#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 2.56 0.00 2.03 4.01 -1.26 -4.41 117.16 120.09 1p68 n TYR 2 Ca 0.00 -0.31 0.00 0.00 -0.16 0.00 0.00 57.90 57.43 1p68 n TYR 2 Cb 0.00 -2.79 0.00 0.00 -0.31 0.00 0.00 39.34 36.24 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 4.46 0.01 0.24 2.72 0.00 -1.26 -3.90 105.19 107.45 1p68 n GLY 3 Ca 0.19 -0.00 0.16 0.00 0.00 0.00 0.00 46.02 46.37 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 -0.24 1.61 1.63 -1.96 -1.40 116.57 116.20 1p68 h LYS 4 Ca 0.00 0.00 0.07 0.00 -0.85 0.00 0.00 60.65 59.87 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 0.41 1.25 -3.45 0.00 0.00 179.45 177.66 1p68 h LEU 5 N 0.00 0.00 -0.96 5.20 7.12 -1.93 0.46 115.31 125.19 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 0.13 0.00 -0.04 0.00 -0.53 0.00 0.00 40.66 40.22 1p68 h LEU 5 CO 0.00 0.00 0.52 -0.55 -0.13 0.00 0.00 178.44 178.28 1p68 h ASN 6 N 0.00 1.11 -0.95 1.25 -1.07 -1.65 -1.37 115.58 112.89 1p68 h ASN 6 Ca 0.12 -0.08 0.27 0.00 0.07 0.00 0.00 56.30 56.68 1p68 h ASN 6 Cb 0.93 -0.28 -0.04 0.00 -2.07 0.00 0.00 38.32 36.87 1p68 h ASN 6 CO -0.00 0.87 0.70 -0.78 0.07 0.00 0.00 177.43 178.29 1p68 h ASP 7 N 1.25 0.00 0.66 6.14 1.82 -0.30 0.81 116.42 126.81 1p68 h ASP 7 Ca 0.32 0.00 -0.25 0.00 -0.39 0.00 0.00 57.03 56.71 1p68 h ASP 7 Cb -0.01 0.00 -0.04 0.00 0.68 0.00 0.00 39.33 39.96 1p68 h ASP 7 CO -0.06 0.00 -1.48 0.25 -1.61 0.00 0.00 179.24 176.34 1p68 h LEU 8 N 0.00 0.00 -0.83 2.28 7.12 -1.38 -3.34 115.31 119.16 1p68 h LEU 8 Ca 0.45 0.00 -0.11 0.00 0.13 0.00 0.00 57.88 58.35 1p68 h LEU 8 Cb 1.85 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 41.97 1p68 h LEU 8 CO -0.00 0.94 -0.26 -0.07 -0.13 0.00 0.00 178.44 178.91 1p68 h LEU 9 N 0.00 0.58 -0.54 2.25 3.38 0.11 -3.14 115.31 117.95 1p68 h LEU 9 Ca -0.20 -0.21 0.10 0.00 0.09 0.00 0.00 57.88 57.66 1p68 h LEU 9 Cb 1.89 -0.16 -0.08 0.00 0.09 0.00 0.00 40.66 42.40 1p68 h LEU 9 CO 0.09 0.83 0.06 -0.08 0.09 0.00 0.00 178.44 179.42 1p68 h GLU 10 N 0.50 0.17 -0.71 1.13 4.81 -1.03 -1.67 114.58 117.77 1p68 h GLU 10 Ca 0.07 -0.01 0.15 0.00 -0.13 0.00 0.00 59.36 59.44 1p68 h GLU 10 Cb 0.72 -0.04 -0.11 0.00 0.63 0.00 0.00 28.75 29.95 1p68 h GLU 10 CO 0.06 0.11 0.14 0.22 -0.73 0.00 0.00 179.01 178.81 1p68 h ASP 11 N 0.18 -0.06 0.46 1.04 1.82 -1.72 -0.30 116.42 117.84 1p68 h ASP 11 Ca 0.28 0.15 -0.01 0.00 -0.39 0.00 0.00 57.03 57.06 1p68 h ASP 11 Cb 0.42 0.22 -0.02 0.00 0.68 0.00 0.00 39.33 40.62 1p68 h ASP 11 CO -0.41 -0.06 -0.45 0.25 -1.61 0.00 0.00 179.24 176.96 1p68 h LEU 12 N 0.23 -1.24 -1.23 2.28 6.46 -1.43 0.85 115.31 121.23 1p68 h LEU 12 Ca 0.40 0.10 0.12 0.00 -0.12 0.00 0.00 57.88 58.37 1p68 h LEU 12 Cb 0.67 0.41 -0.07 0.00 -0.73 0.00 0.00 40.66 40.95 1p68 h LEU 12 CO -0.52 -0.61 0.57 -0.61 -0.62 0.00 0.00 178.44 176.65 1p68 h GLN 13 N -0.92 0.78 0.00 1.25 4.15 -1.21 0.14 115.11 119.30 1p68 h GLN 13 Ca -0.05 -0.05 -0.11 0.00 0.77 0.00 0.00 58.65 59.21 1p68 h GLN 13 Cb 0.81 -0.18 -0.02 0.00 0.21 0.00 0.00 27.48 28.31 1p68 h GLN 13 CO -0.06 0.52 -0.53 0.93 -1.93 0.00 0.00 178.83 177.75 1p68 h GLU 14 N 0.80 0.00 0.00 1.69 5.08 -0.56 -3.00 114.58 118.59 1p68 h GLU 14 Ca 0.43 0.00 -0.08 0.00 -1.00 0.00 0.00 59.36 58.71 1p68 h GLU 14 Cb 0.54 