#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wdj n ALA 4 N 0.00 0.00 0.93 6.98 0.00 -1.26 -4.51 120.51 122.65 2wdj n ALA 4 Ca 0.00 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.54 2wdj n ALA 4 Cb 0.00 0.00 0.30 0.00 0.00 0.00 0.00 19.45 19.75 2wdj n ALA 4 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 2wdj n TYR 5 N 0.00 0.34 0.72 0.00 0.53 -1.26 -3.57 117.16 113.92 2wdj n TYR 5 Ca 0.00 -0.17 0.11 0.00 -1.02 0.00 0.00 57.90 56.82 2wdj n TYR 5 Cb 0.00 0.00 0.09 0.00 -1.03 0.00 0.00 39.34 38.40 2wdj n TYR 5 CO 0.00 0.00 0.00 -0.25 -1.02 0.00 0.00 176.86 175.59 2wdj n ASP 6 N 0.63 0.63 -0.00 7.72 8.00 -1.26 -4.29 116.55 127.98 2wdj n ASP 6 Ca 0.16 -0.24 -0.17 0.00 0.71 0.00 0.00 54.79 55.25 2wdj n ASP 6 Cb 0.39 0.57 -0.11 0.00 -0.02 0.00 0.00 41.12 41.95 2wdj n ASP 6 CO 0.00 0.00 0.00 0.58 -0.39 0.00 0.00 177.20 177.39 2wdj h VAL 7 N 0.00 1.43 -3.47 2.53 2.07 -1.94 -3.41 116.25 113.45 2wdj h VAL 7 Ca 0.00 -2.05 -0.77 0.00 0.82 0.00 0.00 66.70 64.71 2wdj h VAL 7 Cb 0.65 2.57 -0.24 0.00 -1.52 0.00 0.00 31.29 32.75 2wdj h VAL 7 CO 0.00 0.59 0.17 -0.63 0.02 0.00 0.00 177.57 177.73 2wdj s ILE 8 N -3.25 5.39 0.00 4.57 1.01 -1.26 -0.78 121.20 126.88 2wdj s ILE 8 Ca -0.13 -2.14 0.00 0.00 0.00 0.00 0.00 60.65 58.38 2wdj s ILE 8 Cb 0.04 -4.50 0.00 0.00 0.01 0.00 0.00 42.46 38.00 2wdj s ILE 8 CO 0.82 -1.09 0.61 0.18 0.00 0.00 0.00 174.94 175.46 2wdj n LEU 9 N 4.65 0.00 0.00 2.97 4.77 -0.34 -4.99 117.00 124.06 2wdj n LEU 9 Ca 0.11 0.61 0.00 0.00 -0.03 0.00 0.00 56.01 56.70 2wdj n LEU 9 Cb 0.46 -0.11 0.00 0.00 -2.33 0.00 0.00 43.42 41.44 2wdj n LEU 9 CO 0.40 -0.11 0.00 0.00 -1.33 0.00 0.00 177.39 176.34 2wdj n ALA 10 N -0.93 0.00 -2.67 -1.18 0.00 -1.01 -5.00 120.51 109.72 2wdj n ALA 10 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 53.14 2wdj n ALA 10 Cb 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 19.36 2wdj n ALA 10 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 2wdj s PRO 11 N -1.37 2.05 0.00 0.00 0.04 -1.26 -1.90 135.00 132.55 2wdj s PRO 11 Ca 0.00 -2.24 0.00 0.00 0.04 0.00 0.00 61.00 58.80 2wdj s PRO 11 Cb 0.00 -1.46 0.00 0.00 0.04 0.00 0.00 34.50 33.08 2wdj s PRO 11 CO 0.00 -0.23 0.00 1.33 0.04 0.00 0.00 177.00 178.14 2wdj n VAL 12 N -1.08 0.00 -3.00 -0.36 0.24 0.14 -4.61 118.33 109.66 2wdj n VAL 12 Ca -0.11 0.00 -0.10 0.00 -2.04 0.00 0.00 64.34 62.08 2wdj n VAL 12 Cb 0.67 0.00 0.05 0.00 -1.47 0.00 0.00 33.84 33.09 2wdj n VAL 12 CO 0.00 0.00 0.00 0.18 -2.14 0.00 0.00 176.83 174.87 2wdj n LEU 13 N 0.00 -5.44 -3.57 1.34 4.77 -1.26 -4.93 117.00 107.90 2wdj n LEU 13 Ca 0.00 -0.49 -0.10 0.00 -0.03 0.00 0.00 56.01 55.39 2wdj n LEU 13 Cb 0.00 -2.92 -0.05 0.00 -2.33 0.00 0.00 43.42 38.12 2wdj n LEU 13 CO 0.00 -0.16 0.78 -0.94 -1.33 0.00 0.00 177.39 175.74 2wdj s SER 14 N -3.23 -0.35 0.10 -1.43 1.04 -1.26 -5.02 113.70 103.55 2wdj s SER 14 Ca 0.31 0.34 -0.20 0.00 0.48 0.00 0.00 55.95 56.88 2wdj s SER 14 Cb -0.04 0.30 -0.04 0.00 0.10 0.00 0.00 66.02 66.33 2wdj s SER 14 CO 0.65 -0.36 1.11 1.21 0.98 0.00 0.00 173.24 176.83 2wdj n GLU 15 N 0.60 -0.28 -0.02 4.02 4.07 -1.26 -0.94 120.64 126.83 2wdj n GLU 15 Ca -0.09 1.09 -0.09 0.00 -0.06 0.00 0.00 57.16 58.00 2wdj n GLU 15 Cb 0.58 -1.60 -0.04 0.00 -0.06 0.00 0.00 31.44 30.33 2wdj n GLU 15 CO 0.00 0.00 0.00 -0.22 -0.06 0.00 0.00 177.13 176.85 2wdj h LYS 16 N 0.00 0.04 -0.96 5.31 3.64 -2.00 -2.90 116.57 119.70 2wdj h LYS 16 Ca 0.10 -0.00 0.10 0.00 -1.27 0.00 0.00 60.65 59.58 2wdj h LYS 16 Cb 0.26 -0.01 -0.13 0.00 -0.41 0.00 0.00 32.23 31.95 2wdj h LYS 16 CO -0.60 0.03 -0.52 0.00 -2.27 0.00 0.00 179.45 176.09 2wdj n ALA 17 N -2.29 -0.49 -0.26 5.00 0.00 -0.11 -0.92 120.51 121.43 2wdj n ALA 17 Ca -0.03 0.85 -0.05 0.00 0.00 0.00 0.00 53.44 54.21 2wdj n ALA 17 Cb 0.09 -0.21 0.06 0.00 0.00 0.00 0.00 19.45 19.39 2wdj n ALA 17 CO 0.00 0.00 0.00 1.88 0.00 0.00 0.00 177.50 179.38 2wdj h TYR 18 N 0.00 0.89 -0.30 0.00 0.05 -1.36 -2.63 116.97 113.62 2wdj h TYR 18 Ca 0.20 0.02 0.09 0.00 0.05 0.00 0.00 58.73 59.09 2wdj h TYR 18 Cb 0.44 -0.30 -0.01 0.00 1.01 0.00 0.00 36.73 37.87 2wdj h TYR 18 CO -0.95 0.56 0.53 0.00 -1.05 0.00 0.00 178.16 177.25 2wdj h ALA 19 N 1.27 1.92 0.00 3.88 0.00 -0.83 0.24 119.26 125.74 2wdj h ALA 19 Ca 0.26 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.16 2wdj h ALA 19 Cb -0.10 0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.71 2wdj h ALA 19 CO -0.06 -0.69 -0.32 0.41 0.00 0.00 0.00 179.25 178.59 2wdj n GLY 20 N -1.42 -1.48 0.33 0.00 0.00 -0.99 -3.80 105.19 97.83 2wdj n GLY 20 Ca 0.05 -0.18 0.20 0.00 0.00 0.00 0.00 46.02 46.09 2wdj n GLY 20 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 173.32 174.06 2wdj h PHE 21 N 0.00 0.00 0.00 1.61 0.05 -0.49 -2.53 116.94 115.58 2wdj h PHE 21 Ca 0.00 0.00 0.00 0.00 3.82 0.00 0.00 57.97 61.79 2wdj h PHE 21 Cb 0.66 0.00 0.00 0.00 2.00 0.00 0.00 35.95 38.61 2wdj h PHE 21 CO 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 178.31 178.13 2wdj n ALA 22 N -2.10 -0.35 -1.30 2.45 0.00 -1.25 -4.64 120.51 113.31 2wdj n ALA 22 Ca -0.02 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 53.12 2wdj n ALA 22 Cb 0.17 0.08 0.23 0.00 0.00 0.00 0.00 19.45 19.93 2wdj n ALA 22 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 2wdj s GLU 23 N -2.72 -0.81 0.00 0.00 8.01 -0.98 -4.81 118.70 117.39 2wdj s GLU 23 Ca 0.00 -0.19 0.00 0.00 0.01 0.00 0.00 54.97 54.79 2wdj s GLU 23 Cb 0.00 -1.66 0.00 0.00 -4.31 0.00 0.00 34.13 28.16 2wdj s GLU 23 CO 0.00 -3.42 1.10 0.41 0.01 0.00 0.00 175.26 173.36 2wdj n GLY 24 N -1.70 1.66 3.33 -1.39 0.00 -1.26 -4.76 105.19 101.06 2wdj n GLY 24 Ca 0.14 0.00 -0.45 0.00 0.00 0.00 0.00 46.02 45.71 2wdj n GLY 24 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wdj s LYS 25 N 0.55 2.93 -0.11 1.61 1.02 -1.08 -1.29 119.74 123.38 2wdj s LYS 25 Ca 0.00 -1.56 0.01 0.00 0.02 0.00 0.00 55.97 54.44 2wdj s LYS 25 Cb 0.00 -4.18 -0.01 0.00 -0.52 0.00 0.00 37.83 33.12 2wdj s LYS 25 CO 0.00 -1.18 -0.15 0.71 -0.92 0.00 0.00 175.35 173.80 2wdj s TYR 26 N 1.59 2.74 -0.09 3.18 1.51 -0.72 -3.27 117.35 122.29 2wdj s TYR 26 Ca 0.04 -0.61 -0.01 0.00 -1.01 0.00 0.00 57.07 55.47 2wdj s TYR 26 Cb -0.27 -1.77 -0.03 0.00 -0.11 0.00 0.00 41.96 39.77 2wdj s TYR 26 CO 0.04 -0.17 -0.05 0.95 -1.11 0.00 0.00 175.55 175.22 2wdj s THR 27 N 0.13 3.86 0.06 -0.71 -4.23 -1.26 -0.51 115.64 112.98 2wdj s THR 27 Ca -0.08 -0.40 0.05 0.00 -1.18 0.00 0.00 61.69 60.08 2wdj s THR 27 Cb -0.15 -2.62 -0.03 0.00 1.34 0.00 0.00 72.50 71.04 2wdj s THR 27 CO 0.05 0.57 -0.14 -0.36 -0.54 0.00 0.00 174.62 174.20 2wdj s PHE 28 N -0.51 1.20 -0.42 3.99 0.40 0.22 0.25 117.98 123.13 2wdj s PHE 28 Ca 0.08 -0.42 -0.29 0.00 -0.60 0.00 0.00 56.93 55.70 2wdj s PHE 28 Cb -0.12 -0.69 0.02 0.00 0.51 0.00 0.00 43.02 42.74 2wdj s PHE 28 CO 0.02 0.05 1.19 -1.58 0.70 0.00 0.00 175.22 175.60 2wdj s TRP 29 N -1.12 2.79 0.41 0.36 0.23 -0.80 -0.93 118.94 119.89 2wdj s TRP 29 Ca -0.01 0.82 0.08 0.00 -2.03 0.00 0.00 56.10 54.95 2wdj s TRP 29 Cb -0.09 -4.22 -0.03 0.00 0.03 0.00 0.00 33.47 29.15 2wdj s TRP 29 CO 0.02 -1.34 0.29 0.14 0.96 0.00 0.00 176.95 177.02 2wdj s VAL 30 N 4.46 2.55 0.05 4.03 -7.23 -0.84 -1.20 120.40 122.22 2wdj s VAL 30 Ca 0.51 -1.49 -0.30 0.00 -1.81 0.00 0.00 61.98 58.88 2wdj s VAL 30 Cb -0.10 -3.00 -0.08 0.00 0.56 0.00 0.00 36.38 33.76 2wdj s VAL 30 CO 0.28 -0.01 1.69 -2.28 -0.31 0.00 0.00 175.10 174.47 2wdj s HIS 31 N -2.52 2.25 0.59 2.82 2.46 0.04 -4.11 115.29 116.82 2wdj s HIS 31 Ca 0.45 0.22 0.30 0.00 0.47 0.00 0.00 55.06 56.49 2wdj s HIS 31 Cb -0.00 -3.99 1.38 0.00 -0.13 0.00 0.00 32.58 29.83 2wdj s HIS 31 CO 0.26 -4.06 1.76 -1.00 -2.47 0.00 0.00 174.74 169.22 2wdj h PRO 32 N 8.69 0.00 -0.02 2.88 0.13 -1.92 0.73 132.00 142.50 2wdj h PRO 32 Ca -0.43 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.70 2wdj h PRO 32 Cb 1.20 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 2wdj h PRO 32 CO 0.93 0.00 -0.16 1.63 -0.23 0.00 0.00 178.00 180.17 2wdj n LYS 33 N -3.67 1.45 -0.41 0.86 4.76 -1.26 -4.85 118.16 115.04 2wdj n LYS 33 Ca 0.14 -1.00 -0.28 0.00 -2.87 0.00 0.00 58.31 54.29 2wdj n LYS 33 Cb 0.93 -1.48 0.25 0.00 -1.84 0.00 0.00 35.03 32.89 2wdj n LYS 33 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 2wdj n ALA 34 N 0.10 -3.78 -2.42 7.82 0.00 0.25 -5.04 120.51 117.45 2wdj n ALA 34 Ca 0.14 -1.50 -0.17 0.00 0.00 0.00 0.00 53.44 51.91 2wdj n ALA 34 Cb 0.42 -1.64 -0.11 0.00 0.00 0.00 0.00 19.45 18.12 2wdj n ALA 34 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 2wdj s THR 35 N -2.22 1.37 0.32 0.00 2.01 -1.26 -4.97 115.64 110.89 2wdj s THR 35 Ca 0.63 -1.87 0.05 0.00 0.31 0.00 0.00 61.69 60.82 2wdj s THR 35 Cb -0.16 -1.68 0.30 0.00 0.01 0.00 0.00 72.50 70.97 2wdj s THR 35 CO 0.59 -0.51 1.84 0.11 -0.69 0.00 0.00 174.62 175.96 2wdj h LYS 36 N 3.22 0.80 0.12 4.92 1.79 -1.96 0.56 116.57 126.03 2wdj h LYS 36 Ca -0.39 -0.05 -0.28 0.00 -2.18 0.00 0.00 60.65 57.75 2wdj h LYS 36 Cb 1.20 -0.18 0.00 0.00 -1.58 0.00 0.00 32.23 31.67 2wdj h LYS 36 CO 0.55 0.53 -1.31 1.15 -1.08 0.00 0.00 179.45 179.30 2wdj h THR 37 N 0.83 1.42 -0.56 -0.16 2.02 -1.97 -2.32 112.91 112.17 2wdj h THR 37 Ca 0.49 -3.01 -0.08 0.00 0.77 0.00 0.00 66.41 64.57 2wdj h THR 37 Cb 0.65 2.89 -0.02 0.00 -1.74 0.00 0.00 68.15 69.93 2wdj h