#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 -0.46 -0.26 1.61 0.01 -1.26 -5.12 113.70 108.22 1wgd s SER 2 Ca 0.00 1.03 -0.01 0.00 1.31 0.00 0.00 55.95 58.28 1wgd s SER 2 Cb 0.00 1.19 0.13 0.00 0.21 0.00 0.00 66.02 67.55 1wgd s SER 2 CO 0.00 -0.22 0.33 -0.44 0.41 0.00 0.00 173.24 173.33 1wgd s SER 3 N 2.10 0.90 0.00 2.44 0.01 -1.26 -4.96 113.70 112.94 1wgd s SER 3 Ca -0.06 -0.29 0.00 0.00 1.31 0.00 0.00 55.95 56.91 1wgd s SER 3 Cb -0.10 0.81 0.00 0.00 0.21 0.00 0.00 66.02 66.94 1wgd s SER 3 CO -0.14 -0.34 0.00 0.61 0.41 0.00 0.00 173.24 173.78 1wgd n GLY 4 N 5.34 0.52 3.39 3.44 0.00 -1.26 -5.12 105.19 111.50 1wgd n GLY 4 Ca -0.02 -0.51 -0.12 0.00 0.00 0.00 0.00 46.02 45.36 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 -2.18 -0.56 -0.95 1.61 1.04 -1.26 -5.10 113.70 106.30 1wgd s SER 5 Ca 0.00 1.03 -0.13 0.00 0.48 0.00 0.00 55.95 57.33 1wgd s SER 5 Cb 0.00 1.00 0.23 0.00 0.10 0.00 0.00 66.02 67.35 1wgd s SER 5 CO 0.00 -0.18 0.95 -0.44 0.98 0.00 0.00 173.24 174.54 1wgd s SER 6 N 0.63 6.96 0.27 7.02 0.01 -1.26 -5.01 113.70 122.33 1wgd s SER 6 Ca -0.03 -2.97 0.03 0.00 1.31 0.00 0.00 55.95 54.29 1wgd s SER 6 Cb -0.05 -2.23 0.03 0.00 0.21 0.00 0.00 66.02 63.98 1wgd s SER 6 CO -0.04 -0.52 0.28 0.61 0.41 0.00 0.00 173.24 173.98 1wgd n GLY 7 N 3.66 2.49 3.64 3.44 0.00 -1.26 -4.83 105.19 112.32 1wgd n GLY 7 Ca 0.19 -2.21 -0.29 0.00 0.00 0.00 0.00 46.02 43.72 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 -1.07 1.40 -0.24 1.61 -7.23 -1.26 -4.88 120.40 108.73 1wgd s VAL 8 Ca 0.21 -2.00 -0.00 0.00 -1.81 0.00 0.00 61.98 58.38 1wgd s VAL 8 Cb -0.02 -2.58 0.07 0.00 0.56 0.00 0.00 36.38 34.41 1wgd s VAL 8 CO 0.14 0.00 -0.00 -0.89 -0.31 0.00 0.00 175.10 174.03 1wgd s THR 9 N -2.92 1.24 -0.14 5.32 2.01 -1.26 -2.34 115.64 117.55 1wgd s THR 9 Ca 0.23 -1.16 -0.14 0.00 0.31 0.00 0.00 61.69 60.93 1wgd s THR 9 Cb 0.06 -1.65 -0.05 0.00 0.01 0.00 0.00 72.50 70.87 1wgd s THR 9 CO 0.12 -0.24 0.33 -0.76 -0.69 0.00 0.00 174.62 173.37 1wgd s LEU 10 N 1.51 4.27 -0.56 4.42 1.43 -0.22 -0.83 118.68 128.68 1wgd s LEU 10 Ca -0.01 0.59 -0.13 0.00 -1.03 0.00 0.00 54.13 53.55 1wgd s LEU 10 Cb -0.18 -2.44 0.14 0.00 0.03 0.00 0.00 46.19 43.74 1wgd s LEU 10 CO -0.09 0.11 0.49 -0.22 0.23 0.00 0.00 176.35 176.87 1wgd s LEU 11 N 0.33 6.10 -0.68 1.79 2.96 0.78 -1.43 118.68 128.53 1wgd s LEU 11 Ca 0.19 -1.99 -0.26 0.00 -0.22 0.00 0.00 54.13 51.84 1wgd s LEU 11 Cb -0.14 -2.14 -0.01 0.00 0.50 0.00 0.00 46.19 44.40 1wgd s LEU 11 CO 0.06 -0.76 1.73 -0.69 -1.32 0.00 0.00 176.35 175.37 1wgd s VAL 12 N 1.27 3.46 0.40 1.68 1.01 0.20 -0.10 120.40 128.33 1wgd s VAL 12 Ca 0.06 0.16 0.03 0.00 0.00 0.00 0.00 61.98 62.24 1wgd s VAL 12 Cb -0.26 -4.20 -0.00 0.00 0.00 0.00 0.00 36.38 31.92 1wgd s VAL 12 CO 0.00 -1.16 0.59 -0.54 0.00 0.00 0.00 175.10 173.99 1wgd s LYS 13 N 6.69 3.07 -0.16 2.72 1.02 0.13 -1.33 119.74 131.88 1wgd s LYS 13 Ca 0.60 -0.71 0.00 0.00 0.02 0.00 