#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1p68 n TYR 2 N 0.00 2.82 -0.00 3.17 4.01 -1.26 -4.38 117.16 121.52 1p68 n TYR 2 Ca 0.00 -2.42 -0.00 0.00 -0.16 0.00 0.00 57.90 55.32 1p68 n TYR 2 Cb 0.00 -1.22 -0.00 0.00 -0.31 0.00 0.00 39.34 37.80 1p68 n TYR 2 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1p68 n GLY 3 N -0.21 -0.02 0.24 2.72 0.00 -1.26 -4.28 105.19 102.38 1p68 n GLY 3 Ca 0.51 -0.01 0.17 0.00 0.00 0.00 0.00 46.02 46.69 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 -1.96 -1.64 116.57 115.85 1p68 h LYS 4 Ca -0.01 0.00 0.10 0.00 -0.85 0.00 0.00 60.65 59.90 1p68 h LYS 4 Cb 0.60 0.00 -0.01 0.00 -0.60 0.00 0.00 32.23 32.22 1p68 h LYS 4 CO 0.00 0.00 0.52 1.25 -3.45 0.00 0.00 179.45 177.77 1p68 h LEU 5 N 0.00 0.00 -0.90 5.20 7.12 -1.90 0.50 115.31 125.32 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 0.14 0.00 -0.05 0.00 -0.53 0.00 0.00 40.66 40.22 1p68 h LEU 5 CO 0.00 0.00 0.59 -0.55 -0.13 0.00 0.00 178.44 178.35 1p68 h ASN 6 N 0.00 1.01 -1.13 1.25 -1.07 -1.65 -1.09 115.58 112.89 1p68 h ASN 6 Ca 0.17 -0.02 0.32 0.00 0.07 0.00 0.00 56.30 56.84 1p68 h ASN 6 Cb 1.21 -0.25 -0.07 0.00 -2.07 0.00 0.00 38.32 37.14 1p68 h ASN 6 CO -0.00 0.72 0.78 -2.24 0.07 0.00 0.00 177.43 176.76 1p68 h ASP 7 N 1.19 0.17 0.62 6.14 3.04 -0.22 0.95 116.42 128.30 1p68 h ASP 7 Ca 0.34 0.04 -0.27 0.00 -3.24 0.00 0.00 57.03 53.89 1p68 h ASP 7 Cb -0.10 0.01 -0.04 0.00 -1.04 0.00 0.00 39.33 38.16 1p68 h ASP 7 CO -0.09 0.02 -1.52 0.25 -2.04 0.00 0.00 179.24 175.86 1p68 h LEU 8 N 0.15 0.02 -0.78 0.15 7.12 -1.35 -3.34 115.31 117.27 1p68 h LEU 8 Ca 0.58 -0.03 -0.12 0.00 0.13 0.00 0.00 57.88 58.44 1p68 h LEU 8 Cb 1.99 -0.01 -0.01 0.00 -0.53 0.00 0.00 40.66 42.10 1p68 h LEU 8 CO -0.13 1.02 -0.37 0.25 -0.13 0.00 0.00 178.44 179.08 1p68 h LEU 9 N 0.00 0.51 -0.81 2.25 6.46 0.16 -3.07 115.31 120.81 1p68 h LEU 9 Ca -0.21 -0.21 0.13 0.00 -0.12 0.00 0.00 57.88 57.46 1p68 h LEU 9 Cb 1.95 -0.14 -0.09 0.00 -0.73 0.00 0.00 40.66 41.65 1p68 h LEU 9 CO 0.09 0.83 0.41 -0.33 -0.62 0.00 0.00 178.44 178.83 1p68 h GLU 10 N 0.41 0.60 -0.95 1.25 5.08 -0.30 -1.03 114.58 119.64 1p68 h GLU 10 Ca 0.04 -0.04 0.23 0.00 -1.00 0.00 0.00 59.36 58.60 1p68 h GLU 10 Cb 0.84 -0.13 -0.12 0.00 0.50 0.00 0.00 28.75 29.83 1p68 h GLU 10 CO 0.07 0.40 0.50 0.22 -1.00 0.00 0.00 179.01 179.19 1p68 h ASP 11 N 0.62 0.52 0.66 1.42 3.58 -1.70 -1.29 116.42 120.22 1p68 h ASP 11 Ca 0.43 0.14 -0.03 0.00 0.42 0.00 0.00 57.03 57.99 1p68 h ASP 11 Cb 0.56 0.08 -0.01 0.00 1.72 0.00 0.00 39.33 41.68 1p68 h ASP 11 CO -0.33 0.06 -0.44 0.25 -2.88 0.00 0.00 179.24 175.89 1p68 h LEU 12 N 0.50 -1.13 -1.20 2.28 6.46 -1.33 0.76 115.31 121.64 1p68 h LEU 12 Ca 0.60 0.07 0.20 0.00 -0.12 0.00 0.00 57.88 58.63 1p68 h LEU 12 Cb 1.13 0.34 -0.09 0.00 -0.73 0.00 0.00 40.66 41.31 1p68 h LEU 12 CO -0.50 -0.66 0.62 -0.61 -0.62 0.00 0.00 178.44 176.67 1p68 h GLN 13 N -1.04 0.60 0.00 1.25 -0.00 -1.34 0.56 115.11 115.15 1p68 h GLN 13 Ca -0.09 -0.04 -0.14 0.00 -0.00 0.00 0.00 58.65 58.39 1p68 h GLN 13 Cb 0.85 -0.14 -0.02 0.00 0.00 0.00 0.00 27.48 28.17 1p68 h GLN 13 CO 0.07 0.40 -0.66 1.49 0.00 0.00 0.00 178.83 180.12 1p68 h GLU 14 N 0.62 0.00 -0.05 1.69 4.81 -0.88 -2.99 114.58 117.78 1p68 h GLU 14 Ca 0.55 0.00 -0.09 0.00 -0.13 0.00 0.00 