THR 37 CO -0.25 0.87 0.03 -0.08 0.37 0.00 0.00 175.52 176.46 2wdj h GLU 38 N 0.07 0.93 0.00 6.66 4.81 -1.68 -2.78 114.58 122.59 2wdj h GLU 38 Ca -0.16 -0.26 0.00 0.00 -0.13 0.00 0.00 59.36 58.81 2wdj h GLU 38 Cb 1.98 -0.10 0.00 0.00 0.63 0.00 0.00 28.75 31.25 2wdj h GLU 38 CO 0.19 0.91 0.00 -0.89 -0.73 0.00 0.00 179.01 178.49 2wdj n ILE 39 N -4.20 0.00 -0.27 2.32 2.08 0.19 -2.23 119.36 117.24 2wdj n ILE 39 Ca 0.03 1.43 -0.05 0.00 0.56 0.00 0.00 62.75 64.72 2wdj n ILE 39 Cb 0.31 -2.35 -0.04 0.00 -0.75 0.00 0.00 39.64 36.81 2wdj n ILE 39 CO 0.00 0.00 0.00 1.17 0.56 0.00 0.00 176.55 178.28 2wdj n LYS 40 N -1.93 -0.25 0.09 0.38 4.81 -0.88 -0.75 118.16 119.62 2wdj n LYS 40 Ca 0.00 1.01 -0.08 0.00 -0.87 0.00 0.00 58.31 58.37 2wdj n LYS 40 Cb 0.00 -1.49 -0.05 0.00 0.02 0.00 0.00 35.03 33.52 2wdj n LYS 40 CO 0.00 0.00 0.00 -0.91 1.17 0.00 0.00 177.40 177.66 2wdj h ASN 41 N 0.00 -0.69 -1.02 3.14 -0.26 -1.50 -1.14 115.58 114.11 2wdj h ASN 41 Ca 0.14 0.07 0.32 0.00 -0.56 0.00 0.00 56.30 56.27 2wdj h ASN 41 Cb 0.31 0.24 -0.14 0.00 -1.06 0.00 0.00 38.32 37.67 2wdj h ASN 41 CO -0.64 -0.28 0.59 0.00 -1.06 0.00 0.00 177.43 176.05 2wdj h ALA 42 N -1.21 1.99 0.58 -0.83 0.00 -0.59 0.50 119.26 119.72 2wdj h ALA 42 Ca -0.01 0.18 -0.03 0.00 0.00 0.00 0.00 54.91 55.04 2wdj h ALA 42 Cb 0.37 0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.30 2wdj h ALA 42 CO -0.09 -0.59 -0.30 0.28 0.00 0.00 0.00 179.25 178.55 2wdj h VAL 43 N 0.34 0.00 -0.02 0.00 2.07 -0.24 -3.17 116.25 115.22 2wdj h VAL 43 Ca 0.73 0.00 0.00 0.00 0.82 0.00 0.00 66.70 68.25 2wdj h VAL 43 Cb 1.67 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 31.44 2wdj h VAL 43 CO -0.58 0.00 -0.08 -0.33 0.02 0.00 0.00 177.57 176.61 2wdj h GLU 44 N -0.81 -0.08 -1.99 1.57 5.08 0.09 -0.80 114.58 117.64 2wdj h GLU 44 Ca -0.08 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.29 2wdj h GLU 44 Cb 0.63 0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.90 2wdj h GLU 44 CO 0.12 -0.06 0.00 0.25 -1.00 0.00 0.00 179.01 178.32 2wdj n THR 45 N -2.98 0.22 0.00 1.13 -2.24 0.01 0.89 114.28 111.31 2wdj n THR 45 Ca -0.01 -0.05 0.00 0.00 -2.27 0.00 0.00 64.05 61.72 2wdj n THR 45 Cb 0.06 -1.01 0.00 0.00 -2.10 0.00 0.00 70.33 67.28 2wdj n THR 45 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2wdj n ALA 46 N 1.85 0.21 -0.14 6.98 0.00 -0.98 -4.85 120.51 123.58 2wdj n ALA 46 Ca 0.00 0.00 0.07 0.00 0.00 0.00 0.00 53.44 53.51 2wdj n ALA 46 Cb 0.06 0.00 0.18 0.00 0.00 0.00 0.00 19.45 19.69 2wdj n ALA 46 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 2wdj n PHE 47 N -1.80 0.53 -3.43 0.00 3.01 -0.34 -5.00 117.46 110.43 2wdj n PHE 47 Ca 0.00 -0.45 -0.18 0.00 1.01 0.00 0.00 57.45 57.83 2wdj n PHE 47 Cb 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 39.48 39.45 2wdj n PHE 47 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 2wdj n LYS 48 N 0.81 -1.05 -4.13 -1.08 5.02 0.26 -4.96 118.16 113.03 2wdj n LYS 48 Ca 0.14 0.49 -0.11 0.00 -2.02 0.00 0.00 58.31 56.81 2wdj n LYS 48 Cb 0.46 -1.52 -0.09 0.00 -0.02 0.00 0.00 35.03 33.87 2wdj n LYS 