#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1p68 s TYR 2 N 0.00 2.91 0.00 2.03 2.02 -1.26 -4.50 117.35 118.55 1p68 s TYR 2 Ca 0.00 0.98 0.00 0.00 -0.37 0.00 0.00 57.07 57.68 1p68 s TYR 2 Cb 0.00 -3.54 0.00 0.00 -0.40 0.00 0.00 41.96 38.02 1p68 s TYR 2 CO 0.00 -1.89 0.00 0.41 -1.57 0.00 0.00 175.55 172.50 1p68 n GLY 3 N 3.57 0.00 0.25 0.71 0.00 -1.26 -4.36 105.19 104.09 1p68 n GLY 3 Ca 0.13 -0.00 0.17 0.00 0.00 0.00 0.00 46.02 46.32 1p68 n GLY 3 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1p68 h LYS 4 N 0.00 0.00 -0.60 1.61 1.63 -1.96 -1.22 116.57 116.03 1p68 h LYS 4 Ca 0.00 0.00 0.17 0.00 -0.85 0.00 0.00 60.65 59.97 1p68 h LYS 4 Cb 0.00 0.00 -0.02 0.00 -0.60 0.00 0.00 32.23 31.61 1p68 h LYS 4 CO 0.00 0.00 0.67 1.25 -3.45 0.00 0.00 179.45 177.92 1p68 h LEU 5 N 0.00 0.00 -0.89 5.20 7.12 -1.94 0.70 115.31 125.50 1p68 h LEU 5 Ca 0.00 0.00 0.02 0.00 0.13 0.00 0.00 57.88 58.03 1p68 h LEU 5 Cb 0.00 0.00 -0.05 0.00 -0.53 0.00 0.00 40.66 40.08 1p68 h LEU 5 CO 0.00 0.00 0.58 -0.55 -0.13 0.00 0.00 178.44 178.34 1p68 h ASN 6 N 0.00 0.99 -0.96 1.25 -1.07 -1.61 -0.68 115.58 113.49 1p68 h ASN 6 Ca 0.28 -0.02 0.27 0.00 0.07 0.00 0.00 56.30 56.90 1p68 h ASN 6 Cb 1.62 -0.23 -0.05 0.00 -2.07 0.00 0.00 38.32 37.58 1p68 h ASN 6 CO -0.00 0.70 0.68 -0.78 0.07 0.00 0.00 177.43 178.09 1p68 h ASP 7 N 1.16 0.11 0.79 6.14 3.58 0.21 0.88 116.42 129.29 1p68 h ASP 7 Ca 0.34 0.02 -0.24 0.00 0.42 0.00 0.00 57.03 57.56 1p68 h ASP 7 Cb -0.06 -0.00 -0.03 0.00 1.72 0.00 0.00 39.33 40.95 1p68 h ASP 7 CO -0.10 0.03 -1.27 0.25 -2.88 0.00 0.00 179.24 175.28 1p68 h LEU 8 N 0.10 0.04 -0.69 2.28 7.12 -1.25 -3.32 115.31 119.60 1p68 h LEU 8 Ca 0.48 -0.06 -0.00 0.00 0.13 0.00 0.00 57.88 58.43 1p68 h LEU 8 Cb 1.71 -0.01 -0.03 0.00 -0.53 0.00 0.00 40.66 41.79 1p68 h LEU 8 CO -0.06 1.05 0.42 -0.07 -0.13 0.00 0.00 178.44 179.65 1p68 h LEU 9 N 0.01 0.83 -1.00 2.25 3.38 0.15 -2.58 115.31 118.35 1p68 h LEU 9 Ca -0.12 -0.06 0.31 0.00 0.09 0.00 0.00 57.88 58.10 1p68 h LEU 9 Cb 1.87 -0.21 -0.14 0.00 0.09 0.00 0.00 40.66 42.27 1p68 h LEU 9 CO 0.12 0.64 0.57 -0.08 0.09 0.00 0.00 178.44 179.78 1p68 h GLU 10 N 0.94 0.36 -0.78 1.13 4.81 -1.34 0.31 114.58 120.02 1p68 h GLU 10 Ca 0.25 -0.02 0.10 0.00 -0.13 0.00 0.00 59.36 59.56 1p68 h GLU 10 Cb -0.04 -0.08 -0.07 0.00 0.63 0.00 0.00 28.75 29.19 1p68 h GLU 10 CO -0.05 0.24 0.42 -0.44 -0.73 0.00 0.00 179.01 178.46 1p68 h ASP 11 N 0.38 0.58 0.45 1.04 3.32 -1.64 -0.64 116.42 119.90 1p68 h ASP 11 Ca 0.72 0.06 -0.02 0.00 0.02 0.00 0.00 57.03 57.81 1p68 h ASP 11 Cb 1.58 -0.05 -0.01 0.00 0.22 0.00 0.00 39.33 41.08 1p68 h ASP 11 CO -0.58 0.32 -0.34 0.25 -1.72 0.00 0.00 179.24 177.17 1p68 h LEU 12 N 0.70 -0.88 -1.23 1.55 6.46 -0.49 0.80 115.31 122.22 1p68 h LEU 12 Ca 0.39 0.06 0.18 0.00 -0.12 0.00 0.00 57.88 58.38 1p68 h LEU 12 Cb 0.40 0.27 -0.08 0.00 -0.73 0.00 0.00 40.66 40.52 1p68 h LEU 12 CO -0.27 -0.48 0.60 -0.61 -0.62 0.00 0.00 178.44 177.06 1p68 h GLN 13 N -0.75 0.64 0.00 1.25 -0.00 -1.42 0.48 115.11 115.30 1p68 h GLN 13 Ca -0.06 -0.04 -0.11 0.00 -0.00 0.00 0.00 58.65 58.45 1p68 h GLN 13 Cb 0.62 -0.14 -0.02 0.00 0.00 0.00 0.00 27.48 27.94 1p68 h GLN 13 CO 0.02 0.42 -0.51 1.49 0.00 0.00 0.00 178.83 180.25 1p68 h GLU 14 N 0.66 0.00 0.00 1.69 4.57 -0.78 -2.87 114.58 117.85 1p68 h GLU 14 Ca 0.51 0.00 -0.08 0.00 -1.18 0.00 0.00 59.36 58.61 1p68 