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.78 1p68 h GLU 14 CO -0.19 0.53 -0.36 -0.24 -1.00 0.00 0.00 179.01 177.75 1p68 h VAL 15 N 0.00 0.99 -0.81 3.13 3.04 0.35 -2.83 116.25 120.11 1p68 h VAL 15 Ca -0.01 -1.37 -0.03 0.00 -1.01 0.00 0.00 66.70 64.28 1p68 h VAL 15 Cb 1.23 1.80 -0.04 0.00 -2.01 0.00 0.00 31.29 32.27 1p68 h VAL 15 CO 0.07 0.35 0.37 -0.07 -1.01 0.00 0.00 177.57 177.28 1p68 h LEU 16 N 0.00 1.08 -1.03 3.16 -0.00 -1.14 -2.55 115.31 114.83 1p68 h LEU 16 Ca -0.00 -0.15 0.40 0.00 -0.00 0.00 0.00 57.88 58.13 1p68 h LEU 16 Cb 0.77 -0.28 -0.17 0.00 -0.00 0.00 0.00 40.66 40.98 1p68 h LEU 16 CO 0.05 0.92 0.57 0.50 -0.00 0.00 0.00 178.44 180.48 1p68 h LYS 17 N 1.16 0.08 -0.10 1.13 3.11 -1.60 1.25 116.57 121.61 1p68 h LYS 17 Ca 0.28 -0.00 -0.05 0.00 -2.81 0.00 0.00 60.65 58.06 1p68 h LYS 17 Cb 0.15 -0.02 -0.00 0.00 -1.00 0.00 0.00 32.23 31.36 1p68 h LYS 17 CO -0.03 0.05 -0.14 -0.91 -2.81 0.00 0.00 179.45 175.61 1p68 h ASN 18 N 0.08 0.30 -0.97 4.20 2.35 -1.62 -3.17 115.58 116.75 1p68 h ASN 18 Ca 0.82 -0.53 0.25 0.00 -0.55 0.00 0.00 56.30 56.30 1p68 h ASN 18 Cb 2.14 -0.08 -0.13 0.00 0.05 0.00 0.00 38.32 40.30 1p68 h ASN 18 CO -0.71 0.76 0.53 0.25 -1.65 0.00 0.00 177.43 176.62 1p68 h LEU 19 N -0.16 0.54 -1.08 1.61 6.46 0.16 0.67 115.31 123.51 1p68 h LEU 19 Ca 0.01 0.15 0.17 0.00 -0.12 0.00 0.00 57.88 58.09 1p68 h LEU 19 Cb 0.70 0.08 -0.09 0.00 -0.73 0.00 0.00 40.66 40.62 1p68 h LEU 19 CO 0.03 0.03 0.62 0.45 -0.62 0.00 0.00 178.44 178.95 1p68 h HIS 20 N 0.48 1.03 -0.14 1.25 3.86 -1.15 0.67 115.15 121.15 1p68 h HIS 20 Ca 0.64 0.03 0.00 0.00 -1.16 0.00 0.00 60.37 59.88 1p68 h HIS 20 Cb 1.26 -0.32 0.00 0.00 1.06 0.00 0.00 27.41 29.41 1p68 h HIS 20 CO -0.05 0.30 0.00 1.63 0.86 0.00 0.00 177.93 180.67 1p68 n LYS 21 N -4.68 1.53 -0.50 2.45 4.76 0.22 -3.88 118.16 118.06 1p68 n LYS 21 Ca 0.21 -0.80 0.00 0.00 -2.87 0.00 0.00 58.31 54.86 1p68 n LYS 21 Cb 0.51 -1.34 0.00 0.00 -1.84 0.00 0.00 35.03 32.36 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 0.03 0.00 0.03 4.39 3.02 -0.02 -4.90 115.26 117.80 1p68 n ASN 22 Ca 0.14 -1.35 -0.10 0.00 -0.03 0.00 0.00 54.58 53.25 1p68 n ASN 22 Cb 0.25 -0.07 -0.13 0.00 -0.61 0.00 0.00 39.78 39.22 1p68 n ASN 22 CO 0.00 0.00 0.00 4.11 -2.62 0.00 0.00 177.26 178.75 1p68 h TRP 23 N 0.00 0.09 0.00 3.10 5.08 0.09 -3.07 115.95 121.23 1p68 h TRP 23 Ca 0.00 -0.06 0.00 0.00 1.08 0.00 0.00 58.89 59.91 1p68 h TRP 23 Cb 1.14 -0.00 0.00 0.00 -3.00 0.00 0.00 29.16 27.30 1p68 h TRP 23 CO -0.15 1.08 0.00 1.58 -1.28 0.00 0.00 178.44 179.67 1p68 n HIS 24 N -3.25 -0.80 0.00 0.12 -0.00 -1.18 -3.53 115.22 106.58 1p68 n HIS 24 Ca -0.10 0.03 0.00 0.00 -0.00 0.00 0.00 57.72 57.65 1p68 n HIS 24 Cb 1.00 0.22 0.00 0.00 -0.00 0.00 0.00 29.99 31.21 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 -1.04 0.34 0.00 1.57 0.00 -1.26 -4.65 105.19 100.15 1p68 n GLY 25 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 1.79 5.48 0.07 -0.02 0.00 -1.25 -4.68 105.19 106.58 1p68 n GLY 26 Ca 0.00 -1.16 0.10 0.00 0.00 0.00 0.00 46.02 44.95 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 0.63 -0.00 1.61 4.81 -1.25 -3.86 118.16 120.09 1p68 n LYS 27 Ca 0.00 0.01 -0.10 0.00 -0.87 0.00 0.00 58.31 57.35 1p68 n LYS 27 Cb 0.00 -1.70 -0.03 0.00 0.02 0.00 0.00 35.03 33.32 1p68 n