#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wgd s SER 2 N 0.00 3.71 0.13 1.61 0.01 -1.26 -5.11 113.70 112.79 1wgd s SER 2 Ca 0.00 -1.36 -0.31 0.00 1.31 0.00 0.00 55.95 55.59 1wgd s SER 2 Cb 0.00 -0.85 -0.08 0.00 0.21 0.00 0.00 66.02 65.30 1wgd s SER 2 CO 0.00 -0.36 1.41 -0.44 0.41 0.00 0.00 173.24 174.26 1wgd s SER 3 N 1.64 6.79 -0.19 2.44 0.01 -1.26 -4.28 113.70 118.86 1wgd s SER 3 Ca 0.05 2.38 -0.06 0.00 1.31 0.00 0.00 55.95 59.63 1wgd s SER 3 Cb -0.17 -2.59 0.02 0.00 0.21 0.00 0.00 66.02 63.49 1wgd s SER 3 CO -0.17 -0.67 0.11 0.61 0.41 0.00 0.00 173.24 173.53 1wgd n GLY 4 N 3.41 -4.44 3.38 3.44 0.00 -1.26 -5.09 105.19 104.64 1wgd n GLY 4 Ca 0.11 0.89 -0.15 0.00 0.00 0.00 0.00 46.02 46.87 1wgd n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1wgd s SER 5 N -0.84 -0.42 0.25 1.61 1.04 -1.26 -5.07 113.70 109.02 1wgd s SER 5 Ca -0.13 0.35 0.00 0.00 0.48 0.00 0.00 55.95 56.65 1wgd s SER 5 Cb 0.01 0.44 0.00 0.00 0.10 0.00 0.00 66.02 66.57 1wgd s SER 5 CO 0.61 -0.57 0.00 -0.24 0.98 0.00 0.00 173.24 174.02 1wgd n SER 6 N 0.94 -0.99 0.00 7.02 2.88 -1.26 -5.16 113.62 117.05 1wgd n SER 6 Ca -0.20 0.45 0.00 0.00 -1.33 0.00 0.00 58.87 57.79 1wgd n SER 6 Cb 0.57 1.08 0.00 0.00 -0.75 0.00 0.00 64.21 65.11 1wgd n SER 6 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wgd n GLY 7 N 0.67 0.38 3.47 0.46 0.00 -1.26 -4.70 105.19 104.21 1wgd n GLY 7 Ca 0.00 -1.59 -0.23 0.00 0.00 0.00 0.00 46.02 44.20 1wgd n GLY 7 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1wgd s VAL 8 N 0.00 2.19 -0.34 1.61 -7.23 -1.25 -4.89 120.40 110.48 1wgd s VAL 8 Ca 0.00 -2.28 -0.13 0.00 -1.81 0.00 0.00 61.98 57.76 1wgd s VAL 8 Cb 0.00 -2.38 -0.01 0.00 0.56 0.00 0.00 36.38 34.55 1wgd s VAL 8 CO 0.00 -0.36 0.23 -0.89 -0.31 0.00 0.00 175.10 173.77 1wgd s THR 9 N -2.68 5.16 -0.28 5.32 2.01 -1.26 0.99 115.64 124.91 1wgd s THR 9 Ca 0.29 -0.31 -0.11 0.00 0.31 0.00 0.00 61.69 61.88 1wgd s THR 9 Cb -0.01 -3.68 -0.05 0.00 0.01 0.00 0.00 72.50 68.77 1wgd s THR 9 CO 0.14 -0.03 0.18 -0.76 -0.69 0.00 0.00 174.62 173.45 1wgd s LEU 10 N 1.70 3.97 -0.53 4.42 1.43 0.83 -2.49 118.68 128.01 1wgd s LEU 10 Ca 0.06 -0.02 -0.18 0.00 -1.03 0.00 0.00 54.13 52.95 1wgd s LEU 10 Cb -0.18 -2.10 0.08 0.00 0.03 0.00 0.00 46.19 44.02 1wgd s LEU 10 CO 0.10 -0.04 0.60 -0.76 0.23 0.00 0.00 176.35 176.47 1wgd s LEU 11 N 1.72 5.34 -0.84 1.79 1.43 0.19 -1.54 118.68 126.77 1wgd s LEU 11 Ca 0.07 -1.24 -0.25 0.00 -1.03 0.00 0.00 54.13 51.68 1wgd s LEU 11 Cb -0.16 -2.33 0.01 0.00 0.03 0.00 0.00 46.19 43.74 1wgd s LEU 11 CO 0.10 -0.92 1.59 -0.69 0.23 0.00 0.00 176.35 176.67 1wgd s VAL 12 N 2.37 3.66 -0.36 -1.59 1.01 0.15 0.18 120.40 125.82 1wgd s VAL 12 Ca 0.11 -0.18 -0.19 0.00 0.00 0.00 0.00 61.98 61.71 1wgd s VAL 12 Cb -0.23 -4.58 0.00 0.00 0.00 0.00 0.00 36.38 31.57 1wgd s VAL 12 CO 0.08 -1.51 0.58 -0.75 0.00 0.00 0.00 175.10 173.50 1wgd s LYS 13 N 6.01 3.60 -0.37 2.72 2.20 0.45 -2.68 119.74 131.67 1wgd s LYS 13 Ca 0.52 -0.10 -0.27 0.00 -0.36 0.00 0.00 