#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 3.88 0.00 2.03 2.02 -1.24 -4.73 117.35 119.32 1p68 s TYR 2 Ca 0.00 -2.42 0.00 0.00 -0.37 0.00 0.00 57.07 54.28 1p68 s TYR 2 Cb 0.00 -3.67 0.00 0.00 -0.40 0.00 0.00 41.96 37.89 1p68 s TYR 2 CO 0.00 -0.93 0.70 0.41 -1.57 0.00 0.00 175.55 174.16 1p68 n GLY 3 N 3.33 -0.13 0.06 0.71 0.00 -1.26 -2.40 105.19 105.50 1p68 n GLY 3 Ca 0.17 0.00 0.09 0.00 0.00 0.00 0.00 46.02 46.28 1p68 n GLY 3 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1p68 n LYS 4 N -0.22 0.64 0.19 1.61 3.00 -1.26 -3.94 118.16 118.18 1p68 n LYS 4 Ca 0.00 -0.03 0.18 0.00 -0.00 0.00 0.00 58.31 58.45 1p68 n LYS 4 Cb 0.36 -1.66 0.73 0.00 0.00 0.00 0.00 35.03 34.47 1p68 n LYS 4 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.40 178.65 1p68 h LEU 5 N 0.00 0.00 -0.99 3.14 7.12 -1.93 0.55 115.31 123.20 1p68 h LEU 5 Ca -0.05 0.00 0.01 0.00 0.13 0.00 0.00 57.88 57.97 1p68 h LEU 5 Cb 1.13 0.00 -0.05 0.00 -0.53 0.00 0.00 40.66 41.21 1p68 h LEU 5 CO 0.01 0.00 0.66 -0.55 -0.13 0.00 0.00 178.44 178.42 1p68 h ASN 6 N 0.00 1.14 -1.00 1.25 -1.07 -1.93 -0.64 115.58 113.33 1p68 h ASN 6 Ca 0.12 -0.03 0.29 0.00 0.07 0.00 0.00 56.30 56.75 1p68 h ASN 6 Cb 1.02 -0.28 -0.04 0.00 -2.07 0.00 0.00 38.32 36.95 1p68 h ASN 6 CO -0.00 0.83 0.73 -0.78 0.07 0.00 0.00 177.43 178.27 1p68 h ASP 7 N 1.34 0.00 0.68 6.14 3.58 -0.14 0.93 116.42 128.95 1p68 h ASP 7 Ca 0.36 0.00 -0.26 0.00 0.42 0.00 0.00 57.03 57.55 1p68 h ASP 7 Cb -0.15 0.00 -0.03 0.00 1.72 0.00 0.00 39.33 40.86 1p68 h ASP 7 CO -0.08 0.00 -1.40 0.25 -2.88 0.00 0.00 179.24 175.13 1p68 h LEU 8 N 0.00 0.08 -0.91 2.28 7.12 -1.24 -3.32 115.31 119.32 1p68 h LEU 8 Ca 0.47 -0.12 -0.11 0.00 0.13 0.00 0.00 57.88 58.26 1p68 h LEU 8 Cb 1.93 -0.03 -0.01 0.00 -0.53 0.00 0.00 40.66 42.02 1p68 h LEU 8 CO -0.00 1.10 -0.34 -0.07 -0.13 0.00 0.00 178.44 178.99 1p68 h LEU 9 N 0.01 0.39 -0.77 2.25 3.38 0.13 -3.11 115.31 117.60 1p68 h LEU 9 Ca -0.17 -0.15 0.17 0.00 0.09 0.00 0.00 57.88 57.82 1p68 h LEU 9 Cb 1.92 -0.11 -0.12 0.00 0.09 0.00 0.00 40.66 42.45 1p68 h LEU 9 CO 0.11 0.71 0.19 -0.33 0.09 0.00 0.00 178.44 179.21 1p68 h GLU 10 N 0.32 0.26 -0.95 1.13 4.39 -0.88 0.15 114.58 119.00 1p68 h GLU 10 Ca 0.04 -0.02 0.06 0.00 0.34 0.00 0.00 59.36 59.78 1p68 h GLU 10 Cb 0.76 -0.06 -0.06 0.00 -0.10 0.00 0.00 28.75 29.29 1p68 h GLU 10 CO 0.06 0.17 0.61 0.22 -1.16 0.00 0.00 179.01 178.91 1p68 h ASP 11 N 0.26 0.97 0.64 1.42 3.58 -1.73 -2.04 116.42 119.53 1p68 h ASP 11 Ca 0.44 0.01 -0.03 0.00 0.42 0.00 0.00 57.03 57.87 1p68 h ASP 11 Cb 0.78 -0.20 0.00 0.00 1.72 0.00 0.00 39.33 41.63 1p68 h ASP 11 CO -0.54 0.62 -0.33 0.25 -2.88 0.00 0.00 179.24 176.37 1p68 h LEU 12 N 1.11 -0.78 -0.95 2.28 6.46 -0.84 0.19 115.31 122.78 1p68 h LEU 12 Ca 0.41 0.03 0.23 0.00 -0.12 0.00 0.00 57.88 58.43 1p68 h LEU 12 Cb 0.15 0.21 -0.12 0.00 -0.73 0.00 0.00 40.66 40.17 1p68 h LEU 12 CO -0.17 -0.54 0.51 -0.61 -0.62 0.00 0.00 178.44 177.01 1p68 h GLN 13 N -0.88 0.51 -0.00 1.25 4.15 -1.29 0.73 115.11 119.57 1p68 h GLN 13 Ca -0.09 -0.03 -0.12 0.00 0.77 0.00 0.00 58.65 59.18 1p68 h GLN 13 Cb 0.68 -0.11 -0.02 0.00 0.21 0.00 0.00 27.48 28.24 1p68 h GLN 13 CO 0.13 0.33 -0.57 0.93 -1.93 0.00 0.00 178.83 177.73 1p68 h GLU 14 N 0.52 0.01 0.00 1.69 4.39 -1.23 -2.41 114.58 117.55 1p68 h GLU 14 Ca 0.60 -0.01 -0.02 