0.15 0.00 4.02 -1.26 -4.36 117.16 116.23 2wrj n TYR 5 Ca 0.00 0.12 0.04 0.00 -0.01 0.00 0.00 57.90 58.05 2wrj n TYR 5 Cb 0.00 -1.07 0.19 0.00 -0.02 0.00 0.00 39.34 38.45 2wrj n TYR 5 CO 0.00 0.00 0.00 -0.25 -1.01 0.00 0.00 176.86 175.60 2wrj n ASP 6 N -3.49 0.18 0.23 7.72 8.00 -1.26 -2.27 116.55 125.66 2wrj n ASP 6 Ca -0.41 0.41 -0.11 0.00 0.71 0.00 0.00 54.79 55.39 2wrj n ASP 6 Cb 0.98 -0.28 -0.05 0.00 -0.02 0.00 0.00 41.12 41.75 2wrj n ASP 6 CO 0.00 0.00 0.00 0.58 -0.39 0.00 0.00 177.20 177.39 2wrj h VAL 7 N 0.00 0.00 -3.58 2.53 2.07 -1.91 -3.42 116.25 111.94 2wrj h VAL 7 Ca 0.00 0.00 -0.52 0.00 0.82 0.00 0.00 66.70 67.00 2wrj h VAL 7 Cb 0.95 0.00 0.01 0.00 -1.52 0.00 0.00 31.29 30.73 2wrj h VAL 7 CO 0.00 0.00 0.51 -0.63 0.02 0.00 0.00 177.57 177.47 2wrj s ILE 8 N -4.60 3.67 -0.17 4.57 1.09 -0.96 -1.55 121.20 123.25 2wrj s ILE 8 Ca -0.10 1.47 -0.09 0.00 -1.10 0.00 0.00 60.65 60.83 2wrj s ILE 8 Cb 0.02 -3.94 -0.07 0.00 -1.06 0.00 0.00 42.46 37.40 2wrj s ILE 8 CO 0.33 0.27 -0.23 0.18 -0.10 0.00 0.00 174.94 175.39 2wrj n LEU 9 N 2.18 1.29 0.00 2.97 4.77 0.09 -4.95 117.00 123.34 2wrj n LEU 9 Ca 0.03 0.22 0.00 0.00 -0.03 0.00 0.00 56.01 56.23 2wrj n LEU 9 Cb 0.45 -0.53 0.00 0.00 -2.33 0.00 0.00 43.42 41.01 2wrj n LEU 9 CO 0.55 0.29 0.00 0.00 -1.33 0.00 0.00 177.39 176.89 2wrj n ALA 10 N -3.83 0.00 -3.95 -1.18 0.00 -1.21 -5.03 120.51 105.31 2wrj n ALA 10 Ca -0.33 0.00 -0.26 0.00 0.00 0.00 0.00 53.44 52.86 2wrj n ALA 10 Cb 0.71 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 20.15 2wrj n ALA 10 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 2wrj n PRO 11 N 0.00 0.79 0.00 0.00 -0.04 -1.26 -3.06 135.00 131.43 2wrj n PRO 11 Ca 0.00 -3.06 0.00 0.00 -0.04 0.00 0.00 63.50 60.40 2wrj n PRO 11 Cb 0.00 0.40 0.00 0.00 -0.04 0.00 0.00 33.50 33.86 2wrj n PRO 11 CO 0.00 0.00 0.00 1.33 -0.04 0.00 0.00 175.50 176.79 2wrj n VAL 12 N -1.56 0.00 -1.59 0.52 0.24 -0.91 -4.34 118.33 110.68 2wrj n VAL 12 Ca -0.04 0.67 0.00 0.00 -2.04 0.00 0.00 64.34 62.93 2wrj n VAL 12 Cb 0.55 -1.11 0.00 0.00 -1.47 0.00 0.00 33.84 31.81 2wrj n VAL 12 CO 0.00 0.00 0.00 0.18 -2.14 0.00 0.00 176.83 174.87 2wrj n LEU 13 N -0.49 -0.96 -3.54 1.34 4.77 -1.26 -4.88 117.00 111.98 2wrj n LEU 13 Ca 0.00 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 55.85 2wrj n LEU 13 Cb 0.00 -0.37 -0.04 0.00 -2.33 0.00 0.00 43.42 40.68 2wrj n LEU 13 CO 0.00 0.00 0.30 -0.44 -1.33 0.00 0.00 177.39 175.92 2wrj s SER 14 N -2.74 -0.45 0.16 -1.43 0.01 -1.26 -4.97 113.70 103.02 2wrj s SER 14 Ca 0.00 0.07 -0.30 0.00 1.31 0.00 0.00 55.95 57.03 2wrj s SER 14 Cb 0.00 0.52 -0.05 0.00 0.21 0.00 0.00 66.02 66.70 2wrj s SER 14 CO 0.00 -0.80 1.51 1.21 0.41 0.00 0.00 173.24 175.57 2wrj n GLU 15 N 0.11 -0.42 -0.14 12.44 4.07 -1.26 0.72 120.64 136.15 2wrj n GLU 15 Ca -0.18 1.48 -0.11 0.00 -0.06 0.00 0.00 57.16 58.30 2wrj n GLU 15 Cb 0.62 -2.18 -0.01 0.00 -0.06 0.00 0.00 31.44 29.81 2wrj n GLU 15 CO 0.00 0.00 0.00 -0.22 -0.06 0.00 0.00 177.13 176.85 2wrj h LYS 16 N 0.00 0.82 -0.43 5.31 3.64 -1.99 -2.82 116.57 121.10 2wrj h LYS 16 Ca 0.17 -0.32 0.09 0.00 -1.27 0.00 0.00 60.65 59.32 2wrj h LYS 16 Cb 0.41 -0.04 -0.09 0.00 -0.41 0.00 0.00 32.23 32.10 2wrj h LYS 16 CO -0.92 0.94 -0.18 0.00 -2.27 0.00 0.00 179.45 177.02 2wrj h ALA 17 N 0.85 0.16 0.12 5.00 0.00 -0.56 -3.07 119.26 121.76 2wrj h ALA 17 Ca 0.11 0.16 -0.01 0.00 0.00 0.00 0.00 54.91 55.17 2wrj h ALA 17 Cb 0.64 0.46 0.00 0.00 0.00 0.00 0.00 17.79 18.89 2wrj h ALA 17 CO 0.04 -0.53 -0.06 1.88 0.00 0.00 0.00 179.25 180.59 2wrj h TYR 18 N -0.09 -0.15 0.00 0.00 0.05 0.33 -2.91 116.97 114.20 2wrj h TYR 18 Ca 0.21 -0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.99 2wrj h TYR 18 Cb 0.41 0.05 0.00 0.00 1.01 0.00 0.00 36.73 38.20 2wrj h TYR 18 CO -0.44 0.21 0.18 0.00 -1.05 0.00 0.00 178.16 177.06 2wrj n ALA 19 N -2.36 0.55 0.10 3.88 0.00 -1.07 0.22 120.51 121.84 2wrj n ALA 19 Ca -0.09 0.00 0.04 0.00 0.00 0.00 0.00 53.44 53.40 2wrj n ALA 19 Cb 0.22 -0.48 -0.01 0.00 0.00 0.00 0.00 19.45 19.19 2wrj n ALA 19 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 2wrj h GLY 20 N 0.00 0.00 1.92 0.00 0.00 -1.49 -3.29 103.07 100.22 2wrj h GLY 20 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 2wrj h GLY 20 CO 0.00 0.00 0.03 0.69 0.00 0.00 0.00 176.54 177.26 2wrj n PHE 21 N -2.98 0.50 0.00 5.60 0.99 0.60 -2.90 117.46 119.27 2wrj n PHE 21 Ca -0.03 0.26 0.00 0.00 -0.00 0.00 0.00 57.45 57.68 2wrj n PHE 21 Cb 0.72 -0.90 0.00 0.00 -1.00 0.00 0.00 39.48 38.30 2wrj n PHE 21 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 2wrj n ALA 22 N -1.68 0.00 -1.40 4.37 0.00 -1.24 -4.68 120.51 115.89 2wrj n ALA 22 Ca -0.01 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 53.13 2wrj n ALA 22 Cb 0.05 0.03 0.20 0.00 0.00 0.00 0.00 19.45 19.73 2wrj n ALA 22 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 2wrj s GLU 23 N -0.87 -0.14 -0.79 0.00 8.01 -1.16 -4.79 118.70 118.95 2wrj s GLU 23 Ca 0.00 -0.04 -0.11 0.00 0.01 0.00 0.00 54.97 54.83 2wrj s GLU 23 Cb 0.00 -1.72 -0.09 0.00 -4.31 0.00 0.00 34.13 28.01 2wrj s GLU 23 CO 0.00 -3.00 1.97 0.41 0.01 0.00 0.00 175.26 174.65 2wrj n GLY 24 N -1.94 2.80 2.84 -1.39 0.00 -1.26 -4.70 105.19 101.55 2wrj n GLY 24 Ca 0.12 -0.93 -0.29 0.00 0.00 0.00 0.00 46.02 44.92 2wrj n GLY 24 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wrj s LYS 25 N 4.09 1.93 -0.14 1.61 1.02 -1.14 -0.53 119.74 126.58 2wrj s LYS 25 Ca 0.43 -2.72 -0.12 0.00 0.02 0.00 0.00 55.97 53.58 2wrj s LYS 25 Cb 0.11 -3.02 -0.05 0.00 -0.52 0.00 0.00 37.83 34.36 2wrj s LYS 25 CO 0.02 -1.20 0.24 0.71 -0.92 0.00 0.00 175.35 174.20 2wrj s TYR 26 N -0.55 3.51 -0.38 3.18 1.51 -0.63 -3.57 117.35 120.43 2wrj s TYR 26 Ca 0.21 0.58 0.01 0.00 -1.01 0.00 0.00 57.07 56.86 2wrj s TYR 26 Cb -0.16 -2.22 0.12 0.00 -0.11 0.00 0.00 41.96 39.59 2wrj s TYR 26 CO -0.07 0.40 0.16 -0.08 -1.11 0.00 0.00 175.55 174.85 2wrj s THR 27 N -0.04 1.28 0.27 -0.71 -1.32 -1.26 0.24 115.64 114.10 2wrj s THR 27 Ca 0.15 -2.05 0.10 0.00 -1.21 0.00 0.00 61.69 58.68 2wrj s THR 27 Cb -0.13 -1.93 -0.05 0.00 -1.51 0.00 