LYS 27 CO 0.00 0.00 0.00 -0.44 1.17 0.00 0.00 177.40 178.13 1p68 h ASP 28 N 0.00 -0.82 1.24 3.14 3.32 -1.96 1.34 116.42 122.68 1p68 h ASP 28 Ca -0.03 0.13 -0.15 0.00 0.02 0.00 0.00 57.03 57.00 1p68 h ASP 28 Cb 1.10 0.36 -0.02 0.00 0.22 0.00 0.00 39.33 40.99 1p68 h ASP 28 CO 0.01 -0.31 -0.70 0.78 -1.72 0.00 0.00 179.24 177.30 1p68 h ASN 29 N -0.32 0.00 0.82 6.45 2.35 -1.98 -3.21 115.58 119.68 1p68 h ASN 29 Ca 0.10 0.00 -0.15 0.00 -0.55 0.00 0.00 56.30 55.71 1p68 h ASN 29 Cb 0.48 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.83 1p68 h ASN 29 CO -0.33 0.70 -0.71 0.25 -1.65 0.00 0.00 177.43 175.69 1p68 h LEU 30 N 0.00 0.00 -1.18 1.61 7.12 -1.53 -3.18 115.31 118.15 1p68 h LEU 30 Ca -0.01 0.00 0.25 0.00 0.13 0.00 0.00 57.88 58.25 1p68 h LEU 30 Cb 1.51 0.00 -0.11 0.00 -0.53 0.00 0.00 40.66 41.53 1p68 h LEU 30 CO 0.09 0.71 0.63 -0.74 -0.13 0.00 0.00 178.44 179.00 1p68 h HIS 31 N 0.00 0.85 0.00 1.25 2.76 0.18 1.33 115.15 121.52 1p68 h HIS 31 Ca -0.01 0.03 -0.06 0.00 -2.20 0.00 0.00 60.37 58.13 1p68 h HIS 31 Cb 1.31 -0.25 -0.01 0.00 1.55 0.00 0.00 27.41 30.01 1p68 h HIS 31 CO 0.00 0.08 -0.28 -0.44 -1.30 0.00 0.00 177.93 175.99 1p68 h ASP 32 N 0.51 0.00 0.00 3.26 3.32 -1.72 -1.78 116.42 120.01 1p68 h ASP 32 Ca 0.61 0.00 -0.03 0.00 0.02 0.00 0.00 57.03 57.63 1p68 h ASP 32 Cb 1.32 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.86 1p68 h ASP 32 CO -0.38 0.28 -0.47 0.58 -1.72 0.00 0.00 179.24 177.54 1p68 h VAL 33 N 0.00 0.21 -0.03 -1.35 2.07 0.99 -3.32 116.25 114.82 1p68 h VAL 33 Ca -0.00 -1.22 0.01 0.00 0.82 0.00 0.00 66.70 66.30 1p68 h VAL 33 Cb 1.01 0.46 -0.00 0.00 -1.52 0.00 0.00 31.29 31.25 1p68 h VAL 33 CO 0.04 0.07 0.04 -0.78 0.02 0.00 0.00 177.57 176.96 1p68 h ASP 34 N -1.00 0.00 -0.65 0.57 3.58 0.11 0.91 116.42 119.94 1p68 h ASP 34 Ca -0.05 0.00 0.06 0.00 0.42 0.00 0.00 57.03 57.46 1p68 h ASP 34 Cb 0.52 0.00 -0.05 0.00 1.72 0.00 0.00 39.33 41.52 1p68 h ASP 34 CO -0.03 0.00 0.35 0.78 -2.88 0.00 0.00 179.24 177.46 1p68 h ASN 35 N 0.00 0.51 -0.14 2.28 4.21 -1.45 0.92 115.58 121.91 1p68 h ASN 35 Ca 0.01 0.03 0.02 0.00 1.21 0.00 0.00 56.30 57.58 1p68 h ASN 35 Cb 0.09 -0.07 -0.02 0.00 -1.12 0.00 0.00 38.32 37.20 1p68 h ASN 35 CO -0.00 0.33 -0.00 0.45 -1.29 0.00 0.00 177.43 176.92 1p68 h HIS 36 N 0.65 -0.01 0.25 1.19 3.86 -0.92 0.26 115.15 120.44 1p68 h HIS 36 Ca 0.29 0.01 -0.01 0.00 -1.16 0.00 0.00 60.37 59.50 1p68 h HIS 36 Cb 0.19 0.02 -0.00 0.00 1.06 0.00 0.00 27.41 28.68 1p68 h HIS 36 CO -0.08 -0.02 -0.17 1.25 0.86 0.00 0.00 177.93 179.77 1p68 h LEU 37 N 0.05 -0.43 -0.94 2.43 7.12 -0.90 -0.45 115.31 122.19 1p68 h LEU 37 Ca 0.07 0.03 0.26 0.00 0.13 0.00 0.00 57.88 58.36 1p68 h LEU 37 Cb 0.08 0.13 -0.14 0.00 -0.53 0.00 0.00 40.66 40.20 1p68 h LEU 37 CO -0.11 -0.25 0.43 -0.61 -0.13 0.00 0.00 178.44 177.77 1p68 h GLN 38 N -0.40 0.34 0.00 1.25 4.15 0.87 1.03 115.11 122.36 1p68 h GLN 38 Ca -0.03 -0.02 -0.05 0.00 0.77 0.00 0.00 58.65 59.31 1p68 h GLN 38 Cb 0.33 -0.08 -0.01 0.00 0.21 0.00 0.00 27.48 27.93 1p68 h GLN 38 CO 0.03 0.23 -0.26 -0.97 -1.93 0.00 0.00 178.83 175.93 1p68 h ASN 39 N 0.35 0.00 0.27 -0.69 -0.73 -0.30 -2.80 115.58 111.68 1p68 h ASN 39 Ca 0.62 0.00 -0.27 0.00 1.87 0.00 0.00 56.30 58.52 1p68 h ASN 39 Cb 1.28 0.00 0.02 0.00 0.27 0.00 0.00 