#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 3.70 0.00 1.12 2.02 -1.26 -4.64 117.35 118.28 1p68 s TYR 2 Ca 0.00 1.01 0.00 0.00 -0.37 0.00 0.00 57.07 57.71 1p68 s TYR 2 Cb 0.00 -2.38 0.00 0.00 -0.40 0.00 0.00 41.96 39.18 1p68 s TYR 2 CO 0.00 0.53 0.00 0.41 -1.57 0.00 0.00 175.55 174.92 1p68 n GLY 3 N 2.12 0.28 0.23 0.71 0.00 -1.25 -3.90 105.19 103.37 1p68 n GLY 3 Ca -0.12 0.00 0.15 0.00 0.00 0.00 0.00 46.02 46.05 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 -0.12 1.61 1.63 -1.94 -2.68 116.57 115.07 1p68 h LYS 4 Ca 0.00 0.00 0.03 0.00 -0.85 0.00 0.00 60.65 59.83 1p68 h LYS 4 Cb 0.00 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 31.63 1p68 h LYS 4 CO 0.00 0.00 0.37 1.25 -3.45 0.00 0.00 179.45 177.62 1p68 h LEU 5 N 0.00 0.00 -0.91 5.20 7.12 -1.94 0.36 115.31 125.14 1p68 h LEU 5 Ca 0.00 0.00 -0.01 0.00 0.13 0.00 0.00 57.88 58.00 1p68 h LEU 5 Cb 0.58 0.00 -0.04 0.00 -0.53 0.00 0.00 40.66 40.67 1p68 h LEU 5 CO 0.00 0.00 0.51 -0.55 -0.13 0.00 0.00 178.44 178.27 1p68 h ASN 6 N 0.00 1.12 -0.73 1.25 -1.07 -1.83 -1.18 115.58 113.13 1p68 h ASN 6 Ca 0.06 -0.09 0.21 0.00 0.07 0.00 0.00 56.30 56.55 1p68 h ASN 6 Cb 0.80 -0.28 -0.03 0.00 -2.07 0.00 0.00 38.32 36.73 1p68 h ASN 6 CO -0.00 0.89 0.59 -0.78 0.07 0.00 0.00 177.43 178.20 1p68 h ASP 7 N 1.26 0.00 0.86 6.14 3.58 -0.51 0.91 116.42 128.66 1p68 h ASP 7 Ca 0.32 0.00 -0.23 0.00 0.42 0.00 0.00 57.03 57.54 1p68 h ASP 7 Cb 0.00 0.00 -0.04 0.00 1.72 0.00 0.00 39.33 41.02 1p68 h ASP 7 CO -0.05 0.00 -1.21 0.25 -2.88 0.00 0.00 179.24 175.34 1p68 h LEU 8 N 0.00 0.00 -1.57 2.28 7.12 -1.34 -3.29 115.31 118.52 1p68 h LEU 8 Ca 0.35 0.00 -0.04 0.00 0.13 0.00 0.00 57.88 58.31 1p68 h LEU 8 Cb 1.52 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 41.65 1p68 h LEU 8 CO -0.00 0.94 -0.16 -0.07 -0.13 0.00 0.00 178.44 179.01 1p68 h LEU 9 N 0.00 0.07 -0.18 2.25 3.38 0.12 -2.99 115.31 117.96 1p68 h LEU 9 Ca -0.11 -0.01 0.05 0.00 0.09 0.00 0.00 57.88 57.90 1p68 h LEU 9 Cb 1.81 -0.02 -0.05 0.00 0.09 0.00 0.00 40.66 42.49 1p68 h LEU 9 CO 0.10 0.24 -0.13 -0.33 0.09 0.00 0.00 178.44 178.42 1p68 h GLU 10 N 0.07 -0.12 -0.46 1.13 4.39 -1.45 -1.84 114.58 116.30 1p68 h GLU 10 Ca 0.01 0.01 0.09 0.00 0.34 0.00 0.00 59.36 59.81 1p68 h GLU 10 Cb 0.33 0.03 -0.08 0.00 -0.10 0.00 0.00 28.75 28.93 1p68 h GLU 10 CO 0.02 -0.08 -0.08 0.22 -1.16 0.00 0.00 179.01 177.93 1p68 h ASP 11 N -0.13 -0.35 0.61 1.42 1.82 -1.71 0.17 116.42 118.25 1p68 h ASP 11 Ca 0.11 0.13 -0.02 0.00 -0.39 0.00 0.00 57.03 56.85 1p68 h ASP 11 Cb 0.29 0.26 -0.01 0.00 0.68 0.00 0.00 39.33 40.54 1p68 h ASP 11 CO -0.26 -0.13 -0.47 0.25 -1.61 0.00 0.00 179.24 177.03 1p68 h LEU 12 N 0.03 -1.23 -1.48 2.28 6.46 -1.54 0.90 115.31 120.73 1p68 h LEU 12 Ca 0.23 0.08 0.16 0.00 -0.12 0.00 0.00 57.88 58.23 1p68 h LEU 12 Cb 0.35 0.38 -0.06 0.00 -0.73 0.00 0.00 40.66 40.60 1p68 h LEU 12 CO -0.45 -0.67 0.54 -0.61 -0.62 0.00 0.00 178.44 176.64 1p68 h GLN 13 N -1.04 0.49 0.00 1.25 4.15 -1.03 0.36 115.11 119.29 1p68 h GLN 13 Ca -0.08 -0.03 -0.11 0.00 0.77 0.00 0.00 58.65 59.20 1p68 h GLN 13 Cb 0.86 -0.11 -0.02 0.00 0.21 0.00 0.00 27.48 28.43 1p68 h GLN 13 CO 0.02 0.32 -0.54 1.49 -1.93 0.00 0.00 178.83 178.19 1p68 h GLU 14 N 0.50 0.00 0.00 1.69 4.81 -0.16 -3.09 114.58 118.34 1p68 h GLU 14 Ca 0.41 0.00 -0.08 