#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 0.10 0.16 4.52 -4.77 -1.26 -5.04 116.67 110.37 1qgh s ASP 8 Ca 0.00 -0.68 -0.22 0.00 -3.30 0.00 0.00 52.55 48.35 1qgh s ASP 8 Cb 0.00 0.36 0.05 0.00 -1.09 0.00 0.00 42.92 42.24 1qgh s ASP 8 CO 0.00 -0.76 1.62 0.74 0.70 0.00 0.00 175.17 177.47 1qgh h THR 9 N 2.71 0.32 -0.71 2.11 2.02 -1.98 0.20 112.91 117.57 1qgh h THR 9 Ca -0.34 0.00 0.13 0.00 0.77 0.00 0.00 66.41 66.98 1qgh h THR 9 Cb 1.21 0.32 -0.09 0.00 -1.74 0.00 0.00 68.15 67.84 1qgh h THR 9 CO 0.55 0.00 0.25 0.11 0.37 0.00 0.00 175.52 176.80 1qgh h LYS 10 N -0.24 0.38 -0.32 6.66 1.57 -1.97 0.62 116.57 123.26 1qgh h LYS 10 Ca 0.16 -0.02 -0.12 0.00 -1.87 0.00 0.00 60.65 58.80 1qgh h LYS 10 Cb 0.50 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 32.71 1qgh h LYS 10 CO -0.46 0.25 -0.28 0.93 -0.57 0.00 0.00 179.45 179.32 1qgh h GLU 11 N 0.39 0.67 0.50 3.15 3.07 -1.54 -1.33 114.58 119.50 1qgh h GLU 11 Ca 0.39 -0.28 -0.02 0.00 -0.50 0.00 0.00 59.36 58.94 1qgh h GLU 11 Cb 0.58 -0.02 0.00 0.00 -0.84 0.00 0.00 28.75 28.47 1qgh h GLU 11 CO -0.41 0.87 -0.24 0.35 -1.40 0.00 0.00 179.01 178.18 1qgh h PHE 12 N 0.57 -0.63 -0.41 4.33 3.57 0.17 -0.74 116.94 123.80 1qgh h PHE 12 Ca 0.07 -0.01 0.09 0.00 3.53 0.00 0.00 57.97 61.64 1qgh h PHE 12 Cb 0.77 0.21 -0.09 0.00 2.79 0.00 0.00 35.95 39.63 1qgh h PHE 12 CO 0.03 -0.35 -0.16 -0.07 -2.23 0.00 0.00 178.31 175.53 1qgh h LEU 13 N -0.75 -0.56 -1.27 0.59 4.07 0.21 0.12 115.31 117.71 1qgh h LEU 13 Ca -0.07 0.14 -0.08 0.00 0.08 0.00 0.00 57.88 57.96 1qgh h LEU 13 Cb 0.55 0.32 -0.01 0.00 1.08 0.00 0.00 40.66 42.61 1qgh h LEU 13 CO 0.11 -0.20 -0.36 -1.13 -1.08 0.00 0.00 178.44 175.79 1qgh h ASN 14 N -0.08 0.00 -0.32 -0.43 -1.24 -1.14 0.22 115.58 112.60 1qgh h ASN 14 Ca 0.20 0.00 -0.06 0.00 0.71 0.00 0.00 56.30 57.16 1qgh h ASN 14 Cb 0.39 0.00 -0.02 0.00 0.73 0.00 0.00 38.32 39.42 1qgh h ASN 14 CO -0.47 0.36 0.02 -0.74 -1.29 0.00 0.00 177.43 175.32 1qgh h HIS 15 N 0.00 0.67 -0.17 0.67 2.76 0.54 -2.31 115.15 117.31 1qgh h HIS 15 Ca -0.00 -0.07 -0.12 0.00 -2.20 0.00 0.00 60.37 57.97 1qgh h HIS 15 Cb 0.66 -0.19 -0.01 0.00 1.55 0.00 0.00 27.41 29.41 1qgh h HIS 15 CO 0.00 0.63 -0.41 1.96 -1.30 0.00 0.00 177.93 178.81 1qgh h GLN 16 N 0.62 0.39 -0.81 5.26 1.08 0.23 -0.75 115.11 121.14 1qgh h GLN 16 Ca 0.13 -0.19 0.06 0.00 -1.45 0.00 0.00 58.65 57.20 1qgh h GLN 16 Cb 0.35 0.00 -0.06 0.00 -0.05 0.00 0.00 27.48 27.72 1qgh h GLN 16 CO 0.01 0.74 0.49 0.28 -0.95 0.00 0.00 178.83 179.40 1qgh h VAL 17 N 0.32 1.02 -0.07 -0.54 2.07 -0.75 0.55 116.25 118.86 1qgh h VAL 17 Ca 0.03 -0.31 -0.01 0.00 0.82 0.00 0.00 66.70 67.23 1qgh h VAL 17 Cb 0.87 0.05 -0.00 0.00 -1.52 0.00 0.00 31.29 30.68 1qgh h VAL 17 CO 0.07 0.16 0.01 0.00 0.02 0.00 0.00 177.57 177.83 1qgh h ALA 18 N 1.39 0.09 -0.18 1.67 0.00 -0.99 -1.61 119.26 119.62 1qgh h ALA 18 Ca 0.35 -0.15 0.02 0.00 0.00 0.00 0.00 54.91 55.13 1qgh h ALA 18 Cb 0.17 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 1qgh h ALA 18 CO -0.17 -0.25 0.07 -0.91 0.00 0.00 0.00 179.25 177.98 1qgh h ASN 19 N -0.14 0.09 -0.75 0.00 