#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qgh s ASP 8 N 0.00 5.05 0.17 4.52 -4.77 -1.26 -4.93 116.67 115.45 1qgh s ASP 8 Ca 0.00 -0.83 -0.15 0.00 -3.30 0.00 0.00 52.55 48.27 1qgh s ASP 8 Cb 0.00 -0.22 0.12 0.00 -1.09 0.00 0.00 42.92 41.73 1qgh s ASP 8 CO 0.00 -0.88 1.70 0.74 0.70 0.00 0.00 175.17 177.43 1qgh h THR 9 N 0.77 0.71 -0.02 2.11 2.02 -1.98 0.19 112.91 116.72 1qgh h THR 9 Ca -0.38 -0.05 0.02 0.00 0.77 0.00 0.00 66.41 66.77 1qgh h THR 9 Cb 1.28 0.57 -0.02 0.00 -1.74 0.00 0.00 68.15 68.24 1qgh h THR 9 CO 0.53 0.02 -0.10 0.11 0.37 0.00 0.00 175.52 176.45 1qgh h LYS 10 N 0.13 -0.15 -0.35 6.66 1.57 -1.97 0.40 116.57 122.85 1qgh h LYS 10 Ca 0.20 0.01 -0.05 0.00 -1.87 0.00 0.00 60.65 58.94 1qgh h LYS 10 Cb 0.28 0.04 -0.02 0.00 0.08 0.00 0.00 32.23 32.61 1qgh h LYS 10 CO -0.32 -0.10 0.00 0.93 -0.57 0.00 0.00 179.45 179.39 1qgh h GLU 11 N -0.16 0.54 -0.15 3.15 3.07 -1.82 -0.39 114.58 118.82 1qgh h GLU 11 Ca 0.04 -0.12 -0.04 0.00 -0.50 0.00 0.00 59.36 58.75 1qgh h GLU 11 Cb 0.22 -0.08 -0.00 0.00 -0.84 0.00 0.00 28.75 28.04 1qgh h GLU 11 CO -0.11 0.57 -0.04 0.35 -1.40 0.00 0.00 179.01 178.37 1qgh h PHE 12 N 0.52 0.33 -0.34 4.33 3.57 0.15 -1.57 116.94 123.93 1qgh h PHE 12 Ca 0.11 -0.07 0.02 0.00 3.53 0.00 0.00 57.97 61.56 1qgh h PHE 12 Cb 0.33 -0.08 -0.03 0.00 2.79 0.00 0.00 35.95 38.97 1qgh h PHE 12 CO 0.01 0.58 0.17 -0.07 -2.23 0.00 0.00 178.31 176.78 1qgh h LEU 13 N -0.02 0.26 -1.32 0.59 4.07 0.13 -1.90 115.31 117.12 1qgh h LEU 13 Ca 0.04 0.01 -0.03 0.00 0.08 0.00 0.00 57.88 57.98 1qgh h LEU 13 Cb 0.48 -0.04 -0.02 0.00 1.08 0.00 0.00 40.66 42.17 1qgh h LEU 13 CO 0.02 0.19 0.09 -1.13 -1.08 0.00 0.00 178.44 176.53 1qgh h ASN 14 N 0.36 0.50 -0.25 -0.43 -0.73 -1.03 0.16 115.58 114.16 1qgh h ASN 14 Ca 0.14 -0.07 -0.03 0.00 1.87 0.00 0.00 56.30 58.21 1qgh h ASN 14 Cb 0.04 -0.13 -0.02 0.00 0.27 0.00 0.00 38.32 38.49 1qgh h ASN 14 CO -0.09 0.51 0.06 -0.74 -0.37 0.00 0.00 177.43 176.80 1qgh h HIS 15 N 0.54 0.49 0.00 0.67 2.76 -0.70 -0.60 115.15 118.32 1qgh h HIS 15 Ca 0.13 -0.03 -0.12 0.00 -2.20 0.00 0.00 60.37 58.14 1qgh h HIS 15 Cb 0.21 -0.15 -0.02 0.00 1.55 0.00 0.00 27.41 29.00 1qgh h HIS 15 CO 0.01 0.44 -0.59 1.96 -1.30 0.00 0.00 177.93 178.45 1qgh h GLN 16 N 0.47 0.00 -0.49 5.26 1.08 0.01 -1.14 115.11 120.30 1qgh h GLN 16 Ca 0.11 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.31 1qgh h GLN 16 Cb 0.21 0.00 -0.02 0.00 -0.05 0.00 0.00 27.48 27.62 1qgh h GLN 16 CO -0.00 0.59 0.28 0.28 -0.95 0.00 0.00 178.83 179.03 1qgh h VAL 17 N 0.00 1.16 0.47 -0.54 2.07 0.35 0.13 116.25 119.89 1qgh h VAL 17 Ca -0.01 -0.38 -0.02 0.00 0.82 0.00 0.00 66.70 67.11 1qgh h VAL 17 Cb 1.16 0.53 0.00 0.00 -1.52 0.00 0.00 31.29 31.46 1qgh h VAL 17 CO 0.08 0.16 -0.25 0.00 0.02 0.00 0.00 177.57 177.59 1qgh h ALA 18 N 1.13 -0.66 -0.47 1.67 0.00 -1.14 -1.68 119.26 118.11 1qgh h ALA 18 Ca 0.17 -0.14 0.07 0.00 0.00 0.00 0.00 54.91 55.01 1qgh h ALA 18 Cb 0.02 0.28 -0.06 0.00 0.00 0.00 0.00 17.79 18.03 1qgh h ALA 18 CO -0.03 -0.87 0.14 -0.91 0.00 0.00 0.00 179.25 177.58 1qgh h ASN 19 N -0.66 0.11 -0.88 0.00 2.35 -0.88 -2.43 115.58 113.20 1qgh h ASN 19 Ca -0.06 0.06 0.01 0.00 -0.55 0.00 0.00 56.30 55.77 1qgh h ASN 19 Cb 0.52 0.06 -0.05 0.00 0.05 0.00 0.00 38.32 38.91 1qgh h ASN 19 CO 0.09 0.09 0.58 -0.07 -1.65 0.00 0.00 177.43 176.47 1qgh h LEU 20 N 0.30 1.00 -1.61 1.61 4.07 -0.65 0.16 115.31 120.18 1qgh h LEU 20 Ca 0.23 -0.02 -0.05 0.00 0.08 0.00 0.00 57.88 58.12 1qgh h LEU 20 Cb 0.25 -0.24 -0.01 0.00 1.08 0.00 0.00 40.66 41.74 1qgh h LEU 20 CO -0.25 0.71 -0.21 0.78 -1.08 0.00 0.00 178.44 178.39 1qgh h ASN 21 N 1.17 0.00 0.07 -0.43 2.35 -0.88 -1.40 115.58 116.48 1qgh h ASN 21 Ca 0.33 0.00 -0.22 0.00 -0.55 0.00 0.00 56.30 55.86 1qgh h ASN 21 Cb -0.11 0.00 0.02 0.00 0.05 0.00 0.00 38.32 38.28 1qgh h ASN 21 CO -0.08 0.21 -0.90 0.58 -1.65 0.00 0.00 177.43 175.60 1qgh h VAL 22 N 0.00 1.39 -0.89 2.81 2.07 -0.87 -3.13 116.25 117.63 1qgh h VAL 22 Ca -0.00 -2.32 -0.01 0.00 0.82 0.00 0.00 66.70 65.19 1qgh h VAL 22 Cb 0.44 2.76 -0.04 0.00 -1.52 0.00 0.00 31.29 32.92 1qgh h VAL 22 CO 0.03 0.68 0.53 0.15 0.02 0.00 0.00 177.57 178.98 1qgh h PHE 23 N -0.01 1.18 -0.60 1.57 3.57 -0.41 -1.59 116.94 120.66 1qgh h PHE 23 Ca -0.13 -0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.35 1qgh h PHE 23 Cb 1.62 -0.39 -0.03 0.00 2.79 0.00 0.00 35.95 39.94 1qgh h PHE 23 CO 0.15 0.79 0.32 0.00 -2.23 0.00 0.00 178.31 177.34 1qgh h THR 24 N 1.23 1.20 -0.45 4.41 1.03 -1.32 0.18 112.91 119.18 1qgh h THR 24 Ca 0.32 -0.51 -0.10 0.00 -0.01 0.00 0.00 66.41 66.11 1qgh h THR 24 Cb -0.04 0.44 -0.02 0.00 -1.07 0.00 0.00 68.15 67.46 1qgh h THR 24 CO -0.06 0.22 -0.13 0.58 -0.01 0.00 0.00 175.52 176.12 1qgh h VAL 25 N 0.81 1.26 -0.70 0.00 2.07 -1.44 -2.06 116.25 116.19 1qgh h VAL 25 Ca 0.21 -1.21 -0.03 0.00 0.82 0.00 0.00 66.70 66.49 1qgh h VAL 25 Cb 0.06 1.05 -0.03 0.00 -1.52 0.00 0.00 31.29 30.85 1qgh h VAL 25 CO -0.03 0.42 0.32 0.50 0.02 0.00 0.00 177.57 178.79 1qgh h LYS 26 N 0.74 1.00 -0.37 1.57 3.64 -0.17 0.04 116.57 123.02 1qgh h LYS 