55.97 55.76 1wgd s LYS 13 Cb -0.06 -3.83 0.02 0.00 -1.51 0.00 0.00 37.83 32.45 1wgd s LYS 13 CO 0.04 -0.72 1.00 -1.12 -0.36 0.00 0.00 175.35 174.19 1wgd s SER 14 N 1.80 6.74 0.61 1.43 0.01 -1.26 -4.25 113.70 118.78 1wgd s SER 14 Ca 0.21 0.68 -0.14 0.00 1.31 0.00 0.00 55.95 58.01 1wgd s SER 14 Cb -0.15 -2.50 -0.03 0.00 0.21 0.00 0.00 66.02 63.55 1wgd s SER 14 CO 0.14 -0.93 1.05 -2.16 0.41 0.00 0.00 173.24 171.75 1wgd s PRO 15 N 3.69 3.27 0.00 12.44 0.04 -1.26 -1.29 135.00 151.90 1wgd s PRO 15 Ca 0.42 1.11 0.00 0.00 0.04 0.00 0.00 61.00 62.57 1wgd s PRO 15 Cb -0.11 -2.03 0.00 0.00 0.04 0.00 0.00 34.50 32.40 1wgd s PRO 15 CO 0.20 -0.84 0.00 0.09 0.04 0.00 0.00 177.00 176.49 1wgd n ASN 16 N -2.29 0.00 0.05 6.66 3.02 -1.26 -4.13 115.26 117.31 1wgd n ASN 16 Ca 0.08 0.00 -0.11 0.00 -0.03 0.00 0.00 54.58 54.52 1wgd n ASN 16 Cb 0.53 0.00 -0.05 0.00 -0.61 0.00 0.00 39.78 39.66 1wgd n ASN 16 CO 0.00 0.00 0.00 -0.61 -2.62 0.00 0.00 177.26 174.03 1wgd h GLN 17 N 0.00 -0.39 -5.88 3.52 4.15 -2.01 -3.47 115.11 111.03 1wgd h GLN 17 Ca 0.00 0.03 -0.01 0.00 0.77 0.00 0.00 58.65 59.43 1wgd h GLN 17 Cb 0.00 0.09 0.00 0.00 0.21 0.00 0.00 27.48 27.78 1wgd h GLN 17 CO 0.00 -0.26 -0.91 0.54 -1.93 0.00 0.00 178.83 176.27 1wgd n ARG 18 N -5.38 -0.28 0.14 1.69 1.74 -0.41 -4.93 116.66 109.23 1wgd n ARG 18 Ca -0.05 0.71 0.00 0.00 -0.77 0.00 0.00 57.85 57.74 1wgd n ARG 18 Cb 0.30 -0.91 0.00 0.00 -1.02 0.00 0.00 32.46 30.83 1wgd n ARG 18 CO 0.00 0.00 0.00 1.58 -1.52 0.00 0.00 177.63 177.69 1wgd n HIS 19 N 1.17 -2.61 -4.15 -1.55 -0.00 -1.26 -5.11 115.22 101.71 1wgd n HIS 19 Ca -0.00 0.52 -0.15 0.00 0.46 0.00 0.00 57.72 58.54 1wgd n HIS 19 Cb 0.46 0.84 -0.13 0.00 -0.12 0.00 0.00 29.99 31.05 1wgd n HIS 19 CO 0.00 0.00 0.00 1.03 0.46 0.00 0.00 176.34 177.83 1wgd s ARG 20 N -1.92 0.55 0.13 1.57 0.52 -1.26 -5.15 118.95 113.39 1wgd s ARG 20 Ca 0.00 -0.53 0.02 0.00 -0.52 0.00 0.00 55.73 54.70 1wgd s ARG 20 Cb 0.00 -0.44 -0.04 0.00 0.52 0.00 0.00 34.95 34.99 1wgd s ARG 20 CO 0.00 0.10 0.26 0.16 0.02 0.00 0.00 175.30 175.84 1wgd s ASP 21 N -0.94 6.30 -0.17 0.23 -4.77 -1.26 -4.57 116.67 111.49 1wgd s ASP 21 Ca -0.04 0.18 -0.01 0.00 -3.30 0.00 0.00 52.55 49.39 1wgd s ASP 21 Cb -0.07 -1.90 0.05 0.00 -1.09 0.00 0.00 42.92 39.91 1wgd s ASP 21 CO 0.00 0.08 -0.04 -0.22 0.70 0.00 0.00 175.17 175.69 1wgd s LEU 22 N -3.06 1.64 -0.20 2.11 2.96 -1.09 -4.97 118.68 116.07 1wgd s LEU 22 Ca 0.34 -0.72 -0.08 0.00 -0.22 0.00 0.00 54.13 53.45 1wgd s LEU 22 Cb -0.11 -0.89 -0.04 0.00 0.50 0.00 0.00 46.19 45.65 1wgd s LEU 22 CO 0.28 -0.21 0.08 -0.70 -1.32 0.00 0.00 176.35 174.48 1wgd s GLU 23 N 1.64 3.96 0.17 1.98 -6.30 -1.26 0.34 118.70 119.23 1wgd s GLU 23 Ca -0.00 -0.34 -0.03 0.00 -2.50 0.00 0.00 54.97 52.09 1wgd s GLU 23 Cb -0.16 -3.27 -0.03 0.00 0.00 0.00 0.00 34.13 30.67 1wgd s GLU 23 CO -0.07 0.20 0.16 -0.48 0.02 0.00 0.00 175.26 175.09 1wgd s LEU 24 N 0.57 1.29 0.72 2.70 2.34 -0.59 -4.95 118.68 120.76 1wgd s LEU 24 Ca 0.04 -1.19 -0.14 0.00 0.06 