2.35 -0.28 -2.71 115.58 114.14 1qgh h ASN 19 Ca 0.02 0.02 0.07 0.00 -0.55 0.00 0.00 56.30 55.85 1qgh h ASN 19 Cb 0.30 0.00 -0.06 0.00 0.05 0.00 0.00 38.32 38.61 1qgh h ASN 19 CO 0.00 0.08 0.44 -0.07 -1.65 0.00 0.00 177.43 176.22 1qgh h LEU 20 N 0.16 0.66 -1.46 1.61 4.07 0.15 0.15 115.31 120.64 1qgh h LEU 20 Ca 0.08 0.03 -0.03 0.00 0.08 0.00 0.00 57.88 58.04 1qgh h LEU 20 Cb 0.04 -0.10 -0.02 0.00 1.08 0.00 0.00 40.66 41.66 1qgh h LEU 20 CO -0.07 0.41 0.07 0.78 -1.08 0.00 0.00 178.44 178.55 1qgh h ASN 21 N 0.79 0.38 -0.03 -0.43 2.35 -1.02 -0.62 115.58 117.00 1qgh h ASN 21 Ca 0.34 -0.04 -0.16 0.00 -0.55 0.00 0.00 56.30 55.88 1qgh h ASN 21 Cb 0.21 -0.10 0.01 0.00 0.05 0.00 0.00 38.32 38.50 1qgh h ASN 21 CO -0.19 0.39 -0.62 0.58 -1.65 0.00 0.00 177.43 175.95 1qgh h VAL 22 N 0.42 1.40 -0.69 2.81 2.07 -0.87 -3.07 116.25 118.31 1qgh h VAL 22 Ca 0.10 -2.03 0.05 0.00 0.82 0.00 0.00 66.70 65.64 1qgh h VAL 22 Cb 0.17 2.47 -0.05 0.00 -1.52 0.00 0.00 31.29 32.36 1qgh h VAL 22 CO -0.00 0.60 0.40 0.15 0.02 0.00 0.00 177.57 178.74 1qgh h PHE 23 N 0.00 0.74 -0.77 1.57 3.57 -0.30 -0.81 116.94 120.94 1qgh h PHE 23 Ca -0.07 0.02 -0.02 0.00 3.53 0.00 0.00 57.97 61.43 1qgh h PHE 23 Cb 1.31 -0.23 -0.04 0.00 2.79 0.00 0.00 35.95 39.78 1qgh h PHE 23 CO 0.13 0.38 0.39 0.00 -2.23 0.00 0.00 178.31 176.98 1qgh h THR 24 N 0.76 1.24 -0.03 4.41 1.03 -1.18 0.13 112.91 119.26 1qgh h THR 24 Ca 0.30 -0.64 -0.13 0.00 -0.01 0.00 0.00 66.41 65.93 1qgh h THR 24 Cb 0.14 0.23 -0.01 0.00 -1.07 0.00 0.00 68.15 67.43 1qgh h THR 24 CO -0.16 0.28 -0.58 0.58 -0.01 0.00 0.00 175.52 175.63 1qgh h VAL 25 N 1.09 1.40 -0.58 0.00 2.07 -1.26 -2.27 116.25 116.70 1qgh h VAL 25 Ca 0.27 -1.96 -0.08 0.00 0.82 0.00 0.00 66.70 65.75 1qgh h VAL 25 Cb 0.08 2.02 -0.02 0.00 -1.52 0.00 0.00 31.29 31.85 1qgh h VAL 25 CO -0.04 0.57 0.05 0.50 0.02 0.00 0.00 177.57 178.67 1qgh h LYS 26 N 0.08 0.98 -0.89 1.57 3.64 0.45 -0.37 116.57 122.04 1qgh h LYS 26 Ca -0.00 -0.29 0.06 0.00 -1.27 0.00 0.00 60.65 59.15 1qgh h LYS 26 Cb 1.05 -0.10 -0.06 0.00 -0.41 0.00 0.00 32.23 32.70 1qgh h LYS 26 CO 0.08 0.96 0.55 0.82 -2.27 0.00 0.00 179.45 179.59 1qgh h ILE 27 N 0.88 1.04 -0.21 2.00 2.04 -0.57 -0.05 117.51 122.65 1qgh h ILE 27 Ca 0.17 -0.34 -0.10 0.00 1.00 0.00 0.00 64.86 65.58 1qgh h ILE 27 Cb 0.48 -0.05 -0.01 0.00 -0.74 0.00 0.00 36.82 36.50 1qgh h ILE 27 CO 0.02 0.18 -0.31 0.45 0.00 0.00 0.00 178.15 178.49 1qgh h HIS 28 N 1.00 0.47 -0.07 1.37 3.86 -0.75 -1.43 115.15 119.61 1qgh h HIS 28 Ca 0.39 -0.11 0.00 0.00 -1.16 0.00 0.00 60.37 59.49 1qgh h HIS 28 Cb 0.18 -0.11 -0.00 0.00 1.06 0.00 0.00 27.41 28.54 1qgh h HIS 28 CO -0.03 0.68 0.04 0.37 0.86 0.00 0.00 177.93 179.86 1qgh h GLN 29 N 0.36 0.08 -0.21 2.45 4.15 0.60 0.08 115.11 122.63 1qgh h GLN 29 Ca 0.05 -0.01 0.02 0.00 0.77 0.00 0.00 58.65 59.48 1qgh h GLN 29 Cb 0.73 -0.02 -0.02 0.00 0.21 0.00 0.00 27.48 28.38 1qgh h GLN 29 CO 0.06 0.06 0.08 0.82 -1.93 0.00 0.00 178.83 177.92 1qgh h ILE 30 N 0.09 0.97 -0.43 2.39 2.04 -0.91 -0.16 117.51 121.50 1qgh h ILE 30 Ca 0.02 -0.07 0.06 0.00 1.00 0.00 0.00 64.86 65.87 1qgh