#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 3.05 0.00 1.12 1.51 -1.26 -4.39 117.35 117.38 1p68 s TYR 2 Ca 0.00 1.18 0.00 0.00 -1.01 0.00 0.00 57.07 57.24 1p68 s TYR 2 Cb 0.00 -3.51 0.00 0.00 -0.11 0.00 0.00 41.96 38.34 1p68 s TYR 2 CO 0.00 -1.11 0.00 0.41 -1.11 0.00 0.00 175.55 173.74 1p68 n GLY 3 N 3.65 0.21 0.25 0.71 0.00 -1.26 -3.41 105.19 105.33 1p68 n GLY 3 Ca 0.13 -0.01 0.16 0.00 0.00 0.00 0.00 46.02 46.30 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 -0.45 1.61 1.63 -1.97 -0.96 116.57 116.43 1p68 h LYS 4 Ca 0.00 0.00 0.13 0.00 -0.85 0.00 0.00 60.65 59.93 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 0.58 1.25 -3.45 0.00 0.00 179.45 177.83 1p68 h LEU 5 N 0.00 0.00 -0.89 5.20 7.12 -1.93 0.57 115.31 125.38 1p68 h LEU 5 Ca 0.00 0.00 0.05 0.00 0.13 0.00 0.00 57.88 58.06 1p68 h LEU 5 Cb 0.08 0.00 -0.06 0.00 -0.53 0.00 0.00 40.66 40.15 1p68 h LEU 5 CO 0.00 0.00 0.57 -0.55 -0.13 0.00 0.00 178.44 178.33 1p68 h ASN 6 N 0.00 0.92 -0.98 1.25 -1.07 -1.55 0.09 115.58 114.25 1p68 h ASN 6 Ca 0.21 0.00 0.28 0.00 0.07 0.00 0.00 56.30 56.86 1p68 h ASN 6 Cb 1.37 -0.19 -0.05 0.00 -2.07 0.00 0.00 38.32 37.37 1p68 h ASN 6 CO -0.00 0.61 0.69 -0.78 0.07 0.00 0.00 177.43 178.02 1p68 h ASP 7 N 1.07 0.07 0.73 6.14 1.82 -0.07 0.87 116.42 127.05 1p68 h ASP 7 Ca 0.37 0.01 -0.25 0.00 -0.39 0.00 0.00 57.03 56.77 1p68 h ASP 7 Cb 0.09 -0.00 -0.04 0.00 0.68 0.00 0.00 39.33 40.06 1p68 h ASP 7 CO -0.14 0.02 -1.36 0.25 -1.61 0.00 0.00 179.24 176.39 1p68 h LEU 8 N 0.07 0.03 -1.27 2.28 7.12 -1.12 -3.31 115.31 119.11 1p68 h LEU 8 Ca 0.48 -0.04 -0.04 0.00 0.13 0.00 0.00 57.88 58.40 1p68 h LEU 8 Cb 1.78 -0.01 -0.02 0.00 -0.53 0.00 0.00 40.66 41.88 1p68 h LEU 8 CO -0.05 1.04 0.02 -0.07 -0.13 0.00 0.00 178.44 179.25 1p68 h LEU 9 N 0.01 0.48 -0.85 2.25 3.38 0.16 -2.72 115.31 118.02 1p68 h LEU 9 Ca -0.15 -0.08 0.12 0.00 0.09 0.00 0.00 57.88 57.86 1p68 h LEU 9 Cb 1.90 -0.13 -0.08 0.00 0.09 0.00 0.00 40.66 42.44 1p68 h LEU 9 CO 0.11 0.54 0.48 -0.08 0.09 0.00 0.00 178.44 179.57 1p68 h GLU 10 N 0.50 0.72 -0.55 1.13 4.57 -1.22 -1.60 114.58 118.13 1p68 h GLU 10 Ca 0.11 -0.04 0.09 0.00 -1.18 0.00 0.00 59.36 58.34 1p68 h GLU 10 Cb 0.29 -0.16 -0.07 0.00 -0.16 0.00 0.00 28.75 28.65 1p68 h GLU 10 CO 0.01 0.47 0.14 -0.44 -1.18 0.00 0.00 179.01 178.01 1p68 h ASP 11 N 0.74 0.07 0.81 1.04 3.32 -1.66 0.33 116.42 121.07 1p68 h ASP 11 Ca 0.44 0.09 -0.04 0.00 0.02 0.00 0.00 57.03 57.54 1p68 h ASP 11 Cb 0.51 0.10 -0.00 0.00 0.22 0.00 0.00 39.33 40.16 1p68 h ASP 11 CO -0.30 0.06 -0.47 0.25 -1.72 0.00 0.00 179.24 177.06 1p68 h LEU 12 N 0.29 -1.19 -1.36 1.55 6.46 -1.40 0.89 115.31 120.56 1p68 h LEU 12 Ca 0.28 0.06 0.18 0.00 -0.12 0.00 0.00 57.88 58.28 1p68 h LEU 12 Cb 0.36 0.34 -0.07 0.00 -0.73 0.00 0.00 40.66 40.56 1p68 h LEU 12 CO -0.33 -0.74 0.59 -0.61 -0.62 0.00 0.00 178.44 176.73 1p68 h GLN 13 N -1.19 0.54 0.00 1.25 4.15 -1.22 0.36 115.11 119.00 1p68 h GLN 13 Ca -0.11 -0.03 -0.18 0.00 0.77 0.00 0.00 58.65 59.10 1p68 h GLN 13 Cb 0.95 -0.12 -0.03 0.00 0.21 0.00 0.00 27.48 28.49 1p68 h GLN 13 CO 0.12 0.36 -0.85 1.49 -1.93 0.00 0.00 178.83 178.02 1p68 h GLU 14 N 0.55 0.00 0.00 1.69 4.57 -0.57 -2.98 114.58 117.85 1p68 h GLU 14 Ca 0.48 0.00 -0.03 0.00 -1.18 0.00 0.00 59.36 58.63 1p68 h GLU 14 Cb 0.98 