#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 -0.14 -0.11 1.12 2.02 -1.18 -4.96 117.35 114.11 1p68 s TYR 2 Ca 0.00 -1.17 0.04 0.00 -0.37 0.00 0.00 57.07 55.57 1p68 s TYR 2 Cb 0.00 -0.43 -0.05 0.00 -0.40 0.00 0.00 41.96 41.08 1p68 s TYR 2 CO 0.00 -0.98 0.13 0.41 -1.57 0.00 0.00 175.55 173.54 1p68 n GLY 3 N 3.71 0.29 0.26 0.71 0.00 -1.26 -2.53 105.19 106.36 1p68 n GLY 3 Ca 0.17 -0.10 0.16 0.00 0.00 0.00 0.00 46.02 46.24 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 -0.27 1.61 1.63 -1.94 -2.76 116.57 114.84 1p68 h LYS 4 Ca 0.00 0.00 0.08 0.00 -0.85 0.00 0.00 60.65 59.88 1p68 h LYS 4 Cb 0.13 0.00 -0.01 0.00 -0.60 0.00 0.00 32.23 31.75 1p68 h LYS 4 CO 0.00 0.00 0.46 1.25 -3.45 0.00 0.00 179.45 177.71 1p68 h LEU 5 N 0.00 0.00 -0.95 5.20 7.12 -1.95 0.81 115.31 125.54 1p68 h LEU 5 Ca 0.00 0.00 -0.08 0.00 0.13 0.00 0.00 57.88 57.93 1p68 h LEU 5 Cb 0.63 0.00 -0.02 0.00 -0.53 0.00 0.00 40.66 40.75 1p68 h LEU 5 CO 0.00 0.00 -0.06 -1.13 -0.13 0.00 0.00 178.44 177.12 1p68 h ASN 6 N 0.00 0.67 -1.07 1.25 -0.73 -1.83 -0.64 115.58 113.24 1p68 h ASN 6 Ca 0.13 -0.17 0.28 0.00 1.87 0.00 0.00 56.30 58.41 1p68 h ASN 6 Cb 1.05 -0.18 -0.09 0.00 0.27 0.00 0.00 38.32 39.37 1p68 h ASN 6 CO -0.00 0.78 0.69 -0.78 -0.37 0.00 0.00 177.43 177.75 1p68 h ASP 7 N 0.65 0.39 0.65 1.15 1.82 0.45 1.22 116.42 122.75 1p68 h ASP 7 Ca 0.12 0.08 -0.25 0.00 -0.39 0.00 0.00 57.03 56.59 1p68 h ASP 7 Cb 0.49 0.02 -0.04 0.00 0.68 0.00 0.00 39.33 40.47 1p68 h ASP 7 CO 0.03 0.06 -1.50 0.25 -1.61 0.00 0.00 179.24 176.47 1p68 h LEU 8 N 0.34 0.00 -0.94 2.28 7.12 -1.49 -3.33 115.31 119.29 1p68 h LEU 8 Ca 0.60 0.00 -0.09 0.00 0.13 0.00 0.00 57.88 58.53 1p68 h LEU 8 Cb 1.63 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 41.75 1p68 h LEU 8 CO -0.28 0.90 -0.41 0.25 -0.13 0.00 0.00 178.44 178.77 1p68 h LEU 9 N 0.00 0.00 -0.43 2.25 6.46 0.21 -3.17 115.31 120.64 1p68 h LEU 9 Ca -0.21 0.00 0.02 0.00 -0.12 0.00 0.00 57.88 57.57 1p68 h LEU 9 Cb 1.87 0.00 -0.03 0.00 -0.73 0.00 0.00 40.66 41.77 1p68 h LEU 9 CO 0.08 0.41 0.24 -0.08 -0.62 0.00 0.00 178.44 178.47 1p68 h GLU 10 N 0.00 0.46 -1.04 1.25 4.81 0.97 -2.31 114.58 118.73 1p68 h GLU 10 Ca -0.00 -0.03 0.29 0.00 -0.13 0.00 0.00 59.36 59.49 1p68 h GLU 10 Cb 0.91 -0.10 -0.13 0.00 0.63 0.00 0.00 28.75 30.06 1p68 h GLU 10 CO 0.05 0.31 0.62 0.22 -0.73 0.00 0.00 179.01 179.48 1p68 h ASP 11 N 0.48 0.54 0.74 1.04 3.58 -1.72 -1.13 116.42 119.95 1p68 h ASP 11 Ca 0.17 0.15 -0.03 0.00 0.42 0.00 0.00 57.03 57.74 1p68 h ASP 11 Cb 0.04 0.08 0.00 0.00 1.72 0.00 0.00 39.33 41.17 1p68 h ASP 11 CO -0.10 -0.02 -0.42 0.25 -2.88 0.00 0.00 179.24 176.07 1p68 h LEU 12 N 0.41 -1.05 -1.51 2.28 6.46 -1.57 0.88 115.31 121.20 1p68 h LEU 12 Ca 0.69 0.05 0.20 0.00 -0.12 0.00 0.00 57.88 58.70 1p68 h LEU 12 Cb 1.56 0.30 -0.07 0.00 -0.73 0.00 0.00 40.66 41.72 1p68 h LEU 12 CO -0.49 -0.67 0.59 -0.61 -0.62 0.00 0.00 178.44 176.64 1p68 h GLN 13 N -1.08 0.40 0.00 1.25 4.15 -1.27 0.56 115.11 119.12 1p68 h GLN 13 Ca -0.10 -0.02 -0.18 0.00 0.77 0.00 0.00 58.65 59.12 1p68 h GLN 13 Cb 0.86 -0.09 -0.03 0.00 0.21 0.00 0.00 27.48 28.43 1p68 h GLN 13 CO 0.12 0.26 -0.84 0.93 -1.93 0.00 0.00 178.83 177.38 1p68 h GLU 14 N 0.41 0.00 -0.31 1.69 5.08 -0.89 -3.11 114.58 117.45 1p68 h