#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 3.19 0.00 2.03 2.02 -1.22 -4.91 117.35 118.46 1p68 s TYR 2 Ca 0.00 -1.74 0.00 0.00 -0.37 0.00 0.00 57.07 54.96 1p68 s TYR 2 Cb 0.00 -2.09 0.00 0.00 -0.40 0.00 0.00 41.96 39.47 1p68 s TYR 2 CO 0.00 -0.77 0.61 0.41 -1.57 0.00 0.00 175.55 174.22 1p68 n GLY 3 N 4.64 -0.90 0.13 0.71 0.00 -1.26 -3.10 105.19 105.41 1p68 n GLY 3 Ca -0.14 0.00 0.12 0.00 0.00 0.00 0.00 46.02 45.99 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 0.00 1.61 1.63 -1.95 -3.26 116.57 114.60 1p68 h LYS 4 Ca 0.00 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.80 1p68 h LYS 4 Cb 0.78 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.41 1p68 h LYS 4 CO 0.00 0.00 0.26 1.25 -3.45 0.00 0.00 179.45 177.51 1p68 h LEU 5 N 0.00 0.00 -0.48 5.20 7.12 -1.94 0.73 115.31 125.94 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 0.97 0.00 -0.02 0.00 -0.53 0.00 0.00 40.66 41.08 1p68 h LEU 5 CO 0.00 0.00 0.28 -0.55 -0.13 0.00 0.00 178.44 178.04 1p68 h ASN 6 N 0.00 0.58 -0.83 1.25 -1.07 -1.94 -1.33 115.58 112.25 1p68 h ASN 6 Ca 0.00 -0.07 0.24 0.00 0.07 0.00 0.00 56.30 56.54 1p68 h ASN 6 Cb 0.52 -0.15 -0.03 0.00 -2.07 0.00 0.00 38.32 36.59 1p68 h ASN 6 CO 0.00 0.48 0.69 -0.78 0.07 0.00 0.00 177.43 177.90 1p68 h ASP 7 N 0.63 0.00 0.73 6.14 3.58 -1.10 1.03 116.42 127.43 1p68 h ASP 7 Ca 0.17 0.00 -0.22 0.00 0.42 0.00 0.00 57.03 57.40 1p68 h ASP 7 Cb 0.02 0.00 -0.04 0.00 1.72 0.00 0.00 39.33 41.03 1p68 h ASP 7 CO -0.03 0.00 -1.40 0.25 -2.88 0.00 0.00 179.24 175.18 1p68 h LEU 8 N 0.00 0.00 -0.24 2.28 7.12 -1.39 -3.35 115.31 119.72 1p68 h LEU 8 Ca 0.39 0.00 -0.21 0.00 0.13 0.00 0.00 57.88 58.19 1p68 h LEU 8 Cb 1.78 0.00 0.01 0.00 -0.53 0.00 0.00 40.66 41.91 1p68 h LEU 8 CO -0.00 0.82 -0.74 -0.07 -0.13 0.00 0.00 178.44 178.32 1p68 h LEU 9 N 0.00 0.83 -1.72 2.25 3.38 0.18 -3.19 115.31 117.04 1p68 h LEU 9 Ca -0.18 -0.53 0.46 0.00 0.09 0.00 0.00 57.88 57.72 1p68 h LEU 9 Cb 1.79 -0.24 -0.10 0.00 0.09 0.00 0.00 40.66 42.20 1p68 h LEU 9 CO 0.08 1.31 1.04 -0.08 0.09 0.00 0.00 178.44 180.88 1p68 h GLU 10 N 0.49 0.05 0.07 1.13 4.81 -0.87 0.34 114.58 120.59 1p68 h GLU 10 Ca -0.04 -0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.18 1p68 h GLU 10 Cb 1.35 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.72 1p68 h GLU 10 CO 0.15 0.04 -0.03 -0.44 -0.73 0.00 0.00 179.01 177.99 1p68 h ASP 11 N 0.06 -0.08 -0.83 1.04 5.19 -1.76 -2.13 116.42 117.91 1p68 h ASP 11 Ca 0.81 -0.54 0.16 0.00 -0.62 0.00 0.00 57.03 56.83 1p68 h ASP 11 Cb 2.89 0.02 -0.10 0.00 0.18 0.00 0.00 39.33 42.32 1p68 h ASP 11 CO -0.20 0.57 0.38 0.25 -3.12 0.00 0.00 179.24 177.12 1p68 h LEU 12 N -0.79 0.40 -0.25 1.55 7.12 -0.48 1.21 115.31 124.07 1p68 h LEU 12 Ca -0.01 0.11 -0.21 0.00 0.13 0.00 0.00 57.88 57.90 1p68 h LEU 12 Cb 0.62 0.06 0.00 0.00 -0.53 0.00 0.00 40.66 40.81 1p68 h LEU 12 CO 0.02 0.13 -0.77 -0.61 -0.13 0.00 0.00 178.44 177.08 1p68 h GLN 13 N 0.51 0.65 0.00 1.25 4.15 -1.35 -3.11 115.11 117.20 1p68 h GLN 13 Ca 0.47 -0.53 -0.11 0.00 0.77 0.00 0.00 58.65 59.24 1p68 h GLN 13 Cb 0.74 0.11 -0.02 0.00 0.21 0.00 0.00 27.48 28.52 1p68 h GLN 13 CO -0.41 1.15 -0.53 1.49 -1.93 0.00 0.00 178.83 178.60 1p68 h GLU 14 N 0.44 0.00 0.00 1.69 4.81 -0.51 -2.75 114.58 118.27 1p68 h GLU 14 Ca -0.05 