#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 4.28 -0.51 2.03 4.02 -1.26 -4.62 117.16 121.11 1p68 n TYR 2 Ca 0.00 -3.54 0.00 0.00 -0.01 0.00 0.00 57.90 54.35 1p68 n TYR 2 Cb 0.00 -1.51 0.00 0.00 -0.02 0.00 0.00 39.34 37.81 1p68 n TYR 2 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 1p68 n GLY 3 N 2.21 -0.16 0.14 2.72 0.00 -1.26 -3.58 105.19 105.25 1p68 n GLY 3 Ca 0.25 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.39 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 -0.04 1.61 1.63 -1.95 -3.20 116.57 114.62 1p68 h LYS 4 Ca 0.00 0.00 0.01 0.00 -0.85 0.00 0.00 60.65 59.81 1p68 h LYS 4 Cb 0.43 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 32.06 1p68 h LYS 4 CO 0.00 0.00 0.32 1.25 -3.45 0.00 0.00 179.45 177.57 1p68 h LEU 5 N 0.00 0.00 -0.69 5.20 7.12 -1.93 0.23 115.31 125.24 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 0.89 0.00 -0.03 0.00 -0.53 0.00 0.00 40.66 40.98 1p68 h LEU 5 CO 0.00 0.00 0.40 -0.55 -0.13 0.00 0.00 178.44 178.16 1p68 h ASN 6 N 0.00 0.85 -1.00 1.25 -1.07 -1.93 -1.02 115.58 112.66 1p68 h ASN 6 Ca 0.02 -0.08 0.29 0.00 0.07 0.00 0.00 56.30 56.60 1p68 h ASN 6 Cb 0.66 -0.21 -0.04 0.00 -2.07 0.00 0.00 38.32 36.65 1p68 h ASN 6 CO -0.00 0.68 0.75 -0.78 0.07 0.00 0.00 177.43 178.14 1p68 h ASP 7 N 0.94 0.00 0.52 6.14 3.58 -0.80 0.92 116.42 127.73 1p68 h ASP 7 Ca 0.25 0.00 -0.29 0.00 0.42 0.00 0.00 57.03 57.40 1p68 h ASP 7 Cb 0.00 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 41.04 1p68 h ASP 7 CO -0.04 0.00 -1.48 0.25 -2.88 0.00 0.00 179.24 175.08 1p68 h LEU 8 N 0.00 0.30 -1.63 2.28 7.12 -1.33 -3.30 115.31 118.75 1p68 h LEU 8 Ca 0.48 -0.42 -0.04 0.00 0.13 0.00 0.00 57.88 58.03 1p68 h LEU 8 Cb 1.97 -0.10 -0.01 0.00 -0.53 0.00 0.00 40.66 41.99 1p68 h LEU 8 CO -0.01 1.35 -0.19 -0.07 -0.13 0.00 0.00 178.44 179.39 1p68 h LEU 9 N 0.05 0.00 -0.37 2.25 3.38 0.16 -2.94 115.31 117.85 1p68 h LEU 9 Ca -0.22 0.00 0.07 0.00 0.09 0.00 0.00 57.88 57.83 1p68 h LEU 9 Cb 1.98 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 42.66 1p68 h LEU 9 CO 0.15 0.19 -0.09 -0.08 0.09 0.00 0.00 178.44 178.71 1p68 h GLU 10 N 0.00 0.00 -0.56 1.13 4.57 -1.07 -1.70 114.58 116.95 1p68 h GLU 10 Ca -0.00 -0.00 0.08 0.00 -1.18 0.00 0.00 59.36 58.26 1p68 h GLU 10 Cb 0.35 -0.00 -0.07 0.00 -0.16 0.00 0.00 28.75 28.88 1p68 h GLU 10 CO 0.03 0.00 0.21 -0.44 -1.18 0.00 0.00 179.01 177.63 1p68 h ASP 11 N 0.00 0.21 0.42 1.04 5.19 -1.70 -0.98 116.42 120.61 1p68 h ASP 11 Ca 0.18 0.07 -0.01 0.00 -0.62 0.00 0.00 57.03 56.65 1p68 h ASP 11 Cb 0.27 0.05 -0.02 0.00 0.18 0.00 0.00 39.33 39.81 1p68 h ASP 11 CO -0.38 0.14 -0.47 0.25 -3.12 0.00 0.00 179.24 175.66 1p68 h LEU 12 N 0.39 -1.29 -1.26 1.55 6.46 -1.42 0.95 115.31 120.68 1p68 h LEU 12 Ca 0.28 0.11 0.17 0.00 -0.12 0.00 0.00 57.88 58.32 1p68 h LEU 12 Cb 0.32 0.43 -0.08 0.00 -0.73 0.00 0.00 40.66 40.60 1p68 h LEU 12 CO -0.28 -0.60 0.60 -0.61 -0.62 0.00 0.00 178.44 176.93 1p68 h GLN 13 N -0.90 0.63 0.00 1.25 4.15 -1.08 0.18 115.11 119.34 1p68 h GLN 13 Ca -0.05 -0.04 -0.19 0.00 0.77 0.00 0.00 58.65 59.14 1p68 h GLN 13 Cb 0.79 -0.14 -0.02 0.00 0.21 0.00 0.00 27.48 28.31 1p68 h GLN 13 CO -0.08 0.42 -0.88 1.49 -1.93 0.00 0.00 178.83 177.85 1p68 h GLU 14 N 0.65 0.02 0.00 1.69 4.57 -0.65 -3.04 114.58 117.82 1p68 h GLU 