0.00 -0.13 0.00 0.00 59.36 59.56 1p68 h GLU 14 Cb 0.86 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.23 1p68 h GLU 14 CO -0.16 0.54 -0.40 -0.24 -0.73 0.00 0.00 179.01 178.03 1p68 h VAL 15 N 0.00 1.04 -0.63 0.32 3.04 0.49 -2.84 116.25 117.68 1p68 h VAL 15 Ca -0.01 -1.49 -0.01 0.00 -1.01 0.00 0.00 66.70 64.19 1p68 h VAL 15 Cb 1.32 1.86 -0.03 0.00 -2.01 0.00 0.00 31.29 32.43 1p68 h VAL 15 CO 0.07 0.39 0.35 -0.07 -1.01 0.00 0.00 177.57 177.30 1p68 h LEU 16 N 0.00 0.76 -0.98 3.16 -0.00 -1.19 -1.94 115.31 115.11 1p68 h LEU 16 Ca -0.00 -0.05 0.24 0.00 -0.00 0.00 0.00 57.88 58.06 1p68 h LEU 16 Cb 0.83 -0.19 -0.12 0.00 -0.00 0.00 0.00 40.66 41.17 1p68 h LEU 16 CO 0.05 0.61 0.56 0.50 -0.00 0.00 0.00 178.44 180.16 1p68 h LYS 17 N 0.87 0.55 -0.35 1.13 3.64 -1.62 0.72 116.57 121.51 1p68 h LYS 17 Ca 0.22 -0.03 -0.16 0.00 -1.27 0.00 0.00 60.65 59.41 1p68 h LYS 17 Cb 0.01 -0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 31.70 1p68 h LYS 17 CO -0.04 0.36 -0.41 -0.97 -2.27 0.00 0.00 179.45 176.12 1p68 h ASN 18 N 0.56 0.93 0.07 4.20 -1.24 -1.51 -3.25 115.58 115.34 1p68 h ASN 18 Ca 0.62 -0.43 0.02 0.00 0.71 0.00 0.00 56.30 57.22 1p68 h ASN 18 Cb 1.16 -0.26 -0.03 0.00 0.73 0.00 0.00 38.32 39.92 1p68 h ASN 18 CO -0.48 1.21 -0.22 0.25 -1.29 0.00 0.00 177.43 176.91 1p68 h LEU 19 N 0.70 -0.61 -1.14 0.34 6.46 0.61 -1.87 115.31 119.81 1p68 h LEU 19 Ca 0.05 0.08 0.00 0.00 -0.12 0.00 0.00 57.88 57.89 1p68 h LEU 19 Cb 0.99 0.24 0.00 0.00 -0.73 0.00 0.00 40.66 41.16 1p68 h LEU 19 CO 0.10 -0.29 0.23 1.12 -0.62 0.00 0.00 178.44 178.98 1p68 h HIS 20 N -0.38 0.00 0.00 1.25 2.07 -1.05 0.72 115.15 117.76 1p68 h HIS 20 Ca 0.04 0.00 -0.13 0.00 -2.85 0.00 0.00 60.37 57.43 1p68 h HIS 20 Cb 0.42 0.00 -0.02 0.00 2.57 0.00 0.00 27.41 30.38 1p68 h HIS 20 CO -0.22 0.00 -1.53 1.17 -3.07 0.00 0.00 177.93 174.27 1p68 n LYS 21 N -2.19 0.63 -0.99 5.12 3.00 -0.71 -3.49 118.16 119.53 1p68 n LYS 21 Ca -0.01 0.11 0.05 0.00 -0.00 0.00 0.00 58.31 58.46 1p68 n LYS 21 Cb 0.26 -1.73 0.10 0.00 0.00 0.00 0.00 35.03 33.66 1p68 n LYS 21 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.40 177.49 1p68 n ASN 22 N -2.73 1.29 -0.01 3.14 3.02 0.67 -4.76 115.26 115.89 1p68 n ASN 22 Ca -0.09 -2.83 -0.11 0.00 -0.03 0.00 0.00 54.58 51.52 1p68 n ASN 22 Cb 0.77 -0.39 -0.14 0.00 -0.61 0.00 0.00 39.78 39.41 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 0.87 0.10 0.00 3.10 5.08 0.07 -3.15 115.95 122.02 1p68 h TRP 23 Ca -0.11 -0.07 0.00 0.00 1.08 0.00 0.00 58.89 59.79 1p68 h TRP 23 Cb 1.45 -0.00 0.00 0.00 -3.00 0.00 0.00 29.16 27.61 1p68 h TRP 23 CO 0.40 1.14 0.00 1.58 -1.28 0.00 0.00 178.44 180.28 1p68 n HIS 24 N -3.16 -0.88 0.00 0.12 -0.00 -1.10 -3.49 115.22 106.71 1p68 n HIS 24 Ca -0.18 0.04 0.00 0.00 -0.00 0.00 0.00 57.72 57.59 1p68 n HIS 24 Cb 1.04 0.26 0.00 0.00 -0.00 0.00 0.00 29.99 31.29 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 -1.05 1.72 1.79 1.57 0.00 -1.26 -4.68 105.19 103.28 1p68 n GLY 25 Ca 0.00 0.43 0.00 0.00 0.00 0.00 0.00 46.02 46.45 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 -5.01 0.20 -0.02 0.00 -1.26 -4.57 105.19 94.52 1p68 n GLY 26 Ca 0.00 -0.43 0.14 0.00 0.00 0.00 0.00 46.02 45.73 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 3.04 0.00 -0.78 1.61 3.64 -1.96 -3.13 116.57 118.99 