GLU 14 Ca 0.46 0.00 -0.06 0.00 -1.00 0.00 0.00 59.36 58.76 1p68 h GLU 14 Cb 1.14 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.38 1p68 h GLU 14 CO -0.17 0.84 -0.08 -0.24 -1.00 0.00 0.00 179.01 178.36 1p68 h VAL 15 N 0.00 1.22 -0.76 3.13 3.04 0.61 -2.13 116.25 121.35 1p68 h VAL 15 Ca -0.01 -0.94 0.07 0.00 -1.01 0.00 0.00 66.70 64.81 1p68 h VAL 15 Cb 1.51 1.07 -0.05 0.00 -2.01 0.00 0.00 31.29 31.82 1p68 h VAL 15 CO 0.11 0.31 0.50 -0.07 -1.01 0.00 0.00 177.57 177.41 1p68 h LEU 16 N 0.48 0.69 -0.93 3.16 -0.00 -1.10 -1.70 115.31 115.91 1p68 h LEU 16 Ca 0.09 0.01 0.27 0.00 -0.00 0.00 0.00 57.88 58.25 1p68 h LEU 16 Cb 0.44 -0.14 -0.16 0.00 -0.00 0.00 0.00 40.66 40.80 1p68 h LEU 16 CO 0.02 0.43 0.17 0.50 -0.00 0.00 0.00 178.44 179.56 1p68 h LYS 17 N 0.77 0.09 -0.30 1.13 3.64 -1.47 1.12 116.57 121.54 1p68 h LYS 17 Ca 0.34 -0.01 -0.07 0.00 -1.27 0.00 0.00 60.65 59.64 1p68 h LYS 17 Cb 0.31 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.10 1p68 h LYS 17 CO -0.12 0.06 -0.07 -0.91 -2.27 0.00 0.00 179.45 176.14 1p68 h ASN 18 N 0.09 0.59 -0.88 4.20 2.35 -1.46 -2.87 115.58 117.60 1p68 h ASN 18 Ca 0.60 -0.36 0.18 0.00 -0.55 0.00 0.00 56.30 56.17 1p68 h ASN 18 Cb 1.26 -0.16 -0.07 0.00 0.05 0.00 0.00 38.32 39.41 1p68 h ASN 18 CO -0.78 0.81 0.58 0.25 -1.65 0.00 0.00 177.43 176.63 1p68 h LEU 19 N 0.35 0.48 -1.84 1.61 6.46 0.12 0.11 115.31 122.61 1p68 h LEU 19 Ca 0.08 0.04 0.13 0.00 -0.12 0.00 0.00 57.88 58.01 1p68 h LEU 19 Cb 0.55 -0.05 -0.03 0.00 -0.73 0.00 0.00 40.66 40.40 1p68 h LEU 19 CO 0.03 0.21 0.40 0.45 -0.62 0.00 0.00 178.44 178.91 1p68 h HIS 20 N 0.49 0.19 -0.01 1.25 3.86 -0.49 1.21 115.15 121.65 1p68 h HIS 20 Ca 0.45 0.01 0.00 0.00 -1.16 0.00 0.00 60.37 59.67 1p68 h HIS 20 Cb 1.00 -0.06 0.00 0.00 1.06 0.00 0.00 27.41 29.41 1p68 h HIS 20 CO -0.00 0.08 -0.33 1.63 0.86 0.00 0.00 177.93 180.17 1p68 n LYS 21 N -4.43 1.06 0.00 2.45 4.76 0.02 -4.20 118.16 117.82 1p68 n LYS 21 Ca 0.10 -0.75 0.00 0.00 -2.87 0.00 0.00 58.31 54.79 1p68 n LYS 21 Cb 0.52 -1.48 0.00 0.00 -1.84 0.00 0.00 35.03 32.23 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 -0.32 1.14 -0.27 4.39 3.02 -0.27 -4.41 115.26 118.55 1p68 n ASN 22 Ca 0.11 -0.18 -0.01 0.00 -0.03 0.00 0.00 54.58 54.47 1p68 n ASN 22 Cb 0.40 0.60 0.18 0.00 -0.61 0.00 0.00 39.78 40.35 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 1.07 0.00 3.10 5.08 0.12 -2.00 115.95 123.32 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 0.00 -0.35 0.00 0.00 -3.00 0.00 0.00 29.16 25.81 1p68 h TRP 23 CO 0.00 0.70 0.00 1.58 -1.28 0.00 0.00 178.44 179.44 1p68 n HIS 24 N -4.38 -0.52 0.00 0.12 -0.00 -1.20 -3.50 115.22 105.75 1p68 n HIS 24 Ca 0.09 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.81 1p68 n HIS 24 Cb 0.06 0.10 0.00 0.00 -0.00 0.00 0.00 29.99 30.15 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 -1.07 3.84 0.89 1.57 0.00 -1.26 -4.65 105.19 104.51 1p68 n GLY 25 Ca 0.00 -0.49 0.00 0.00 0.00 0.00 0.00 46.02 45.53 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 -1.66 0.42 -0.02 0.00 -1.26 -4.66 105.19 98.01 1p68 n GLY 26 Ca 0.00 -0.57 0.23 0.00 0.00 0.00 0.00 46.02 45.68 1p68 n GLY 26 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1p68 h LYS 27 N 0.00 0.00 -0.44 1.61 3.64 -1.99 