26 Ca 0.12 -0.15 -0.02 0.00 -1.27 0.00 0.00 60.65 59.33 1qgh h LYS 26 Cb 0.63 -0.18 -0.02 0.00 -0.41 0.00 0.00 32.23 32.25 1qgh h LYS 26 CO 0.04 0.79 0.14 0.82 -2.27 0.00 0.00 179.45 178.97 1qgh h ILE 27 N 0.99 1.20 -0.97 2.00 2.04 -0.11 -2.00 117.51 120.66 1qgh h ILE 27 Ca 0.24 -0.62 0.06 0.00 1.00 0.00 0.00 64.86 65.53 1qgh h ILE 27 Cb 0.13 0.91 -0.06 0.00 -0.74 0.00 0.00 36.82 37.06 1qgh h ILE 27 CO -0.03 0.22 0.63 0.45 0.00 0.00 0.00 178.15 179.42 1qgh h HIS 28 N 0.46 1.17 -0.31 1.37 3.86 -0.66 -0.60 115.15 120.44 1qgh h HIS 28 Ca 0.12 0.03 0.05 0.00 -1.16 0.00 0.00 60.37 59.41 1qgh h HIS 28 Cb 0.21 -0.38 -0.04 0.00 1.06 0.00 0.00 27.41 28.25 1qgh h HIS 28 CO 0.00 0.62 0.04 0.37 0.86 0.00 0.00 177.93 179.82 1qgh h GLN 29 N 1.16 0.13 -0.41 2.45 4.15 -0.33 0.13 115.11 122.40 1qgh h GLN 29 Ca 0.41 -0.01 -0.08 0.00 0.77 0.00 0.00 58.65 59.74 1qgh h GLN 29 Cb 0.12 -0.03 -0.02 0.00 0.21 0.00 0.00 27.48 27.77 1qgh h GLN 29 CO -0.16 0.09 -0.09 0.82 -1.93 0.00 0.00 178.83 177.56 1qgh h ILE 30 N 0.14 1.25 0.00 2.39 2.04 -0.91 -0.31 117.51 122.10 1qgh h ILE 30 Ca 0.15 -1.10 -0.07 0.00 1.00 0.00 0.00 64.86 64.83 1qgh h ILE 30 Cb 0.18 1.04 -0.01 0.00 -0.74 0.00 0.00 36.82 37.28 1qgh h ILE 30 CO -0.21 0.37 -0.34 -0.74 0.00 0.00 0.00 178.15 177.23 1qgh h HIS 31 N 0.65 0.00 0.10 1.37 2.76 0.07 -0.60 115.15 119.49 1qgh h HIS 31 Ca 0.12 0.00 -0.33 0.00 -2.20 0.00 0.00 60.37 57.95 1qgh h HIS 31 Cb 0.54 0.00 -0.02 0.00 1.55 0.00 0.00 27.41 29.48 1qgh h HIS 31 CO 0.03 0.34 -1.81 0.91 -1.30 0.00 0.00 177.93 176.10 1qgh n TRP 32 N -4.00 1.22 0.68 5.26 8.01 0.35 -4.31 117.44 124.65 1qgh n TRP 32 Ca -0.02 0.31 0.13 0.00 -1.31 0.00 0.00 57.50 56.61 1qgh n TRP 32 Cb 0.39 -1.15 0.30 0.00 -2.01 0.00 0.00 31.31 28.84 1qgh n TRP 32 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 177.69 177.34 1qgh n TYR 33 N -3.73 0.56 -1.71 -5.99 4.01 -0.17 -4.94 117.16 105.18 1qgh n TYR 33 Ca -0.32 0.16 -0.38 0.00 -0.16 0.00 0.00 57.90 57.20 1qgh n TYR 33 Cb 0.96 -0.69 0.05 0.00 -0.31 0.00 0.00 39.34 39.35 1qgh n TYR 33 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1qgh n MET 34 N -2.03 1.40 -3.77 -0.72 0.00 -0.24 -4.97 117.12 106.79 1qgh n MET 34 Ca 0.05 0.52 -0.12 0.00 0.00 0.00 0.00 57.70 58.14 1qgh n MET 34 Cb 0.41 -2.46 -0.08 0.00 0.00 0.00 0.00 33.22 31.09 1qgh n MET 34 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 175.97 177.00 1qgh s ARG 35 N -2.93 0.70 0.00 3.17 0.52 -1.26 -5.00 118.95 114.15 1qgh s ARG 35 Ca 0.75 -0.33 0.00 0.00 -0.52 0.00 0.00 55.73 55.63 1qgh s ARG 35 Cb -0.42 0.30 0.00 0.00 0.52 0.00 0.00 34.95 35.36 1qgh s ARG 35 CO 0.47 -0.20 0.00 0.41 0.02 0.00 0.00 175.30 176.00 1qgh n GLY 36 N 1.05 3.38 0.37 -3.53 0.00 -1.26 -4.29 105.19 100.91 1qgh n GLY 36 Ca -0.21 -1.84 0.17 0.00 0.00 0.00 0.00 46.02 44.15 1qgh n GLY 36 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 173.32 173.77 1qgh h HIS 37 N 0.00 0.00 -0.23 1.61 3.86 -2.06 -0.34 115.15 117.99 1qgh h HIS 37 Ca 0.00 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.21 1qgh h HIS 37 Cb 0.00 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.47 1qgh h HIS 37 CO 0.00 0.00 0.00 0.09 0.86 0.00 0.00 177.93 178.88 1qgh n ASN 38 N -3.25 1.82 -0.20 2.45 4.13 -1.26 -4.49 115.26 114.45 1qgh n ASN 38 Ca 0.03 -1.79 -0.06 0.00 1.68 0.00 0.00 54.58 54.44 1qgh n ASN 38 Cb 0.57 -0.15 -0.00 0.00 -1.54 0.00 0.00 39.78 38.66 1qgh n ASN 38 CO 0.00 0.00 0.00 0.15 0.28 0.00 0.00 177.26 177.69 1qgh h PHE 39 N 2.30 -1.00 0.02 3.10 3.57 -1.38 -0.04 116.94 123.50 1qgh h PHE 39 Ca 0.00 0.07 0.02 0.00 3.53 0.00 0.00 57.97 61.59 1qgh h PHE 39 Cb 0.51 0.53 -0.02 0.00 2.79 0.00 0.00 35.95 39.75 1qgh h PHE 39 CO 0.15 -0.39 -0.12 0.74 -2.23 0.00 0.00 178.31 176.45 1qgh h PHE 40 N -0.18 -0.31 0.22 0.41 0.04 -1.84 0.38 116.94 115.67 1qgh h PHE 40 Ca 0.22 0.01 -0.01 0.00 2.80 0.00 0.00 57.97 60.99 1qgh h PHE 40 Cb 0.56 0.14 0.00 0.00 2.20 0.00 0.00 35.95 38.84 1qgh h PHE 40 CO -0.65 -0.18 -0.11 0.00 -0.60 0.00 0.00 178.31 176.76 1qgh h THR 41 N -0.22 0.82 0.00 -1.55 1.03 -1.83 -1.99 112.91 109.17 1qgh h THR 41 Ca 0.04 -0.22 -0.07 0.00 -0.01 0.00 0.00 66.41 66.15 1qgh h THR 41 Cb 0.26 0.95 -0.01 0.00 -1.07 0.00 0.00 68.15 68.28 1qgh h THR 41 CO -0.11 0.05 -0.32 -0.07 -0.01 0.00 0.00 175.52 175.06 1qgh h LEU 42 N -0.41 0.00 -0.32 0.00 4.07 -0.89 -0.23 115.31 117.53 1qgh h LEU 42 Ca -0.03 0.00 0.01 0.00 0.08 0.00 0.00 57.88 57.94 1qgh h LEU 42 Cb 0.31 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 42.04 1qgh h LEU 42 CO 0.05 0.32 0.20 -0.74 -1.08 0.00 0.00 178.44 177.19 1qgh h HIS 43 N 0.00 0.37 -0.28 1.13 2.76 -0.02 0.21 115.15 119.33 1qgh h HIS 43 Ca -0.00 0.01 -0.10 0.00 -2.20 0.00 0.00 60.37 58.08 1qgh h HIS 43 Cb 0.57 -0.12 -0.01 0.00 1.55 0.00 0.00 27.41 29.40 1qgh h HIS 43 CO 0.00 0.23 -0.21 0.93 -1.30 0.00 0.00 177.93 177.58 1qgh h GLU 44 N 0.40 0.63 -0.87 5.26 5.08 -0.81 -2.96 114.58 121.33 1qgh h GLU 44 Ca 0.12 -0.31 0.11 0.00 -1.00 0.00 0.00 59.36 58.28 1qgh h GLU 44 Cb -0.03 -0.00 -0.08 0.00 0.50 0.00 0.00 28.75 29.14 1qgh h GLU 44 