#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 3.11 0.00 1.12 2.02 -1.26 -4.55 117.35 117.79 1p68 s TYR 2 Ca 0.00 0.14 0.00 0.00 -0.37 0.00 0.00 57.07 56.84 1p68 s TYR 2 Cb 0.00 -3.21 0.00 0.00 -0.40 0.00 0.00 41.96 38.35 1p68 s TYR 2 CO 0.00 -0.73 0.00 0.41 -1.57 0.00 0.00 175.55 173.66 1p68 n GLY 3 N 4.86 0.05 0.32 0.71 0.00 -1.26 -3.67 105.19 106.20 1p68 n GLY 3 Ca -0.02 -0.03 0.17 0.00 0.00 0.00 0.00 46.02 46.15 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 -0.36 1.61 1.63 -1.95 -0.12 116.57 117.38 1p68 h LYS 4 Ca 0.00 0.00 0.11 0.00 -0.85 0.00 0.00 60.65 59.91 1p68 h LYS 4 Cb 0.00 0.00 -0.01 0.00 -0.60 0.00 0.00 32.23 31.62 1p68 h LYS 4 CO 0.00 0.00 0.60 1.25 -3.45 0.00 0.00 179.45 177.85 1p68 h LEU 5 N 0.00 0.00 -0.75 5.20 7.12 -1.93 0.55 115.31 125.50 1p68 h LEU 5 Ca 0.00 0.00 0.04 0.00 0.13 0.00 0.00 57.88 58.05 1p68 h LEU 5 Cb 0.40 0.00 -0.05 0.00 -0.53 0.00 0.00 40.66 40.49 1p68 h LEU 5 CO 0.00 0.00 0.47 -0.55 -0.13 0.00 0.00 178.44 178.23 1p68 h ASN 6 N 0.00 0.77 -1.11 1.25 7.08 -1.41 -0.12 115.58 122.04 1p68 h ASN 6 Ca 0.17 0.00 0.32 0.00 -3.08 0.00 0.00 56.30 53.71 1p68 h ASN 6 Cb 1.37 -0.17 -0.05 0.00 -2.08 0.00 0.00 38.32 37.39 1p68 h ASN 6 CO -0.00 0.53 0.79 -0.78 -2.08 0.00 0.00 177.43 175.89 1p68 h ASP 7 N 0.92 0.04 0.48 6.14 1.82 -0.11 0.99 116.42 126.70 1p68 h ASP 7 Ca 0.31 0.01 -0.30 0.00 -0.39 0.00 0.00 57.03 56.65 1p68 h ASP 7 Cb 0.04 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 40.04 1p68 h ASP 7 CO -0.12 0.01 -1.49 0.25 -1.61 0.00 0.00 179.24 176.28 1p68 h LEU 8 N 0.04 0.39 -0.79 2.28 7.12 -1.16 -3.33 115.31 119.86 1p68 h LEU 8 Ca 0.54 -0.52 -0.03 0.00 0.13 0.00 0.00 57.88 58.00 1p68 h LEU 8 Cb 2.08 -0.13 -0.04 0.00 -0.53 0.00 0.00 40.66 42.05 1p68 h LEU 8 CO -0.03 1.43 0.39 -0.07 -0.13 0.00 0.00 178.44 180.02 1p68 h LEU 9 N 0.07 1.02 -0.81 2.25 3.38 0.18 -2.87 115.31 118.54 1p68 h LEU 9 Ca -0.23 -0.13 0.18 0.00 0.09 0.00 0.00 57.88 57.80 1p68 h LEU 9 Cb 2.01 -0.26 -0.11 0.00 0.09 0.00 0.00 40.66 42.38 1p68 h LEU 9 CO 0.17 0.86 0.29 -0.08 0.09 0.00 0.00 178.44 179.76 1p68 h GLU 10 N 1.11 0.34 -0.72 1.13 4.81 -0.89 -0.51 114.58 119.85 1p68 h GLU 10 Ca 0.27 -0.02 0.15 0.00 -0.13 0.00 0.00 59.36 59.63 1p68 h GLU 10 Cb 0.10 -0.08 -0.11 0.00 0.63 0.00 0.00 28.75 29.30 1p68 h GLU 10 CO -0.04 0.23 0.18 -0.44 -0.73 0.00 0.00 179.01 178.21 1p68 h ASP 11 N 0.35 0.04 0.56 1.04 5.19 -1.66 -0.51 116.42 121.43 1p68 h ASP 11 Ca 0.48 0.14 -0.02 0.00 -0.62 0.00 0.00 57.03 57.00 1p68 h ASP 11 Cb 0.84 0.18 -0.01 0.00 0.18 0.00 0.00 39.33 40.52 1p68 h ASP 11 CO -0.51 -0.02 -0.42 0.25 -3.12 0.00 0.00 179.24 175.42 1p68 h LEU 12 N 0.28 -1.12 -1.08 1.55 6.46 -1.21 0.74 115.31 120.95 1p68 h LEU 12 Ca 0.40 0.08 0.19 0.00 -0.12 0.00 0.00 57.88 58.43 1p68 h LEU 12 Cb 0.68 0.35 -0.10 0.00 -0.73 0.00 0.00 40.66 40.85 1p68 h LEU 12 CO -0.49 -0.61 0.61 -0.61 -0.62 0.00 0.00 178.44 176.73 1p68 h GLN 13 N -0.95 0.71 0.00 1.25 -0.00 -1.32 0.36 115.11 115.17 1p68 h GLN 13 Ca -0.07 -0.04 -0.14 0.00 -0.00 0.00 0.00 58.65 58.39 1p68 h GLN 13 Cb 0.79 -0.16 -0.02 0.00 0.00 0.00 0.00 27.48 28.08 1p68 h GLN 13 CO 0.02 0.47 -0.68 1.49 0.00 0.00 0.00 178.83 180.13 1p68 h GLU 14 N 0.73 0.00 0.00 1.69 4.81 -0.76 -2.90 114.58 118.15 1p68 h GLU 14 Ca 0.56 0.00 -0.06 0.00 -0.13 0.00 0.00 