0.00 55.97 55.88 1wgd s LYS 13 Cb -0.11 -2.67 0.03 0.00 -0.52 0.00 0.00 37.83 34.57 1wgd s LYS 13 CO 0.16 -0.14 -0.11 -1.12 -0.92 0.00 0.00 175.35 173.23 1wgd s SER 14 N -4.20 2.77 0.14 2.83 0.01 -1.26 -2.95 113.70 111.03 1wgd s SER 14 Ca 0.47 -0.57 -0.05 0.00 1.31 0.00 0.00 55.95 57.11 1wgd s SER 14 Cb -0.10 -1.08 -0.07 0.00 0.21 0.00 0.00 66.02 64.99 1wgd s SER 14 CO 0.35 -0.11 1.33 1.55 0.41 0.00 0.00 173.24 176.77 1wgd h PRO 15 N 8.07 0.46 0.00 12.44 0.13 -1.96 -1.62 132.00 149.52 1wgd h PRO 15 Ca -0.32 -0.45 -0.08 0.00 -0.87 0.00 0.00 66.00 64.29 1wgd h PRO 15 Cb 1.12 0.12 -0.01 0.00 0.13 0.00 0.00 31.00 32.36 1wgd h PRO 15 CO 0.47 1.09 -0.78 -1.71 -0.23 0.00 0.00 178.00 176.84 1wgd n ASN 16 N -3.79 1.83 -0.10 1.44 5.15 -1.26 -4.40 115.26 114.12 1wgd n ASN 16 Ca -0.06 0.56 -0.06 0.00 -0.60 0.00 0.00 54.58 54.42 1wgd n ASN 16 Cb 0.79 -0.89 0.01 0.00 -0.53 0.00 0.00 39.78 39.16 1wgd n ASN 16 CO 0.00 0.00 0.00 -0.61 1.40 0.00 0.00 177.26 178.05 1wgd h GLN 17 N -1.00 -0.08 -6.35 1.20 4.15 -1.98 -3.46 115.11 107.59 1wgd h GLN 17 Ca -0.11 0.01 -0.39 0.00 0.77 0.00 0.00 58.65 58.92 1wgd h GLN 17 Cb 0.77 0.02 0.02 0.00 0.21 0.00 0.00 27.48 28.50 1wgd h GLN 17 CO -0.07 -0.05 -1.14 0.54 -1.93 0.00 0.00 178.83 176.18 1wgd n ARG 18 N -5.34 -1.76 0.00 1.69 1.74 -0.61 -4.88 116.66 107.51 1wgd n ARG 18 Ca 0.01 1.23 0.00 0.00 -0.77 0.00 0.00 57.85 58.33 1wgd n ARG 18 Cb 0.25 -1.90 0.00 0.00 -1.02 0.00 0.00 32.46 29.79 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 -0.52 -0.93 -4.13 -1.55 -0.00 -1.26 -5.09 115.22 101.73 1wgd n HIS 19 Ca -0.12 0.00 -0.15 0.00 0.46 0.00 0.00 57.72 57.91 1wgd n HIS 19 Cb 0.65 0.46 -0.13 0.00 -0.12 0.00 0.00 29.99 30.85 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 -0.92 0.52 0.45 1.57 1.81 -1.26 -5.13 118.95 115.99 1wgd s ARG 20 Ca 0.00 -0.50 0.00 0.00 -1.72 0.00 0.00 55.73 53.51 1wgd s ARG 20 Cb 0.00 -0.40 -0.00 0.00 -0.45 0.00 0.00 34.95 34.09 1wgd s ARG 20 CO 0.00 0.09 0.67 -0.51 -0.68 0.00 0.00 175.30 174.87 1wgd s ASP 21 N -0.89 5.85 -0.18 0.23 1.01 -1.26 -4.69 116.67 116.74 1wgd s ASP 21 Ca -0.04 0.29 -0.02 0.00 0.71 0.00 0.00 52.55 53.49 1wgd s ASP 21 Cb -0.06 -1.54 0.06 0.00 1.01 0.00 0.00 42.92 42.38 1wgd s ASP 21 CO 0.00 -0.69 0.02 -0.22 0.21 0.00 0.00 175.17 174.49 1wgd s LEU 22 N -4.55 1.28 -0.23 1.23 2.96 -0.44 -4.96 118.68 113.97 1wgd s LEU 22 Ca 0.48 -0.77 -0.13 0.00 -0.22 0.00 0.00 54.13 53.49 1wgd s LEU 22 Cb -0.10 -0.66 -0.04 0.00 0.50 0.00 0.00 46.19 45.89 1wgd s LEU 22 CO 0.38 -0.28 0.28 -0.70 -1.32 0.00 0.00 176.35 174.71 1wgd s GLU 23 N 1.81 4.09 0.08 1.98 -6.30 -1.26 0.59 118.70 119.70 1wgd s GLU 23 Ca -0.01 -0.05 -0.04 0.00 -2.50 0.00 0.00 54.97 52.38 1wgd s GLU 23 Cb -0.17 -3.56 -0.03 0.00 0.00 0.00 0.00 34.13 30.37 1wgd s GLU 23 CO -0.07 -0.05 0.07 -0.48 0.02 0.00 0.00 175.26 174.75 1wgd s LEU 24 N 1.36 1.96 0.79 2.70 2.34 -0.51 -4.97 118.68 122.35 1wgd s LEU 24 Ca 0.13 -0.93 -0.14 0.00 0.06 0.00 0.00 54.13 53.25 1wgd s LEU 24 Cb -0.14 0.52 0.05 0.00 -0.56 0.00 0.00 46.19 46.06 1wgd s LEU 24 CO 0.07 -0.68 1.01 -0.24 -1.06 0.00 0.00 176.35 175.45 1wgd n SER 25 N 0.01 0.40 0.04 1.48 2.88 -1.26 -1.06 113.62 116.10 1wgd n SER 25 Ca -0.12 0.58 0.00 0.00 -1.33 0.00 0.00 58.87 58.00 1wgd n SER 25 Cb 0.62 -1.43 0.00 0.00 -0.75 0.00 0.00 64.21 62.65 1wgd n SER 25 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wgd n GLY 26 N 0.88 -0.04 1.67 0.46 0.00 -0.99 -4.64 105.19 102.53 1wgd n GLY 26 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.14 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 -3.36 -7.69 0.03 1.61 -0.08 -1.26 -4.20 116.55 101.59 1wgd n ASP 27 Ca 0.00 1.09 0.08 0.00 -1.51 0.00 0.00 54.79 54.45 1wgd n ASP 27 Cb 0.13 -4.12 0.34 0.00 2.34 0.00 0.00 41.12 39.81 1wgd n ASP 27 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 1wgd n ARG 28 N 1.13 0.04 -0.04 -0.67 1.74 -1.26 -1.38 116.66 116.23 1wgd n ARG 28 Ca 0.00 0.30 0.12 0.00 -0.77 0.00 0.00 57.85 57.50 1wgd n ARG 28 Cb 0.00 -1.58 0.31 0.00 -1.02 0.00 0.00 32.46 30.17 1wgd n ARG 28 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1wgd n GLY 29 N -0.05 0.62 1.08 -0.13 0.00 -1.26 -3.44 105.19 102.01 1wgd n GLY 29 Ca 0.03 -0.56 -0.08 0.00 0.00 0.00 0.00 46.02 45.40 1wgd n GLY 29 CO 0.00 0.00 0.00 0.79 0.00 0.00 0.00 173.32 174.11 1wgd n TRP 30 N 0.78 -3.86 -3.71 1.61 7.02 -0.48 -5.02 117.44 113.78 1wgd n TRP 30 Ca 0.17 -0.33 -0.15 0.00 -1.02 0.00 0.00 57.50 56.17 1wgd n TRP 30 Cb 0.47 -0.30 -0.15 0.00 -2.42 0.00 0.00 31.31 28.91 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 -2.38 0.27 0.32 -0.99 0.01 -1.26 -4.25 113.70 105.42 1wgd s SER 31 Ca 0.21 0.30 0.06 0.00 1.31 0.00 0.00 55.95 57.83 1wgd s SER 31 Cb -0.01 0.21 0.87 0.00 0.21 0.00 0.00 66.02 67.30 1wgd s SER 31 CO 0.15 -0.19 1.56 0.52 0.41 0.00 0.00 173.24 175.70 1wgd n VAL 32 N 4.68 -0.42 -0.17 3.43 0.31 -0.57 0.19 118.33 125.78 1wgd n VAL 32 Ca -0.17 2.16 -0.09 0.00 -0.01 0.00 0.00 64.34 66.23 1wgd n VAL 32 Cb 0.51 -3.22 0.01 0.00 -0.91 0.00 0.00 33.84 30.22 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 0.80 0.55 2.92 0.00 0.18 -2.28 103.07 105.24 1wgd h GLY 33 Ca 0.65 -0.46 -0.01 0.00 0.00 0.00 0.00 47.33 47.51 1wgd h GLY 33 CO -0.91 0.43 -0.11 0.84 0.00 0.00 0.00 176.54 176.80 1wgd h HIS 34 N 0.65 -0.28 -0.99 5.60 6.17 0.18 -3.21 115.15 123.27 1wgd h HIS 34 Ca 0.16 -0.01 0.17 0.00 0.71 0.00 0.00 60.37 61.40 1wgd h HIS 34 Cb 0.25 0.09 -0.17 0.00 2.52 0.00 0.00 27.41 30.10 1wgd h HIS 34 CO 0.01 0.09 -0.35 1.25 0.71 0.00 0.00 177.93 179.65 1wgd h LEU 35 N -0.76 -1.28 -0.75 0.26 5.85 0.20 0.28 115.31 119.11 1wgd h LEU 35 Ca -0.03 0.31 0.07 0.00 0.84 0.00 0.00 57.88 59.06 1wgd h LEU 35 Cb 0.50 0.71 -0.09 0.00 0.37 0.00 0.00 40.66 42.16 1wgd h LEU 35 CO 0.05 -0.30 -0.45 0.29 -0.34 0.00 0.00 178.44 177.70 1wgd n LYS 36 N -5.52 -0.33 0.17 1.25 5.02 -0.86 0.89 