h GLU 14 Cb 0.91 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.49 1p68 h GLU 14 CO -0.27 0.51 -0.38 -0.24 -1.18 0.00 0.00 179.01 177.46 1p68 h VAL 15 N 0.00 1.13 -0.25 0.32 3.04 0.55 -2.56 116.25 118.47 1p68 h VAL 15 Ca -0.01 -1.37 -0.10 0.00 -1.01 0.00 0.00 66.70 64.22 1p68 h VAL 15 Cb 1.15 1.77 -0.01 0.00 -2.01 0.00 0.00 31.29 32.19 1p68 h VAL 15 CO 0.07 0.37 -0.26 -0.07 -1.01 0.00 0.00 177.57 176.66 1p68 h LEU 16 N 0.00 0.49 -1.61 3.16 -0.00 -1.04 -2.89 115.31 113.42 1p68 h LEU 16 Ca -0.00 -0.17 0.51 0.00 -0.00 0.00 0.00 57.88 58.21 1p68 h LEU 16 Cb 0.74 -0.13 -0.12 0.00 -0.00 0.00 0.00 40.66 41.15 1p68 h LEU 16 CO 0.05 0.74 1.07 0.50 -0.00 0.00 0.00 178.44 180.80 1p68 h LYS 17 N 0.42 0.01 0.21 1.13 3.64 -1.49 1.97 116.57 122.46 1p68 h LYS 17 Ca 0.06 -0.00 -0.29 0.00 -1.27 0.00 0.00 60.65 59.14 1p68 h LYS 17 Cb 0.69 -0.00 0.03 0.00 -0.41 0.00 0.00 32.23 32.53 1p68 h LYS 17 CO 0.05 0.01 -1.34 -0.91 -2.27 0.00 0.00 179.45 174.99 1p68 h ASN 18 N 0.01 0.69 -0.82 4.20 2.35 -1.68 -3.29 115.58 117.04 1p68 h ASN 18 Ca 0.89 -0.93 0.24 0.00 -0.55 0.00 0.00 56.30 55.95 1p68 h ASN 18 Cb 3.13 -0.22 -0.03 0.00 0.05 0.00 0.00 38.32 41.24 1p68 h ASN 18 CO -0.30 1.63 0.59 0.25 -1.65 0.00 0.00 177.43 177.95 1p68 h LEU 19 N -0.03 0.00 -1.10 1.61 6.46 0.31 0.15 115.31 122.70 1p68 h LEU 19 Ca -0.24 0.00 -0.03 0.00 -0.12 0.00 0.00 57.88 57.49 1p68 h LEU 19 Cb 1.99 0.00 -0.03 0.00 -0.73 0.00 0.00 40.66 41.89 1p68 h LEU 19 CO 0.21 0.00 0.30 0.45 -0.62 0.00 0.00 178.44 178.78 1p68 h HIS 20 N 0.00 0.93 -0.46 1.25 3.86 -1.29 0.72 115.15 120.16 1p68 h HIS 20 Ca 0.39 -0.04 0.00 0.00 -1.16 0.00 0.00 60.37 59.56 1p68 h HIS 20 Cb 1.58 -0.29 0.00 0.00 1.06 0.00 0.00 27.41 29.76 1p68 h HIS 20 CO 0.00 0.69 0.00 1.63 0.86 0.00 0.00 177.93 181.11 1p68 n LYS 21 N -4.33 3.36 0.00 2.45 4.76 0.50 -4.15 118.16 120.74 1p68 n LYS 21 Ca 0.06 -2.19 0.00 0.00 -2.87 0.00 0.00 58.31 53.31 1p68 n LYS 21 Cb 0.14 -1.86 0.00 0.00 -1.84 0.00 0.00 35.03 31.47 1p68 n LYS 21 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 1p68 n ASN 22 N 0.66 0.00 0.24 4.39 3.02 -0.81 -4.86 115.26 117.90 1p68 n ASN 22 Ca 0.20 0.00 0.09 0.00 -0.03 0.00 0.00 54.58 54.83 1p68 n ASN 22 Cb 0.79 0.00 0.62 0.00 -0.61 0.00 0.00 39.78 40.58 1p68 n ASN 22 CO 0.00 0.00 0.00 4.11 -2.62 0.00 0.00 177.26 178.75 1p68 h TRP 23 N 0.00 0.00 0.00 3.10 5.08 0.24 0.48 115.95 124.85 1p68 h TRP 23 Ca 0.00 0.00 0.00 0.00 1.08 0.00 0.00 58.89 59.97 1p68 h TRP 23 Cb 0.00 0.00 0.00 0.00 -3.00 0.00 0.00 29.16 26.16 1p68 h TRP 23 CO 0.00 0.14 0.00 1.58 -1.28 0.00 0.00 178.44 178.88 1p68 n HIS 24 N -4.03 -0.92 0.00 0.12 -0.00 -1.04 -3.25 115.22 106.09 1p68 n HIS 24 Ca -0.02 0.03 0.00 0.00 -0.00 0.00 0.00 57.72 57.73 1p68 n HIS 24 Cb 0.23 0.24 0.00 0.00 -0.00 0.00 0.00 29.99 30.46 1p68 n HIS 24 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.34 176.75 1p68 n GLY 25 N -1.03 3.93 0.68 1.57 0.00 -1.26 -4.66 105.19 104.43 1p68 n GLY 25 Ca 0.00 -0.55 0.00 0.00 0.00 0.00 0.00 46.02 45.47 1p68 n GLY 25 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1p68 n GLY 26 N 0.00 -1.32 0.47 -0.02 0.00 -1.26 -4.70 105.19 98.36 1p68 n GLY 26 Ca 0.00 -0.57 0.27 0.00 0.00 0.00 0.00 46.02 45.72 1p68 n GLY 26 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1p68 h LYS 27 N 0.00 0.00 -0.71 1.61 3.64 -1.99 0.56 116.57 119.68 1p68 h LYS 27 