59.36 59.73 1p68 h GLU 14 Cb 0.91 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.29 1p68 h GLU 14 CO -0.35 0.68 -0.29 -0.24 -0.73 0.00 0.00 179.01 178.09 1p68 h VAL 15 N 0.00 0.95 0.00 0.32 3.04 0.46 -1.87 116.25 119.15 1p68 h VAL 15 Ca -0.01 -1.08 -0.05 0.00 -1.01 0.00 0.00 66.70 64.56 1p68 h VAL 15 Cb 1.30 1.63 -0.01 0.00 -2.01 0.00 0.00 31.29 32.20 1p68 h VAL 15 CO 0.09 0.28 -0.23 -0.07 -1.01 0.00 0.00 177.57 176.63 1p68 h LEU 16 N 0.00 0.00 -1.01 3.16 -0.00 -0.95 -2.44 115.31 114.07 1p68 h LEU 16 Ca -0.00 0.00 0.27 0.00 -0.00 0.00 0.00 57.88 58.14 1p68 h LEU 16 Cb 0.60 0.00 -0.13 0.00 -0.00 0.00 0.00 40.66 41.13 1p68 h LEU 16 CO 0.04 0.23 0.59 0.50 -0.00 0.00 0.00 178.44 179.80 1p68 h LYS 17 N 0.00 0.50 -0.06 1.13 3.64 -1.41 0.27 116.57 120.63 1p68 h LYS 17 Ca -0.00 -0.03 -0.10 0.00 -1.27 0.00 0.00 60.65 59.24 1p68 h LYS 17 Cb 0.42 -0.11 0.01 0.00 -0.41 0.00 0.00 32.23 32.13 1p68 h LYS 17 CO 0.03 0.33 -0.37 -0.91 -2.27 0.00 0.00 179.45 176.26 1p68 h ASN 18 N 0.51 0.43 -0.90 4.20 4.21 -1.59 -3.27 115.58 119.17 1p68 h ASN 18 Ca 0.67 -0.67 0.24 0.00 1.21 0.00 0.00 56.30 57.74 1p68 h ASN 18 Cb 1.35 -0.13 -0.13 0.00 -1.12 0.00 0.00 38.32 38.29 1p68 h ASN 18 CO -0.51 1.03 0.36 0.25 -1.29 0.00 0.00 177.43 177.28 1p68 h LEU 19 N -0.14 0.25 -0.97 1.61 6.46 -0.46 0.59 115.31 122.64 1p68 h LEU 19 Ca -0.03 0.17 0.23 0.00 -0.12 0.00 0.00 57.88 58.13 1p68 h LEU 19 Cb 1.04 0.17 -0.12 0.00 -0.73 0.00 0.00 40.66 41.02 1p68 h LEU 19 CO 0.08 -0.06 0.54 0.45 -0.62 0.00 0.00 178.44 178.82 1p68 h HIS 20 N 0.33 0.92 -0.21 1.25 3.86 -1.26 0.98 115.15 121.02 1p68 h HIS 20 Ca 0.58 0.04 0.00 0.00 -1.16 0.00 0.00 60.37 59.82 1p68 h HIS 20 Cb 1.14 -0.25 0.00 0.00 1.06 0.00 0.00 27.41 29.36 1p68 h HIS 20 CO -0.16 0.06 0.00 1.63 0.86 0.00 0.00 177.93 180.32 1p68 n LYS 21 N -4.91 1.72 0.00 2.45 4.76 0.19 -3.67 118.16 118.69 1p68 n LYS 21 Ca 0.25 -1.09 0.00 0.00 -2.87 0.00 0.00 58.31 54.60 1p68 n LYS 21 Cb 0.69 -1.36 0.00 0.00 -1.84 0.00 0.00 35.03 32.52 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 0.33 0.00 -0.07 4.39 4.13 0.76 -4.43 115.26 120.36 1p68 n ASN 22 Ca 0.15 -1.00 -0.12 0.00 1.68 0.00 0.00 54.58 55.29 1p68 n ASN 22 Cb 0.31 0.00 -0.10 0.00 -1.54 0.00 0.00 39.78 38.44 1p68 n ASN 22 CO 0.00 0.00 0.00 4.11 0.28 0.00 0.00 177.26 181.65 1p68 h TRP 23 N 0.00 0.00 0.00 3.10 5.08 0.66 -3.02 115.95 121.77 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 0.76 0.00 0.00 0.00 -3.00 0.00 0.00 29.16 26.92 1p68 h TRP 23 CO 0.00 0.85 0.00 1.58 -1.28 0.00 0.00 178.44 179.59 1p68 n HIS 24 N -4.62 0.00 0.00 0.12 -0.00 -1.24 -3.30 115.22 106.18 1p68 n HIS 24 Ca -0.10 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.62 1p68 n HIS 24 Cb 0.41 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.40 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 0.00 1.40 0.00 1.57 0.00 -1.26 -4.95 105.19 101.95 1p68 n GLY 25 Ca 0.00 -0.90 0.00 0.00 0.00 0.00 0.00 46.02 45.12 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 5.30 0.02 -0.02 0.00 -1.24 -4.53 105.19 104.72 1p68 n GLY 26 Ca 0.00 -1.43 0.11 0.00 0.00 0.00 0.00 46.02 44.70 1p68 n GLY 26 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1p68 n LYS 27 N 0.00 0.21 0.01 1.61 4.81 -1.26 -4.05 118.16 119.49 1p68 n LYS 27 Ca 0.00 -0.00 -0.11 0.00 -0.87 