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 -0.14 0.00 -0.41 0.00 0.00 32.23 31.68 1p68 h LYS 27 CO 0.00 0.00 -0.11 0.38 -2.27 0.00 0.00 179.45 177.45 1p68 h ASP 28 N 0.00 -0.57 0.14 4.20 2.03 -1.90 0.96 116.42 121.27 1p68 h ASP 28 Ca 0.00 0.22 -0.29 0.00 -0.73 0.00 0.00 57.03 56.23 1p68 h ASP 28 Cb 0.17 0.43 0.03 0.00 -0.83 0.00 0.00 39.33 39.13 1p68 h ASP 28 CO 0.00 -0.24 -1.19 0.78 -1.03 0.00 0.00 179.24 177.56 1p68 h ASN 29 N 0.03 0.85 -0.02 4.15 -0.26 -1.79 -3.15 115.58 115.40 1p68 h ASN 29 Ca 0.40 -0.76 0.00 0.00 -0.56 0.00 0.00 56.30 55.38 1p68 h ASN 29 Cb 0.66 -0.27 -0.00 0.00 -1.06 0.00 0.00 38.32 37.66 1p68 h ASN 29 CO -0.76 1.57 0.01 0.25 -1.06 0.00 0.00 177.43 177.44 1p68 h LEU 30 N 0.29 0.00 -0.40 1.61 7.12 -1.15 -2.76 115.31 120.02 1p68 h LEU 30 Ca -0.17 0.00 0.06 0.00 0.13 0.00 0.00 57.88 57.90 1p68 h LEU 30 Cb 1.86 0.00 -0.08 0.00 -0.53 0.00 0.00 40.66 41.91 1p68 h LEU 30 CO 0.23 0.00 -0.51 -0.74 -0.13 0.00 0.00 178.44 177.29 1p68 h HIS 31 N 0.00 -1.53 -0.01 1.25 2.76 0.90 1.47 115.15 120.00 1p68 h HIS 31 Ca 0.01 0.08 0.00 0.00 -2.20 0.00 0.00 60.37 58.26 1p68 h HIS 31 Cb 0.03 0.72 -0.00 0.00 1.55 0.00 0.00 27.41 29.71 1p68 h HIS 31 CO 0.00 -0.48 0.03 -0.44 -1.30 0.00 0.00 177.93 175.74 1p68 h ASP 32 N -0.38 0.00 0.00 3.26 3.32 -1.66 0.82 116.42 121.78 1p68 h ASP 32 Ca 0.10 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.15 1p68 h ASP 32 Cb 0.60 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.15 1p68 h ASP 32 CO -0.58 0.00 -0.08 0.58 -1.72 0.00 0.00 179.24 177.44 1p68 h VAL 33 N 0.00 0.00 0.00 -1.35 2.07 0.73 -3.24 116.25 114.46 1p68 h VAL 33 Ca 0.01 -0.47 -0.01 0.00 0.82 0.00 0.00 66.70 67.04 1p68 h VAL 33 Cb 0.07 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 29.84 1p68 h VAL 33 CO -0.00 0.00 -0.03 -0.78 0.02 0.00 0.00 177.57 176.78 1p68 h ASP 34 N -0.47 0.00 -0.90 0.57 3.58 0.17 0.82 116.42 120.18 1p68 h ASP 34 Ca 0.00 0.00 0.03 0.00 0.42 0.00 0.00 57.03 57.48 1p68 h ASP 34 Cb 0.08 0.00 -0.05 0.00 1.72 0.00 0.00 39.33 41.08 1p68 h ASP 34 CO 0.00 0.03 0.58 -1.13 -2.88 0.00 0.00 179.24 175.85 1p68 h ASN 35 N 0.00 0.97 -0.22 2.28 -0.73 0.53 0.61 115.58 119.03 1p68 h ASN 35 Ca -0.00 -0.01 -0.02 0.00 1.87 0.00 0.00 56.30 58.14 1p68 h ASN 35 Cb 0.09 -0.22 -0.01 0.00 0.27 0.00 0.00 38.32 38.45 1p68 h ASN 35 CO 0.00 0.67 0.05 -0.74 -0.37 0.00 0.00 177.43 177.04 1p68 h HIS 36 N 1.14 0.37 0.02 0.67 2.76 -0.89 -1.64 115.15 117.58 1p68 h HIS 36 Ca 0.36 -0.05 0.00 0.00 -2.20 0.00 0.00 60.37 58.48 1p68 h HIS 36 Cb -0.01 -0.10 -0.01 0.00 1.55 0.00 0.00 27.41 28.85 1p68 h HIS 36 CO -0.01 0.46 -0.08 1.25 -1.30 0.00 0.00 177.93 178.25 1p68 h LEU 37 N 0.17 -0.24 -0.94 0.26 7.12 -0.27 -1.64 115.31 119.77 1p68 h LEU 37 Ca 0.07 0.02 0.26 0.00 0.13 0.00 0.00 57.88 58.36 1p68 h LEU 37 Cb 0.28 0.09 -0.13 0.00 -0.53 0.00 0.00 40.66 40.37 1p68 h LEU 37 CO 0.00 -0.09 0.45 0.06 -0.13 0.00 0.00 178.44 178.73 1p68 h GLN 38 N -0.12 0.36 -0.05 1.25 3.07 0.11 1.29 115.11 121.02 1p68 h GLN 38 Ca -0.00 -0.02 0.01 0.00 0.09 0.00 0.00 58.65 58.73 1p68 h GLN 38 Cb 0.12 -0.08 -0.00 0.00 0.08 0.00 0.00 27.48 27.59 1p68 h GLN 38 CO -0.04 0.24 0.05 -0.97 0.09 0.00 0.00 178.83 178.20 1p68 h ASN 39 N 0.38 0.00 0.13 0.06 -0.73 -0.75 -2.25 115.58 112.42 1p68 h ASN 39 Ca 0.62 0.00 -0.01 