Ca 0.00 0.00 0.17 0.00 -1.27 0.00 0.00 60.65 59.55 1p68 h LYS 27 Cb 0.00 0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 31.78 1p68 h LYS 27 CO 0.00 0.00 0.49 0.38 -2.27 0.00 0.00 179.45 178.05 1p68 h ASP 28 N 0.00 0.20 0.14 4.20 2.03 -1.95 1.02 116.42 122.06 1p68 h ASP 28 Ca 0.38 0.01 -0.31 0.00 -0.73 0.00 0.00 57.03 56.39 1p68 h ASP 28 Cb 1.95 -0.03 -0.00 0.00 -0.83 0.00 0.00 39.33 40.43 1p68 h ASP 28 CO -0.00 0.10 -1.56 -1.13 -1.03 0.00 0.00 179.24 175.61 1p68 h ASN 29 N 0.21 0.45 -0.48 4.15 -0.73 -0.14 -3.34 115.58 115.70 1p68 h ASN 29 Ca 0.34 -0.88 -0.02 0.00 1.87 0.00 0.00 56.30 57.61 1p68 h ASN 29 Cb 1.05 -0.15 -0.03 0.00 0.27 0.00 0.00 38.32 39.47 1p68 h ASN 29 CO -0.07 1.69 0.22 0.25 -0.37 0.00 0.00 177.43 179.15 1p68 h LEU 30 N -0.16 0.67 -1.47 0.34 7.12 -1.17 -2.49 115.31 118.16 1p68 h LEU 30 Ca -0.33 -0.07 0.33 0.00 0.13 0.00 0.00 57.88 57.94 1p68 h LEU 30 Cb 1.88 -0.17 -0.10 0.00 -0.53 0.00 0.00 40.66 41.74 1p68 h LEU 30 CO 0.09 0.59 0.76 -0.74 -0.13 0.00 0.00 178.44 179.01 1p68 h HIS 31 N 0.73 0.52 0.00 1.25 2.76 0.91 1.06 115.15 122.39 1p68 h HIS 31 Ca 0.18 0.02 -0.07 0.00 -2.20 0.00 0.00 60.37 58.30 1p68 h HIS 31 Cb 0.12 -0.14 -0.01 0.00 1.55 0.00 0.00 27.41 28.93 1p68 h HIS 31 CO 0.01 -0.03 -0.34 0.22 -1.30 0.00 0.00 177.93 176.49 1p68 h ASP 32 N 0.24 0.00 0.03 3.26 3.58 -1.63 -1.49 116.42 120.41 1p68 h ASP 32 Ca 0.67 0.00 -0.30 0.00 0.42 0.00 0.00 57.03 57.81 1p68 h ASP 32 Cb 1.97 0.00 -0.04 0.00 1.72 0.00 0.00 39.33 42.98 1p68 h ASP 32 CO -0.29 0.34 -1.68 0.55 -2.88 0.00 0.00 179.24 175.28 1p68 n VAL 33 N -3.28 1.59 0.22 2.25 3.14 0.32 -4.20 118.33 118.37 1p68 n VAL 33 Ca 0.01 -0.25 0.10 0.00 -2.96 0.00 0.00 64.34 61.24 1p68 n VAL 33 Cb 0.59 -1.92 0.45 0.00 -1.06 0.00 0.00 33.84 31.90 1p68 n VAL 33 CO 0.00 0.00 0.00 -0.78 -6.46 0.00 0.00 176.83 169.59 1p68 h ASP 34 N -0.70 0.00 -0.60 6.55 3.58 -0.29 -2.51 116.42 122.45 1p68 h ASP 34 Ca -0.43 0.00 0.16 0.00 0.42 0.00 0.00 57.03 57.18 1p68 h ASP 34 Cb 1.55 0.00 -0.03 0.00 1.72 0.00 0.00 39.33 42.57 1p68 h ASP 34 CO -0.17 0.23 0.42 -1.13 -2.88 0.00 0.00 179.24 175.72 1p68 h ASN 35 N 0.00 0.06 0.25 2.28 -1.24 -1.43 0.98 115.58 116.49 1p68 h ASN 35 Ca -0.00 0.00 -0.11 0.00 0.71 0.00 0.00 56.30 56.91 1p68 h ASN 35 Cb 0.76 -0.01 -0.01 0.00 0.73 0.00 0.00 38.32 39.79 1p68 h ASN 35 CO 0.03 0.03 -0.42 -0.74 -1.29 0.00 0.00 177.43 175.05 1p68 h HIS 36 N 0.07 0.25 0.13 0.67 2.76 -1.63 -2.33 115.15 115.07 1p68 h HIS 36 Ca 0.29 -0.07 -0.01 0.00 -2.20 0.00 0.00 60.37 58.38 1p68 h HIS 36 Cb 1.04 -0.06 0.00 0.00 1.55 0.00 0.00 27.41 29.95 1p68 h HIS 36 CO -0.00 0.60 -0.06 1.25 -1.30 0.00 0.00 177.93 178.42 1p68 h LEU 37 N 0.18 -0.15 -1.86 0.26 7.12 0.77 -3.01 115.31 118.63 1p68 h LEU 37 Ca 0.02 0.01 0.32 0.00 0.13 0.00 0.00 57.88 58.35 1p68 h LEU 37 Cb 0.82 0.04 -0.04 0.00 -0.53 0.00 0.00 40.66 40.94 1p68 h LEU 37 CO 0.06 0.11 0.89 0.06 -0.13 0.00 0.00 178.44 179.43 1p68 h GLN 38 N -0.59 0.00 0.00 1.25 3.07 -0.99 1.48 115.11 119.33 1p68 h GLN 38 Ca -0.02 0.00 -0.14 0.00 0.09 0.00 0.00 58.65 58.58 1p68 h GLN 38 Cb 0.13 0.00 -0.02 0.00 0.08 0.00 0.00 27.48 27.67 1p68 h GLN 38 CO 0.03 0.00 -0.68 -0.97 0.09 0.00 0.00 178.83 177.30 1p68 h ASN 39 N 0.00 0.00 0.00 0.06 -1.24 -1.49 -3.25 115.58 109.67 1p68 h ASN 39 Ca 0.52 0.00 -0.18 0.00 0.71 0.00 0.00 56.30 57.35 1p68 h ASN 39 Cb 2.29 0.00 