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 29.56 1p68 h GLU 14 CO -0.22 0.85 -0.14 -0.24 -1.18 0.00 0.00 179.01 178.08 1p68 h VAL 15 N 0.00 0.79 -0.47 0.32 3.04 0.50 -1.28 116.25 119.14 1p68 h VAL 15 Ca -0.01 -0.55 -0.04 0.00 -1.01 0.00 0.00 66.70 65.09 1p68 h VAL 15 Cb 1.51 1.32 -0.02 0.00 -2.01 0.00 0.00 31.29 32.09 1p68 h VAL 15 CO 0.11 0.14 0.11 -0.07 -1.01 0.00 0.00 177.57 176.85 1p68 h LEU 16 N 0.00 0.66 -1.49 3.16 -0.00 -1.13 -2.25 115.31 114.24 1p68 h LEU 16 Ca -0.00 -0.11 0.43 0.00 -0.00 0.00 0.00 57.88 58.20 1p68 h LEU 16 Cb 0.31 -0.17 -0.11 0.00 -0.00 0.00 0.00 40.66 40.69 1p68 h LEU 16 CO 0.02 0.65 0.89 0.50 -0.00 0.00 0.00 178.44 180.50 1p68 h LYS 17 N 0.69 0.10 0.00 1.13 3.64 -1.33 0.64 116.57 121.44 1p68 h LYS 17 Ca 0.16 -0.01 -0.00 0.00 -1.27 0.00 0.00 60.65 59.53 1p68 h LYS 17 Cb 0.26 -0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.06 1p68 h LYS 17 CO -0.00 0.07 -0.01 -0.97 -2.27 0.00 0.00 179.45 176.26 1p68 h ASN 18 N 0.10 0.01 -0.87 4.20 -1.24 -1.55 -3.33 115.58 112.90 1p68 h ASN 18 Ca 0.79 -0.92 0.22 0.00 0.71 0.00 0.00 56.30 57.10 1p68 h ASN 18 Cb 2.56 -0.00 -0.13 0.00 0.73 0.00 0.00 38.32 41.48 1p68 h ASN 18 CO -0.34 0.93 0.32 0.25 -1.29 0.00 0.00 177.43 177.29 1p68 h LEU 19 N -0.91 0.19 -1.35 0.34 6.46 0.25 0.78 115.31 121.06 1p68 h LEU 19 Ca -0.00 0.17 0.25 0.00 -0.12 0.00 0.00 57.88 58.18 1p68 h LEU 19 Cb 0.93 0.18 -0.09 0.00 -0.73 0.00 0.00 40.66 40.95 1p68 h LEU 19 CO 0.00 -0.06 0.66 0.45 -0.62 0.00 0.00 178.44 178.87 1p68 h HIS 20 N 0.32 0.67 -0.19 1.25 3.86 -1.06 0.94 115.15 120.96 1p68 h HIS 20 Ca 0.54 0.02 0.00 0.00 -1.16 0.00 0.00 60.37 59.77 1p68 h HIS 20 Cb 1.03 -0.20 0.00 0.00 1.06 0.00 0.00 27.41 29.31 1p68 h HIS 20 CO -0.19 0.08 0.00 1.63 0.86 0.00 0.00 177.93 180.31 1p68 n LYS 21 N -4.62 1.77 -0.43 2.45 4.76 0.26 -3.99 118.16 118.36 1p68 n LYS 21 Ca 0.24 -1.17 0.00 0.00 -2.87 0.00 0.00 58.31 54.52 1p68 n LYS 21 Cb 0.83 -1.39 0.00 0.00 -1.84 0.00 0.00 35.03 32.63 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 0.39 0.00 -0.09 4.39 5.03 0.12 -4.89 115.26 120.22 1p68 n ASN 22 Ca 0.16 -1.49 -0.16 0.00 0.87 0.00 0.00 54.58 53.96 1p68 n ASN 22 Cb 0.34 -0.10 -0.09 0.00 -1.02 0.00 0.00 39.78 38.92 1p68 n ASN 22 CO 0.00 0.00 0.00 4.11 -1.83 0.00 0.00 177.26 179.54 1p68 h TRP 23 N 0.00 0.00 0.00 3.10 5.08 0.52 -3.19 115.95 121.47 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 1.20 0.00 0.00 0.00 -3.00 0.00 0.00 29.16 27.36 1p68 h TRP 23 CO -0.06 1.02 0.00 1.58 -1.28 0.00 0.00 178.44 179.71 1p68 n HIS 24 N -4.52 0.00 -1.25 0.12 -0.00 -1.25 -3.42 115.22 104.90 1p68 n HIS 24 Ca -0.22 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.50 1p68 n HIS 24 Cb 0.53 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.52 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 -4.49 1.92 1.57 0.00 -1.26 -5.00 105.19 97.93 1p68 n GLY 25 Ca 0.00 -0.52 0.00 0.00 0.00 0.00 0.00 46.02 45.50 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 0.88 -4.83 0.14 -0.02 0.00 -1.26 -4.61 105.19 95.49 1p68 n GLY 26 Ca 0.00 -0.39 0.12 0.00 0.00 0.00 0.00 46.02 45.75 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 0.55 0.19 -0.25 1.61 4.81 -1.26 -3.24 118.16 120.57 1p68 n LYS 27 Ca 0.00 0.47 0.05 0.00 -0.87 0.00 0.00 58.31 57.96 