0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 59.16 1p68 h GLU 14 Cb 1.38 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.75 1p68 h GLU 14 CO 0.15 0.53 -0.10 -0.24 -0.73 0.00 0.00 179.01 178.61 1p68 h VAL 15 N 0.00 0.51 -0.47 0.32 3.04 0.15 -2.05 116.25 117.75 1p68 h VAL 15 Ca -0.01 -0.50 -0.10 0.00 -1.01 0.00 0.00 66.70 65.09 1p68 h VAL 15 Cb 1.10 1.33 -0.02 0.00 -2.01 0.00 0.00 31.29 31.69 1p68 h VAL 15 CO 0.07 0.10 -0.09 -0.07 -1.01 0.00 0.00 177.57 176.57 1p68 h LEU 16 N 0.00 0.84 -1.68 3.16 -0.00 -1.45 -2.65 115.31 113.53 1p68 h LEU 16 Ca -0.00 -0.25 0.41 0.00 -0.00 0.00 0.00 57.88 58.04 1p68 h LEU 16 Cb 0.32 -0.23 -0.09 0.00 -0.00 0.00 0.00 40.66 40.66 1p68 h LEU 16 CO 0.01 0.96 0.94 0.50 -0.00 0.00 0.00 178.44 180.86 1p68 h LYS 17 N 0.77 0.09 0.02 1.13 1.63 -1.48 0.89 116.57 119.63 1p68 h LYS 17 Ca 0.13 -0.01 -0.12 0.00 -0.85 0.00 0.00 60.65 59.81 1p68 h LYS 17 Cb 0.59 -0.02 0.01 0.00 -0.60 0.00 0.00 32.23 32.21 1p68 h LYS 17 CO 0.04 0.06 -0.48 -0.91 -3.45 0.00 0.00 179.45 174.71 1p68 h ASN 18 N 0.10 0.38 -0.90 4.20 2.35 -1.62 -3.30 115.58 116.79 1p68 h ASN 18 Ca 0.74 -0.81 0.22 0.00 -0.55 0.00 0.00 56.30 55.90 1p68 h ASN 18 Cb 2.57 -0.12 -0.13 0.00 0.05 0.00 0.00 38.32 40.69 1p68 h ASN 18 CO -0.20 1.15 0.40 0.25 -1.65 0.00 0.00 177.43 177.37 1p68 h LEU 19 N -0.35 0.33 -0.90 1.61 6.46 0.82 -0.07 115.31 123.22 1p68 h LEU 19 Ca -0.07 0.16 0.21 0.00 -0.12 0.00 0.00 57.88 58.06 1p68 h LEU 19 Cb 1.24 0.14 -0.12 0.00 -0.73 0.00 0.00 40.66 41.18 1p68 h LEU 19 CO 0.09 -0.01 0.41 0.45 -0.62 0.00 0.00 178.44 178.77 1p68 h HIS 20 N 0.40 0.69 -0.12 1.25 3.86 -1.38 0.88 115.15 120.73 1p68 h HIS 20 Ca 0.56 0.04 0.00 0.00 -1.16 0.00 0.00 60.37 59.81 1p68 h HIS 20 Cb 1.08 -0.16 0.00 0.00 1.06 0.00 0.00 27.41 29.38 1p68 h HIS 20 CO -0.13 -0.02 0.00 1.63 0.86 0.00 0.00 177.93 180.27 1p68 n LYS 21 N -5.02 1.48 -0.13 2.45 4.76 -0.04 -3.95 118.16 117.70 1p68 n LYS 21 Ca 0.22 -0.72 0.00 0.00 -2.87 0.00 0.00 58.31 54.94 1p68 n LYS 21 Cb 0.64 -1.33 0.00 0.00 -1.84 0.00 0.00 35.03 32.50 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 -0.04 0.00 0.04 4.39 3.02 0.57 -4.43 115.26 118.81 1p68 n ASN 22 Ca 0.14 -1.18 -0.13 0.00 -0.03 0.00 0.00 54.58 53.38 1p68 n ASN 22 Cb 0.23 -0.04 -0.14 0.00 -0.61 0.00 0.00 39.78 39.23 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 0.27 0.00 3.10 5.08 0.50 -3.04 115.95 121.86 1p68 h TRP 23 Ca 0.00 -0.20 0.00 0.00 1.08 0.00 0.00 58.89 59.77 1p68 h TRP 23 Cb 1.07 -0.01 0.00 0.00 -3.00 0.00 0.00 29.16 27.22 1p68 h TRP 23 CO -0.00 1.24 0.00 1.58 -1.28 0.00 0.00 178.44 179.98 1p68 n HIS 24 N -3.35 -0.50 0.00 0.12 -0.00 -1.14 -3.45 115.22 106.89 1p68 n HIS 24 Ca -0.14 0.02 0.00 0.00 -0.00 0.00 0.00 57.72 57.60 1p68 n HIS 24 Cb 1.02 0.13 0.00 0.00 -0.00 0.00 0.00 29.99 31.15 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 -1.04 4.40 2.11 1.57 0.00 -1.26 -4.60 105.19 106.37 1p68 n GLY 25 Ca 0.00 -0.56 -0.02 0.00 0.00 0.00 0.00 46.02 45.44 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 -1.32 -4.73 0.37 -0.02 0.00 -1.26 -4.57 105.19 93.67 1p68 n GLY 26 Ca 0.00 0.59 0.18 0.00 0.00 0.00 0.00 46.02 46.80 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 2.86 0.00 -0.93 1.61 3.64 -1.99 -0.34 116.57 121.42 1p68 h LYS 27 Ca -0.23 0.00 0.25 0.00 -1.27 0.00 0.00 