0.00 0.00 58.31 57.32 1p68 n LYS 27 Cb 0.00 -1.57 -0.07 0.00 0.02 0.00 0.00 35.03 33.41 1p68 n LYS 27 CO 0.00 0.00 0.00 0.38 1.17 0.00 0.00 177.40 178.95 1p68 h ASP 28 N 0.00 -1.25 1.05 3.14 3.04 -1.96 1.72 116.42 122.16 1p68 h ASP 28 Ca 0.00 0.14 -0.14 0.00 -3.24 0.00 0.00 57.03 53.79 1p68 h ASP 28 Cb 0.66 0.48 -0.02 0.00 -1.04 0.00 0.00 39.33 39.42 1p68 h ASP 28 CO 0.00 -0.37 -0.68 0.78 -2.04 0.00 0.00 179.24 176.93 1p68 h ASN 29 N -0.46 0.00 0.31 4.15 2.35 -1.93 -3.07 115.58 116.93 1p68 h ASN 29 Ca 0.02 0.00 -0.09 0.00 -0.55 0.00 0.00 56.30 55.67 1p68 h ASN 29 Cb 0.52 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.87 1p68 h ASN 29 CO -0.30 0.68 -0.40 0.25 -1.65 0.00 0.00 177.43 176.01 1p68 h LEU 30 N 0.00 0.12 -0.51 1.61 7.12 -1.59 -3.19 115.31 118.87 1p68 h LEU 30 Ca -0.01 -0.05 0.07 0.00 0.13 0.00 0.00 57.88 58.02 1p68 h LEU 30 Cb 1.39 -0.03 -0.09 0.00 -0.53 0.00 0.00 40.66 41.39 1p68 h LEU 30 CO 0.09 0.51 -0.51 -0.74 -0.13 0.00 0.00 178.44 177.66 1p68 h HIS 31 N 0.10 -1.56 -0.03 1.25 2.76 0.27 1.56 115.15 119.50 1p68 h HIS 31 Ca 0.01 0.09 0.01 0.00 -2.20 0.00 0.00 60.37 58.27 1p68 h HIS 31 Cb 0.75 0.75 -0.00 0.00 1.55 0.00 0.00 27.41 30.46 1p68 h HIS 31 CO 0.01 -0.46 0.09 -0.44 -1.30 0.00 0.00 177.93 175.82 1p68 h ASP 32 N -0.31 0.00 0.00 3.26 3.32 -1.72 0.83 116.42 121.81 1p68 h ASP 32 Ca 0.12 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.17 1p68 h ASP 32 Cb 0.57 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.12 1p68 h ASP 32 CO -0.65 0.00 -0.18 0.58 -1.72 0.00 0.00 179.24 177.27 1p68 h VAL 33 N 0.00 0.00 -0.01 -1.35 2.07 0.70 -3.32 116.25 114.34 1p68 h VAL 33 Ca 0.02 -0.51 0.00 0.00 0.82 0.00 0.00 66.70 67.03 1p68 h VAL 33 Cb 0.19 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 29.96 1p68 h VAL 33 CO -0.00 0.00 0.03 -0.78 0.02 0.00 0.00 177.57 176.84 1p68 h ASP 34 N -0.51 0.00 -0.99 0.57 3.58 0.19 0.24 116.42 119.50 1p68 h ASP 34 Ca 0.00 0.00 0.01 0.00 0.42 0.00 0.00 57.03 57.46 1p68 h ASP 34 Cb 0.18 0.00 -0.05 0.00 1.72 0.00 0.00 39.33 41.18 1p68 h ASP 34 CO 0.00 0.00 0.66 0.78 -2.88 0.00 0.00 179.24 177.80 1p68 h ASN 35 N 0.00 1.13 0.22 2.28 4.21 0.56 1.27 115.58 125.26 1p68 h ASN 35 Ca 0.00 -0.03 -0.01 0.00 1.21 0.00 0.00 56.30 57.48 1p68 h ASN 35 Cb 0.06 -0.28 0.00 0.00 -1.12 0.00 0.00 38.32 36.98 1p68 h ASN 35 CO -0.00 0.81 -0.10 0.45 -1.29 0.00 0.00 177.43 177.30 1p68 h HIS 36 N 1.33 -0.27 0.13 1.19 3.86 -0.62 0.20 115.15 120.97 1p68 h HIS 36 Ca 0.37 -0.01 -0.00 0.00 -1.16 0.00 0.00 60.37 59.57 1p68 h HIS 36 Cb -0.13 0.09 -0.01 0.00 1.06 0.00 0.00 27.41 28.42 1p68 h HIS 36 CO -0.00 -0.04 -0.14 1.25 0.86 0.00 0.00 177.93 179.86 1p68 h LEU 37 N -0.47 -0.39 -0.87 2.43 7.12 -0.94 0.16 115.31 122.36 1p68 h LEU 37 Ca -0.03 0.03 0.22 0.00 0.13 0.00 0.00 57.88 58.23 1p68 h LEU 37 Cb 0.35 0.13 -0.13 0.00 -0.53 0.00 0.00 40.66 40.48 1p68 h LEU 37 CO 0.05 -0.18 0.33 -0.61 -0.13 0.00 0.00 178.44 177.90 1p68 h GLN 38 N -0.27 0.32 0.00 1.25 4.15 0.15 0.99 115.11 121.70 1p68 h GLN 38 Ca -0.02 -0.02 -0.04 0.00 0.77 0.00 0.00 58.65 59.35 1p68 h GLN 38 Cb 0.24 -0.07 -0.01 0.00 0.21 0.00 0.00 27.48 27.85 1p68 h GLN 38 CO -0.02 0.21 -0.18 -0.91 -1.93 0.00 0.00 178.83 176.00 1p68 h ASN 39 N 0.33 0.00 -0.03 -0.69 2.35 -0.30 -2.59 115.58 114.65 1p68 h ASN 39 Ca 0.54 0.00 -0.25 0.00 -0.55 0.00 0.00 56.30 56.04 1p68 h ASN 39 Cb 1.04 0.00 0.02 0.00 0.05 0.00 0.00 38.32 39.43 1p68 h ASN 39 CO -0.56 0.18 -0.97 0.58 -1.65 0.00 0.00 177.43 175.01 1p68 h VAL 40 N 0.00 1.28 -1.31 2.81 2.07 0.39 -3.20 116.25 118.29 1p68 h VAL 40 Ca -0.00 -2.17 0.41 0.00 0.82 0.00 0.00 66.70 65.76 1p68 h VAL 40 Cb 0.48 2.27 -0.12 0.00 -1.52 0.00 0.00 31.29 32.40 1p68 h VAL 40 CO 0.02 0.68 0.86 -0.29 0.02 0.00 0.00 177.57 178.86 1p68 h ILE 41 N 0.44 0.18 -0.00 4.57 6.09 -0.78 1.13 117.51 129.14 1p68 h ILE 41 Ca -0.11 -0.04 -0.25 0.00 -1.37 0.00 0.00 64.86 63.10 1p68 h ILE 41 Cb 1.62 0.05 0.02 0.00 0.47 0.00 0.00 36.82 38.98 1p68 h ILE 41 CO 0.19 0.02 -0.96 1.05 -3.07 0.00 0.00 178.15 175.39 1p68 h GLU 42 N 0.12 0.65 -0.07 2.19 4.11 -1.65 0.79 114.58 120.72 1p68 h GLU 42 Ca 0.78 -0.70 -0.02 0.00 0.07 0.00 0.00 59.36 59.49 1p68 h GLU 42 Cb 2.47 0.20 -0.01 0.00 0.50 0.00 0.00 28.75 31.91 1p68 h GLU 42 CO -0.36 1.29 -0.06 0.38 0.07 0.00 0.00 179.01 180.32 1p68 h ASP 43 N 0.31 0.09 0.16 3.06 3.04 0.11 0.24 116.42 123.43 1p68 h ASP 43 Ca -0.12 -0.01 -0.35 0.00 -3.24 0.00 0.00 57.03 53.31 1p68 h ASP 43 Cb 1.62 -0.02 0.00 0.00 -1.04 0.00 0.00 39.33 39.89 1p68 h ASP 43 CO 0.19 0.17 -1.78 0.40 -2.04 0.00 0.00 179.24 176.18 1p68 h ILE 44 N 0.10 0.86 -0.91 4.15 2.04 -0.54 -2.75 117.51 120.46 1p68 h ILE 44 Ca 0.02 -2.45 0.02 0.00 1.00 0.00 0.00 64.86 63.46 1p68 h ILE 44 Cb 0.18 2.68 -0.05 0.00 -0.74 0.00 0.00 36.82 38.90 1p68 h ILE 44 CO 0.01 0.85 0.60 0.45 0.00 0.00 0.00 178.15 180.06 1p68 h HIS 45 N 0.04 1.13 0.00 1.37 3.86 0.10 0.39 115.15 122.05 1p68 h HIS 45 Ca -0.36 0.03 0.00 0.00 -1.16 0.00 0.00 60.37 58.88 1p68 h HIS 45 Cb 2.04 -0.38 0.00 0.00 1.06 0.00 0.00 27.41 30.13 1p68 h HIS 45 CO 0.10 0.69 -0.13 -3.47 0.86 0.00 0.00 177.93 175.97 1p68 n ASP 46 N -4.47 0.13 0.03 2.45 -0.08 0.80 -3.56 116.55 111.84 1p68 n ASP 46 Ca 0.11 0.31 -0.18 0.00 -1.51 0.00 0.00 54.79 53.52 1p68 n ASP 46 Cb 0.05 -0.31 -0.14 0.00 2.34 0.00 0.00 41.12 43.06 1p68 n ASP 46 CO 0.00 0.00 0.00 0.15 0.12 0.00 0.00 177.20 177.47 1p68 h PHE 47 N 0.00 0.41 -0.96 -0.67 3.04 -0.48 -3.25 116.94 115.02 1p68 h PHE 47 Ca 0.00 -0.30 0.28 0.00 3.98 0.00 0.00 57.97 61.93 1p68 h PHE 47 Cb 0.50 -0.02 -0.04 0.00 2.56 0.00 0.00 35.95 38.96 1p68 h PHE 47 CO 0.00 1.49 0.76 0.00 -2.02 0.00 0.00 178.31 178.54 1p68 h MET 48 N 0.06 0.00 0.00 1.11 -0.00 -0.41 0.97 114.93 116.66 1p68 h MET 48 Ca -0.33 0.00 -0.03 0.00 -0.00 0.00 0.00 59.70 59.34 1p68 h MET 48 Cb 2.03 0.00 -0.00 0.00 -0.00 0.00 0.00 31.60 33.63 1p68 h MET 48 CO 0.12 0.00 -0.14 0.37 -0.00 0.00 0.00 176.91 177.26 1p68 h GLN 49 N 0.00 0.00 0.00 -0.10 4.15 -1.69 -3.36 115.11 114.11 1p68 h GLN 49 Ca 0.46 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.88 1p68 h GLN 49 Cb 1.97 0.00 0.00 0.00 0.21 0.00 0.00 27.48 29.66 1p68 h GLN 49 CO -0.00 0.14 0.00 0.41 -1.93 0.00 0.00 178.83 177.45 1p68 n GLY 50 N 1.03 1.16 0.50 2.39 0.00 0.33 -4.98 105.19 105.63 1p68 n GLY 50 Ca 0.03 0.00 0.31 0.00 0.00 0.00 0.00 46.02 46.36 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 0.00 -1.92 -0.02 0.00 -1.65 -2.98 103.07 96.50 1p68 h GLY 51 Ca 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 47.33 47.22 1p68 h GLY 51 CO 0.00 0.00 -0.36 0.61 0.00 0.00 0.00 176.54 176.79 1p68 n GLY 52 N -1.70 