14 Ca 0.49 -0.02 -0.04 0.00 -1.18 0.00 0.00 59.36 58.61 1p68 h GLU 14 Cb 0.89 0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 29.48 1p68 h GLU 14 CO -0.25 0.88 -0.19 -0.24 -1.18 0.00 0.00 179.01 178.04 1p68 h VAL 15 N 0.01 0.88 -0.88 0.32 3.04 0.39 -1.72 116.25 118.29 1p68 h VAL 15 Ca -0.01 -0.70 -0.02 0.00 -1.01 0.00 0.00 66.70 64.96 1p68 h VAL 15 Cb 1.55 1.41 -0.04 0.00 -2.01 0.00 0.00 31.29 32.19 1p68 h VAL 15 CO 0.12 0.18 0.48 -0.07 -1.01 0.00 0.00 177.57 177.26 1p68 h LEU 16 N 0.00 1.10 -1.00 3.16 -0.00 -1.14 -2.34 115.31 115.09 1p68 h LEU 16 Ca -0.00 -0.10 0.41 0.00 -0.00 0.00 0.00 57.88 58.19 1p68 h LEU 16 Cb 0.39 -0.28 -0.17 0.00 -0.00 0.00 0.00 40.66 40.60 1p68 h LEU 16 CO 0.02 0.89 0.56 1.17 -0.00 0.00 0.00 178.44 181.08 1p68 n LYS 17 N -4.33 -0.05 0.21 1.13 4.81 -0.65 0.18 118.16 119.46 1p68 n LYS 17 Ca 0.09 1.31 -0.14 0.00 -0.87 0.00 0.00 58.31 58.70 1p68 n LYS 17 Cb 0.10 -2.38 -0.08 0.00 0.02 0.00 0.00 35.03 32.70 1p68 n LYS 17 CO 0.00 0.00 0.00 -0.91 1.17 0.00 0.00 177.40 177.66 1p68 h ASN 18 N 0.00 -0.46 -0.97 3.14 2.35 -1.57 -3.19 115.58 114.88 1p68 h ASN 18 Ca 0.82 -0.11 0.25 0.00 -0.55 0.00 0.00 56.30 56.70 1p68 h ASN 18 Cb 2.22 0.12 -0.18 0.00 0.05 0.00 0.00 38.32 40.53 1p68 h ASN 18 CO -0.70 -0.11 -0.06 -0.11 -1.65 0.00 0.00 177.43 174.79 1p68 n LEU 19 N -5.21 -0.18 -0.31 1.61 0.00 0.49 0.23 117.00 113.63 1p68 n LEU 19 Ca -0.10 1.66 0.19 0.00 0.00 0.00 0.00 56.01 57.75 1p68 n LEU 19 Cb 0.29 -0.57 0.45 0.00 0.00 0.00 0.00 43.42 43.58 1p68 n LEU 19 CO 0.31 -1.66 1.21 0.45 0.00 0.00 0.00 177.39 177.70 1p68 h HIS 20 N 0.00 0.75 -0.45 1.96 3.86 -1.29 1.38 115.15 121.36 1p68 h HIS 20 Ca 0.55 0.02 0.00 0.00 -1.16 0.00 0.00 60.37 59.79 1p68 h HIS 20 Cb 1.07 -0.22 0.00 0.00 1.06 0.00 0.00 27.41 29.32 1p68 h HIS 20 CO -0.57 0.14 0.00 1.63 0.86 0.00 0.00 177.93 179.99 1p68 n LYS 21 N -4.63 2.18 -0.01 2.45 4.76 0.13 -3.65 118.16 119.40 1p68 n LYS 21 Ca 0.23 -1.83 0.00 0.00 -2.87 0.00 0.00 58.31 53.84 1p68 n LYS 21 Cb 0.73 -1.42 0.00 0.00 -1.84 0.00 0.00 35.03 32.49 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 0.99 0.00 0.07 4.39 4.13 0.15 -4.89 115.26 120.10 1p68 n ASN 22 Ca 0.18 -1.01 -0.11 0.00 1.68 0.00 0.00 54.58 55.32 1p68 n ASN 22 Cb 0.45 -0.00 -0.01 0.00 -1.54 0.00 0.00 39.78 38.68 1p68 n ASN 22 CO 0.00 0.00 0.00 4.11 0.28 0.00 0.00 177.26 181.65 1p68 h TRP 23 N 0.00 0.50 0.00 3.10 5.08 0.15 -3.30 115.95 121.48 1p68 h TRP 23 Ca 0.00 -0.26 0.00 0.00 1.08 0.00 0.00 58.89 59.71 1p68 h TRP 23 Cb 1.00 -0.06 0.00 0.00 -3.00 0.00 0.00 29.16 27.10 1p68 h TRP 23 CO -0.00 1.05 0.00 1.58 -1.28 0.00 0.00 178.44 179.79 1p68 n HIS 24 N -3.75 -0.36 0.00 0.12 -0.00 -1.24 -3.77 115.22 106.22 1p68 n HIS 24 Ca -0.05 0.01 0.00 0.00 -0.00 0.00 0.00 57.72 57.68 1p68 n HIS 24 Cb 0.79 0.09 0.00 0.00 -0.00 0.00 0.00 29.99 30.86 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 0.68 0.00 1.57 0.00 -1.26 -4.71 105.19 100.43 1p68 n GLY 25 Ca 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 45.99 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 2.28 5.55 0.07 -0.02 0.00 -1.24 -4.60 105.19 107.22 1p68 n GLY 26 Ca 0.00 -1.09 0.11 0.00 0.00 0.00 0.00 46.02 45.04 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 0.53 0.15 1.61 4.81 -1.25 -3.67 118.16 120.35 