CO -0.04 0.90 0.50 -0.22 -1.00 0.00 0.00 179.01 179.15 1qgh h LYS 45 N 0.37 0.79 -0.52 2.33 1.63 -0.62 -0.24 116.57 120.30 1qgh h LYS 45 Ca 0.05 -0.05 -0.01 0.00 -0.85 0.00 0.00 60.65 59.79 1qgh h LYS 45 Cb 0.75 -0.18 -0.03 0.00 -0.60 0.00 0.00 32.23 32.18 1qgh h LYS 45 CO 0.06 0.52 0.26 0.52 -3.45 0.00 0.00 179.45 177.36 1qgh h MET 46 N 0.81 0.72 -0.94 1.90 2.86 -0.86 -0.45 114.93 118.97 1qgh h MET 46 Ca 0.43 -0.08 0.02 0.00 -2.06 0.00 0.00 59.70 58.01 1qgh h MET 46 Cb 0.43 -0.14 -0.05 0.00 0.06 0.00 0.00 31.60 31.90 1qgh h MET 46 CO -0.27 0.55 0.62 -0.44 1.06 0.00 0.00 176.91 178.44 1qgh h ASP 47 N 0.73 1.06 -0.41 1.22 3.32 -0.89 0.13 116.42 121.57 1qgh h ASP 47 Ca 0.18 -0.02 -0.09 0.00 0.02 0.00 0.00 57.03 57.12 1qgh h ASP 47 Cb 0.05 -0.25 -0.01 0.00 0.22 0.00 0.00 39.33 39.34 1qgh h ASP 47 CO -0.03 0.75 -0.10 0.44 -1.72 0.00 0.00 179.24 178.58 1qgh h ASP 48 N 1.24 0.79 -0.75 6.45 3.32 -0.73 -2.11 116.42 124.63 1qgh h ASP 48 Ca 0.36 -0.36 -0.04 0.00 0.02 0.00 0.00 57.03 57.01 1qgh h ASP 48 Cb -0.07 -0.22 -0.03 0.00 0.22 0.00 0.00 39.33 39.23 1qgh h ASP 48 CO -0.09 0.97 0.32 -0.07 -1.72 0.00 0.00 179.24 178.65 1qgh h LEU 49 N 0.61 1.02 -0.48 1.55 4.07 -0.48 -0.37 115.31 121.23 1qgh h LEU 49 Ca 0.10 -0.16 0.01 0.00 0.08 0.00 0.00 57.88 57.92 1qgh h LEU 49 Cb 0.62 -0.26 -0.03 0.00 1.08 0.00 0.00 40.66 42.07 1qgh h LEU 49 CO 0.04 0.90 0.30 0.22 -1.08 0.00 0.00 178.44 178.82 1qgh h TYR 50 N 1.07 0.56 -0.30 1.13 3.20 -0.58 0.13 116.97 122.19 1qgh h TYR 50 Ca 0.25 0.02 -0.11 0.00 3.14 0.00 0.00 58.73 62.02 1qgh h TYR 50 Cb 0.18 -0.19 -0.01 0.00 1.54 0.00 0.00 36.73 38.26 1qgh h TYR 50 CO 0.02 0.34 -0.26 0.77 -1.64 0.00 0.00 178.16 177.38 1qgh h SER 51 N 0.61 0.74 -0.31 -2.11 0.02 -1.10 -1.23 113.55 110.18 1qgh h SER 51 Ca 0.18 -0.46 -0.01 0.00 -0.84 0.00 0.00 61.79 60.66 1qgh h SER 51 Cb -0.02 -0.21 -0.01 0.00 0.14 0.00 0.00 62.40 62.29 1qgh h SER 51 CO -0.06 1.05 0.14 -0.08 -1.14 0.00 0.00 176.83 176.74 1qgh h GLU 52 N 0.45 0.44 0.00 3.45 4.81 -0.73 -1.09 114.58 121.91 1qgh h GLU 52 Ca 0.05 -0.07 -0.07 0.00 -0.13 0.00 0.00 59.36 59.14 1qgh h GLU 52 Cb 0.82 -0.08 -0.01 0.00 0.63 0.00 0.00 28.75 30.12 1qgh h GLU 52 CO 0.07 0.42 -0.33 0.74 -0.73 0.00 0.00 179.01 179.18 1qgh h PHE 53 N 0.36 0.00 -0.20 0.92 -1.00 -0.74 -1.28 116.94 115.01 1qgh h PHE 53 Ca 0.10 0.00 -0.13 0.00 2.81 0.00 0.00 57.97 60.76 1qgh h PHE 53 Cb 0.13 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 39.68 1qgh h PHE 53 CO -0.02 0.33 -0.41 0.78 -1.61 0.00 0.00 178.31 177.39 1qgh h GLY 54 N 1.00 0.51 1.26 -1.45 0.00 -0.93 -1.60 103.07 101.86 1qgh h GLY 54 Ca -0.00 -0.50 -0.22 0.00 0.00 0.00 0.00 47.33 46.61 1qgh h GLY 54 CO 0.04 0.45 -0.76 0.83 0.00 0.00 0.00 176.54 177.10 1qgh h GLU 55 N 0.39 0.72 -0.81 4.80 5.08 -0.38 -1.53 114.58 122.85 1qgh h GLU 55 Ca 0.03 -0.59 0.10 0.00 -1.00 0.00 0.00 59.36 57.91 1qgh h GLU 55 Cb 0.88 0.12 -0.08 0.00 0.50 0.00 0.00 28.75 30.17 1qgh h GLU 55 CO 0.07 1.20 0.44 1.96 -1.00 0.00 0.00 179.01 181.69 1qgh h GLN 56 N 0.50 0.70 0.17 2.33 4.20 -0.96 -1.49 115.11 120.55 1qgh h GLN 56 Ca -0.05 -0.04 -0.01 0.00 0.06 0.00 0.00 58.65 58.61 1qgh h GLN 56 Cb 1.38 -0.16 0.00 0.00 0.30 0.00 0.00 27.48 29.00 1qgh h GLN 56 CO 0.15 0.46 -0.08 1.98 -0.67 0.00 0.00 178.83 180.68 1qgh h MET 57 N 0.72 -0.22 -0.57 1.46 4.05 -1.15 0.58 114.93 119.81 1qgh h MET 57 Ca 0.40 0.01 0.04 0.00 -0.28 0.00 0.00 59.70 59.87 1qgh h MET 57 Cb 0.42 0.05 -0.03 0.00 -0.80 0.00 0.00 31.60 31.24 1qgh h MET 57 CO -0.27 -0.05 0.38 0.22 0.23 0.00 0.00 176.91 177.41 1qgh h ASP 58 N -0.34 0.55 -0.11 1.39 3.58 -0.80 -1.57 116.42 119.12 1qgh h ASP 58 Ca -0.02 -0.01 -0.22 0.00 0.42 0.00 0.00 57.03 57.21 1qgh h ASP 58 Cb 0.26 -0.12 0.01 0.00 1.72 0.00 0.00 39.33 41.20 1qgh h ASP 58 CO 0.04 0.37 -0.77 -0.33 -2.88 0.00 0.00 179.24 175.67 1qgh h GLU 59 N 0.63 0.72 0.04 0.28 5.08 -0.56 0.15 114.58 120.92 1qgh h GLU 59 Ca 0.23 -0.63 -0.00 0.00 -1.00 0.00 0.00 59.36 57.96 1qgh h GLU 59 Cb 0.13 0.14 0.00 0.00 0.50 0.00 0.00 28.75 29.52 1qgh h GLU 59 CO -0.06 1.23 -0.02 0.28 -1.00 0.00 0.00 179.01 179.44 1qgh h VAL 60 N 0.41 1.05 -0.53 3.13 2.07 0.44 0.09 116.25 122.92 1qgh h VAL 60 Ca -0.07 -0.28 0.03 0.00 0.82 0.00 0.00 66.70 67.20 1qgh h VAL 60 Cb 1.41 1.24 -0.04 0.00 -1.52 0.00 0.00 31.29 32.39 1qgh h VAL 60 CO 0.16 0.07 0.32 0.00 0.02 0.00 0.00 177.57 178.14 1qgh h ALA 61 N 0.78 0.68 0.00 1.67 0.00 -1.19 -0.08 119.26 121.12 1qgh h ALA 61 Ca -0.01 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 54.82 1qgh h ALA 61 Cb 0.16 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 1qgh h ALA 61 CO 0.01 0.02 -0.35 0.93 0.00 0.00 0.00 179.25 179.87 1qgh h GLU 62 N 0.63 0.00 -0.31 0.00 5.08 -0.54 -1.11 114.58 118.34 1qgh h GLU 62 Ca 0.21 0.00 -0.10 0.00 -1.00 0.00 0.00 59.36 58.47 1qgh h GLU 62 Cb 0.03 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.27 1qgh h GLU 62 CO -0.10 0.35 -0.22 -0.09 -1.00 0.00 0.00 179.01 177.95 1qgh h ARG 63 N 0.00 0.69 -0.24 2.33 9.65 -0.30 0.81 114.38 127.31 1qgh h ARG 63 Ca -0.00 -0.33 0.04 0.00 -1.10 0.00 0.00 59.98 58.59 1qgh h ARG 63 Cb 0.61 -0.00 -0.04 0.00 -1.39 0.00 0.00 29.97 29.15 1qgh h ARG 63 CO 0.05 0.94 -0.02 1.25 2.80 0.00 0.00 179.97 184.98 1qgh h LEU 64 N 0.44 -0.13 -0.78 3.80 5.85 -0.58 -0.72 115.31 123.19 1qgh h LEU 64 Ca 0.06 0.06 0.04 0.00 0.84 0.00 0.00 57.88 58.88 1qgh h LEU 64 Cb 0.77 0.11 -0.05 0.00 0.37 0.00 0.00 40.66 41.86 1qgh h LEU 64 CO 0.06 -0.04 0.49 0.25 -0.34 0.00 0.00 178.44 178.86 1qgh h LEU 65 N 0.05 0.80 -1.64 2.25 5.85 -1.02 0.47 115.31 122.08 1qgh h LEU 65 Ca 0.12 0.00 -0.04 0.00 0.84 0.00 0.00 57.88 58.80 1qgh h LEU 65 Cb 0.16 -0.17 -0.01 0.00 0.37 0.00 0.00 40.66 41.01 1qgh h LEU 65 CO -0.21 0.54 -0.20 0.00 -0.34 0.00 0.00 178.44 178.23 1qgh h ALA 66 N 1.34 1.56 -0.37 1.25 0.00 0.57 -0.86 119.26 122.74 1qgh h ALA 66 Ca 0.32 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 55.05 1qgh h ALA 66 Cb 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1qgh h ALA 66 CO -0.13 0.25 0.00 0.44 0.00 0.00 0.00 179.25 179.81 1qgh n ILE 67 N -4.14 1.13 -0.64 0.00 -5.35 -0.45 -4.88 119.36 105.03 1qgh n ILE 67 Ca -0.02 -0.69 0.00 0.00 -0.27 0.00 0.00 62.75 61.76 1qgh n ILE 67 Cb 0.27 -0.09 0.00 0.00 -1.74 0.00 0.00 39.64 38.08 1qgh n ILE 67 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1qgh n GLY 68 N 0.71 0.66 2.48 3.28 0.00 -0.33 -5.07 105.19 106.92 1qgh n GLY 68 Ca 0.15 -0.21 -0.17 0.00 0.00 0.00 0.00 46.02 45.79 1qgh n GLY 68 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1qgh n GLY 69 N -2.64 -0.21 2.65 -0.02 0.00 0.15 -4.97 105.19 100.16 1qgh n GLY 69 Ca 0.00 -1.87 -0.23 0.00 0.00 0.00 0.00 46.02 43.92 1qgh n GLY 69 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1qgh s SER 70 N -3.83 2.33 0.50 1.61 0.01 -1.26 -4.26 113.70 108.80 1qgh s SER 70 Ca 0.45 -0.75 -0.21 0.00 1.31 0.00 0.00 55.95 56.75 1qgh s SER 70 Cb -0.02 0.04 -0.07 0.00 0.21 0.00 0.00 66.02 66.18 1qgh s SER 70 CO 0.31 -0.38 1.14 -2.16 0.41 0.00 0.00 173.24 172.56 1qgh s PRO 71 N 2.22 3.56 0.57 12.44 0.04 -1.26 -4.97 135.00 147.59 1qgh s PRO 71 Ca 0.07 1.67 -0.21 0.00 0.04 0.00 0.00 61.00 62.57 1qgh s PRO 71 Cb -0.16 -2.19 -0.04 0.00 0.04 0.00 0.00 34.50 32.16 1qgh s PRO 71 CO -0.23 -0.69 1.34 -0.06 0.04 0.00 0.00 177.00 177.40 1qgh s PHE 72 N -1.68 2.24 -0.37 0.56 0.08 -1.26 -4.97 117.98 112.58 1qgh s PHE 72 Ca 0.68 1.40 0.12 0.00 0.12 0.00 0.00 56.93 59.25 1qgh s PHE 72 Cb -0.25 -3.78 0.41 0.00 -0.57 0.00 0.00 43.02 38.83 1qgh s PHE 72 CO 0.30 -2.90 1.25 -1.13 -0.10 0.00 0.00 175.22 172.63 1qgh n SER 73 N -1.22 -0.81 -3.55 1.36 3.41 -1.26 -4.95 113.62 106.60 1qgh n SER 73 Ca 0.12 -2.51 -0.17 0.00 -0.26 0.00 0.00 58.87 56.05 1qgh n SER 73 Cb 0.46 0.51 -0.06 0.00 -0.26 0.00 0.00 64.21 64.85 1qgh n SER 73 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 1qgh s THR 74 N -0.88 0.00 0.33 6.66 -4.23 -1.26 -5.03 115.64 111.22 1qgh s THR 74 Ca 0.23 -0.00 0.06 0.00 -1.18 0.00 0.00 61.69 60.79 1qgh s THR 74 Cb 0.42 -1.00 0.30 0.00 1.34 0.00 0.00 72.50 73.57 1qgh s THR 74 CO -0.05 -0.00 1.86 -0.07 -0.54 0.00 0.00 174.62 175.82 1qgh h LEU 75 N 3.58 0.77 -0.05 4.79 4.07 -1.98 -0.26 115.31 126.22 1qgh h LEU 75 Ca -0.28 0.04 -0.00 0.00 0.08 0.00 0.00 57.88 57.72 1qgh h LEU 75 Cb 1.15 -0.11 -0.00 0.00 1.08 0.00 0.00 40.66 42.77 1qgh h LEU 75 CO 0.29 0.41 0.03 0.50 -1.08 0.00 0.00 178.44 178.59 1qgh h LYS 76 N 0.82 0.07 -0.84 1.13 3.64 -1.98 0.64 116.57 120.05 1qgh h LYS 76 Ca 0.46 -0.01 -0.02 0.00 -1.27 0.00 0.00 60.65 59.80 1qgh h LYS 76 Cb 0.59 -0.01 -0.04 0.00 -0.41 0.00 0.00 32.23 32.35 1qgh h LYS 76 CO -0.22 0.11 0.43 0.93 -2.27 0.00 0.00 179.45 178.43 1qgh h GLU 77 N 0.02 1.20 -0.28 1.90 5.08 -1.61 0.14 114.58 121.02 1qgh h GLU 77 Ca 0.02 -0.16 -0.00 0.00 -1.00 0.00 0.00 59.36 58.22 1qgh h GLU 77 Cb 0.06 -0.22 -0.01 0.00 0.50 0.00 0.00 28.75 29.07 1qgh h GLU 77 CO -0.00 0.90 0.17 0.74 -1.00 0.00 0.00 179.01 179.81 1qgh h PHE 78 N 1.19 0.38 -0.77 4.33 0.04 -0.30 -0.67 116.94 121.13 1qgh h PHE 78 Ca 0.29 -0.00 0.06 0.00 2.80 0.00 0.00 57.97 61.12 1qgh h PHE 78 Cb 0.08 -0.12 -0.06 0.00 2.20 0.00 0.00 35.95 38.05 1qgh h PHE 78 CO 0.01 0.29 0.46 -0.07 -0.60 0.00 0.00 178.31 178.40 1qgh h LEU 79 N 0.35 0.71 -1.40 1.54 3.38 0.94 -0.34 115.31 120.49 1qgh h LEU 79 Ca 0.10 0.02 -0.05 0.00 0.09 0.00 0.00 57.88 58.04 1qgh h LEU 79 Cb 0.03 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 1qgh h LEU 79 CO -0.02 0.45 -0.25 -0.33 0.09 0.00 0.00 178.44 178.38 1qgh h GLU 80 N 0.84 0.00 0.00 1.13 5.08 -0.21 -3.34 114.58 118.08 1qgh h GLU 80 Ca 0.34 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.70 1qgh h GLU 80 Cb 0.18 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.43 1qgh h GLU 80 CO -0.18 0.25 -1.04 0.09 -1.00 0.00 0.00 179.01 177.14 1qgh n ASN 81 N -3.67 1.45 -4.76 1.42 4.13 -0.31 -5.03 115.26 108.50 1qgh n ASN 81 Ca -0.01 -0.38 -0.37 0.00 1.68 0.00 0.00 54.58 55.50 1qgh n ASN 81 Cb 0.37 1.27 0.02 0.00 -1.54 0.00 0.00 39.78 39.90 1qgh n ASN 81 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1qgh s ALA 82 N -2.44 2.87 -0.41 5.41 0.00 -0.26 -4.83 121.76 