0.67 3.79 4.60 0.00 -1.26 -5.02 105.19 106.26 1p68 n GLY 52 Ca 0.21 -0.13 -0.35 0.00 0.00 0.00 0.00 46.02 45.75 1p68 n GLY 52 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1p68 s SER 53 N -0.96 6.40 -0.32 1.61 1.04 -1.13 -3.10 113.70 117.23 1p68 s SER 53 Ca 0.05 2.03 -0.00 0.00 0.48 0.00 0.00 55.95 58.50 1p68 s SER 53 Cb 0.06 -2.57 -0.01 0.00 0.10 0.00 0.00 66.02 63.60 1p68 s SER 53 CO -0.03 -0.75 0.27 0.61 0.98 0.00 0.00 173.24 174.33 1p68 n GLY 54 N 0.05 0.25 0.00 7.32 0.00 -1.26 -4.77 105.19 106.78 1p68 n GLY 54 Ca 0.08 -0.23 0.00 0.00 0.00 0.00 0.00 46.02 45.86 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 -1.15 1.12 0.13 -0.02 0.00 -1.26 -5.00 105.19 99.02 1p68 n GLY 55 Ca -0.06 -0.07 -0.21 0.00 0.00 0.00 0.00 46.02 45.68 1p68 n GLY 55 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1p68 h LYS 56 N 0.00 0.29 0.00 1.61 5.09 -1.84 -3.34 116.57 118.37 1p68 h LYS 56 Ca 0.00 -0.49 0.00 0.00 0.09 0.00 0.00 60.65 60.25 1p68 h LYS 56 Cb 0.00 0.18 0.00 0.00 0.10 0.00 0.00 32.23 32.51 1p68 h LYS 56 CO 0.00 1.19 0.00 -0.11 -2.09 0.00 0.00 179.45 178.44 1p68 n LEU 57 N -3.48 0.11 -0.08 7.07 7.94 -1.26 0.18 117.00 127.47 1p68 n LEU 57 Ca -0.28 0.55 -0.19 0.00 -1.11 0.00 0.00 56.01 54.99 1p68 n LEU 57 Cb 1.06 -0.56 -0.12 0.00 0.53 0.00 0.00 43.42 44.32 1p68 n LEU 57 CO 0.46 -0.57 -0.17 0.06 -1.11 0.00 0.00 177.39 176.06 1p68 h GLN 58 N 0.00 0.03 0.00 1.96 3.07 -1.98 -2.74 115.11 115.45 1p68 h GLN 58 Ca 0.00 -0.04 -0.24 0.00 0.09 0.00 0.00 58.65 58.45 1p68 h GLN 58 Cb 0.01 0.02 -0.04 0.00 0.08 0.00 0.00 27.48 27.55 1p68 h GLN 58 CO 0.00 1.02 -1.44 0.93 0.09 0.00 0.00 178.83 179.43 1p68 h GLU 59 N -0.93 0.00 0.03 0.06 5.08 -1.60 -3.35 114.58 113.87 1p68 h GLU 59 Ca -0.21 0.00 -0.22 0.00 -1.00 0.00 0.00 59.36 57.92 1p68 h GLU 59 Cb 1.24 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.48 1p68 h GLU 59 CO -0.10 0.55 -0.99 1.98 -1.00 0.00 0.00 179.01 179.45 1p68 h MET 60 N 0.00 0.26 -0.91 2.33 4.05 0.16 -3.25 114.93 117.57 1p68 h MET 60 Ca -0.19 -0.32 0.13 0.00 -0.28 0.00 0.00 59.70 59.04 1p68 h MET 60 Cb 1.85 0.10 -0.09 0.00 -0.80 0.00 0.00 31.60 32.67 1p68 h MET 60 CO 0.08 1.06 0.53 0.00 0.23 0.00 0.00 176.91 178.81 1p68 h MET 61 N 0.13 0.78 -0.09 0.39 -0.00 -1.57 0.33 114.93 114.89 1p68 h MET 61 Ca -0.07 -0.05 0.03 0.00 -0.00 0.00 0.00 59.70 59.61 1p68 h MET 61 Cb 1.65 -0.18 -0.00 0.00 -0.00 0.00 0.00 31.60 33.07 1p68 h MET 61 CO 0.16 0.51 0.13 0.87 -0.00 0.00 0.00 176.91 178.59 1p68 h LYS 62 N 0.80 0.00 -0.32 -0.10 1.79 -1.71 -1.54 116.57 115.49 1p68 h LYS 62 Ca 0.47 0.00 -0.10 0.00 -2.18 0.00 0.00 60.65 58.84 1p68 h LYS 62 Cb 0.55 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 31.20 1p68 h LYS 62 CO -0.30 0.00 -0.20 1.49 -1.08 0.00 0.00 179.45 179.36 1p68 h GLU 63 N 0.00 0.70 0.00 3.15 4.81 -0.47 0.39 114.58 123.16 1p68 h GLU 63 Ca 0.05 -0.32 -0.10 0.00 -0.13 0.00 0.00 59.36 58.85 1p68 h GLU 63 Cb 0.31 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.67 1p68 h GLU 63 CO -0.00 0.93 -0.48 0.27 -0.73 0.00 0.00 179.01 179.00 1p68 h PHE 64 N 0.47 0.00 0.01 0.92 -5.15 -1.29 -2.86 116.94 109.04 1p68 h PHE 64 Ca 0.07 0.00 -0.24 0.00 -0.20 0.00 0.00 57.97 57.60 1p68 h PHE 64 Cb 0.74 0.00 -0.03 0.00 0.22 0.00 0.00 35.95 36.88 1p68 h PHE 64 CO 0.06 0.48 -1.19 0.37 -2.00 0.00 