0.00 1.87 0.00 0.00 56.30 58.79 1p68 h ASN 39 Cb 1.28 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.87 1p68 h ASN 39 CO -0.57 0.00 -0.06 0.58 -0.37 0.00 0.00 177.43 177.01 1p68 h VAL 40 N 0.00 1.02 -1.06 2.57 2.07 0.26 -2.99 116.25 118.12 1p68 h VAL 40 Ca 0.02 -1.07 0.31 0.00 0.82 0.00 0.00 66.70 66.78 1p68 h VAL 40 Cb 0.12 1.64 -0.13 0.00 -1.52 0.00 0.00 31.29 31.40 1p68 h VAL 40 CO -0.00 0.24 0.64 0.40 0.02 0.00 0.00 177.57 178.86 1p68 h ILE 41 N -0.73 0.37 0.00 4.57 5.03 -1.12 1.09 117.51 126.73 1p68 h ILE 41 Ca -0.02 -0.12 -0.12 0.00 -0.12 0.00 0.00 64.86 64.48 1p68 h ILE 41 Cb 0.53 -0.02 -0.02 0.00 -3.03 0.00 0.00 36.82 34.28 1p68 h ILE 41 CO 0.03 0.07 -0.56 1.05 -0.68 0.00 0.00 178.15 178.05 1p68 h GLU 42 N 0.36 0.00 0.00 2.37 4.11 -1.54 0.90 114.58 120.78 1p68 h GLU 42 Ca 0.70 0.00 -0.20 0.00 0.07 0.00 0.00 59.36 59.93 1p68 h GLU 42 Cb 1.67 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.89 1p68 h GLU 42 CO -0.48 0.56 -1.14 -0.44 0.07 0.00 0.00 179.01 177.58 1p68 h ASP 43 N 0.00 0.00 0.00 3.06 5.19 0.94 -2.83 116.42 122.78 1p68 h ASP 43 Ca -0.01 0.00 -0.12 0.00 -0.62 0.00 0.00 57.03 56.29 1p68 h ASP 43 Cb 1.08 0.00 -0.02 0.00 0.18 0.00 0.00 39.33 40.57 1p68 h ASP 43 CO 0.07 0.83 -0.71 0.40 -3.12 0.00 0.00 179.24 176.71 1p68 h ILE 44 N 0.00 0.91 0.00 0.35 2.04 0.81 -2.03 117.51 119.59 1p68 h ILE 44 Ca -0.10 -1.93 -0.02 0.00 1.00 0.00 0.00 64.86 63.81 1p68 h ILE 44 Cb 1.72 1.97 -0.00 0.00 -0.74 0.00 0.00 36.82 39.76 1p68 h ILE 44 CO 0.09 0.31 -0.11 1.12 0.00 0.00 0.00 178.15 179.56 1p68 h HIS 45 N -1.00 0.00 0.12 1.37 2.07 0.66 0.68 115.15 119.04 1p68 h HIS 45 Ca -0.18 0.00 -0.33 0.00 -2.85 0.00 0.00 60.37 57.02 1p68 h HIS 45 Cb 0.99 0.00 -0.01 0.00 2.57 0.00 0.00 27.41 30.95 1p68 h HIS 45 CO 0.08 0.11 -1.70 0.22 -3.07 0.00 0.00 177.93 173.57 1p68 h ASP 46 N 0.00 0.38 -0.08 3.10 1.82 -1.63 -3.36 116.42 116.65 1p68 h ASP 46 Ca -0.00 -0.63 -0.19 0.00 -0.39 0.00 0.00 57.03 55.82 1p68 h ASP 46 Cb 0.25 -0.12 0.01 0.00 0.68 0.00 0.00 39.33 40.14 1p68 h ASP 46 CO 0.01 1.54 -0.68 -0.26 -1.61 0.00 0.00 179.24 178.24 1p68 h PHE 47 N 0.07 0.85 -0.34 0.28 -1.00 -0.85 -3.14 116.94 112.80 1p68 h PHE 47 Ca -0.31 -0.40 0.10 0.00 2.81 0.00 0.00 57.97 60.17 1p68 h PHE 47 Cb 2.03 -0.12 -0.01 0.00 3.61 0.00 0.00 35.95 41.46 1p68 h PHE 47 CO 0.06 1.21 0.49 0.00 -1.61 0.00 0.00 178.31 178.47 1p68 h MET 48 N 0.25 0.00 -0.30 1.51 -0.00 0.19 1.01 114.93 117.59 1p68 h MET 48 Ca -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.64 1p68 h MET 48 Cb 1.34 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.94 1p68 h MET 48 CO 0.14 0.00 0.00 1.04 -0.00 0.00 0.00 176.91 178.09 1p68 n GLN 49 N -3.43 1.74 0.00 -0.10 6.02 -1.19 -3.96 117.38 116.46 1p68 n GLN 49 Ca 0.06 -1.15 0.00 0.00 -0.01 0.00 0.00 57.00 55.90 1p68 n GLN 49 Cb 0.63 -1.27 0.00 0.00 1.02 0.00 0.00 30.24 30.63 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 1.03 1.58 1.90 1.08 0.00 0.30 -4.98 105.19 106.11 1p68 n GLY 50 Ca 0.12 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.02 1p68 n GLY 50 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1p68 n GLY 51 N -0.86 3.65 0.11 -0.02 0.00 0.14 -4.79 105.19 103.42 1p68 n GLY 51 Ca 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 46.02 45.16 1p68 