59.36 59.69 1p68 h GLU 14 Cb 1.04 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.41 1p68 h GLU 14 CO -0.31 0.66 -0.39 -0.24 -0.73 0.00 0.00 179.01 178.01 1p68 h VAL 15 N 0.00 1.29 -0.72 0.32 3.04 0.58 -2.58 116.25 118.18 1p68 h VAL 15 Ca -0.01 -1.40 -0.00 0.00 -1.01 0.00 0.00 66.70 64.28 1p68 h VAL 15 Cb 1.29 1.69 -0.04 0.00 -2.01 0.00 0.00 31.29 32.23 1p68 h VAL 15 CO 0.09 0.41 0.45 -0.07 -1.01 0.00 0.00 177.57 177.43 1p68 h LEU 16 N 0.09 0.85 -0.98 3.16 -0.00 -0.93 -2.35 115.31 115.15 1p68 h LEU 16 Ca 0.01 -0.04 0.35 0.00 -0.00 0.00 0.00 57.88 58.20 1p68 h LEU 16 Cb 0.73 -0.21 -0.17 0.00 -0.00 0.00 0.00 40.66 41.01 1p68 h LEU 16 CO 0.05 0.64 0.40 0.50 -0.00 0.00 0.00 178.44 180.04 1p68 h LYS 17 N 0.99 0.10 -0.20 1.13 3.64 -1.53 1.22 116.57 121.92 1p68 h LYS 17 Ca 0.26 -0.01 -0.11 0.00 -1.27 0.00 0.00 60.65 59.52 1p68 h LYS 17 Cb -0.06 -0.02 -0.00 0.00 -0.41 0.00 0.00 32.23 31.73 1p68 h LYS 17 CO -0.05 0.06 -0.32 -0.91 -2.27 0.00 0.00 179.45 175.97 1p68 h ASN 18 N 0.10 0.62 -0.79 4.20 2.35 -1.58 -3.20 115.58 117.27 1p68 h ASN 18 Ca 0.74 -0.53 0.16 0.00 -0.55 0.00 0.00 56.30 56.12 1p68 h ASN 18 Cb 1.77 -0.18 -0.10 0.00 0.05 0.00 0.00 38.32 39.86 1p68 h ASN 18 CO -0.75 1.03 0.32 0.25 -1.65 0.00 0.00 177.43 176.62 1p68 h LEU 19 N 0.23 0.28 -1.87 1.61 6.46 0.15 -0.19 115.31 121.98 1p68 h LEU 19 Ca 0.02 0.12 0.30 0.00 -0.12 0.00 0.00 57.88 58.20 1p68 h LEU 19 Cb 0.90 0.11 -0.05 0.00 -0.73 0.00 0.00 40.66 40.88 1p68 h LEU 19 CO 0.07 0.07 0.75 0.45 -0.62 0.00 0.00 178.44 179.16 1p68 h HIS 20 N 0.43 0.13 -0.00 1.25 3.86 -1.08 0.99 115.15 120.73 1p68 h HIS 20 Ca 0.45 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.67 1p68 h HIS 20 Cb 0.74 -0.04 0.00 0.00 1.06 0.00 0.00 27.41 29.17 1p68 h HIS 20 CO -0.17 0.02 -0.70 1.63 0.86 0.00 0.00 177.93 179.57 1p68 n LYS 21 N -4.30 0.03 0.00 2.45 4.76 -0.10 -3.58 118.16 117.42 1p68 n LYS 21 Ca 0.23 -0.02 0.00 0.00 -2.87 0.00 0.00 58.31 55.65 1p68 n LYS 21 Cb 1.07 -1.50 0.00 0.00 -1.84 0.00 0.00 35.03 32.76 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 -1.47 0.94 -0.02 4.39 4.13 0.63 -4.43 115.26 119.43 1p68 n ASN 22 Ca 0.05 -1.26 -0.09 0.00 1.68 0.00 0.00 54.58 54.96 1p68 n ASN 22 Cb 0.33 0.00 -0.08 0.00 -1.54 0.00 0.00 39.78 38.50 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 -0.08 0.00 3.10 5.08 0.66 -2.82 115.95 121.90 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 0.35 0.03 0.00 0.00 -3.00 0.00 0.00 29.16 26.54 1p68 h TRP 23 CO 0.00 0.46 0.00 1.58 -1.28 0.00 0.00 178.44 179.20 1p68 n HIS 24 N -4.77 0.00 0.00 0.12 -0.00 -1.25 -3.38 115.22 105.94 1p68 n HIS 24 Ca -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.65 1p68 n HIS 24 Cb 0.28 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.27 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 1.38 0.00 1.57 0.00 -1.26 -4.96 105.19 101.92 1p68 n GLY 25 Ca 0.00 -0.98 0.00 0.00 0.00 0.00 0.00 46.02 45.04 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 5.21 0.01 -0.02 0.00 -1.23 -4.47 105.19 104.68 1p68 n GLY 26 Ca 0.00 -1.57 0.11 0.00 0.00 0.00 0.00 46.02 44.56 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 0.07 0.04 1.61 4.81 -1.25 -4.15 118.16 119.29 1p68 n LYS 27 Ca 0.00 -0.00 -0.07 0.00 -0.87 0.00 0.00 58.31 57.37 1p68 