0.00 0.34 0.00 0.00 59.36 60.27 1p68 h GLU 14 Cb 1.12 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.77 1p68 h GLU 14 CO -0.49 0.58 -0.12 -0.24 -1.16 0.00 0.00 179.01 177.59 1p68 h VAL 15 N 0.01 0.46 -0.20 3.13 3.04 0.36 -1.33 116.25 121.72 1p68 h VAL 15 Ca -0.01 -0.59 -0.10 0.00 -1.01 0.00 0.00 66.70 65.00 1p68 h VAL 15 Cb 1.01 1.40 -0.01 0.00 -2.01 0.00 0.00 31.29 31.68 1p68 h VAL 15 CO 0.07 0.11 -0.30 -0.07 -1.01 0.00 0.00 177.57 176.38 1p68 h LEU 16 N 0.00 0.41 -0.98 3.16 -0.00 -0.74 -2.92 115.31 114.24 1p68 h LEU 16 Ca -0.00 -0.15 0.34 0.00 -0.00 0.00 0.00 57.88 58.07 1p68 h LEU 16 Cb 0.39 -0.11 -0.17 0.00 -0.00 0.00 0.00 40.66 40.77 1p68 h LEU 16 CO 0.01 0.70 0.39 0.50 -0.00 0.00 0.00 178.44 180.04 1p68 h LYS 17 N 0.35 0.11 -0.07 1.13 1.63 -1.29 1.33 116.57 119.76 1p68 h LYS 17 Ca 0.05 -0.01 -0.01 0.00 -0.85 0.00 0.00 60.65 59.84 1p68 h LYS 17 Cb 0.71 -0.02 -0.00 0.00 -0.60 0.00 0.00 32.23 32.31 1p68 h LYS 17 CO 0.05 0.07 0.02 -0.91 -3.45 0.00 0.00 179.45 175.23 1p68 h ASN 18 N 0.11 0.10 -0.29 4.20 2.35 -1.66 -3.21 115.58 117.17 1p68 h ASN 18 Ca 0.72 -0.22 0.06 0.00 -0.55 0.00 0.00 56.30 56.31 1p68 h ASN 18 Cb 1.71 -0.03 -0.08 0.00 0.05 0.00 0.00 38.32 39.98 1p68 h ASN 18 CO -0.75 0.29 -0.44 0.25 -1.65 0.00 0.00 177.43 175.14 1p68 h LEU 19 N -0.10 -1.42 -1.71 1.61 6.46 0.16 -0.44 115.31 119.88 1p68 h LEU 19 Ca 0.02 0.20 0.33 0.00 -0.12 0.00 0.00 57.88 58.31 1p68 h LEU 19 Cb 0.23 0.60 -0.04 0.00 -0.73 0.00 0.00 40.66 40.71 1p68 h LEU 19 CO -0.00 -0.40 0.98 0.45 -0.62 0.00 0.00 178.44 178.86 1p68 h HIS 20 N -0.40 0.00 0.00 1.25 3.86 -1.10 1.77 115.15 120.53 1p68 h HIS 20 Ca 0.11 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.32 1p68 h HIS 20 Cb 0.60 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 29.07 1p68 h HIS 20 CO -0.58 0.00 -1.43 1.63 0.86 0.00 0.00 177.93 178.41 1p68 n LYS 21 N -3.75 0.63 0.00 2.45 4.76 -0.21 -4.20 118.16 117.84 1p68 n LYS 21 Ca 0.25 -0.01 0.00 0.00 -2.87 0.00 0.00 58.31 55.67 1p68 n LYS 21 Cb 1.34 -1.70 0.00 0.00 -1.84 0.00 0.00 35.03 32.84 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 -2.50 0.32 0.04 4.39 5.03 0.98 -4.66 115.26 118.85 1p68 n ASN 22 Ca -0.02 -0.64 0.05 0.00 0.87 0.00 0.00 54.58 54.84 1p68 n ASN 22 Cb 0.56 0.53 0.47 0.00 -1.02 0.00 0.00 39.78 40.33 1p68 n ASN 22 CO 0.00 0.00 0.00 4.11 -1.83 0.00 0.00 177.26 179.54 1p68 h TRP 23 N 0.00 0.41 0.00 3.10 5.08 0.23 -2.92 115.95 121.85 1p68 h TRP 23 Ca 0.00 0.01 0.00 0.00 1.08 0.00 0.00 58.89 59.98 1p68 h TRP 23 Cb 0.03 -0.14 0.00 0.00 -3.00 0.00 0.00 29.16 26.05 1p68 h TRP 23 CO 0.00 0.26 0.00 1.58 -1.28 0.00 0.00 178.44 179.00 1p68 n HIS 24 N -4.49 -1.16 0.00 0.12 -0.00 -1.05 -3.48 115.22 105.16 1p68 n HIS 24 Ca 0.03 0.09 0.00 0.00 -0.00 0.00 0.00 57.72 57.84 1p68 n HIS 24 Cb 0.09 0.41 0.00 0.00 -0.00 0.00 0.00 29.99 30.49 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 -1.10 3.73 1.38 1.57 0.00 -1.26 -4.66 105.19 104.85 1p68 n GLY 25 Ca 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 46.02 45.69 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 -4.28 0.29 -0.02 0.00 -1.26 -4.59 105.19 95.33 1p68 n GLY 26 Ca 0.00 -0.42 0.18 0.00 0.00 0.00 0.00 46.02 45.79 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 1.87 0.00 -0.97 1.61 3.64 -1.99 -2.22 116.57 118.51 1p68 