h ILE 30 Cb -0.01 0.76 -0.02 0.00 -0.74 0.00 0.00 36.82 36.81 1qgh h ILE 30 CO -0.01 0.03 0.29 -0.74 0.00 0.00 0.00 178.15 177.73 1qgh h HIS 31 N 0.19 0.35 0.12 1.37 2.76 -0.96 0.40 115.15 119.39 1qgh h HIS 31 Ca 0.09 0.01 -0.27 0.00 -2.20 0.00 0.00 60.37 57.99 1qgh h HIS 31 Cb 0.04 -0.12 -0.00 0.00 1.55 0.00 0.00 27.41 28.88 1qgh h HIS 31 CO -0.11 0.19 -1.38 -1.49 -1.30 0.00 0.00 177.93 173.84 1qgh h TRP 32 N 0.35 0.47 0.00 5.26 6.55 -0.37 -3.39 115.95 124.82 1qgh h TRP 32 Ca 0.19 -0.34 0.00 0.00 0.95 0.00 0.00 58.89 59.68 1qgh h TRP 32 Cb 0.29 -0.02 0.00 0.00 -0.86 0.00 0.00 29.16 28.57 1qgh h TRP 32 CO -0.00 1.54 -0.77 0.66 -1.05 0.00 0.00 178.44 178.82 1qgh n TYR 33 N -3.92 0.36 -1.71 0.49 4.01 -0.13 -4.95 117.16 111.31 1qgh n TYR 33 Ca -0.24 0.10 -0.37 0.00 -0.16 0.00 0.00 57.90 57.23 1qgh n TYR 33 Cb 0.91 -0.51 0.07 0.00 -0.31 0.00 0.00 39.34 39.49 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 -1.96 1.13 -3.74 -0.72 0.00 0.11 -4.99 117.12 106.95 1qgh n MET 34 Ca 0.03 0.44 -0.10 0.00 0.00 0.00 0.00 57.70 58.07 1qgh n MET 34 Cb 0.42 -2.49 -0.06 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 -3.25 0.91 0.00 3.17 0.52 -1.26 -5.00 118.95 114.03 1qgh s ARG 35 Ca 0.81 -0.69 0.00 0.00 -0.52 0.00 0.00 55.73 55.34 1qgh s ARG 35 Cb -0.39 0.39 0.00 0.00 0.52 0.00 0.00 34.95 35.47 1qgh s ARG 35 CO 0.42 -0.31 0.00 0.41 0.02 0.00 0.00 175.30 175.83 1qgh n GLY 36 N 0.14 2.39 0.32 -3.53 0.00 -1.26 -4.49 105.19 98.77 1qgh n GLY 36 Ca -0.17 -2.13 0.18 0.00 0.00 0.00 0.00 46.02 43.90 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 -0.43 1.61 3.86 -2.06 0.52 115.15 118.64 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 -3.51 2.62 -0.19 2.45 4.13 -1.26 -4.57 115.26 114.92 1qgh n ASN 38 Ca -0.02 -1.95 -0.13 0.00 1.68 0.00 0.00 54.58 54.16 1qgh n ASN 38 Cb 0.16 -0.29 -0.10 0.00 -1.54 0.00 0.00 39.78 38.02 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 3.02 -1.74 -0.64 3.10 3.57 -1.19 -0.47 116.94 122.59 1qgh h PHE 39 Ca 0.00 0.09 0.06 0.00 3.53 0.00 0.00 57.97 61.65 1qgh h PHE 39 Cb 0.68 0.83 -0.05 0.00 2.79 0.00 0.00 35.95 40.20 1qgh h PHE 39 CO 0.29 -0.47 0.36 0.74 -2.23 0.00 0.00 178.31 176.99 1qgh h PHE 40 N -0.32 0.65 -0.12 0.41 0.04 -1.83 0.33 116.94 116.10 1qgh h PHE 40 Ca 0.09 0.02 -0.03 0.00 2.80 0.00 0.00 57.97 60.85 1qgh h PHE 40 Cb 0.56 -0.20 -0.00 0.00 2.20 0.00 0.00 35.95 38.51 1qgh h PHE 40 CO -0.78 0.32 -0.06 0.00 -0.60 0.00 0.00 178.31 177.18 1qgh h THR 41 N 0.66 1.32 -0.18 -1.55 1.03 -1.81 -2.81 112.91 109.58 1qgh h THR 41 Ca 0.29 -1.09 -0.14 0.00 -0.01 0.00 0.00 66.41 65.45 1qgh h THR 41 Cb 0.17 1.80 -0.01 0.00 -1.07 0.00 0.00 68.15 69.04 1qgh h THR 41 CO -0.18 0.31 -0.49 -0.07 -0.01 0.00 0.00 175.52 175.09 1qgh h LEU 42 N -0.11 0.51 -0.55 0.00 4.07 -0.98 -1.51 115.31 116.73 1qgh h LEU 42 Ca 0.03 -0.25 0.06 0.00 0.08 0.00 0.00 57.88 57.80 1qgh h LEU 42 Cb 0.52 -0.14 -0.05 0.00 1.08 0.00 0.00 40.66 42.06 1qgh h LEU 42 CO 0.02 0.91 0.26 -0.74 -1.08 0.00 0.00 178.44 177.81 1qgh h HIS 43 N 0.37 0.46 -0.02 1.13 2.76 -0.31 0.21 115.15 119.75 1qgh h HIS 