0.00 72.50 68.89 2wrj s THR 27 CO 0.04 -0.77 -0.06 0.72 -2.21 0.00 0.00 174.62 172.33 2wrj s PHE 28 N 0.94 2.57 0.10 9.09 -0.12 -1.01 -2.14 117.98 127.39 2wrj s PHE 28 Ca 0.14 -0.27 -0.31 0.00 -0.05 0.00 0.00 56.93 56.44 2wrj s PHE 28 Cb -0.21 -1.15 -0.09 0.00 -0.63 0.00 0.00 43.02 40.95 2wrj s PHE 28 CO -0.11 0.64 1.63 -1.58 -0.05 0.00 0.00 175.22 175.75 2wrj s TRP 29 N -2.39 2.59 0.42 3.49 0.52 -1.17 -2.37 118.94 120.02 2wrj s TRP 29 Ca 0.31 0.40 0.02 0.00 0.02 0.00 0.00 56.10 56.85 2wrj s TRP 29 Cb -0.06 -3.96 0.02 0.00 -1.15 0.00 0.00 33.47 28.32 2wrj s TRP 29 CO 0.18 -3.75 0.13 1.33 0.02 0.00 0.00 176.95 174.86 2wrj n VAL 30 N 4.52 0.00 -2.69 4.03 0.24 -1.09 -0.74 118.33 122.61 2wrj n VAL 30 Ca 0.15 -1.84 -0.43 0.00 -2.04 0.00 0.00 64.34 60.19 2wrj n VAL 30 Cb 0.40 0.18 -0.02 0.00 -1.47 0.00 0.00 33.84 32.92 2wrj n VAL 30 CO 0.00 0.00 0.00 -2.28 -2.14 0.00 0.00 176.83 172.41 2wrj s HIS 31 N -2.34 3.41 0.11 6.34 2.46 -0.60 -4.03 115.29 120.64 2wrj s HIS 31 Ca 0.10 1.50 -0.21 0.00 0.47 0.00 0.00 55.06 56.93 2wrj s HIS 31 Cb -0.01 -3.22 -0.05 0.00 -0.13 0.00 0.00 32.58 29.17 2wrj s HIS 31 CO 0.06 -0.37 1.21 -0.35 -2.47 0.00 0.00 174.74 172.83 2wrj n PRO 32 N 5.76 -0.29 0.00 2.88 -0.04 -1.26 0.42 135.00 142.46 2wrj n PRO 32 Ca 0.10 1.19 0.00 0.00 -0.04 0.00 0.00 63.50 64.76 2wrj n PRO 32 Cb 0.47 -1.76 0.00 0.00 -0.04 0.00 0.00 33.50 32.17 2wrj n PRO 32 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 2wrj n LYS 33 N -4.57 0.36 -2.27 0.54 4.76 -1.26 -4.78 118.16 110.93 2wrj n LYS 33 Ca 0.01 0.00 -0.29 0.00 -2.87 0.00 0.00 58.31 55.16 2wrj n LYS 33 Cb 0.17 -1.05 0.00 0.00 -1.84 0.00 0.00 35.03 32.31 2wrj n LYS 33 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 2wrj s ALA 34 N -1.70 3.26 0.15 7.82 0.00 0.17 -5.07 121.76 126.39 2wrj s ALA 34 Ca 0.00 -0.31 0.03 0.00 0.00 0.00 0.00 51.96 51.69 2wrj s ALA 34 Cb 0.00 -2.82 -0.04 0.00 0.00 0.00 0.00 23.12 20.26 2wrj s ALA 34 CO 0.00 -0.51 0.23 0.99 0.00 0.00 0.00 175.76 176.46 2wrj s THR 35 N -2.95 5.01 -2.00 0.00 2.01 -1.26 -4.96 115.64 111.49 2wrj s THR 35 Ca 0.51 -0.83 0.15 0.00 0.31 0.00 0.00 61.69 61.82 2wrj s THR 35 Cb -0.11 -3.57 0.42 0.00 0.01 0.00 0.00 72.50 69.25 2wrj s THR 35 CO 0.49 -0.10 1.45 2.29 -0.69 0.00 0.00 174.62 178.07 2wrj n LYS 36 N -0.47 0.85 -0.07 4.92 2.85 -1.26 0.11 118.16 125.09 2wrj n LYS 36 Ca -0.07 0.00 -0.09 0.00 -1.05 0.00 0.00 58.31 57.09 2wrj n LYS 36 Cb 0.54 -1.27 -0.07 0.00 -0.65 0.00 0.00 35.03 33.58 2wrj n LYS 36 CO 0.00 0.00 0.00 2.41 -0.05 0.00 0.00 177.40 179.76 2wrj n THR 37 N -0.77 0.82 -0.31 0.58 -1.04 -1.26 -3.49 114.28 108.81 2wrj n THR 37 Ca 0.11 -0.35 -0.05 0.00 -2.04 0.00 0.00 64.05 61.72 2wrj n THR 37 Cb 0.05 -0.95 0.07 0.00 -1.82 0.00 0.00 70.33 67.69 2wrj n THR 37 CO 0.00 0.00 0.00 -0.08 -0.64 0.00 0.00 175.07 174.35 2wrj h GLU 38 N 0.00 1.17 0.37 -2.82 4.81 -1.71 -2.62 114.58 113.78 2wrj h GLU 38 Ca -0.32 -0.15 -0.02 0.00 -0.13 0.00 0.00 59.36 58.74 2wrj h GLU 38 Cb 1.55 -0.22 0.00 0.00 0.63 0.00 0.00 28.75 30.71 2wrj h GLU 