118.16 118.77 1wgd n LYS 36 Ca 0.12 1.33 -0.15 0.00 -2.02 0.00 0.00 58.31 57.58 1wgd n LYS 36 Cb 0.43 -1.95 -0.09 0.00 -0.02 0.00 0.00 35.03 33.40 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 0.19 -1.02 -1.00 7.82 0.00 -0.57 0.59 119.26 125.29 1wgd h ALA 37 Ca 0.12 -0.13 0.37 0.00 0.00 0.00 0.00 54.91 55.27 1wgd h ALA 37 Cb 0.31 0.78 -0.18 0.00 0.00 0.00 0.00 17.79 18.70 1wgd h ALA 37 CO -0.71 -1.09 0.40 1.25 0.00 0.00 0.00 179.25 179.09 1wgd h HIS 38 N -0.76 0.59 0.77 0.00 -0.00 0.34 0.46 115.15 116.55 1wgd h HIS 38 Ca -0.03 0.05 -0.04 0.00 -0.00 0.00 0.00 60.37 60.35 1wgd h HIS 38 Cb 0.71 -0.09 0.01 0.00 -0.00 0.00 0.00 27.41 28.04 1wgd h HIS 38 CO -0.35 -0.44 -0.37 -0.07 -0.00 0.00 0.00 177.93 176.70 1wgd h LEU 39 N 0.03 -0.87 -1.83 0.26 3.38 0.21 -2.36 115.31 114.12 1wgd h LEU 39 Ca 0.77 0.02 0.53 0.00 0.09 0.00 0.00 57.88 59.28 1wgd h LEU 39 Cb 1.91 0.23 -0.07 0.00 0.09 0.00 0.00 40.66 42.82 1wgd h LEU 39 CO -0.80 -0.53 1.38 -0.24 0.09 0.00 0.00 178.44 178.34 1wgd n SER 40 N -5.48 0.00 0.00 -0.43 2.88 0.15 0.02 113.62 110.77 1wgd n SER 40 Ca -0.13 0.95 0.00 0.00 -1.33 0.00 0.00 58.87 58.35 1wgd n SER 40 Cb 0.42 -0.46 0.00 0.00 -0.75 0.00 0.00 64.21 63.42 1wgd n SER 40 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 1wgd n ARG 41 N -3.80 0.00 0.10 -1.46 5.12 -0.66 -3.21 116.66 112.75 1wgd n ARG 41 Ca 0.41 0.49 0.20 0.00 -1.93 0.00 0.00 57.85 57.02 1wgd n ARG 41 Cb 1.93 -1.24 0.69 0.00 -1.16 0.00 0.00 32.46 32.68 1wgd n ARG 41 CO 0.00 0.00 0.00 -0.39 -1.93 0.00 0.00 177.63 175.31 1wgd h VAL 42 N 0.00 0.23 -3.25 1.55 -1.51 -0.63 -3.38 116.25 109.26 1wgd h VAL 42 Ca 0.00 0.00 -0.57 0.00 -1.23 0.00 0.00 66.70 64.90 1wgd h VAL 42 Cb 0.00 0.53 -0.06 0.00 -2.13 0.00 0.00 31.29 29.64 1wgd h VAL 42 CO 0.00 0.00 0.53 -0.47 -1.23 0.00 0.00 177.57 176.40 1wgd s TYR 43 N -4.47 3.44 -0.79 5.19 5.04 0.10 -4.97 117.35 120.89 1wgd s TYR 43 Ca -0.04 1.43 -0.26 0.00 -2.44 0.00 0.00 57.07 55.76 1wgd s TYR 43 Cb 0.13 -3.13 0.00 0.00 0.35 0.00 0.00 41.96 39.32 1wgd s TYR 43 CO 0.47 -0.27 1.62 -1.25 -1.34 0.00 0.00 175.55 174.77 1wgd s PRO 44 N 2.27 2.97 0.00 4.97 0.04 -1.26 -2.92 135.00 141.07 1wgd s PRO 44 Ca 0.43 -0.17 0.00 0.00 0.04 0.00 0.00 61.00 61.30 1wgd s PRO 44 Cb -0.17 -4.65 0.00 0.00 0.04 0.00 0.00 34.50 29.72 1wgd s PRO 44 CO 0.14 -2.58 0.00 -0.85 0.04 0.00 0.00 177.00 173.75 1wgd n GLU 45 N 9.12 0.00 -3.22 4.56 0.28 -1.26 -5.00 120.64 125.12 1wgd n GLU 45 Ca 0.21 0.00 -0.10 0.00 -0.16 0.00 0.00 57.16 57.12 1wgd n GLU 45 Cb 0.50 0.00 0.03 0.00 1.43 0.00 0.00 31.44 33.40 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 -1.67 0.00 3.44 3.00 -1.15 -5.01 116.66 115.27 1wgd n ARG 46 Ca 0.00 1.14 0.00 0.00 -0.01 0.00 0.00 57.85 58.98 1wgd n ARG 46 Cb 0.00 -5.48 0.00 0.00 0.00 0.00 0.00 32.46 26.98 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 -2.57 -0.17 -4.48 5.56 -0.04 -1.26 -5.06 135.00 126.98 1wgd n PRO 47 