43 Ca 0.02 0.02 -0.17 0.00 -2.20 0.00 0.00 60.37 58.04 1qgh h HIS 43 Cb 0.99 -0.13 -0.01 0.00 1.55 0.00 0.00 27.41 29.81 1qgh h HIS 43 CO 0.03 0.19 -0.75 0.93 -1.30 0.00 0.00 177.93 177.04 1qgh h GLU 44 N 0.48 0.14 -0.77 5.26 5.08 -1.32 -2.99 114.58 120.46 1qgh h GLU 44 Ca 0.26 -0.13 -0.05 0.00 -1.00 0.00 0.00 59.36 58.43 1qgh h GLU 44 Cb 0.22 0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.46 1qgh h GLU 44 CO -0.21 0.83 0.27 -0.22 -1.00 0.00 0.00 179.01 178.68 1qgh h LYS 45 N 0.09 1.18 -0.74 2.33 1.63 -0.17 -1.31 116.57 119.59 1qgh h LYS 45 Ca -0.02 -0.24 -0.03 0.00 -0.85 0.00 0.00 60.65 59.51 1qgh h LYS 45 Cb 1.32 -0.18 -0.03 0.00 -0.60 0.00 0.00 32.23 32.74 1qgh h LYS 45 CO 0.11 0.98 0.32 0.52 -3.45 0.00 0.00 179.45 177.94 1qgh h MET 46 N 1.14 1.07 -0.77 1.90 2.86 -0.53 -1.01 114.93 119.60 1qgh h MET 46 Ca 0.25 -0.17 0.07 0.00 -2.06 0.00 0.00 59.70 57.80 1qgh h MET 46 Cb 0.27 -0.19 -0.05 0.00 0.06 0.00 0.00 31.60 31.70 1qgh h MET 46 CO -0.01 0.85 0.50 -0.44 1.06 0.00 0.00 176.91 178.87 1qgh h ASP 47 N 1.05 0.69 -0.31 1.22 3.32 -1.12 0.36 116.42 121.64 1qgh h ASP 47 Ca 0.25 0.01 -0.17 0.00 0.02 0.00 0.00 57.03 57.13 1qgh h ASP 47 Cb 0.15 -0.14 -0.00 0.00 0.22 0.00 0.00 39.33 39.56 1qgh h ASP 47 CO -0.03 0.44 -0.49 0.44 -1.72 0.00 0.00 179.24 177.88 1qgh h ASP 48 N 0.79 0.96 -0.51 6.45 3.32 -0.57 -2.29 116.42 124.57 1qgh h ASP 48 Ca 0.34 -0.52 -0.08 0.00 0.02 0.00 0.00 57.03 56.79 1qgh h ASP 48 Cb 0.30 -0.27 -0.02 0.00 0.22 0.00 0.00 39.33 39.55 1qgh h ASP 48 CO -0.12 1.29 0.02 -0.07 -1.72 0.00 0.00 179.24 178.65 1qgh h LEU 49 N 0.66 0.90 -0.29 1.55 4.07 0.00 -0.55 115.31 121.65 1qgh h LEU 49 Ca 0.03 -0.23 0.01 0.00 0.08 0.00 0.00 57.88 57.77 1qgh h LEU 49 Cb 1.10 -0.24 -0.02 0.00 1.08 0.00 0.00 40.66 42.58 1qgh h LEU 49 CO 0.11 0.94 0.17 0.22 -1.08 0.00 0.00 178.44 178.81 1qgh h TYR 50 N 0.86 0.32 -0.28 1.13 5.03 -0.09 0.41 116.97 124.35 1qgh h TYR 50 Ca 0.17 0.01 -0.12 0.00 2.58 0.00 0.00 58.73 61.37 1qgh h TYR 50 Cb 0.48 -0.10 -0.00 0.00 1.55 0.00 0.00 36.73 38.65 1qgh h TYR 50 CO 0.03 0.19 -0.29 0.77 -1.32 0.00 0.00 178.16 177.54 1qgh h SER 51 N 0.36 0.74 0.16 -2.11 0.02 -1.15 -0.80 113.55 110.77 1qgh h SER 51 Ca 0.11 -0.47 -0.00 0.00 -0.84 0.00 0.00 61.79 60.59 1qgh h SER 51 Cb -0.00 -0.21 -0.01 0.00 0.14 0.00 0.00 62.40 62.32 1qgh h SER 51 CO -0.05 1.07 -0.13 -0.08 -1.14 0.00 0.00 176.83 176.50 1qgh h GLU 52 N 0.44 -0.29 -0.00 3.45 4.81 -0.83 -0.06 114.58 122.09 1qgh h GLU 52 Ca 0.04 0.02 -0.06 0.00 -0.13 0.00 0.00 59.36 59.24 1qgh h GLU 52 Cb 0.86 0.07 -0.01 0.00 0.63 0.00 0.00 28.75 30.30 1qgh h GLU 52 CO 0.07 -0.19 -0.26 0.74 -0.73 0.00 0.00 179.01 178.63 1qgh h PHE 53 N -0.30 0.00 -0.26 0.92 -1.00 -0.90 0.78 116.94 116.18 1qgh h PHE 53 Ca -0.01 -0.00 -0.05 0.00 2.81 0.00 0.00 57.97 60.72 1qgh h PHE 53 Cb 0.27 -0.00 -0.02 0.00 3.61 0.00 0.00 35.95 39.81 1qgh h PHE 53 CO -0.11 0.27 -0.07 0.78 -1.61 0.00 0.00 178.31 177.57 1qgh h GLY 54 N 0.80 0.45 1.48 -1.45 0.00 -0.73 0.17 103.07 103.78 1qgh h GLY 54 Ca -0.00 -0.28 -0.24 0.00 0.00 0.00 0.00 47.33 46.81 1qgh h GLY 