0.00 178.31 176.03 1p68 h GLN 65 N 0.00 0.03 -0.91 6.09 4.15 -1.34 -3.31 115.11 119.82 1p68 h GLN 65 Ca -0.00 -0.05 0.09 0.00 0.77 0.00 0.00 58.65 59.46 1p68 h GLN 65 Cb 0.86 0.02 -0.07 0.00 0.21 0.00 0.00 27.48 28.50 1p68 h GLN 65 CO 0.06 0.91 0.55 0.37 -1.93 0.00 0.00 178.83 178.80 1p68 h GLN 66 N 0.01 0.91 -0.19 1.69 5.75 0.02 -1.58 115.11 121.72 1p68 h GLN 66 Ca -0.09 -0.05 0.04 0.00 -0.15 0.00 0.00 58.65 58.40 1p68 h GLN 66 Cb 1.85 -0.20 -0.04 0.00 1.07 0.00 0.00 27.48 30.16 1p68 h GLN 66 CO 0.12 0.60 -0.05 0.28 -2.65 0.00 0.00 178.83 177.13 1p68 h VAL 67 N 0.93 0.80 0.00 2.39 2.07 -1.64 0.16 116.25 120.97 1p68 h VAL 67 Ca 0.43 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.95 1p68 h VAL 67 Cb 0.35 0.80 0.00 0.00 -1.52 0.00 0.00 31.29 30.92 1p68 h VAL 67 CO -0.23 0.00 0.00 -0.07 0.02 0.00 0.00 177.57 177.29 1p68 h LEU 68 N -0.01 0.00 0.65 2.57 4.07 -1.46 -2.82 115.31 118.31 1p68 h LEU 68 Ca 0.09 0.00 -0.03 0.00 0.08 0.00 0.00 57.88 58.02 1p68 h LEU 68 Cb 0.15 0.00 0.01 0.00 1.08 0.00 0.00 40.66 41.89 1p68 h LEU 68 CO -0.20 0.00 -0.31 -0.78 -1.08 0.00 0.00 178.44 176.07 1p68 h ASP 69 N 0.00 -0.73 -0.97 -0.43 1.82 0.13 1.25 116.42 117.49 1p68 h ASP 69 Ca 0.00 0.03 0.22 0.00 -0.39 0.00 0.00 57.03 56.88 1p68 h ASP 69 Cb 0.13 0.19 -0.08 0.00 0.68 0.00 0.00 39.33 40.24 1p68 h ASP 69 CO 0.00 -0.40 0.62 -0.08 -1.61 0.00 0.00 179.24 177.77 1p68 h GLU 70 N -1.12 0.48 0.04 0.28 4.57 -1.37 -0.40 114.58 117.06 1p68 h GLU 70 Ca -0.09 -0.03 -0.00 0.00 -1.18 0.00 0.00 59.36 58.06 1p68 h GLU 70 Cb 0.67 -0.11 0.00 0.00 -0.16 0.00 0.00 28.75 29.15 1p68 h GLU 70 CO 0.15 0.32 -0.02 1.25 -1.18 0.00 0.00 179.01 179.53 1p68 h LEU 71 N 0.50 -0.05 -1.83 1.64 5.85 -1.31 -3.17 115.31 116.95 1p68 h LEU 71 Ca 0.53 0.00 0.18 0.00 0.84 0.00 0.00 57.88 59.43 1p68 h LEU 71 Cb 1.19 0.01 -0.02 0.00 0.37 0.00 0.00 40.66 42.20 1p68 h LEU 71 CO -0.26 -0.01 0.62 0.78 -0.34 0.00 0.00 178.44 179.23 1p68 h ASN 72 N -0.10 0.00 -0.32 1.25 2.35 0.18 0.99 115.58 119.92 1p68 h ASN 72 Ca -0.01 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.74 1p68 h ASN 72 Cb 0.04 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.41 1p68 h ASN 72 CO 0.01 0.00 0.00 -3.20 -1.65 0.00 0.00 177.43 172.59 1p68 n ASN 73 N -3.70 1.73 -1.07 5.81 2.85 -0.18 -4.03 115.26 116.67 1p68 n ASN 73 Ca 0.12 -1.99 -0.03 0.00 -0.11 0.00 0.00 54.58 52.57 1p68 n ASN 73 Cb 0.85 -0.21 -0.04 0.00 1.24 0.00 0.00 39.78 41.62 1p68 n ASN 73 CO 0.00 0.00 0.00 1.41 -2.11 0.00 0.00 177.26 176.56 1p68 n HIS 74 N 0.44 0.00 -1.41 1.20 8.25 0.33 -5.03 115.22 119.01 1p68 n HIS 74 Ca 0.11 -0.44 -0.13 0.00 -0.26 0.00 0.00 57.72 57.01 1p68 n HIS 74 Cb 0.27 0.28 -0.11 0.00 1.12 0.00 0.00 29.99 31.56 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 0.13 -0.17 0.10 2.41 7.99 -0.75 -3.71 117.00 123.01 1p68 n LEU 75 Ca -0.15 -1.43 -0.20 0.00 -0.01 0.00 0.00 56.01 54.21 1p68 n LEU 75 Cb 0.80 -1.10 -0.15 0.00 -0.11 0.00 0.00 43.42 42.87 1p68 n LEU 75 CO -0.10 -2.28 -0.27 1.56 -1.51 0.00 0.00 177.39 174.79 1p68 h GLN 76 N 11.08 0.38 0.00 3.23 1.08 -1.67 -3.40 115.11 125.81 1p68 h GLN 76 Ca 0.01 -0.65 -0.02 0.00 -1.45 0.00 0.00 58.65 56.54 1p68 h GLN 76 Cb 1.04 0.24 -0.00 0.00 -0.05 0.00 0.00 27.48 28.71 1p68 h GLN 76 CO 1.18 1.29 -0.24 0.78 -0.95 0.00 0.00 178.83 180.88 