Ca -0.05 0.00 -0.34 0.00 -0.04 0.00 0.00 63.50 63.07 1wgd n PRO 47 Cb 0.56 0.00 -0.10 0.00 -0.04 0.00 0.00 33.50 33.92 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 -2.34 2.95 0.13 0.54 0.52 -1.26 -4.89 118.95 114.60 1wgd s ARG 48 Ca 0.00 -0.47 -0.06 0.00 -0.52 0.00 0.00 55.73 54.68 1wgd s ARG 48 Cb 0.00 -2.72 -0.09 0.00 0.52 0.00 0.00 34.95 32.66 1wgd s ARG 48 CO 0.00 0.65 1.32 -1.00 0.02 0.00 0.00 175.30 176.28 1wgd h PRO 49 N 5.34 0.49 0.00 3.54 0.13 -1.93 0.26 132.00 139.83 1wgd h PRO 49 Ca -0.48 -0.48 0.00 0.00 -0.87 0.00 0.00 66.00 64.17 1wgd h PRO 49 Cb 1.18 0.13 0.00 0.00 0.13 0.00 0.00 31.00 32.44 1wgd h PRO 49 CO 0.54 1.12 0.01 -1.91 -0.23 0.00 0.00 178.00 177.53 1wgd n GLU 50 N -3.80 0.12 -0.08 0.86 0.00 -1.26 -1.94 120.64 114.54 1wgd n GLU 50 Ca -0.07 0.62 -0.12 0.00 0.00 0.00 0.00 57.16 57.59 1wgd n GLU 50 Cb 0.80 -1.92 -0.07 0.00 0.00 0.00 0.00 31.44 30.26 1wgd n GLU 50 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.13 176.88 1wgd n ASP 51 N -2.18 2.51 -3.84 4.31 9.92 -1.12 -4.97 116.55 121.18 1wgd n ASP 51 Ca -0.01 -0.03 -0.53 0.00 -0.53 0.00 0.00 54.79 53.69 1wgd n ASP 51 Cb 0.04 -0.29 -0.11 0.00 -0.64 0.00 0.00 41.12 40.12 1wgd n ASP 51 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1wgd n GLN 52 N -3.09 0.00 -3.20 -1.24 6.02 0.06 -4.66 117.38 111.27 1wgd n GLN 52 Ca -0.28 0.00 -0.43 0.00 -0.01 0.00 0.00 57.00 56.28 1wgd n GLN 52 Cb 0.78 -1.35 -0.08 0.00 1.02 0.00 0.00 30.24 30.62 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 5.61 3.21 -0.26 -1.09 0.52 -0.37 -4.91 118.95 121.66 1wgd s ARG 53 Ca 1.09 -0.52 -0.18 0.00 -0.52 0.00 0.00 55.73 55.60 1wgd s ARG 53 Cb -1.33 -3.96 -0.03 0.00 0.52 0.00 0.00 34.95 30.15 1wgd s ARG 53 CO 0.58 -0.94 0.51 -0.51 0.02 0.00 0.00 175.30 174.96 1wgd s LEU 54 N 2.54 4.05 -0.16 2.53 1.02 -1.26 0.71 118.68 128.11 1wgd s LEU 54 Ca 0.18 0.51 0.00 0.00 0.02 0.00 0.00 54.13 54.85 1wgd s LEU 54 Cb -0.15 -2.65 0.03 0.00 0.02 0.00 0.00 46.19 43.44 1wgd s LEU 54 CO 0.17 -0.28 -0.12 -0.63 0.02 0.00 0.00 176.35 175.51 1wgd s ILE 55 N 2.30 1.50 -0.63 -0.59 1.09 0.36 0.11 121.20 125.34 1wgd s ILE 55 Ca 0.21 -0.71 -0.12 0.00 -1.10 0.00 0.00 60.65 58.92 1wgd s ILE 55 Cb -0.16 -1.49 0.16 0.00 -1.06 0.00 0.00 42.46 39.91 1wgd s ILE 55 CO 0.09 0.33 0.55 -0.47 -0.10 0.00 0.00 174.94 175.34 1wgd s TYR 56 N 1.49 3.48 -1.45 3.97 5.04 0.20 0.40 117.35 130.49 1wgd s TYR 56 Ca 0.03 -1.81 0.00 0.00 -2.44 0.00 0.00 57.07 52.85 1wgd s TYR 56 Cb -0.14 -3.68 0.00 0.00 0.35 0.00 0.00 41.96 38.49 1wgd s TYR 56 CO -0.09 -0.99 0.00 0.45 -1.34 0.00 0.00 175.55 173.58 1wgd n SER 57 N 4.56 -4.64 0.00 4.32 2.88 -1.25 -1.62 113.62 117.87 1wgd n SER 57 Ca -0.01 0.32 0.00 0.00 -1.33 0.00 0.00 58.87 57.85 1wgd n SER 57 Cb 0.42 -3.38 0.00 0.00 -0.75 0.00 0.00 64.21 60.50 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 -1.26 2.65 3.61 0.46 0.00 -1.26 -5.05 105.19 104.33 1wgd n GLY 58 Ca -0.14 