h LYS 27 Ca 0.00 0.00 0.19 0.00 -1.27 0.00 0.00 60.65 59.57 1p68 h LYS 27 Cb 0.00 0.00 -0.09 0.00 -0.41 0.00 0.00 32.23 31.73 1p68 h LYS 27 CO 0.00 0.00 0.61 0.22 -2.27 0.00 0.00 179.45 178.01 1p68 h ASP 28 N 0.00 0.66 0.11 4.20 1.82 -1.94 1.34 116.42 122.61 1p68 h ASP 28 Ca 0.00 0.07 -0.23 0.00 -0.39 0.00 0.00 57.03 56.48 1p68 h ASP 28 Cb 0.12 -0.05 0.00 0.00 0.68 0.00 0.00 39.33 40.09 1p68 h ASP 28 CO 0.00 0.25 -1.13 0.78 -1.61 0.00 0.00 179.24 177.53 1p68 h ASN 29 N 0.65 0.37 0.13 2.28 2.35 -1.65 -3.31 115.58 116.41 1p68 h ASN 29 Ca 0.54 -0.88 -0.02 0.00 -0.55 0.00 0.00 56.30 55.39 1p68 h ASN 29 Cb 0.99 -0.12 -0.00 0.00 0.05 0.00 0.00 38.32 39.24 1p68 h ASN 29 CO -0.30 1.50 -0.08 0.25 -1.65 0.00 0.00 177.43 177.16 1p68 h LEU 30 N -0.40 0.00 -1.39 1.61 7.12 -1.41 -2.25 115.31 118.58 1p68 h LEU 30 Ca -0.23 0.00 0.28 0.00 0.13 0.00 0.00 57.88 58.05 1p68 h LEU 30 Cb 1.66 0.00 -0.09 0.00 -0.53 0.00 0.00 40.66 41.70 1p68 h LEU 30 CO 0.08 0.08 0.68 -0.74 -0.13 0.00 0.00 178.44 178.40 1p68 h HIS 31 N 0.00 0.62 0.00 1.25 2.76 0.17 1.27 115.15 121.22 1p68 h HIS 31 Ca -0.00 0.02 -0.09 0.00 -2.20 0.00 0.00 60.37 58.11 1p68 h HIS 31 Cb 0.16 -0.18 -0.01 0.00 1.55 0.00 0.00 27.41 28.93 1p68 h HIS 31 CO 0.00 0.04 -0.41 -0.44 -1.30 0.00 0.00 177.93 175.83 1p68 h ASP 32 N 0.36 0.00 0.00 3.26 3.32 -1.59 -2.01 116.42 119.75 1p68 h ASP 32 Ca 0.60 0.00 -0.06 0.00 0.02 0.00 0.00 57.03 57.59 1p68 h ASP 32 Cb 1.59 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 41.13 1p68 h ASP 32 CO -0.29 0.41 -0.57 0.58 -1.72 0.00 0.00 179.24 177.65 1p68 h VAL 33 N 0.00 0.38 -0.05 -1.35 2.07 0.10 -3.34 116.25 114.06 1p68 h VAL 33 Ca -0.00 -1.41 0.02 0.00 0.82 0.00 0.00 66.70 66.12 1p68 h VAL 33 Cb 1.12 0.84 -0.00 0.00 -1.52 0.00 0.00 31.29 31.72 1p68 h VAL 33 CO 0.05 0.13 0.06 -0.78 0.02 0.00 0.00 177.57 177.05 1p68 h ASP 34 N -1.00 0.00 -0.97 0.57 3.58 0.74 0.13 116.42 119.47 1p68 h ASP 34 Ca -0.09 0.00 0.04 0.00 0.42 0.00 0.00 57.03 57.40 1p68 h ASP 34 Cb 0.66 0.00 -0.06 0.00 1.72 0.00 0.00 39.33 41.65 1p68 h ASP 34 CO -0.05 0.00 0.63 0.78 -2.88 0.00 0.00 179.24 177.72 1p68 h ASN 35 N 0.00 1.06 -0.02 2.28 4.21 -1.50 0.85 115.58 122.46 1p68 h ASN 35 Ca 0.03 -0.01 -0.00 0.00 1.21 0.00 0.00 56.30 57.52 1p68 h ASN 35 Cb 0.15 -0.24 -0.00 0.00 -1.12 0.00 0.00 38.32 37.10 1p68 h ASN 35 CO -0.00 0.73 0.01 0.45 -1.29 0.00 0.00 177.43 177.32 1p68 h HIS 36 N 1.23 0.03 0.12 1.19 3.86 -0.86 0.65 115.15 121.37 1p68 h HIS 36 Ca 0.39 -0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.59 1p68 h HIS 36 Cb -0.01 -0.01 -0.00 0.00 1.06 0.00 0.00 27.41 28.45 1p68 h HIS 36 CO -0.01 0.19 -0.11 1.25 0.86 0.00 0.00 177.93 180.12 1p68 h LEU 37 N -0.14 -0.29 -0.92 2.43 7.12 -0.87 -0.44 115.31 122.20 1p68 h LEU 37 Ca 0.01 0.02 0.26 0.00 0.13 0.00 0.00 57.88 58.30 1p68 h LEU 37 Cb 0.18 0.09 -0.14 0.00 -0.53 0.00 0.00 40.66 40.26 1p68 h LEU 37 CO -0.00 -0.14 0.37 -0.61 -0.13 0.00 0.00 178.44 177.92 1p68 h GLN 38 N -0.22 0.27 -0.06 1.25 -0.00 0.62 1.25 115.11 118.22 1p68 h GLN 38 Ca -0.02 -0.02 -0.02 0.00 -0.00 0.00 0.00 58.65 58.60 1p68 h GLN 38 Cb 0.19 -0.06 -0.01 0.00 0.00 0.00 0.00 27.48 27.60 1p68 h GLN 38 CO -0.01 0.18 -0.06 -0.91 0.00 0.00 0.00 178.83 178.04 1p68 h ASN 39 N 0.28 0.08 0.21 -0.69 4.21 -0.55 -2.66 115.58 116.46 1p68 h ASN 39 Ca 0.61 -0.01 -0.01 0.00 1.21 0.00 0.00 56.30 58.10 1p68 h ASN 39 Cb 1.27 -0.02 0.00 0.00 -1.12 0.00 0.00 38.32 38.46 1p68 h ASN 39 CO -0.62 0.15 -0.10 0.58 -1.29 0.00 0.00 177.43 176.15 1p68 h VAL 40 N 0.09 0.86 -0.99 2.81 2.07 0.33 -2.82 116.25 118.60 1p68 h VAL 40 Ca 0.02 -0.44 0.34 0.00 0.82 0.00 0.00 66.70 67.45 1p68 h VAL 40 Cb 0.16 1.12 -0.16 0.00 -1.52 0.00 0.00 31.29 30.88 1p68 h VAL 40 CO 0.01 0.10 0.47 0.40 0.02 0.00 0.00 177.57 178.56 1p68 h ILE 41 N -0.51 0.17 0.00 4.57 5.03 -1.09 1.86 117.51 127.55 1p68 h ILE 41 Ca -0.03 -0.06 -0.11 0.00 -0.12 0.00 0.00 64.86 64.54 1p68 h ILE 41 Cb 0.38 -0.01 -0.02 0.00 -3.03 0.00 0.00 36.82 34.14 1p68 h ILE 41 CO 0.05 0.03 -0.53 1.05 -0.68 0.00 0.00 178.15 178.07 1p68 h GLU 42 N 0.17 0.00 0.00 2.37 4.11 -1.54 0.92 114.58 120.61 1p68 h GLU 42 Ca 0.74 0.00 -0.21 0.00 0.07 0.00 0.00 59.36 59.96 1p68 h GLU 42 Cb 1.77 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.98 1p68 h GLU 42 CO -0.70 0.53 -1.18 -0.44 0.07 0.00 0.00 179.01 177.29 1p68 h ASP 43 N 0.00 0.00 0.22 3.06 5.19 0.25 -1.87 116.42 123.27 1p68 h ASP 43 Ca -0.01 0.00 -0.35 0.00 -0.62 0.00 0.00 57.03 56.06 1p68 h ASP 43 Cb 1.05 0.00 -0.00 0.00 0.18 0.00 0.00 39.33 40.56 1p68 h ASP 43 CO 0.07 0.89 -1.78 0.40 -3.12 0.00 0.00 179.24 175.69 1p68 h ILE 44 N 0.00 0.88 0.08 0.35 1.08 0.17 -2.94 117.51 117.14 1p68 h ILE 44 Ca -0.11 -2.51 -0.26 0.00 -0.39 0.00 0.00 64.86 61.59 1p68 h ILE 44 Cb 1.77 2.69 0.01 0.00 -3.07 0.00 0.00 36.82 38.22 1p68 h ILE 44 CO 0.10 0.85 -1.14 0.45 -0.69 0.00 0.00 178.15 177.72 1p68 h HIS 45 N 0.09 0.67 0.00 1.37 3.86 0.74 0.58 115.15 122.46 1p68 h HIS 45 Ca -0.35 -0.43 -0.13 0.00 -1.16 0.00 0.00 60.37 58.30 1p68 h HIS 45 Cb 2.07 -0.05 -0.02 0.00 1.06 0.00 0.00 27.41 30.47 1p68 h HIS 45 CO 0.09 1.29 -0.64 0.22 0.86 0.00 0.00 177.93 179.75 1p68 h ASP 46 N 0.18 0.00 0.10 2.45 1.82 -1.48 -3.32 116.42 116.17 1p68 h ASP 46 Ca -0.13 0.00 -0.30 0.00 -0.39 0.00 0.00 57.03 56.20 1p68 h ASP 46 Cb 1.82 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 41.81 1p68 h ASP 46 CO 0.20 0.64 -1.62 -0.26 -1.61 0.00 0.00 179.24 176.59 1p68 h PHE 47 N 0.00 0.38 -1.28 0.28 0.04 -1.56 -3.31 116.94 111.49 1p68 h PHE 47 Ca -0.01 -0.28 0.37 0.00 2.80 0.00 0.00 57.97 60.86 1p68 h PHE 47 Cb 1.32 -0.02 -0.05 0.00 2.20 0.00 0.00 35.95 39.40 1p68 h PHE 47 CO 0.00 1.64 0.95 0.00 -0.60 0.00 0.00 178.31 180.30 1p68 h MET 48 N -0.28 0.00 0.00 1.51 -0.00 -0.98 1.03 114.93 116.20 1p68 h MET 48 Ca -0.36 0.00 -0.07 0.00 -0.00 0.00 0.00 59.70 59.27 1p68 h MET 48 Cb 1.79 0.00 -0.01 0.00 -0.00 0.00 0.00 31.60 33.38 1p68 h MET 48 CO 0.02 0.00 -0.35 1.96 -0.00 0.00 0.00 176.91 178.54 1p68 h GLN 49 N 0.00 0.00 0.00 -0.10 4.20 -1.57 -3.29 115.11 114.35 1p68 h GLN 49 Ca 0.61 0.00 0.00 0.00 0.06 0.00 0.00 58.65 59.32 1p68 h GLN 49 Cb 2.51 0.00 0.00 0.00 0.30 0.00 0.00 27.48 30.29 1p68 h GLN 49 CO -0.01 0.35 0.00 0.41 -0.67 0.00 0.00 178.83 178.91 1p68 n GLY 50 N -0.27 0.59 0.35 3.46 0.00 0.35 -4.33 105.19 105.35 1p68 n GLY 50 Ca -0.01 0.00 0.18 0.00 0.00 0.00 0.00 46.02 46.18 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 0.00 0.00 -0.02 0.00 -1.59 -3.40 103.07 98.06 1p68 h GLY 51 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1p68 h GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.15 1p68 n GLY 52 N -1.30 -0.73 0.24 4.60 0.00 -1.22 -4.97 105.19 101.82 1p68 n GLY 52 Ca 0.01 0.20 0.14 0.00 0.00 0.00 0.00 46.02 46.36 1p68 n GLY 52 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 1p68 h SER 53 N 0.00 0.00 -1.59 1.61 0.87 -1.76 -3.29 113.55 109.40 1p68 h SER 53 Ca 0.00 0.00 -0.75 0.00 -1.23 0.00 0.00 61.79 59.81 1p68 h SER 53 Cb 0.00 0.00 -0.15 0.00 -0.44 0.00 0.00 62.40 61.81 1p68 h SER 53 CO 0.00 0.01 1.84 0.61 -0.53 0.00 0.00 176.83 178.76 1p68 n GLY 54 N 0.68 4.17 0.00 5.77 0.00 -1.26 -3.76 105.19 110.80 1p68 n GLY 54 Ca 0.03 -2.02 0.00 0.00 0.00 0.00 0.00 46.02 44.02 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 3.40 0.63 0.13 -0.02 0.00 -1.26 -5.00 105.19 103.07 1p68 n GLY 55 Ca 0.40 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 46.20 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 0.23 0.00 1.61 5.09 -1.65 -3.34 116.57 118.51 1p68 h LYS 56 Ca 0.00 -0.38 0.00 0.00 0.09 0.00 0.00 60.65 60.36 1p68 h LYS 56 Cb 0.00 0.14 0.00 0.00 0.10 0.00 0.00 32.23 32.47 1p68 h LYS 56 CO 0.00 1.18 0.00 -0.11 -2.09 0.00 0.00 179.45 178.43 1p68 n LEU 57 N -3.82 0.04 -0.09 7.07 7.94 -1.25 0.14 117.00 127.03 1p68 n LEU 57 Ca -0.29 0.51 -0.19 0.00 -1.11 0.00 0.00 56.01 54.94 1p68 n LEU 57 Cb 0.93 -0.51 -0.12 0.00 0.53 0.00 0.00 43.42 44.25 1p68 n LEU 57 CO 0.39 -0.42 -0.17 0.06 -1.11 0.00 0.00 177.39 176.14 1p68 h GLN 58 N 0.00 0.01 0.00 1.96 3.07 -1.89 -2.73 115.11 115.53 1p68 h GLN 58 Ca 0.00 -0.02 -0.27 0.00 0.09 0.00 0.00 58.65 58.46 1p68 h GLN 58 Cb 0.11 0.01 -0.04 0.00 0.08 0.00 0.00 27.48 27.63 1p68 h GLN 58 CO 0.00 1.01 -1.50 0.93 0.09 0.00 0.00 178.83 179.36 1p68 h GLU 59 N -0.97 0.00 0.02 0.06 4.39 -1.62 -3.34 114.58 113.12 1p68 h GLU 59 Ca -0.22 -0.01 -0.21 0.00 0.34 0.00 0.00 59.36 59.27 1p68 h GLU 59 Cb 1.21 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.84 1p68 h GLU 59 CO -0.12 0.65 -0.96 1.98 -1.16 0.00 0.00 179.01 179.40 1p68 h MET 60 N 0.00 0.09 -0.95 2.33 4.05 0.99 -3.24 114.93 118.20 1p68 h MET 60 Ca -0.20 -0.12 0.09 0.00 -0.28 0.00 0.00 59.70 59.19 1p68 h MET 60 Cb 1.94 0.04 -0.07 0.00 -0.80 0.00 0.00 31.60 32.71 1p68 h MET 60 CO 0.09 0.97 0.61 1.98 0.23 0.00 0.00 176.91 180.80 1p68 h MET 61 N 0.04 0.97 0.00 0.39 1.85 -1.56 0.34 114.93 116.95 1p68 h MET 61 Ca -0.04 -0.06 0.00 0.00 -0.61 0.00 0.00 59.70 59.00 1p68 h MET 61 Cb 1.65 -0.22 0.00 0.00 0.43 0.00 0.00 31.60 33.46 1p68 h MET 61 CO 0.14 0.64 0.00 1.63 -0.40 0.00 0.00 176.91 178.92 1p68 n LYS 62 N -4.54 0.07 0.08 0.39 4.76 -1.22 -2.31 118.16 115.38 1p68 n LYS 62 Ca 0.16 0.32 -0.00 0.00 -2.87 0.00 0.00 58.31 55.91 1p68 n LYS 62 Cb 0.28 -1.63 -0.05 0.00 -1.84 0.00 0.00 35.03 31.79 1p68 n LYS 62 CO 0.00 0.00 0.00 1.49 -1.37 0.00 0.00 177.40 177.52 1p68 h GLU 63 N 0.00 0.00 0.00 1.97 4.57 -0.44 -2.70 114.58 117.98 1p68 h GLU 63 Ca 0.00 0.00 -0.24 0.00 -1.18 0.00 0.00 59.36 57.94 1p68 h GLU 63 Cb 0.28 0.00 -0.04 0.00 -0.16 0.00 0.00 28.75 28.83 1p68 h GLU 63 CO 0.00 0.47 -1.41 0.27 -1.18 0.00 0.00 179.01 177.17 1p68 h PHE 64 N 0.00 0.00 0.01 0.92 -5.15 -1.33 -3.34 116.94 108.04 1p68 h PHE 64 Ca -0.09 0.00 -0.23 0.00 -0.20 0.00 0.00 57.97 57.45 1p68 h PHE 64 Cb 1.55 0.00 -0.03 0.00 0.22 0.00 0.00 35.95 37.69 1p68 h PHE 64 CO 0.00 0.88 -1.18 -0.56 -2.00 0.00 0.00 178.31 175.45 1p68 h GLN 65 N 0.00 0.01 -0.18 