1p68 n LYS 27 Cb 0.00 -1.90 0.15 0.00 0.02 0.00 0.00 35.03 33.30 1p68 n LYS 27 CO 0.00 0.00 0.00 0.22 1.17 0.00 0.00 177.40 178.79 1p68 h ASP 28 N 0.00 -0.33 -0.00 3.14 3.58 -1.93 1.25 116.42 122.13 1p68 h ASP 28 Ca 0.00 0.19 -0.08 0.00 0.42 0.00 0.00 57.03 57.56 1p68 h ASP 28 Cb 0.30 0.33 0.01 0.00 1.72 0.00 0.00 39.33 41.69 1p68 h ASP 28 CO 0.00 -0.17 -0.31 0.78 -2.88 0.00 0.00 179.24 176.66 1p68 h ASN 29 N 0.11 0.28 -0.12 2.28 2.35 -1.80 -3.17 115.58 115.50 1p68 h ASN 29 Ca 0.40 -0.77 0.04 0.00 -0.55 0.00 0.00 56.30 55.42 1p68 h ASN 29 Cb 0.71 -0.09 -0.00 0.00 0.05 0.00 0.00 38.32 38.99 1p68 h ASN 29 CO -0.65 1.01 0.10 0.25 -1.65 0.00 0.00 177.43 176.50 1p68 h LEU 30 N -0.42 0.00 -0.75 1.61 7.12 -1.48 -2.25 115.31 119.14 1p68 h LEU 30 Ca -0.04 0.00 0.16 0.00 0.13 0.00 0.00 57.88 58.14 1p68 h LEU 30 Cb 1.05 0.00 -0.14 0.00 -0.53 0.00 0.00 40.66 41.05 1p68 h LEU 30 CO 0.06 0.00 -0.09 -0.74 -0.13 0.00 0.00 178.44 177.55 1p68 h HIS 31 N 0.00 -0.21 -0.06 1.25 2.76 0.16 1.44 115.15 120.48 1p68 h HIS 31 Ca 0.06 0.06 -0.08 0.00 -2.20 0.00 0.00 60.37 58.21 1p68 h HIS 31 Cb 0.27 0.21 -0.01 0.00 1.55 0.00 0.00 27.41 29.43 1p68 h HIS 31 CO 0.00 -0.28 -0.33 -0.44 -1.30 0.00 0.00 177.93 175.58 1p68 h ASP 32 N 0.05 0.12 0.30 3.26 3.32 -1.56 0.25 116.42 122.16 1p68 h ASP 32 Ca 0.39 -0.04 -0.01 0.00 0.02 0.00 0.00 57.03 57.39 1p68 h ASP 32 Cb 0.65 -0.03 0.00 0.00 0.22 0.00 0.00 39.33 40.17 1p68 h ASP 32 CO -0.72 0.45 -0.14 0.58 -1.72 0.00 0.00 179.24 177.68 1p68 h VAL 33 N 0.11 0.00 0.00 -1.35 2.07 0.10 -2.96 116.25 114.22 1p68 h VAL 33 Ca 0.01 -0.47 -0.00 0.00 0.82 0.00 0.00 66.70 67.06 1p68 h VAL 33 Cb 0.63 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 30.40 1p68 h VAL 33 CO 0.05 0.00 -0.01 -0.78 0.02 0.00 0.00 177.57 176.84 1p68 h ASP 34 N -0.86 0.00 -0.88 0.57 3.58 0.14 0.15 116.42 119.11 1p68 h ASP 34 Ca -0.04 0.00 0.01 0.00 0.42 0.00 0.00 57.03 57.42 1p68 h ASP 34 Cb 0.30 0.00 -0.04 0.00 1.72 0.00 0.00 39.33 41.31 1p68 h ASP 34 CO 0.07 0.01 0.58 0.78 -2.88 0.00 0.00 179.24 177.80 1p68 h ASN 35 N 0.00 1.02 -0.02 2.28 4.21 -0.47 0.91 115.58 123.51 1p68 h ASN 35 Ca -0.00 -0.03 -0.00 0.00 1.21 0.00 0.00 56.30 57.48 1p68 h ASN 35 Cb 0.09 -0.26 -0.00 0.00 -1.12 0.00 0.00 38.32 37.03 1p68 h ASN 35 CO 0.00 0.75 0.00 0.45 -1.29 0.00 0.00 177.43 177.34 1p68 h HIS 36 N 1.20 0.03 0.06 1.19 3.86 -0.56 -1.25 115.15 119.68 1p68 h HIS 36 Ca 0.32 -0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.53 1p68 h HIS 36 Cb -0.13 -0.01 -0.01 0.00 1.06 0.00 0.00 27.41 28.32 1p68 h HIS 36 CO -0.01 0.25 -0.15 1.25 0.86 0.00 0.00 177.93 180.13 1p68 h LEU 37 N -0.20 -0.45 -0.93 2.43 7.12 -0.64 -1.59 115.31 121.06 1p68 h LEU 37 Ca 0.01 0.04 0.26 0.00 0.13 0.00 0.00 57.88 58.32 1p68 h LEU 37 Cb 0.24 0.16 -0.14 0.00 -0.53 0.00 0.00 40.66 40.39 1p68 h LEU 37 CO 0.00 -0.17 0.36 1.56 -0.13 0.00 0.00 178.44 180.06 1p68 h GLN 38 N -0.23 0.25 -0.20 1.25 1.08 0.77 1.49 115.11 119.51 1p68 h GLN 38 Ca -0.01 -0.02 0.05 0.00 -1.45 0.00 0.00 58.65 57.23 1p68 h GLN 38 Cb 0.23 -0.06 -0.01 0.00 -0.05 0.00 0.00 27.48 27.59 1p68 h GLN 38 CO -0.07 0.17 0.14 -0.91 -0.95 0.00 0.00 178.83 177.21 1p68 h ASN 39 N 0.26 0.03 0.02 1.46 2.35 -0.63 -1.69 115.58 117.39 1p68 h ASN 39 Ca 0.62 -0.00 -0.00 0.00 -0.55 0.00 0.00 