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.45 1wgd n GLY 58 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1wgd s LYS 59 N -0.40 3.75 0.30 1.61 3.01 -0.64 -4.98 119.74 122.39 1wgd s LYS 59 Ca 0.00 0.73 -0.29 0.00 -1.01 0.00 0.00 55.97 55.40 1wgd s LYS 59 Cb 0.00 -3.91 -0.10 0.00 -1.01 0.00 0.00 37.83 32.81 1wgd s LYS 59 CO 0.00 -1.35 1.26 -1.17 0.51 0.00 0.00 175.35 174.60 1wgd s LEU 60 N 4.53 4.46 0.14 3.17 1.98 -1.26 0.60 118.68 132.30 1wgd s LEU 60 Ca 0.50 2.54 -0.01 0.00 -2.89 0.00 0.00 54.13 54.27 1wgd s LEU 60 Cb -0.09 -3.64 -0.05 0.00 0.66 0.00 0.00 46.19 43.07 1wgd s LEU 60 CO 0.30 -0.44 0.33 -0.76 -1.89 0.00 0.00 176.35 173.89 1wgd s LEU 61 N -1.46 4.28 0.00 -0.68 1.43 0.31 -4.90 118.68 117.66 1wgd s LEU 61 Ca 0.49 0.40 0.00 0.00 -1.03 0.00 0.00 54.13 53.99 1wgd s LEU 61 Cb -0.37 -3.14 0.00 0.00 0.03 0.00 0.00 46.19 42.71 1wgd s LEU 61 CO 0.48 0.05 0.00 0.18 0.23 0.00 0.00 176.35 177.28 1wgd n LEU 62 N -0.20 1.33 0.00 1.79 4.77 -1.26 -4.61 117.00 118.82 1wgd n LEU 62 Ca -0.04 0.15 0.00 0.00 -0.03 0.00 0.00 56.01 56.09 1wgd n LEU 62 Cb 0.52 -0.20 0.00 0.00 -2.33 0.00 0.00 43.42 41.41 1wgd n LEU 62 CO 0.49 -0.20 0.00 -0.90 -1.33 0.00 0.00 177.39 175.45 1wgd n ASP 63 N -1.31 0.00 0.10 -1.43 5.75 -1.26 -4.70 116.55 113.71 1wgd n ASP 63 Ca 0.00 0.00 0.10 0.00 -0.01 0.00 0.00 54.79 54.88 1wgd n ASP 63 Cb 0.00 0.00 0.44 0.00 -1.03 0.00 0.00 41.12 40.53 1wgd n ASP 63 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1wgd n HIS 64 N 0.00 0.58 -0.22 2.11 1.44 -1.26 0.19 115.22 118.05 1wgd n HIS 64 Ca 0.00 0.25 -0.27 0.00 -2.01 0.00 0.00 57.72 55.70 1wgd n HIS 64 Cb 0.00 -0.90 0.26 0.00 0.12 0.00 0.00 29.99 29.46 1wgd n HIS 64 CO 0.00 0.00 0.00 1.04 -2.81 0.00 0.00 176.34 174.57 1wgd n GLN 65 N -2.05 -4.33 -4.32 -1.40 1.13 -1.26 -4.83 117.38 100.31 1wgd n GLN 65 Ca 0.01 -1.27 -0.22 0.00 -1.94 0.00 0.00 57.00 53.58 1wgd n GLN 65 Cb 0.15 -1.70 -0.13 0.00 0.11 0.00 0.00 30.24 28.67 1wgd n GLN 65 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1wgd h LEU 67 N 4.34 0.98 -0.42 0.00 3.38 -1.74 -2.80 115.31 119.05 1wgd h LEU 67 Ca -0.43 -0.43 0.04 0.00 0.09 0.00 0.00 57.88 57.14 1wgd h LEU 67 Cb 1.18 -0.27 -0.05 0.00 0.09 0.00 0.00 40.66 41.61 1wgd h LEU 67 CO 0.41 1.21 -0.25 -1.14 0.09 0.00 0.00 178.44 178.76 1wgd n ARG 68 N -4.11 -0.18 0.37 1.13 0.63 -1.22 0.17 116.66 113.44 1wgd n ARG 68 Ca -0.01 1.18 -0.18 0.00 -0.92 0.00 0.00 57.85 57.92 1wgd n ARG 68 Cb 0.50 -1.75 -0.09 0.00 0.45 0.00 0.00 32.46 31.57 1wgd n ARG 68 CO 0.00 0.00 0.00 -0.44 -2.51 0.00 0.00 177.63 174.68 1wgd h ASP 69 N 0.00 -1.15 0.00 6.15 3.32 -1.91 -3.20 116.42 119.63 1wgd h ASP 69 Ca 0.07 0.07 0.00 0.00 0.02 0.00 0.00 57.03 57.19 1wgd h ASP 69 Cb 0.17 0.34 0.00 0.00 0.22 0.00 0.00 39.33 40.06 1wgd h ASP 69 CO -0.39 -0.68 0.00 0.18 -1.72 0.00 0.00 179.24 176.63 1wgd n LEU 70 N -5.26 0.00 -4.75 1.55 4.77 -0.67 -4.39 117.00 108.25 1wgd n LEU 