6.09 -0.00 -1.63 -3.28 115.11 116.12 1p68 h GLN 65 Ca -0.18 -0.02 0.03 0.00 -0.00 0.00 0.00 58.65 58.48 1p68 h GLN 65 Cb 1.83 0.01 -0.01 0.00 -0.00 0.00 0.00 27.48 29.31 1p68 h GLN 65 CO 0.08 0.90 0.13 0.37 -0.00 0.00 0.00 178.83 180.31 1p68 h GLN 66 N 0.00 0.09 0.75 0.06 5.75 -1.60 -2.56 115.11 117.60 1p68 h GLN 66 Ca -0.08 -0.01 -0.03 0.00 -0.15 0.00 0.00 58.65 58.38 1p68 h GLN 66 Cb 1.84 -0.02 -0.01 0.00 1.07 0.00 0.00 27.48 30.36 1p68 h GLN 66 CO 0.12 0.06 -0.50 0.28 -2.65 0.00 0.00 178.83 176.14 1p68 h VAL 67 N 0.09 0.01 0.00 2.39 2.07 -1.69 -0.81 116.25 118.30 1p68 h VAL 67 Ca 0.08 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.60 1p68 h VAL 67 Cb 0.21 0.01 0.00 0.00 -1.52 0.00 0.00 31.29 29.99 1p68 h VAL 67 CO -0.01 0.00 0.00 0.18 0.02 0.00 0.00 177.57 177.76 1p68 n LEU 68 N -5.62 0.44 0.08 2.57 4.32 -1.05 -1.65 117.00 116.09 1p68 n LEU 68 Ca -0.14 0.70 -0.13 0.00 -0.02 0.00 0.00 56.01 56.41 1p68 n LEU 68 Cb 0.50 -0.74 -0.08 0.00 -1.62 0.00 0.00 43.42 41.48 1p68 n LEU 68 CO 0.34 -0.81 0.63 -0.78 -1.22 0.00 0.00 177.39 175.54 1p68 h ASP 69 N 0.00 -0.17 -0.45 -1.43 1.82 -0.76 0.17 116.42 115.59 1p68 h ASP 69 Ca 0.00 -0.26 0.04 0.00 -0.39 0.00 0.00 57.03 56.42 1p68 h ASP 69 Cb 0.04 0.05 -0.02 0.00 0.68 0.00 0.00 39.33 40.07 1p68 h ASP 69 CO 0.00 0.18 0.30 -0.08 -1.61 0.00 0.00 179.24 178.03 1p68 h GLU 70 N -0.55 0.45 0.34 0.28 4.57 -1.01 -2.62 114.58 116.04 1p68 h GLU 70 Ca -0.02 -0.03 -0.02 0.00 -1.18 0.00 0.00 59.36 58.12 1p68 h GLU 70 Cb 0.42 -0.10 0.00 0.00 -0.16 0.00 0.00 28.75 28.91 1p68 h GLU 70 CO 0.03 0.30 -0.16 1.25 -1.18 0.00 0.00 179.01 179.25 1p68 h LEU 71 N 0.46 -0.39 -1.67 1.64 5.85 -1.19 -3.03 115.31 116.98 1p68 h LEU 71 Ca 0.19 0.01 0.12 0.00 0.84 0.00 0.00 57.88 59.04 1p68 h LEU 71 Cb 0.17 0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.28 1p68 h LEU 71 CO -0.05 -0.24 0.60 -1.13 -0.34 0.00 0.00 178.44 177.29 1p68 h ASN 72 N -0.53 0.00 0.25 1.25 -1.24 -0.54 0.95 115.58 115.72 1p68 h ASN 72 Ca -0.05 0.00 0.00 0.00 0.71 0.00 0.00 56.30 56.96 1p68 h ASN 72 Cb 0.35 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.40 1p68 h ASN 72 CO 0.08 0.00 -0.09 0.59 -1.29 0.00 0.00 177.43 176.71 1p68 n ASN 73 N -3.35 0.60 -2.21 1.15 4.13 -1.00 -4.14 115.26 110.44 1p68 n ASN 73 Ca 0.08 -0.78 -0.01 0.00 1.68 0.00 0.00 54.58 55.54 1p68 n ASN 73 Cb 0.76 -0.04 0.05 0.00 -1.54 0.00 0.00 39.78 39.01 1p68 n ASN 73 CO 0.00 0.00 0.00 1.41 0.28 0.00 0.00 177.26 178.95 1p68 n HIS 74 N -0.78 -0.37 -1.94 3.10 8.25 0.32 -5.03 115.22 118.77 1p68 n HIS 74 Ca 0.16 -1.42 -0.24 0.00 -0.26 0.00 0.00 57.72 55.96 1p68 n HIS 74 Cb 0.27 0.56 -0.06 0.00 1.12 0.00 0.00 29.99 31.88 1p68 n HIS 74 CO 0.00 0.00 0.00 -0.51 0.64 0.00 0.00 176.34 176.47 1p68 s LEU 75 N -2.58 2.99 -0.61 2.41 2.01 -0.62 -2.54 118.68 119.72 1p68 s LEU 75 Ca 0.17 -0.98 -0.16 0.00 0.01 0.00 0.00 54.13 53.17 1p68 s LEU 75 Cb 0.32 -2.57 -0.14 0.00 0.01 0.00 0.00 46.19 43.81 1p68 s LEU 75 CO -0.08 -3.26 1.82 0.00 1.01 0.00 0.00 176.35 175.84 1p68 n GLN 76 N 8.56 1.29 -2.81 1.70 1.13 -1.10 -4.03 117.38 122.13 1p68 n GLN 76 Ca 0.43 -1.45 -0.11 0.00 -1.94 0.00 0.00 57.00 53.94 1p68 n GLN 76 Cb 0.46 -2.61 0.05 0.00 0.11 0.00 0.00 30.24 28.26 1p68 n GLN 76 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1p68 n GLY 77 N 4.30 -0.24 1.06 