1p68 n LYS 27 Ca 0.00 0.01 -0.14 0.00 -0.87 0.00 0.00 58.31 57.30 1p68 n LYS 27 Cb 0.00 -1.69 -0.07 0.00 0.02 0.00 0.00 35.03 33.30 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 -0.99 1.74 3.14 3.32 -1.96 1.09 116.42 122.76 1p68 h ASP 28 Ca 0.00 0.10 0.00 0.00 0.02 0.00 0.00 57.03 57.15 1p68 h ASP 28 Cb 0.93 0.36 0.00 0.00 0.22 0.00 0.00 39.33 40.84 1p68 h ASP 28 CO 0.00 -0.46 0.00 0.78 -1.72 0.00 0.00 179.24 177.84 1p68 h ASN 29 N -0.63 0.00 0.83 6.45 2.35 -1.98 -3.19 115.58 119.40 1p68 h ASN 29 Ca 0.01 0.00 -0.24 0.00 -0.55 0.00 0.00 56.30 55.52 1p68 h ASN 29 Cb 0.63 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.98 1p68 h ASN 29 CO -0.15 0.00 -1.14 0.25 -1.65 0.00 0.00 177.43 174.73 1p68 h LEU 30 N 0.00 0.14 -1.31 1.61 7.12 -1.47 -3.29 115.31 118.11 1p68 h LEU 30 Ca 0.00 -0.16 0.20 0.00 0.13 0.00 0.00 57.88 58.05 1p68 h LEU 30 Cb 0.87 -0.05 -0.08 0.00 -0.53 0.00 0.00 40.66 40.87 1p68 h LEU 30 CO 0.00 1.13 0.61 -0.74 -0.13 0.00 0.00 178.44 179.31 1p68 h HIS 31 N 0.02 0.75 0.00 1.25 2.76 0.12 1.18 115.15 121.24 1p68 h HIS 31 Ca -0.08 0.02 -0.09 0.00 -2.20 0.00 0.00 60.37 58.03 1p68 h HIS 31 Cb 1.86 -0.23 -0.01 0.00 1.55 0.00 0.00 27.41 30.58 1p68 h HIS 31 CO 0.02 0.18 -0.43 -0.44 -1.30 0.00 0.00 177.93 175.95 1p68 h ASP 32 N 0.54 0.00 0.09 3.26 5.19 -1.73 -0.85 116.42 122.93 1p68 h ASP 32 Ca 0.52 0.00 -0.33 0.00 -0.62 0.00 0.00 57.03 56.60 1p68 h ASP 32 Cb 1.10 0.00 -0.02 0.00 0.18 0.00 0.00 39.33 40.59 1p68 h ASP 32 CO -0.26 0.43 -1.82 0.55 -3.12 0.00 0.00 179.24 175.02 1p68 n VAL 33 N -3.34 1.72 0.10 -1.35 3.14 0.10 -4.19 118.33 114.52 1p68 n VAL 33 Ca 0.01 -0.49 -0.05 0.00 -2.96 0.00 0.00 64.34 60.85 1p68 n VAL 33 Cb 0.63 -1.82 0.10 0.00 -1.06 0.00 0.00 33.84 31.70 1p68 n VAL 33 CO 0.00 0.00 0.00 -0.78 -6.46 0.00 0.00 176.83 169.59 1p68 h ASP 34 N -0.22 0.17 -0.77 6.55 3.58 0.11 -2.80 116.42 123.05 1p68 h ASP 34 Ca -0.41 -0.11 0.22 0.00 0.42 0.00 0.00 57.03 57.15 1p68 h ASP 34 Cb 1.84 -0.05 -0.03 0.00 1.72 0.00 0.00 39.33 42.81 1p68 h ASP 34 CO 0.00 0.79 0.57 -1.13 -2.88 0.00 0.00 179.24 176.60 1p68 h ASN 35 N 0.10 0.00 0.10 2.28 -0.73 -1.30 1.18 115.58 117.20 1p68 h ASN 35 Ca -0.01 0.00 -0.18 0.00 1.87 0.00 0.00 56.30 57.97 1p68 h ASN 35 Cb 1.20 0.00 -0.00 0.00 0.27 0.00 0.00 38.32 39.79 1p68 h ASN 35 CO 0.10 0.00 -0.68 0.45 -0.37 0.00 0.00 177.43 176.93 1p68 h HIS 36 N 0.00 0.70 0.19 0.67 3.86 -1.66 -2.61 115.15 116.30 1p68 h HIS 36 Ca 0.36 -0.29 -0.01 0.00 -1.16 0.00 0.00 60.37 59.28 1p68 h HIS 36 Cb 1.50 -0.12 0.00 0.00 1.06 0.00 0.00 27.41 29.85 1p68 h HIS 36 CO 0.00 1.05 -0.09 1.25 0.86 0.00 0.00 177.93 181.00 1p68 h LEU 37 N 0.38 -0.21 -1.40 2.43 7.12 0.12 -2.89 115.31 120.86 1p68 h LEU 37 Ca -0.02 0.01 0.36 0.00 0.13 0.00 0.00 57.88 58.35 1p68 h LEU 37 Cb 1.25 0.06 -0.11 0.00 -0.53 0.00 0.00 40.66 41.33 1p68 h LEU 37 CO 0.12 -0.09 0.77 -0.61 -0.13 0.00 0.00 178.44 178.50 1p68 h GLN 38 N -0.39 0.22 -0.07 1.25 4.15 -0.96 1.35 115.11 120.65 1p68 h GLN 38 Ca -0.03 -0.01 -0.07 0.00 0.77 0.00 0.00 58.65 59.31 1p68 h GLN 38 Cb 0.19 -0.05 -0.01 0.00 0.21 0.00 0.00 27.48 27.82 1p68 h GLN 38 CO 0.04 0.14 -0.26 -0.97 -1.93 0.00 0.00 178.83 175.85 1p68 h ASN 39 N 0.22 0.12 0.30 -0.69 -1.24 -1.48 -3.05 115.58 109.76 1p68 h ASN 39 Ca 0.71 -0.03 -0.01 0.00 