122.09 1qgh s ALA 82 Ca -0.00 1.10 0.22 0.00 0.00 0.00 0.00 51.96 53.28 1qgh s ALA 82 Cb 0.08 -3.46 -0.25 0.00 0.00 0.00 0.00 23.12 19.49 1qgh s ALA 82 CO 0.47 -1.00 0.70 -1.13 0.00 0.00 0.00 175.76 174.80 1qgh n SER 83 N -0.82 0.42 -4.74 0.00 3.41 -1.26 -4.90 113.62 105.72 1qgh n SER 83 Ca 0.09 -0.33 -0.41 0.00 -0.26 0.00 0.00 58.87 57.96 1qgh n SER 83 Cb 0.47 1.49 -0.03 0.00 -0.26 0.00 0.00 64.21 65.88 1qgh n SER 83 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 1qgh s VAL 84 N -3.31 3.37 0.02 -3.33 1.01 -1.26 -5.01 120.40 111.88 1qgh s VAL 84 Ca -0.01 1.16 -0.06 0.00 0.00 0.00 0.00 61.98 63.06 1qgh s VAL 84 Cb 0.15 -3.74 -0.05 0.00 0.00 0.00 0.00 36.38 32.74 1qgh s VAL 84 CO 0.88 0.19 0.27 -1.61 0.00 0.00 0.00 175.10 174.83 1qgh s GLU 85 N -0.29 3.57 0.10 2.72 0.41 -1.26 -5.00 118.70 118.95 1qgh s GLU 85 Ca 0.54 -0.10 0.05 0.00 -0.41 0.00 0.00 54.97 55.05 1qgh s GLU 85 Cb -0.35 -3.06 -0.03 0.00 -1.78 0.00 0.00 34.13 28.91 1qgh s GLU 85 CO 0.38 0.64 -0.12 -1.83 -0.49 0.00 0.00 175.26 173.84 1qgh s GLU 86 N -1.85 0.88 -0.20 1.61 -1.05 -1.26 -5.02 118.70 111.81 1qgh s GLU 86 Ca 0.29 -1.13 -0.14 0.00 -0.15 0.00 0.00 54.97 53.83 1qgh s GLU 86 Cb -0.13 -0.68 0.06 0.00 -0.44 0.00 0.00 34.13 32.94 1qgh s GLU 86 CO 0.17 0.12 0.51 0.00 0.95 0.00 0.00 175.26 177.01 1qgh s ALA 87 N -2.12 -1.30 0.52 -0.84 0.00 -1.26 -5.14 121.76 111.62 1qgh s ALA 87 Ca 0.05 1.65 -0.22 0.00 0.00 0.00 0.00 51.96 53.44 1qgh s ALA 87 Cb -0.05 -0.98 -0.07 0.00 0.00 0.00 0.00 23.12 22.02 1qgh s ALA 87 CO 0.01 -0.28 1.12 -0.35 0.00 0.00 0.00 175.76 176.27 1qgh n PRO 88 N 3.60 1.36 -3.01 0.00 -0.04 -1.26 -4.91 135.00 130.74 1qgh n PRO 88 Ca -0.18 0.50 -0.43 0.00 -0.04 0.00 0.00 63.50 63.35 1qgh n PRO 88 Cb 0.56 -2.27 -0.06 0.00 -0.04 0.00 0.00 33.50 31.69 1qgh n PRO 88 CO 0.00 0.00 0.00 -0.47 -0.04 0.00 0.00 175.50 174.99 1qgh s TYR 89 N -1.36 2.99 0.00 0.54 6.14 -1.26 -4.84 117.35 119.57 1qgh s TYR 89 Ca 0.70 -0.03 0.00 0.00 0.64 0.00 0.00 57.07 58.38 1qgh s TYR 89 Cb -0.46 -3.62 0.00 0.00 0.42 0.00 0.00 41.96 38.30 1qgh s TYR 89 CO 0.52 -1.02 0.00 0.25 0.64 0.00 0.00 175.55 175.94 1qgh n THR 90 N 5.99 0.00 -2.10 4.34 -2.24 -1.26 -4.98 114.28 114.03 1qgh n THR 90 Ca -0.00 0.12 -0.34 0.00 -2.27 0.00 0.00 64.05 61.56 1qgh n THR 90 Cb 0.48 -1.00 0.01 0.00 -2.10 0.00 0.00 70.33 67.72 1qgh n THR 90 CO 0.00 0.00 0.00 -0.75 -0.57 0.00 0.00 175.07 173.75 1qgh s LYS 91 N -0.62 3.23 0.76 -0.78 2.20 -1.26 -4.96 119.74 118.31 1qgh s LYS 91 Ca 0.00 1.43 -0.11 0.00 -0.36 0.00 0.00 55.97 56.94 1qgh s LYS 91 Cb 0.00 -2.00 0.05 0.00 -1.51 0.00 0.00 37.83 34.36 1qgh s LYS 91 CO 0.00 -0.91 1.08 -2.14 -0.36 0.00 0.00 175.35 173.02 1qgh s PRO 92 N -3.68 2.36 -0.00 4.03 0.01 -1.26 -5.06 135.00 131.39 1qgh s PRO 92 Ca 0.68 0.97 -0.10 0.00 0.01 0.00 0.00 61.00 62.56 1qgh s PRO 92 Cb -0.20 -1.92 0.01 0.00 0.01 0.00 0.00 34.50 32.39 1qgh s PRO 92 CO 0.32 -1.51 0.21 0.15 0.01 0.00 0.00 177.00 176.18 1qgh s LYS 93 N -5.00 0.57 0.69 5.54 3.01 -1.26 -5.17 119.74 118.13 1qgh s LYS 93 Ca 0.60 -0.33 -0.11 0.00 -1.01 0.00 0.00 55.97 55.13 1qgh s LYS 93 Cb -0.16 0.24 0.01 0.00 -1.01 0.00 0.00 37.83 36.91 1qgh s LYS 93 CO 0.55 -0.15 1.06 0.99 0.51 0.00 0.00 175.35 178.32 1qgh s THR 94 N -1.41 4.04 0.15 2.17 2.01 -1.26 -4.82 115.64 116.51 1qgh s THR 94 Ca -0.14 0.66 -0.17 0.00 0.31 0.00 0.00 61.69 62.35 1qgh s THR 94 Cb -0.06 -3.43 0.01 0.00 0.01 0.00 0.00 72.50 69.02 1qgh s THR 94 CO 0.02 -0.86 1.75 -0.03 -0.69 0.00 0.00 174.62 174.81 1qgh h MET 95 N -0.70 0.23 -0.91 4.92 4.05 -2.00 -0.34 114.93 120.19 1qgh h MET 95 Ca -0.44 -0.01 0.01 0.00 -0.28 0.00 0.00 59.70 58.98 1qgh h MET 95 Cb 1.21 -0.05 -0.05 0.00 -0.80 0.00 0.00 31.60 31.91 1qgh h MET 95 CO 0.58 0.16 0.60 -0.44 0.23 0.00 0.00 176.91 178.03 1qgh h ASP 96 N 0.24 1.04 -0.43 1.39 5.19 -1.95 0.12 116.42 122.02 1qgh h ASP 96 Ca 0.14 -0.02 -0.06 0.00 -0.62 0.00 0.00 57.03 56.47 1qgh h ASP 96 Cb 0.12 -0.26 -0.02 0.00 0.18 0.00 0.00 39.33 39.35 1qgh h ASP 96 CO -0.15 0.74 0.07 1.56 -3.12 0.00 0.00 179.24 178.35 1qgh h GLN 97 N 1.22 0.78 -0.24 3.56 4.20 -1.57 0.19 115.11 123.26 1qgh h GLN 97 Ca 0.34 -0.18 -0.04 0.00 0.06 0.00 0.00 58.65 58.83 1qgh h GLN 97 Cb -0.12 -0.11 -0.01 0.00 0.30 0.00 0.00 27.48 27.54 1qgh h GLN 97 CO -0.08 0.74 -0.00 -0.07 -0.67 0.00 0.00 178.83 178.75 1qgh h LEU 98 N 0.75 0.41 -0.71 1.46 3.38 -0.06 -2.05 115.31 118.49 1qgh h LEU 98 Ca 0.16 -0.31 0.02 0.00 0.09 0.00 0.00 57.88 57.84 1qgh h LEU 98 Cb 0.35 -0.11 -0.04 0.00 0.09 0.00 0.00 40.66 40.95 1qgh h LEU 98 CO 0.01 0.62 0.45 0.24 0.09 0.00 0.00 178.44 179.85 1qgh h MET 99 N 0.19 0.87 -0.56 1.13 2.86 -0.27 0.51 114.93 119.66 1qgh h MET 99 Ca 0.07 -0.05 0.02 0.00 -2.06 0.00 0.00 59.70 57.67 1qgh h MET 99 Cb 0.41 -0.20 -0.03 0.00 0.06 0.00 0.00 31.60 31.85 1qgh h MET 99 CO 0.01 0.58 0.37 0.93 1.06 0.00 0.00 176.91 179.86 1qgh h GLU 100 N 0.90 0.68 -0.24 1.72 5.08 -0.52 0.65 114.58 122.84 1qgh h GLU 100 Ca 0.27 -0.04 -0.07 0.00 -1.00 0.00 0.00 59.36 58.52 1qgh h GLU 100 Cb -0.03 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 