38 CO -0.04 0.87 -0.18 0.82 -0.73 0.00 0.00 179.01 179.75 2wrj h ILE 39 N 1.16 0.64 -0.07 2.32 1.08 0.57 -3.01 117.51 120.19 2wrj h ILE 39 Ca 0.29 -0.08 0.01 0.00 -0.39 0.00 0.00 64.86 64.69 2wrj h ILE 39 Cb 0.05 0.68 -0.01 0.00 -3.07 0.00 0.00 36.82 34.48 2wrj h ILE 39 CO -0.04 0.02 -0.04 1.17 -0.69 0.00 0.00 178.15 178.56 2wrj n LYS 40 N -5.29 -0.03 -0.00 2.37 4.81 -1.00 -2.48 118.16 116.54 2wrj n LYS 40 Ca -0.11 1.02 -0.09 0.00 -0.87 0.00 0.00 58.31 58.27 2wrj n LYS 40 Cb 0.23 -1.53 -0.06 0.00 0.02 0.00 0.00 35.03 33.69 2wrj n LYS 40 CO 0.00 0.00 0.00 -0.91 1.17 0.00 0.00 177.40 177.66 2wrj h ASN 41 N 0.00 -0.98 0.00 3.14 -0.26 -1.61 -1.47 115.58 114.39 2wrj h ASN 41 Ca 0.01 0.12 0.00 0.00 -0.56 0.00 0.00 56.30 55.87 2wrj h ASN 41 Cb 0.03 0.38 0.00 0.00 -1.06 0.00 0.00 38.32 37.67 2wrj h ASN 41 CO -0.07 -0.28 0.00 0.00 -1.06 0.00 0.00 177.43 176.03 2wrj n ALA 42 N -2.81 0.59 0.00 -0.83 0.00 -1.04 0.11 120.51 116.53 2wrj n ALA 42 Ca -0.04 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.40 2wrj n ALA 42 Cb 0.22 -0.57 0.00 0.00 0.00 0.00 0.00 19.45 19.09 2wrj n ALA 42 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 2wrj n VAL 43 N 0.31 0.00 1.03 0.00 0.31 -0.61 -4.56 118.33 114.81 2wrj n VAL 43 Ca 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 64.34 64.34 2wrj n VAL 43 Cb 0.00 -0.71 0.03 0.00 -0.91 0.00 0.00 33.84 32.26 2wrj n VAL 43 CO 0.00 0.00 0.00 -1.84 -1.32 0.00 0.00 176.83 173.67 2wrj n GLU 44 N -2.52 0.52 -2.04 5.55 0.28 0.12 -2.07 120.64 120.47 2wrj n GLU 44 Ca 0.00 0.00 -0.00 0.00 -0.16 0.00 0.00 57.16 57.00 2wrj n GLU 44 Cb 0.16 -1.03 0.03 0.00 1.43 0.00 0.00 31.44 32.03 2wrj n GLU 44 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 177.13 177.22 2wrj n THR 45 N -0.53 0.41 -0.75 3.84 -2.24 -0.86 -3.86 114.28 110.30 2wrj n THR 45 Ca 0.01 -1.45 0.00 0.00 -2.27 0.00 0.00 64.05 60.34 2wrj n THR 45 Cb 0.00 1.01 0.00 0.00 -2.10 0.00 0.00 70.33 69.25 2wrj n THR 45 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2wrj n ALA 46 N -0.28 0.00 -1.44 6.98 0.00 -0.88 -4.75 120.51 120.14 2wrj n ALA 46 Ca -0.03 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.41 2wrj n ALA 46 Cb 0.91 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.36 2wrj n ALA 46 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 2wrj n PHE 47 N 0.00 0.00 -4.07 0.00 3.01 -0.95 -5.03 117.46 110.42 2wrj n PHE 47 Ca 0.00 0.00 -0.45 0.00 1.01 0.00 0.00 57.45 58.01 2wrj n PHE 47 Cb 0.07 0.03 0.02 0.00 -0.01 0.00 0.00 39.48 39.59 2wrj n PHE 47 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 2wrj n LYS 48 N 0.00 -0.28 -4.53 -1.08 5.02 -1.22 -4.97 118.16 111.10 2wrj n LYS 48 Ca 0.00 0.06 -0.28 0.00 -2.02 0.00 0.00 58.31 56.07 2wrj n LYS 48 Cb 0.29 -2.29 -0.07 0.00 -0.02 0.00 0.00 35.03 32.94 2wrj n LYS 48 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 2wrj n VAL 49 N -4.84 0.00 -4.55 -0.18 0.24 -1.25 -4.96 118.33 102.80 2wrj n VAL 49 Ca -0.12 -2.41 -0.33 0.00 -2.04 0.00 0.00 64.34 59.45 2wrj n VAL 49 Cb 0.54 0.72 -0.16 