0.71 0.00 0.00 56.30 57.67 1p68 h ASN 39 Cb 2.08 -0.03 0.00 0.00 0.73 0.00 0.00 38.32 41.10 1p68 h ASN 39 CO -0.35 0.39 -0.15 0.58 -1.29 0.00 0.00 177.43 176.61 1p68 h VAL 40 N 0.11 0.73 -0.90 2.57 2.07 0.20 -2.97 116.25 118.05 1p68 h VAL 40 Ca 0.02 -0.42 0.33 0.00 0.82 0.00 0.00 66.70 67.45 1p68 h VAL 40 Cb 0.53 0.95 -0.17 0.00 -1.52 0.00 0.00 31.29 31.08 1p68 h VAL 40 CO 0.04 0.09 0.32 -0.38 0.02 0.00 0.00 177.57 177.65 1p68 n ILE 41 N -5.17 -0.38 -0.06 4.57 2.08 -1.08 0.18 119.36 119.50 1p68 n ILE 41 Ca -0.10 1.89 -0.15 0.00 0.56 0.00 0.00 62.75 64.95 1p68 n ILE 41 Cb 0.24 -2.96 -0.04 0.00 -0.75 0.00 0.00 39.64 36.13 1p68 n ILE 41 CO 0.00 0.00 0.00 -0.33 0.56 0.00 0.00 176.55 176.78 1p68 h GLU 42 N 0.00 0.85 0.00 0.38 4.39 -1.62 0.81 114.58 119.39 1p68 h GLU 42 Ca 0.69 -0.56 -0.11 0.00 0.34 0.00 0.00 59.36 59.72 1p68 h GLU 42 Cb 1.71 0.08 -0.02 0.00 -0.10 0.00 0.00 28.75 30.43 1p68 h GLU 42 CO -0.75 1.19 -0.51 -0.44 -1.16 0.00 0.00 179.01 177.34 1p68 h ASP 43 N 0.64 0.00 0.16 1.42 5.19 0.21 0.22 116.42 124.25 1p68 h ASP 43 Ca 0.00 0.00 -0.35 0.00 -0.62 0.00 0.00 57.03 56.06 1p68 h ASP 43 Cb 1.20 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.71 1p68 h ASP 43 CO 0.13 0.51 -1.78 0.40 -3.12 0.00 0.00 179.24 175.38 1p68 h ILE 44 N 0.00 0.86 -0.12 0.35 1.08 0.97 -2.89 117.51 117.77 1p68 h ILE 44 Ca -0.01 -2.45 -0.22 0.00 -0.39 0.00 0.00 64.86 61.79 1p68 h ILE 44 Cb 0.98 2.69 0.01 0.00 -3.07 0.00 0.00 36.82 37.42 1p68 h ILE 44 CO 0.07 0.85 -0.81 0.45 -0.69 0.00 0.00 178.15 178.01 1p68 h HIS 45 N 0.04 0.98 0.00 1.37 3.86 0.65 0.77 115.15 122.82 1p68 h HIS 45 Ca -0.36 -0.45 -0.09 0.00 -1.16 0.00 0.00 60.37 58.31 1p68 h HIS 45 Cb 2.04 -0.14 -0.01 0.00 1.06 0.00 0.00 27.41 30.35 1p68 h HIS 45 CO 0.10 1.27 -0.44 -0.44 0.86 0.00 0.00 177.93 179.28 1p68 h ASP 46 N 0.47 0.00 0.06 2.45 5.19 -0.73 -3.28 116.42 120.58 1p68 h ASP 46 Ca -0.06 0.00 -0.26 0.00 -0.62 0.00 0.00 57.03 56.09 1p68 h ASP 46 Cb 1.44 0.00 -0.02 0.00 0.18 0.00 0.00 39.33 40.93 1p68 h ASP 46 CO 0.16 0.44 -1.41 -0.26 -3.12 0.00 0.00 179.24 175.05 1p68 h PHE 47 N 0.00 0.22 -1.27 4.55 -1.00 -1.42 -3.24 116.94 114.78 1p68 h PHE 47 Ca -0.00 -0.16 0.37 0.00 2.81 0.00 0.00 57.97 60.98 1p68 h PHE 47 Cb 1.06 -0.01 -0.07 0.00 3.61 0.00 0.00 35.95 40.53 1p68 h PHE 47 CO 0.00 1.55 0.88 0.00 -1.61 0.00 0.00 178.31 179.13 1p68 h MET 48 N -0.59 0.10 0.00 1.51 -0.00 0.49 1.11 114.93 117.56 1p68 h MET 48 Ca -0.34 -0.01 -0.05 0.00 -0.00 0.00 0.00 59.70 59.30 1p68 h MET 48 Cb 1.57 -0.02 -0.01 0.00 -0.00 0.00 0.00 31.60 33.14 1p68 h MET 48 CO -0.07 0.07 -0.25 1.96 -0.00 0.00 0.00 176.91 178.62 1p68 h GLN 49 N 0.11 0.00 0.00 -0.10 1.08 -1.61 -3.37 115.11 111.21 1p68 h GLN 49 Ca 0.65 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.85 1p68 h GLN 49 Cb 2.32 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 29.75 1p68 h GLN 49 CO -0.13 0.25 0.00 0.41 -0.95 0.00 0.00 178.83 178.40 1p68 n GLY 50 N -0.39 0.46 0.31 3.46 0.00 0.38 -3.88 105.19 105.53 1p68 n GLY 50 Ca -0.01 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.11 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 1.47 0.00 -0.02 0.00 -1.42 -3.41 103.07 99.68 1p68 h GLY 51 Ca 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 47.33 47.13 1p68 h GLY 51 CO 