70 Ca -0.13 0.92 -0.38 0.00 -0.03 0.00 0.00 56.01 56.39 1wgd n LEU 70 Cb 0.45 -0.43 0.04 0.00 -2.33 0.00 0.00 43.42 41.15 1wgd n LEU 70 CO 0.30 -0.43 0.97 -0.76 -1.33 0.00 0.00 177.39 176.14 1wgd s LEU 71 N -5.41 3.87 0.00 2.23 1.43 0.44 -5.01 118.68 116.23 1wgd s LEU 71 Ca 0.00 2.71 0.00 0.00 -1.03 0.00 0.00 54.13 55.81 1wgd s LEU 71 Cb 0.00 -4.27 0.00 0.00 0.03 0.00 0.00 46.19 41.95 1wgd s LEU 71 CO 0.00 -1.50 0.00 -0.81 0.23 0.00 0.00 176.35 174.27 1wgd n PRO 72 N -0.97 -0.18 -1.96 1.29 -0.04 -1.26 -4.72 135.00 127.15 1wgd n PRO 72 Ca 0.10 0.00 -0.41 0.00 -0.04 0.00 0.00 63.50 63.15 1wgd n PRO 72 Cb 0.45 0.00 -0.01 0.00 -0.04 0.00 0.00 33.50 33.90 1wgd n PRO 72 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 1wgd s LYS 73 N -2.37 4.23 -0.94 0.54 -0.14 -1.26 -4.73 119.74 115.07 1wgd s LYS 73 Ca 0.00 2.39 -0.30 0.00 -1.36 0.00 0.00 55.97 56.70 1wgd s LYS 73 Cb 0.00 -3.03 -0.21 0.00 -1.68 0.00 0.00 37.83 32.91 1wgd s LYS 73 CO 0.00 -0.37 2.55 0.94 -0.76 0.00 0.00 175.35 177.72 1wgd n GLN 74 N 0.81 0.00 -3.29 1.68 0.00 -1.26 -4.78 117.38 110.55 1wgd n GLN 74 Ca 0.01 0.00 0.03 0.00 -0.00 0.00 0.00 57.00 57.04 1wgd n GLN 74 Cb 0.40 -1.42 -0.04 0.00 0.00 0.00 0.00 30.24 29.18 1wgd n GLN 74 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.06 175.06 1wgd s GLU 75 N 8.50 0.20 0.41 3.69 2.12 -1.26 -5.15 118.70 127.20 1wgd s GLU 75 Ca 1.29 0.47 0.00 0.00 0.36 0.00 0.00 54.97 57.09 1wgd s GLU 75 Cb -1.20 0.28 0.00 0.00 0.26 0.00 0.00 34.13 33.47 1wgd s GLU 75 CO 0.47 -0.10 0.00 1.63 -0.54 0.00 0.00 175.26 176.72 1wgd n LYS 76 N 4.95 -2.91 -2.14 4.30 5.02 -1.26 -4.89 118.16 121.22 1wgd n LYS 76 Ca -0.08 2.07 -0.28 0.00 -2.02 0.00 0.00 58.31 58.01 1wgd n LYS 76 Cb 0.54 -3.50 0.16 0.00 -0.02 0.00 0.00 35.03 32.21 1wgd n LYS 76 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 1wgd s ARG 77 N -2.79 0.99 0.03 1.97 3.00 -1.26 -4.89 118.95 115.99 1wgd s ARG 77 Ca 0.00 -0.63 0.08 0.00 0.00 0.00 0.00 55.73 55.17 1wgd s ARG 77 Cb 0.00 -2.00 -0.02 0.00 0.00 0.00 0.00 34.95 32.92 1wgd s ARG 77 CO 0.00 -2.10 -0.22 -1.01 0.00 0.00 0.00 175.30 171.97 1wgd s HIS 78 N -3.65 1.97 -0.27 -0.53 3.76 -0.01 -5.00 115.29 111.55 1wgd s HIS 78 Ca 0.71 -0.38 -0.04 0.00 -0.15 0.00 0.00 55.06 55.20 1wgd s HIS 78 Cb -0.04 -1.19 0.02 0.00 1.11 0.00 0.00 32.58 32.47 1wgd s HIS 78 CO 0.50 0.08 0.01 0.08 -0.85 0.00 0.00 174.74 174.56 1wgd s VAL 79 N -0.75 3.44 0.44 -0.90 1.01 -1.26 -0.16 120.40 122.23 1wgd s VAL 79 Ca 0.09 -0.87 0.07 0.00 0.00 0.00 0.00 61.98 61.27 1wgd s VAL 79 Cb -0.09 -2.77 -0.01 0.00 0.00 0.00 0.00 36.38 33.50 1wgd s VAL 79 CO 0.01 0.12 0.35 -0.76 0.00 0.00 0.00 175.10 174.82 1wgd s LEU 80 N 1.41 3.18 -0.28 3.92 2.01 0.86 -3.93 118.68 125.85 1wgd s LEU 80 Ca 0.01 -0.93 -0.04 0.00 0.01 0.00 0.00 54.13 53.19 1wgd s LEU 80 Cb -0.17 -1.73 0.10 0.00 0.01 0.00 0.00 46.19 44.40 1wgd s LEU 80 CO -0.01 -0.73 0.12 -1.00 1.01 0.00 0.00 176.35 