60.65 59.41 1p68 h LYS 27 Cb 0.51 0.00 -0.05 0.00 -0.41 0.00 0.00 32.23 32.28 1p68 h LYS 27 CO 0.00 0.00 0.65 -0.44 -2.27 0.00 0.00 179.45 177.39 1p68 h ASP 28 N 0.00 0.15 0.06 4.20 5.19 -1.97 1.01 116.42 125.06 1p68 h ASP 28 Ca 0.13 0.02 -0.21 0.00 -0.62 0.00 0.00 57.03 56.35 1p68 h ASP 28 Cb 0.94 -0.01 -0.01 0.00 0.18 0.00 0.00 39.33 40.43 1p68 h ASP 28 CO -0.00 0.05 -1.08 0.78 -3.12 0.00 0.00 179.24 175.87 1p68 h ASN 29 N 0.15 0.19 0.02 6.45 4.21 -1.30 -3.33 115.58 121.96 1p68 h ASN 29 Ca 0.46 -0.78 -0.00 0.00 1.21 0.00 0.00 56.30 57.19 1p68 h ASN 29 Cb 1.58 -0.06 -0.00 0.00 -1.12 0.00 0.00 38.32 38.72 1p68 h ASN 29 CO -0.08 1.46 -0.02 0.25 -1.29 0.00 0.00 177.43 177.75 1p68 h LEU 30 N -0.66 0.00 -0.53 1.61 7.12 -1.31 -2.77 115.31 118.78 1p68 h LEU 30 Ca -0.26 0.00 0.08 0.00 0.13 0.00 0.00 57.88 57.84 1p68 h LEU 30 Cb 1.47 0.00 -0.10 0.00 -0.53 0.00 0.00 40.66 41.50 1p68 h LEU 30 CO -0.04 0.02 -0.43 -0.74 -0.13 0.00 0.00 178.44 177.12 1p68 h HIS 31 N 0.00 -1.24 -0.04 1.25 2.76 0.90 1.52 115.15 120.29 1p68 h HIS 31 Ca -0.00 0.08 0.01 0.00 -2.20 0.00 0.00 60.37 58.26 1p68 h HIS 31 Cb 0.03 0.62 -0.00 0.00 1.55 0.00 0.00 27.41 29.60 1p68 h HIS 31 CO 0.00 -0.42 0.05 -0.44 -1.30 0.00 0.00 177.93 175.82 1p68 h ASP 32 N -0.25 0.00 0.00 3.26 3.32 -1.66 0.88 116.42 121.96 1p68 h ASP 32 Ca 0.17 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.22 1p68 h ASP 32 Cb 0.57 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.12 1p68 h ASP 32 CO -0.65 0.00 -0.09 0.58 -1.72 0.00 0.00 179.24 177.36 1p68 h VAL 33 N 0.00 0.00 -0.07 -1.35 2.07 0.83 -3.31 116.25 114.42 1p68 h VAL 33 Ca 0.02 -0.39 0.02 0.00 0.82 0.00 0.00 66.70 67.17 1p68 h VAL 33 Cb 0.12 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 29.89 1p68 h VAL 33 CO -0.00 0.00 0.12 -0.78 0.02 0.00 0.00 177.57 176.93 1p68 h ASP 34 N -0.39 0.00 -0.97 0.57 3.58 0.17 0.39 116.42 119.77 1p68 h ASP 34 Ca 0.00 0.00 0.07 0.00 0.42 0.00 0.00 57.03 57.52 1p68 h ASP 34 Cb 0.09 0.00 -0.07 0.00 1.72 0.00 0.00 39.33 41.07 1p68 h ASP 34 CO 0.00 0.00 0.63 0.78 -2.88 0.00 0.00 179.24 177.77 1p68 h ASN 35 N 0.00 0.97 -0.26 2.28 2.35 0.66 1.16 115.58 122.74 1p68 h ASN 35 Ca 0.03 0.01 -0.05 0.00 -0.55 0.00 0.00 56.30 55.75 1p68 h ASN 35 Cb 0.28 -0.19 -0.01 0.00 0.05 0.00 0.00 38.32 38.44 1p68 h ASN 35 CO -0.00 0.61 -0.02 0.45 -1.65 0.00 0.00 177.43 176.82 1p68 h HIS 36 N 1.10 0.52 0.20 1.19 3.86 -0.33 -1.84 115.15 119.84 1p68 h HIS 36 Ca 0.43 -0.10 -0.01 0.00 -1.16 0.00 0.00 60.37 59.53 1p68 h HIS 36 Cb 0.23 -0.13 -0.00 0.00 1.06 0.00 0.00 27.41 28.56 1p68 h HIS 36 CO -0.00 0.64 -0.15 1.25 0.86 0.00 0.00 177.93 180.54 1p68 h LEU 37 N 0.24 -0.38 -0.96 2.43 7.12 -0.31 -1.76 115.31 121.68 1p68 h LEU 37 Ca 0.07 0.03 0.30 0.00 0.13 0.00 0.00 57.88 58.40 1p68 h LEU 37 Cb 0.45 0.12 -0.15 0.00 -0.53 0.00 0.00 40.66 40.55 1p68 h LEU 37 CO 0.02 -0.21 0.43 -0.61 -0.13 0.00 0.00 178.44 177.94 1p68 h GLN 38 N -0.33 0.25 0.00 1.25 5.75 0.12 1.58 115.11 123.73 1p68 h GLN 38 Ca -0.03 -0.02 -0.02 0.00 -0.15 0.00 0.00 58.65 58.44 1p68 h GLN 38 Cb 0.27 -0.06 -0.00 0.00 1.07 0.00 0.00 27.48 28.76 1p68 h GLN 38 CO 0.01 0.17 -0.11 -0.97 -2.65 0.00 0.00 178.83 175.28 1p68 h ASN 39 N 0.26 0.00 0.43 -0.69 -1.24 -1.07 -2.73 115.58 110.53 1p68 h ASN 39 Ca 0.67 0.00 -0.02 0.00 