0.00 -0.17 0.00 0.61 0.00 0.00 0.00 176.54 176.98 1p68 n GLY 52 N -1.33 0.00 0.31 4.60 0.00 -1.20 -4.98 105.19 102.59 1p68 n GLY 52 Ca 0.20 0.00 0.17 0.00 0.00 0.00 0.00 46.02 46.39 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 -0.98 1.61 4.64 -1.76 -2.97 113.55 114.09 1p68 h SER 53 Ca 0.00 0.00 -0.67 0.00 -0.47 0.00 0.00 61.79 60.65 1p68 h SER 53 Cb 0.00 0.00 -0.12 0.00 -0.31 0.00 0.00 62.40 61.97 1p68 h SER 53 CO 0.00 0.00 2.12 0.61 -0.87 0.00 0.00 176.83 178.69 1p68 n GLY 54 N -1.29 4.90 0.00 -0.77 0.00 -1.26 -3.78 105.19 102.98 1p68 n GLY 54 Ca -0.02 -1.94 0.00 0.00 0.00 0.00 0.00 46.02 44.06 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 1.78 0.18 0.08 -0.02 0.00 -1.16 -4.98 105.19 101.07 1p68 n GLY 55 Ca 0.61 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 46.55 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 -0.00 -1.64 -3.32 116.57 113.22 1p68 h LYS 56 Ca 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 60.65 60.65 1p68 h LYS 56 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 32.23 32.23 1p68 h LYS 56 CO 0.00 0.61 0.00 -0.11 -0.00 0.00 0.00 179.45 179.95 1p68 n LEU 57 N -3.11 0.11 -0.09 7.07 7.94 -1.25 0.18 117.00 127.85 1p68 n LEU 57 Ca -0.13 0.55 -0.19 0.00 -1.11 0.00 0.00 56.01 55.13 1p68 n LEU 57 Cb 1.03 -0.56 -0.12 0.00 0.53 0.00 0.00 43.42 44.30 1p68 n LEU 57 CO 0.45 -0.55 -0.15 0.06 -1.11 0.00 0.00 177.39 176.10 1p68 h GLN 58 N 0.00 0.01 0.06 1.96 3.07 -1.89 -2.83 115.11 115.49 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 0.04 0.00 -0.03 0.00 0.08 0.00 0.00 27.48 27.58 1p68 h GLN 58 CO 0.00 1.00 -1.65 0.93 0.09 0.00 0.00 178.83 179.21 1p68 h GLU 59 N -0.98 0.13 0.00 0.06 4.39 -1.64 -3.34 114.58 113.20 1p68 h GLU 59 Ca -0.21 -0.22 -0.11 0.00 0.34 0.00 0.00 59.36 59.16 1p68 h GLU 59 Cb 1.19 0.08 -0.02 0.00 -0.10 0.00 0.00 28.75 29.91 1p68 h GLU 59 CO -0.12 0.88 -0.52 1.98 -1.16 0.00 0.00 179.01 180.06 1p68 h MET 60 N 0.04 0.00 -0.30 2.33 4.05 0.17 -3.21 114.93 118.00 1p68 h MET 60 Ca -0.27 0.00 0.02 0.00 -0.28 0.00 0.00 59.70 59.17 1p68 h MET 60 Cb 2.00 0.00 -0.03 0.00 -0.80 0.00 0.00 31.60 32.77 1p68 h MET 60 CO 0.11 0.52 0.14 1.98 0.23 0.00 0.00 176.91 179.90 1p68 h MET 61 N 0.00 0.29 0.00 0.39 1.85 -1.56 -0.32 114.93 115.59 1p68 h MET 61 Ca -0.01 -0.02 -0.01 0.00 -0.61 0.00 0.00 59.70 59.06 1p68 h MET 61 Cb 1.13 -0.07 -0.00 0.00 0.43 0.00 0.00 31.60 33.10 1p68 h MET 61 CO 0.07 0.19 -0.05 -0.22 -0.40 0.00 0.00 176.91 176.50 1p68 h LYS 62 N 0.30 0.00 -0.12 0.39 3.64 -1.70 -1.44 116.57 117.64 1p68 h LYS 62 Ca 0.12 0.00 -0.09 0.00 -1.27 0.00 0.00 60.65 59.41 1p68 h LYS 62 Cb 0.05 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 31.86 1p68 h LYS 62 CO -0.09 0.05 -0.34 1.49 -2.27 0.00 0.00 179.45 178.29 1p68 h GLU 63 N 0.00 0.24 0.06 1.90 4.57 -1.09 0.80 114.58 121.05 1p68 h GLU 63 Ca -0.00 -0.10 -0.30 0.00 -1.18 0.00 0.00 59.36 57.79 1p68 h GLU 63 Cb 0.15 -0.01 -0.03 0.00 -0.16 0.00 0.00 28.75 28.70 1p68 h GLU 63 CO 0.01 0.55 -1.61 0.27 -1.18 0.00 0.00 179.01 177.05 1p68 h PHE 64 N 0.21 0.23 0.07 0.92 -5.15 -1.04 -3.33 116.94 108.84 1p68 h PHE 64 Ca 0.03 -0.16 -0.25 0.00 -0.20 0.00 0.00 57.97 57.38 1p68 h PHE 64 Cb 0.70 -0.01 -0.01 0.00 0.22 0.00 0.00 35.95 36.85 1p68 h PHE 64 CO 0.01 1.25 -1.19 0.37 -2.00 0.00 