38.32 39.88 1p68 h ASN 39 CO -0.58 0.26 -1.12 0.58 -0.37 0.00 0.00 177.43 176.20 1p68 h VAL 40 N 0.00 1.36 -1.05 2.57 2.07 0.28 -3.09 116.25 118.38 1p68 h VAL 40 Ca -0.00 -2.53 0.28 0.00 0.82 0.00 0.00 66.70 65.26 1p68 h VAL 40 Cb 0.62 2.61 -0.11 0.00 -1.52 0.00 0.00 31.29 32.90 1p68 h VAL 40 CO 0.03 0.76 0.66 -0.29 0.02 0.00 0.00 177.57 178.76 1p68 h ILE 41 N 0.24 0.49 -0.01 4.57 6.09 -0.77 0.68 117.51 128.79 1p68 h ILE 41 Ca -0.14 -0.14 -0.23 0.00 -1.37 0.00 0.00 64.86 62.98 1p68 h ILE 41 Cb 1.79 0.04 0.02 0.00 0.47 0.00 0.00 36.82 39.14 1p68 h ILE 41 CO 0.20 0.07 -0.90 -0.33 -3.07 0.00 0.00 178.15 174.13 1p68 h GLU 42 N 0.41 0.63 -0.02 2.19 4.39 -1.62 0.66 114.58 121.22 1p68 h GLU 42 Ca 0.63 -0.66 -0.01 0.00 0.34 0.00 0.00 59.36 59.66 1p68 h GLU 42 Cb 1.53 0.18 -0.00 0.00 -0.10 0.00 0.00 28.75 30.36 1p68 h GLU 42 CO -0.36 1.26 -0.01 -0.44 -1.16 0.00 0.00 179.01 178.30 1p68 h ASP 43 N 0.27 0.03 0.14 1.42 3.32 -0.13 0.84 116.42 122.31 1p68 h ASP 43 Ca -0.11 -0.00 -0.32 0.00 0.02 0.00 0.00 57.03 56.62 1p68 h ASP 43 Cb 1.57 -0.01 -0.00 0.00 0.22 0.00 0.00 39.33 41.11 1p68 h ASP 43 CO 0.18 0.05 -1.63 0.40 -1.72 0.00 0.00 179.24 176.52 1p68 h ILE 44 N 0.03 0.93 -0.52 0.35 2.04 0.22 -3.00 117.51 117.57 1p68 h ILE 44 Ca 0.01 -2.43 -0.02 0.00 1.00 0.00 0.00 64.86 63.42 1p68 h ILE 44 Cb 0.04 2.69 -0.02 0.00 -0.74 0.00 0.00 36.82 38.79 1p68 h ILE 44 CO 0.00 0.78 0.25 0.45 0.00 0.00 0.00 178.15 179.63 1p68 h HIS 45 N -0.11 0.75 0.00 1.37 3.86 0.94 0.04 115.15 122.00 1p68 h HIS 45 Ca -0.34 -0.04 0.00 0.00 -1.16 0.00 0.00 60.37 58.83 1p68 h HIS 45 Cb 1.92 -0.23 0.00 0.00 1.06 0.00 0.00 27.41 30.16 1p68 h HIS 45 CO 0.11 0.59 0.00 -0.25 0.86 0.00 0.00 177.93 179.24 1p68 n ASP 46 N -4.59 0.19 0.04 2.45 9.92 0.29 -2.98 116.55 121.86 1p68 n ASP 46 Ca 0.02 0.53 -0.22 0.00 -0.53 0.00 0.00 54.79 54.59 1p68 n ASP 46 Cb 0.12 -0.58 -0.14 0.00 -0.64 0.00 0.00 41.12 39.88 1p68 n ASP 46 CO 0.00 0.00 0.00 0.15 0.13 0.00 0.00 177.20 177.48 1p68 h PHE 47 N 0.00 0.58 -1.10 1.24 3.57 -0.97 -2.87 116.94 117.39 1p68 h PHE 47 Ca 0.00 -0.42 0.32 0.00 3.53 0.00 0.00 57.97 61.40 1p68 h PHE 47 Cb 0.39 -0.02 -0.04 0.00 2.79 0.00 0.00 35.95 39.06 1p68 h PHE 47 CO 0.00 1.60 0.96 1.98 -2.23 0.00 0.00 178.31 180.62 1p68 h MET 48 N -0.12 0.00 -0.67 1.11 4.05 -0.95 1.29 114.93 119.65 1p68 h MET 48 Ca -0.32 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.10 1p68 h MET 48 Cb 1.91 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 32.71 1p68 h MET 48 CO 0.12 0.00 0.00 1.04 0.23 0.00 0.00 176.91 178.30 1p68 n GLN 49 N -3.78 4.13 -2.29 0.39 6.02 -1.25 -4.14 117.38 116.45 1p68 n GLN 49 Ca 0.24 -2.52 -0.05 0.00 -0.01 0.00 0.00 57.00 54.66 1p68 n GLN 49 Cb 1.31 -2.12 0.00 0.00 1.02 0.00 0.00 30.24 30.46 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 0.50 0.33 2.14 1.08 0.00 0.44 -4.93 105.19 104.77 1p68 n GLY 50 Ca 0.22 -0.64 -0.27 0.00 0.00 0.00 0.00 46.02 45.34 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 -0.94 5.06 0.00 -0.02 0.00 -1.08 -4.37 105.19 103.84 1p68 n GLY 51 Ca -0.03 -1.76 0.00 0.00 0.00 0.00 0.00 46.02 44.22 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 -0.33 1.69 3.56 -0.02 0.00 -1.26 -4.60 105.19 104.23 1p68 n GLY 52 Ca 0.48 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 