0.01 0.00 0.73 0.00 0.00 38.32 41.36 1p68 h ASN 39 CO -0.01 0.68 -0.70 0.58 -1.29 0.00 0.00 177.43 176.69 1p68 h VAL 40 N 0.00 1.39 -1.24 2.57 2.07 0.22 -3.22 116.25 118.04 1p68 h VAL 40 Ca -0.01 -2.12 0.36 0.00 0.82 0.00 0.00 66.70 65.75 1p68 h VAL 40 Cb 1.34 2.56 -0.08 0.00 -1.52 0.00 0.00 31.29 33.59 1p68 h VAL 40 CO 0.09 0.63 0.85 -0.29 0.02 0.00 0.00 177.57 178.87 1p68 h ILE 41 N 0.00 0.35 -0.00 4.57 6.09 -1.29 1.84 117.51 129.07 1p68 h ILE 41 Ca -0.09 -0.05 -0.17 0.00 -1.37 0.00 0.00 64.86 63.18 1p68 h ILE 41 Cb 1.40 0.20 -0.02 0.00 0.47 0.00 0.00 36.82 38.87 1p68 h ILE 41 CO 0.14 0.03 -0.79 -0.33 -3.07 0.00 0.00 178.15 174.12 1p68 h GLU 42 N 0.14 0.04 0.00 2.19 5.08 -1.64 0.49 114.58 120.87 1p68 h GLU 42 Ca 0.66 -0.04 -0.13 0.00 -1.00 0.00 0.00 59.36 58.85 1p68 h GLU 42 Cb 2.23 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 31.48 1p68 h GLU 42 CO -0.17 0.81 -0.77 -0.44 -1.00 0.00 0.00 179.01 177.43 1p68 h ASP 43 N 0.02 0.00 0.00 1.42 3.32 0.23 -2.63 116.42 118.78 1p68 h ASP 43 Ca -0.01 0.00 -0.11 0.00 0.02 0.00 0.00 57.03 56.92 1p68 h ASP 43 Cb 1.39 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.93 1p68 h ASP 43 CO 0.11 0.54 -0.72 0.40 -1.72 0.00 0.00 179.24 177.85 1p68 h ILE 44 N 0.00 0.82 0.00 0.35 1.08 0.95 -2.17 117.51 118.54 1p68 h ILE 44 Ca -0.05 -1.85 -0.04 0.00 -0.39 0.00 0.00 64.86 62.53 1p68 h ILE 44 Cb 1.45 1.79 -0.01 0.00 -3.07 0.00 0.00 36.82 36.99 1p68 h ILE 44 CO 0.06 0.28 -0.18 1.12 -0.69 0.00 0.00 178.15 178.74 1p68 h HIS 45 N -1.00 0.00 0.06 1.37 2.07 -0.18 0.19 115.15 117.65 1p68 h HIS 45 Ca -0.17 0.00 -0.22 0.00 -2.85 0.00 0.00 60.37 57.13 1p68 h HIS 45 Cb 0.95 0.00 -0.01 0.00 2.57 0.00 0.00 27.41 30.91 1p68 h HIS 45 CO 0.06 0.18 -1.16 0.22 -3.07 0.00 0.00 177.93 174.16 1p68 h ASP 46 N 0.00 0.18 0.54 3.10 3.58 -1.62 -3.34 116.42 118.87 1p68 h ASP 46 Ca -0.00 -0.76 -0.02 0.00 0.42 0.00 0.00 57.03 56.67 1p68 h ASP 46 Cb 0.37 -0.06 -0.00 0.00 1.72 0.00 0.00 39.33 41.35 1p68 h ASP 46 CO 0.02 1.49 -0.11 -0.26 -2.88 0.00 0.00 179.24 177.50 1p68 h PHE 47 N -0.65 0.00 -0.43 0.28 -1.00 -1.30 -2.47 116.94 111.37 1p68 h PHE 47 Ca -0.28 0.00 0.13 0.00 2.81 0.00 0.00 57.97 60.63 1p68 h PHE 47 Cb 1.49 0.00 -0.02 0.00 3.61 0.00 0.00 35.95 41.03 1p68 h PHE 47 CO 0.14 0.11 0.46 1.98 -1.61 0.00 0.00 178.31 179.38 1p68 h MET 48 N 0.00 0.00 -0.39 1.51 4.05 -0.75 0.95 114.93 120.31 1p68 h MET 48 Ca -0.00 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.42 1p68 h MET 48 Cb 0.41 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.21 1p68 h MET 48 CO 0.01 0.00 0.00 1.04 0.23 0.00 0.00 176.91 178.19 1p68 n GLN 49 N -3.74 1.93 -0.06 0.39 6.02 -0.93 -4.42 117.38 116.57 1p68 n GLN 49 Ca 0.08 -1.44 0.00 0.00 -0.01 0.00 0.00 57.00 55.62 1p68 n GLN 49 Cb 0.64 -1.32 0.00 0.00 1.02 0.00 0.00 30.24 30.57 1p68 n GLN 49 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1p68 n GLY 50 N 1.15 0.47 0.33 1.08 0.00 0.33 -4.96 105.19 103.59 1p68 n GLY 50 Ca 0.14 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.30 1p68 n GLY 50 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1p68 h GLY 51 N 0.00 1.69 -1.29 -0.02 0.00 -1.62 -3.35 103.07 98.48 1p68 h GLY 51 Ca 0.00 -0.26 -0.05 0.00 0.00 0.00 0.00 47.33 47.02 1p68 h GLY 51 CO 0.00 -0.19 -0.11 0.61 0.00 0.00 0.00 176.54 176.85 1p68 n GLY 52 N -1.32 0.58 0.00 4.60 0.00 -1.26 -4.96 