0.00 178.31 176.76 1p68 h GLN 65 N 0.03 0.15 -0.34 6.09 4.15 -1.26 -3.28 115.11 120.66 1p68 h GLN 65 Ca -0.26 -0.25 0.01 0.00 0.77 0.00 0.00 58.65 58.92 1p68 h GLN 65 Cb 1.99 0.09 -0.02 0.00 0.21 0.00 0.00 27.48 29.75 1p68 h GLN 65 CO 0.11 1.09 0.22 0.37 -1.93 0.00 0.00 178.83 178.70 1p68 h GLN 66 N 0.04 0.40 -0.61 1.69 5.75 0.48 -1.97 115.11 120.90 1p68 h GLN 66 Ca -0.10 -0.02 0.03 0.00 -0.15 0.00 0.00 58.65 58.41 1p68 h GLN 66 Cb 1.89 -0.09 -0.04 0.00 1.07 0.00 0.00 27.48 30.31 1p68 h GLN 66 CO 0.17 0.27 0.37 0.28 -2.65 0.00 0.00 178.83 177.26 1p68 h VAL 67 N 0.42 1.06 0.00 2.39 2.07 -1.67 0.10 116.25 120.62 1p68 h VAL 67 Ca 0.13 -0.25 0.00 0.00 0.82 0.00 0.00 66.70 67.40 1p68 h VAL 67 Cb 0.01 0.28 0.00 0.00 -1.52 0.00 0.00 31.29 30.06 1p68 h VAL 67 CO -0.03 0.13 0.00 0.18 0.02 0.00 0.00 177.57 177.87 1p68 n LEU 68 N -4.74 0.00 0.05 2.57 4.32 -0.76 -3.02 117.00 115.42 1p68 n LEU 68 Ca 0.06 0.32 -0.11 0.00 -0.02 0.00 0.00 56.01 56.26 1p68 n LEU 68 Cb 0.09 -0.32 -0.08 0.00 -1.62 0.00 0.00 43.42 41.50 1p68 n LEU 68 CO 0.32 -0.11 0.39 -0.78 -1.22 0.00 0.00 177.39 176.00 1p68 h ASP 69 N 0.00 -0.18 -0.34 -1.43 1.82 -0.55 1.11 116.42 116.85 1p68 h ASP 69 Ca 0.00 -0.36 0.06 0.00 -0.39 0.00 0.00 57.03 56.34 1p68 h ASP 69 Cb 0.21 0.05 -0.02 0.00 0.68 0.00 0.00 39.33 40.25 1p68 h ASP 69 CO 0.00 0.39 0.24 -0.08 -1.61 0.00 0.00 179.24 178.17 1p68 h GLU 70 N -0.86 0.20 0.00 0.28 4.57 -1.47 -0.21 114.58 117.09 1p68 h GLU 70 Ca -0.02 -0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.15 1p68 h GLU 70 Cb 0.53 -0.05 0.00 0.00 -0.16 0.00 0.00 28.75 29.07 1p68 h GLU 70 CO 0.03 0.14 0.00 -0.11 -1.18 0.00 0.00 179.01 177.89 1p68 n LEU 71 N -4.48 0.52 0.03 1.64 7.94 -1.17 -3.44 117.00 118.05 1p68 n LEU 71 Ca 0.04 0.47 0.22 0.00 -1.11 0.00 0.00 56.01 55.64 1p68 n LEU 71 Cb 0.26 -0.40 0.71 0.00 0.53 0.00 0.00 43.42 44.53 1p68 n LEU 71 CO 0.35 -0.40 1.20 -1.13 -1.11 0.00 0.00 177.39 176.30 1p68 h ASN 72 N 0.00 0.00 -0.20 1.96 -0.00 0.13 1.05 115.58 118.51 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 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 38.32 38.32 1p68 h ASN 72 CO 0.00 0.00 0.00 -3.20 -0.00 0.00 0.00 177.43 174.23 1p68 n ASN 73 N -3.72 1.23 -1.29 1.15 5.15 -0.09 -3.87 115.26 113.81 1p68 n ASN 73 Ca 0.10 -1.87 0.00 0.00 -0.60 0.00 0.00 54.58 52.21 1p68 n ASN 73 Cb 0.75 -0.13 -0.01 0.00 -0.53 0.00 0.00 39.78 39.86 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 0.12 0.00 -1.50 1.20 8.25 0.36 -5.01 115.22 118.64 1p68 n HIS 74 Ca 0.10 -0.47 -0.16 0.00 -0.26 0.00 0.00 57.72 56.93 1p68 n HIS 74 Cb 0.22 0.06 -0.14 0.00 1.12 0.00 0.00 29.99 31.24 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 0.32 0.10 -0.02 2.41 7.99 -1.02 -3.67 117.00 123.12 1p68 n LEU 75 Ca -0.05 -1.12 -0.11 0.00 -0.01 0.00 0.00 56.01 54.72 1p68 n LEU 75 Cb 0.99 -1.10 -0.06 0.00 -0.11 0.00 0.00 43.42 43.13 1p68 n LEU 75 CO -0.07 -2.11 0.85 -0.61 -1.51 0.00 0.00 177.39 173.95 1p68 h GLN 76 N 11.68 0.15 0.00 3.23 -0.00 -1.76 -3.42 115.11 124.99 1p68 h GLN 76 Ca 0.02 -0.02 -0.06 0.00 -0.00 0.00 0.00 58.65 58.59 1p68 h GLN 76 Cb 1.06 -0.03 -0.05 0.00 0.00 0.00 0.00 27.48 28.46 1p68 h GLN 76 CO 1.28 0.22 -0.10 0.41 0.00 0.00 0.00 178.83 180.64 1p68 n GLY 77 N -0.80 0.00 2.67 2.39 0.00 -1.26 -5.02 105.19 103.17 1p68 n GLY 77 Ca -0.05 -0.03 -0.09 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.29 1.49 0.43 -0.02 0.00 -1.26 -4.94 105.19 100.61 1p68 n GLY 78 Ca -0.09 -1.14 0.30 0.00 0.00 0.00 0.00 46.02 45.09 1p68 n GLY 78 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1p68 h LYS 79 N 2.86 0.23 -0.93 1.61 -0.00 -1.90 0.58 116.57 119.02 1p68 h LYS 79 Ca -0.12 -0.01 0.01 0.00 -0.00 0.00 0.00 60.65 60.53 1p68 h LYS 79 Cb 1.20 -0.05 -0.05 0.00 -0.00 0.00 0.00 32.23 33.33 1p68 h LYS 79 CO 0.42 0.15 0.62 0.45 -0.00 0.00 0.00 179.45 181.09 1p68 h HIS 80 N 0.24 1.16 0.52 0.07 3.86 -1.97 0.83 115.15 119.87 1p68 h HIS 80 Ca 0.71 0.03 -0.02 0.00 -1.16 0.00 0.00 60.37 59.92 1p68 h HIS 80 Cb 2.03 -0.39 0.00 0.00 1.06 0.00 0.00 27.41 30.11 1p68 h HIS 80 CO -0.00 0.72 -0.27 1.15 0.86 0.00 0.00 177.93 180.38 1p68 h THR 81 N 1.25 0.00 -0.07 2.45 2.02 -0.22 0.13 112.91 118.46 1p68 h THR 81 Ca 0.35 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.53 1p68 h THR 81 Cb -0.12 0.00 -0.00 0.00 -1.74 0.00 0.00 68.15 66.29 1p68 h THR 81 CO -0.08 0.00 0.05 0.58 0.37 0.00 0.00 175.52 176.43 1p68 h VAL 82 N -0.73 1.02 -0.99 3.16 2.07 -1.42 0.44 116.25 119.79 1p68 h VAL 82 Ca -0.07 -0.04 0.20 0.00 0.82 0.00 0.00 66.70 67.61 1p68 h VAL 82 Cb 0.57 0.92 -0.11 0.00 -1.52 0.00 0.00 31.29 31.15 1p68 h VAL 82 CO 0.10 0.02 0.59 0.45 0.02 0.00 0.00 177.57 178.76 1p68 h HIS 83 N 0.10 1.04 0.15 1.57 -0.00 0.69 2.35 115.15 121.05 1p68 h HIS 83 Ca 0.03 0.03 -0.01 0.00 -0.00 0.00 0.00 60.37 60.42 1p68 h HIS 83 Cb -0.01 -0.31 0.00 0.00 -0.00 0.00 0.00 27.41 27.09 1p68 h HIS 83 CO -0.07 0.20 -0.07 1.25 -0.00 0.00 0.00 177.93 179.23 1p68 h HIS 84 N 0.72 -0.19 -0.42 2.45 2.76 -0.14 0.27 115.15 120.61 1p68 h HIS 84 Ca 0.58 -0.00 0.05 0.00 -2.20 0.00 0.00 60.37 58.80 1p68 h HIS 84 Cb 0.94 0.06 -0.02 0.00 1.55 0.00 0.00 27.41 29.94 1p68 h HIS 84 CO -0.01 0.16 0.28 0.97 -1.30 0.00 0.00 177.93 178.03 1p68 h ILE 85 N -0.97 0.99 0.24 6.26 2.10 0.39 0.97 117.51 127.48 1p68 h ILE 85 Ca -0.02 -0.13 -0.34 0.00 1.08 0.00 0.00 64.86 65.45 1p68 h ILE 85 Cb 0.43 0.58 0.03 0.00 -1.09 0.00 0.00 36.82 36.77 1p68 h ILE 85 CO 0.03 0.07 -1.54 1.05 -1.08 0.00 0.00 178.15 176.68 1p68 h GLU 86 N 0.37 0.51 0.00 2.19 -0.00 0.39 0.88 114.58 118.93 1p68 h GLU 86 Ca 0.18 -0.87 -0.04 0.00 -0.00 0.00 0.00 59.36 58.62 1p68 h GLU 86 Cb 0.24 0.33 -0.01 0.00 -0.00 0.00 0.00 28.75 29.31 1p68 h GLU 86 CO -0.04 1.42 -0.20 1.96 -0.00 0.00 0.00 179.01 182.14 1p68 h GLN 87 N 0.14 0.00 0.00 1.06 7.50 0.29 1.28 115.11 125.38 1p68 h GLN 87 Ca -0.28 0.00 -0.04 0.00 0.50 0.00 0.00 58.65 58.83 1p68 h GLN 87 Cb 2.16 0.00 -0.01 0.00 0.05 0.00 0.00 27.48 29.68 1p68 h GLN 87 CO 0.26 0.20 -0.28 -0.91 -1.50 0.00 0.00 178.83 176.60 1p68 h ASN 88 N 0.00 0.00 0.03 1.46 -0.26 0.10 -3.06 115.58 113.85 1p68 h ASN 88 Ca -0.00 -0.61 -0.00 0.00 -0.56 0.00 0.00 56.30 55.13 1p68 h ASN 88 Cb 0.49 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 37.76 1p68 h ASN 88 CO 0.03 0.96 -0.02 0.40 -1.06 0.00 0.00 177.43 177.74 1p68 h ILE 89 N -1.00 1.19 -0.22 2.81 2.04 0.97 0.24 117.51 123.54 1p68 h ILE 89 Ca -0.07 -0.71 0.06 0.00 1.00 0.00 0.00 64.86 65.15 1p68 h ILE 89 Cb 0.80 1.66 -0.01 0.00 -0.74 0.00 0.00 36.82 38.53 1p68 h ILE 89 CO -0.04 0.18 0.20 0.11 