54 CO 0.03 0.26 -1.00 0.83 0.00 0.00 0.00 176.54 176.66 1qgh h GLU 55 N 0.40 0.46 -0.72 4.80 5.08 0.10 -2.27 114.58 122.44 1qgh h GLU 55 Ca 0.08 -0.52 -0.04 0.00 -1.00 0.00 0.00 59.36 57.88 1qgh h GLU 55 Cb 0.38 0.15 -0.03 0.00 0.50 0.00 0.00 28.75 29.75 1qgh h GLU 55 CO 0.02 1.17 0.28 1.96 -1.00 0.00 0.00 179.01 181.44 1qgh h GLN 56 N 0.25 1.06 0.17 2.33 4.20 0.28 -1.62 115.11 121.77 1qgh h GLN 56 Ca -0.10 -0.18 -0.01 0.00 0.06 0.00 0.00 58.65 58.42 1qgh h GLN 56 Cb 1.65 -0.18 0.00 0.00 0.30 0.00 0.00 27.48 29.25 1qgh h GLN 56 CO 0.18 0.87 -0.08 1.98 -0.67 0.00 0.00 178.83 181.10 1qgh h MET 57 N 1.04 -0.22 -0.94 1.46 4.05 -0.61 0.28 114.93 119.99 1qgh h MET 57 Ca 0.24 0.01 0.02 0.00 -0.28 0.00 0.00 59.70 59.69 1qgh h MET 57 Cb 0.20 0.05 -0.05 0.00 -0.80 0.00 0.00 31.60 31.00 1qgh h MET 57 CO -0.02 -0.10 0.62 0.22 0.23 0.00 0.00 176.91 177.86 1qgh h ASP 58 N -0.28 1.06 -0.36 1.39 3.58 -1.13 -1.55 116.42 119.12 1qgh h ASP 58 Ca -0.02 -0.02 -0.14 0.00 0.42 0.00 0.00 57.03 57.26 1qgh h ASP 58 Cb 0.22 -0.26 -0.01 0.00 1.72 0.00 0.00 39.33 41.00 1qgh h ASP 58 CO 0.04 0.75 -0.32 -0.33 -2.88 0.00 0.00 179.24 176.49 1qgh h GLU 59 N 1.24 0.89 -0.07 0.28 5.08 -0.84 0.91 114.58 122.07 1qgh h GLU 59 Ca 0.36 -0.43 -0.00 0.00 -1.00 0.00 0.00 59.36 58.28 1qgh h GLU 59 Cb -0.09 -0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.16 1qgh h GLU 59 CO -0.09 1.08 0.03 0.28 -1.00 0.00 0.00 179.01 179.31 1qgh h VAL 60 N 0.75 1.15 -0.40 3.13 2.07 0.14 -0.42 116.25 122.66 1qgh h VAL 60 Ca 0.08 -0.44 0.06 0.00 0.82 0.00 0.00 66.70 67.21 1qgh h VAL 60 Cb 0.90 1.30 -0.05 0.00 -1.52 0.00 0.00 31.29 31.92 1qgh h VAL 60 CO 0.08 0.13 0.12 0.00 0.02 0.00 0.00 177.57 177.91 1qgh h ALA 61 N 0.86 0.46 0.00 1.67 0.00 -1.18 0.12 119.26 121.19 1qgh h ALA 61 Ca 0.02 0.06 -0.07 0.00 0.00 0.00 0.00 54.91 54.93 1qgh h ALA 61 Cb 0.17 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 1qgh h ALA 61 CO -0.00 -0.28 -0.34 0.93 0.00 0.00 0.00 179.25 179.56 1qgh h GLU 62 N 0.26 0.00 -0.16 0.00 5.08 -0.64 -1.08 114.58 118.04 1qgh h GLU 62 Ca 0.19 0.00 -0.18 0.00 -1.00 0.00 0.00 59.36 58.37 1qgh h GLU 62 Cb 0.20 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.45 1qgh h GLU 62 CO -0.22 0.34 -0.63 -0.09 -1.00 0.00 0.00 179.01 177.41 1qgh h ARG 63 N 0.00 0.59 0.01 2.33 9.65 0.21 -0.05 114.38 127.12 1qgh h ARG 63 Ca -0.00 -0.42 -0.00 0.00 -1.10 0.00 0.00 59.98 58.46 1qgh h ARG 63 Cb 0.68 0.07 0.00 0.00 -1.39 0.00 0.00 29.97 29.33 1qgh h ARG 63 CO 0.04 1.04 -0.00 1.25 2.80 0.00 0.00 179.97 185.09 1qgh h LEU 64 N 0.43 -0.01 -0.69 3.80 5.85 -0.07 -1.91 115.31 122.72 1qgh h LEU 64 Ca -0.01 -0.06 0.06 0.00 0.84 0.00 0.00 57.88 58.71 1qgh h LEU 64 Cb 1.20 0.00 -0.06 0.00 0.37 0.00 0.00 40.66 42.18 1qgh h LEU 64 CO 0.12 0.05 0.39 0.25 -0.34 0.00 0.00 178.44 178.92 1qgh h LEU 65 N -0.08 0.58 -1.81 2.25 5.85 -1.07 0.21 115.31 121.25 1qgh h LEU 65 Ca -0.00 0.03 -0.02 0.00 0.84 0.00 0.00 57.88 58.72 1qgh h LEU 65 Cb 0.07 -0.09 -0.00 0.00 0.37 0.00 0.00 40.66 41.01 1qgh h LEU 65 CO 0.00 0.38 -0.11 0.00 -0.34 0.00 0.00 178.44 178.37 