0.71 0.00 0.00 56.30 57.66 1p68 h ASN 39 Cb 1.50 0.00 0.00 0.00 0.73 0.00 0.00 38.32 40.55 1p68 h ASN 39 CO -0.64 0.11 -0.21 0.58 -1.29 0.00 0.00 177.43 175.98 1p68 h VAL 40 N 0.00 0.57 -0.92 2.57 2.07 0.32 -2.60 116.25 118.25 1p68 h VAL 40 Ca -0.00 -0.22 0.25 0.00 0.82 0.00 0.00 66.70 67.55 1p68 h VAL 40 Cb 0.19 0.68 -0.17 0.00 -1.52 0.00 0.00 31.29 30.48 1p68 h VAL 40 CO 0.01 0.04 0.08 0.40 0.02 0.00 0.00 177.57 178.13 1p68 h ILE 41 N -0.70 0.14 0.00 4.57 1.08 -1.24 1.54 117.51 122.89 1p68 h ILE 41 Ca -0.06 -0.02 -0.08 0.00 -0.39 0.00 0.00 64.86 64.31 1p68 h ILE 41 Cb 0.51 0.07 -0.01 0.00 -3.07 0.00 0.00 36.82 34.31 1p68 h ILE 41 CO 0.10 0.01 -0.40 1.05 -0.69 0.00 0.00 178.15 178.22 1p68 h GLU 42 N 0.07 0.00 0.00 2.37 4.11 -1.54 0.84 114.58 120.43 1p68 h GLU 42 Ca 0.56 0.00 -0.11 0.00 0.07 0.00 0.00 59.36 59.88 1p68 h GLU 42 Cb 1.15 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.38 1p68 h GLU 42 CO -0.82 0.40 -0.64 -0.44 0.07 0.00 0.00 179.01 177.58 1p68 h ASP 43 N 0.00 0.00 0.25 3.06 3.32 0.21 -0.95 116.42 122.31 1p68 h ASP 43 Ca -0.00 0.00 -0.34 0.00 0.02 0.00 0.00 57.03 56.70 1p68 h ASP 43 Cb 0.71 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.25 1p68 h ASP 43 CO 0.05 0.52 -1.78 0.40 -1.72 0.00 0.00 179.24 176.71 1p68 h ILE 44 N 0.00 0.87 0.10 0.35 1.08 0.16 -2.99 117.51 117.09 1p68 h ILE 44 Ca -0.02 -2.53 -0.24 0.00 -0.39 0.00 0.00 64.86 61.68 1p68 h ILE 44 Cb 1.42 2.65 0.02 0.00 -3.07 0.00 0.00 36.82 37.84 1p68 h ILE 44 CO 0.06 0.83 -0.98 0.45 -0.69 0.00 0.00 178.15 177.82 1p68 h HIS 45 N 0.08 0.79 0.00 1.37 3.86 0.60 0.13 115.15 121.98 1p68 h HIS 45 Ca -0.34 -0.50 -0.10 0.00 -1.16 0.00 0.00 60.37 58.27 1p68 h HIS 45 Cb 2.05 -0.06 -0.01 0.00 1.06 0.00 0.00 27.41 30.45 1p68 h HIS 45 CO 0.08 1.36 -0.46 0.22 0.86 0.00 0.00 177.93 179.99 1p68 h ASP 46 N 0.00 0.00 0.07 2.45 3.58 -1.34 -3.25 116.42 117.92 1p68 h ASP 46 Ca -0.15 0.00 -0.27 0.00 0.42 0.00 0.00 57.03 57.03 1p68 h ASP 46 Cb 1.71 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 42.74 1p68 h ASP 46 CO 0.19 0.46 -1.45 -0.26 -2.88 0.00 0.00 179.24 175.30 1p68 h PHE 47 N 0.00 0.25 -1.06 0.28 -1.00 -1.58 -3.20 116.94 110.63 1p68 h PHE 47 Ca -0.00 -0.18 0.30 0.00 2.81 0.00 0.00 57.97 60.89 1p68 h PHE 47 Cb 0.95 -0.01 -0.12 0.00 3.61 0.00 0.00 35.95 40.38 1p68 h PHE 47 CO 0.00 1.57 0.65 0.00 -1.61 0.00 0.00 178.31 178.92 1p68 h MET 48 N -0.52 0.36 0.00 1.51 -0.00 -0.82 1.14 114.93 116.61 1p68 h MET 48 Ca -0.34 -0.02 -0.01 0.00 -0.00 0.00 0.00 59.70 59.33 1p68 h MET 48 Cb 1.61 -0.08 -0.00 0.00 -0.00 0.00 0.00 31.60 33.13 1p68 h MET 48 CO -0.05 0.24 -0.03 0.37 -0.00 0.00 0.00 176.91 177.44 1p68 h GLN 49 N 0.37 0.00 0.00 -0.10 -0.00 -1.57 -3.23 115.11 110.58 1p68 h GLN 49 Ca 0.68 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 59.33 1p68 h GLN 49 Cb 1.65 0.00 0.00 0.00 0.00 0.00 0.00 27.48 29.13 1p68 h GLN 49 CO -0.44 0.03 0.00 0.41 0.00 0.00 0.00 178.83 178.83 1p68 n GLY 50 N -0.63 0.70 2.18 2.39 0.00 0.37 -4.54 105.19 105.65 1p68 n GLY 50 Ca -0.02 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.73 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 5.29 0.00 -0.02 0.00 0.44 -4.75 105.19 106.15 1p68 n GLY 51 Ca 0.00 -1.76 0.00 0.00 0.00 0.00 0.00 46.02 44.26 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 -1.01 1.74 0.32 -0.02 0.00 -1.25 -4.62 105.19 100.35 1p68 n GLY 52 Ca 0.58 0.00 0.19 0.00 0.00 0.00 0.00 46.02 46.79 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 -2.11 1.61 4.64 -1.84 -3.09 113.55 112.76 1p68 h SER 53 Ca 0.00 0.00 -0.76 0.00 -0.47 0.00 0.00 61.79 60.56 1p68 h SER 53 Cb 0.00 0.00 -0.19 0.00 -0.31 0.00 0.00 62.40 61.90 1p68 h SER 53 CO 0.00 0.00 1.45 0.61 -0.87 0.00 0.00 176.83 178.02 1p68 n GLY 54 N -1.20 4.21 0.00 -0.77 0.00 -1.26 -3.90 105.19 102.26 1p68 n GLY 54 Ca -0.03 -2.18 0.00 0.00 0.00 0.00 0.00 46.02 43.81 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 3.12 0.63 0.14 -0.02 0.00 -1.24 -5.00 105.19 102.82 1p68 n GLY 55 Ca 0.35 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 46.15 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 0.32 0.00 1.61 5.09 -1.65 -3.34 116.57 118.60 1p68 h LYS 56 Ca 0.00 -0.55 0.00 0.00 0.09 0.00 0.00 60.65 60.19 1p68 h LYS 56 Cb 0.00 0.21 0.00 0.00 0.10 0.00 0.00 32.23 32.54 1p68 h LYS 56 CO 0.00 1.26 0.00 -0.11 -2.09 0.00 0.00 179.45 178.51 1p68 n LEU 57 N -3.53 0.00 -0.09 7.07 7.94 -1.26 0.12 117.00 127.25 1p68 n LEU 57 Ca -0.29 0.47 -0.19 0.00 -1.11 0.00 0.00 56.01 54.89 1p68 n LEU 57 Cb 1.06 -0.47 -0.12 0.00 0.53 0.00 0.00 43.42 44.42 1p68 n LEU 57 CO 0.47 -0.33 -0.18 0.06 -1.11 0.00 0.00 177.39 176.30 1p68 h GLN 58 N 0.00 0.00 0.01 1.96 3.07 -1.90 -2.74 115.11 115.51 1p68 h GLN 58 Ca 0.00 0.00 -0.28 0.00 0.09 0.00 0.00 58.65 58.46 1p68 h GLN 58 Cb 0.14 0.00 -0.04 0.00 0.08 0.00 0.00 27.48 27.66 1p68 h GLN 58 CO 0.00 0.99 -1.54 0.93 0.09 0.00 0.00 178.83 179.30 1p68 h GLU 59 N -1.00 0.02 0.04 0.06 5.08 -1.66 -3.35 114.58 113.78 1p68 h GLU 59 Ca -0.22 -0.04 -0.23 0.00 -1.00 0.00 0.00 59.36 57.88 1p68 h GLU 59 Cb 1.18 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.44 1p68 h GLU 59 CO -0.13 0.68 -1.03 1.98 -1.00 0.00 0.00 179.01 179.51 1p68 h MET 60 N 0.01 0.19 -0.85 2.33 4.05 0.75 -3.15 114.93 118.27 1p68 h MET 60 Ca -0.22 -0.27 0.08 0.00 -0.28 0.00 0.00 59.70 59.01 1p68 h MET 60 Cb 1.96 0.09 -0.07 0.00 -0.80 0.00 0.00 31.60 32.78 1p68 h MET 60 CO 0.10 1.06 0.51 1.98 0.23 0.00 0.00 176.91 180.78 1p68 h MET 61 N 0.08 0.86 0.00 0.39 1.85 -1.55 0.28 114.93 116.84 1p68 h MET 61 Ca -0.07 -0.05 -0.06 0.00 -0.61 0.00 0.00 59.70 58.91 1p68 h MET 61 Cb 1.72 -0.19 -0.01 0.00 0.43 0.00 0.00 31.60 33.54 1p68 h MET 61 CO 0.16 0.57 -0.27 0.87 -0.40 0.00 0.00 176.91 177.84 1p68 h LYS 62 N 0.89 0.00 -0.30 0.39 6.56 -1.69 -1.82 116.57 120.60 1p68 h LYS 62 Ca 0.39 0.00 -0.07 0.00 -1.06 0.00 0.00 60.65 59.91 1p68 h LYS 62 Cb 0.28 0.00 -0.02 0.00 -0.57 0.00 0.00 32.23 31.92 1p68 h LYS 62 CO -0.21 0.27 -0.10 1.49 -2.06 0.00 0.00 179.45 178.83 1p68 h GLU 63 N 0.00 0.49 0.00 3.15 4.57 -0.42 0.76 114.58 123.14 1p68 h GLU 63 Ca -0.00 -0.13 -0.17 0.00 -1.18 0.00 0.00 59.36 57.87 1p68 h GLU 63 Cb 0.61 -0.06 -0.03 0.00 -0.16 0.00 0.00 28.75 29.11 1p68 h GLU 63 CO 0.03 0.60 -1.24 0.27 -1.18 0.00 0.00 179.01 177.50 1p68 h PHE 64 N 0.46 0.00 0.05 0.92 -5.15 -1.01 -3.34 116.94 108.87 1p68 h PHE 64 Ca 0.09 0.00 -0.26 0.00 -0.20 0.00 0.00 57.97 57.60 1p68 h PHE 64 Cb 0.46 0.00 -0.02 0.00 0.22 0.00 0.00 35.95 36.61 1p68 h PHE 64 CO 0.02 0.65 -1.29 0.37 -2.00 0.00 0.00 178.31 176.05 1p68 h GLN 65 N 0.00 0.12 -0.96 6.09 