0.00 -1.47 0.00 0.00 33.84 33.47 2wrj n VAL 49 CO 0.00 0.00 0.00 -0.75 -2.14 0.00 0.00 176.83 173.94 2wrj s LYS 50 N -3.68 3.17 -0.29 7.34 2.20 -1.26 -4.08 119.74 123.15 2wrj s LYS 50 Ca 0.13 -0.77 -0.17 0.00 -0.36 0.00 0.00 55.97 54.80 2wrj s LYS 50 Cb 0.01 -2.59 -0.03 0.00 -1.51 0.00 0.00 37.83 33.71 2wrj s LYS 50 CO 0.09 0.00 0.46 0.08 -0.36 0.00 0.00 175.35 175.63 2wrj s VAL 51 N 0.83 5.10 -0.15 4.02 1.01 -1.26 -1.23 120.40 128.71 2wrj s VAL 51 Ca -0.05 0.63 0.16 0.00 0.00 0.00 0.00 61.98 62.72 2wrj s VAL 51 Cb -0.15 -3.81 -0.24 0.00 0.00 0.00 0.00 36.38 32.17 2wrj s VAL 51 CO -0.01 0.04 0.25 0.52 0.00 0.00 0.00 175.10 175.91 2wrj n VAL 52 N 5.20 1.45 -3.85 2.92 0.31 -0.04 -4.93 118.33 119.39 2wrj n VAL 52 Ca -0.06 -0.84 -0.12 0.00 -0.01 0.00 0.00 64.34 63.31 2wrj n VAL 52 Cb 0.50 -0.63 -0.13 0.00 -0.91 0.00 0.00 33.84 32.67 2wrj n VAL 52 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 2wrj s LYS 53 N -2.53 0.17 -0.11 5.55 2.47 -1.23 -5.00 119.74 119.06 2wrj s LYS 53 Ca -0.08 0.06 -0.03 0.00 -1.56 0.00 0.00 55.97 54.36 2wrj s LYS 53 Cb 0.07 0.08 0.04 0.00 -1.46 0.00 0.00 37.83 36.55 2wrj s LYS 53 CO 0.83 -0.03 0.04 0.08 0.16 0.00 0.00 175.35 176.43 2wrj s VAL 54 N -0.15 0.23 -0.09 4.02 1.01 -1.26 0.55 120.40 124.70 2wrj s VAL 54 Ca -0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 61.98 61.90 2wrj s VAL 54 Cb -0.02 -0.59 -0.03 0.00 0.00 0.00 0.00 36.38 35.74 2wrj s VAL 54 CO 0.00 0.02 -0.00 0.20 0.00 0.00 0.00 175.10 175.32 2wrj s ASN 55 N 2.01 5.18 0.26 3.32 0.02 -0.25 -4.99 114.94 120.50 2wrj s ASN 55 Ca 0.03 0.11 0.01 0.00 -1.02 0.00 0.00 52.86 51.99 2wrj s ASN 55 Cb -0.14 -1.50 -0.05 0.00 0.02 0.00 0.00 41.25 39.58 2wrj s ASN 55 CO -0.06 0.35 0.09 0.28 0.02 0.00 0.00 177.10 177.78 2wrj s THR 56 N -0.73 0.59 -0.27 1.60 -1.32 -1.26 -0.66 115.64 113.60 2wrj s THR 56 Ca 0.11 -2.00 -0.38 0.00 -1.21 0.00 0.00 61.69 58.22 2wrj s THR 56 Cb -0.12 -2.64 0.16 0.00 -1.51 0.00 0.00 72.50 68.39 2wrj s THR 56 CO 0.02 -0.01 1.35 -1.48 -2.21 0.00 0.00 174.62 172.29 2wrj s LEU 57 N -3.32 -0.04 0.82 9.08 -0.00 -1.14 -5.01 118.68 119.07 2wrj s LEU 57 Ca 0.38 0.00 -0.06 0.00 -0.00 0.00 0.00 54.13 54.45 2wrj s LEU 57 Cb 0.08 1.11 0.17 0.00 -0.00 0.00 0.00 46.19 47.54 2wrj s LEU 57 CO 0.14 -0.06 1.13 -1.00 -0.00 0.00 0.00 176.35 176.55 2wrj s HIS 58 N -2.08 1.33 -0.32 3.48 3.76 -1.26 -3.26 115.29 116.94 2wrj s HIS 58 Ca 0.11 -0.17 0.03 0.00 -0.15 0.00 0.00 55.06 54.89 2wrj s HIS 58 Cb -0.01 -3.38 0.17 0.00 1.11 0.00 0.00 32.58 30.46 2wrj s HIS 58 CO -0.03 -2.14 0.45 0.08 -0.85 0.00 0.00 174.74 172.25 2wrj s VAL 59 N -3.43 -0.66 -0.10 -0.90 1.01 -0.82 -4.79 120.40 110.71 2wrj s VAL 59 Ca 0.70 -0.36 -0.32 0.00 0.00 0.00 0.00 61.98 62.01 2wrj s VAL 59 Cb -0.04 -0.81 -0.10 0.00 0.00 0.00 0.00 36.38 35.44 2wrj s VAL 59 CO 0.48 -0.28 2.01 -1.14 0.00 0.00 0.00 175.10 176.17 2wrj n ARG 60 N 5.04 2.24 -1.71 2.72 0.63 -1.26 -2.60 116.66 121.71 2wrj n ARG 60 Ca 0.04 0.77 -0.42 0.00 -0.92 0.00 0.00 57.85 57.33 2wrj n ARG 60 Cb 0.50 -2.85 -0.03 