56.30 56.37 1p68 h ASN 39 Cb 1.30 -0.01 0.00 0.00 0.05 0.00 0.00 38.32 39.67 1p68 h ASN 39 CO -0.64 0.02 -0.01 0.58 -1.65 0.00 0.00 177.43 175.73 1p68 h VAL 40 N 0.04 1.17 -0.98 2.81 2.07 0.30 -2.89 116.25 118.78 1p68 h VAL 40 Ca 0.09 -0.60 0.31 0.00 0.82 0.00 0.00 66.70 67.33 1p68 h VAL 40 Cb 0.33 1.57 -0.15 0.00 -1.52 0.00 0.00 31.29 31.52 1p68 h VAL 40 CO -0.01 0.15 0.48 0.40 0.02 0.00 0.00 177.57 178.62 1p68 h ILE 41 N -0.29 0.26 0.00 4.57 1.08 -1.01 1.38 117.51 123.50 1p68 h ILE 41 Ca -0.00 -0.09 -0.13 0.00 -0.39 0.00 0.00 64.86 64.25 1p68 h ILE 41 Cb 0.28 -0.02 -0.02 0.00 -3.07 0.00 0.00 36.82 33.99 1p68 h ILE 41 CO 0.01 0.05 -0.63 1.05 -0.69 0.00 0.00 178.15 177.94 1p68 h GLU 42 N 0.26 0.00 0.00 2.37 4.11 -1.49 0.82 114.58 120.65 1p68 h GLU 42 Ca 0.71 0.00 -0.16 0.00 0.07 0.00 0.00 59.36 59.98 1p68 h GLU 42 Cb 1.60 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.83 1p68 h GLU 42 CO -0.65 0.63 -0.99 -0.44 0.07 0.00 0.00 179.01 177.63 1p68 h ASP 43 N 0.00 0.00 0.00 3.06 3.32 0.97 -2.74 116.42 121.03 1p68 h ASP 43 Ca -0.01 0.00 -0.16 0.00 0.02 0.00 0.00 57.03 56.88 1p68 h ASP 43 Cb 1.11 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.64 1p68 h ASP 43 CO 0.08 0.64 -0.90 0.40 -1.72 0.00 0.00 179.24 177.74 1p68 h ILE 44 N 0.00 1.08 0.00 0.35 1.08 0.15 -2.48 117.51 117.69 1p68 h ILE 44 Ca -0.08 -2.15 -0.05 0.00 -0.39 0.00 0.00 64.86 62.18 1p68 h ILE 44 Cb 1.56 2.38 -0.01 0.00 -3.07 0.00 0.00 36.82 37.68 1p68 h ILE 44 CO 0.07 0.37 -0.25 1.12 -0.69 0.00 0.00 178.15 178.76 1p68 h HIS 45 N -1.00 0.00 0.16 1.37 2.07 0.50 0.43 115.15 118.68 1p68 h HIS 45 Ca -0.24 0.00 -0.34 0.00 -2.85 0.00 0.00 60.37 56.94 1p68 h HIS 45 Cb 1.18 0.00 0.00 0.00 2.57 0.00 0.00 27.41 31.16 1p68 h HIS 45 CO 0.13 0.25 -1.73 0.22 -3.07 0.00 0.00 177.93 173.73 1p68 h ASP 46 N 0.00 0.53 1.00 3.10 1.82 -1.62 -3.34 116.42 117.91 1p68 h ASP 46 Ca -0.00 -0.92 -0.08 0.00 -0.39 0.00 0.00 57.03 55.64 1p68 h ASP 46 Cb 0.55 -0.17 -0.01 0.00 0.68 0.00 0.00 39.33 40.38 1p68 h ASP 46 CO 0.03 1.77 -0.37 -0.26 -1.61 0.00 0.00 179.24 178.80 1p68 h PHE 47 N 0.01 0.00 -1.00 0.28 -1.00 -1.32 -3.15 116.94 110.76 1p68 h PHE 47 Ca -0.35 0.00 0.21 0.00 2.81 0.00 0.00 57.97 60.64 1p68 h PHE 47 Cb 2.01 0.00 -0.10 0.00 3.61 0.00 0.00 35.95 41.47 1p68 h PHE 47 CO 0.10 0.37 0.61 1.98 -1.61 0.00 0.00 178.31 179.77 1p68 h MET 48 N 0.00 0.64 0.00 1.51 4.05 -0.25 0.68 114.93 121.56 1p68 h MET 48 Ca -0.00 -0.04 -0.04 0.00 -0.28 0.00 0.00 59.70 59.34 1p68 h MET 48 Cb 0.97 -0.15 -0.01 0.00 -0.80 0.00 0.00 31.60 31.62 1p68 h MET 48 CO 0.05 0.43 -0.19 1.96 0.23 0.00 0.00 176.91 179.39 1p68 h GLN 49 N 0.66 0.00 0.00 0.39 4.20 -1.56 -3.41 115.11 115.40 1p68 h GLN 49 Ca 0.58 0.00 0.00 0.00 0.06 0.00 0.00 58.65 59.29 1p68 h GLN 49 Cb 1.04 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.82 1p68 h GLN 49 CO -0.37 0.19 0.00 0.41 -0.67 0.00 0.00 178.83 178.39 1p68 n GLY 50 N -0.42 0.33 0.40 3.46 0.00 0.24 -4.91 105.19 104.28 1p68 n GLY 50 Ca -0.01 0.00 0.21 0.00 0.00 0.00 0.00 46.02 46.22 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 1.17 -1.39 -0.02 0.00 -1.64 -3.32 103.07 97.88 1p68 h GLY 51 Ca 0.00 -0.21 -0.06 0.00 0.00 0.00 0.00 47.33 47.06 1p68 h GLY 51 CO 0.00 -0.10 -0.13 0.61 0.00 0.00 0.00 176.54 176.92 