n LYS 27 Cb 0.00 -1.52 -0.05 0.00 0.02 0.00 0.00 35.03 33.48 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 -0.75 1.11 3.14 2.03 -1.96 1.46 116.42 121.45 1p68 h ASP 28 Ca 0.00 0.08 -0.09 0.00 -0.73 0.00 0.00 57.03 56.30 1p68 h ASP 28 Cb 0.56 0.28 -0.01 0.00 -0.83 0.00 0.00 39.33 39.32 1p68 h ASP 28 CO 0.00 -0.25 -0.41 0.78 -1.03 0.00 0.00 179.24 178.33 1p68 h ASN 29 N -0.32 0.00 0.71 4.15 2.35 -1.93 -3.00 115.58 117.53 1p68 h ASN 29 Ca 0.00 0.00 -0.12 0.00 -0.55 0.00 0.00 56.30 55.63 1p68 h ASN 29 Cb 0.34 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.69 1p68 h ASN 29 CO -0.15 0.41 -0.59 0.25 -1.65 0.00 0.00 177.43 175.69 1p68 h LEU 30 N 0.00 0.00 -0.54 1.61 7.12 -1.63 -3.22 115.31 118.64 1p68 h LEU 30 Ca -0.00 0.00 0.11 0.00 0.13 0.00 0.00 57.88 58.11 1p68 h LEU 30 Cb 1.07 0.00 -0.11 0.00 -0.53 0.00 0.00 40.66 41.09 1p68 h LEU 30 CO 0.05 0.59 -0.23 -0.74 -0.13 0.00 0.00 178.44 177.99 1p68 h HIS 31 N 0.00 -0.57 0.00 1.25 2.76 0.22 1.54 115.15 120.34 1p68 h HIS 31 Ca -0.01 0.06 -0.01 0.00 -2.20 0.00 0.00 60.37 58.21 1p68 h HIS 31 Cb 1.11 0.33 -0.00 0.00 1.55 0.00 0.00 27.41 30.40 1p68 h HIS 31 CO 0.00 -0.31 -0.06 0.22 -1.30 0.00 0.00 177.93 176.47 1p68 h ASP 32 N -0.10 0.00 0.00 3.26 1.82 -1.71 0.26 116.42 119.95 1p68 h ASP 32 Ca 0.25 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.89 1p68 h ASP 32 Cb 0.49 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.50 1p68 h ASP 32 CO -0.61 0.06 -0.23 0.58 -1.61 0.00 0.00 179.24 177.44 1p68 h VAL 33 N 0.00 0.00 -0.03 2.25 2.07 0.52 -3.31 116.25 117.74 1p68 h VAL 33 Ca -0.00 -0.78 0.01 0.00 0.82 0.00 0.00 66.70 66.75 1p68 h VAL 33 Cb 0.30 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 30.07 1p68 h VAL 33 CO 0.01 0.00 0.04 -0.78 0.02 0.00 0.00 177.57 176.85 1p68 h ASP 34 N -0.78 0.00 -0.97 0.57 3.58 0.17 0.22 116.42 119.22 1p68 h ASP 34 Ca 0.00 0.00 0.08 0.00 0.42 0.00 0.00 57.03 57.53 1p68 h ASP 34 Cb 0.23 0.00 -0.07 0.00 1.72 0.00 0.00 39.33 41.21 1p68 h ASP 34 CO 0.00 0.00 0.62 0.78 -2.88 0.00 0.00 179.24 177.76 1p68 h ASN 35 N 0.00 0.95 -0.28 2.28 -0.26 -0.61 0.51 115.58 118.17 1p68 h ASN 35 Ca 0.01 0.02 -0.03 0.00 -0.56 0.00 0.00 56.30 55.74 1p68 h ASN 35 Cb 0.09 -0.18 -0.01 0.00 -1.06 0.00 0.00 38.32 37.16 1p68 h ASN 35 CO -0.00 0.57 0.05 0.45 -1.06 0.00 0.00 177.43 177.44 1p68 h HIS 36 N 1.06 0.50 0.01 1.19 3.86 -0.66 -1.01 115.15 120.10 1p68 h HIS 36 Ca 0.44 -0.07 -0.00 0.00 -1.16 0.00 0.00 60.37 59.58 1p68 h HIS 36 Cb 0.30 -0.14 -0.00 0.00 1.06 0.00 0.00 27.41 28.63 1p68 h HIS 36 CO -0.00 0.56 -0.02 1.25 0.86 0.00 0.00 177.93 180.59 1p68 h LEU 37 N 0.29 -0.05 -0.89 2.43 7.12 -0.27 -2.15 115.31 121.80 1p68 h LEU 37 Ca 0.09 0.00 0.23 0.00 0.13 0.00 0.00 57.88 58.33 1p68 h LEU 37 Cb 0.33 0.02 -0.13 0.00 -0.53 0.00 0.00 40.66 40.34 1p68 h LEU 37 CO 0.01 -0.02 0.32 1.56 -0.13 0.00 0.00 178.44 180.17 1p68 h GLN 38 N -0.03 0.28 -0.31 1.25 4.20 -0.19 1.23 115.11 121.54 1p68 h GLN 38 Ca -0.00 -0.02 0.09 0.00 0.06 0.00 0.00 58.65 58.78 1p68 h GLN 38 Cb 0.03 -0.06 -0.01 0.00 0.30 0.00 0.00 27.48 27.73 1p68 h GLN 38 CO -0.00 0.18 0.32 -0.91 -0.67 0.00 0.00 178.83 177.75 1p68 h ASN 39 N 0.29 0.00 0.22 1.46 4.21 -0.86 -1.91 115.58 118.99 1p68 h ASN 39 Ca 0.56 0.00 -0.01 0.00 1.21 0.00 0.00 56.30 