0.00 0.45 0.00 0.00 32.46 30.53 2wrj n ARG 60 CO 0.00 0.00 0.00 0.20 -2.51 0.00 0.00 177.63 175.32 2wrj s GLY 61 N 5.33 1.33 0.19 5.14 0.00 -1.25 -4.90 107.32 113.16 2wrj s GLY 61 Ca 0.95 1.19 -0.33 0.00 0.00 0.00 0.00 44.72 46.53 2wrj s GLY 61 CO 0.46 3.46 1.44 0.28 0.00 0.00 0.00 173.10 178.74 2wrj n LYS 62 N 7.67 1.91 -3.10 2.90 5.02 -1.26 -4.16 118.16 127.14 2wrj n LYS 62 Ca 0.21 0.69 -0.40 0.00 -2.02 0.00 0.00 58.31 56.79 2wrj n LYS 62 Cb 0.42 -2.37 -0.05 0.00 -0.02 0.00 0.00 35.03 33.01 2wrj n LYS 62 CO 0.00 0.00 0.00 -1.59 -0.52 0.00 0.00 177.40 175.29 2wrj s LYS 63 N 0.16 4.36 0.12 1.97 -2.85 -1.26 -1.07 119.74 121.17 2wrj s LYS 63 Ca 0.74 0.75 0.05 0.00 -1.00 0.00 0.00 55.97 56.51 2wrj s LYS 63 Cb -0.71 -3.48 -0.04 0.00 -2.06 0.00 0.00 37.83 31.54 2wrj s LYS 63 CO 0.45 -0.01 -0.11 0.15 0.10 0.00 0.00 175.35 175.93 2wrj s LYS 64 N 1.10 0.97 0.36 1.78 1.02 -0.78 -4.95 119.74 119.24 2wrj s LYS 64 Ca 0.34 -1.27 0.08 0.00 0.02 0.00 0.00 55.97 55.13 2wrj s LYS 64 Cb -0.17 -0.69 -0.03 0.00 -0.52 0.00 0.00 37.83 36.42 2wrj s LYS 64 CO 0.15 0.11 0.31 0.50 -0.92 0.00 0.00 175.35 175.49 2wrj s ARG 65 N -3.01 2.65 -0.32 1.68 3.52 -1.26 -1.73 118.95 120.48 2wrj s ARG 65 Ca 0.10 -1.38 0.06 0.00 -0.13 0.00 0.00 55.73 54.37 2wrj s ARG 65 Cb -0.02 -2.43 0.19 0.00 -1.56 0.00 0.00 34.95 31.13 2wrj s ARG 65 CO 0.01 0.02 0.55 -1.17 -0.81 0.00 0.00 175.30 173.90 2wrj s LEU 66 N -4.02 -1.38 0.00 -0.88 0.20 -0.59 -4.97 118.68 107.05 2wrj s LEU 66 Ca 0.43 -0.22 0.00 0.00 0.69 0.00 0.00 54.13 55.03 2wrj s LEU 66 Cb -0.05 1.77 0.00 0.00 -0.43 0.00 0.00 46.19 47.48 2wrj s LEU 66 CO 0.27 -0.28 0.00 0.61 -0.29 0.00 0.00 176.35 176.66 2wrj n GLY 67 N 5.13 1.66 0.15 7.98 0.00 -1.26 -1.87 105.19 116.99 2wrj n GLY 67 Ca 0.06 -0.57 0.00 0.00 0.00 0.00 0.00 46.02 45.51 2wrj n GLY 67 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 2wrj n ARG 68 N 6.50 0.91 -4.02 1.61 -4.01 -1.26 -4.65 116.66 111.74 2wrj n ARG 68 Ca 0.00 0.00 -0.34 0.00 -1.04 0.00 0.00 57.85 56.47 2wrj n ARG 68 Cb 0.00 -1.14 -0.15 0.00 -3.04 0.00 0.00 32.46 28.13 2wrj n ARG 68 CO 0.00 0.00 0.00 0.71 -3.04 0.00 0.00 177.63 175.30 2wrj s TYR 69 N -1.69 2.98 -0.10 2.89 1.51 -0.78 -5.10 117.35 117.05 2wrj s TYR 69 Ca 0.00 -1.58 -0.03 0.00 -1.01 0.00 0.00 57.07 54.45 2wrj s TYR 69 Cb 0.00 -2.01 -0.03 0.00 -0.11 0.00 0.00 41.96 39.81 2wrj s TYR 69 CO 0.00 -0.75 0.00 -1.17 -1.11 0.00 0.00 175.55 172.53 2wrj s LEU 70 N 1.31 3.56 0.00 -1.29 0.20 -1.26 -1.54 118.68 119.66 2wrj s LEU 70 Ca 0.02 0.10 0.00 0.00 0.69 0.00 0.00 54.13 54.94 2wrj s LEU 70 Cb -0.15 -1.83 0.00 0.00 -0.43 0.00 0.00 46.19 43.78 2wrj s LEU 70 CO -0.07 0.33 0.00 0.61 -0.29 0.00 0.00 176.35 176.93 2wrj n GLY 71 N 2.45 4.56 3.14 7.98 0.00 -0.71 -5.02 105.19 117.60 2wrj n GLY 71 Ca -0.18 -1.25 -0.12 0.00 0.00 0.00 0.00 46.02 44.47 2wrj n GLY 71 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wrj s LYS 72 N 0.89 0.49 0.21 1.61 1.02 -1.26 -1.87 119.74 120.84 2wrj s LYS 72 Ca 0.00 -0.20 -0.22 0.00 0.02 0.00 0.00 55.97 55.57 