1.08 0.00 -1.26 -4.96 105.19 105.16 1p68 n GLY 77 Ca 0.42 0.07 -0.03 0.00 0.00 0.00 0.00 46.02 46.47 1p68 n GLY 77 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1p68 n GLY 78 N -1.19 0.67 0.56 -0.02 0.00 -1.26 -4.94 105.19 99.02 1p68 n GLY 78 Ca -0.13 -0.22 0.35 0.00 0.00 0.00 0.00 46.02 46.03 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 0.25 0.00 -0.90 1.61 1.79 -1.91 0.53 116.57 117.94 1p68 h LYS 79 Ca -0.41 0.00 0.06 0.00 -2.18 0.00 0.00 60.65 58.12 1p68 h LYS 79 Cb 1.50 0.00 -0.06 0.00 -1.58 0.00 0.00 32.23 32.08 1p68 h LYS 79 CO -0.15 0.00 0.57 1.12 -1.08 0.00 0.00 179.45 179.91 1p68 h HIS 80 N 0.00 1.06 0.16 -1.35 2.07 -1.99 -0.51 115.15 114.58 1p68 h HIS 80 Ca 0.59 0.03 0.00 0.00 -2.85 0.00 0.00 60.37 58.14 1p68 h HIS 80 Cb 2.82 -0.35 -0.01 0.00 2.57 0.00 0.00 27.41 32.44 1p68 h HIS 80 CO 0.00 0.56 -0.13 1.15 -3.07 0.00 0.00 177.93 176.44 1p68 h THR 81 N 1.05 0.71 0.81 6.12 2.02 -0.28 -1.21 112.91 122.13 1p68 h THR 81 Ca 0.38 0.00 -0.04 0.00 0.77 0.00 0.00 66.41 67.53 1p68 h THR 81 Cb 0.13 0.71 -0.00 0.00 -1.74 0.00 0.00 68.15 67.26 1p68 h THR 81 CO -0.16 0.00 -0.50 0.58 0.37 0.00 0.00 175.52 175.81 1p68 h VAL 82 N -0.30 0.00 -1.00 3.16 2.07 -1.50 1.08 116.25 119.77 1p68 h VAL 82 Ca -0.00 0.00 0.36 0.00 0.82 0.00 0.00 66.70 67.88 1p68 h VAL 82 Cb 0.27 0.00 -0.16 0.00 -1.52 0.00 0.00 31.29 29.88 1p68 h VAL 82 CO -0.02 0.00 0.56 -0.74 0.02 0.00 0.00 177.57 177.39 1p68 h HIS 83 N -1.22 0.89 0.00 1.57 2.76 -1.05 4.01 115.15 122.10 1p68 h HIS 83 Ca -0.11 0.04 -0.03 0.00 -2.20 0.00 0.00 60.37 58.07 1p68 h HIS 83 Cb 0.98 -0.22 0.00 0.00 1.55 0.00 0.00 27.41 29.72 1p68 h HIS 83 CO -0.10 -0.30 -0.10 1.25 -1.30 0.00 0.00 177.93 177.38 1p68 h HIS 84 N 0.20 0.10 0.00 5.26 2.76 -0.52 -0.99 115.15 121.96 1p68 h HIS 84 Ca 0.78 -0.06 0.00 0.00 -2.20 0.00 0.00 60.37 58.89 1p68 h HIS 84 Cb 1.90 -0.01 0.00 0.00 1.55 0.00 0.00 27.41 30.85 1p68 h HIS 84 CO -0.01 0.87 0.00 0.97 -1.30 0.00 0.00 177.93 178.46 1p68 h ILE 85 N -0.70 0.00 0.05 6.26 2.10 0.44 -2.41 117.51 123.25 1p68 h ILE 85 Ca -0.01 -0.52 -0.35 0.00 1.08 0.00 0.00 64.86 65.06 1p68 h ILE 85 Cb 0.90 1.44 -0.04 0.00 -1.09 0.00 0.00 36.82 38.04 1p68 h ILE 85 CO 0.02 0.00 -1.95 -1.84 -1.08 0.00 0.00 178.15 173.30 1p68 n GLU 86 N -2.58 0.67 0.29 2.19 -0.00 1.29 -1.30 120.64 121.20 1p68 n GLU 86 Ca 0.03 0.33 0.15 0.00 -0.00 0.00 0.00 57.16 57.68 1p68 n GLU 86 Cb 0.37 -1.66 0.87 0.00 -0.00 0.00 0.00 31.44 31.02 1p68 n GLU 86 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.13 179.09 1p68 h GLN 87 N -0.38 0.00 0.00 3.44 7.50 -1.23 1.42 115.11 125.86 1p68 h GLN 87 Ca -0.47 0.00 -0.00 0.00 0.50 0.00 0.00 58.65 58.68 1p68 h GLN 87 Cb 1.75 0.00 -0.00 0.00 0.05 0.00 0.00 27.48 29.28 1p68 h GLN 87 CO -0.09 0.05 -0.15 -0.91 -1.50 0.00 0.00 178.83 176.23 1p68 h ASN 88 N 0.00 0.00 -0.02 1.46 -0.26 -1.54 -3.09 115.58 112.12 1p68 h ASN 88 Ca -0.00 -0.04 -0.00 0.00 -0.56 0.00 0.00 56.30 55.69 1p68 h ASN 88 Cb 0.18 0.00 -0.00 0.00 -1.06 0.00 0.00 38.32 37.43 1p68 h ASN 88 CO 0.01 0.60 0.00 0.40 -1.06 0.00 0.00 177.43 177.38 1p68 h ILE 89 N -1.00 1.20 -0.11 2.81 2.04 -0.95 0.72 117.51 122.22 1p68 h ILE 89 Ca -0.00 -0.61 0.03 0.00 1.00 0.00 0.00 64.86 65.28 1p68 h ILE 89 Cb 0.18 1.58 -0.00 0.00 -0.74 0.00 0.00 36.82 37.84 1p68 h ILE 89 CO -0.00 0.16 