58.06 1p68 h ASN 39 Cb 1.12 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 38.32 1p68 h ASN 39 CO -0.60 0.00 -0.10 0.58 -1.29 0.00 0.00 177.43 176.02 1p68 h VAL 40 N 0.00 0.39 -1.24 2.81 2.07 0.22 -2.97 116.25 117.53 1p68 h VAL 40 Ca 0.15 -0.96 0.38 0.00 0.82 0.00 0.00 66.70 67.09 1p68 h VAL 40 Cb 0.78 0.67 -0.11 0.00 -1.52 0.00 0.00 31.29 31.12 1p68 h VAL 40 CO -0.00 0.11 0.80 -0.29 0.02 0.00 0.00 177.57 178.21 1p68 h ILE 41 N -1.01 0.26 -0.00 4.57 6.09 -1.06 1.49 117.51 127.84 1p68 h ILE 41 Ca -0.03 -0.06 -0.17 0.00 -1.37 0.00 0.00 64.86 63.23 1p68 h ILE 41 Cb 0.40 0.07 -0.02 0.00 0.47 0.00 0.00 36.82 37.74 1p68 h ILE 41 CO 0.05 0.03 -0.79 1.05 -3.07 0.00 0.00 178.15 175.42 1p68 h GLU 42 N 0.18 0.02 0.00 2.19 4.11 -1.54 0.58 114.58 120.12 1p68 h GLU 42 Ca 0.74 -0.02 -0.18 0.00 0.07 0.00 0.00 59.36 59.96 1p68 h GLU 42 Cb 2.25 0.01 -0.03 0.00 0.50 0.00 0.00 28.75 31.47 1p68 h GLU 42 CO -0.35 0.80 -1.07 -0.44 0.07 0.00 0.00 179.01 178.01 1p68 h ASP 43 N 0.01 0.00 0.03 3.06 3.32 0.18 -2.70 116.42 120.31 1p68 h ASP 43 Ca -0.01 0.00 -0.19 0.00 0.02 0.00 0.00 57.03 56.84 1p68 h ASP 43 Cb 1.39 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.92 1p68 h ASP 43 CO 0.10 0.76 -1.04 0.40 -1.72 0.00 0.00 179.24 177.74 1p68 h ILE 44 N 0.00 1.12 0.00 0.35 1.08 0.90 -2.44 117.51 118.52 1p68 h ILE 44 Ca -0.09 -2.26 -0.06 0.00 -0.39 0.00 0.00 64.86 62.05 1p68 h ILE 44 Cb 1.66 2.58 -0.01 0.00 -3.07 0.00 0.00 36.82 37.98 1p68 h ILE 44 CO 0.08 0.47 -0.31 1.12 -0.69 0.00 0.00 178.15 178.83 1p68 h HIS 45 N -0.83 0.00 0.14 1.37 2.07 0.01 0.14 115.15 118.05 1p68 h HIS 45 Ca -0.27 0.00 -0.32 0.00 -2.85 0.00 0.00 60.37 56.94 1p68 h HIS 45 Cb 1.35 0.00 -0.00 0.00 2.57 0.00 0.00 27.41 31.33 1p68 h HIS 45 CO 0.14 0.31 -1.62 0.22 -3.07 0.00 0.00 177.93 173.90 1p68 h ASP 46 N 0.00 0.47 0.99 3.10 1.82 -1.62 -3.34 116.42 117.84 1p68 h ASP 46 Ca -0.00 -0.89 -0.05 0.00 -0.39 0.00 0.00 57.03 55.70 1p68 h ASP 46 Cb 0.68 -0.15 -0.01 0.00 0.68 0.00 0.00 39.33 40.53 1p68 h ASP 46 CO 0.04 1.72 -0.23 -0.26 -1.61 0.00 0.00 179.24 178.90 1p68 h PHE 47 N -0.11 0.00 -0.79 0.28 -1.00 -1.38 -3.05 116.94 110.89 1p68 h PHE 47 Ca -0.34 0.00 0.15 0.00 2.81 0.00 0.00 57.97 60.60 1p68 h PHE 47 Cb 1.92 0.00 -0.05 0.00 3.61 0.00 0.00 35.95 41.43 1p68 h PHE 47 CO 0.11 0.23 0.52 1.98 -1.61 0.00 0.00 178.31 179.54 1p68 h MET 48 N 0.00 0.43 0.00 1.51 4.05 -0.82 0.23 114.93 120.32 1p68 h MET 48 Ca -0.00 -0.03 -0.04 0.00 -0.28 0.00 0.00 59.70 59.36 1p68 h MET 48 Cb 0.78 -0.10 -0.01 0.00 -0.80 0.00 0.00 31.60 31.48 1p68 h MET 48 CO 0.03 0.28 -0.17 1.96 0.23 0.00 0.00 176.91 179.24 1p68 h GLN 49 N 0.44 0.00 0.00 0.39 4.20 -1.71 -3.39 115.11 115.04 1p68 h GLN 49 Ca 0.39 0.00 0.00 0.00 0.06 0.00 0.00 58.65 59.10 1p68 h GLN 49 Cb 0.88 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.66 1p68 h GLN 49 CO -0.13 0.17 0.00 0.41 -0.67 0.00 0.00 178.83 178.61 1p68 n GLY 50 N 0.43 0.41 0.46 3.46 0.00 0.76 -4.97 105.19 105.73 1p68 n GLY 50 Ca 0.01 0.00 0.26 0.00 0.00 0.00 0.00 46.02 46.29 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 0.00 -0.02 0.00 -1.58 -3.39 103.07 98.08 1p68 h GLY 51 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1p68 h GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.15 1p68 