1qgh h ALA 66 N 1.35 1.17 -0.63 1.25 0.00 -0.50 -1.06 119.26 120.84 1qgh h ALA 66 Ca 0.31 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 55.12 1qgh h ALA 66 Cb 0.18 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.96 1qgh h ALA 66 CO -0.18 0.14 0.00 0.44 0.00 0.00 0.00 179.25 179.65 1qgh n ILE 67 N -3.46 1.69 -0.33 0.00 -5.35 -0.51 -4.91 119.36 106.49 1qgh n ILE 67 Ca -0.01 -1.11 0.00 0.00 -0.27 0.00 0.00 62.75 61.36 1qgh n ILE 67 Cb 0.27 0.13 0.00 0.00 -1.74 0.00 0.00 39.64 38.30 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 1.16 0.82 2.40 3.28 0.00 -0.40 -5.07 105.19 107.38 1qgh n GLY 68 Ca 0.25 -0.14 -0.14 0.00 0.00 0.00 0.00 46.02 45.99 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 -2.33 0.84 2.57 -0.02 0.00 0.64 -4.97 105.19 101.91 1qgh n GLY 69 Ca 0.00 -2.02 -0.28 0.00 0.00 0.00 0.00 46.02 43.72 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 -3.48 3.25 0.61 1.61 0.01 -1.26 -4.17 113.70 110.27 1qgh s SER 70 Ca 0.40 -1.17 -0.18 0.00 1.31 0.00 0.00 55.95 56.32 1qgh s SER 70 Cb -0.02 -0.27 -0.03 0.00 0.21 0.00 0.00 66.02 65.91 1qgh s SER 70 CO 0.27 -0.43 1.23 -2.16 0.41 0.00 0.00 173.24 172.56 1qgh s PRO 71 N 2.13 2.83 0.71 12.44 0.04 -1.26 -4.96 135.00 146.92 1qgh s PRO 71 Ca 0.08 1.88 -0.15 0.00 0.04 0.00 0.00 61.00 62.85 1qgh s PRO 71 Cb -0.16 -1.90 0.03 0.00 0.04 0.00 0.00 34.50 32.50 1qgh s PRO 71 CO -0.33 -1.33 1.15 -0.06 0.04 0.00 0.00 177.00 176.47 1qgh s PHE 72 N -1.57 2.33 -0.32 0.56 0.08 -1.26 -4.96 117.98 112.83 1qgh s PHE 72 Ca 0.78 1.59 0.15 0.00 0.12 0.00 0.00 56.93 59.57 1qgh s PHE 72 Cb -0.32 -3.30 0.43 0.00 -0.57 0.00 0.00 43.02 39.27 1qgh s PHE 72 CO 0.35 -2.13 1.42 -1.13 -0.10 0.00 0.00 175.22 173.63 1qgh n SER 73 N -2.69 -0.72 -3.69 1.36 3.41 -1.26 -4.98 113.62 105.06 1qgh n SER 73 Ca 0.12 -2.20 -0.14 0.00 -0.26 0.00 0.00 58.87 56.39 1qgh n SER 73 Cb 0.51 0.41 -0.07 0.00 -0.26 0.00 0.00 64.21 64.80 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 -0.86 0.05 0.27 6.66 -4.23 -1.26 -5.04 115.64 111.23 1qgh s THR 74 Ca 0.14 -0.39 -0.04 0.00 -1.18 0.00 0.00 61.69 60.22 1qgh s THR 74 Cb 0.42 -0.80 0.26 0.00 1.34 0.00 0.00 72.50 73.72 1qgh s THR 74 CO -0.10 -0.21 1.93 -0.07 -0.54 0.00 0.00 174.62 175.62 1qgh h LEU 75 N 3.42 1.08 -0.38 4.79 4.07 -1.98 -0.74 115.31 125.56 1qgh h LEU 75 Ca -0.30 -0.02 0.06 0.00 0.08 0.00 0.00 57.88 57.71 1qgh h LEU 75 Cb 1.18 -0.26 -0.05 0.00 1.08 0.00 0.00 40.66 42.61 1qgh h LEU 75 CO 0.41 0.76 0.06 0.50 -1.08 0.00 0.00 178.44 179.09 1qgh h LYS 76 N 1.27 0.17 -0.80 1.13 3.64 -1.99 0.28 116.57 120.27 1qgh h LYS 76 Ca 0.37 -0.01 -0.02 0.00 -1.27 0.00 0.00 60.65 59.72 1qgh h LYS 76 Cb -0.07 -0.04 -0.04 0.00 -0.41 0.00 0.00 32.23 31.68 1qgh h LYS 76 CO -0.10 0.11 0.42 0.93 -2.27 0.00 0.00 179.45 178.54 1qgh h GLU 77 N 0.18 1.12 -0.03 1.90 5.08 -1.79 -0.14 114.58 120.91 1qgh h GLU 77 Ca 0.19 -0.14 -0.00 0.00 -1.00 0.00 0.00 59.36 58.40 1qgh h GLU 77 Cb 0.23 -0.21 -0.00 0.00 0.50 0.00 0.00 28.75 29.27 1qgh h GLU 77 CO -0.26 0.84 0.01 0.74 -1.00 0.00 0.00 179.01 179.35 1qgh h PHE 78 N 1.11 0.04 -0.91 4.33 