0.41 116.57 119.80 1p68 h LYS 27 Ca 0.00 0.00 0.13 0.00 -1.27 0.00 0.00 60.65 59.51 1p68 h LYS 27 Cb 0.00 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 31.80 1p68 h LYS 27 CO 0.00 0.00 0.32 -0.44 -2.27 0.00 0.00 179.45 177.06 1p68 h ASP 28 N 0.00 0.00 0.40 4.20 3.32 -1.95 1.03 116.42 123.43 1p68 h ASP 28 Ca 0.28 0.00 -0.31 0.00 0.02 0.00 0.00 57.03 57.01 1p68 h ASP 28 Cb 1.49 -0.00 -0.02 0.00 0.22 0.00 0.00 39.33 41.02 1p68 h ASP 28 CO -0.00 0.00 -1.67 -1.13 -1.72 0.00 0.00 179.24 174.72 1p68 h ASN 29 N 0.00 0.29 0.35 6.45 -0.73 -0.43 -3.34 115.58 118.17 1p68 h ASN 29 Ca 0.21 -0.49 -0.15 0.00 1.87 0.00 0.00 56.30 57.74 1p68 h ASN 29 Cb 0.83 -0.09 -0.01 0.00 0.27 0.00 0.00 38.32 39.32 1p68 h ASN 29 CO -0.00 1.42 -0.60 0.25 -0.37 0.00 0.00 177.43 178.13 1p68 h LEU 30 N 0.05 0.28 -1.38 0.34 7.12 -1.03 -3.07 115.31 117.63 1p68 h LEU 30 Ca -0.29 -0.16 0.23 0.00 0.13 0.00 0.00 57.88 57.80 1p68 h LEU 30 Cb 2.01 -0.08 -0.08 0.00 -0.53 0.00 0.00 40.66 41.98 1p68 h LEU 30 CO 0.12 0.81 0.64 0.45 -0.13 0.00 0.00 178.44 180.34 1p68 h HIS 31 N 0.19 0.66 0.00 1.25 3.86 0.91 0.91 115.15 122.92 1p68 h HIS 31 Ca -0.01 0.02 -0.10 0.00 -1.16 0.00 0.00 60.37 59.12 1p68 h HIS 31 Cb 1.10 -0.20 -0.01 0.00 1.06 0.00 0.00 27.41 29.36 1p68 h HIS 31 CO 0.02 0.12 -0.50 -0.44 0.86 0.00 0.00 177.93 177.99 1p68 h ASP 32 N 0.44 0.00 0.02 2.45 5.19 -1.70 -1.61 116.42 121.20 1p68 h ASP 32 Ca 0.55 0.00 -0.25 0.00 -0.62 0.00 0.00 57.03 56.71 1p68 h ASP 32 Cb 1.31 0.00 -0.03 0.00 0.18 0.00 0.00 39.33 40.79 1p68 h ASP 32 CO -0.26 0.50 -1.34 1.62 -3.12 0.00 0.00 179.24 176.64 1p68 h VAL 33 N 0.00 0.89 0.00 -1.35 3.04 -0.27 -3.37 116.25 115.19 1p68 h VAL 33 Ca -0.00 -2.20 -0.04 0.00 -1.01 0.00 0.00 66.70 63.45 1p68 h VAL 33 Cb 1.22 2.26 -0.01 0.00 -2.01 0.00 0.00 31.29 32.75 1p68 h VAL 33 CO 0.06 0.38 -0.17 -0.78 -1.01 0.00 0.00 177.57 176.05 1p68 h ASP 34 N -0.88 0.00 -0.85 3.17 3.58 0.45 -2.29 116.42 119.61 1p68 h ASP 34 Ca -0.36 0.00 0.15 0.00 0.42 0.00 0.00 57.03 57.24 1p68 h ASP 34 Cb 1.39 0.00 -0.06 0.00 1.72 0.00 0.00 39.33 42.38 1p68 h ASP 34 CO -0.17 0.17 0.55 0.78 -2.88 0.00 0.00 179.24 177.69 1p68 h ASN 35 N 0.00 0.56 -0.20 2.28 4.21 -1.43 1.00 115.58 122.00 1p68 h ASN 35 Ca -0.00 0.03 -0.03 0.00 1.21 0.00 0.00 56.30 57.51 1p68 h ASN 35 Cb 0.59 -0.08 -0.02 0.00 -1.12 0.00 0.00 38.32 37.69 1p68 h ASN 35 CO 0.02 0.28 0.04 0.45 -1.29 0.00 0.00 177.43 176.93 1p68 h HIS 36 N 0.59 0.43 0.16 1.19 3.86 -1.57 -1.00 115.15 118.82 1p68 h HIS 36 Ca 0.42 -0.03 -0.01 0.00 -1.16 0.00 0.00 60.37 59.60 1p68 h HIS 36 Cb 0.78 -0.13 0.00 0.00 1.06 0.00 0.00 27.41 29.12 1p68 h HIS 36 CO -0.00 0.41 -0.08 1.25 0.86 0.00 0.00 177.93 180.37 1p68 h LEU 37 N 0.42 -0.18 -1.85 2.43 7.12 0.77 -2.93 115.31 121.09 1p68 h LEU 37 Ca 0.10 0.01 0.38 0.00 0.13 0.00 0.00 57.88 58.50 1p68 h LEU 37 Cb 0.22 0.05 -0.07 0.00 -0.53 0.00 0.00 40.66 40.33 1p68 h LEU 37 CO 0.00 0.08 0.93 -0.61 -0.13 0.00 0.00 178.44 178.71 1p68 h GLN 38 N -0.63 0.06 0.00 1.25 4.15 -0.53 1.45 115.11 120.86 1p68 h GLN 38 Ca -0.02 -0.00 -0.14 0.00 0.77 0.00 0.00 58.65 59.26 1p68 h GLN 38 Cb 0.17 -0.01 -0.02 0.00 0.21 0.00 0.00 27.48 27.82 1p68 h GLN 38 CO 0.04 0.04 -0.66 -0.91 -1.93 0.00 0.00 178.83 175.41 1p68 h ASN 39 N 0.07 