29.06 1qgh h GLU 100 CO -0.09 0.45 -0.14 0.22 -1.00 0.00 0.00 179.01 178.45 1qgh h ASP 101 N 0.70 0.54 0.04 1.42 3.58 -0.41 -0.26 116.42 122.02 1qgh h ASP 101 Ca 0.22 -0.42 0.01 0.00 0.42 0.00 0.00 57.03 57.25 1qgh h ASP 101 Cb 0.01 -0.15 -0.01 0.00 1.72 0.00 0.00 39.33 40.90 1qgh h ASP 101 CO -0.05 0.84 -0.08 0.25 -2.88 0.00 0.00 179.24 177.32 1qgh h LEU 102 N 0.23 -0.23 -1.09 2.28 6.46 0.59 -0.82 115.31 122.73 1qgh h LEU 102 Ca 0.05 0.03 0.03 0.00 -0.12 0.00 0.00 57.88 57.88 1qgh h LEU 102 Cb 0.65 0.09 -0.05 0.00 -0.73 0.00 0.00 40.66 40.62 1qgh h LEU 102 CO 0.04 -0.13 0.62 0.58 -0.62 0.00 0.00 178.44 178.93 1qgh h VAL 103 N -0.17 1.17 -0.66 1.05 2.07 0.32 0.53 116.25 120.56 1qgh h VAL 103 Ca 0.02 -0.41 -0.08 0.00 0.82 0.00 0.00 66.70 67.05 1qgh h VAL 103 Cb 0.19 -0.13 -0.03 0.00 -1.52 0.00 0.00 31.29 29.80 1qgh h VAL 103 CO -0.06 0.22 0.09 1.23 0.02 0.00 0.00 177.57 179.07 1qgh h GLY 104 N 1.19 1.18 1.37 2.17 0.00 -0.34 0.61 103.07 109.25 1qgh h GLY 104 Ca 0.37 -0.80 -0.05 0.00 0.00 0.00 0.00 47.33 46.85 1qgh h GLY 104 CO -0.11 0.74 0.10 -0.84 0.00 0.00 0.00 176.54 176.43 1qgh h THR 105 N 1.01 1.22 -0.34 4.70 2.02 -0.04 -0.27 112.91 121.21 1qgh h THR 105 Ca 0.20 -0.82 -0.00 0.00 0.77 0.00 0.00 66.41 66.55 1qgh h THR 105 Cb 0.46 0.73 -0.02 0.00 -1.74 0.00 0.00 68.15 67.58 1qgh h THR 105 CO 0.02 0.30 0.21 -0.07 0.37 0.00 0.00 175.52 176.35 1qgh h LEU 106 N 0.75 0.40 -1.29 2.58 3.38 0.12 -1.02 115.31 120.24 1qgh h LEU 106 Ca 0.16 -0.04 -0.01 0.00 0.09 0.00 0.00 57.88 58.08 1qgh h LEU 106 Cb 0.31 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 40.93 1qgh h LEU 106 CO 0.00 0.32 0.30 -0.33 0.09 0.00 0.00 178.44 178.82 1qgh h GLU 107 N 0.45 0.79 -0.49 1.13 5.08 -0.26 0.10 114.58 121.38 1qgh h GLU 107 Ca 0.12 -0.08 -0.04 0.00 -1.00 0.00 0.00 59.36 58.36 1qgh h GLU 107 Cb -0.01 -0.16 -0.02 0.00 0.50 0.00 0.00 28.75 29.06 1qgh h GLU 107 CO -0.02 0.59 0.14 1.25 -1.00 0.00 0.00 179.01 179.96 1qgh h LEU 108 N 0.79 0.72 -0.61 1.33 6.46 -0.28 -1.18 115.31 122.55 1qgh h LEU 108 Ca 0.20 -0.22 -0.02 0.00 -0.12 0.00 0.00 57.88 57.73 1qgh h LEU 108 Cb 0.04 -0.19 -0.03 0.00 -0.73 0.00 0.00 40.66 39.75 1qgh h LEU 108 CO -0.03 0.75 0.32 -0.07 -0.62 0.00 0.00 178.44 178.79 1qgh h LEU 109 N 0.66 0.77 -0.09 2.25 3.38 -0.26 0.83 115.31 122.85 1qgh h LEU 109 Ca 0.16 -0.11 0.04 0.00 0.09 0.00 0.00 57.88 58.06 1qgh h LEU 109 Cb 0.30 -0.20 -0.05 0.00 0.09 0.00 0.00 40.66 40.80 1qgh h LEU 109 CO -0.00 0.66 -0.20 -0.09 0.09 0.00 0.00 178.44 178.89 1qgh h ARG 110 N 0.82 -0.27 -0.72 1.13 2.43 -0.54 0.37 114.38 117.60 1qgh h ARG 110 Ca 0.21 0.02 -0.05 0.00 -0.81 0.00 0.00 59.98 59.35 1qgh h ARG 110 Cb 0.07 0.06 -0.03 0.00 -0.42 0.00 0.00 29.97 29.65 1qgh h ARG 110 CO -0.03 -0.18 0.26 -0.44 -1.51 0.00 0.00 179.97 178.07 1qgh h ASP 111 N -0.28 1.02 -0.23 -3.80 3.32 -0.84 -0.16 116.42 115.45 1qgh h ASP 111 Ca 0.09 -0.19 -0.13 0.00 0.02 0.00 0.00 57.03 56.82 1qgh h ASP 111 Cb 0.40 -0.27 -0.01 0.00 0.22 0.00 0.00 39.33 39.67 1qgh h ASP 111 CO -0.25 0.94 -0.30 -0.33 -1.72 0.00 0.00 179.24 177.58 1qgh h GLU 112 N 1.05 0.74 -0.78 3.56 5.08 -0.21 -2.68 114.58 121.34 1qgh h GLU 112 Ca 0.24 -0.33 -0.00 0.00 -1.00 0.00 0.00 59.36 58.26 1qgh h GLU 112 Cb 0.26 -0.02 -0.04 0.00 0.50 0.00 0.00 28.75 29.45 1qgh h GLU 112 CO -0.01 0.94 0.47 1.88 -1.00 0.00 0.00 179.01 181.28 1qgh h TYR 113 N 0.63 1.02 -0.79 4.33 -1.99 0.32 -1.40 116.97 119.09 1qgh h TYR 113 Ca 0.07 -0.00 0.11 0.00 2.00 0.00 0.00 58.73 60.91 1qgh h TYR 113 Cb 0.82 -0.34 -0.08 0.00 2.00 0.00 0.00 36.73 39.13 1qgh h TYR 113 CO 0.04 0.69 0.41 -0.22 -0.00 0.00 0.00 178.16 179.08 1qgh h LYS 114 N 1.06 0.64 -0.20 4.88 1.63 -0.72 0.40 116.57 124.25 1qgh h LYS 114 Ca 0.28 -0.04 -0.00 0.00 -0.85 0.00 0.00 60.65 60.04 1qgh h LYS 114 Cb -0.04 -0.14 -0.01 0.00 -0.60 0.00 0.00 32.23 31.44 1qgh h LYS 114 CO -0.05 0.42 0.12 1.96 -3.45 0.00 0.00 179.45 178.45 1qgh h GLN 115 N 0.65 0.27 0.00 1.90 1.08 -1.05 -0.72 115.11 117.25 1qgh h GLN 115 Ca 0.40 -0.02 -0.03 0.00 -1.45 0.00 0.00 58.65 57.55 1qgh h GLN 115 Cb 0.47 -0.06 -0.00 0.00 -0.05 0.00 0.00 27.48 27.84 1qgh h GLN 115 CO -0.30 0.22 -0.12 0.78 -0.95 0.00 0.00 178.83 178.45 1qgh h GLY 116 N 0.25 0.00 0.91 3.46 0.00 -0.11 0.18 103.07 107.76 1qgh h GLY 116 Ca 0.07 0.00 -0.10 0.00 0.00 0.00 0.00 47.33 47.31 1qgh h GLY 116 CO -0.01 0.00 -0.20 -2.22 0.00 0.00 0.00 176.54 174.10 1qgh h ILE 117 N 0.00 1.30 0.13 2.60 2.04 0.12 -0.49 117.51 123.21 1qgh h ILE 117 Ca -0.00 -1.34 -0.01 0.00 1.00 0.00 0.00 64.86 64.51 1qgh h ILE 117 Cb 0.23 1.57 0.00 0.00 -0.74 0.00 0.00 36.82 37.89 1qgh h ILE 117 CO 0.02 0.42 -0.06 -0.33 0.00 0.00 0.00 178.15 178.20 1qgh h GLU 118 N 0.35 -0.16 -0.54 2.37 5.08 -0.63 -1.78 114.58 119.28 1qgh h GLU 118 Ca 0.05 0.01 0.09 0.00 -1.00 0.00 0.00 59.36 58.51 1qgh h GLU 118 Cb 0.75 0.04 -0.10 0.00 0.50 0.00 0.00 28.75 29.93 1qgh h GLU 118 CO 0.05 0.10 -0.40 1.25 -1.00 0.00 0.00 179.01 179.01 1qgh h LEU 119 N -0.42 -1.38 -0.87 1.33 5.85 -0.95 0.16 115.31 119.03 1qgh h LEU 119 Ca -0.02 0.23 -0.11 