2wrj s LYS 72 Cb 0.00 0.21 -0.08 0.00 -0.52 0.00 0.00 37.83 37.44 2wrj s LYS 72 CO 0.00 -0.12 0.75 1.03 -0.92 0.00 0.00 175.35 176.10 2wrj s ARG 73 N -1.07 4.37 0.56 1.68 0.52 -0.23 -4.90 118.95 119.87 2wrj s ARG 73 Ca -0.12 0.99 -0.21 0.00 -0.52 0.00 0.00 55.73 55.88 2wrj s ARG 73 Cb -0.06 -2.99 -0.05 0.00 0.52 0.00 0.00 34.95 32.37 2wrj s ARG 73 CO 0.02 0.44 1.14 -0.35 0.02 0.00 0.00 175.30 176.57 2wrj n PRO 74 N 0.98 1.28 -2.80 3.54 -0.04 -1.26 -3.85 135.00 132.84 2wrj n PRO 74 Ca -0.03 0.48 -0.41 0.00 -0.04 0.00 0.00 63.50 63.50 2wrj n PRO 74 Cb 0.50 -2.32 -0.05 0.00 -0.04 0.00 0.00 33.50 31.59 2wrj n PRO 74 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 2wrj s ASP 75 N -1.05 7.42 0.30 3.54 1.11 -1.26 -4.05 116.67 122.67 2wrj s ASP 75 Ca 0.73 1.70 0.00 0.00 0.18 0.00 0.00 52.55 55.16 2wrj s ASP 75 Cb -0.44 -2.55 0.00 0.00 1.07 0.00 0.00 42.92 41.00 2wrj s ASP 75 CO 0.49 -0.03 0.01 0.54 1.18 0.00 0.00 175.17 177.36 2wrj n ARG 76 N 2.72 1.27 -3.11 8.23 3.00 -1.07 -4.90 116.66 122.80 2wrj n ARG 76 Ca 0.01 -2.15 -0.19 0.00 -0.01 0.00 0.00 57.85 55.51 2wrj n ARG 76 Cb 0.49 0.56 -0.05 0.00 0.00 0.00 0.00 32.46 33.46 2wrj n ARG 76 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.63 178.80 2wrj n LYS 77 N -0.76 0.51 -0.92 5.56 4.81 -1.26 -1.95 118.16 124.15 2wrj n LYS 77 Ca -0.12 -2.74 -0.32 0.00 -0.87 0.00 0.00 58.31 54.25 2wrj n LYS 77 Cb 0.37 -1.46 0.14 0.00 0.02 0.00 0.00 35.03 34.11 2wrj n LYS 77 CO 0.00 0.00 0.00 0.36 1.17 0.00 0.00 177.40 178.93 2wrj n LYS 78 N 2.23 -0.11 -3.64 1.64 2.85 -1.20 -2.66 118.16 117.27 2wrj n LYS 78 Ca 0.22 0.04 -0.06 0.00 -1.05 0.00 0.00 58.31 57.46 2wrj n LYS 78 Cb 0.53 -2.37 -0.07 0.00 -0.65 0.00 0.00 35.03 32.47 2wrj n LYS 78 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 2wrj s ALA 79 N -2.34 -1.90 0.10 0.58 0.00 -1.00 -2.88 121.76 114.32 2wrj s ALA 79 Ca 0.70 2.42 -0.07 0.00 0.00 0.00 0.00 51.96 55.00 2wrj s ALA 79 Cb -0.26 -1.47 -0.06 0.00 0.00 0.00 0.00 23.12 21.33 2wrj s ALA 79 CO 0.55 -0.44 0.38 0.96 0.00 0.00 0.00 175.76 177.21 2wrj s ILE 80 N 1.77 5.14 -0.05 0.00 -4.36 0.17 -2.42 121.20 121.45 2wrj s ILE 80 Ca -0.10 0.25 0.03 0.00 -0.26 0.00 0.00 60.65 60.57 2wrj s ILE 80 Cb -0.06 -3.63 0.01 0.00 1.25 0.00 0.00 42.46 40.04 2wrj s ILE 80 CO -0.20 0.18 -0.12 0.68 0.24 0.00 0.00 174.94 175.71 2wrj s VAL 81 N -1.52 1.12 -0.10 8.37 -7.23 0.14 -1.09 120.40 120.09 2wrj s VAL 81 Ca 0.36 -0.49 -0.18 0.00 -1.81 0.00 0.00 61.98 59.86 2wrj s VAL 81 Cb -0.13 -1.01 -0.04 0.00 0.56 0.00 0.00 36.38 35.76 2wrj s VAL 81 CO 0.21 0.35 0.48 -1.58 -0.31 0.00 0.00 175.10 174.24 2wrj s GLN 82 N 0.49 4.31 -0.13 4.82 2.00 0.19 -1.60 119.66 129.73 2wrj s GLN 82 Ca -0.11 0.46 -0.05 0.00 -2.00 0.00 0.00 55.36 53.66 2wrj s GLN 82 Cb -0.14 -3.42 -0.04 0.00 0.80 0.00 0.00 33.01 30.22 2wrj s GLN 82 CO 0.03 0.21 0.03 0.08 -0.50 0.00 0.00 175.29 175.14 2wrj s VAL 83 N 0.45 4.57 0.20 1.34 1.01 0.31 -0.86 120.40 127.42 2wrj s VAL 83 Ca 0.26 -0.13 -0.22 0.00 0.00 0.00 0.00 61.98 61.88 2wrj s VAL 83 Cb -0.15 -2.99 -0.14 0.00 0.00 0.00 0.00 36.38 33.10 2wrj s VAL 83 CO 0.11 0.54 0.37 0.00 0.00 0.00 0.00 175.10 176.12 2wrj n ALA 84 N 2.79 -2.62 -1.64 5.51 0.00 -0.37 -4.51 120.51 119.68 2wrj n ALA 84 Ca -0.18 0.32 -0.60 0.00 0.00 0.00 0.00 53.44 52.98 2wrj n ALA 84 Cb 0.53 -1.33 -0.08 0.00 0.00 0.00 0.00 19.45 18.57 2wrj n ALA 84 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 2wrj n PRO 85 N 0.90 0.52 0.00 0.00 -0.04 -1.26 -2.51 135.00 132.62 2wrj n PRO 85 Ca 0.14 0.19 0.00 0.00 -0.04 0.00 0.00 63.50 63.79 2wrj n PRO 85 Cb 0.24 -1.77 0.00 0.00 -0.04 0.00 0.00 33.50 31.93 2wrj n PRO 85 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2wrj n GLY 86 N 3.07 2.05 2.64 0.55 0.00 -1.26 -5.05 105.19 107.18 2wrj n GLY 86 Ca 0.24 -0.66 -0.32 0.00 0.00 0.00 0.00 46.02 45.29 2wrj n GLY 86 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2wrj n GLN 87 N 0.00 0.00 -3.64 1.61 6.02 -1.04 -5.01 117.38 115.31 2wrj n GLN 87 Ca 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 57.00 56.92 2wrj n GLN 87 Cb 0.00 -0.86 -0.07 0.00 1.02 0.00 0.00 30.24 30.33 2wrj n GLN 87 CO 0.00 0.00 0.00 -1.59 -1.01 0.00 0.00 177.06 174.46 2wrj s LYS 88 N -1.53 0.39 -0.24 -1.09 -2.85 -1.26 -4.84 119.74 108.31 2wrj s LYS 88 Ca 0.38 0.46 -0.21 0.00 -1.00 0.00 0.00 55.97 55.60 2wrj s LYS 88 Cb -0.22 0.19 -0.02 0.00 -2.06 0.00 0.00 37.83 35.72 2wrj s LYS 88 CO 0.68 -0.05 0.68 0.42 0.10 0.00 0.00 175.35 177.19 2wrj s ILE 89 N 0.20 4.96 0.14 3.79 1.01 -1.26 -4.93 121.20 125.10 2wrj s ILE 89 Ca 0.04 1.25 -0.08 0.00 0.00 0.00 0.00 60.65 61.86 2wrj s ILE 89 Cb -0.05 -3.98 -0.11 0.00 0.01 0.00 0.00 42.46 38.33 2wrj s ILE 89 CO -0.09 0.02 1.39 -0.33 0.00 0.00 0.00 174.94 175.94 2wrj h GLU 90 N 7.75 0.69 0.00 2.79 4.39 -2.00 -3.17 114.58 125.03 2wrj h GLU 90 Ca -0.27 -0.51 0.00 0.00 0.34 0.00 0.00 59.36 58.92 2wrj h GLU 90 Cb 1.12 0.09 0.00 0.00 -0.10 0.00 0.00 28.75 29.86 2wrj h GLU 90 CO 0.80 1.13 0.78 0.00 -1.16 0.00 0.00 179.01 180.56 2wrj h ALA 91 N 0.74 1.75 0.00 3.43 0.00 -2.01 0.28 119.26 123.45 2wrj h ALA 91 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.89 2wrj h ALA 91 Cb 1.27 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.06 2wrj h ALA 91 CO 0.13 -0.75 -1.01 1.28 0.00 0.00 0.00 179.25 178.91 2wrj n LEU 92 N -2.47 0.02 0.18 0.00 4.77 -1.20 -4.70 117.00 113.60 2wrj n LEU 92 Ca -0.00 -0.06 0.13 0.00 -0.03 0.00 0.00 56.01 56.04 2wrj n LEU 92 Cb 0.79 0.00 0.40 0.00 -2.33 0.00 0.00 43.42 42.29 2wrj n LEU 92 CO 0.03 0.00 1.11 -0.33 -1.33 0.00 0.00 177.39 176.88 2wrj h GLU 93 N 0.00 0.00 0.12 3.23 4.39 -0.42 -2.31 114.58 119.59 2wrj h GLU 93 Ca 0.00 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.69 2wrj h GLU 93 Cb 0.13 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.78 2wrj h GLU 93 CO 0.00 0.00 -0.06 0.78 -1.16 0.00 0.00 179.01 178.57 2wrj h GLY 94 N 0.00 -0.18 0.00 -3.84 0.00 -1.84 -3.52 103.07 93.69 2wrj h GLY 94 Ca 0.13 0.06 0.00 0.00 0.00 0.00 0.00 47.33 47.53 2wrj h GLY 94 CO -0.00 -0.06 0.00 -0.10 0.00 0.00 0.00 176.54 176.37