0.00 -0.06 -0.69 2.35 -1.25 -3.26 115.58 112.75 1p68 h ASN 39 Ca 0.66 0.00 -0.08 0.00 -0.55 0.00 0.00 56.30 56.33 1p68 h ASN 39 Cb 2.46 0.00 0.00 0.00 0.05 0.00 0.00 38.32 40.83 1p68 h ASN 39 CO -0.09 0.66 -0.28 0.58 -1.65 0.00 0.00 177.43 176.65 1p68 h VAL 40 N 0.00 1.44 -1.24 2.81 2.07 0.22 -3.19 116.25 118.36 1p68 h VAL 40 Ca -0.01 -1.71 0.37 0.00 0.82 0.00 0.00 66.70 66.17 1p68 h VAL 40 Cb 1.28 2.38 -0.10 0.00 -1.52 0.00 0.00 31.29 33.33 1p68 h VAL 40 CO 0.09 0.49 0.82 -0.29 0.02 0.00 0.00 177.57 178.70 1p68 h ILE 41 N -0.23 0.31 -0.00 4.57 6.09 -1.31 1.49 117.51 128.42 1p68 h ILE 41 Ca -0.02 -0.06 -0.17 0.00 -1.37 0.00 0.00 64.86 63.24 1p68 h ILE 41 Cb 0.93 0.11 -0.02 0.00 0.47 0.00 0.00 36.82 38.32 1p68 h ILE 41 CO 0.06 0.03 -0.80 -0.33 -3.07 0.00 0.00 178.15 174.03 1p68 h GLU 42 N 0.18 0.07 0.00 2.19 5.08 -1.64 0.51 114.58 120.96 1p68 h GLU 42 Ca 0.70 -0.07 -0.13 0.00 -1.00 0.00 0.00 59.36 58.86 1p68 h GLU 42 Cb 2.22 0.02 -0.02 0.00 0.50 0.00 0.00 28.75 31.47 1p68 h GLU 42 CO -0.28 0.83 -0.80 -0.44 -1.00 0.00 0.00 179.01 177.33 1p68 h ASP 43 N 0.04 0.00 0.04 1.42 3.32 0.16 -2.65 116.42 118.75 1p68 h ASP 43 Ca -0.02 0.00 -0.22 0.00 0.02 0.00 0.00 57.03 56.81 1p68 h ASP 43 Cb 1.41 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.94 1p68 h ASP 43 CO 0.11 0.57 -1.16 0.40 -1.72 0.00 0.00 179.24 177.44 1p68 h ILE 44 N 0.00 1.06 0.00 0.35 1.08 0.78 -2.78 117.51 118.00 1p68 h ILE 44 Ca -0.05 -2.28 -0.08 0.00 -0.39 0.00 0.00 64.86 62.06 1p68 h ILE 44 Cb 1.48 2.56 -0.01 0.00 -3.07 0.00 0.00 36.82 37.77 1p68 h ILE 44 CO 0.07 0.51 -0.38 1.12 -0.69 0.00 0.00 178.15 178.78 1p68 h HIS 45 N -0.73 0.00 0.16 1.37 2.07 -0.12 0.14 115.15 118.04 1p68 h HIS 45 Ca -0.29 0.00 -0.34 0.00 -2.85 0.00 0.00 60.37 56.89 1p68 h HIS 45 Cb 1.44 0.00 0.00 0.00 2.57 0.00 0.00 27.41 31.42 1p68 h HIS 45 CO 0.13 0.38 -1.75 -0.44 -3.07 0.00 0.00 177.93 173.18 1p68 h ASP 46 N 0.00 0.53 -0.21 3.10 3.32 -1.63 -3.35 116.42 118.19 1p68 h ASP 46 Ca -0.00 -0.93 -0.19 0.00 0.02 0.00 0.00 57.03 55.93 1p68 h ASP 46 Cb 0.84 -0.17 0.00 0.00 0.22 0.00 0.00 39.33 40.22 1p68 h ASP 46 CO 0.05 1.78 -0.60 -0.26 -1.72 0.00 0.00 179.24 178.49 1p68 h PHE 47 N 0.02 1.00 -0.46 4.55 -1.00 -1.49 -3.06 116.94 116.50 1p68 h PHE 47 Ca -0.36 -0.40 0.13 0.00 2.81 0.00 0.00 57.97 60.16 1p68 h PHE 47 Cb 2.02 -0.17 -0.02 0.00 3.61 0.00 0.00 35.95 41.39 1p68 h PHE 47 CO 0.10 1.21 0.44 0.00 -1.61 0.00 0.00 178.31 178.45 1p68 h MET 48 N 0.50 0.00 0.00 1.51 -0.00 -0.88 0.86 114.93 116.92 1p68 h MET 48 Ca -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.68 1p68 h MET 48 Cb 1.22 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.82 1p68 h MET 48 CO 0.13 0.00 0.00 0.94 -0.00 0.00 0.00 176.91 177.98 1p68 n GLN 49 N -3.89 0.85 0.00 -0.10 7.27 -1.05 -3.07 117.38 117.39 1p68 n GLN 49 Ca 0.08 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.16 1p68 n GLN 49 Cb 0.63 -1.50 0.00 0.00 2.41 0.00 0.00 30.24 31.78 1p68 n GLN 49 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1p68 n GLY 50 N 1.04 1.92 1.91 1.69 0.00 0.26 -4.45 105.19 107.55 1p68 n GLY 50 Ca 0.21 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 46.09 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 0.00 3.75 0.13 -0.02 0.00 0.12 -4.79 105.19 104.39 1p68 n GLY 51 Ca 0.00 -0.85 0.00 0.00 0.00 0.00 0.00 46.02 45.17 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 -0.57 1.08 0.27 -0.02 0.00 -1.24 -4.64 105.19 100.08 1p68 n GLY 52 Ca 0.43 -0.06 0.13 0.00 0.00 0.00 0.00 46.02 46.52 1p68 n GLY 52 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1p68 h SER 53 N 0.00 0.00 -0.28 1.61 4.64 -1.84 -3.23 113.55 114.45 1p68 h SER 53 Ca 0.00 0.00 -0.71 0.00 -0.47 0.00 0.00 61.79 60.61 1p68 h SER 53 Cb 0.09 0.00 -0.06 0.00 -0.31 0.00 0.00 62.40 62.12 1p68 h SER 53 CO 0.00 0.07 2.89 0.61 -0.87 0.00 0.00 176.83 179.53 1p68 n GLY 54 N -1.03 4.31 0.00 -0.77 0.00 -1.26 -3.37 105.19 103.07 1p68 n GLY 54 Ca -0.02 -1.66 0.00 0.00 0.00 0.00 0.00 46.02 44.34 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 4.02 0.53 0.12 -0.02 0.00 -1.25 -5.01 105.19 103.58 1p68 n GLY 55 Ca 0.50 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 46.31 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 0.13 0.00 1.61 5.09 -1.56 -3.35 116.57 118.48 1p68 h LYS 56 Ca 0.00 -0.22 0.00 0.00 0.09 0.00 0.00 60.65 60.52 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 0.00 -0.09 7.07 7.94 -1.24 0.14 117.00 126.74 1p68 n LEU 57 Ca -0.29 0.46 -0.18 0.00 -1.11 0.00 0.00 56.01 54.90 1p68 n LEU 57 Cb 0.82 -0.46 -0.11 0.00 0.53 0.00 0.00 43.42 44.19 1p68 n LEU 57 CO 0.31 -0.40 -0.19 0.06 -1.11 0.00 0.00 177.39 176.06 1p68 h GLN 58 N 0.00 0.00 0.00 1.96 3.07 -1.87 -2.79 115.11 115.48 1p68 h GLN 58 Ca 0.00 0.00 -0.23 0.00 0.09 0.00 0.00 58.65 58.51 1p68 h GLN 58 Cb 0.06 0.00 -0.04 0.00 0.08 0.00 0.00 27.48 27.58 1p68 h GLN 58 CO 0.00 0.92 -1.40 0.93 0.09 0.00 0.00 178.83 179.36 1p68 h GLU 59 N -1.00 0.00 0.05 0.06 4.39 -1.64 -3.35 114.58 113.09 1p68 h GLU 59 Ca -0.20 0.00 -0.23 0.00 0.34 0.00 0.00 59.36 59.27 1p68 h GLU 59 Cb 1.12 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.76 1p68 h GLU 59 CO -0.12 0.51 -1.03 1.98 -1.16 0.00 0.00 179.01 179.19 1p68 h MET 60 N 0.00 0.19 -0.95 2.33 4.05 0.11 -3.26 114.93 117.40 1p68 h MET 60 Ca -0.18 -0.27 0.11 0.00 -0.28 0.00 0.00 59.70 59.07 1p68 h MET 60 Cb 1.79 0.09 -0.07 0.00 -0.80 0.00 0.00 31.60 32.61 1p68 h MET 60 CO 0.08 1.06 0.61 0.00 0.23 0.00 0.00 176.91 178.89 1p68 h MET 61 N 0.08 0.92 0.00 0.39 -0.00 -1.57 0.41 114.93 115.16 1p68 h MET 61 Ca -0.07 -0.06 0.00 0.00 -0.00 0.00 0.00 59.70 59.57 1p68 h MET 61 Cb 1.73 -0.21 0.00 0.00 -0.00 0.00 0.00 31.60 33.12 1p68 h MET 61 CO 0.16 0.61 0.00 -0.22 -0.00 0.00 0.00 176.91 177.46 1p68 h LYS 62 N 0.95 0.00 0.00 -0.10 3.64 -1.71 -2.03 116.57 117.31 1p68 h LYS 62 Ca 0.45 0.00 -0.11 0.00 -1.27 0.00 0.00 60.65 59.72 1p68 h LYS 62 Cb 0.44 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.24 1p68 h LYS 62 CO -0.21 0.00 -0.52 1.49 -2.27 0.00 0.00 179.45 177.93 1p68 h GLU 63 N 0.00 0.00 0.09 1.90 4.81 -0.29 -2.14 114.58 118.95 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 0.52 -1.67 0.27 -0.73 0.00 0.00 179.01 177.40 1p68 h PHE 64 N 0.00 0.35 -0.01 0.92 -5.15 -1.34 -3.34 116.94 108.37 1p68 h PHE 64 Ca -0.01 -0.26 -0.16 0.00 -0.20 0.00 0.00 57.97 57.34 1p68 h PHE 64 Cb 1.37 -0.01 -0.02 0.00 0.22 0.00 0.00 35.95 37.51 1p68 h PHE 64 CO 0.00 1.39 -0.74 0.37 -2.00 0.00 0.00 178.31 177.32 1p68 h GLN 65 N 