0.04 -0.16 -0.74 116.94 120.65 1qgh h PHE 78 Ca 0.28 -0.00 0.07 0.00 2.80 0.00 0.00 57.97 61.11 1qgh h PHE 78 Cb 0.06 -0.01 -0.07 0.00 2.20 0.00 0.00 35.95 38.14 1qgh h PHE 78 CO 0.01 0.14 0.57 -0.07 -0.60 0.00 0.00 178.31 178.35 1qgh h LEU 79 N -0.08 0.89 -1.23 1.54 3.38 -0.12 0.11 115.31 119.79 1qgh h LEU 79 Ca 0.01 0.02 -0.08 0.00 0.09 0.00 0.00 57.88 57.92 1qgh h LEU 79 Cb 0.12 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 40.69 1qgh h LEU 79 CO -0.00 0.56 -0.36 -0.33 0.09 0.00 0.00 178.44 178.40 1qgh h GLU 80 N 1.02 0.00 0.00 1.13 5.08 -0.73 -3.32 114.58 117.76 1qgh h GLU 80 Ca 0.40 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.76 1qgh h GLU 80 Cb 0.20 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.45 1qgh h GLU 80 CO -0.18 0.36 -0.79 0.09 -1.00 0.00 0.00 179.01 177.48 1qgh n ASN 81 N -3.88 0.96 -4.77 1.42 4.13 -0.31 -5.01 115.26 107.80 1qgh n ASN 81 Ca -0.01 -0.59 -0.40 0.00 1.68 0.00 0.00 54.58 55.25 1qgh n ASN 81 Cb 0.42 1.13 -0.02 0.00 -1.54 0.00 0.00 39.78 39.78 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 -2.28 3.43 -0.45 5.41 0.00 0.23 -4.82 121.76 123.27 1qgh s ALA 82 Ca 0.02 1.22 0.23 0.00 0.00 0.00 0.00 51.96 53.43 1qgh s ALA 82 Cb 0.09 -3.47 0.15 0.00 0.00 0.00 0.00 23.12 19.89 1qgh s ALA 82 CO 0.49 -0.64 1.16 0.66 0.00 0.00 0.00 175.76 177.42 1qgh h SER 83 N 3.23 0.00 -3.66 0.00 4.64 -1.91 -3.46 113.55 112.39 1qgh h SER 83 Ca -0.49 -0.14 -0.52 0.00 -0.47 0.00 0.00 61.79 60.17 1qgh h SER 83 Cb 1.23 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 63.35 1qgh h SER 83 CO 0.65 0.07 0.57 -0.69 -0.87 0.00 0.00 176.83 176.55 1qgh s VAL 84 N -3.26 3.28 0.06 0.95 1.01 -1.26 -5.02 120.40 116.15 1qgh s VAL 84 Ca 0.03 1.18 -0.07 0.00 0.00 0.00 0.00 61.98 63.12 1qgh s VAL 84 Cb 0.12 -3.75 -0.05 0.00 0.00 0.00 0.00 36.38 32.69 1qgh s VAL 84 CO 0.76 0.24 0.33 -1.61 0.00 0.00 0.00 175.10 174.82 1qgh s GLU 85 N -0.97 3.64 0.12 2.72 0.41 -1.26 -5.00 118.70 118.36 1qgh s GLU 85 Ca 0.50 -0.02 0.02 0.00 -0.41 0.00 0.00 54.97 55.07 1qgh s GLU 85 Cb -0.35 -3.01 -0.04 0.00 -1.78 0.00 0.00 34.13 28.95 1qgh s GLU 85 CO 0.42 0.59 -0.06 -1.83 -0.49 0.00 0.00 175.26 173.88 1qgh s GLU 86 N -1.99 0.93 -0.26 1.61 -1.05 -1.26 -5.02 118.70 111.66 1qgh s GLU 86 Ca 0.32 -1.39 -0.18 0.00 -0.15 0.00 0.00 54.97 53.57 1qgh s GLU 86 Cb -0.13 -0.32 0.07 0.00 -0.44 0.00 0.00 34.13 33.31 1qgh s GLU 86 CO 0.19 -0.01 0.66 0.00 0.95 0.00 0.00 175.26 177.04 1qgh s ALA 87 N -3.56 -1.73 0.48 -0.84 0.00 -1.26 -5.14 121.76 109.72 1qgh s ALA 87 Ca 0.15 2.16 -0.22 0.00 0.00 0.00 0.00 51.96 54.04 1qgh s ALA 87 Cb 0.05 -1.27 -0.09 0.00 0.00 0.00 0.00 23.12 21.81 1qgh s ALA 87 CO -0.02 -0.35 1.00 -0.35 0.00 0.00 0.00 175.76 176.04 1qgh n PRO 88 N 3.75 1.25 -3.03 0.00 -0.04 -1.26 -4.88 135.00 130.78 1qgh n PRO 88 Ca -0.18 0.45 -0.43 0.00 -0.04 0.00 0.00 63.50 63.30 1qgh n PRO 88 Cb 0.57 -2.09 -0.06 0.00 -0.04 0.00 0.00 33.50 31.88 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 0.67 -0.09 0.00 0.00 0.64 0.00 0.00 57.07 58.28 1qgh s TYR 89 Cb -0.51 -3.61 0.00 0.00 0.42 0.00 0.00 