1p68 n GLY 52 N -1.47 0.62 1.89 4.60 0.00 -1.25 -4.99 105.19 104.58 1p68 n GLY 52 Ca 0.24 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 46.08 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 0.00 -3.31 -3.68 1.61 2.88 -1.15 -3.46 113.62 106.51 1p68 n SER 53 Ca -0.13 -0.52 -0.31 0.00 -1.33 0.00 0.00 58.87 56.58 1p68 n SER 53 Cb 0.54 -0.59 0.04 0.00 -0.75 0.00 0.00 64.21 63.45 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 -3.43 -0.98 0.00 0.46 0.00 -1.26 -4.34 105.19 95.64 1p68 n GLY 54 Ca 0.08 0.45 0.00 0.00 0.00 0.00 0.00 46.02 46.55 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 -1.68 0.60 0.14 -0.02 0.00 -1.26 -5.00 105.19 97.96 1p68 n GLY 55 Ca -0.10 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.70 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 0.28 0.00 1.61 5.09 -1.75 -3.34 116.57 118.46 1p68 h LYS 56 Ca 0.00 -0.48 0.00 0.00 0.09 0.00 0.00 60.65 60.26 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 1.23 0.00 -0.11 -2.09 0.00 0.00 179.45 178.48 1p68 n LEU 57 N -3.65 0.00 -0.08 7.07 7.94 -1.26 0.12 117.00 127.14 1p68 n LEU 57 Ca -0.29 0.49 -0.19 0.00 -1.11 0.00 0.00 56.01 54.91 1p68 n LEU 57 Cb 1.01 -0.49 -0.12 0.00 0.53 0.00 0.00 43.42 44.35 1p68 n LEU 57 CO 0.43 -0.35 -0.22 0.06 -1.11 0.00 0.00 177.39 176.21 1p68 h GLN 58 N 0.00 0.02 0.02 1.96 3.07 -1.99 -2.78 115.11 115.42 1p68 h GLN 58 Ca 0.00 -0.04 -0.28 0.00 0.09 0.00 0.00 58.65 58.42 1p68 h GLN 58 Cb 0.13 0.01 -0.04 0.00 0.08 0.00 0.00 27.48 27.67 1p68 h GLN 58 CO 0.00 1.02 -1.55 0.93 0.09 0.00 0.00 178.83 179.32 1p68 h GLU 59 N -0.93 0.04 0.01 0.06 4.39 -1.64 -3.34 114.58 113.16 1p68 h GLU 59 Ca -0.23 -0.07 -0.19 0.00 0.34 0.00 0.00 59.36 59.21 1p68 h GLU 59 Cb 1.25 0.03 -0.02 0.00 -0.10 0.00 0.00 28.75 29.90 1p68 h GLU 59 CO -0.12 0.71 -0.91 1.98 -1.16 0.00 0.00 179.01 179.52 1p68 h MET 60 N 0.01 0.05 -0.76 2.33 4.05 0.73 -3.25 114.93 118.09 1p68 h MET 60 Ca -0.23 -0.07 0.07 0.00 -0.28 0.00 0.00 59.70 59.20 1p68 h MET 60 Cb 1.96 0.02 -0.06 0.00 -0.80 0.00 0.00 31.60 32.72 1p68 h MET 60 CO 0.10 0.92 0.44 1.98 0.23 0.00 0.00 176.91 180.58 1p68 h MET 61 N 0.02 0.76 0.00 0.39 1.85 -1.57 0.15 114.93 116.53 1p68 h MET 61 Ca -0.02 -0.05 -0.00 0.00 -0.61 0.00 0.00 59.70 59.02 1p68 h MET 61 Cb 1.58 -0.17 -0.00 0.00 0.43 0.00 0.00 31.60 33.44 1p68 h MET 61 CO 0.12 0.50 -0.00 -0.22 -0.40 0.00 0.00 176.91 176.91 1p68 h LYS 62 N 0.78 0.00 0.00 0.39 3.64 -1.70 -1.35 116.57 118.33 1p68 h LYS 62 Ca 0.35 0.00 -0.14 0.00 -1.27 0.00 0.00 60.65 59.59 1p68 h LYS 62 Cb 0.25 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.05 1p68 h LYS 62 CO -0.20 0.00 -0.67 1.49 -2.27 0.00 0.00 179.45 177.79 1p68 h GLU 63 N 0.00 0.00 0.00 1.90 4.57 -0.81 -0.07 114.58 120.17 1p68 h GLU 63 Ca -0.00 0.00 -0.24 0.00 -1.18 0.00 0.00 59.36 57.94 1p68 h GLU 63 Cb 0.09 0.00 -0.04 0.00 -0.16 0.00 0.00 28.75 28.64 1p68 h GLU 63 CO 0.00 0.67 -1.41 0.27 -1.18 0.00 0.00 179.01 177.36 1p68 h PHE 64 N 0.00 0.00 0.10 0.92 -5.15 -1.21 -3.35 116.94 108.25 1p68 h PHE 64 Ca -0.01 0.00 -0.27 0.00 -0.20 0.00 0.00 57.97 57.49 1p68 h PHE 64 Cb 1.23 0.00 -0.01 0.00 0.22 0.00 0.00 35.95 37.40 1p68 h PHE 64 CO 0.00 0.90 -1.28 1.96 -2.00 0.00 0.00 178.31 177.89 1p68 h GLN 65 N 0.00 0.21 -0.68 6.09 4.20 -1.44 -3.29 115.11 