0.05 0.09 -0.53 6.09 4.15 -1.59 -3.11 115.11 120.27 1p68 h GLN 65 Ca -0.29 -0.08 0.06 0.00 0.77 0.00 0.00 58.65 59.10 1p68 h GLN 65 Cb 2.02 0.02 -0.03 0.00 0.21 0.00 0.00 27.48 29.70 1p68 h GLN 65 CO 0.13 0.79 0.35 0.37 -1.93 0.00 0.00 178.83 178.54 1p68 h GLN 66 N 0.06 0.48 -0.36 1.69 4.15 -1.51 -1.54 115.11 118.08 1p68 h GLN 66 Ca -0.02 -0.03 0.03 0.00 0.77 0.00 0.00 58.65 59.40 1p68 h GLN 66 Cb 1.31 -0.11 -0.03 0.00 0.21 0.00 0.00 27.48 28.86 1p68 h GLN 66 CO 0.10 0.31 0.17 0.28 -1.93 0.00 0.00 178.83 177.77 1p68 h VAL 67 N 0.49 0.97 0.00 2.39 2.07 -1.66 0.14 116.25 120.65 1p68 h VAL 67 Ca 0.23 -0.12 0.00 0.00 0.82 0.00 0.00 66.70 67.62 1p68 h VAL 67 Cb 0.28 0.58 0.00 0.00 -1.52 0.00 0.00 31.29 30.63 1p68 h VAL 67 CO -0.06 0.07 0.00 0.18 0.02 0.00 0.00 177.57 177.77 1p68 n LEU 68 N -4.94 0.61 0.28 2.57 4.32 -0.61 -2.92 117.00 116.31 1p68 n LEU 68 Ca 0.01 0.71 -0.11 0.00 -0.02 0.00 0.00 56.01 56.59 1p68 n LEU 68 Cb 0.09 -0.69 -0.05 0.00 -1.62 0.00 0.00 43.42 41.14 1p68 n LEU 68 CO 0.30 -0.74 0.36 -0.78 -1.22 0.00 0.00 177.39 175.31 1p68 h ASP 69 N 0.00 -0.63 -0.94 -1.43 1.82 -0.39 1.28 116.42 116.12 1p68 h ASP 69 Ca 0.00 0.02 0.25 0.00 -0.39 0.00 0.00 57.03 56.91 1p68 h ASP 69 Cb 0.19 0.16 -0.05 0.00 0.68 0.00 0.00 39.33 40.32 1p68 h ASP 69 CO 0.00 -0.32 0.65 -0.08 -1.61 0.00 0.00 179.24 177.88 1p68 h GLU 70 N -1.00 0.15 0.02 0.28 4.57 -1.45 -0.54 114.58 116.61 1p68 h GLU 70 Ca -0.08 -0.01 -0.00 0.00 -1.18 0.00 0.00 59.36 58.09 1p68 h GLU 70 Cb 0.57 -0.03 0.00 0.00 -0.16 0.00 0.00 28.75 29.13 1p68 h GLU 70 CO 0.13 0.10 -0.01 1.25 -1.18 0.00 0.00 179.01 179.30 1p68 h LEU 71 N 0.16 -0.02 -1.79 1.64 5.85 -1.40 -3.26 115.31 116.48 1p68 h LEU 71 Ca 0.47 0.00 0.19 0.00 0.84 0.00 0.00 57.88 59.38 1p68 h LEU 71 Cb 1.58 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 42.59 1p68 h LEU 71 CO -0.09 0.01 0.67 -1.13 -0.34 0.00 0.00 178.44 177.56 1p68 h ASN 72 N -0.07 0.00 -0.14 1.25 -0.73 0.19 1.07 115.58 117.16 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 0.02 0.00 0.00 0.00 0.27 0.00 0.00 38.32 38.61 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 1.02 -1.61 1.15 2.85 -0.23 -3.94 115.26 110.81 1p68 n ASN 73 Ca 0.13 -1.73 -0.02 0.00 -0.11 0.00 0.00 54.58 52.85 1p68 n ASN 73 Cb 0.91 -0.09 0.00 0.00 1.24 0.00 0.00 39.78 41.84 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 -0.05 -0.21 -1.46 1.20 8.25 0.36 -5.04 115.22 118.27 1p68 n HIS 74 Ca 0.12 -0.87 -0.12 0.00 -0.26 0.00 0.00 57.72 56.59 1p68 n HIS 74 Cb 0.20 0.41 -0.10 0.00 1.12 0.00 0.00 29.99 31.63 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 -0.18 0.60 0.06 2.41 7.99 -0.88 -3.22 117.00 123.78 1p68 n LEU 75 Ca -0.13 -1.89 -0.14 0.00 -0.01 0.00 0.00 56.01 53.84 1p68 n LEU 75 Cb 0.87 -1.41 -0.14 0.00 -0.11 0.00 0.00 43.42 42.63 1p68 n LEU 75 CO -0.09 -2.88 -0.25 -0.61 -1.51 0.00 0.00 177.39 172.05 1p68 h GLN 76 N 11.39 0.18 0.00 3.23 4.15 -1.53 -3.41 115.11 129.12 1p68 h GLN 76 Ca 0.00 -0.31 0.00 0.00 0.77 0.00 0.00 58.65 59.12 1p68 h GLN 76 Cb 1.01 0.11 0.00 0.00 0.21 0.00 0.00 27.48 28.82 1p68 h GLN 76 CO 1.06 1.03 -0.07 0.78 -1.93 0.00 0.00 178.83 179.70 1p68 h GLY 77 N 2.10 0.00 -5.81 2.39 0.00 -1.77 -3.50 103.07 96.49 1p68 h GLY 77 Ca -0.20 0.00 0.23 0.00 0.00 