46.21 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 -1.69 1.71 -1.32 1.61 1.04 -1.26 -2.63 113.70 111.15 1p68 s SER 53 Ca 0.00 1.73 -0.03 0.00 0.48 0.00 0.00 55.95 58.14 1p68 s SER 53 Cb 0.00 -2.38 -0.00 0.00 0.10 0.00 0.00 66.02 63.73 1p68 s SER 53 CO 0.00 -3.78 0.60 0.61 0.98 0.00 0.00 173.24 171.65 1p68 n GLY 54 N 0.51 -0.36 0.00 7.32 0.00 -1.26 -4.54 105.19 106.85 1p68 n GLY 54 Ca 0.06 0.18 0.00 0.00 0.00 0.00 0.00 46.02 46.26 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 -1.74 0.46 0.10 -0.02 0.00 -1.25 -4.98 105.19 97.76 1p68 n GLY 55 Ca -0.28 -0.03 -0.01 0.00 0.00 0.00 0.00 46.02 45.71 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 0.00 0.00 1.61 5.09 -1.74 -3.32 116.57 118.21 1p68 h LYS 56 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.74 1p68 h LYS 56 Cb 0.00 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.33 1p68 h LYS 56 CO 0.00 0.36 0.00 -0.11 -2.09 0.00 0.00 179.45 177.61 1p68 n LEU 57 N -2.96 0.00 -0.09 7.07 7.94 -1.26 0.46 117.00 128.15 1p68 n LEU 57 Ca -0.08 0.41 -0.19 0.00 -1.11 0.00 0.00 56.01 55.03 1p68 n LEU 57 Cb 0.85 -0.41 -0.12 0.00 0.53 0.00 0.00 43.42 44.27 1p68 n LEU 57 CO 0.43 -0.20 -0.21 0.06 -1.11 0.00 0.00 177.39 176.36 1p68 h GLN 58 N 0.00 0.00 0.07 1.96 3.07 -1.98 -2.90 115.11 115.34 1p68 h GLN 58 Ca 0.00 -0.01 -0.30 0.00 0.09 0.00 0.00 58.65 58.43 1p68 h GLN 58 Cb 0.21 0.00 -0.02 0.00 0.08 0.00 0.00 27.48 27.74 1p68 h GLN 58 CO 0.00 1.00 -1.62 0.93 0.09 0.00 0.00 178.83 179.23 1p68 h GLU 59 N -0.99 0.15 0.00 0.06 5.08 -1.71 -3.34 114.58 113.83 1p68 h GLU 59 Ca -0.23 -0.25 -0.14 0.00 -1.00 0.00 0.00 59.36 57.74 1p68 h GLU 59 Cb 1.21 0.09 -0.02 0.00 0.50 0.00 0.00 28.75 30.53 1p68 h GLU 59 CO -0.13 0.92 -0.68 1.98 -1.00 0.00 0.00 179.01 180.10 1p68 h MET 60 N 0.04 0.00 -0.14 2.33 4.05 -0.20 -3.23 114.93 117.78 1p68 h MET 60 Ca -0.27 0.00 0.03 0.00 -0.28 0.00 0.00 59.70 59.19 1p68 h MET 60 Cb 2.00 0.00 -0.04 0.00 -0.80 0.00 0.00 31.60 32.76 1p68 h MET 60 CO 0.12 0.68 -0.08 1.98 0.23 0.00 0.00 176.91 179.83 1p68 h MET 61 N 0.00 -0.08 -0.00 0.39 1.85 -1.59 0.65 114.93 116.15 1p68 h MET 61 Ca -0.01 0.01 0.00 0.00 -0.61 0.00 0.00 59.70 59.09 1p68 h MET 61 Cb 1.23 0.02 -0.00 0.00 0.43 0.00 0.00 31.60 33.28 1p68 h MET 61 CO 0.09 -0.05 0.03 0.87 -0.40 0.00 0.00 176.91 177.44 1p68 h LYS 62 N -0.08 0.00 -0.08 0.39 1.57 -1.69 -0.55 116.57 116.13 1p68 h LYS 62 Ca 0.08 0.00 -0.15 0.00 -1.87 0.00 0.00 60.65 58.71 1p68 h LYS 62 Cb 0.20 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.50 1p68 h LYS 62 CO -0.19 0.00 -0.60 1.49 -0.57 0.00 0.00 179.45 179.59 1p68 h GLU 63 N 0.00 0.28 0.00 3.15 4.81 -0.92 0.41 114.58 122.31 1p68 h GLU 63 Ca 0.00 -0.19 -0.14 0.00 -0.13 0.00 0.00 59.36 58.90 1p68 h GLU 63 Cb 0.05 0.03 -0.02 0.00 0.63 0.00 0.00 28.75 29.44 1p68 h GLU 63 CO -0.00 0.79 -0.92 0.27 -0.73 0.00 0.00 179.01 178.43 1p68 h PHE 64 N 0.21 0.00 0.12 0.92 -5.15 -0.90 -3.31 116.94 108.83 1p68 h PHE 64 Ca -0.00 0.00 -0.29 0.00 -0.20 0.00 0.00 57.97 57.47 1p68 h PHE 64 Cb 1.10 0.00 -0.00 0.00 0.22 0.00 0.00 35.95 37.27 1p68 h PHE 64 CO 0.02 0.58 -1.41 0.37 -2.00 0.00 0.00 178.31 175.87 1p68 h GLN 65 N 0.00 0.26 -0.62 6.09 -0.00 -1.28 -3.29 115.11 116.27 1p68 h GLN 65 Ca -0.07 -0.44 0.14 