n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1p68 n GLY 52 N -0.44 1.89 0.09 -0.02 0.00 -1.25 -4.60 105.19 100.86 1p68 n GLY 52 Ca 0.41 -0.05 0.09 0.00 0.00 0.00 0.00 46.02 46.47 1p68 n GLY 52 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1p68 n SER 53 N 0.11 0.39 -3.90 1.61 2.88 -1.20 -3.43 113.62 110.09 1p68 n SER 53 Ca 0.00 0.62 -0.42 0.00 -1.33 0.00 0.00 58.87 57.74 1p68 n SER 53 Cb 0.03 -0.70 0.00 0.00 -0.75 0.00 0.00 64.21 62.79 1p68 n SER 53 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1p68 n GLY 54 N -0.51 4.27 0.00 0.46 0.00 -1.26 -3.57 105.19 104.58 1p68 n GLY 54 Ca 0.01 -1.74 0.00 0.00 0.00 0.00 0.00 46.02 44.29 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 3.87 0.89 0.11 -0.02 0.00 -1.26 -5.00 105.19 103.78 1p68 n GLY 55 Ca 0.47 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 46.35 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 0.14 0.00 1.61 3.11 -1.61 -3.34 116.57 116.48 1p68 h LYS 56 Ca 0.00 -0.24 0.00 0.00 -2.81 0.00 0.00 60.65 57.60 1p68 h LYS 56 Cb 0.00 0.09 0.00 0.00 -1.00 0.00 0.00 32.23 31.32 1p68 h LYS 56 CO 0.00 0.87 0.00 1.28 -2.81 0.00 0.00 179.45 178.79 1p68 n LEU 57 N -3.28 0.21 -0.09 5.20 7.99 -1.26 0.28 117.00 126.05 1p68 n LEU 57 Ca -0.21 0.57 -0.19 0.00 -0.01 0.00 0.00 56.01 56.17 1p68 n LEU 57 Cb 1.04 -0.56 -0.12 0.00 -0.11 0.00 0.00 43.42 43.67 1p68 n LEU 57 CO 0.46 -0.49 -0.21 0.06 -1.51 0.00 0.00 177.39 175.70 1p68 h GLN 58 N 0.00 0.00 0.02 3.23 3.07 -1.91 -2.87 115.11 116.65 1p68 h GLN 58 Ca 0.00 0.00 -0.26 0.00 0.09 0.00 0.00 58.65 58.48 1p68 h GLN 58 Cb 0.16 0.00 -0.04 0.00 0.08 0.00 0.00 27.48 27.68 1p68 h GLN 58 CO 0.00 1.00 -1.42 0.93 0.09 0.00 0.00 178.83 179.42 1p68 h GLU 59 N -1.00 0.04 0.04 0.06 5.08 -1.69 -3.34 114.58 113.77 1p68 h GLU 59 Ca -0.23 -0.07 -0.23 0.00 -1.00 0.00 0.00 59.36 57.84 1p68 h GLU 59 Cb 1.20 0.03 -0.01 0.00 0.50 0.00 0.00 28.75 30.46 1p68 h GLU 59 CO -0.14 0.78 -1.02 1.98 -1.00 0.00 0.00 179.01 179.61 1p68 h MET 60 N 0.01 0.19 -0.96 2.33 4.05 -0.38 -3.25 114.93 116.92 1p68 h MET 60 Ca -0.18 -0.26 0.11 0.00 -0.28 0.00 0.00 59.70 59.08 1p68 h MET 60 Cb 1.92 0.09 -0.07 0.00 -0.80 0.00 0.00 31.60 32.74 1p68 h MET 60 CO 0.11 1.06 0.61 1.98 0.23 0.00 0.00 176.91 180.90 1p68 h MET 61 N 0.08 0.94 0.00 0.39 1.85 -1.60 0.35 114.93 116.94 1p68 h MET 61 Ca -0.07 -0.06 0.00 0.00 -0.61 0.00 0.00 59.70 58.97 1p68 h MET 61 Cb 1.71 -0.21 0.00 0.00 0.43 0.00 0.00 31.60 33.53 1p68 h MET 61 CO 0.16 0.62 0.00 -0.22 -0.40 0.00 0.00 176.91 177.07 1p68 h LYS 62 N 0.97 0.00 0.03 0.39 3.64 -1.69 -1.89 116.57 118.01 1p68 h LYS 62 Ca 0.46 0.00 -0.22 0.00 -1.27 0.00 0.00 60.65 59.62 1p68 h LYS 62 Cb 0.44 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.24 1p68 h LYS 62 CO -0.22 0.00 -1.01 1.49 -2.27 0.00 0.00 179.45 177.44 1p68 h GLU 63 N 0.00 0.08 0.00 1.90 4.57 -0.43 0.59 114.58 121.29 1p68 h GLU 63 Ca 0.00 -0.12 -0.12 0.00 -1.18 0.00 0.00 59.36 57.94 1p68 h GLU 63 Cb 0.17 0.04 -0.02 0.00 -0.16 0.00 0.00 28.75 28.78 1p68 h GLU 63 CO 0.00 1.01 -1.08 0.27 -1.18 0.00 0.00 179.01 178.04 1p68 h PHE 64 N 0.03 0.00 0.07 0.92 -5.15 -1.33 -3.32 116.94 108.17 1p68 h PHE 64 Ca -0.04 0.00 -0.27 0.00 -0.20 0.00 0.00 57.97 57.46 1p68 h PHE 64 Cb 1.73 0.00 -0.02 0.00 0.22 0.00 0.00 35.95 37.88 1p68 h PHE 64 CO 0.02 0.45 -1.36 