0.00 0.00 47.33 47.36 1p68 h GLY 77 CO 0.15 0.00 0.31 -0.32 0.00 0.00 0.00 176.54 176.68 1p68 s GLY 78 N -2.77 -0.06 0.55 4.60 0.00 -1.26 -5.01 107.32 103.37 1p68 s GLY 78 Ca -0.02 3.19 0.43 0.00 0.00 0.00 0.00 44.72 48.32 1p68 s GLY 78 CO 0.03 3.48 1.69 0.07 0.00 0.00 0.00 173.10 178.36 1p68 h LYS 79 N 7.51 0.00 -1.41 2.90 2.10 -1.91 0.15 116.57 125.90 1p68 h LYS 79 Ca -0.14 0.00 0.41 0.00 -2.00 0.00 0.00 60.65 58.92 1p68 h LYS 79 Cb 1.14 0.00 -0.06 0.00 -0.90 0.00 0.00 32.23 32.40 1p68 h LYS 79 CO 0.01 0.00 1.00 1.25 -2.00 0.00 0.00 179.45 179.71 1p68 h HIS 80 N 0.00 0.08 0.00 0.07 2.76 -1.98 0.93 115.15 117.01 1p68 h HIS 80 Ca 0.73 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.90 1p68 h HIS 80 Cb 2.97 -0.02 0.00 0.00 1.55 0.00 0.00 27.41 31.91 1p68 h HIS 80 CO 0.00 -0.01 0.00 2.41 -1.30 0.00 0.00 177.93 179.03 1p68 n THR 81 N -4.17 0.00 -0.33 6.26 -1.04 0.51 -2.93 114.28 112.58 1p68 n THR 81 Ca 0.32 0.78 0.15 0.00 -2.04 0.00 0.00 64.05 63.26 1p68 n THR 81 Cb 1.45 -1.56 0.35 0.00 -1.82 0.00 0.00 70.33 68.74 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 0.55 -0.95 12.58 2.07 -1.54 0.36 116.25 129.33 1p68 h VAL 82 Ca 0.00 -0.19 0.22 0.00 0.82 0.00 0.00 66.70 67.55 1p68 h VAL 82 Cb 0.00 -0.05 -0.12 0.00 -1.52 0.00 0.00 31.29 29.60 1p68 h VAL 82 CO 0.00 0.10 0.50 0.45 0.02 0.00 0.00 177.57 178.64 1p68 h HIS 83 N 0.56 0.85 0.00 1.57 -0.00 0.77 3.33 115.15 122.23 1p68 h HIS 83 Ca 0.60 0.04 -0.13 0.00 -0.00 0.00 0.00 60.37 60.88 1p68 h HIS 83 Cb 1.11 -0.23 -0.02 0.00 -0.00 0.00 0.00 27.41 28.27 1p68 h HIS 83 CO -0.05 0.05 -0.62 0.45 -0.00 0.00 0.00 177.93 177.77 1p68 h HIS 84 N 0.53 0.00 0.12 2.45 3.86 -0.20 -2.05 115.15 119.86 1p68 h HIS 84 Ca 0.59 0.00 -0.32 0.00 -1.16 0.00 0.00 60.37 59.48 1p68 h HIS 84 Cb 1.07 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.53 1p68 h HIS 84 CO -0.07 0.62 -1.62 -0.84 0.86 0.00 0.00 177.93 176.88 1p68 h ILE 85 N 0.00 1.04 -0.16 2.45 3.07 0.16 -3.06 117.51 121.01 1p68 h ILE 85 Ca -0.01 -2.71 -0.13 0.00 1.55 0.00 0.00 64.86 63.57 1p68 h ILE 85 Cb 1.29 2.70 0.00 0.00 -0.27 0.00 0.00 36.82 40.54 1p68 h ILE 85 CO 0.08 0.80 -0.39 1.05 -1.05 0.00 0.00 178.15 178.64 1p68 h GLU 86 N 0.07 0.55 0.00 0.16 4.11 0.56 1.70 114.58 121.73 1p68 h GLU 86 Ca -0.28 -0.37 -0.02 0.00 0.07 0.00 0.00 59.36 58.75 1p68 h GLU 86 Cb 2.03 0.06 -0.00 0.00 0.50 0.00 0.00 28.75 31.33 1p68 h GLU 86 CO 0.15 0.99 -0.11 1.96 0.07 0.00 0.00 179.01 182.06 1p68 h GLN 87 N 0.19 0.00 0.00 1.06 7.50 -1.52 1.07 115.11 123.41 1p68 h GLN 87 Ca -0.00 0.00 -0.02 0.00 0.50 0.00 0.00 58.65 59.13 1p68 h GLN 87 Cb 1.00 0.00 -0.00 0.00 0.05 0.00 0.00 27.48 28.53 1p68 h GLN 87 CO 0.09 0.11 -0.21 -0.97 -1.50 0.00 0.00 178.83 176.35 1p68 h ASN 88 N 0.00 0.00 -0.16 1.46 -1.24 -1.39 -2.97 115.58 111.28 1p68 h ASN 88 Ca -0.00 -0.23 -0.00 0.00 0.71 0.00 0.00 56.30 56.78 1p68 h ASN 88 Cb 0.21 0.00 -0.01 0.00 0.73 0.00 0.00 38.32 39.25 1p68 h ASN 88 CO 0.01 0.73 0.09 0.40 -1.29 0.00 0.00 177.43 177.37 1p68 h ILE 89 N -1.00 1.10 0.00 2.57 2.04 0.27 0.60 117.51 123.08 1p68 h ILE 89 Ca -0.03 -0.27 -0.01 0.00 1.00 0.00 0.00 64.86 65.55 1p68 h ILE 89 Cb 0.40 0.98 -0.00 0.00 -0.74 0.00 0.00 36.82 37.46 1p68 h ILE 89 CO -0.02 0.09 -0.06 0.50 0.00 0.00 0.00 