0.00 -0.00 0.00 0.00 58.65 58.28 1p68 h GLN 65 Cb 1.50 0.16 -0.03 0.00 0.00 0.00 0.00 27.48 29.11 1p68 h GLN 65 CO 0.06 1.15 0.42 1.96 0.00 0.00 0.00 178.83 182.43 1p68 h GLN 66 N 0.07 0.24 -0.90 1.69 7.50 -0.26 0.13 115.11 123.59 1p68 h GLN 66 Ca -0.20 -0.01 0.03 0.00 0.50 0.00 0.00 58.65 58.97 1p68 h GLN 66 Cb 2.00 -0.06 -0.05 0.00 0.05 0.00 0.00 27.48 29.42 1p68 h GLN 66 CO 0.18 0.16 0.59 0.28 -1.50 0.00 0.00 178.83 178.54 1p68 h VAL 67 N 0.25 1.16 0.00 -0.54 2.07 -1.65 0.37 116.25 117.90 1p68 h VAL 67 Ca 0.30 -0.39 0.00 0.00 0.82 0.00 0.00 66.70 67.43 1p68 h VAL 67 Cb 0.82 -0.07 0.00 0.00 -1.52 0.00 0.00 31.29 30.52 1p68 h VAL 67 CO -0.06 0.21 0.00 0.18 0.02 0.00 0.00 177.57 177.91 1p68 n LEU 68 N -4.44 0.00 0.02 2.57 4.32 0.43 -3.25 117.00 116.65 1p68 n LEU 68 Ca 0.12 0.22 -0.07 0.00 -0.02 0.00 0.00 56.01 56.25 1p68 n LEU 68 Cb 0.10 -0.22 -0.05 0.00 -1.62 0.00 0.00 43.42 41.63 1p68 n LEU 68 CO 0.35 -0.01 0.22 -0.78 -1.22 0.00 0.00 177.39 175.94 1p68 h ASP 69 N 0.00 -0.14 -0.87 -1.43 1.82 0.07 1.26 116.42 117.13 1p68 h ASP 69 Ca 0.00 -0.26 0.15 0.00 -0.39 0.00 0.00 57.03 56.52 1p68 h ASP 69 Cb 0.20 0.04 -0.07 0.00 0.68 0.00 0.00 39.33 40.18 1p68 h ASP 69 CO 0.00 0.44 0.56 -0.08 -1.61 0.00 0.00 179.24 178.56 1p68 h GLU 70 N -0.99 0.62 0.01 0.28 4.57 -1.56 0.11 114.58 117.62 1p68 h GLU 70 Ca -0.02 -0.04 -0.00 0.00 -1.18 0.00 0.00 59.36 58.13 1p68 h GLU 70 Cb 0.39 -0.14 0.00 0.00 -0.16 0.00 0.00 28.75 28.85 1p68 h GLU 70 CO 0.03 0.41 -0.00 1.25 -1.18 0.00 0.00 179.01 179.51 1p68 h LEU 71 N 0.64 -0.01 -1.82 1.64 5.85 -1.57 -3.24 115.31 116.79 1p68 h LEU 71 Ca 0.44 0.00 0.18 0.00 0.84 0.00 0.00 57.88 59.33 1p68 h LEU 71 Cb 0.76 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.77 1p68 h LEU 71 CO -0.19 0.01 0.63 -1.13 -0.34 0.00 0.00 178.44 177.41 1p68 h ASN 72 N -0.04 0.00 -0.22 1.25 -0.73 0.17 1.09 115.58 117.10 1p68 h ASN 72 Ca -0.00 0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.17 1p68 h ASN 72 Cb 0.01 0.00 0.00 0.00 0.27 0.00 0.00 38.32 38.60 1p68 h ASN 72 CO 0.00 0.00 0.00 -3.20 -0.37 0.00 0.00 177.43 173.86 1p68 n ASN 73 N -3.68 1.37 -1.84 1.15 5.15 0.39 -3.99 115.26 113.81 1p68 n ASN 73 Ca 0.12 -1.86 -0.03 0.00 -0.60 0.00 0.00 54.58 52.21 1p68 n ASN 73 Cb 0.85 -0.14 0.02 0.00 -0.53 0.00 0.00 39.78 39.98 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 0.20 -0.59 -1.53 1.20 8.25 0.37 -5.03 115.22 118.09 1p68 n HIS 74 Ca 0.12 -1.09 -0.18 0.00 -0.26 0.00 0.00 57.72 56.30 1p68 n HIS 74 Cb 0.24 0.71 -0.14 0.00 1.12 0.00 0.00 29.99 31.93 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 -0.54 0.41 -3.48 2.41 7.99 -0.69 -3.09 117.00 120.00 1p68 n LEU 75 Ca -0.17 -1.05 -0.39 0.00 -0.01 0.00 0.00 56.01 54.40 1p68 n LEU 75 Cb 0.83 -1.17 -0.07 0.00 -0.11 0.00 0.00 43.42 42.89 1p68 n LEU 75 CO -0.11 -2.09 1.80 0.00 -1.51 0.00 0.00 177.39 175.48 1p68 n GLN 76 N 7.41 0.84 -2.38 3.23 10.64 -1.16 -3.99 117.38 131.98 1p68 n GLN 76 Ca 0.56 -1.37 -0.18 0.00 -1.83 0.00 0.00 57.00 54.18 1p68 n GLN 76 Cb 0.30 -2.64 -0.01 0.00 -0.86 0.00 0.00 30.24 27.03 1p68 n GLN 76 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 1p68 n GLY 77 N 4.60 -0.42 2.66 2.61 0.00 -1.26 -4.87 105.19 108.50 1p68 n GLY 77 Ca 0.44 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.37 