48 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 2wdj s VAL 49 N -2.74 0.02 -0.25 -0.18 -7.23 -1.23 -5.05 120.40 103.74 2wdj s VAL 49 Ca 0.01 -1.80 -0.09 0.00 -1.81 0.00 0.00 61.98 58.30 2wdj s VAL 49 Cb -0.01 -2.32 -0.04 0.00 0.56 0.00 0.00 36.38 34.57 2wdj s VAL 49 CO 0.62 -0.08 0.12 -0.75 -0.31 0.00 0.00 175.10 174.70 2wdj s LYS 50 N -4.10 3.81 -0.08 4.82 2.20 -1.26 -4.23 119.74 120.90 2wdj s LYS 50 Ca 0.32 -0.40 -0.09 0.00 -0.36 0.00 0.00 55.97 55.43 2wdj s LYS 50 Cb 0.05 -3.44 -0.05 0.00 -1.51 0.00 0.00 37.83 32.88 2wdj s LYS 50 CO 0.09 -0.13 0.22 0.08 -0.36 0.00 0.00 175.35 175.25 2wdj s VAL 51 N 1.53 5.36 -0.01 4.02 1.01 -1.26 0.21 120.40 131.25 2wdj s VAL 51 Ca 0.06 0.39 0.01 0.00 0.00 0.00 0.00 61.98 62.44 2wdj s VAL 51 Cb -0.15 -3.50 -0.01 0.00 0.00 0.00 0.00 36.38 32.72 2wdj s VAL 51 CO 0.06 0.60 0.02 0.52 0.00 0.00 0.00 175.10 176.30 2wdj n VAL 52 N 1.89 0.00 -3.73 2.92 0.31 0.30 -4.80 118.33 115.22 2wdj n VAL 52 Ca -0.18 -0.12 -0.13 0.00 -0.01 0.00 0.00 64.34 63.90 2wdj n VAL 52 Cb 0.54 0.59 -0.10 0.00 -0.91 0.00 0.00 33.84 33.97 2wdj n VAL 52 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 2wdj s LYS 53 N -1.85 0.52 -0.03 5.55 2.20 -1.22 -5.00 119.74 119.91 2wdj s LYS 53 Ca -0.00 0.42 -0.00 0.00 -0.36 0.00 0.00 55.97 56.03 2wdj s LYS 53 Cb 0.01 0.25 0.03 0.00 -1.51 0.00 0.00 37.83 36.60 2wdj s LYS 53 CO 0.03 -0.09 0.02 0.08 -0.36 0.00 0.00 175.35 175.04 2wdj s VAL 54 N -0.09 0.03 0.03 4.02 1.01 -1.26 -0.08 120.40 124.06 2wdj s VAL 54 Ca -0.03 0.20 0.09 0.00 0.00 0.00 0.00 61.98 62.24 2wdj s VAL 54 Cb -0.03 -0.17 -0.03 0.00 0.00 0.00 0.00 36.38 36.15 2wdj s VAL 54 CO 0.01 0.13 -0.26 0.20 0.00 0.00 0.00 175.10 175.18 2wdj s ASN 55 N 1.23 3.06 0.30 3.32 0.02 -0.77 -4.98 114.94 117.12 2wdj s ASN 55 Ca -0.07 -0.55 0.03 0.00 -1.02 0.00 0.00 52.86 51.25 2wdj s ASN 55 Cb -0.13 -0.29 -0.06 0.00 0.02 0.00 0.00 41.25 40.79 2wdj s ASN 55 CO -0.03 0.27 0.05 0.42 0.02 0.00 0.00 177.10 177.84 2wdj s THR 56 N -0.75 1.05 -0.30 1.60 -4.23 -1.26 -0.66 115.64 111.10 2wdj s THR 56 Ca 0.11 -2.01 -0.19 0.00 -1.18 0.00 0.00 61.69 58.42 2wdj s THR 56 Cb -0.10 -2.70 0.19 0.00 1.34 0.00 0.00 72.50 71.24 2wdj s THR 56 CO 0.01 -0.05 1.27 -1.48 -0.54 0.00 0.00 174.62 173.84 2wdj s LEU 57 N -3.43 -0.13 0.65 4.79 -0.00 -0.81 -5.00 118.68 114.75 2wdj s LEU 57 Ca 0.36 0.23 -0.14 0.00 -0.00 0.00 0.00 54.13 54.58 2wdj s LEU 57 Cb 0.08 1.22 -0.01 0.00 -0.00 0.00 0.00 46.19 47.48 2wdj s LEU 57 CO 0.14 -0.04 1.07 -1.00 -0.00 0.00 0.00 176.35 176.52 2wdj s HIS 58 N 0.70 2.92 -0.26 3.48 3.76 -1.26 -1.17 115.29 123.45 2wdj s HIS 58 Ca -0.02 1.50 -0.01 0.00 -0.15 0.00 0.00 55.06 56.38 2wdj s HIS 58 Cb -0.03 -3.01 0.08 0.00 1.11 0.00 0.00 32.58 30.73 2wdj s HIS 58 CO -0.12 -1.30 0.05 0.08 -0.85 0.00 0.00 174.74 172.60 2wdj s VAL 59 N -2.62 0.95 -0.01 -0.90 1.01 0.78 -4.86 120.40 114.75 2wdj s VAL 59 Ca 0.63 -1.15 -0.30 0.00 0.00 0.00 0.00 61.98 61.16 2wdj s VAL 59 Cb -0.16 -1.54 -0.07 0.00 0.00 0.00 0.00 36.38 34.60 2wdj s VAL 59 CO 0.44 -0.42 1.85 -0.60 0.00 0.00 0.00 175.10 176.36 2wdj