0.10 0.50 0.00 0.00 0.00 178.15 178.91 1p68 h LYS 90 N -0.21 0.00 -0.01 2.37 1.63 0.17 0.67 116.57 121.20 1p68 h LYS 90 Ca 0.01 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.81 1p68 h LYS 90 Cb 0.26 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 31.89 1p68 h LYS 90 CO 0.00 0.00 -0.25 -1.91 -3.45 0.00 0.00 179.45 173.84 1p68 n GLU 91 N -4.10 0.91 -0.03 1.90 2.13 -0.94 -4.02 120.64 116.49 1p68 n GLU 91 Ca -0.00 -0.55 -0.16 0.00 0.66 0.00 0.00 57.16 57.11 1p68 n GLU 91 Cb 0.21 -1.49 -0.13 0.00 0.27 0.00 0.00 31.44 30.31 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 1.34 1.65 -0.98 6.31 5.03 0.28 -3.23 117.51 127.91 1p68 h ILE 92 Ca 0.00 -2.26 0.28 0.00 -0.12 0.00 0.00 64.86 62.76 1p68 h ILE 92 Cb 0.52 3.16 -0.04 0.00 -3.03 0.00 0.00 36.82 37.43 1p68 h ILE 92 CO 0.00 0.61 0.81 2.19 -0.68 0.00 0.00 178.15 181.08 1p68 h PHE 93 N -0.70 0.00 0.58 1.37 -0.00 -1.63 0.60 116.94 117.15 1p68 h PHE 93 Ca -0.04 0.00 -0.03 0.00 -0.00 0.00 0.00 57.97 57.90 1p68 h PHE 93 Cb 1.15 0.00 0.01 0.00 -0.00 0.00 0.00 35.95 37.10 1p68 h PHE 93 CO 0.23 0.00 -0.28 1.25 -0.00 0.00 0.00 178.31 179.51 1p68 h HIS 94 N 0.00 -0.72 0.00 6.09 2.76 -1.75 1.05 115.15 122.58 1p68 h HIS 94 Ca 0.47 -0.02 0.00 0.00 -2.20 0.00 0.00 60.37 58.62 1p68 h HIS 94 Cb 2.09 0.24 0.00 0.00 1.55 0.00 0.00 27.41 31.28 1p68 h HIS 94 CO 0.00 -0.45 0.00 0.72 -1.30 0.00 0.00 177.93 176.90 1p68 n HIS 95 N -4.31 0.00 -0.07 5.26 8.25 -0.45 -0.10 115.22 123.79 1p68 n HIS 95 Ca -0.10 0.00 -0.04 0.00 -0.26 0.00 0.00 57.72 57.32 1p68 n HIS 95 Cb 0.30 -0.46 -0.02 0.00 1.12 0.00 0.00 29.99 30.94 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 -0.41 2.41 3.38 -0.37 -3.17 115.31 117.15 1p68 h LEU 96 Ca 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1p68 h LEU 96 Cb 0.13 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.88 1p68 h LEU 96 CO 0.00 0.74 0.00 -0.62 0.09 0.00 0.00 178.44 178.65 1p68 n GLU 97 N -4.63 0.10 0.12 1.13 1.02 0.36 -1.64 120.64 117.09 1p68 n GLU 97 Ca -0.07 0.36 0.07 0.00 -0.02 0.00 0.00 57.16 57.50 1p68 n GLU 97 Cb 0.24 -1.70 0.02 0.00 -0.02 0.00 0.00 31.44 29.98 1p68 n GLU 97 CO 0.00 0.00 0.00 1.49 1.18 0.00 0.00 177.13 179.80 1p68 h GLU 98 N 0.00 0.00 0.23 3.49 4.22 -0.66 -3.06 114.58 118.80 1p68 h GLU 98 Ca 0.00 0.00 -0.01 0.00 0.08 0.00 0.00 59.36 59.43 1p68 h GLU 98 Cb 0.28 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.53 1p68 h GLU 98 CO 0.00 0.18 -0.11 1.25 -2.18 0.00 0.00 179.01 178.15 1p68 h LEU 99 N 0.00 -0.26 -0.90 1.64 5.85 -1.28 -2.89 115.31 117.47 1p68 h LEU 99 Ca -0.04 0.01 0.01 0.00 0.84 0.00 0.00 57.88 58.70 1p68 h LEU 99 Cb 1.23 0.07 -0.05 0.00 0.37 0.00 0.00 40.66 42.28 1p68 h LEU 99 CO 0.03 0.18 0.60 0.58 -0.34 0.00 0.00 178.44 179.48 1p68 h VAL 100 N -1.04 1.22 -0.05 1.05 2.07 -1.72 -1.69 116.25 116.09 1p68 h VAL 100 Ca -0.03 -0.42 -0.01 0.00 0.82 0.00 0.00 66.70 67.06 1p68 h VAL 100 Cb 0.24 -0.10 -0.00 0.00 -1.52 0.00 0.00 31.29 29.91 1p68 h VAL 100 CO 0.05 0.22 -0.04 0.45 0.02 0.00 0.00 177.57 178.28 1p68 h HIS 101 N 1.21 0.07 0.00 1.57 3.86 -1.67 -3.49 115.15 116.70 1p68 h HIS 101 Ca 0.33 -0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.54 1p68 h HIS 101 Cb -0.13 -0.02 0.00 0.00 1.06 0.00 0.00 27.41 28.32 1p68 h HIS 101 CO -0.01 0.11 0.00 -2.13 0.86 0.00 0.00 177.93 176.76