1p68 n GLY 77 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1p68 n GLY 78 N -0.93 2.33 0.37 -0.02 0.00 -1.26 -4.91 105.19 100.77 1p68 n GLY 78 Ca -0.22 -1.44 0.12 0.00 0.00 0.00 0.00 46.02 44.48 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 2.78 0.76 -1.03 1.61 1.57 -1.87 -0.33 116.57 120.05 1p68 h LYS 79 Ca -0.05 -0.05 0.28 0.00 -1.87 0.00 0.00 60.65 58.97 1p68 h LYS 79 Cb 1.21 -0.17 -0.06 0.00 0.08 0.00 0.00 32.23 33.28 1p68 h LYS 79 CO 0.45 0.50 0.71 1.25 -0.57 0.00 0.00 179.45 181.79 1p68 h HIS 80 N 0.78 0.26 0.00 -1.35 2.76 -1.98 0.75 115.15 116.37 1p68 h HIS 80 Ca 0.53 0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.70 1p68 h HIS 80 Cb 0.79 -0.07 0.00 0.00 1.55 0.00 0.00 27.41 29.68 1p68 h HIS 80 CO -0.00 0.03 0.00 2.41 -1.30 0.00 0.00 177.93 179.07 1p68 n THR 81 N -4.37 0.00 -0.34 6.26 -1.04 -0.14 -2.93 114.28 111.72 1p68 n THR 81 Ca 0.23 0.84 0.17 0.00 -2.04 0.00 0.00 64.05 63.25 1p68 n THR 81 Cb 1.00 -1.65 0.39 0.00 -1.82 0.00 0.00 70.33 68.25 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 0.59 -0.94 12.58 2.07 -1.55 0.39 116.25 129.39 1p68 h VAL 82 Ca 0.00 -0.20 0.22 0.00 0.82 0.00 0.00 66.70 67.53 1p68 h VAL 82 Cb 0.00 -0.06 -0.12 0.00 -1.52 0.00 0.00 31.29 29.59 1p68 h VAL 82 CO 0.00 0.11 0.49 0.45 0.02 0.00 0.00 177.57 178.64 1p68 h HIS 83 N 0.60 0.83 0.00 1.57 3.86 0.44 3.91 115.15 126.35 1p68 h HIS 83 Ca 0.61 0.04 -0.15 0.00 -1.16 0.00 0.00 60.37 59.71 1p68 h HIS 83 Cb 1.18 -0.22 -0.02 0.00 1.06 0.00 0.00 27.41 29.41 1p68 h HIS 83 CO -0.00 0.05 -0.73 1.25 0.86 0.00 0.00 177.93 179.35 1p68 h HIS 84 N 0.52 0.00 0.06 2.45 2.76 -0.13 -1.90 115.15 118.92 1p68 h HIS 84 Ca 0.58 0.00 -0.29 0.00 -2.20 0.00 0.00 60.37 58.46 1p68 h HIS 84 Cb 1.05 0.00 -0.02 0.00 1.55 0.00 0.00 27.41 29.98 1p68 h HIS 84 CO -0.07 0.73 -1.52 -0.84 -1.30 0.00 0.00 177.93 174.93 1p68 h ILE 85 N 0.00 1.13 -0.06 6.26 3.07 0.14 -3.02 117.51 125.03 1p68 h ILE 85 Ca -0.01 -2.85 -0.17 0.00 1.55 0.00 0.00 64.86 63.38 1p68 h ILE 85 Cb 1.39 2.66 0.01 0.00 -0.27 0.00 0.00 36.82 40.61 1p68 h ILE 85 CO 0.10 0.76 -0.62 1.05 -1.05 0.00 0.00 178.15 178.39 1p68 h GLU 86 N 0.04 0.53 0.00 0.16 4.11 0.70 1.06 114.58 121.18 1p68 h GLU 86 Ca -0.22 -0.49 -0.02 0.00 0.07 0.00 0.00 59.36 58.70 1p68 h GLU 86 Cb 1.97 0.12 -0.00 0.00 0.50 0.00 0.00 28.75 31.34 1p68 h GLU 86 CO 0.13 1.12 -0.12 1.96 0.07 0.00 0.00 179.01 182.17 1p68 h GLN 87 N 0.12 0.00 0.00 1.06 7.50 -1.49 0.99 115.11 123.30 1p68 h GLN 87 Ca -0.06 0.00 -0.02 0.00 0.50 0.00 0.00 58.65 59.07 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 0.12 0.12 -0.21 -0.91 -1.50 0.00 0.00 178.83 176.45 1p68 h ASN 88 N 0.00 0.00 0.10 1.46 -0.26 -1.38 -3.05 115.58 112.45 1p68 h ASN 88 Ca -0.00 -0.25 -0.00 0.00 -0.56 0.00 0.00 56.30 55.48 1p68 h ASN 88 Cb 0.21 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 37.47 1p68 h ASN 88 CO 0.02 0.74 -0.05 0.40 -1.06 0.00 0.00 177.43 177.48 1p68 h ILE 89 N -1.00 1.01 -0.06 2.81 2.04 0.13 0.26 117.51 122.70 1p68 h ILE 89 Ca -0.03 -0.39 0.02 0.00 1.00 0.00 0.00 64.86 65.46 1p68 h ILE 89 Cb 0.43 1.26 -0.00 0.00 -0.74 0.00 0.00 36.82 37.76 1p68 h ILE 89 CO -0.02 0.09 0.06 0.11 0.00 0.00 0.00 178.15 178.39 1p68 h LYS 90 N -0.31 0.00 -0.01 2.37 1.79 0.87 0.69 