s ARG 60 N 1.62 4.12 -0.01 2.72 3.52 -1.26 -1.10 118.95 128.56 2wdj s ARG 60 Ca 0.04 2.41 -0.30 0.00 -0.13 0.00 0.00 55.73 57.75 2wdj s ARG 60 Cb -0.18 -4.10 -0.07 0.00 -1.56 0.00 0.00 34.95 29.05 2wdj s ARG 60 CO -0.16 -0.95 1.70 0.20 -0.81 0.00 0.00 175.30 175.28 2wdj s GLY 61 N 4.12 1.53 0.41 8.12 0.00 -1.25 -4.94 107.32 115.32 2wdj s GLY 61 Ca 0.83 1.06 -0.26 0.00 0.00 0.00 0.00 44.72 46.35 2wdj s GLY 61 CO 0.36 3.07 1.36 0.28 0.00 0.00 0.00 173.10 178.18 2wdj n LYS 62 N 6.84 2.17 -3.28 2.90 5.02 -1.26 -4.18 118.16 126.36 2wdj n LYS 62 Ca 0.17 0.77 -0.38 0.00 -2.02 0.00 0.00 58.31 56.85 2wdj n LYS 62 Cb 0.42 -2.50 -0.06 0.00 -0.02 0.00 0.00 35.03 32.87 2wdj n LYS 62 CO 0.00 0.00 0.00 -1.59 -0.52 0.00 0.00 177.40 175.29 2wdj s LYS 63 N -2.23 4.27 0.49 1.97 -2.85 -1.26 -1.61 119.74 118.52 2wdj s LYS 63 Ca 0.59 0.59 0.01 0.00 -1.00 0.00 0.00 55.97 56.16 2wdj s LYS 63 Cb -0.49 -3.36 -0.00 0.00 -2.06 0.00 0.00 37.83 31.91 2wdj s LYS 63 CO 0.59 0.33 0.04 1.63 0.10 0.00 0.00 175.35 178.04 2wdj n LYS 64 N 2.97 0.71 -3.67 1.78 5.02 -0.77 -4.95 118.16 119.24 2wdj n LYS 64 Ca -0.08 -3.70 -0.12 0.00 -2.02 0.00 0.00 58.31 52.39 2wdj n LYS 64 Cb 0.51 1.24 -0.09 0.00 -0.02 0.00 0.00 35.03 36.67 2wdj n LYS 64 CO 0.00 0.00 0.00 0.50 -0.52 0.00 0.00 177.40 177.38 2wdj s ARG 65 N -3.79 0.63 -0.35 1.97 3.52 -1.26 -1.65 118.95 118.02 2wdj s ARG 65 Ca 0.05 0.87 0.02 0.00 -0.13 0.00 0.00 55.73 56.54 2wdj s ARG 65 Cb 0.00 0.24 0.10 0.00 -1.56 0.00 0.00 34.95 33.73 2wdj s ARG 65 CO 0.04 -0.10 0.07 -1.17 -0.81 0.00 0.00 175.30 173.32 2wdj s LEU 66 N 0.70 4.71 0.00 -0.88 0.20 -0.52 -5.01 118.68 117.88 2wdj s LEU 66 Ca -0.03 -1.99 0.00 0.00 0.69 0.00 0.00 54.13 52.79 2wdj s LEU 66 Cb -0.05 -1.68 0.00 0.00 -0.43 0.00 0.00 46.19 44.03 2wdj s LEU 66 CO -0.05 -0.40 0.00 0.61 -0.29 0.00 0.00 176.35 176.23 2wdj n GLY 67 N 4.38 1.30 0.17 7.98 0.00 -1.26 -2.80 105.19 114.96 2wdj n GLY 67 Ca -0.00 -0.59 0.12 0.00 0.00 0.00 0.00 46.02 45.55 2wdj n GLY 67 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 2wdj h ARG 68 N 0.00 0.00 -5.96 1.61 -0.00 -2.04 -3.44 114.38 104.55 2wdj h ARG 68 Ca 0.00 0.00 -0.59 0.00 -0.00 0.00 0.00 59.98 59.39 2wdj h ARG 68 Cb 0.00 0.00 -0.09 0.00 -0.00 0.00 0.00 29.97 29.88 2wdj h ARG 68 CO 0.00 0.00 0.58 0.71 -0.00 0.00 0.00 179.97 181.26 2wdj s TYR 69 N -3.21 3.21 -0.08 4.08 1.51 -1.12 -5.03 117.35 116.70 2wdj s TYR 69 Ca 0.06 1.02 -0.04 0.00 -1.01 0.00 0.00 57.07 57.10 2wdj s TYR 69 Cb 0.08 -3.35 -0.04 0.00 -0.11 0.00 0.00 41.96 38.54 2wdj s TYR 69 CO 0.68 -0.60 0.09 -1.17 -1.11 0.00 0.00 175.55 173.43 2wdj s LEU 70 N 3.18 4.03 0.00 -1.29 0.20 -1.26 -1.44 118.68 122.10 2wdj s LEU 70 Ca 0.38 0.29 -0.01 0.00 0.69 0.00 0.00 54.13 55.48 2wdj s LEU 70 Cb -0.14 -2.08 0.00 0.00 -0.43 0.00 0.00 46.19 43.55 2wdj s LEU 70 CO 0.12 0.36 0.05 0.61 -0.29 0.00 0.00 176.35 177.20 2wdj n GLY 71 N 1.78 2.21 3.32 7.98 0.00 -0.66 -5.02 105.19 114.82 2wdj n GLY 71 Ca -0.17 -1.12 -0.17 0.00 0.00 0.00 0.00 46.02 44.56 2wdj n GLY 71 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wdj s