0.00 0.00 54.13 52.90 1wgd s LEU 24 Cb -0.13 0.61 0.03 0.00 -0.56 0.00 0.00 46.19 46.14 1wgd s LEU 24 CO 0.01 -0.83 1.15 -0.55 -1.06 0.00 0.00 176.35 175.07 1wgd s SER 25 N -3.07 4.52 -0.34 1.48 0.15 -1.26 -0.12 113.70 115.07 1wgd s SER 25 Ca 0.28 2.13 0.16 0.00 0.70 0.00 0.00 55.95 59.22 1wgd s SER 25 Cb 0.06 -2.56 0.44 0.00 -1.71 0.00 0.00 66.02 62.24 1wgd s SER 25 CO 0.06 -2.03 1.00 0.61 1.20 0.00 0.00 173.24 174.07 1wgd n GLY 26 N -0.19 1.63 3.23 9.45 0.00 0.28 -4.64 105.19 114.95 1wgd n GLY 26 Ca 0.11 -1.12 -0.54 0.00 0.00 0.00 0.00 46.02 44.47 1wgd n GLY 26 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1wgd n ASP 27 N -0.11 -0.02 0.21 1.61 2.03 -1.26 -3.84 116.55 115.17 1wgd n ASP 27 Ca 0.08 1.07 0.12 0.00 0.52 0.00 0.00 54.79 56.59 1wgd n ASP 27 Cb 0.81 -0.85 0.66 0.00 -0.72 0.00 0.00 41.12 41.02 1wgd n ASP 27 CO 0.00 0.00 0.00 0.03 -1.92 0.00 0.00 177.20 175.31 1wgd h ARG 28 N 2.75 0.00 0.00 -0.67 3.08 -1.93 0.31 114.38 117.92 1wgd h ARG 28 Ca -0.47 0.00 -0.26 0.00 0.07 0.00 0.00 59.98 59.32 1wgd h ARG 28 Cb 1.32 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 31.33 1wgd h ARG 28 CO 0.60 0.00 -1.49 0.78 -1.07 0.00 0.00 179.97 178.79 1wgd h GLY 29 N 0.00 0.00 -1.51 0.04 0.00 -1.97 -2.95 103.07 96.68 1wgd h GLY 29 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 47.33 46.93 1wgd h GLY 29 CO 0.00 0.00 -1.34 0.79 0.00 0.00 0.00 176.54 175.99 1wgd n TRP 30 N -3.10 -1.55 -4.54 5.60 7.02 0.11 -4.89 117.44 116.08 1wgd n TRP 30 Ca -0.12 0.27 -0.22 0.00 -1.02 0.00 0.00 57.50 56.41 1wgd n TRP 30 Cb 1.00 -1.47 -0.15 0.00 -2.42 0.00 0.00 31.31 28.27 1wgd n TRP 30 CO 0.00 0.00 0.00 -1.12 -2.02 0.00 0.00 177.69 174.55 1wgd s SER 31 N -1.61 1.51 0.27 -0.99 0.01 -1.26 -4.05 113.70 107.57 1wgd s SER 31 Ca 0.45 -0.24 -0.09 0.00 1.31 0.00 0.00 55.95 57.38 1wgd s SER 31 Cb -0.04 -0.34 0.42 0.00 0.21 0.00 0.00 66.02 66.27 1wgd s SER 31 CO 0.57 0.11 1.53 0.52 0.41 0.00 0.00 173.24 176.38 1wgd n VAL 32 N 3.11 -0.43 -0.05 3.43 0.31 -1.16 0.20 118.33 123.75 1wgd n VAL 32 Ca -0.17 2.25 -0.11 0.00 -0.01 0.00 0.00 64.34 66.31 1wgd n VAL 32 Cb 0.54 -3.10 -0.05 0.00 -0.91 0.00 0.00 33.84 30.33 1wgd n VAL 32 CO 0.00 0.00 0.00 1.23 -1.32 0.00 0.00 176.83 176.74 1wgd h GLY 33 N 0.00 0.31 0.97 2.92 0.00 -1.80 -1.24 103.07 104.23 1wgd h GLY 33 Ca 0.45 -0.17 0.01 0.00 0.00 0.00 0.00 47.33 47.63 1wgd h GLY 33 CO -1.01 0.16 0.48 0.84 0.00 0.00 0.00 176.54 177.02 1wgd h HIS 34 N 0.15 0.91 0.67 5.60 6.17 0.15 -2.43 115.15 126.37 1wgd h HIS 34 Ca 0.06 0.02 -0.03 0.00 0.71 0.00 0.00 60.37 61.14 1wgd h HIS 34 Cb 0.18 -0.31 -0.01 0.00 2.52 0.00 0.00 27.41 29.79 1wgd h HIS 34 CO -0.01 0.56 -0.50 1.25 0.71 0.00 0.00 177.93 179.93 1wgd h LEU 35 N 0.97 -1.33 -0.97 0.26 5.85 0.26 -0.24 115.31 120.11 1wgd h LEU 35 Ca 0.28 0.09 0.10 0.00 0.84 0.00 0.00 57.88 59.19 1wgd h LEU 35 Cb -0.08 0.41 -0.12 0.00 0.37 0.00 0.00 40.66 41.24 1wgd h LEU 35 CO -0.07 -0.72 -0.54 0.29 -0.34 0.00 0.00 178.44 177.05 1wgd n LYS 36 N -5.59 -0.39 -0.17 1.25 5.02 -0.49 0.17 118.16 117.96 1wgd n LYS 36 Ca -0.14 1.48 -0.02 0.00 -2.02 0.00 0.00 58.31 57.61 1wgd n LYS 36 Cb 0.49 -2.17 0.05 0.00 -0.02 0.00 0.00 35.03 33.38 1wgd n LYS 36 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1wgd h ALA 37 N 0.64 0.40 -0.64 7.82 0.00 -1.18 0.31 119.26 126.61 1wgd h ALA 37 Ca 0.19 0.19 0.02 0.00 0.00 0.00 0.00 54.91 55.31 1wgd h ALA 37 Cb 0.43 0.37 -0.04 0.00 0.00 0.00 0.00 17.79 18.55 1wgd h ALA 37 CO -0.92 -0.43 0.40 1.25 0.00 0.00 0.00 179.25 179.55 1wgd h HIS 38 N 0.03 0.76 0.16 0.00 -0.00 0.26 -2.36 115.15 113.99 1wgd h HIS 38 Ca 0.26 0.02 -0.01 0.00 -0.00 0.00 0.00 60.37 60.64 1wgd h HIS 38 Cb 0.40 -0.25 -0.00 0.00 -0.00 0.00 0.00 27.41 27.56 1wgd h HIS 38 CO -0.41 0.45 -0.11 -0.07 -0.00 0.00 0.00 177.93 177.78 1wgd h LEU 39 N 0.80 -0.29 -1.85 0.26 3.38 0.45 -1.19 115.31 116.87 1wgd h LEU 39 Ca 0.25 0.02 0.54 0.00 0.09 0.00 0.00 57.88 58.78 1wgd h LEU 39 Cb -0.02 0.09 -0.07 0.00 0.09 0.00 0.00 40.66 40.75 1wgd h LEU 39 CO -0.09 -0.17 1.33 -1.54 0.09 0.00 0.00 178.44 178.07 1wgd n SER 40 N -2.93 0.00 0.12 -0.43 3.41 0.80 0.16 113.62 114.76 1wgd n SER 40 Ca -0.03 0.93 -0.11 0.00 -0.26 0.00 0.00 58.87 59.39 1wgd n SER 40 Cb 0.11 -0.46 -0.07 0.00 -0.26 0.00 0.00 64.21 63.52 1wgd n SER 40 CO 0.00 0.00 0.00 0.03 -0.16 0.00 0.00 175.04 174.91 1wgd h ARG 41 N 0.00 -0.34 0.00 4.33 3.08 -0.71 -3.10 114.38 117.64 1wgd h ARG 41 Ca 0.88 0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.95 1wgd h ARG 41 Cb 3.53 0.08 0.00 0.00 0.08 0.00 0.00 29.97 33.66 1wgd h ARG 41 CO -0.01 0.01 0.00 -0.39 -1.07 0.00 0.00 179.97 178.51 1wgd h VAL 42 N -0.87 0.00 -3.41 2.04 -1.51 0.25 -3.43 116.25 109.31 1wgd h VAL 42 Ca -0.04 -0.43 -0.55 0.00 -1.23 0.00 0.00 66.70 64.46 1wgd h VAL 42 Cb 0.51 1.32 -0.03 0.00 -2.13 0.00 0.00 31.29 30.96 1wgd h VAL 42 CO 0.06 0.00 0.23 -0.47 -1.23 0.00 0.00 177.57 176.16 1wgd s TYR 43 N -3.43 3.66 -0.74 5.19 5.04 0.43 -4.98 117.35 122.51 1wgd s TYR 43 Ca 0.04 1.51 -0.26 0.00 -2.44 0.00 0.00 57.07 55.92 1wgd s TYR 43 Cb 0.09 -2.95 0.00 0.00 0.35 0.00 0.00 41.96 39.45 1wgd s TYR 43 CO 0.50 0.10 1.60 -1.25 -1.34 0.00 0.00 175.55 175.15 1wgd s PRO 44 N 0.64 2.95 0.00 4.97 0.04 -1.26 -2.89 135.00 139.44 1wgd s PRO 44 Ca 0.44 -0.02 0.00 0.00 0.04 0.00 0.00 61.00 61.46 1wgd s PRO 44 Cb -0.20 -4.50 0.00 0.00 0.04 0.00 0.00 34.50 29.84 1wgd s PRO 44 CO 0.24 -2.52 0.00 -0.85 0.04 0.00 0.00 177.00 173.91 1wgd n GLU 45 N 9.19 0.00 -3.42 4.56 0.28 -1.26 -4.98 120.64 125.01 1wgd n GLU 45 Ca 0.17 0.00 -0.21 0.00 -0.16 0.00 0.00 57.16 56.96 1wgd n GLU 45 Cb 0.50 0.00 0.06 0.00 1.43 0.00 0.00 31.44 33.43 1wgd n GLU 45 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 177.13 177.51 1wgd n ARG 46 N 0.00 -1.81 0.00 3.44 3.00 -1.14 -4.92 116.66 115.23 1wgd n ARG 46 Ca 0.00 0.72 0.00 0.00 -0.01 0.00 0.00 57.85 58.56 1wgd n ARG 46 Cb 0.00 -5.14 0.00 0.00 0.00 0.00 0.00 32.46 27.32 1wgd n ARG 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.63 