116.57 121.97 1p68 h LYS 90 Ca -0.01 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.46 1p68 h LYS 90 Cb 0.25 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.90 1p68 h LYS 90 CO 0.02 0.00 -0.12 -1.91 -1.08 0.00 0.00 179.45 176.36 1p68 n GLU 91 N -4.15 1.33 -0.00 3.15 2.13 -0.87 -3.96 120.64 118.27 1p68 n GLU 91 Ca -0.01 -0.80 -0.17 0.00 0.66 0.00 0.00 57.16 56.83 1p68 n GLU 91 Cb 0.16 -1.48 -0.13 0.00 0.27 0.00 0.00 31.44 30.25 1p68 n GLU 91 CO 0.00 0.00 0.00 0.82 -0.41 0.00 0.00 177.13 177.54 1p68 h ILE 92 N 1.96 1.58 -0.57 6.31 5.03 0.40 -3.20 117.51 129.03 1p68 h ILE 92 Ca 0.00 -2.29 0.16 0.00 -0.12 0.00 0.00 64.86 62.62 1p68 h ILE 92 Cb 0.53 3.07 -0.02 0.00 -3.03 0.00 0.00 36.82 37.37 1p68 h ILE 92 CO 0.00 0.63 0.50 2.19 -0.68 0.00 0.00 178.15 180.79 1p68 h PHE 93 N -0.53 0.00 0.45 1.37 -0.00 -1.64 0.25 116.94 116.84 1p68 h PHE 93 Ca -0.07 0.00 -0.02 0.00 -0.00 0.00 0.00 57.97 57.88 1p68 h PHE 93 Cb 1.29 0.00 0.00 0.00 -0.00 0.00 0.00 35.95 37.24 1p68 h PHE 93 CO 0.21 0.00 -0.22 1.25 -0.00 0.00 0.00 178.31 179.55 1p68 h HIS 94 N 0.00 -0.56 0.00 6.09 2.76 -1.74 1.04 115.15 122.73 1p68 h HIS 94 Ca 0.27 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.43 1p68 h HIS 94 Cb 1.27 0.19 0.00 0.00 1.55 0.00 0.00 27.41 30.41 1p68 h HIS 94 CO 0.00 -0.35 0.00 1.58 -1.30 0.00 0.00 177.93 177.86 1p68 n HIS 95 N -4.05 0.24 -0.03 5.26 -0.00 -0.81 0.21 115.22 116.04 1p68 n HIS 95 Ca -0.07 0.12 -0.02 0.00 0.46 0.00 0.00 57.72 58.20 1p68 n HIS 95 Cb 0.24 -0.69 -0.01 0.00 -0.12 0.00 0.00 29.99 29.41 1p68 n HIS 95 CO 0.00 0.00 0.00 -0.07 0.46 0.00 0.00 176.34 176.73 1p68 h LEU 96 N 0.00 0.00 -1.01 0.27 3.38 -0.52 -3.22 115.31 114.21 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 0.04 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.79 1p68 h LEU 96 CO 0.00 0.34 0.00 1.21 0.09 0.00 0.00 178.44 180.08 1p68 n GLU 97 N -3.34 0.15 0.11 1.13 2.13 0.35 -1.03 120.64 120.15 1p68 n GLU 97 Ca -0.03 0.53 0.02 0.00 0.66 0.00 0.00 57.16 58.35 1p68 n GLU 97 Cb 0.11 -1.88 -0.00 0.00 0.27 0.00 0.00 31.44 29.94 1p68 n GLU 97 CO 0.00 0.00 0.00 1.49 -0.41 0.00 0.00 177.13 178.21 1p68 h GLU 98 N 0.00 0.00 0.40 5.31 4.81 -0.39 -2.57 114.58 122.14 1p68 h GLU 98 Ca 0.00 0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 59.21 1p68 h GLU 98 Cb 0.15 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.53 1p68 h GLU 98 CO 0.00 0.41 -0.19 1.25 -0.73 0.00 0.00 179.01 179.74 1p68 h LEU 99 N 0.00 -0.45 -1.32 1.64 5.85 -1.09 -1.55 115.31 118.40 1p68 h LEU 99 Ca -0.05 0.02 -0.06 0.00 0.84 0.00 0.00 57.88 58.62 1p68 h LEU 99 Cb 1.41 0.12 -0.01 0.00 0.37 0.00 0.00 40.66 42.55 1p68 h LEU 99 CO 0.06 -0.09 -0.22 0.58 -0.34 0.00 0.00 178.44 178.42 1p68 h VAL 100 N -1.00 1.21 -0.98 1.05 2.07 -1.71 -2.52 116.25 114.37 1p68 h VAL 100 Ca -0.05 -0.98 -0.56 0.00 0.82 0.00 0.00 66.70 65.93 1p68 h VAL 100 Cb 0.41 1.38 -0.30 0.00 -1.52 0.00 0.00 31.29 31.26 1p68 h VAL 100 CO 0.09 0.29 0.69 1.57 0.02 0.00 0.00 177.57 180.23 1p68 n HIS 101 N -4.21 3.07 1.52 1.57 -0.00 -0.97 -4.95 115.22 111.26 1p68 n HIS 101 Ca -0.01 -2.17 0.14 0.00 0.46 0.00 0.00 57.72 56.14 1p68 n HIS 101 Cb 0.32 -1.07 0.54 0.00 -0.12 0.00 0.00 29.99 29.67 1p68 n HIS 101 CO 0.00 0.00 0.00 -2.13 0.46 0.00 0.00 176.34 174.67