105.19 102.83 1p68 n GLY 52 Ca 0.23 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.25 1p68 n GLY 52 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1p68 n SER 53 N 0.00 -1.28 0.00 1.61 3.41 -1.22 -3.74 113.62 112.40 1p68 n SER 53 Ca -0.11 -0.19 0.00 0.00 -0.26 0.00 0.00 58.87 58.31 1p68 n SER 53 Cb 0.51 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.46 1p68 n SER 53 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1p68 n GLY 54 N 1.15 2.03 0.03 5.00 0.00 -1.26 -4.22 105.19 107.92 1p68 n GLY 54 Ca 0.00 -0.28 0.01 0.00 0.00 0.00 0.00 46.02 45.75 1p68 n GLY 54 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1p68 n GLY 55 N 0.00 1.98 0.12 -0.02 0.00 -1.26 -4.76 105.19 101.26 1p68 n GLY 55 Ca 0.00 -0.14 -0.21 0.00 0.00 0.00 0.00 46.02 45.67 1p68 n GLY 55 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1p68 h LYS 56 N 0.00 0.18 0.00 1.61 3.11 -1.73 -3.36 116.57 116.39 1p68 h LYS 56 Ca 0.00 -0.31 0.00 0.00 -2.81 0.00 0.00 60.65 57.53 1p68 h LYS 56 Cb 0.69 0.12 0.00 0.00 -1.00 0.00 0.00 32.23 32.03 1p68 h LYS 56 CO 0.00 1.15 0.02 1.28 -2.81 0.00 0.00 179.45 179.09 1p68 n LEU 57 N -3.92 0.46 -0.09 5.20 7.99 -1.26 0.13 117.00 125.51 1p68 n LEU 57 Ca -0.29 0.71 -0.18 0.00 -0.01 0.00 0.00 56.01 56.24 1p68 n LEU 57 Cb 0.89 -0.76 -0.11 0.00 -0.11 0.00 0.00 43.42 43.32 1p68 n LEU 57 CO 0.36 -0.86 -0.16 0.06 -1.51 0.00 0.00 177.39 175.27 1p68 h GLN 58 N 0.00 0.00 0.00 3.23 3.07 -1.89 -2.82 115.11 116.70 1p68 h GLN 58 Ca 0.00 0.00 -0.25 0.00 0.09 0.00 0.00 58.65 58.49 1p68 h GLN 58 Cb 0.05 0.00 -0.04 0.00 0.08 0.00 0.00 27.48 27.57 1p68 h GLN 58 CO 0.00 0.94 -1.39 1.49 0.09 0.00 0.00 178.83 179.96 1p68 h GLU 59 N -1.00 0.00 0.03 0.06 4.57 -1.62 -3.34 114.58 113.28 1p68 h GLU 59 Ca -0.20 0.00 -0.21 0.00 -1.18 0.00 0.00 59.36 57.77 1p68 h GLU 59 Cb 1.13 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 29.70 1p68 h GLU 59 CO -0.12 0.69 -0.99 1.98 -1.18 0.00 0.00 179.01 179.40 1p68 h MET 60 N 0.00 0.11 -0.97 1.92 4.05 0.91 -3.27 114.93 117.69 1p68 h MET 60 Ca -0.17 -0.15 0.07 0.00 -0.28 0.00 0.00 59.70 59.17 1p68 h MET 60 Cb 1.89 0.05 -0.07 0.00 -0.80 0.00 0.00 31.60 32.68 1p68 h MET 60 CO 0.10 1.00 0.62 1.98 0.23 0.00 0.00 176.91 180.84 1p68 h MET 61 N 0.05 1.07 0.00 0.39 1.85 -1.57 0.15 114.93 116.87 1p68 h MET 61 Ca -0.04 -0.06 0.00 0.00 -0.61 0.00 0.00 59.70 58.98 1p68 h MET 61 Cb 1.68 -0.24 0.00 0.00 0.43 0.00 0.00 31.60 33.47 1p68 h MET 61 CO 0.14 0.71 0.00 -0.22 -0.40 0.00 0.00 176.91 177.14 1p68 h LYS 62 N 1.10 0.00 0.01 0.39 3.64 -1.69 -1.18 116.57 118.84 1p68 h LYS 62 Ca 0.43 0.00 -0.19 0.00 -1.27 0.00 0.00 60.65 59.62 1p68 h LYS 62 Cb 0.21 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.02 1p68 h LYS 62 CO -0.19 0.00 -0.88 1.49 -2.27 0.00 0.00 179.45 177.61 1p68 h GLU 63 N 0.00 0.13 0.00 1.90 4.81 -0.83 -0.70 114.58 119.89 1p68 h GLU 63 Ca 0.00 -0.15 -0.16 0.00 -0.13 0.00 0.00 59.36 58.93 1p68 h GLU 63 Cb 0.05 0.04 -0.03 0.00 0.63 0.00 0.00 28.75 29.44 1p68 h GLU 63 CO 0.00 0.92 -1.16 0.27 -0.73 0.00 0.00 179.01 178.31 1p68 h PHE 64 N 0.07 0.00 0.02 0.92 -5.15 -1.22 -3.33 116.94 108.25 1p68 h PHE 64 Ca -0.03 0.00 -0.24 0.00 -0.20 0.00 0.00 57.97 57.50 1p68 h PHE 64 Cb 1.51 0.00 -0.03 0.00 0.22 0.00 0.00 35.95 37.66 1p68 h PHE 64 CO 0.02 0.59 -1.19 0.37 -2.00 0.00 0.00 178.31 176.09 1p68 h GLN 65 N 0.00 0.05 -0.73 6.09 4.15 -1.39 -3.29 115.11 119.99 1p68 h GLN 65 Ca -0.12 -0.08 0.04 0.00 0.77 0.00 0.00 58.65 59.26 1p68 h GLN 65 Cb 1.55 0.03 -0.04 0.00 0.21 0.00 0.00 27.48 29.23 1p68 h GLN 65 CO 0.06 0.94 0.48 0.37 -1.93 0.00 0.00 178.83 178.75 1p68 h GLN 66 N 0.01 0.82 -0.80 1.69 4.15 -1.22 -1.49 115.11 118.27 1p68 h GLN 66 Ca -0.09 -0.05 0.11 0.00 0.77 0.00 0.00 58.65 59.39 1p68 h GLN 66 Cb 1.85 -0.19 -0.08 0.00 0.21 0.00 0.00 27.48 29.28 1p68 h GLN 66 CO 0.13 0.54 0.43 0.28 -1.93 0.00 0.00 178.83 178.28 1p68 h VAL 67 N 0.85 0.84 0.00 2.39 2.07 -1.68 0.52 116.25 121.24 1p68 h VAL 67 Ca 0.30 -0.24 0.00 0.00 0.82 0.00 0.00 66.70 67.58 1p68 h VAL 67 Cb 0.11 0.09 0.00 0.00 -1.52 0.00 0.00 31.29 29.97 1p68 h VAL 67 CO -0.09 0.13 0.00 0.18 0.02 0.00 0.00 177.57 177.81 1p68 n LEU 68 N -4.81 0.66 0.09 2.57 4.32 -0.60 -3.22 117.00 116.02 1p68 n LEU 68 Ca 0.14 0.62 -0.13 0.00 -0.02 0.00 0.00 56.01 56.61 1p68 n LEU 68 Cb 0.32 -0.47 -0.08 0.00 -1.62 0.00 0.00 43.42 41.56 1p68 n LEU 68 CO 0.25 -0.38 0.66 -0.78 -1.22 0.00 0.00 177.39 175.91 1p68 h ASP 69 N 0.00 -0.18 -0.11 -1.43 3.58 0.44 -1.61 116.42 117.12 1p68 h ASP 69 Ca 0.00 -0.22 0.03 0.00 0.42 0.00 0.00 57.03 57.27 1p68 h ASP 69 Cb 0.50 0.05 -0.00 0.00 1.72 0.00 0.00 39.33 41.60 1p68 h ASP 69 CO 0.00 0.12 0.14 -0.08 -2.88 0.00 0.00 179.24 176.54 1p68 h GLU 70 N -0.50 0.00 0.23 0.28 4.57 -1.48 -2.94 114.58 114.74 1p68 h GLU 70 Ca -0.02 0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.15 1p68 h GLU 70 Cb 0.39 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.98 1p68 h GLU 70 CO 0.04 0.00 -0.11 -0.07 -1.18 0.00 0.00 179.01 177.69 1p68 h LEU 71 N 0.00 -0.26 -1.15 1.64 4.07 -1.45 -2.96 115.31 115.20 1p68 h LEU 71 Ca 0.05 0.01 0.07 0.00 0.08 0.00 0.00 57.88 58.09 1p68 h LEU 71 Cb 0.33 0.07 -0.01 0.00 1.08 0.00 0.00 40.66 42.13 1p68 h LEU 71 CO -0.00 -0.06 0.72 -1.13 -1.08 0.00 0.00 178.44 176.89 1p68 h ASN 72 N -0.56 0.00 1.33 -0.43 -0.73 -1.14 1.58 115.58 115.63 1p68 h ASN 72 Ca -0.03 0.00 -0.09 0.00 1.87 0.00 0.00 56.30 58.05 1p68 h ASN 72 Cb 0.24 0.00 -0.01 0.00 0.27 0.00 0.00 38.32 38.81 1p68 h ASN 72 CO 0.05 0.00 -0.70 0.78 -0.37 0.00 0.00 177.43 177.19 1p68 h ASN 73 N 0.00 0.00 -0.16 1.15 2.35 -1.50 -3.38 115.58 114.04 1p68 h ASN 73 Ca 0.11 0.00 -0.19 0.00 -0.55 0.00 0.00 56.30 55.66 1p68 h ASN 73 Cb 1.56 0.00 -0.34 0.00 0.05 0.00 0.00 38.32 39.58 1p68 h ASN 73 CO -0.00 0.38 -0.97 1.41 -1.65 0.00 0.00 177.43 176.60 1p68 n HIS 74 N -3.06 0.50 -1.53 1.19 8.25 0.52 -5.03 115.22 116.06 1p68 n HIS 74 Ca -0.01 -1.17 -0.21 0.00 -0.26 0.00 0.00 57.72 56.07 1p68 n HIS 74 Cb 0.71 -0.20 -0.12 0.00 1.12 0.00 0.00 29.99 31.50 1p68 n HIS 74 CO 0.00 0.00 0.00 -0.11 0.64 0.00 0.00 176.34 176.87 1p68 n LEU 75 N -0.08 0.70 -3.51 2.41 -0.00 -0.13 -2.50 117.00 113.89 1p68 n LEU 75 Ca 0.11 -0.93 -0.41 0.00 -0.00 0.00 0.00 56.01 54.77 1p68 n LEU 75 Cb 0.99 -1.23 -0.09 0.00 -0.00 0.00 0.00 43.42 43.09 1p68 n LEU 75 CO 0.02 -1.97 1.72 1.67 -0.00 0.00 0.00 177.39 178.83 1p68 n GLN 76 N 7.76 0.63 -1.96 1.96 -0.06 0.17 -4.01 117.38 121.86 1p68 n GLN 76 Ca 0.54 -1.30 -0.13 0.00 -2.00 0.00 0.00 57.00 54.10 1p68 n GLN 76 Cb 0.32 -2.63 -0.03 0.00 -4.06 0.00 0.00 30.24 23.84 1p68 n GLN 76 CO 0.00 0.00 0.00 0.41 -0.20 0.00 0.00 177.06 177.27 1p68 n GLY 77 N 4.73 0.30 2.29 1.69 0.00 -1.26 -4.82 105.19 108.12 1p68 n GLY 77 Ca 