4.15 -1.06 -3.32 115.11 120.13 1p68 h GLN 65 Ca -0.14 -0.20 0.06 0.00 0.77 0.00 0.00 58.65 59.15 1p68 h GLN 65 Cb 1.61 0.07 -0.06 0.00 0.21 0.00 0.00 27.48 29.31 1p68 h GLN 65 CO 0.06 0.99 0.62 0.37 -1.93 0.00 0.00 178.83 178.94 1p68 h GLN 66 N 0.03 1.08 -0.76 1.69 -0.00 0.43 -1.98 115.11 115.59 1p68 h GLN 66 Ca -0.13 -0.06 0.16 0.00 -0.00 0.00 0.00 58.65 58.61 1p68 h GLN 66 Cb 1.91 -0.24 -0.10 0.00 0.00 0.00 0.00 27.48 29.04 1p68 h GLN 66 CO 0.14 0.71 0.27 0.28 0.00 0.00 0.00 178.83 180.23 1p68 h VAL 67 N 1.11 0.58 0.00 2.39 2.07 -1.69 0.89 116.25 121.61 1p68 h VAL 67 Ca 0.41 -0.13 0.00 0.00 0.82 0.00 0.00 66.70 67.80 1p68 h VAL 67 Cb 0.18 0.18 0.00 0.00 -1.52 0.00 0.00 31.29 30.12 1p68 h VAL 67 CO -0.16 0.07 0.00 0.18 0.02 0.00 0.00 177.57 177.68 1p68 n LEU 68 N -5.07 0.51 0.27 2.57 4.32 -0.75 -2.80 117.00 116.05 1p68 n LEU 68 Ca 0.15 0.66 -0.13 0.00 -0.02 0.00 0.00 56.01 56.68 1p68 n LEU 68 Cb 0.46 -0.64 -0.07 0.00 -1.62 0.00 0.00 43.42 41.56 1p68 n LEU 68 CO 0.15 -0.64 0.38 -0.78 -1.22 0.00 0.00 177.39 175.28 1p68 h ASP 69 N 0.00 -0.61 -0.93 -1.43 1.82 0.85 1.26 116.42 117.38 1p68 h ASP 69 Ca 0.00 -0.03 0.17 0.00 -0.39 0.00 0.00 57.03 56.78 1p68 h ASP 69 Cb 0.22 0.16 -0.08 0.00 0.68 0.00 0.00 39.33 40.30 1p68 h ASP 69 CO 0.00 -0.21 0.60 -0.08 -1.61 0.00 0.00 179.24 177.94 1p68 h GLU 70 N -1.11 0.64 0.02 0.28 4.57 -1.49 -0.45 114.58 117.04 1p68 h GLU 70 Ca -0.07 -0.04 -0.00 0.00 -1.18 0.00 0.00 59.36 58.07 1p68 h GLU 70 Cb 0.60 -0.14 0.00 0.00 -0.16 0.00 0.00 28.75 29.05 1p68 h GLU 70 CO 0.12 0.42 -0.01 1.25 -1.18 0.00 0.00 179.01 179.61 1p68 h LEU 71 N 0.66 -0.03 -1.84 1.64 5.85 -1.40 -3.16 115.31 117.04 1p68 h LEU 71 Ca 0.49 0.00 0.19 0.00 0.84 0.00 0.00 57.88 59.41 1p68 h LEU 71 Cb 0.87 0.01 -0.03 0.00 0.37 0.00 0.00 40.66 41.88 1p68 h LEU 71 CO -0.25 -0.00 0.64 -1.13 -0.34 0.00 0.00 178.44 177.36 1p68 h ASN 72 N -0.07 0.00 -0.39 1.25 -0.00 0.17 1.14 115.58 117.68 1p68 h ASN 72 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 56.30 56.30 1p68 h ASN 72 Cb 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 38.32 38.34 1p68 h ASN 72 CO 0.01 0.00 0.00 0.59 -0.00 0.00 0.00 177.43 178.03 1p68 n ASN 73 N -3.76 2.54 -1.10 1.15 3.02 -0.19 -4.06 115.26 112.86 1p68 n ASN 73 Ca 0.13 -2.12 -0.05 0.00 -0.03 0.00 0.00 54.58 52.51 1p68 n ASN 73 Cb 0.88 -0.35 -0.05 0.00 -0.61 0.00 0.00 39.78 39.64 1p68 n ASN 73 CO 0.00 0.00 0.00 1.41 -2.62 0.00 0.00 177.26 176.05 1p68 n HIS 74 N 0.62 -0.01 -1.43 3.10 8.25 0.38 -5.02 115.22 121.11 1p68 n HIS 74 Ca 0.14 -0.51 -0.13 0.00 -0.26 0.00 0.00 57.72 56.96 1p68 n HIS 74 Cb 0.45 0.39 -0.11 0.00 1.12 0.00 0.00 29.99 31.84 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 0.08 0.04 0.11 2.41 7.99 -0.52 -2.88 117.00 124.23 1p68 n LEU 75 Ca -0.22 -1.50 -0.20 0.00 -0.01 0.00 0.00 56.01 54.08 1p68 n LEU 75 Cb 0.78 -1.17 -0.15 0.00 -0.11 0.00 0.00 43.42 42.77 1p68 n LEU 75 CO -0.12 -2.39 -0.23 1.56 -1.51 0.00 0.00 177.39 174.69 1p68 h GLN 76 N 11.21 0.38 0.00 3.23 1.08 -1.69 -3.41 115.11 125.91 1p68 h GLN 76 Ca 0.01 -0.66 0.00 0.00 -1.45 0.00 0.00 58.65 56.55 1p68 h GLN 76 Cb 1.03 0.24 0.00 0.00 -0.05 0.00 0.00 27.48 28.71 1p68 h GLN 76 CO 1.15 1.30 -0.05 0.78 -0.95 0.00 0.00 178.83 181.06 1p68 h GLY 77 N 0.97 0.00 -5.97 3.46 0.00 -1.78 -3.50 103.07 