120.19 1p68 h GLN 65 Ca -0.18 -0.37 0.09 0.00 0.06 0.00 0.00 58.65 58.25 1p68 h GLN 65 Cb 1.84 0.14 -0.04 0.00 0.30 0.00 0.00 27.48 29.72 1p68 h GLN 65 CO 0.08 1.14 0.45 0.37 -0.67 0.00 0.00 178.83 180.21 1p68 h GLN 66 N 0.06 0.57 -0.29 1.46 -0.00 -1.13 -1.72 115.11 114.05 1p68 h GLN 66 Ca -0.14 -0.03 0.05 0.00 -0.00 0.00 0.00 58.65 58.52 1p68 h GLN 66 Cb 1.95 -0.13 -0.04 0.00 0.00 0.00 0.00 27.48 29.26 1p68 h GLN 66 CO 0.18 0.37 0.01 0.28 0.00 0.00 0.00 178.83 179.67 1p68 h VAL 67 N 0.58 0.80 0.00 2.39 2.07 -1.69 0.24 116.25 120.65 1p68 h VAL 67 Ca 0.31 -0.03 0.00 0.00 0.82 0.00 0.00 66.70 67.80 1p68 h VAL 67 Cb 0.45 0.70 0.00 0.00 -1.52 0.00 0.00 31.29 30.91 1p68 h VAL 67 CO -0.10 0.02 0.00 0.18 0.02 0.00 0.00 177.57 177.68 1p68 n LEU 68 N -5.15 0.11 0.25 2.57 4.32 -0.66 -2.64 117.00 115.80 1p68 n LEU 68 Ca -0.00 0.54 -0.11 0.00 -0.02 0.00 0.00 56.01 56.42 1p68 n LEU 68 Cb 0.15 -0.54 -0.05 0.00 -1.62 0.00 0.00 43.42 41.36 1p68 n LEU 68 CO 0.24 -0.44 0.29 -0.78 -1.22 0.00 0.00 177.39 175.47 1p68 h ASP 69 N 0.00 -0.60 -0.96 -1.43 1.82 -0.34 1.47 116.42 116.38 1p68 h ASP 69 Ca 0.00 0.01 0.23 0.00 -0.39 0.00 0.00 57.03 56.88 1p68 h ASP 69 Cb 0.14 0.15 -0.12 0.00 0.68 0.00 0.00 39.33 40.18 1p68 h ASP 69 CO 0.00 -0.19 0.53 -0.08 -1.61 0.00 0.00 179.24 177.89 1p68 h GLU 70 N -1.18 0.54 0.11 0.28 4.57 -1.43 0.87 114.58 118.34 1p68 h GLU 70 Ca -0.07 -0.03 -0.01 0.00 -1.18 0.00 0.00 59.36 58.07 1p68 h GLU 70 Cb 0.55 -0.12 0.00 0.00 -0.16 0.00 0.00 28.75 29.02 1p68 h GLU 70 CO 0.12 0.36 -0.05 1.25 -1.18 0.00 0.00 179.01 179.50 1p68 h LEU 71 N 0.56 -0.13 -2.00 1.64 5.85 -1.46 -3.17 115.31 116.60 1p68 h LEU 71 Ca 0.60 0.00 0.31 0.00 0.84 0.00 0.00 57.88 59.64 1p68 h LEU 71 Cb 1.11 0.03 -0.04 0.00 0.37 0.00 0.00 40.66 42.13 1p68 h LEU 71 CO -0.47 -0.04 0.77 0.78 -0.34 0.00 0.00 178.44 179.15 1p68 h ASN 72 N -0.26 0.00 -0.26 1.25 4.21 0.24 0.94 115.58 121.69 1p68 h ASN 72 Ca -0.02 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.49 1p68 h ASN 72 Cb 0.12 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.32 1p68 h ASN 72 CO 0.03 0.00 0.00 0.59 -1.29 0.00 0.00 177.43 176.76 1p68 n ASN 73 N -4.21 1.46 -1.05 5.81 4.13 0.27 -3.92 115.26 117.75 1p68 n ASN 73 Ca 0.23 -1.96 -0.02 0.00 1.68 0.00 0.00 54.58 54.51 1p68 n ASN 73 Cb 1.14 -0.17 -0.03 0.00 -1.54 0.00 0.00 39.78 39.18 1p68 n ASN 73 CO 0.00 0.00 0.00 1.41 0.28 0.00 0.00 177.26 178.95 1p68 n HIS 74 N 0.28 0.00 -1.52 3.10 8.25 0.31 -5.03 115.22 120.61 1p68 n HIS 74 Ca 0.10 -0.39 -0.16 0.00 -0.26 0.00 0.00 57.72 57.00 1p68 n HIS 74 Cb 0.24 0.22 -0.13 0.00 1.12 0.00 0.00 29.99 31.43 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 0.16 0.36 -3.48 2.41 7.99 -0.55 -3.85 117.00 120.04 1p68 n LEU 75 Ca -0.11 -1.15 -0.38 0.00 -0.01 0.00 0.00 56.01 54.35 1p68 n LEU 75 Cb 0.82 -1.18 -0.07 0.00 -0.11 0.00 0.00 43.42 42.88 1p68 n LEU 75 CO -0.08 -2.17 1.85 0.00 -1.51 0.00 0.00 177.39 175.47 1p68 n GLN 76 N 7.34 0.96 -3.65 3.23 1.13 -1.20 -4.06 117.38 121.11 1p68 n GLN 76 Ca 0.54 -1.42 -0.22 0.00 -1.94 0.00 0.00 57.00 53.96 1p68 n GLN 76 Cb 0.32 -2.66 0.05 0.00 0.11 0.00 0.00 30.24 28.06 1p68 n GLN 76 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1p68 n GLY 77 N 4.55 -0.39 2.64 1.08 0.00 -1.26 -4.91 105.19 106.91 1p68 n