1p68 h GLY 77 N 0.97 0.00 0.00 3.46 0.00 -1.77 -3.50 103.07 102.22 1p68 h GLY 77 Ca -0.24 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.09 1p68 h GLY 77 CO 0.21 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.36 1p68 n GLY 78 N 1.69 1.12 0.64 4.60 0.00 -1.26 -5.00 105.19 106.98 1p68 n GLY 78 Ca -0.06 0.51 0.47 0.00 0.00 0.00 0.00 46.02 46.94 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 0.00 0.01 -1.34 1.61 1.57 -1.90 0.34 116.57 116.85 1p68 h LYS 79 Ca 0.00 -0.00 0.42 0.00 -1.87 0.00 0.00 60.65 59.20 1p68 h LYS 79 Cb 0.00 -0.00 -0.11 0.00 0.08 0.00 0.00 32.23 32.19 1p68 h LYS 79 CO 0.00 0.00 0.88 1.25 -0.57 0.00 0.00 179.45 181.02 1p68 h HIS 80 N 0.01 0.45 0.00 -1.35 2.76 -1.97 1.36 115.15 116.41 1p68 h HIS 80 Ca 0.82 0.02 0.00 0.00 -2.20 0.00 0.00 60.37 59.01 1p68 h HIS 80 Cb 3.24 -0.11 0.00 0.00 1.55 0.00 0.00 27.41 32.08 1p68 h HIS 80 CO -0.00 -0.14 0.00 2.41 -1.30 0.00 0.00 177.93 178.90 1p68 n THR 81 N -4.58 0.00 -0.34 6.26 -1.04 0.11 -3.00 114.28 111.69 1p68 n THR 81 Ca 0.36 0.79 0.20 0.00 -2.04 0.00 0.00 64.05 63.36 1p68 n THR 81 Cb 1.41 -1.58 0.44 0.00 -1.82 0.00 0.00 70.33 68.78 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 0.52 -0.94 12.58 2.07 -1.54 0.45 116.25 129.40 1p68 h VAL 82 Ca 0.00 -0.17 0.19 0.00 0.82 0.00 0.00 66.70 67.54 1p68 h VAL 82 Cb 0.00 -0.02 -0.11 0.00 -1.52 0.00 0.00 31.29 29.65 1p68 h VAL 82 CO 0.00 0.09 0.52 -0.74 0.02 0.00 0.00 177.57 177.46 1p68 h HIS 83 N 0.50 0.90 0.00 1.57 2.76 0.17 3.73 115.15 124.78 1p68 h HIS 83 Ca 0.63 0.04 -0.14 0.00 -2.20 0.00 0.00 60.37 58.70 1p68 h HIS 83 Cb 1.37 -0.25 -0.02 0.00 1.55 0.00 0.00 27.41 30.05 1p68 h HIS 83 CO -0.00 0.16 -0.66 1.25 -1.30 0.00 0.00 177.93 177.37 1p68 h HIS 84 N 0.64 0.00 0.07 5.26 2.76 -0.03 -1.33 115.15 122.52 1p68 h HIS 84 Ca 0.54 0.00 -0.29 0.00 -2.20 0.00 0.00 60.37 58.42 1p68 h HIS 84 Cb 0.87 0.00 -0.02 0.00 1.55 0.00 0.00 27.41 29.81 1p68 h HIS 84 CO -0.06 0.66 -1.53 -0.84 -1.30 0.00 0.00 177.93 174.86 1p68 h ILE 85 N 0.00 1.12 -0.02 6.26 3.07 0.11 -3.00 117.51 125.05 1p68 h ILE 85 Ca -0.01 -2.84 -0.12 0.00 1.55 0.00 0.00 64.86 63.45 1p68 h ILE 85 Cb 1.32 2.66 0.01 0.00 -0.27 0.00 0.00 36.82 40.54 1p68 h ILE 85 CO 0.09 0.76 -0.45 1.05 -1.05 0.00 0.00 178.15 178.55 1p68 h GLU 86 N 0.04 0.34 -0.04 0.16 4.11 0.67 1.04 114.58 120.89 1p68 h GLU 86 Ca -0.23 -0.34 0.01 0.00 0.07 0.00 0.00 59.36 58.87 1p68 h GLU 86 Cb 1.98 0.09 -0.00 0.00 0.50 0.00 0.00 28.75 31.31 1p68 h GLU 86 CO 0.13 1.02 0.03 1.96 0.07 0.00 0.00 179.01 182.21 1p68 h GLN 87 N -0.21 0.00 0.00 1.06 7.50 -1.39 0.85 115.11 122.92 1p68 h GLN 87 Ca -0.05 0.00 0.00 0.00 0.50 0.00 0.00 58.65 59.10 1p68 h GLN 87 Cb 1.16 0.00 0.00 0.00 0.05 0.00 0.00 27.48 28.69 1p68 h GLN 87 CO 0.09 0.00 -0.09 -0.91 -1.50 0.00 0.00 178.83 176.41 1p68 h ASN 88 N 0.00 0.00 -0.72 1.46 2.35 -1.39 -3.12 115.58 114.15 1p68 h ASN 88 Ca 0.02 0.00 0.09 0.00 -0.55 0.00 0.00 56.30 55.86 1p68 h ASN 88 Cb 0.07 0.00 -0.07 0.00 0.05 0.00 0.00 38.32 38.37 1p68 h ASN 88 CO -0.00 0.37 0.37 0.40 -1.65 0.00 0.00 177.43 176.92 1p68 h ILE 89 N -0.64 0.87 0.00 2.81 2.04 0.12 0.57 117.51 123.28 1p68 h ILE 89 Ca 0.00 -0.22 -0.03 0.00 1.00 0.00 0.00 64.86 65.61 1p68 h ILE 89 Cb 0.09 0.18 -0.00 0.00 -0.74 0.00 0.00 36.82 36.35 1p68 h ILE 89 CO 0.00 0.12 -0.16 