0.45 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 46.31 1p68 n GLY 77 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1p68 n GLY 78 N -0.57 4.86 0.49 -0.02 0.00 -1.26 -4.85 105.19 103.85 1p68 n GLY 78 Ca -0.15 -2.13 0.31 0.00 0.00 0.00 0.00 46.02 44.05 1p68 n GLY 78 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1p68 h LYS 79 N 2.32 0.09 -0.32 1.61 2.10 -1.87 0.43 116.57 120.93 1p68 h LYS 79 Ca 0.20 -0.01 0.05 0.00 -2.00 0.00 0.00 60.65 58.89 1p68 h LYS 79 Cb 1.45 -0.02 -0.02 0.00 -0.90 0.00 0.00 32.23 32.74 1p68 h LYS 79 CO 0.57 0.06 0.22 1.25 -2.00 0.00 0.00 179.45 179.54 1p68 h HIS 80 N 0.09 0.21 0.00 0.07 2.76 -1.98 0.51 115.15 116.81 1p68 h HIS 80 Ca 0.54 0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.72 1p68 h HIS 80 Cb 1.98 -0.07 0.00 0.00 1.55 0.00 0.00 27.41 30.87 1p68 h HIS 80 CO -0.00 0.12 0.00 2.41 -1.30 0.00 0.00 177.93 179.16 1p68 n THR 81 N -4.48 0.00 -0.33 6.26 -1.04 0.15 -2.67 114.28 112.17 1p68 n THR 81 Ca 0.03 0.87 0.15 0.00 -2.04 0.00 0.00 64.05 63.06 1p68 n THR 81 Cb 0.24 -1.69 0.34 0.00 -1.82 0.00 0.00 70.33 67.40 1p68 n THR 81 CO 0.00 0.00 0.00 0.58 -0.64 0.00 0.00 175.07 175.01 1p68 h VAL 82 N 0.00 0.56 -0.92 12.58 2.07 -1.59 0.39 116.25 129.35 1p68 h VAL 82 Ca 0.00 -0.19 0.21 0.00 0.82 0.00 0.00 66.70 67.53 1p68 h VAL 82 Cb 0.00 -0.05 -0.12 0.00 -1.52 0.00 0.00 31.29 29.60 1p68 h VAL 82 CO 0.00 0.10 0.46 0.45 0.02 0.00 0.00 177.57 178.61 1p68 h HIS 83 N 0.56 0.79 0.00 1.57 -0.00 -0.05 3.35 115.15 121.38 1p68 h HIS 83 Ca 0.60 0.04 -0.12 0.00 -0.00 0.00 0.00 60.37 60.88 1p68 h HIS 83 Cb 1.08 -0.21 -0.02 0.00 -0.00 0.00 0.00 27.41 28.27 1p68 h HIS 83 CO -0.05 0.05 -0.57 0.45 -0.00 0.00 0.00 177.93 177.81 1p68 h HIS 84 N 0.52 0.00 0.12 2.45 3.86 -0.04 -1.88 115.15 120.18 1p68 h HIS 84 Ca 0.56 0.00 -0.32 0.00 -1.16 0.00 0.00 60.37 59.45 1p68 h HIS 84 Cb 0.99 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.45 1p68 h HIS 84 CO -0.09 0.57 -1.61 -0.84 0.86 0.00 0.00 177.93 176.83 1p68 h ILE 85 N 0.00 1.06 -0.13 2.45 3.07 0.17 -3.07 117.51 121.07 1p68 h ILE 85 Ca -0.01 -2.71 -0.08 0.00 1.55 0.00 0.00 64.86 63.61 1p68 h ILE 85 Cb 1.26 2.72 0.00 0.00 -0.27 0.00 0.00 36.82 40.53 1p68 h ILE 85 CO 0.07 0.81 -0.22 1.05 -1.05 0.00 0.00 178.15 178.81 1p68 h GLU 86 N 0.07 0.37 -0.09 0.16 4.11 0.57 1.20 114.58 120.97 1p68 h GLU 86 Ca -0.27 -0.23 0.03 0.00 0.07 0.00 0.00 59.36 58.95 1p68 h GLU 86 Cb 2.03 0.03 -0.00 0.00 0.50 0.00 0.00 28.75 31.30 1p68 h GLU 86 CO 0.15 0.82 0.07 1.96 0.07 0.00 0.00 179.01 182.09 1p68 h GLN 87 N -0.03 0.00 0.00 1.06 7.50 -1.49 0.65 115.11 122.80 1p68 h GLN 87 Ca 0.01 0.00 0.00 0.00 0.50 0.00 0.00 58.65 59.16 1p68 h GLN 87 Cb 0.80 0.00 0.00 0.00 0.05 0.00 0.00 27.48 28.33 1p68 h GLN 87 CO 0.05 0.00 -0.04 -0.91 -1.50 0.00 0.00 178.83 176.43 1p68 h ASN 88 N 0.00 0.00 -0.50 1.46 2.35 -1.38 -3.02 115.58 114.49 1p68 h ASN 88 Ca 0.04 0.00 0.09 0.00 -0.55 0.00 0.00 56.30 55.88 1p68 h ASN 88 Cb 0.18 0.00 -0.07 0.00 0.05 0.00 0.00 38.32 38.48 1p68 h ASN 88 CO -0.00 0.14 0.06 0.40 -1.65 0.00 0.00 177.43 176.38 1p68 h ILE 89 N -0.24 0.68 0.00 2.81 2.04 0.15 1.22 117.51 124.16 1p68 h ILE 89 Ca 0.00 -0.07 -0.02 0.00 1.00 0.00 0.00 64.86 65.77 1p68 h ILE 89 Cb 0.04 0.47 -0.00 0.00 -0.74 0.00 0.00 36.82 36.58 1p68 h ILE 89 CO 0.00 0.03 -0.11 0.50 0.00 0.00 0.00 178.15 178.58 1p68 h LYS 90 N 