GLY 77 Ca 0.44 0.15 -0.01 0.00 0.00 0.00 0.00 46.02 46.60 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 -1.55 1.87 0.35 -0.02 0.00 -1.26 -4.95 105.19 99.63 1p68 n GLY 78 Ca -0.18 -0.51 0.21 0.00 0.00 0.00 0.00 46.02 45.54 1p68 n GLY 78 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1p68 h LYS 79 N 1.55 0.45 -1.13 1.61 3.11 -1.89 0.21 116.57 120.47 1p68 h LYS 79 Ca -0.34 -0.03 0.32 0.00 -2.81 0.00 0.00 60.65 57.79 1p68 h LYS 79 Cb 1.31 -0.10 -0.08 0.00 -1.00 0.00 0.00 32.23 32.36 1p68 h LYS 79 CO -0.05 0.29 0.77 1.25 -2.81 0.00 0.00 179.45 178.90 1p68 h HIS 80 N 0.46 0.36 0.00 1.91 2.76 -1.98 0.86 115.15 119.52 1p68 h HIS 80 Ca 0.68 0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.87 1p68 h HIS 80 Cb 1.45 -0.10 0.00 0.00 1.55 0.00 0.00 27.41 30.31 1p68 h HIS 80 CO -0.01 0.01 0.00 2.41 -1.30 0.00 0.00 177.93 179.04 1p68 n THR 81 N -4.44 0.00 -0.34 6.26 -1.04 0.72 -2.78 114.28 112.67 1p68 n THR 81 Ca 0.26 0.93 0.14 0.00 -2.04 0.00 0.00 64.05 63.34 1p68 n THR 81 Cb 1.09 -1.78 0.34 0.00 -1.82 0.00 0.00 70.33 68.15 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 0.64 -0.95 12.58 2.07 -1.54 0.38 116.25 129.42 1p68 h VAL 82 Ca 0.00 -0.23 0.22 0.00 0.82 0.00 0.00 66.70 67.51 1p68 h VAL 82 Cb 0.00 -0.10 -0.12 0.00 -1.52 0.00 0.00 31.29 29.55 1p68 h VAL 82 CO 0.00 0.12 0.51 -0.74 0.02 0.00 0.00 177.57 177.49 1p68 h HIS 83 N 0.67 0.88 0.00 1.57 2.76 0.67 3.68 115.15 125.38 1p68 h HIS 83 Ca 0.59 0.04 -0.15 0.00 -2.20 0.00 0.00 60.37 58.65 1p68 h HIS 83 Cb 1.01 -0.24 -0.02 0.00 1.55 0.00 0.00 27.41 29.71 1p68 h HIS 83 CO -0.02 0.05 -0.74 0.45 -1.30 0.00 0.00 177.93 176.38 1p68 h HIS 84 N 0.54 0.00 0.02 5.26 3.86 -0.12 -1.66 115.15 123.05 1p68 h HIS 84 Ca 0.59 0.00 -0.26 0.00 -1.16 0.00 0.00 60.37 59.54 1p68 h HIS 84 Cb 1.09 0.00 -0.03 0.00 1.06 0.00 0.00 27.41 29.52 1p68 h HIS 84 CO -0.06 0.74 -1.41 -0.84 0.86 0.00 0.00 177.93 177.22 1p68 h ILE 85 N 0.00 1.23 0.00 2.45 3.07 0.18 -3.03 117.51 121.41 1p68 h ILE 85 Ca -0.01 -2.99 -0.04 0.00 1.55 0.00 0.00 64.86 63.37 1p68 h ILE 85 Cb 1.40 2.64 0.00 0.00 -0.27 0.00 0.00 36.82 40.59 1p68 h ILE 85 CO 0.10 0.74 -0.17 1.05 -1.05 0.00 0.00 178.15 178.81 1p68 h GLU 86 N 0.01 0.11 -0.43 0.16 4.11 0.64 1.05 114.58 120.24 1p68 h GLU 86 Ca -0.17 -0.12 0.12 0.00 0.07 0.00 0.00 59.36 59.26 1p68 h GLU 86 Cb 1.92 0.04 -0.02 0.00 0.50 0.00 0.00 28.75 31.19 1p68 h GLU 86 CO 0.11 0.89 0.31 1.96 0.07 0.00 0.00 179.01 182.35 1p68 h GLN 87 N -0.61 0.01 0.00 1.06 7.50 -1.44 1.13 115.11 122.75 1p68 h GLN 87 Ca -0.02 -0.00 -0.00 0.00 0.50 0.00 0.00 58.65 59.12 1p68 h GLN 87 Cb 0.95 -0.00 -0.00 0.00 0.05 0.00 0.00 27.48 28.47 1p68 h GLN 87 CO 0.03 0.00 -0.17 -0.91 -1.50 0.00 0.00 178.83 176.29 1p68 h ASN 88 N 0.01 0.00 0.03 1.46 2.35 -1.43 -3.06 115.58 114.94 1p68 h ASN 88 Ca 0.20 -0.04 -0.00 0.00 -0.55 0.00 0.00 56.30 55.91 1p68 h ASN 88 Cb 0.81 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.18 1p68 h ASN 88 CO -0.00 0.60 -0.01 0.40 -1.65 0.00 0.00 177.43 176.77 1p68 h ILE 89 N -1.00 1.01 0.00 2.81 2.04 0.15 0.59 117.51 123.11 1p68 h ILE 89 Ca -0.01 -0.11 -0.01 0.00 1.00 0.00 0.00 64.86 65.73 1p68 h ILE 89 Cb 0.20 1.08 -0.00 0.00 -0.74 0.00 0.00 36.82 37.36 1p68 h ILE 89 CO -0.00 0.03 -0.07 0.11 0.00 0.00 0.00 178.15 178.22 