177.28 1wgd n PRO 47 N -3.57 0.60 -4.33 5.56 -0.04 -1.26 -4.87 135.00 127.09 1wgd n PRO 47 Ca -0.08 0.00 -0.29 0.00 -0.04 0.00 0.00 63.50 63.09 1wgd n PRO 47 Cb 0.61 0.00 -0.12 0.00 -0.04 0.00 0.00 33.50 33.95 1wgd n PRO 47 CO 0.00 0.00 0.00 1.03 -0.04 0.00 0.00 175.50 176.49 1wgd s ARG 48 N -0.80 1.67 0.05 0.54 1.81 -1.26 -4.88 118.95 116.08 1wgd s ARG 48 Ca 0.00 -1.26 -0.17 0.00 -1.72 0.00 0.00 55.73 52.59 1wgd s ARG 48 Cb 0.00 -2.04 -0.21 0.00 -0.45 0.00 0.00 34.95 32.25 1wgd s ARG 48 CO 0.00 0.46 1.19 -1.00 -0.68 0.00 0.00 175.30 175.27 1wgd h PRO 49 N 3.70 0.58 -0.66 3.54 0.13 -1.91 0.20 132.00 137.58 1wgd h PRO 49 Ca -0.50 -0.57 -0.04 0.00 -0.87 0.00 0.00 66.00 64.03 1wgd h PRO 49 Cb 1.17 0.15 -0.03 0.00 0.13 0.00 0.00 31.00 32.42 1wgd h PRO 49 CO 0.44 1.19 0.25 0.93 -0.23 0.00 0.00 178.00 180.58 1wgd h GLU 50 N 0.19 0.97 0.04 0.86 5.08 -1.96 -3.09 114.58 116.67 1wgd h GLU 50 Ca -0.08 -0.16 -0.00 0.00 -1.00 0.00 0.00 59.36 58.11 1wgd h GLU 50 Cb 1.41 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 30.50 1wgd h GLU 50 CO 0.15 0.80 -0.02 -0.44 -1.00 0.00 0.00 179.01 178.50 1wgd h ASP 51 N 0.95 -0.05 -2.28 1.42 5.19 -1.98 -3.46 116.42 116.22 1wgd h ASP 51 Ca 0.22 -0.63 -0.58 0.00 -0.62 0.00 0.00 57.03 55.42 1wgd h ASP 51 Cb 0.20 0.01 0.20 0.00 0.18 0.00 0.00 39.33 39.92 1wgd h ASP 51 CO -0.02 0.70 -1.18 0.00 -3.12 0.00 0.00 179.24 175.63 1wgd n GLN 52 N -4.75 0.07 -3.96 3.56 6.02 0.70 -4.68 117.38 114.34 1wgd n GLN 52 Ca -0.08 0.03 -0.23 0.00 -0.01 0.00 0.00 57.00 56.71 1wgd n GLN 52 Cb 0.33 -1.19 -0.17 0.00 1.02 0.00 0.00 30.24 30.23 1wgd n GLN 52 CO 0.00 0.00 0.00 1.03 -1.01 0.00 0.00 177.06 177.08 1wgd s ARG 53 N -1.68 0.95 -0.28 -1.09 0.52 0.14 -4.92 118.95 112.61 1wgd s ARG 53 Ca 0.54 -0.07 -0.09 0.00 -0.52 0.00 0.00 55.73 55.59 1wgd s ARG 53 Cb -0.38 -1.11 -0.03 0.00 0.52 0.00 0.00 34.95 33.96 1wgd s ARG 53 CO 0.69 -0.21 0.13 -0.51 0.02 0.00 0.00 175.30 175.42 1wgd s LEU 54 N 1.53 3.82 -0.05 2.53 1.02 -1.26 0.16 118.68 126.42 1wgd s LEU 54 Ca -0.01 -0.25 0.06 0.00 0.02 0.00 0.00 54.13 53.95 1wgd s LEU 54 Cb -0.13 -2.00 -0.01 0.00 0.02 0.00 0.00 46.19 44.06 1wgd s LEU 54 CO -0.04 -0.09 -0.25 -0.63 0.02 0.00 0.00 176.35 175.36 1wgd s ILE 55 N 1.66 2.02 -0.27 -0.59 1.09 0.12 -0.26 121.20 124.97 1wgd s ILE 55 Ca 0.06 -1.05 -0.00 0.00 -1.10 0.00 0.00 60.65 58.56 1wgd s ILE 55 Cb -0.16 -1.70 0.08 0.00 -1.06 0.00 0.00 42.46 39.62 1wgd s ILE 55 CO 0.07 0.56 0.04 -0.47 -0.10 0.00 0.00 174.94 175.04 1wgd s TYR 56 N -0.17 1.92 0.00 3.97 5.04 0.85 0.11 117.35 129.07 1wgd s TYR 56 Ca -0.03 -1.67 0.00 0.00 -2.44 0.00 0.00 57.07 52.93 1wgd s TYR 56 Cb -0.13 -1.65 0.00 0.00 0.35 0.00 0.00 41.96 40.53 1wgd s TYR 56 CO 0.03 -0.80 0.00 0.45 -1.34 0.00 0.00 175.55 173.89 1wgd n SER 57 N 4.79 0.00 0.00 4.32 2.88 -1.26 -2.93 113.62 121.42 1wgd n SER 57 Ca -0.05 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.49 1wgd n SER 57 Cb 0.44 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.90 1wgd