175.74 1wgd s HIS 81 N -2.57 0.45 -0.53 0.29 3.76 0.16 0.17 115.29 117.02 1wgd s HIS 81 Ca 0.44 -0.92 -0.21 0.00 -0.15 0.00 0.00 55.06 54.22 1wgd s HIS 81 Cb -0.01 -0.96 0.05 0.00 1.11 0.00 0.00 32.58 32.77 1wgd s HIS 81 CO 0.25 -0.81 0.76 -1.17 -0.85 0.00 0.00 174.74 172.92 1wgd s LEU 82 N 2.05 4.65 -0.17 0.89 2.96 -1.15 -0.49 118.68 127.43 1wgd s LEU 82 Ca 0.08 -0.75 -0.25 0.00 -0.22 0.00 0.00 54.13 53.00 1wgd s LEU 82 Cb -0.16 -2.57 -0.02 0.00 0.50 0.00 0.00 46.19 43.94 1wgd s LEU 82 CO -0.34 -1.05 0.80 -0.69 -1.32 0.00 0.00 176.35 173.75 1wgd s VAL 83 N 3.17 4.91 -0.03 1.68 1.01 0.22 -4.84 120.40 126.52 1wgd s VAL 83 Ca 0.21 1.56 -0.22 0.00 0.00 0.00 0.00 61.98 63.52 1wgd s VAL 83 Cb -0.17 -4.10 -0.05 0.00 0.00 0.00 0.00 36.38 32.06 1wgd s VAL 83 CO 0.14 0.05 0.65 0.00 0.00 0.00 0.00 175.10 175.94 1wgd n ASN 85 N 3.21 0.44 -3.40 0.00 0.23 -1.26 -4.72 115.26 109.76 1wgd n ASN 85 Ca -0.04 -0.66 -0.33 0.00 -0.53 0.00 0.00 54.58 53.02 1wgd n ASN 85 Cb 0.51 -1.11 -0.03 0.00 -2.08 0.00 0.00 39.78 37.08 1wgd n ASN 85 CO 0.00 0.00 0.00 1.33 -0.93 0.00 0.00 177.26 177.66 1wgd n VAL 86 N 7.26 2.55 -4.47 3.53 0.24 -1.26 -4.79 118.33 121.38 1wgd n VAL 86 Ca 0.57 -1.79 -0.21 0.00 -2.04 0.00 0.00 64.34 60.86 1wgd n VAL 86 Cb 0.27 -2.30 -0.05 0.00 -1.47 0.00 0.00 33.84 30.29 1wgd n VAL 86 CO 0.00 0.00 0.00 0.29 -2.14 0.00 0.00 176.83 174.98 1wgd n LYS 87 N 5.28 0.93 -3.61 7.34 4.76 -1.26 -5.16 118.16 126.43 1wgd n LYS 87 Ca 0.51 -2.62 -0.00 0.00 -2.87 0.00 0.00 58.31 53.32 1wgd n LYS 87 Cb 0.26 1.00 -0.06 0.00 -1.84 0.00 0.00 35.03 34.39 1wgd n LYS 87 CO 0.00 0.00 0.00 0.45 -1.37 0.00 0.00 177.40 176.48 1wgd s SER 88 N -2.95 -0.37 0.00 4.39 0.15 -1.26 -5.17 113.70 108.49 1wgd s SER 88 Ca 0.06 0.58 0.00 0.00 0.70 0.00 0.00 55.95 57.29 1wgd s SER 88 Cb 0.00 1.19 0.00 0.00 -1.71 0.00 0.00 66.02 65.50 1wgd s SER 88 CO 0.05 -0.09 0.00 0.61 1.20 0.00 0.00 173.24 175.01 1wgd n GLY 89 N 3.66 -3.05 3.74 9.45 0.00 -1.26 -4.89 105.19 112.83 1wgd n GLY 89 Ca -0.17 -0.96 -0.41 0.00 0.00 0.00 0.00 46.02 44.48 1wgd n GLY 89 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wgd s PRO 90 N 0.00 4.58 0.09 1.61 0.04 -1.26 -4.72 135.00 135.34 1wgd s PRO 90 Ca 0.00 1.74 0.00 0.00 0.04 0.00 0.00 61.00 62.78 1wgd s PRO 90 Cb 0.00 -3.27 0.00 0.00 0.04 0.00 0.00 34.50 31.27 1wgd s PRO 90 CO 0.00 0.05 0.00 0.45 0.04 0.00 0.00 177.00 177.54 1wgd n SER 91 N 2.38 -0.81 0.14 6.66 2.88 -1.26 -5.05 113.62 118.56 1wgd n SER 91 Ca 0.03 0.28 0.00 0.00 -1.33 0.00 0.00 58.87 57.85 1wgd n SER 91 Cb 0.46 0.99 0.00 0.00 -0.75 0.00 0.00 64.21 64.91 1wgd n SER 91 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1wgd n SER 92 N -2.62 -2.56 -0.48 -3.46 2.88 -1.26 -5.31 113.62 100.81 1wgd n SER 92 Ca 0.00 0.63 0.06 0.00 -1.33 0.00 0.00 58.87 58.23 1wgd n SER 92 Cb 0.00 2.54 0.05 0.00 -0.75 0.00 0.00 64.21 66.05 1wgd n SER 92 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42