0.00 0.84 0.00 0.00 57.88 58.83 1qgh h LEU 119 Cb 0.34 0.64 -0.02 0.00 0.37 0.00 0.00 40.66 41.99 1qgh h LEU 119 CO 0.03 -0.33 -0.52 0.71 -0.34 0.00 0.00 178.44 177.98 1qgh h THR 120 N -0.23 1.26 0.78 1.05 1.35 -0.99 0.17 112.91 116.30 1qgh h THR 120 Ca 0.18 -1.85 -0.04 0.00 -0.55 0.00 0.00 66.41 64.16 1qgh h THR 120 Cb 0.56 2.03 0.01 0.00 -1.73 0.00 0.00 68.15 69.02 1qgh h THR 120 CO -0.66 0.51 -0.38 -0.78 -0.25 0.00 0.00 175.52 173.97 1qgh h ASP 121 N 0.00 -0.89 -0.75 5.36 3.58 -0.77 0.26 116.42 123.21 1qgh h ASP 121 Ca -0.01 0.03 0.13 0.00 0.42 0.00 0.00 57.03 57.61 1qgh h ASP 121 Cb 0.99 0.23 -0.09 0.00 1.72 0.00 0.00 39.33 42.18 1qgh h ASP 121 CO 0.07 -0.53 0.31 0.11 -2.88 0.00 0.00 179.24 176.31 1qgh h LYS 122 N -1.26 0.46 0.00 0.28 1.57 -0.59 0.34 116.57 117.37 1qgh h LYS 122 Ca -0.11 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.64 1qgh h LYS 122 Cb 0.81 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 33.02 1qgh h LYS 122 CO 0.18 0.30 0.00 0.39 -0.57 0.00 0.00 179.45 179.75 1qgh n GLU 123 N -4.98 0.03 -1.03 3.15 1.02 0.59 -4.94 120.64 114.49 1qgh n GLU 123 Ca 0.14 0.06 -0.01 0.00 -0.02 0.00 0.00 57.16 57.33 1qgh n GLU 123 Cb 0.39 -1.50 -0.00 0.00 -0.02 0.00 0.00 31.44 30.31 1qgh n GLU 123 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1qgh n GLY 124 N 1.08 0.47 3.40 0.62 0.00 0.11 -4.98 105.19 105.89 1qgh n GLY 124 Ca 0.07 -0.93 -0.45 0.00 0.00 0.00 0.00 46.02 44.70 1qgh n GLY 124 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1qgh s ASP 125 N -2.88 6.86 0.21 1.61 -1.08 -0.12 -4.84 116.67 116.43 1qgh s ASP 125 Ca 0.00 -2.65 -0.10 0.00 -0.52 0.00 0.00 52.55 49.28 1qgh s ASP 125 Cb 0.00 -2.32 0.17 0.00 -1.46 0.00 0.00 42.92 39.31 1qgh s ASP 125 CO 0.00 -0.75 1.89 0.44 0.52 0.00 0.00 175.17 177.27 1qgh h ASP 126 N 7.88 0.91 0.20 -0.34 3.32 -1.94 -1.63 116.42 124.82 1qgh h ASP 126 Ca 0.18 -0.03 -0.01 0.00 0.02 0.00 0.00 57.03 57.19 1qgh h ASP 126 Cb 0.98 -0.23 0.00 0.00 0.22 0.00 0.00 39.33 40.30 1qgh h ASP 126 CO 1.02 0.66 -0.10 0.58 -1.72 0.00 0.00 179.24 179.68 1qgh h VAL 127 N 1.07 0.83 -0.43 -1.35 2.07 -1.96 -0.97 116.25 115.52 1qgh h VAL 127 Ca 0.29 -0.14 -0.02 0.00 0.82 0.00 0.00 66.70 67.64 1qgh h VAL 127 Cb -0.12 0.92 -0.02 0.00 -1.52 0.00 0.00 31.29 30.55 1qgh h VAL 127 CO -0.06 0.03 0.18 0.74 0.02 0.00 0.00 177.57 178.48 1qgh h THR 128 N -0.34 1.16 -0.35 2.57 2.02 -1.92 -1.89 112.91 114.15 1qgh h THR 128 Ca -0.03 -0.48 0.04 0.00 0.77 0.00 0.00 66.41 66.70 1qgh h THR 128 Cb 0.26 0.65 -0.04 0.00 -1.74 0.00 0.00 68.15 67.28 1qgh h THR 128 CO 0.05 0.19 0.14 -1.13 0.37 0.00 0.00 175.52 175.13 1qgh h ASN 129 N 0.60 0.16 -0.57 4.18 -0.73 -0.99 -1.44 115.58 116.80 1qgh h ASN 129 Ca 0.15 0.03 -0.06 0.00 1.87 0.00 0.00 56.30 58.29 1qgh h ASN 129 Cb 0.11 0.01 -0.03 0.00 0.27 0.00 0.00 38.32 38.68 1qgh h ASN 129 CO -0.02 0.13 0.13 0.44 -0.37 0.00 0.00 177.43 177.74 1qgh h ASP 130 N 0.29 0.90 0.34 1.15 5.19 -0.45 -1.94 116.42 121.91 1qgh h ASP 130 Ca 0.16 -0.18 -0.01 0.00 -0.62 0.00 0.00 57.03 56.37 1qgh h ASP 130 Cb 0.12 -0.24 0.00 0.00 0.18 0.00 0.00 39.33 39.39 1qgh h ASP 130 CO -0.15 0.89 -0.18 0.24 -3.12 0.00 0.00 179.24 176.92 1qgh h MET 131 N 0.91 -0.47 -0.83 3.56 2.86 -0.64 -1.20 114.93 119.12 1qgh h MET 131 Ca 0.19 0.03 0.07 0.00 -2.06 0.00 0.00 59.70 57.93 1qgh h MET 131 Cb 0.36 0.11 -0.05 0.00 0.06 0.00 0.00 31.60 32.07 1qgh h MET 131 CO 0.00 -0.31 0.54 -0.07 1.06 0.00 0.00 176.91 178.13 1qgh h LEU 132 N -0.49 0.79 -0.72 1.22 4.07 -1.24 -1.26 115.31 117.68 1qgh h LEU 132 Ca -0.04 0.01 -0.08 0.00 0.08 0.00 0.00 57.88 57.85 1qgh h LEU 132 Cb 0.39 -0.16 -0.03 0.00 1.08 0.00 0.00 40.66 41.94 1qgh h LEU 132 CO 0.06 0.51 0.12 0.40 -1.08 0.00 0.00 178.44 178.44 1qgh h ILE 133 N 0.90 1.26 -0.65 1.22 2.04 -0.79 0.15 117.51 121.65 1qgh h ILE 133 Ca 0.36 -1.02 -0.08 0.00 1.00 0.00 0.00 64.86 65.12 1qgh h ILE 133 Cb 0.24 0.62 -0.03 0.00 -0.74 0.00 0.00 36.82 36.92 1qgh h ILE 133 CO -0.13 0.39 0.10 0.00 0.00 0.00 0.00 178.15 178.51 1qgh h ALA 134 N 1.09 0.87 -0.65 1.87 0.00 -0.52 -0.52 119.26 121.39 1qgh h ALA 134 Ca 0.21 -0.27 -0.06 0.00 0.00 0.00 0.00 54.91 54.79 1qgh h ALA 134 Cb 0.43 -0.25 -0.03 0.00 0.00 0.00 0.00 17.79 17.94 1qgh h ALA 134 CO 0.01 0.64 0.19 0.74 0.00 0.00 0.00 179.25 180.83 1qgh h PHE 135 N 1.00 1.07 -0.84 0.00 0.04 -0.87 -2.39 116.94 114.94 1qgh h PHE 135 Ca 0.20 -0.11 -0.03 0.00 2.80 0.00 0.00 57.97 60.82 1qgh h PHE 135 Cb 0.45 -0.31 -0.04 0.00 2.20 0.00 0.00 35.95 38.25 1qgh h PHE 135 CO 0.03 0.87 0.41 -0.22 -0.60 0.00 0.00 178.31 178.80 1qgh h LYS 136 N 0.95 1.21 -0.61 1.51 3.64 -0.22 -1.75 116.57 121.30 1qgh h LYS 136 Ca 0.21 -0.17 0.10 0.00 -1.27 0.00 0.00 60.65 59.51 1qgh h LYS 136 Cb 0.31 -0.22 -0.07 0.00 -0.41 0.00 0.00 32.23 31.84 1qgh h LYS 136 CO -0.00 0.93 0.23 0.00 -2.27 0.00 0.00 179.45 178.33 1qgh h ALA 137 N 1.25 0.79 -0.44 5.00 0.00 -0.60 0.04 119.26 125.30 1qgh h ALA 137 Ca 0.29 0.09 -0.10 0.00 0.00 0.00 0.00 54.91 55.19 1qgh h ALA 137 Cb 0.11 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.95 1qgh h ALA 