n SER 57 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wgd n GLY 58 N -2.00 1.18 3.55 0.46 0.00 -1.26 -5.11 105.19 102.01 1wgd n GLY 58 Ca 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.68 1wgd n GLY 58 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1wgd s LYS 59 N 0.00 3.75 0.83 1.61 -2.85 -1.15 -5.04 119.74 116.89 1wgd s LYS 59 Ca 0.00 -0.46 -0.11 0.00 -1.00 0.00 0.00 55.97 54.41 1wgd s LYS 59 Cb 0.00 -3.01 0.09 0.00 -2.06 0.00 0.00 37.83 32.85 1wgd s LYS 59 CO 0.00 0.27 1.10 -1.17 0.10 0.00 0.00 175.35 175.65 1wgd s LEU 60 N 0.31 2.79 0.29 2.77 0.20 -1.26 -0.11 118.68 123.68 1wgd s LEU 60 Ca -0.01 1.81 0.07 0.00 0.69 0.00 0.00 54.13 56.70 1wgd s LEU 60 Cb -0.13 -4.38 -0.03 0.00 -0.43 0.00 0.00 46.19 41.21 1wgd s LEU 60 CO 0.02 -2.40 0.22 -0.76 -0.29 0.00 0.00 176.35 173.14 1wgd s LEU 61 N -6.14 3.65 -0.13 -0.68 1.43 0.65 -4.81 118.68 112.64 1wgd s LEU 61 Ca 0.63 -0.41 -0.02 0.00 -1.03 0.00 0.00 54.13 53.29 1wgd s LEU 61 Cb -0.18 -2.21 -0.03 0.00 0.03 0.00 0.00 46.19 43.80 1wgd s LEU 61 CO 0.57 -0.18 -0.05 -0.76 0.23 0.00 0.00 176.35 176.16 1wgd s LEU 62 N -3.89 3.22 0.63 1.79 1.43 -1.26 -4.83 118.68 115.77 1wgd s LEU 62 Ca 0.36 -0.10 0.26 0.00 -1.03 0.00 0.00 54.13 53.63 1wgd s LEU 62 Cb -0.07 -1.75 1.37 0.00 0.03 0.00 0.00 46.19 45.77 1wgd s LEU 62 CO 0.25 0.23 1.78 0.44 0.23 0.00 0.00 176.35 179.28 1wgd h ASP 63 N 6.27 0.00 0.63 2.29 3.32 -1.97 1.46 116.42 128.43 1wgd h ASP 63 Ca -0.36 0.00 -0.27 0.00 0.02 0.00 0.00 57.03 56.42 1wgd h ASP 63 Cb 1.19 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 40.71 1wgd h ASP 63 CO 0.59 0.00 -1.44 1.12 -1.72 0.00 0.00 179.24 177.79 1wgd h HIS 64 N 0.00 0.14 -4.06 4.55 2.07 -1.97 -3.23 115.15 112.65 1wgd h HIS 64 Ca 0.10 -0.10 -0.54 0.00 -2.85 0.00 0.00 60.37 56.99 1wgd h HIS 64 Cb 1.11 -0.01 0.19 0.00 2.57 0.00 0.00 27.41 31.27 1wgd h HIS 64 CO 0.00 1.13 0.19 1.04 -3.07 0.00 0.00 177.93 177.21 1wgd n GLN 65 N -3.27 0.06 -4.38 5.12 6.02 0.50 -4.88 117.38 116.56 1wgd n GLN 65 Ca -0.12 0.10 -0.28 0.00 -0.01 0.00 0.00 57.00 56.69 1wgd n GLN 65 Cb 1.01 -2.33 -0.12 0.00 1.02 0.00 0.00 30.24 29.82 1wgd n GLN 65 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1wgd h LEU 67 N 3.39 0.67 -0.91 0.00 3.38 -1.70 -0.77 115.31 119.37 1wgd h LEU 67 Ca -0.48 -0.09 0.08 0.00 0.09 0.00 0.00 57.88 57.48 1wgd h LEU 67 Cb 1.19 -0.17 -0.11 0.00 0.09 0.00 0.00 40.66 41.66 1wgd h LEU 67 CO 0.47 0.57 -0.58 -0.09 0.09 0.00 0.00 178.44 178.89 1wgd h ARG 68 N 0.73 -0.06 0.69 1.13 1.12 -1.79 1.19 114.38 117.39 1wgd h ARG 68 Ca 0.19 0.00 -0.03 0.00 -1.11 0.00 0.00 59.98 59.03 1wgd h ARG 68 Cb 0.04 0.01 0.01 0.00 -0.01 0.00 0.00 29.97 30.02 1wgd h ARG 68 CO -0.03 -0.04 -0.33 0.22 -3.11 0.00 0.00 179.97 176.68 1wgd h ASP 69 N -0.06 -0.78 -0.01 -3.80 1.82 -1.84 -3.30 116.42 108.45 1wgd h ASP 69 Ca 0.15 -0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.79 1wgd h ASP 69 Cb 0.44 0.20 -0.00 0.00 0.68 0.00 0.00 39.33 40.65 1wgd h ASP 69 CO -0.89 -0.42 -0.00 -0.07 -1.61 0.00 0.00 179.24 176.24 1wgd h LEU 70 N -1.17 -0.02 -9.85 2.28 3.38 -0.26 -3.38 115.31 106.31 1wgd h LEU 70 Ca -0.09 0.00 -0.52 0.00 0.09 0.00 0.00 57.88 57.36 1wgd h LEU 70 Cb 0.73 0.01 0.05 0.00 0.09 0.00 0.00 40.66 41.54 1wgd h LEU 70 CO 0.15 -0.00 0.62 -0.76 0.09 0.00 0.00 178.44 178.54 1wgd s LEU 71 N -6.03 4.45 0.00 1.67 1.43 0.40 -5.03 118.68 115.57 1wgd s LEU 71 Ca -0.00 2.60 0.00 0.00 -1.03 0.00 0.00 54.13 55.70 1wgd s LEU 71 Cb 0.00 -3.64 0.00 0.00 0.03 0.00 0.00 46.19 42.58 1wgd s LEU 71 CO 0.00 -0.47 0.00 -0.81 0.23 0.00 0.00 176.35 175.30 1wgd n PRO 72 N 1.06 0.31 -3.40 1.29 -0.04 -1.26 -4.67 135.00 128.28 1wgd n PRO 72 Ca 0.01 0.00 -0.16 0.00 -0.04 0.00 0.00 63.50 63.30 1wgd n PRO 72 Cb 0.42 0.00 -0.10 0.00 -0.04 0.00 0.00 33.50 33.79 1wgd n PRO 72 CO 0.00 0.00 0.00 -1.59 -0.04 0.00 0.00 175.50 173.87 1wgd s LYS 73 N -1.38 0.31 0.00 0.54 -2.85 -1.26 -5.02 119.74 110.08 1wgd s LYS 73 Ca 0.00 -0.04 0.00 0.00 -1.00 0.00 0.00 55.97 54.93 1wgd s LYS 73 Cb 0.00 -0.69 0.00 0.00 -2.06 0.00 0.00 37.83 35.08 1wgd s LYS 73 CO 0.00 -0.96 0.00 1.04 0.10 0.00 0.00 175.35 175.53 1wgd n GLN 74 N 5.32 0.00 -2.69 1.78 6.02 -1.26 -5.09 117.38 121.46 1wgd n GLN 74 Ca -0.02 0.00 -0.05 0.00 -0.01 0.00 0.00 57.00 56.92 1wgd n GLN 74 Cb 0.47 0.00 0.06 0.00 1.02 0.00 0.00 30.24 31.79 1wgd n GLN 74 CO 0.00 0.00 0.00 -0.85 -1.01 0.00 0.00 177.06 175.20 1wgd n GLU 75 N -0.18 0.28 -3.58 -1.09 0.28 -1.26 -5.16 120.64 109.93 1wgd n GLU 75 Ca 0.00 -1.01 -0.07 0.00 -0.16 0.00 0.00 57.16 55.92 1wgd n GLU 75 Cb 0.00 -0.49 -0.03 0.00 1.43 0.00 0.00 31.44 32.34 1wgd n GLU 75 CO 0.00 0.00 0.00 0.21 -0.16 0.00 0.00 177.13 177.18 1wgd s LYS 76 N 0.45 0.45 0.00 3.44 2.47 -1.26 -5.18 119.74 120.11 1wgd s LYS 76 Ca 0.27 -0.04 0.00 0.00 -1.56 0.00 0.00 55.97 54.64 1wgd s LYS 76 Cb 0.18 0.21 0.00 0.00 -1.46 0.00 0.00 37.83 36.76 1wgd s LYS 76 CO -0.12 -0.17 0.00 0.54 0.16 0.00 0.00 175.35 175.76 1wgd n ARG 77 N 0.25 0.02 -3.82 4.03 3.00 -1.26 -5.02 116.66 113.87 1wgd n ARG 77 Ca -0.05 0.00 -0.15 0.00 -0.01 0.00 0.00 57.85 57.64 1wgd n ARG 77 Cb 0.59 0.00 -0.16 0.00 0.00 0.00 0.00 32.46 32.89 1wgd n ARG 77 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.63 176.62 1wgd s HIS 78 N -0.89 0.10 -0.40 -1.55 3.76 -1.04 -5.02 115.29 110.27 1wgd s HIS 78 Ca 0.00 0.09 -0.07 0.00 -0.15 0.00 0.00 55.06 54.93 1wgd s HIS 78 Cb 0.00 -0.28 0.08 0.00 1.11 0.00 0.00 32.58 33.49 1wgd s HIS 78 CO 0.00 -0.10 0.20 0.08 -0.85 0.00 0.00 174.74 174.08 1wgd s VAL 79 N 1.03 3.87 0.54 -0.90 1.01 -1.26 0.55 120.40 125.23 1wgd s VAL 79 Ca -0.09 -1.49 -0.04 0.00 0.00 0.00 0.00 61.98 60.36 1wgd s VAL 79 Cb -0.13 -3.38 0.00 0.00 0.00 0.00 0.00 36.38 32.87 1wgd s VAL 79 CO -0.03 -0.46 0.82 -0.76 0.00 0.00 0.00 175.10 174.68 1wgd s LEU 80 N 1.35 3.37 -0.36 3.92 2.01 0.49 -4.51 118.68 124.96 1wgd s LEU 80 Ca 0.03 0.57 0.01 0.00 0.01 0.00 0.00 54.13 54.75 1wgd s LEU 80 Cb -0.22 -3.42 0.11 0.00 0.01 0.00 0.00 46.19 42.67 1wgd s LEU 80 CO 