178.15 178.66 1p68 h LYS 90 N 0.16 0.00 -0.01 2.37 1.63 0.10 0.38 116.57 121.20 1p68 h LYS 90 Ca 0.06 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.86 1p68 h LYS 90 Cb 0.07 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 31.70 1p68 h LYS 90 CO -0.01 0.06 -0.12 -1.91 -3.45 0.00 0.00 179.45 174.02 1p68 n GLU 91 N -4.26 1.33 0.06 1.90 2.13 -0.60 -3.89 120.64 117.30 1p68 n GLU 91 Ca -0.03 -0.80 -0.20 0.00 0.66 0.00 0.00 57.16 56.79 1p68 n GLU 91 Cb 0.15 -1.48 -0.14 0.00 0.27 0.00 0.00 31.44 30.24 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 1.43 -0.33 6.31 5.03 0.45 -3.17 117.51 129.19 1p68 h ILE 92 Ca 0.00 -2.43 0.10 0.00 -0.12 0.00 0.00 64.86 62.41 1p68 h ILE 92 Cb 0.53 2.96 -0.01 0.00 -3.03 0.00 0.00 36.82 37.26 1p68 h ILE 92 CO 0.00 0.70 0.33 2.19 -0.68 0.00 0.00 178.15 180.69 1p68 h PHE 93 N -0.15 0.00 0.37 1.37 -0.00 -1.62 -1.20 116.94 115.71 1p68 h PHE 93 Ca -0.15 0.00 -0.02 0.00 -0.00 0.00 0.00 57.97 57.81 1p68 h PHE 93 Cb 1.66 0.00 0.00 0.00 -0.00 0.00 0.00 35.95 37.62 1p68 h PHE 93 CO 0.16 0.00 -0.18 0.45 -0.00 0.00 0.00 178.31 178.75 1p68 h HIS 94 N 0.00 -0.46 0.00 6.09 3.86 -1.74 1.45 115.15 124.34 1p68 h HIS 94 Ca 0.16 -0.01 0.00 0.00 -1.16 0.00 0.00 60.37 59.36 1p68 h HIS 94 Cb 0.81 0.15 0.00 0.00 1.06 0.00 0.00 27.41 29.43 1p68 h HIS 94 CO 0.00 -0.29 0.00 0.72 0.86 0.00 0.00 177.93 179.22 1p68 n HIS 95 N -3.52 0.32 -0.03 2.45 8.25 -0.98 0.35 115.22 122.07 1p68 n HIS 95 Ca -0.06 0.17 -0.02 0.00 -0.26 0.00 0.00 57.72 57.55 1p68 n HIS 95 Cb 0.20 -0.77 -0.01 0.00 1.12 0.00 0.00 29.99 30.53 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 -1.61 2.41 3.38 -0.64 -3.22 115.31 115.63 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 0.00 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.75 1p68 h LEU 96 CO 0.00 0.31 0.00 -0.33 0.09 0.00 0.00 178.44 178.51 1p68 h GLU 97 N -0.43 0.00 0.00 1.13 4.39 0.21 0.12 114.58 120.01 1p68 h GLU 97 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1p68 h GLU 97 Cb 0.20 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.85 1p68 h GLU 97 CO 0.00 0.00 -0.42 -1.91 -1.16 0.00 0.00 179.01 175.52 1p68 n GLU 98 N -2.51 0.04 -0.06 2.33 2.13 0.16 -3.29 120.64 119.44 1p68 n GLU 98 Ca -0.01 0.01 -0.05 0.00 0.66 0.00 0.00 57.16 57.78 1p68 n GLU 98 Cb 0.11 -1.53 -0.04 0.00 0.27 0.00 0.00 31.44 30.25 1p68 n GLU 98 CO 0.00 0.00 0.00 1.25 -0.41 0.00 0.00 177.13 177.97 1p68 h LEU 99 N 0.00 0.00 -1.66 4.31 5.85 -0.75 -3.01 115.31 120.05 1p68 h LEU 99 Ca 0.00 -0.26 -0.03 0.00 0.84 0.00 0.00 57.88 58.43 1p68 h LEU 99 Cb 0.54 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.56 1p68 h LEU 99 CO 0.00 0.69 -0.06 0.58 -0.34 0.00 0.00 178.44 179.31 1p68 h VAL 100 N -1.00 1.10 -0.39 1.05 2.07 -1.71 -2.45 116.25 114.93 1p68 h VAL 100 Ca -0.01 -0.44 -0.15 0.00 0.82 0.00 0.00 66.70 66.92 1p68 h VAL 100 Cb 0.34 1.10 -0.01 0.00 -1.52 0.00 0.00 31.29 31.20 1p68 h VAL 100 CO -0.01 0.14 -0.32 -0.74 0.02 0.00 0.00 177.57 176.66 1p68 h HIS 101 N 0.14 1.07 0.00 1.57 2.76 -1.69 -3.49 115.15 115.51 1p68 h HIS 101 Ca 0.03 -0.31 0.00 0.00 -2.20 0.00 0.00 60.37 57.90 1p68 h HIS 101 Cb 0.20 -0.23 0.00 0.00 1.55 0.00 0.00 27.41 28.93 1p68 h HIS 101 CO 0.00 1.12 0.00 -2.13 -1.30 0.00 0.00 177.93 175.62