0.37 -2.00 0.00 0.00 178.31 175.79 1p68 h GLN 65 N 0.00 0.16 -0.92 6.09 4.15 -1.41 -3.32 115.11 119.86 1p68 h GLN 65 Ca -0.09 -0.27 0.11 0.00 0.77 0.00 0.00 58.65 59.16 1p68 h GLN 65 Cb 1.42 0.10 -0.07 0.00 0.21 0.00 0.00 27.48 29.15 1p68 h GLN 65 CO 0.04 1.03 0.59 0.37 -1.93 0.00 0.00 178.83 178.93 1p68 h GLN 66 N 0.04 0.87 -0.75 1.69 4.15 -0.97 -1.17 115.11 118.97 1p68 h GLN 66 Ca -0.16 -0.05 0.14 0.00 0.77 0.00 0.00 58.65 59.34 1p68 h GLN 66 Cb 1.94 -0.20 -0.09 0.00 0.21 0.00 0.00 27.48 29.34 1p68 h GLN 66 CO 0.15 0.57 0.30 0.28 -1.93 0.00 0.00 178.83 178.21 1p68 h VAL 67 N 0.89 0.66 0.00 2.39 2.07 -1.67 0.94 116.25 121.53 1p68 h VAL 67 Ca 0.44 -0.15 0.00 0.00 0.82 0.00 0.00 66.70 67.80 1p68 h VAL 67 Cb 0.46 0.18 0.00 0.00 -1.52 0.00 0.00 31.29 30.41 1p68 h VAL 67 CO -0.20 0.08 0.00 0.18 0.02 0.00 0.00 177.57 177.65 1p68 n LEU 68 N -5.00 0.00 0.07 2.57 4.32 -0.45 -2.86 117.00 115.65 1p68 n LEU 68 Ca 0.14 0.34 -0.04 0.00 -0.02 0.00 0.00 56.01 56.42 1p68 n LEU 68 Cb 0.41 -0.34 -0.02 0.00 -1.62 0.00 0.00 43.42 41.85 1p68 n LEU 68 CO 0.18 -0.19 0.12 -0.78 -1.22 0.00 0.00 177.39 175.50 1p68 h ASP 69 N 0.00 -0.24 -0.97 -1.43 3.58 0.97 1.25 116.42 119.58 1p68 h ASP 69 Ca 0.00 -0.00 0.24 0.00 0.42 0.00 0.00 57.03 57.69 1p68 h ASP 69 Cb 0.14 0.06 -0.12 0.00 1.72 0.00 0.00 39.33 41.13 1p68 h ASP 69 CO 0.00 0.23 0.54 -0.08 -2.88 0.00 0.00 179.24 177.05 1p68 h GLU 70 N -1.07 0.52 0.09 0.28 4.57 -1.47 0.44 114.58 117.94 1p68 h GLU 70 Ca -0.03 -0.03 -0.00 0.00 -1.18 0.00 0.00 59.36 58.12 1p68 h GLU 70 Cb 0.22 -0.12 0.00 0.00 -0.16 0.00 0.00 28.75 28.70 1p68 h GLU 70 CO 0.05 0.35 -0.04 1.25 -1.18 0.00 0.00 179.01 179.43 1p68 h LEU 71 N 0.54 -0.10 -1.87 1.64 5.85 -1.56 -3.15 115.31 116.66 1p68 h LEU 71 Ca 0.62 0.00 0.16 0.00 0.84 0.00 0.00 57.88 59.50 1p68 h LEU 71 Cb 1.18 0.03 -0.02 0.00 0.37 0.00 0.00 40.66 42.21 1p68 h LEU 71 CO -0.49 -0.02 0.56 -1.13 -0.34 0.00 0.00 178.44 177.02 1p68 h ASN 72 N -0.22 0.00 -0.27 1.25 -1.24 0.20 1.12 115.58 116.41 1p68 h ASN 72 Ca -0.01 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.00 1p68 h ASN 72 Cb 0.09 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.14 1p68 h ASN 72 CO 0.02 0.00 0.00 -3.20 -1.29 0.00 0.00 177.43 172.96 1p68 n ASN 73 N -3.70 1.55 -1.96 1.15 5.15 0.15 -4.03 115.26 113.57 1p68 n ASN 73 Ca 0.10 -1.95 -0.04 0.00 -0.60 0.00 0.00 54.58 52.09 1p68 n ASN 73 Cb 0.77 -0.18 0.04 0.00 -0.53 0.00 0.00 39.78 39.88 1p68 n ASN 73 CO 0.00 0.00 0.00 1.41 1.40 0.00 0.00 177.26 180.07 1p68 n HIS 74 N 0.33 -1.05 -1.53 1.20 8.25 0.37 -5.02 115.22 117.79 1p68 n HIS 74 Ca 0.11 -1.20 -0.15 0.00 -0.26 0.00 0.00 57.72 56.22 1p68 n HIS 74 Cb 0.25 1.02 -0.11 0.00 1.12 0.00 0.00 29.99 32.27 1p68 n HIS 74 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 1p68 n LEU 75 N -0.83 0.86 -3.51 2.41 7.99 -0.49 -2.73 117.00 120.71 1p68 n LEU 75 Ca -0.20 -1.40 -0.42 0.00 -0.01 0.00 0.00 56.01 53.98 1p68 n LEU 75 Cb 0.81 -1.38 -0.09 0.00 -0.11 0.00 0.00 43.42 42.65 1p68 n LEU 75 CO -0.14 -2.46 1.69 1.67 -1.51 0.00 0.00 177.39 176.64 1p68 n GLN 76 N 7.82 0.55 -2.50 3.23 -0.06 -1.19 -3.86 117.38 121.36 1p68 n GLN 76 Ca 0.49 -1.26 -0.19 0.00 -2.00 0.00 0.00 57.00 54.04 1p68 n GLN 76 Cb 0.37 -2.61 -0.00 0.00 -4.06 0.00 0.00 30.24 23.94 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 