n GLY 52 N -1.61 0.00 0.27 4.60 0.00 -1.20 -4.92 105.19 102.33 1p68 n GLY 52 Ca 0.16 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.27 1p68 n GLY 52 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 1p68 h SER 53 N 0.00 0.00 -1.64 1.61 0.87 -1.67 -2.50 113.55 110.22 1p68 h SER 53 Ca 0.00 0.00 -0.76 0.00 -1.23 0.00 0.00 61.79 59.80 1p68 h SER 53 Cb 0.00 0.00 -0.17 0.00 -0.44 0.00 0.00 62.40 61.79 1p68 h SER 53 CO 0.00 0.00 1.81 0.61 -0.53 0.00 0.00 176.83 178.72 1p68 n GLY 54 N -1.53 4.53 0.00 5.77 0.00 -1.26 -3.84 105.19 108.86 1p68 n GLY 54 Ca -0.02 -2.12 0.00 0.00 0.00 0.00 0.00 46.02 43.88 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 2.94 0.54 0.12 -0.02 0.00 -1.23 -5.01 105.19 102.53 1p68 n GLY 55 Ca 0.38 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 46.19 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 0.12 0.00 1.61 5.09 -1.55 -3.36 116.57 118.49 1p68 h LYS 56 Ca 0.00 -0.21 0.00 0.00 0.09 0.00 0.00 60.65 60.53 1p68 h LYS 56 Cb 0.00 0.08 0.00 0.00 0.10 0.00 0.00 32.23 32.41 1p68 h LYS 56 CO 0.00 1.10 0.00 -0.11 -2.09 0.00 0.00 179.45 178.35 1p68 n LEU 57 N -4.08 0.10 -0.09 7.07 7.94 -1.25 0.14 117.00 126.83 1p68 n LEU 57 Ca -0.29 0.54 -0.17 0.00 -1.11 0.00 0.00 56.01 54.98 1p68 n LEU 57 Cb 0.82 -0.55 -0.11 0.00 0.53 0.00 0.00 43.42 44.11 1p68 n LEU 57 CO 0.31 -0.53 -0.16 0.06 -1.11 0.00 0.00 177.39 175.96 1p68 h GLN 58 N 0.00 0.00 0.01 1.96 -0.00 -1.88 -2.80 115.11 112.40 1p68 h GLN 58 Ca 0.00 0.00 -0.27 0.00 -0.00 0.00 0.00 58.65 58.38 1p68 h GLN 58 Cb 0.05 0.00 -0.04 0.00 -0.00 0.00 0.00 27.48 27.49 1p68 h GLN 58 CO 0.00 0.90 -1.51 1.49 -0.00 0.00 0.00 178.83 179.71 1p68 h GLU 59 N -1.00 0.03 0.00 0.06 4.57 -1.63 -3.33 114.58 113.27 1p68 h GLU 59 Ca -0.19 -0.05 -0.16 0.00 -1.18 0.00 0.00 59.36 57.78 1p68 h GLU 59 Cb 1.09 0.02 -0.02 0.00 -0.16 0.00 0.00 28.75 29.68 1p68 h GLU 59 CO -0.11 0.71 -0.78 1.98 -1.18 0.00 0.00 179.01 179.62 1p68 h MET 60 N 0.01 0.00 -0.64 1.92 4.05 0.98 -3.24 114.93 118.00 1p68 h MET 60 Ca -0.21 0.00 0.07 0.00 -0.28 0.00 0.00 59.70 59.28 1p68 h MET 60 Cb 1.95 0.00 -0.06 0.00 -0.80 0.00 0.00 31.60 32.69 1p68 h MET 60 CO 0.10 0.78 0.32 1.98 0.23 0.00 0.00 176.91 180.32 1p68 h MET 61 N 0.00 0.55 0.00 0.39 1.85 -1.57 0.20 114.93 116.36 1p68 h MET 61 Ca -0.01 -0.03 0.00 0.00 -0.61 0.00 0.00 59.70 59.05 1p68 h MET 61 Cb 1.42 -0.12 0.00 0.00 0.43 0.00 0.00 31.60 33.33 1p68 h MET 61 CO 0.10 0.37 0.00 1.17 -0.40 0.00 0.00 176.91 178.15 1p68 n LYS 62 N -4.87 0.11 0.11 0.39 4.81 -1.22 -1.96 118.16 115.52 1p68 n LYS 62 Ca 0.08 0.43 0.03 0.00 -0.87 0.00 0.00 58.31 57.98 1p68 n LYS 62 Cb 0.21 -1.74 0.00 0.00 0.02 0.00 0.00 35.03 33.52 1p68 n LYS 62 CO 0.00 0.00 0.00 1.49 1.17 0.00 0.00 177.40 180.06 1p68 h GLU 63 N 0.00 0.00 0.09 1.64 4.81 -0.70 -2.08 114.58 118.34 1p68 h GLU 63 Ca 0.00 0.00 -0.32 0.00 -0.13 0.00 0.00 59.36 58.91 1p68 h GLU 63 Cb 0.22 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.58 1p68 h GLU 63 CO 0.00 0.40 -1.68 0.27 -0.73 0.00 0.00 179.01 177.27 1p68 h PHE 64 N 0.00 0.35 0.02 0.92 -5.15 -1.23 -3.34 116.94 108.51 1p68 h PHE 64 Ca -0.05 -0.25 -0.21 0.00 -0.20 0.00 0.00 57.97 57.26 1p68 h PHE 64 Cb 1.40 -0.01 -0.02 0.00 0.22 0.00 0.00 35.95 37.54 1p68 h PHE 64 CO 0.00 1.39 -1.00 -0.56 -2.00 0.00 0.00 178.31 176.14 1p68 h GLN 65 N 0.05 0.06 -0.55 6.09 3.07 -1.62 -3.25 115.11 118.96 1p68 h GLN 65 Ca -0.29 -0.09 0.03 0.00 0.09 0.00 0.00 58.65 58.39 1p68 h GLN 65 Cb 2.02 0.03 -0.03 0.00 0.08 0.00 0.00 27.48 29.58 1p68 h GLN 65 CO 0.12 1.00 0.37 0.37 0.09 0.00 0.00 178.83 180.78 1p68 h GLN 66 N 0.02 0.62 -0.65 0.06 4.15 -1.51 -1.67 115.11 116.13 1p68 h GLN 66 Ca -0.03 -0.04 0.04 0.00 0.77 0.00 0.00 58.65 59.40 1p68 h GLN 66 Cb 1.73 -0.14 -0.05 0.00 0.21 0.00 0.00 27.48 29.24 1p68 h GLN 66 CO 0.14 0.41 0.38 0.28 -1.93 0.00 0.00 178.83 178.11 1p68 h VAL 67 N 0.64 1.02 0.00 2.39 2.07 -1.67 0.22 116.25 120.92 1p68 h VAL 67 Ca 0.22 -0.25 0.00 0.00 0.82 0.00 0.00 66.70 67.49 1p68 h VAL 67 Cb 0.09 0.24 0.00 0.00 -1.52 0.00 0.00 31.29 30.10 1p68 h VAL 67 CO -0.06 0.13 0.00 0.18 0.02 0.00 0.00 177.57 177.84 1p68 n LEU 68 N -4.75 0.00 0.16 2.57 4.32 -0.65 -3.06 117.00 115.58 1p68 n LEU 68 Ca 0.07 0.46 -0.10 0.00 -0.02 0.00 0.00 56.01 56.42 1p68 n LEU 68 Cb 0.13 -0.46 -0.06 0.00 -1.62 0.00 0.00 43.42 41.41 1p68 n LEU 68 CO 0.31 -0.22 0.30 -0.78 -1.22 0.00 0.00 177.39 175.78 1p68 h ASP 69 N 0.00 -0.40 -0.92 -1.43 3.58 -0.30 1.09 116.42 118.04 1p68 h ASP 69 Ca 0.00 -0.10 0.16 0.00 0.42 0.00 0.00 57.03 57.51 1p68 h ASP 69 Cb 0.24 0.10 -0.08 0.00 1.72 0.00 0.00 39.33 41.32 1p68 h ASP 69 CO 0.00 0.06 0.59 -0.08 -2.88 0.00 0.00 179.24 176.93 1p68 h GLU 70 N -1.04 0.67 0.08 0.28 4.57 -1.48 -0.37 114.58 117.28 1p68 h GLU 70 Ca -0.05 -0.04 -0.00 0.00 -1.18 0.00 0.00 59.36 58.09 1p68 h GLU 70 Cb 0.47 -0.15 0.00 0.00 -0.16 0.00 0.00 28.75 28.91 1p68 h GLU 70 CO 0.08 0.44 -0.04 1.25 -1.18 0.00 0.00 179.01 179.56 1p68 h LEU 71 N 0.69 -0.09 -1.73 1.64 5.85 -1.50 -3.24 115.31 116.92 1p68 h LEU 71 Ca 0.47 0.00 0.17 0.00 0.84 0.00 0.00 57.88 59.37 1p68 h LEU 71 Cb 0.80 0.02 -0.02 0.00 0.37 0.00 0.00 40.66 41.82 1p68 h LEU 71 CO -0.23 -0.02 0.67 -1.13 -0.34 0.00 0.00 178.44 177.39 1p68 h ASN 72 N -0.19 0.00 -0.09 1.25 -1.24 0.14 0.91 115.58 116.36 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 0.08 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.13 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 -3.58 0.90 -1.54 1.15 5.15 -0.16 -3.98 115.26 113.21 1p68 n ASN 73 Ca 0.12 -1.57 -0.02 0.00 -0.60 0.00 0.00 54.58 52.51 1p68 n ASN 73 Cb 0.88 -0.06 -0.00 0.00 -0.53 0.00 0.00 39.78 40.07 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 -0.19 -0.11 -1.36 1.20 8.25 0.31 -5.04 115.22 118.28 1p68 n HIS 74 Ca 0.15 -0.79 -0.10 0.00 -0.26 0.00 0.00 57.72 56.73 1p68 n HIS 74 Cb 0.21 0.31 -0.09 0.00 1.12 0.00 0.00 29.99 31.55 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 -0.05 -0.15 0.05 2.41 7.99 -0.91 -3.82 117.00 122.52 1p68 n LEU 75 Ca -0.11 -1.71 -0.15 0.00 -0.01 0.00 0.00 56.01 54.03 1p68 n LEU 75 Cb 0.89 -1.17 -0.14 0.00 -0.11 0.00 0.00 43.42 42.90 1p68 n LEU 75 CO -0.09 -2.51 -0.28 -0.61 -1.51 0.00 0.00 177.39 172.39 1p68 h GLN 76 N 10.80 0.19 0.00 3.23 4.15 -1.63 -3.35 115.11 128.50 1p68 h GLN 76 Ca 0.01 -0.32 -0.01 0.00 0.77 0.00 0.00 58.65 59.09 1p68 h GLN 76 Cb 1.02 0.12 -0.00 0.00 0.21 0.00 0.00 27.48 28.83 1p68 h GLN 76 CO 1.08 1.04 -0.84 0.78 -1.93 0.00 0.00 178.83 178.96 1p68 h GLY 77 N 2.05 0.00 0.00 2.39 0.00 -1.77 -3.50 103.07 102.24 