1p68 h LYS 90 N -0.09 0.00 -0.02 2.37 6.56 0.11 0.38 116.57 125.88 1p68 h LYS 90 Ca -0.00 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.59 1p68 h LYS 90 Cb 0.08 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 31.74 1p68 h LYS 90 CO 0.01 0.07 0.00 -1.91 -2.06 0.00 0.00 179.45 175.55 1p68 n GLU 91 N -4.33 1.71 0.03 3.15 4.07 -0.78 -3.88 120.64 120.62 1p68 n GLU 91 Ca -0.03 -1.04 -0.19 0.00 -0.06 0.00 0.00 57.16 55.85 1p68 n GLU 91 Cb 0.15 -1.48 -0.13 0.00 -0.06 0.00 0.00 31.44 29.92 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 2.51 1.51 -0.44 6.31 5.03 0.45 -3.15 117.51 129.74 1p68 h ILE 92 Ca 0.00 -2.37 0.13 0.00 -0.12 0.00 0.00 64.86 62.50 1p68 h ILE 92 Cb 0.53 3.04 -0.02 0.00 -3.03 0.00 0.00 36.82 37.34 1p68 h ILE 92 CO 0.00 0.67 0.44 2.19 -0.68 0.00 0.00 178.15 180.78 1p68 h PHE 93 N -0.35 0.00 0.58 1.37 -0.00 -1.63 -1.29 116.94 115.61 1p68 h PHE 93 Ca -0.11 0.00 -0.03 0.00 -0.00 0.00 0.00 57.97 57.83 1p68 h PHE 93 Cb 1.48 0.00 0.01 0.00 -0.00 0.00 0.00 35.95 37.43 1p68 h PHE 93 CO 0.19 0.00 -0.28 1.25 -0.00 0.00 0.00 178.31 179.47 1p68 h HIS 94 N 0.00 -0.72 0.00 6.09 2.76 -1.74 1.21 115.15 122.75 1p68 h HIS 94 Ca 0.21 -0.02 0.00 0.00 -2.20 0.00 0.00 60.37 58.36 1p68 h HIS 94 Cb 1.10 0.24 0.00 0.00 1.55 0.00 0.00 27.41 30.30 1p68 h HIS 94 CO 0.00 -0.45 0.00 0.72 -1.30 0.00 0.00 177.93 176.90 1p68 n HIS 95 N -4.12 0.00 -0.07 5.26 8.25 -0.87 -0.46 115.22 123.21 1p68 n HIS 95 Ca -0.10 0.00 -0.07 0.00 -0.26 0.00 0.00 57.72 57.29 1p68 n HIS 95 Cb 0.31 -0.48 -0.03 0.00 1.12 0.00 0.00 29.99 30.91 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 -0.13 2.41 3.38 -0.57 -3.23 115.31 117.17 1p68 h LEU 96 Ca 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 57.88 57.87 1p68 h LEU 96 Cb 0.14 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.89 1p68 h LEU 96 CO 0.00 0.86 0.00 -0.62 0.09 0.00 0.00 178.44 178.77 1p68 n GLU 97 N -4.60 0.04 0.03 1.13 -0.58 0.41 -1.81 120.64 115.26 1p68 n GLU 97 Ca -0.11 0.27 0.12 0.00 -0.42 0.00 0.00 57.16 57.02 1p68 n GLU 97 Cb 0.32 -1.57 0.15 0.00 -0.57 0.00 0.00 31.44 29.77 1p68 n GLU 97 CO 0.00 0.00 0.00 0.39 -0.48 0.00 0.00 177.13 177.04 1p68 n GLU 98 N -1.65 0.18 -0.07 3.49 -0.58 0.39 -3.28 120.64 119.13 1p68 n GLU 98 Ca 0.03 0.03 -0.09 0.00 -0.42 0.00 0.00 57.16 56.72 1p68 n GLU 98 Cb 0.19 -1.59 -0.05 0.00 -0.57 0.00 0.00 31.44 29.42 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 0.00 -0.33 -4.62 5.85 -1.37 -3.23 115.31 111.62 1p68 h LEU 99 Ca 0.00 -0.22 -0.02 0.00 0.84 0.00 0.00 57.88 58.48 1p68 h LEU 99 Cb 0.65 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.67 1p68 h LEU 99 CO 0.00 0.91 0.14 0.58 -0.34 0.00 0.00 178.44 179.73 1p68 h VAL 100 N -1.00 1.18 -0.00 1.05 2.07 -1.74 -2.51 116.25 115.30 1p68 h VAL 100 Ca -0.09 -0.53 -0.00 0.00 0.82 0.00 0.00 66.70 66.90 1p68 h VAL 100 Cb 0.65 0.92 -0.00 0.00 -1.52 0.00 0.00 31.29 31.34 1p68 h VAL 100 CO -0.05 0.19 0.00 -0.74 0.02 0.00 0.00 177.57 176.98 1p68 h HIS 101 N 0.38 0.00 -0.03 1.57 -0.00 -1.76 -3.47 115.15 111.85 1p68 h HIS 101 Ca 0.11 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.48 1p68 h HIS 101 Cb 0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 27.41 27.57 1p68 h HIS 101 CO -0.01 0.00 0.00 -2.13 -0.00 0.00 0.00 177.93 175.80