137 CO -0.04 -0.19 -0.11 1.03 0.00 0.00 0.00 179.25 179.94 1qgh h SER 138 N 0.41 0.85 -0.89 0.00 0.87 -1.20 -2.82 113.55 110.77 1qgh h SER 138 Ca 0.31 -0.36 -0.02 0.00 -1.23 0.00 0.00 61.79 60.49 1qgh h SER 138 Cb 0.39 -0.23 -0.04 0.00 -0.44 0.00 0.00 62.40 62.08 1qgh h SER 138 CO -0.31 1.01 0.48 0.40 -0.53 0.00 0.00 176.83 177.88 1qgh h ILE 139 N 0.67 1.26 -0.80 2.23 2.04 -0.45 0.24 117.51 122.70 1qgh h ILE 139 Ca 0.11 -0.65 -0.00 0.00 1.00 0.00 0.00 64.86 65.32 1qgh h ILE 139 Cb 0.64 0.06 -0.04 0.00 -0.74 0.00 0.00 36.82 36.75 1qgh h ILE 139 CO 0.04 0.29 0.49 0.44 0.00 0.00 0.00 178.15 179.41 1qgh h ASP 140 N 1.25 0.96 -0.34 1.72 3.32 -0.89 0.44 116.42 122.88 1qgh h ASP 140 Ca 0.31 -0.06 -0.07 0.00 0.02 0.00 0.00 57.03 57.23 1qgh h ASP 140 Cb 0.04 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 39.33 1qgh h ASP 140 CO -0.05 0.74 -0.06 0.50 -1.72 0.00 0.00 179.24 178.65 1qgh h LYS 141 N 1.10 0.65 -0.47 3.56 3.64 -1.08 -1.04 116.57 122.93 1qgh h LYS 141 Ca 0.29 -0.24 -0.01 0.00 -1.27 0.00 0.00 60.65 59.42 1qgh h LYS 141 Cb -0.04 -0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 31.71 1qgh h LYS 141 CO -0.05 0.81 0.25 0.45 -2.27 0.00 0.00 179.45 178.63 1qgh h HIS 142 N 0.44 0.65 -0.76 1.91 3.86 -0.38 -1.30 115.15 119.59 1qgh h HIS 142 Ca 0.09 -0.02 0.10 0.00 -1.16 0.00 0.00 60.37 59.38 1qgh h HIS 142 Cb 0.56 -0.21 -0.08 0.00 1.06 0.00 0.00 27.41 28.75 1qgh h HIS 142 CO 0.05 0.50 0.39 0.82 0.86 0.00 0.00 177.93 180.55 1qgh h ILE 143 N 0.62 0.84 -0.13 2.45 2.04 0.12 0.12 117.51 123.58 1qgh h ILE 143 Ca 0.16 -0.22 0.02 0.00 1.00 0.00 0.00 64.86 65.82 1qgh h ILE 143 Cb 0.07 0.14 -0.02 0.00 -0.74 0.00 0.00 36.82 36.27 1qgh h ILE 143 CO -0.02 0.12 0.01 -0.25 0.00 0.00 0.00 178.15 178.01 1qgh h TRP 144 N 0.65 0.02 -0.52 1.37 7.01 -0.31 -1.55 115.95 122.62 1qgh h TRP 144 Ca 0.38 0.01 -0.03 0.00 2.11 0.00 0.00 58.89 61.36 1qgh h TRP 144 Cb 0.41 0.01 -0.02 0.00 -2.10 0.00 0.00 29.16 27.46 1qgh h TRP 144 CO -0.10 0.00 0.20 0.52 -2.79 0.00 0.00 178.44 176.28 1qgh h MET 145 N 0.06 0.77 -0.25 2.65 2.86 -0.52 -0.01 114.93 120.50 1qgh h MET 145 Ca 0.06 -0.14 -0.15 0.00 -2.06 0.00 0.00 59.70 57.40 1qgh h MET 145 Cb 0.06 -0.12 -0.01 0.00 0.06 0.00 0.00 31.60 31.58 1qgh h MET 145 CO -0.08 0.68 -0.47 0.74 1.06 0.00 0.00 176.91 178.84 1qgh h PHE 146 N 0.69 0.79 -0.80 -0.22 0.04 -0.68 -1.47 116.94 115.29 1qgh h PHE 146 Ca 0.17 -0.25 -0.03 0.00 2.80 0.00 0.00 57.97 60.66 1qgh h PHE 146 Cb 0.20 -0.16 -0.04 0.00 2.20 0.00 0.00 35.95 38.15 1qgh h PHE 146 CO 0.01 1.00 0.38 0.87 -0.60 0.00 0.00 178.31 179.96 1qgh h LYS 147 N 0.52 1.15 -0.61 1.51 1.57 -1.06 -1.18 116.57 118.46 1qgh h LYS 147 Ca 0.03 -0.17 -0.02 0.00 -1.87 0.00 0.00 60.65 58.62 1qgh h LYS 147 Cb 1.01 -0.20 -0.03 0.00 0.08 0.00 0.00 32.23 33.09 1qgh h LYS 147 CO 0.09 0.89 0.32 0.00 -0.57 0.00 0.00 179.45 180.19 1qgh h ALA 148 N 1.20 0.79 -0.64 3.86 0.00 -0.71 0.28 119.26 124.04 1qgh h ALA 148 Ca 0.27 -0.11 0.09 0.00 0.00 0.00 0.00 54.91 55.15 1qgh h ALA 148 Cb 0.13 -0.24 -0.07 0.00 0.00 0.00 0.00 17.79 17.61 1qgh h ALA 148 CO -0.03 0.32 0.29 0.35 0.00 0.00 0.00 179.25 180.18 1qgh h PHE 149 N 0.84 0.52 0.00 0.00 3.57 -0.88 0.59 116.94 121.58 1qgh h PHE 149 Ca 0.21 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.74 1qgh h PHE 149 Cb 0.07 -0.14 0.00 0.00 2.79 0.00 0.00 35.95 38.67 1qgh h PHE 149 CO -0.01 0.18 0.00 1.28 -2.23 0.00 0.00 178.31 177.54 1qgh n LEU 150 N -4.91 0.00 0.00 0.59 4.77 -0.48 -4.86 117.00 112.10 1qgh n LEU 150 Ca 0.09 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.07 1qgh n LEU 150 Cb 0.25 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.34 1qgh n LEU 150 CO 0.24 0.00 0.00 0.61 -1.33 0.00 0.00 177.39 176.91 1qgh n GLY 151 N 0.57 0.50 3.83 -0.72 0.00 0.20 -5.04 105.19 104.53 1qgh n GLY 151 Ca 0.15 -0.15 -0.22 0.00 0.00 0.00 0.00 46.02 45.80 1qgh n GLY 151 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1qgh s LYS 152 N -0.30 2.59 0.41 1.61 -0.14 0.88 -4.97 119.74 119.82 1qgh s LYS 152 Ca 0.00 -1.42 -0.12 0.00 -1.36 0.00 0.00 55.97 53.07 1qgh s LYS 152 Cb 0.00 -2.38 -0.07 0.00 -1.68 0.00 0.00 37.83 33.70 1qgh s LYS 152 CO 0.00 0.03 0.80 0.00 -0.76 0.00 0.00 175.35 175.43 1qgh s ALA 153 N -2.37 3.30 0.15 5.17 0.00 -1.26 -3.38 121.76 123.36 1qgh s ALA 153 Ca 0.42 -0.10 -0.18 0.00 0.00 0.00 0.00 51.96 52.10 1qgh s ALA 153 Cb -0.04 -2.78 0.04 0.00 0.00 0.00 0.00 23.12 20.33 1qgh s ALA 153 CO 0.26 0.00 1.72 -1.35 0.00 0.00 0.00 175.76 176.38 1qgh h PRO 154 N 1.34 0.10 -0.02 0.00 0.11 -1.88 -2.54 132.00 129.11 1qgh h PRO 154 Ca -0.47 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.63 1qgh h PRO 154 Cb 1.19 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.27 1qgh h PRO 154 CO 0.64 0.07 -0.15 1.28 -0.21 0.00 0.00 178.00 179.63 1qgh n LEU 155 N -5.15 2.07 0.00 2.35 4.77 -1.26 -4.86 117.00 114.92 1qgh n LEU 155 Ca 0.00 -0.69 0.13 0.00 -0.03 0.00 0.00 56.01 55.42 1qgh n LEU 155 Cb 0.15 -0.02 0.80 0.00 -2.33 0.00 0.00 43.42 42.02 1qgh n LEU 155 CO 0.24 0.36 0.97 1.21 -1.33 0.00 0.00 177.39 178.83