0.00 0.00 0.00 178.15 178.60 1p68 h LYS 90 N -0.36 0.00 -0.01 2.37 1.79 0.15 0.86 116.57 121.37 1p68 h LYS 90 Ca -0.00 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.47 1p68 h LYS 90 Cb 0.33 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.98 1p68 h LYS 90 CO 0.01 0.00 -0.29 -1.91 -1.08 0.00 0.00 179.45 176.18 1p68 n GLU 91 N -4.06 0.80 0.00 3.15 2.13 -0.98 -3.98 120.64 117.70 1p68 n GLU 91 Ca 0.02 -0.48 -0.17 0.00 0.66 0.00 0.00 57.16 57.19 1p68 n GLU 91 Cb 0.34 -1.49 -0.13 0.00 0.27 0.00 0.00 31.44 30.43 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 1.17 1.57 -1.02 6.31 5.03 0.29 -3.21 117.51 127.64 1p68 h ILE 92 Ca 0.00 -2.32 0.30 0.00 -0.12 0.00 0.00 64.86 62.72 1p68 h ILE 92 Cb 0.52 3.08 -0.04 0.00 -3.03 0.00 0.00 36.82 37.34 1p68 h ILE 92 CO 0.00 0.64 0.80 2.19 -0.68 0.00 0.00 178.15 181.10 1p68 h PHE 93 N -0.49 0.00 0.71 1.37 -0.00 -1.62 0.05 116.94 116.96 1p68 h PHE 93 Ca -0.08 0.00 -0.03 0.00 -0.00 0.00 0.00 57.97 57.85 1p68 h PHE 93 Cb 1.34 0.00 0.01 0.00 -0.00 0.00 0.00 35.95 37.30 1p68 h PHE 93 CO 0.20 0.00 -0.34 1.25 -0.00 0.00 0.00 178.31 179.42 1p68 h HIS 94 N 0.00 -0.88 0.00 6.09 2.76 -1.75 1.02 115.15 122.38 1p68 h HIS 94 Ca 0.49 -0.02 0.00 0.00 -2.20 0.00 0.00 60.37 58.63 1p68 h HIS 94 Cb 2.08 0.29 0.00 0.00 1.55 0.00 0.00 27.41 31.33 1p68 h HIS 94 CO 0.00 -0.55 0.00 0.72 -1.30 0.00 0.00 177.93 176.80 1p68 n HIS 95 N -4.57 0.00 -0.08 5.26 8.25 -0.50 -0.62 115.22 122.96 1p68 n HIS 95 Ca -0.12 0.00 -0.10 0.00 -0.26 0.00 0.00 57.72 57.24 1p68 n HIS 95 Cb 0.38 -0.44 -0.05 0.00 1.12 0.00 0.00 29.99 31.00 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 0.00 2.41 3.38 -0.31 -3.06 115.31 117.73 1p68 h LEU 96 Ca 0.00 -0.22 0.00 0.00 0.09 0.00 0.00 57.88 57.75 1p68 h LEU 96 Cb 0.18 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.93 1p68 h LEU 96 CO 0.00 0.99 0.00 -0.62 0.09 0.00 0.00 178.44 178.90 1p68 n GLU 97 N -4.57 0.01 -0.00 1.13 1.02 0.35 -2.28 120.64 116.29 1p68 n GLU 97 Ca -0.15 0.21 -0.09 0.00 -0.02 0.00 0.00 57.16 57.11 1p68 n GLU 97 Cb 0.39 -1.50 -0.14 0.00 -0.02 0.00 0.00 31.44 30.17 1p68 n GLU 97 CO 0.00 0.00 0.00 0.93 1.18 0.00 0.00 177.13 179.24 1p68 h GLU 98 N 0.00 0.02 0.38 3.49 5.08 -1.00 -3.13 114.58 119.42 1p68 h GLU 98 Ca 0.00 -0.03 -0.02 0.00 -1.00 0.00 0.00 59.36 58.31 1p68 h GLU 98 Cb 0.29 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.55 1p68 h GLU 98 CO 0.00 0.63 -0.18 1.25 -1.00 0.00 0.00 179.01 179.70 1p68 h LEU 99 N 0.00 -0.44 -1.05 1.33 5.85 -1.35 -1.82 115.31 117.84 1p68 h LEU 99 Ca -0.24 -0.13 -0.03 0.00 0.84 0.00 0.00 57.88 58.32 1p68 h LEU 99 Cb 1.97 0.11 -0.03 0.00 0.37 0.00 0.00 40.66 43.08 1p68 h LEU 99 CO 0.09 -0.05 0.32 0.58 -0.34 0.00 0.00 178.44 179.05 1p68 h VAL 100 N -0.90 1.23 -0.71 1.05 2.07 -1.73 -2.57 116.25 114.69 1p68 h VAL 100 Ca -0.05 -0.65 -0.05 0.00 0.82 0.00 0.00 66.70 66.77 1p68 h VAL 100 Cb 0.54 0.35 -0.03 0.00 -1.52 0.00 0.00 31.29 30.63 1p68 h VAL 100 CO 0.09 0.27 0.23 -0.74 0.02 0.00 0.00 177.57 177.44 1p68 h HIS 101 N 0.99 1.12 0.00 1.57 -0.00 -1.57 -3.48 115.15 113.79 1p68 h HIS 101 Ca 0.24 -0.10 0.00 0.00 -0.00 0.00 0.00 60.37 60.51 1p68 h HIS 101 Cb 0.12 -0.33 0.00 0.00 -0.00 0.00 0.00 27.41 27.20 1p68 h HIS 101 CO 0.01 0.88 0.00 0.54 -0.00 0.00 0.00 177.93 179.37