LYS 72 N -2.02 1.30 -0.05 1.61 3.01 -1.26 -1.84 119.74 120.49 2wdj s LYS 72 Ca 0.01 -1.63 -0.01 0.00 -1.01 0.00 0.00 55.97 53.33 2wdj s LYS 72 Cb -0.00 -0.72 -0.04 0.00 -1.01 0.00 0.00 37.83 36.06 2wdj s LYS 72 CO 0.01 -0.02 0.04 1.03 0.51 0.00 0.00 175.35 176.92 2wdj s ARG 73 N -3.80 3.00 0.27 1.68 0.52 -0.63 -4.84 118.95 115.14 2wdj s ARG 73 Ca 0.25 -0.45 -0.27 0.00 -0.52 0.00 0.00 55.73 54.74 2wdj s ARG 73 Cb 0.04 -2.82 -0.15 0.00 0.52 0.00 0.00 34.95 32.54 2wdj s ARG 73 CO 0.07 0.68 0.76 -0.35 0.02 0.00 0.00 175.30 176.48 2wdj n PRO 74 N 1.69 0.72 -3.02 3.54 -0.04 -1.26 -3.81 135.00 132.83 2wdj n PRO 74 Ca -0.16 0.25 -0.35 0.00 -0.04 0.00 0.00 63.50 63.20 2wdj n PRO 74 Cb 0.53 -1.47 -0.06 0.00 -0.04 0.00 0.00 33.50 32.46 2wdj n PRO 74 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 2wdj s ASP 75 N -0.78 7.02 0.19 3.54 1.11 -1.26 -4.00 116.67 122.50 2wdj s ASP 75 Ca 0.61 1.49 0.03 0.00 0.18 0.00 0.00 52.55 54.86 2wdj s ASP 75 Cb -0.78 -2.45 -0.05 0.00 1.07 0.00 0.00 42.92 40.71 2wdj s ASP 75 CO 0.58 -0.09 -0.01 -0.13 1.18 0.00 0.00 175.17 176.70 2wdj s ARG 76 N -2.38 1.20 -0.07 8.23 3.00 -0.26 -4.91 118.95 123.76 2wdj s ARG 76 Ca 0.49 -1.58 0.05 0.00 0.00 0.00 0.00 55.73 54.69 2wdj s ARG 76 Cb -0.14 -0.45 -0.00 0.00 0.00 0.00 0.00 34.95 34.35 2wdj s ARG 76 CO 0.20 -0.09 -0.22 0.21 0.00 0.00 0.00 175.30 175.39 2wdj s LYS 77 N -3.87 2.52 -0.02 3.54 2.20 -1.26 0.27 119.74 123.12 2wdj s LYS 77 Ca 0.25 -0.81 0.05 0.00 -0.36 0.00 0.00 55.97 55.10 2wdj s LYS 77 Cb 0.05 -2.05 -0.01 0.00 -1.51 0.00 0.00 37.83 34.31 2wdj s LYS 77 CO 0.06 0.27 -0.19 -1.59 -0.36 0.00 0.00 175.35 173.53 2wdj s LYS 78 N 0.10 1.65 0.23 4.03 -2.85 -0.32 -1.99 119.74 120.59 2wdj s LYS 78 Ca -0.09 -0.67 0.10 0.00 -1.00 0.00 0.00 55.97 54.30 2wdj s LYS 78 Cb -0.15 -1.54 -0.04 0.00 -2.06 0.00 0.00 37.83 34.04 2wdj s LYS 78 CO 0.05 0.37 -0.12 0.00 0.10 0.00 0.00 175.35 175.75 2wdj s ALA 79 N -0.31 2.89 -0.20 0.59 0.00 -0.10 -1.93 121.76 122.70 2wdj s ALA 79 Ca 0.04 -1.64 -0.03 0.00 0.00 0.00 0.00 51.96 50.33 2wdj s ALA 79 Cb -0.09 -0.57 0.06 0.00 0.00 0.00 0.00 23.12 22.52 2wdj s ALA 79 CO 0.00 0.36 0.04 -1.50 0.00 0.00 0.00 175.76 174.66 2wdj s ILE 80 N -2.05 0.53 0.20 0.00 -1.16 0.17 0.72 121.20 119.60 2wdj s ILE 80 Ca 0.27 -0.59 -0.05 0.00 -0.51 0.00 0.00 60.65 59.77 2wdj s ILE 80 Cb -0.07 -1.05 -0.05 0.00 0.61 0.00 0.00 42.46 41.89 2wdj s ILE 80 CO 0.16 -0.23 0.44 0.68 -2.81 0.00 0.00 174.94 173.17 2wdj s VAL 81 N 1.85 5.11 -0.30 4.00 -7.23 0.33 -1.84 120.40 122.32 2wdj s VAL 81 Ca -0.01 0.03 -0.02 0.00 -1.81 0.00 0.00 61.98 60.17 2wdj s VAL 81 Cb -0.17 -3.66 0.05 0.00 0.56 0.00 0.00 36.38 33.15 2wdj s VAL 81 CO -0.09 -0.09 0.00 -1.58 -0.31 0.00 0.00 175.10 173.04 2wdj s GLN 82 N -2.98 2.44 0.23 4.82 2.00 0.89 -1.75 119.66 125.30 2wdj s GLN 82 Ca 0.42 -1.27 -0.30 0.00 -2.00 0.00 0.00 55.36 52.22 2wdj s GLN 82 Cb -0.11 -3.19 -0.09 0.00 0.80 0.00 0.00 33.01 30.42 2wdj s GLN 82 CO 0.26 -0.62 1.00 0.14 -0.50 0.00 0.00 175.29 175.56 2wdj s VAL 83 N 1.26 3.95 0.33 1.34 -7.23 -0.41 0.11 120.40 119.75 2wdj