4.76 -0.50 2.33 1.69 0.00 -1.26 -4.87 105.19 107.35 1p68 n GLY 77 Ca 0.45 0.02 -0.10 0.00 0.00 0.00 0.00 46.02 46.39 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 -1.01 3.86 0.47 -0.02 0.00 -1.25 -4.86 105.19 102.38 1p68 n GLY 78 Ca -0.20 -1.75 0.29 0.00 0.00 0.00 0.00 46.02 44.36 1p68 n GLY 78 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1p68 h LYS 79 N 2.28 0.13 -0.12 1.61 1.57 -1.88 0.48 116.57 120.64 1p68 h LYS 79 Ca 0.08 -0.01 -0.04 0.00 -1.87 0.00 0.00 60.65 58.82 1p68 h LYS 79 Cb 1.40 -0.03 -0.01 0.00 0.08 0.00 0.00 32.23 33.68 1p68 h LYS 79 CO 0.42 0.08 -0.09 1.25 -0.57 0.00 0.00 179.45 180.55 1p68 h HIS 80 N 0.13 0.19 0.00 -1.35 2.76 -1.98 0.14 115.15 115.04 1p68 h HIS 80 Ca 0.53 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.68 1p68 h HIS 80 Cb 1.83 -0.06 0.00 0.00 1.55 0.00 0.00 27.41 30.73 1p68 h HIS 80 CO -0.00 0.28 0.00 2.41 -1.30 0.00 0.00 177.93 179.31 1p68 n THR 81 N -4.34 0.00 -0.34 6.26 -1.04 0.17 -3.01 114.28 111.98 1p68 n THR 81 Ca -0.01 1.00 0.14 0.00 -2.04 0.00 0.00 64.05 63.14 1p68 n THR 81 Cb 0.22 -1.90 0.35 0.00 -1.82 0.00 0.00 70.33 67.18 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 0.71 -0.96 12.58 2.07 -1.59 0.22 116.25 129.28 1p68 h VAL 82 Ca 0.00 -0.25 0.27 0.00 0.82 0.00 0.00 66.70 67.54 1p68 h VAL 82 Cb 0.00 -0.07 -0.14 0.00 -1.52 0.00 0.00 31.29 29.57 1p68 h VAL 82 CO 0.00 0.13 0.49 0.45 0.02 0.00 0.00 177.57 178.66 1p68 h HIS 83 N 0.72 0.81 0.00 1.57 3.86 -0.78 4.03 115.15 125.36 1p68 h HIS 83 Ca 0.56 0.04 -0.17 0.00 -1.16 0.00 0.00 60.37 59.64 1p68 h HIS 83 Cb 0.93 -0.20 -0.02 0.00 1.06 0.00 0.00 27.41 29.18 1p68 h HIS 83 CO -0.00 -0.09 -0.79 1.25 0.86 0.00 0.00 177.93 179.16 1p68 h HIS 84 N 0.40 0.00 0.01 2.45 2.76 -0.49 -0.84 115.15 119.44 1p68 h HIS 84 Ca 0.65 0.00 -0.26 0.00 -2.20 0.00 0.00 60.37 58.56 1p68 h HIS 84 Cb 1.34 0.00 -0.04 0.00 1.55 0.00 0.00 27.41 30.26 1p68 h HIS 84 CO -0.07 0.79 -1.39 -0.84 -1.30 0.00 0.00 177.93 175.12 1p68 h ILE 85 N 0.00 1.24 0.09 6.26 3.07 0.20 -2.97 117.51 125.40 1p68 h ILE 85 Ca -0.01 -3.02 -0.12 0.00 1.55 0.00 0.00 64.86 63.26 1p68 h ILE 85 Cb 1.42 2.63 0.01 0.00 -0.27 0.00 0.00 36.82 40.61 1p68 h ILE 85 CO 0.10 0.72 -0.51 1.05 -1.05 0.00 0.00 178.15 178.47 1p68 h GLU 86 N 0.00 0.19 -0.03 0.16 4.11 0.71 0.64 114.58 120.36 1p68 h GLU 86 Ca -0.16 -0.32 0.01 0.00 0.07 0.00 0.00 59.36 58.95 1p68 h GLU 86 Cb 1.91 0.12 -0.00 0.00 0.50 0.00 0.00 28.75 31.28 1p68 h GLU 86 CO 0.11 1.15 0.03 1.96 0.07 0.00 0.00 179.01 182.32 1p68 h GLN 87 N -0.59 0.00 0.00 1.06 7.50 -1.29 0.80 115.11 122.59 1p68 h GLN 87 Ca -0.09 0.00 0.00 0.00 0.50 0.00 0.00 58.65 59.06 1p68 h GLN 87 Cb 1.39 0.00 0.00 0.00 0.05 0.00 0.00 27.48 28.92 1p68 h GLN 87 CO 0.10 0.00 -0.01 -0.91 -1.50 0.00 0.00 178.83 176.50 1p68 h ASN 88 N 0.00 0.00 -1.01 1.46 -0.26 -1.49 -3.23 115.58 111.05 1p68 h ASN 88 Ca 0.01 0.00 0.22 0.00 -0.56 0.00 0.00 56.30 55.98 1p68 h ASN 88 Cb 0.07 0.00 -0.11 0.00 -1.06 0.00 0.00 38.32 37.22 1p68 h ASN 88 CO -0.00 0.05 0.61 0.40 -1.06 0.00 0.00 177.43 177.43 1p68 h ILE 89 N -0.08 0.61 0.00 2.81 2.04 0.38 1.13 117.51 124.40 1p68 h ILE 89 Ca 0.00 -0.22 -0.01 0.00 1.00 0.00 0.00 64.86 65.63 1p68 h ILE 89 Cb 0.01 -0.08 -0.00 0.00 -0.74 0.00 0.00 36.82 36.01 1p68 h ILE 89 