0.01 -0.94 0.13 -1.00 1.01 0.00 0.00 176.35 175.56 1wgd s HIS 81 N -2.84 2.20 -0.66 0.29 3.76 0.30 0.17 115.29 118.50 1wgd s HIS 81 Ca 0.52 -2.19 -0.22 0.00 -0.15 0.00 0.00 55.06 53.02 1wgd s HIS 81 Cb -0.10 -2.02 0.08 0.00 1.11 0.00 0.00 32.58 31.65 1wgd s HIS 81 CO 0.43 -0.86 0.94 -1.17 -0.85 0.00 0.00 174.74 173.23 1wgd s LEU 82 N 1.10 4.52 0.05 0.89 2.96 -1.25 0.13 118.68 127.09 1wgd s LEU 82 Ca 0.12 -1.08 -0.24 0.00 -0.22 0.00 0.00 54.13 52.71 1wgd s LEU 82 Cb -0.20 -2.40 -0.06 0.00 0.50 0.00 0.00 46.19 44.03 1wgd s LEU 82 CO -0.15 -1.39 0.73 -0.69 -1.32 0.00 0.00 176.35 173.53 1wgd s VAL 83 N 3.86 4.72 0.41 1.68 1.01 0.42 -4.83 120.40 127.67 1wgd s VAL 83 Ca 0.21 1.55 -0.01 0.00 0.00 0.00 0.00 61.98 63.74 1wgd s VAL 83 Cb -0.17 -4.08 -0.02 0.00 0.00 0.00 0.00 36.38 32.11 1wgd s VAL 83 CO 0.09 0.40 0.64 0.00 0.00 0.00 0.00 175.10 176.23 1wgd n ASN 85 N -1.98 3.52 -1.69 0.00 2.85 -1.26 -4.91 115.26 111.79 1wgd n ASN 85 Ca -0.02 -2.98 0.00 0.00 -0.11 0.00 0.00 54.58 51.47 1wgd n ASN 85 Cb 0.56 -0.71 0.00 0.00 1.24 0.00 0.00 39.78 40.88 1wgd n ASN 85 CO 0.00 0.00 0.00 0.52 -2.11 0.00 0.00 177.26 175.67 1wgd n VAL 86 N -0.46 -8.19 -3.85 3.44 0.31 -1.26 -4.67 118.33 103.65 1wgd n VAL 86 Ca 0.36 2.55 -0.29 0.00 -0.01 0.00 0.00 64.34 66.96 1wgd n VAL 86 Cb 1.21 -3.97 0.00 0.00 -0.91 0.00 0.00 33.84 30.17 1wgd n VAL 86 CO 0.00 0.00 0.00 1.17 -1.32 0.00 0.00 176.83 176.68 1wgd n LYS 87 N 0.94 -1.29 -0.26 5.55 4.81 -1.26 -4.51 118.16 122.13 1wgd n LYS 87 Ca 0.00 0.62 0.04 0.00 -0.87 0.00 0.00 58.31 58.10 1wgd n LYS 87 Cb 0.00 -2.32 -0.01 0.00 0.02 0.00 0.00 35.03 32.72 1wgd n LYS 87 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1wgd n SER 88 N -2.54 -2.78 -2.20 3.14 2.88 -1.26 -4.78 113.62 106.08 1wgd n SER 88 Ca -0.28 0.28 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 1wgd n SER 88 Cb 0.67 -0.94 0.00 0.00 -0.75 0.00 0.00 64.21 63.19 1wgd n SER 88 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wgd n GLY 89 N -0.91 -2.77 0.06 0.46 0.00 -1.26 -4.50 105.19 96.27 1wgd n GLY 89 Ca 0.00 -0.99 -0.13 0.00 0.00 0.00 0.00 46.02 44.90 1wgd n GLY 89 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wgd h PRO 90 N 0.00 -0.00 -6.49 1.61 0.13 -1.92 -3.48 132.00 121.85 1wgd h PRO 90 Ca 0.00 0.00 -0.34 0.00 -0.87 0.00 0.00 66.00 64.79 1wgd h PRO 90 Cb 0.00 0.00 0.02 0.00 0.13 0.00 0.00 31.00 31.15 1wgd h PRO 90 CO 0.00 0.74 -1.17 0.45 -0.23 0.00 0.00 178.00 177.79 1wgd n SER 91 N -4.73 -5.71 -3.67 1.44 2.88 -1.26 -4.98 113.62 97.59 1wgd n SER 91 Ca -0.09 -0.07 -0.22 0.00 -1.33 0.00 0.00 58.87 57.16 1wgd n SER 91 Cb 0.36 -1.80 -0.18 0.00 -0.75 0.00 0.00 64.21 61.85 1wgd n SER 91 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1wgd s SER 92 N -1.46 1.62 0.00 -3.46 0.15 -1.26 -5.20 113.70 104.09 1wgd s SER 92 Ca 0.34 -0.18 0.20 0.00 0.70 0.00 0.00 55.95 57.01 1wgd s SER 92 Cb -0.04 -0.22 0.16 0.00 -1.71 0.00 0.00 66.02 64.21 1wgd s SER 92 CO 0.78 -0.28 1.14 0.61 1.20 0.00 0.00 173.24 176.69