0.11 0.00 0.00 0.00 178.15 178.22 1p68 h LYS 90 N 0.64 0.00 -0.00 2.37 1.79 0.58 0.47 116.57 122.41 1p68 h LYS 90 Ca 0.35 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.82 1p68 h LYS 90 Cb 0.34 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.99 1p68 h LYS 90 CO -0.25 0.16 -0.35 0.39 -1.08 0.00 0.00 179.45 178.31 1p68 n GLU 91 N -4.25 0.54 -0.04 3.15 4.71 0.27 -3.89 120.64 121.13 1p68 n GLU 91 Ca -0.02 -0.32 -0.16 0.00 -0.01 0.00 0.00 57.16 56.65 1p68 n GLU 91 Cb 0.23 -1.49 -0.07 0.00 -1.01 0.00 0.00 31.44 29.09 1p68 n GLU 91 CO 0.00 0.00 0.00 0.82 0.09 0.00 0.00 177.13 178.04 1p68 h ILE 92 N 0.78 1.33 -0.12 -3.67 5.03 0.23 -2.90 117.51 118.19 1p68 h ILE 92 Ca 0.00 -1.82 0.03 0.00 -0.12 0.00 0.00 64.86 62.95 1p68 h ILE 92 Cb 0.51 2.04 -0.00 0.00 -3.03 0.00 0.00 36.82 36.33 1p68 h ILE 92 CO 0.00 0.56 0.10 2.19 -0.68 0.00 0.00 178.15 180.32 1p68 h PHE 93 N 0.31 0.00 0.55 1.37 -0.00 -1.64 -1.16 116.94 116.36 1p68 h PHE 93 Ca -0.03 0.00 -0.03 0.00 -0.00 0.00 0.00 57.97 57.91 1p68 h PHE 93 Cb 1.19 0.00 0.01 0.00 -0.00 0.00 0.00 35.95 37.15 1p68 h PHE 93 CO 0.10 0.00 -0.26 1.25 -0.00 0.00 0.00 178.31 179.40 1p68 h HIS 94 N 0.00 -0.68 0.00 6.09 2.76 -1.69 1.15 115.15 122.78 1p68 h HIS 94 Ca 0.06 -0.02 0.00 0.00 -2.20 0.00 0.00 60.37 58.21 1p68 h HIS 94 Cb 0.26 0.23 0.00 0.00 1.55 0.00 0.00 27.41 29.45 1p68 h HIS 94 CO 0.00 -0.42 0.00 0.72 -1.30 0.00 0.00 177.93 176.93 1p68 n HIS 95 N -4.18 0.08 -0.08 5.26 8.25 -1.09 0.01 115.22 123.47 1p68 n HIS 95 Ca -0.09 0.04 -0.11 0.00 -0.26 0.00 0.00 57.72 57.29 1p68 n HIS 95 Cb 0.29 -0.56 -0.06 0.00 1.12 0.00 0.00 29.99 30.78 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 0.00 2.41 3.38 -0.65 -3.13 115.31 117.32 1p68 h LEU 96 Ca 0.00 -0.25 0.00 0.00 0.09 0.00 0.00 57.88 57.72 1p68 h LEU 96 Cb 0.11 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.86 1p68 h LEU 96 CO 0.00 1.03 0.00 1.21 0.09 0.00 0.00 178.44 180.77 1p68 n GLU 97 N -4.56 0.14 0.03 1.13 4.07 0.39 -2.29 120.64 119.54 1p68 n GLU 97 Ca -0.16 0.14 0.01 0.00 -0.06 0.00 0.00 57.16 57.09 1p68 n GLU 97 Cb 0.41 -1.50 -0.08 0.00 -0.06 0.00 0.00 31.44 30.21 1p68 n GLU 97 CO 0.00 0.00 0.00 0.39 -0.06 0.00 0.00 177.13 177.46 1p68 n GLU 98 N -1.39 0.62 0.05 5.31 -0.58 0.10 -3.29 120.64 121.47 1p68 n GLU 98 Ca 0.07 0.19 -0.12 0.00 -0.42 0.00 0.00 57.16 56.87 1p68 n GLU 98 Cb 0.19 -1.79 -0.09 0.00 -0.57 0.00 0.00 31.44 29.19 1p68 n GLU 98 CO 0.00 0.00 0.00 1.25 -0.48 0.00 0.00 177.13 177.90 1p68 h LEU 99 N 0.00 -0.16 -1.14 -4.62 5.85 -1.40 -0.37 115.31 113.48 1p68 h LEU 99 Ca -0.16 -0.36 -0.08 0.00 0.84 0.00 0.00 57.88 58.12 1p68 h LEU 99 Cb 1.54 0.04 -0.01 0.00 0.37 0.00 0.00 40.66 42.60 1p68 h LEU 99 CO 0.04 0.33 -0.39 0.58 -0.34 0.00 0.00 178.44 178.66 1p68 h VAL 100 N -0.70 1.08 0.09 1.05 2.07 -1.74 -3.06 116.25 115.03 1p68 h VAL 100 Ca -0.02 -1.42 -0.28 0.00 0.82 0.00 0.00 66.70 65.80 1p68 h VAL 100 Cb 0.51 1.81 0.02 0.00 -1.52 0.00 0.00 31.29 32.11 1p68 h VAL 100 CO 0.03 0.38 -1.17 0.45 0.02 0.00 0.00 177.57 177.28 1p68 h HIS 101 N 0.00 0.89 0.00 1.57 3.86 -1.57 -3.47 115.15 116.42 1p68 h HIS 101 Ca -0.00 -0.55 0.00 0.00 -1.16 0.00 0.00 60.37 58.66 1p68 h HIS 101 Cb 0.78 -0.08 0.00 0.00 1.06 0.00 0.00 27.41 29.17 1p68 h HIS 101 CO 0.00 1.39 0.00 2.89 0.86 0.00 0.00 177.93 183.07