0.19 0.00 -0.01 2.37 1.63 0.17 0.20 116.57 121.13 1p68 h LYS 90 Ca 0.25 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 60.05 1p68 h LYS 90 Cb 0.36 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 31.99 1p68 h LYS 90 CO -0.36 0.11 -0.22 -1.91 -3.45 0.00 0.00 179.45 173.62 1p68 n GLU 91 N -4.31 1.03 0.03 1.90 2.13 0.83 -3.96 120.64 118.30 1p68 n GLU 91 Ca -0.03 -0.62 -0.19 0.00 0.66 0.00 0.00 57.16 56.98 1p68 n GLU 91 Cb 0.18 -1.49 -0.13 0.00 0.27 0.00 0.00 31.44 30.27 1p68 n GLU 91 CO 0.00 0.00 0.00 0.82 -0.41 0.00 0.00 177.13 177.54 1p68 h ILE 92 N 1.52 1.49 -0.70 6.31 5.03 0.46 -3.22 117.51 128.40 1p68 h ILE 92 Ca 0.00 -2.38 0.20 0.00 -0.12 0.00 0.00 64.86 62.57 1p68 h ILE 92 Cb 0.52 3.01 -0.03 0.00 -3.03 0.00 0.00 36.82 37.29 1p68 h ILE 92 CO 0.00 0.68 0.53 2.19 -0.68 0.00 0.00 178.15 180.87 1p68 h PHE 93 N -0.30 0.00 0.44 1.37 -0.00 -1.62 -0.81 116.94 116.02 1p68 h PHE 93 Ca -0.12 0.00 -0.02 0.00 -0.00 0.00 0.00 57.97 57.83 1p68 h PHE 93 Cb 1.52 0.00 0.00 0.00 -0.00 0.00 0.00 35.95 37.47 1p68 h PHE 93 CO 0.18 0.00 -0.21 1.25 -0.00 0.00 0.00 178.31 179.53 1p68 h HIS 94 N 0.00 -0.54 0.00 6.09 2.76 -1.75 0.98 115.15 122.69 1p68 h HIS 94 Ca 0.33 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.49 1p68 h HIS 94 Cb 1.40 0.18 0.00 0.00 1.55 0.00 0.00 27.41 30.54 1p68 h HIS 94 CO 0.00 -0.34 0.00 0.72 -1.30 0.00 0.00 177.93 177.01 1p68 n HIS 95 N -3.67 0.00 -0.04 5.26 8.25 -0.91 -0.01 115.22 124.09 1p68 n HIS 95 Ca -0.07 0.00 -0.03 0.00 -0.26 0.00 0.00 57.72 57.36 1p68 n HIS 95 Cb 0.23 -0.48 -0.01 0.00 1.12 0.00 0.00 29.99 30.85 1p68 n HIS 95 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1p68 h LEU 96 N 0.00 0.00 -0.42 2.41 3.38 -0.48 -3.11 115.31 117.09 1p68 h LEU 96 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1p68 h LEU 96 Cb 0.06 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.81 1p68 h LEU 96 CO 0.00 0.48 0.00 -0.62 0.09 0.00 0.00 178.44 178.39 1p68 n GLU 97 N -3.80 0.09 0.04 1.13 -0.58 0.33 -1.59 120.64 116.26 1p68 n GLU 97 Ca -0.04 0.39 -0.01 0.00 -0.42 0.00 0.00 57.16 57.08 1p68 n GLU 97 Cb 0.16 -1.69 -0.07 0.00 -0.57 0.00 0.00 31.44 29.26 1p68 n GLU 97 CO 0.00 0.00 0.00 0.93 -0.48 0.00 0.00 177.13 177.58 1p68 h GLU 98 N 0.00 0.00 0.46 3.49 4.39 -0.59 -3.13 114.58 119.21 1p68 h GLU 98 Ca 0.00 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.68 1p68 h GLU 98 Cb 0.23 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.89 1p68 h GLU 98 CO 0.00 0.39 -0.22 1.25 -1.16 0.00 0.00 179.01 179.27 1p68 h LEU 99 N 0.00 -0.52 -0.79 1.33 5.85 -1.22 -2.15 115.31 117.81 1p68 h LEU 99 Ca -0.14 -0.09 -0.05 0.00 0.84 0.00 0.00 57.88 58.43 1p68 h LEU 99 Cb 1.62 0.14 -0.03 0.00 0.37 0.00 0.00 40.66 42.75 1p68 h LEU 99 CO 0.06 -0.15 0.28 0.58 -0.34 0.00 0.00 178.44 178.87 1p68 h VAL 100 N -0.96 1.26 -0.29 1.05 2.07 -1.72 -2.53 116.25 115.14 1p68 h VAL 100 Ca -0.06 -0.87 -0.01 0.00 0.82 0.00 0.00 66.70 66.58 1p68 h VAL 100 Cb 0.58 0.36 -0.01 0.00 -1.52 0.00 0.00 31.29 30.70 1p68 h VAL 100 CO 0.10 0.35 0.14 -0.74 0.02 0.00 0.00 177.57 177.45 1p68 h HIS 101 N 1.15 0.38 0.00 1.57 -0.00 -1.58 -3.47 115.15 113.19 1p68 h HIS 101 Ca 0.26 -0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.63 1p68 h HIS 101 Cb 0.26 -0.13 0.00 0.00 -0.00 0.00 0.00 27.41 27.54 1p68 h HIS 101 CO 0.02 0.29 0.00 -2.13 -0.00 0.00 0.00 177.93 176.11