1p68 h GLY 77 Ca -0.21 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.12 1p68 h GLY 77 CO 0.15 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.30 1p68 n GLY 78 N 1.18 4.13 0.32 4.60 0.00 -1.26 -4.90 105.19 109.25 1p68 n GLY 78 Ca 0.00 -0.98 0.14 0.00 0.00 0.00 0.00 46.02 45.18 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 0.00 0.00 -1.01 1.61 -0.00 -1.91 -2.16 116.57 113.10 1p68 h LYS 79 Ca 0.00 0.00 0.25 0.00 -0.00 0.00 0.00 60.65 60.90 1p68 h LYS 79 Cb 0.00 0.00 -0.12 0.00 -0.00 0.00 0.00 32.23 32.11 1p68 h LYS 79 CO 0.00 0.00 0.61 1.25 -0.00 0.00 0.00 179.45 181.31 1p68 h HIS 80 N 0.00 0.94 0.00 0.07 2.76 -1.97 1.97 115.15 118.92 1p68 h HIS 80 Ca 0.00 0.03 0.00 0.00 -2.20 0.00 0.00 60.37 58.20 1p68 h HIS 80 Cb 0.70 -0.27 0.00 0.00 1.55 0.00 0.00 27.41 29.39 1p68 h HIS 80 CO 0.00 0.06 0.00 2.41 -1.30 0.00 0.00 177.93 179.10 1p68 n THR 81 N -4.83 0.00 -0.34 6.26 -1.04 -0.81 -2.95 114.28 110.56 1p68 n THR 81 Ca 0.27 0.81 0.24 0.00 -2.04 0.00 0.00 64.05 63.33 1p68 n THR 81 Cb 0.78 -1.62 0.52 0.00 -1.82 0.00 0.00 70.33 68.19 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 0.46 -0.94 12.58 2.07 -1.68 0.63 116.25 129.37 1p68 h VAL 82 Ca 0.00 -0.12 0.16 0.00 0.82 0.00 0.00 66.70 67.55 1p68 h VAL 82 Cb 0.00 0.06 -0.10 0.00 -1.52 0.00 0.00 31.29 29.74 1p68 h VAL 82 CO 0.00 0.07 0.54 -0.74 0.02 0.00 0.00 177.57 177.46 1p68 h HIS 83 N 0.36 0.96 0.00 1.57 6.17 0.31 3.95 115.15 128.47 1p68 h HIS 83 Ca 0.64 0.03 -0.14 0.00 0.71 0.00 0.00 60.37 61.61 1p68 h HIS 83 Cb 1.64 -0.29 -0.02 0.00 2.52 0.00 0.00 27.41 31.26 1p68 h HIS 83 CO -0.00 0.26 -0.67 1.25 0.71 0.00 0.00 177.93 179.48 1p68 h HIS 84 N 0.76 0.00 0.06 5.26 2.76 0.33 -1.40 115.15 122.93 1p68 h HIS 84 Ca 0.51 0.00 -0.29 0.00 -2.20 0.00 0.00 60.37 58.40 1p68 h HIS 84 Cb 0.70 0.00 -0.03 0.00 1.55 0.00 0.00 27.41 29.63 1p68 h HIS 84 CO -0.04 0.67 -1.51 -0.84 -1.30 0.00 0.00 177.93 174.91 1p68 h ILE 85 N 0.00 1.14 0.00 6.26 3.07 0.88 -2.98 117.51 125.88 1p68 h ILE 85 Ca -0.01 -2.86 -0.14 0.00 1.55 0.00 0.00 64.86 63.40 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 0.75 -0.56 1.05 -1.05 0.00 0.00 178.15 178.43 1p68 h GLU 86 N 0.03 0.38 0.00 0.16 4.11 0.72 1.19 114.58 121.17 1p68 h GLU 86 Ca -0.22 -0.41 -0.01 0.00 0.07 0.00 0.00 59.36 58.79 1p68 h GLU 86 Cb 1.97 0.12 -0.00 0.00 0.50 0.00 0.00 28.75 31.33 1p68 h GLU 86 CO 0.13 1.08 -0.04 1.96 0.07 0.00 0.00 179.01 182.21 1p68 h GLN 87 N -0.16 0.00 0.00 1.06 7.50 -1.40 0.89 115.11 123.00 1p68 h GLN 87 Ca -0.07 0.00 0.00 0.00 0.50 0.00 0.00 58.65 59.08 1p68 h GLN 87 Cb 1.28 0.00 0.00 0.00 0.05 0.00 0.00 27.48 28.81 1p68 h GLN 87 CO 0.11 0.04 -0.10 -0.91 -1.50 0.00 0.00 178.83 176.47 1p68 h ASN 88 N 0.00 0.00 -0.38 1.46 2.35 -1.42 -2.97 115.58 114.62 1p68 h ASN 88 Ca -0.00 0.00 0.07 0.00 -0.55 0.00 0.00 56.30 55.81 1p68 h ASN 88 Cb 0.08 0.00 -0.06 0.00 0.05 0.00 0.00 38.32 38.39 1p68 h ASN 88 CO 0.01 0.39 0.04 0.40 -1.65 0.00 0.00 177.43 176.61 1p68 h ILE 89 N -0.68 0.75 0.00 2.81 2.04 0.15 1.11 117.51 123.70 1p68 h ILE 89 Ca 0.00 -0.05 -0.01 0.00 1.00 0.00 0.00 64.86 65.80 1p68 h ILE 89 Cb 0.10 0.59 -0.00 0.00 -0.74 0.00 0.00 36.82 36.77 1p68 h ILE 89 CO 0.00 0.03 -0.04 0.50 0.00 0.00 0.00 178.15 178.63 1p68 h LYS 90 N 0.15 0.00 -0.01 2.37 