CO 0.00 0.12 -0.06 0.11 0.00 0.00 0.00 178.15 178.31 1p68 h LYS 90 N 0.63 0.00 -0.00 2.37 1.79 0.46 0.17 116.57 121.99 1p68 h LYS 90 Ca 0.61 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 59.08 1p68 h LYS 90 Cb 1.12 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.77 1p68 h LYS 90 CO -0.40 0.06 -0.46 -1.91 -1.08 0.00 0.00 179.45 175.66 1p68 n GLU 91 N -3.53 0.21 -0.03 3.15 2.13 0.38 -4.13 120.64 118.83 1p68 n GLU 91 Ca -0.02 -0.13 -0.06 0.00 0.66 0.00 0.00 57.16 57.61 1p68 n GLU 91 Cb 0.18 -1.50 -0.05 0.00 0.27 0.00 0.00 31.44 30.35 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 0.31 0.65 -0.87 6.31 5.03 0.52 -3.10 117.51 126.36 1p68 h ILE 92 Ca 0.00 -1.40 0.23 0.00 -0.12 0.00 0.00 64.86 63.57 1p68 h ILE 92 Cb 0.50 1.20 -0.14 0.00 -3.03 0.00 0.00 36.82 35.35 1p68 h ILE 92 CO 0.00 0.21 0.23 2.19 -0.68 0.00 0.00 178.15 180.10 1p68 h PHE 93 N -0.99 0.35 0.66 1.37 -5.15 -1.65 0.71 116.94 112.24 1p68 h PHE 93 Ca -0.01 0.05 -0.03 0.00 -0.20 0.00 0.00 57.97 57.79 1p68 h PHE 93 Cb 0.39 -0.01 -0.01 0.00 0.22 0.00 0.00 35.95 36.54 1p68 h PHE 93 CO 0.09 -0.20 -0.43 1.25 -2.00 0.00 0.00 178.31 177.02 1p68 h HIS 94 N 0.21 -1.16 0.00 6.09 2.76 -1.72 1.11 115.15 122.45 1p68 h HIS 94 Ca 0.54 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.71 1p68 h HIS 94 Cb 1.09 0.42 0.00 0.00 1.55 0.00 0.00 27.41 30.46 1p68 h HIS 94 CO -0.26 -0.63 0.00 0.72 -1.30 0.00 0.00 177.93 176.45 1p68 n HIS 95 N -5.13 0.31 -0.03 5.26 8.25 -0.38 0.35 115.22 123.85 1p68 n HIS 95 Ca -0.13 0.15 -0.02 0.00 -0.26 0.00 0.00 57.72 57.47 1p68 n HIS 95 Cb 0.43 -0.75 -0.01 0.00 1.12 0.00 0.00 29.99 30.79 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 -0.71 2.41 3.38 0.21 -3.10 115.31 117.50 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 0.05 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.80 1p68 h LEU 96 CO 0.00 0.32 0.00 -0.62 0.09 0.00 0.00 178.44 178.23 1p68 n GLU 97 N -3.30 0.12 0.04 1.13 -0.58 0.37 -1.29 120.64 117.14 1p68 n GLU 97 Ca -0.03 0.47 -0.02 0.00 -0.42 0.00 0.00 57.16 57.16 1p68 n GLU 97 Cb 0.11 -1.79 -0.08 0.00 -0.57 0.00 0.00 31.44 29.11 1p68 n GLU 97 CO 0.00 0.00 0.00 1.49 -0.48 0.00 0.00 177.13 178.14 1p68 h GLU 98 N 0.00 0.00 0.55 3.49 4.57 -0.25 -3.03 114.58 119.91 1p68 h GLU 98 Ca 0.00 0.00 -0.03 0.00 -1.18 0.00 0.00 59.36 58.15 1p68 h GLU 98 Cb 0.19 0.00 0.01 0.00 -0.16 0.00 0.00 28.75 28.79 1p68 h GLU 98 CO 0.00 0.45 -0.26 1.25 -1.18 0.00 0.00 179.01 179.27 1p68 h LEU 99 N 0.00 -0.62 -0.94 1.64 5.85 -1.10 -1.51 115.31 118.62 1p68 h LEU 99 Ca -0.14 -0.05 -0.06 0.00 0.84 0.00 0.00 57.88 58.47 1p68 h LEU 99 Cb 1.65 0.16 -0.03 0.00 0.37 0.00 0.00 40.66 42.82 1p68 h LEU 99 CO 0.07 -0.25 0.12 0.58 -0.34 0.00 0.00 178.44 178.61 1p68 h VAL 100 N -1.04 1.24 -0.65 1.05 2.07 -1.71 -2.83 116.25 114.37 1p68 h VAL 100 Ca -0.07 -0.88 -0.00 0.00 0.82 0.00 0.00 66.70 66.56 1p68 h VAL 100 Cb 0.63 0.67 -0.03 0.00 -1.52 0.00 0.00 31.29 31.04 1p68 h VAL 100 CO 0.12 0.33 0.39 0.45 0.02 0.00 0.00 177.57 178.88 1p68 h HIS 101 N 0.86 0.86 0.00 1.57 3.86 -1.55 -3.49 115.15 117.27 1p68 h HIS 101 Ca 0.18 -0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.39 1p68 h HIS 101 Cb 0.33 -0.28 0.00 0.00 1.06 0.00 0.00 27.41 28.52 1p68 h HIS 101 CO 0.02 0.59 0.00 0.54 0.86 0.00 0.00 177.93 179.94