96.27 1p68 h GLY 77 Ca -0.23 0.00 0.26 0.00 0.00 0.00 0.00 47.33 47.36 1p68 h GLY 77 CO 0.22 0.00 0.55 -0.32 0.00 0.00 0.00 176.54 176.99 1p68 s GLY 78 N -2.77 0.31 0.55 4.60 0.00 -1.26 -5.01 107.32 103.73 1p68 s GLY 78 Ca -0.01 3.69 0.49 0.00 0.00 0.00 0.00 44.72 48.88 1p68 s GLY 78 CO 0.02 3.39 1.57 0.07 0.00 0.00 0.00 173.10 178.15 1p68 h LYS 79 N 7.02 0.00 -1.29 2.90 -0.00 -1.89 0.18 116.57 123.49 1p68 h LYS 79 Ca -0.13 -0.00 0.39 0.00 -0.00 0.00 0.00 60.65 60.91 1p68 h LYS 79 Cb 1.13 -0.00 -0.10 0.00 -0.00 0.00 0.00 32.23 33.26 1p68 h LYS 79 CO 0.06 0.00 0.86 0.45 -0.00 0.00 0.00 179.45 180.83 1p68 h HIS 80 N 0.00 0.42 0.00 0.07 3.86 -1.98 1.18 115.15 118.70 1p68 h HIS 80 Ca 0.94 0.02 0.00 0.00 -1.16 0.00 0.00 60.37 60.17 1p68 h HIS 80 Cb 3.69 -0.11 0.00 0.00 1.06 0.00 0.00 27.41 32.05 1p68 h HIS 80 CO -0.00 -0.08 0.00 2.41 0.86 0.00 0.00 177.93 181.12 1p68 n THR 81 N -4.51 0.00 -0.33 2.45 -1.04 0.64 -3.06 114.28 108.43 1p68 n THR 81 Ca 0.33 0.90 0.16 0.00 -2.04 0.00 0.00 64.05 63.41 1p68 n THR 81 Cb 1.31 -1.76 0.39 0.00 -1.82 0.00 0.00 70.33 68.45 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 0.63 -0.97 12.58 2.07 -1.55 0.28 116.25 129.29 1p68 h VAL 82 Ca 0.00 -0.21 0.23 0.00 0.82 0.00 0.00 66.70 67.54 1p68 h VAL 82 Cb 0.00 -0.04 -0.12 0.00 -1.52 0.00 0.00 31.29 29.61 1p68 h VAL 82 CO 0.00 0.11 0.54 0.45 0.02 0.00 0.00 177.57 178.69 1p68 h HIS 83 N 0.62 0.92 0.00 1.57 3.86 0.13 4.00 115.15 126.24 1p68 h HIS 83 Ca 0.59 0.04 -0.16 0.00 -1.16 0.00 0.00 60.37 59.67 1p68 h HIS 83 Cb 1.12 -0.25 -0.02 0.00 1.06 0.00 0.00 27.41 29.31 1p68 h HIS 83 CO -0.00 0.06 -0.77 0.45 0.86 0.00 0.00 177.93 178.53 1p68 h HIS 84 N 0.56 0.00 0.10 2.45 3.86 -0.40 -1.84 115.15 119.88 1p68 h HIS 84 Ca 0.61 0.00 -0.31 0.00 -1.16 0.00 0.00 60.37 59.51 1p68 h HIS 84 Cb 1.12 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.58 1p68 h HIS 84 CO -0.04 0.77 -1.59 -0.84 0.86 0.00 0.00 177.93 177.08 1p68 h ILE 85 N 0.00 1.07 -0.13 2.45 3.07 0.14 -2.95 117.51 121.16 1p68 h ILE 85 Ca -0.01 -2.75 -0.23 0.00 1.55 0.00 0.00 64.86 63.43 1p68 h ILE 85 Cb 1.40 2.69 0.01 0.00 -0.27 0.00 0.00 36.82 40.65 1p68 h ILE 85 CO 0.10 0.79 -0.81 1.05 -1.05 0.00 0.00 178.15 178.23 1p68 h GLU 86 N 0.06 0.76 -0.06 0.16 4.11 0.71 1.27 114.58 121.59 1p68 h GLU 86 Ca -0.26 -0.65 -0.08 0.00 0.07 0.00 0.00 59.36 58.44 1p68 h GLU 86 Cb 2.01 0.14 -0.01 0.00 0.50 0.00 0.00 28.75 31.39 1p68 h GLU 86 CO 0.14 1.25 -0.33 1.96 0.07 0.00 0.00 179.01 182.11 1p68 h GLN 87 N 0.51 0.11 0.13 1.06 7.50 -1.47 1.01 115.11 123.95 1p68 h GLN 87 Ca -0.06 -0.04 -0.23 0.00 0.50 0.00 0.00 58.65 58.82 1p68 h GLN 87 Cb 1.44 -0.01 0.01 0.00 0.05 0.00 0.00 27.48 28.98 1p68 h GLN 87 CO 0.17 0.43 -1.11 -0.91 -1.50 0.00 0.00 178.83 175.91 1p68 h ASN 88 N 0.10 0.42 0.15 1.46 2.35 -1.36 -2.97 115.58 115.74 1p68 h ASN 88 Ca 0.01 -0.90 -0.01 0.00 -0.55 0.00 0.00 56.30 54.86 1p68 h ASN 88 Cb 0.63 -0.14 0.00 0.00 0.05 0.00 0.00 38.32 38.86 1p68 h ASN 88 CO 0.05 1.50 -0.07 0.40 -1.65 0.00 0.00 177.43 177.66 1p68 h ILE 89 N -0.35 0.80 -0.13 2.81 2.04 0.17 0.45 117.51 123.31 1p68 h ILE 89 Ca -0.22 -1.19 0.04 0.00 1.00 0.00 0.00 64.86 64.48 1p68 h ILE 89 Cb 1.70 1.38 -0.01 0.00 -0.74 0.00 0.00 36.82 39.15 1p68 h ILE 89 CO 0.10 0.22 0.10 0.11 0.00 0.00 0.00 178.15 