1.63 0.66 0.31 116.57 121.69 1p68 h LYS 90 Ca 0.19 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.99 1p68 h LYS 90 Cb 0.25 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 31.88 1p68 h LYS 90 CO -0.28 0.04 -0.19 -1.91 -3.45 0.00 0.00 179.45 173.66 1p68 n GLU 91 N -4.42 1.13 0.11 1.90 4.07 0.53 -3.84 120.64 120.11 1p68 n GLU 91 Ca -0.03 -0.68 -0.22 0.00 -0.06 0.00 0.00 57.16 56.17 1p68 n GLU 91 Cb 0.13 -1.49 -0.13 0.00 -0.06 0.00 0.00 31.44 29.89 1p68 n GLU 91 CO 0.00 0.00 0.00 0.82 -0.06 0.00 0.00 177.13 177.89 1p68 h ILE 92 N 1.67 1.32 0.00 6.31 5.03 0.51 -3.13 117.51 129.21 1p68 h ILE 92 Ca 0.00 -2.61 -0.00 0.00 -0.12 0.00 0.00 64.86 62.13 1p68 h ILE 92 Cb 0.53 2.82 -0.00 0.00 -3.03 0.00 0.00 36.82 37.13 1p68 h ILE 92 CO 0.00 0.79 -0.01 2.19 -0.68 0.00 0.00 178.15 180.43 1p68 h PHE 93 N 0.21 0.00 0.41 1.37 -0.00 -1.60 -2.32 116.94 115.00 1p68 h PHE 93 Ca -0.20 0.00 -0.02 0.00 -0.00 0.00 0.00 57.97 57.75 1p68 h PHE 93 Cb 1.99 0.00 0.00 0.00 -0.00 0.00 0.00 35.95 37.94 1p68 h PHE 93 CO 0.11 0.01 -0.19 1.25 -0.00 0.00 0.00 178.31 179.49 1p68 h HIS 94 N 0.00 -0.50 0.00 6.09 2.76 -1.72 1.16 115.15 122.94 1p68 h HIS 94 Ca -0.00 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.16 1p68 h HIS 94 Cb 0.03 0.17 0.00 0.00 1.55 0.00 0.00 27.41 29.16 1p68 h HIS 94 CO 0.00 -0.31 0.00 0.72 -1.30 0.00 0.00 177.93 177.04 1p68 n HIS 95 N -3.49 0.00 -0.07 5.26 8.25 -1.15 -0.81 115.22 123.21 1p68 n HIS 95 Ca -0.07 0.00 -0.05 0.00 -0.26 0.00 0.00 57.72 57.34 1p68 n HIS 95 Cb 0.21 -0.47 -0.02 0.00 1.12 0.00 0.00 29.99 30.84 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 -0.39 2.41 3.38 -0.81 -3.31 115.31 116.58 1p68 h LEU 96 Ca 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 57.88 57.95 1p68 h LEU 96 Cb 0.09 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.84 1p68 h LEU 96 CO 0.00 0.76 0.00 -0.62 0.09 0.00 0.00 178.44 178.67 1p68 n GLU 97 N -4.62 0.07 -0.10 1.13 1.02 0.39 -1.17 120.64 117.36 1p68 n GLU 97 Ca -0.07 0.40 0.11 0.00 -0.02 0.00 0.00 57.16 57.58 1p68 n GLU 97 Cb 0.26 -1.67 0.29 0.00 -0.02 0.00 0.00 31.44 30.31 1p68 n GLU 97 CO 0.00 0.00 0.00 -1.91 1.18 0.00 0.00 177.13 176.40 1p68 n GLU 98 N -1.81 2.09 -0.13 3.49 2.13 0.01 -3.21 120.64 123.22 1p68 n GLU 98 Ca 0.02 -1.62 -0.25 0.00 0.66 0.00 0.00 57.16 55.97 1p68 n GLU 98 Cb 0.13 -1.45 -0.10 0.00 0.27 0.00 0.00 31.44 30.29 1p68 n GLU 98 CO 0.00 0.00 0.00 -0.11 -0.41 0.00 0.00 177.13 176.61 1p68 n LEU 99 N 0.87 2.10 0.08 4.31 7.94 -0.32 -4.05 117.00 127.93 1p68 n LEU 99 Ca 0.17 0.20 -0.12 0.00 -1.11 0.00 0.00 56.01 55.16 1p68 n LEU 99 Cb 0.47 -0.77 -0.05 0.00 0.53 0.00 0.00 43.42 43.59 1p68 n LEU 99 CO 0.15 0.63 0.17 0.58 -1.11 0.00 0.00 177.39 177.80 1p68 h VAL 100 N -0.69 1.47 -0.92 1.96 2.07 -1.73 -3.21 116.25 115.21 1p68 h VAL 100 Ca -0.62 -2.67 -0.50 0.00 0.82 0.00 0.00 66.70 63.73 1p68 h VAL 100 Cb 1.63 2.55 -0.28 0.00 -1.52 0.00 0.00 31.29 33.67 1p68 h VAL 100 CO -0.32 0.78 0.63 1.41 0.02 0.00 0.00 177.57 180.10 1p68 n HIS 101 N -3.65 2.84 1.88 1.57 8.25 -1.20 -4.98 115.22 119.93 1p68 n HIS 101 Ca -0.05 -1.89 0.16 0.00 -0.26 0.00 0.00 57.72 55.67 1p68 n HIS 101 Cb 0.86 -0.96 0.85 0.00 1.12 0.00 0.00 29.99 31.86 1p68 n HIS 101 CO 0.00 0.00 0.00 -2.13 0.64 0.00 0.00 176.34 174.85