s VAL 83 Ca -0.05 1.89 -0.25 0.00 -1.81 0.00 0.00 61.98 61.76 2wdj s VAL 83 Cb -0.20 -4.21 -0.15 0.00 0.56 0.00 0.00 36.38 32.39 2wdj s VAL 83 CO -0.01 0.42 0.55 0.00 -0.31 0.00 0.00 175.10 175.76 2wdj n ALA 84 N 1.65 -1.90 -1.37 1.32 0.00 0.55 -4.58 120.51 116.18 2wdj n ALA 84 Ca -0.01 0.28 -0.43 0.00 0.00 0.00 0.00 53.44 53.28 2wdj n ALA 84 Cb 0.47 -1.72 -0.00 0.00 0.00 0.00 0.00 19.45 18.19 2wdj n ALA 84 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 2wdj n PRO 85 N 0.85 0.22 0.00 0.00 -0.04 -1.26 -2.27 135.00 132.50 2wdj n PRO 85 Ca 0.13 0.08 0.00 0.00 -0.04 0.00 0.00 63.50 63.67 2wdj n PRO 85 Cb 0.34 -1.18 0.00 0.00 -0.04 0.00 0.00 33.50 32.62 2wdj n PRO 85 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2wdj n GLY 86 N 2.07 1.51 2.33 0.55 0.00 -1.26 -4.98 105.19 105.41 2wdj n GLY 86 Ca 0.12 -0.14 -0.21 0.00 0.00 0.00 0.00 46.02 45.80 2wdj n GLY 86 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2wdj n GLN 87 N 0.00 -3.38 -3.64 1.61 6.02 -0.96 -5.08 117.38 111.95 2wdj n GLN 87 Ca 0.00 -1.12 -0.02 0.00 -0.01 0.00 0.00 57.00 55.85 2wdj n GLN 87 Cb 0.00 -1.26 -0.03 0.00 1.02 0.00 0.00 30.24 29.98 2wdj n GLN 87 CO 0.00 0.00 0.00 -1.59 -1.01 0.00 0.00 177.06 174.46 2wdj s LYS 88 N -4.59 0.07 -0.25 -1.09 -2.85 -1.26 -4.94 119.74 104.83 2wdj s LYS 88 Ca 0.48 -0.01 -0.08 0.00 -1.00 0.00 0.00 55.97 55.36 2wdj s LYS 88 Cb -0.07 0.03 -0.04 0.00 -2.06 0.00 0.00 37.83 35.70 2wdj s LYS 88 CO 0.39 -0.03 0.10 0.42 0.10 0.00 0.00 175.35 176.34 2wdj s ILE 89 N -1.61 4.67 -0.00 3.79 1.01 -1.26 -4.99 121.20 122.80 2wdj s ILE 89 Ca 0.10 -0.05 -0.23 0.00 0.00 0.00 0.00 60.65 60.47 2wdj s ILE 89 Cb -0.01 -3.19 -0.18 0.00 0.01 0.00 0.00 42.46 39.09 2wdj s ILE 89 CO -0.05 0.33 1.26 -0.33 0.00 0.00 0.00 174.94 176.15 2wdj h GLU 90 N 8.07 0.18 -0.99 2.79 4.39 -1.97 -2.29 114.58 124.77 2wdj h GLU 90 Ca -0.37 -0.11 0.34 0.00 0.34 0.00 0.00 59.36 59.56 2wdj h GLU 90 Cb 1.18 0.01 -0.18 0.00 -0.10 0.00 0.00 28.75 29.66 2wdj h GLU 90 CO 0.59 0.67 0.32 0.00 -1.16 0.00 0.00 179.01 179.43 2wdj h ALA 91 N 0.51 1.70 0.00 3.43 0.00 -2.00 0.28 119.26 123.19 2wdj h ALA 91 Ca 0.01 0.29 0.00 0.00 0.00 0.00 0.00 54.91 55.20 2wdj h ALA 91 Cb 0.65 0.41 0.00 0.00 0.00 0.00 0.00 17.79 18.86 2wdj h ALA 91 CO 0.02 -0.74 -1.27 1.28 0.00 0.00 0.00 179.25 178.55 2wdj n LEU 92 N -5.32 0.59 0.00 0.00 4.77 -1.23 -4.07 117.00 111.73 2wdj n LEU 92 Ca 0.30 0.19 0.02 0.00 -0.03 0.00 0.00 56.01 56.50 2wdj n LEU 92 Cb 1.01 -0.05 0.13 0.00 -2.33 0.00 0.00 43.42 42.18 2wdj n LEU 92 CO -0.01 -0.11 0.33 -0.62 -1.33 0.00 0.00 177.39 175.65 2wdj n GLU 93 N -2.46 0.20 -0.01 3.23 -0.58 1.00 -3.48 120.64 118.54 2wdj n GLU 93 Ca -0.01 0.00 -0.02 0.00 -0.42 0.00 0.00 57.16 56.71 2wdj n GLU 93 Cb 0.54 -1.35 -0.01 0.00 -0.57 0.00 0.00 31.44 30.05 2wdj n GLU 93 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 2wdj n GLY 94 N -0.51 -0.29 0.00 0.62 0.00 -1.22 -5.07 105.19 98.72 2wdj n GLY 94 Ca 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.97 2wdj n GLY 94 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22