178.68 1p68 h LYS 90 N -0.90 0.00 -0.01 2.37 1.79 0.89 0.85 116.57 121.56 1p68 h LYS 90 Ca -0.02 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.45 1p68 h LYS 90 Cb 0.51 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.16 1p68 h LYS 90 CO 0.03 0.00 -0.14 -1.91 -1.08 0.00 0.00 179.45 176.35 1p68 n GLU 91 N -4.35 1.27 -0.05 3.15 2.13 -1.12 -4.02 120.64 117.66 1p68 n GLU 91 Ca 0.00 -0.78 -0.15 0.00 0.66 0.00 0.00 57.16 56.90 1p68 n GLU 91 Cb 0.22 -1.48 -0.13 0.00 0.27 0.00 0.00 31.44 30.32 1p68 n GLU 91 CO 0.00 0.00 0.00 0.97 -0.41 0.00 0.00 177.13 177.69 1p68 h ILE 92 N 1.90 1.71 -0.74 6.31 6.09 0.30 -3.24 117.51 129.83 1p68 h ILE 92 Ca 0.00 -2.24 0.22 0.00 -1.37 0.00 0.00 64.86 61.46 1p68 h ILE 92 Cb 0.53 3.22 -0.03 0.00 0.47 0.00 0.00 36.82 41.01 1p68 h ILE 92 CO 0.00 0.59 0.75 2.19 -3.07 0.00 0.00 178.15 178.61 1p68 h PHE 93 N -0.83 0.00 0.25 2.19 -0.00 -1.60 0.65 116.94 117.59 1p68 h PHE 93 Ca -0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 57.97 57.94 1p68 h PHE 93 Cb 1.04 0.00 0.00 0.00 -0.00 0.00 0.00 35.95 37.00 1p68 h PHE 93 CO 0.25 0.00 -0.12 1.25 -0.00 0.00 0.00 178.31 179.69 1p68 h HIS 94 N 0.00 -0.31 0.00 6.09 2.76 -1.76 1.05 115.15 122.98 1p68 h HIS 94 Ca 0.35 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.52 1p68 h HIS 94 Cb 1.85 0.10 0.00 0.00 1.55 0.00 0.00 27.41 30.91 1p68 h HIS 94 CO 0.00 -0.19 0.00 0.72 -1.30 0.00 0.00 177.93 177.16 1p68 n HIS 95 N -3.12 0.43 -0.03 5.26 8.25 -0.63 0.41 115.22 125.78 1p68 n HIS 95 Ca -0.04 0.22 -0.01 0.00 -0.26 0.00 0.00 57.72 57.63 1p68 n HIS 95 Cb 0.13 -0.85 -0.00 0.00 1.12 0.00 0.00 29.99 30.38 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 -1.78 2.41 3.38 -0.57 -3.27 115.31 115.48 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 0.03 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.78 1p68 h LEU 96 CO 0.00 0.33 0.00 -0.33 0.09 0.00 0.00 178.44 178.53 1p68 h GLU 97 N -0.50 0.00 -0.08 1.13 5.08 0.13 0.22 114.58 120.57 1p68 h GLU 97 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1p68 h GLU 97 Cb 0.15 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.40 1p68 h GLU 97 CO 0.00 0.00 0.00 0.39 -1.00 0.00 0.00 179.01 178.40 1p68 n GLU 98 N -2.56 1.50 -0.06 2.33 -0.58 0.16 -3.12 120.64 118.31 1p68 n GLU 98 Ca -0.01 -0.74 -0.06 0.00 -0.42 0.00 0.00 57.16 55.93 1p68 n GLU 98 Cb 0.10 -1.41 -0.02 0.00 -0.57 0.00 0.00 31.44 29.54 1p68 n GLU 98 CO 0.00 0.00 0.00 -0.11 -0.48 0.00 0.00 177.13 176.54 1p68 n LEU 99 N -0.06 1.33 0.25 -4.62 7.94 0.78 -4.29 117.00 118.33 1p68 n LEU 99 Ca 0.17 0.23 0.09 0.00 -1.11 0.00 0.00 56.01 55.38 1p68 n LEU 99 Cb 0.26 -0.65 0.64 0.00 0.53 0.00 0.00 43.42 44.20 1p68 n LEU 99 CO 0.14 -0.35 1.01 0.58 -1.11 0.00 0.00 177.39 177.65 1p68 h VAL 100 N -0.67 0.93 -0.83 1.96 2.07 -1.72 -1.90 116.25 116.10 1p68 h VAL 100 Ca 0.00 -0.29 -0.48 0.00 0.82 0.00 0.00 66.70 66.75 1p68 h VAL 100 Cb 0.67 1.16 -0.25 0.00 -1.52 0.00 0.00 31.29 31.35 1p68 h VAL 100 CO 0.00 0.08 0.61 1.41 0.02 0.00 0.00 177.57 179.69 1p68 n HIS 101 N -4.26 2.60 -0.97 1.57 8.25 -1.18 -4.92 115.22 116.31 1p68 n HIS 101 Ca -0.03 -2.01 0.00 0.00 -0.26 0.00 0.00 57.72 55.42 1p68 n HIS 101 Cb 0.16 -1.00 0.00 0.00 1.12 0.00 0.00 29.99 30.27 1p68 n HIS 101 CO 0.00 0.00 0.00 -2.13 0.64 0.00 0.00 176.34 174.85