41.96 38.26 1qgh s TYR 89 CO 0.54 -1.03 0.00 0.25 0.64 0.00 0.00 175.55 175.95 1qgh n THR 90 N 5.95 0.00 -2.24 4.34 -2.24 -1.26 -5.02 114.28 113.80 1qgh n THR 90 Ca -0.01 0.24 -0.38 0.00 -2.27 0.00 0.00 64.05 61.63 1qgh n THR 90 Cb 0.47 -1.22 -0.02 0.00 -2.10 0.00 0.00 70.33 67.47 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 -0.91 4.01 0.27 -0.78 2.36 -1.26 -4.99 119.74 118.43 1qgh s LYS 91 Ca 0.00 1.89 -0.29 0.00 -2.55 0.00 0.00 55.97 55.02 1qgh s LYS 91 Cb 0.00 -2.67 -0.10 0.00 -1.05 0.00 0.00 37.83 34.02 1qgh s LYS 91 CO 0.00 -0.38 1.31 -1.25 1.55 0.00 0.00 175.35 176.59 1qgh s PRO 92 N -2.32 4.38 0.33 4.03 0.04 -1.26 -5.03 135.00 135.17 1qgh s PRO 92 Ca 0.58 2.14 0.06 0.00 0.04 0.00 0.00 61.00 63.82 1qgh s PRO 92 Cb -0.32 -3.13 -0.07 0.00 0.04 0.00 0.00 34.50 31.03 1qgh s PRO 92 CO 0.40 -0.22 -0.01 0.15 0.04 0.00 0.00 177.00 177.37 1qgh s LYS 93 N -0.93 1.70 0.34 4.56 1.02 -1.26 -5.15 119.74 120.02 1qgh s LYS 93 Ca 0.53 -1.92 -0.16 0.00 0.02 0.00 0.00 55.97 54.44 1qgh s LYS 93 Cb -0.38 -1.24 -0.09 0.00 -0.52 0.00 0.00 37.83 35.60 1qgh s LYS 93 CO 0.45 -0.04 0.78 0.99 -0.92 0.00 0.00 175.35 176.61 1qgh s THR 94 N -2.99 4.61 0.34 2.17 2.01 -1.26 -4.88 115.64 115.64 1qgh s THR 94 Ca 0.33 1.08 0.09 0.00 0.31 0.00 0.00 61.69 63.51 1qgh s THR 94 Cb 0.07 -3.62 0.33 0.00 0.01 0.00 0.00 72.50 69.28 1qgh s THR 94 CO 0.15 -0.19 1.82 -0.03 -0.69 0.00 0.00 174.62 175.68 1qgh h MET 95 N 2.25 0.66 -0.49 4.92 4.05 -1.99 1.42 114.93 125.74 1qgh h MET 95 Ca -0.48 -0.04 -0.13 0.00 -0.28 0.00 0.00 59.70 58.77 1qgh h MET 95 Cb 1.18 -0.15 -0.01 0.00 -0.80 0.00 0.00 31.60 31.82 1qgh h MET 95 CO 0.64 0.43 -0.21 -0.44 0.23 0.00 0.00 176.91 177.57 1qgh h ASP 96 N 0.67 1.03 -0.39 1.39 5.19 -1.95 0.26 116.42 122.62 1qgh h ASP 96 Ca 0.52 -0.39 -0.00 0.00 -0.62 0.00 0.00 57.03 56.54 1qgh h ASP 96 Cb 0.92 -0.29 -0.02 0.00 0.18 0.00 0.00 39.33 40.12 1qgh h ASP 96 CO -0.28 1.20 0.25 1.56 -3.12 0.00 0.00 179.24 178.84 1qgh h GLN 97 N 0.87 0.53 0.12 3.56 4.20 0.13 0.26 115.11 124.78 1qgh h GLN 97 Ca 0.11 -0.04 -0.01 0.00 0.06 0.00 0.00 58.65 58.77 1qgh h GLN 97 Cb 0.79 -0.11 0.00 0.00 0.30 0.00 0.00 27.48 28.46 1qgh h GLN 97 CO 0.07 0.38 -0.06 -0.07 -0.67 0.00 0.00 178.83 178.48 1qgh h LEU 98 N 0.52 -0.14 -1.29 1.46 3.38 0.16 -1.74 115.31 117.67 1qgh h LEU 98 Ca 0.14 -0.04 -0.02 0.00 0.09 0.00 0.00 57.88 58.06 1qgh h LEU 98 Cb -0.02 0.04 -0.03 0.00 0.09 0.00 0.00 40.66 40.74 1qgh h LEU 98 CO -0.03 -0.05 0.26 0.24 0.09 0.00 0.00 178.44 178.95 1qgh h MET 99 N -0.22 0.75 -0.27 1.13 2.86 -0.20 -0.45 114.93 118.54 1qgh h MET 99 Ca -0.02 -0.09 -0.03 0.00 -2.06 0.00 0.00 59.70 57.51 1qgh h MET 99 Cb 0.17 -0.15 -0.01 0.00 0.06 0.00 0.00 31.60 31.67 1qgh h MET 99 CO 0.03 0.58 0.05 0.93 1.06 0.00 0.00 176.91 179.56 1qgh h GLU 100 N 0.75 0.38 -0.29 1.72 5.08 0.04 0.39 114.58 122.66 1qgh h GLU 100 Ca 0.19 -0.06 -0.10 0.00 -1.00 0.00 0.00 59.36 58.39 1qgh h GLU 100 Cb 0.08 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.25 1qgh h GLU 100 CO -0.03 0.37 -0.21 0.22 -1.00 0.00 0.00 179.01 178.37 1qgh h ASP 101 N 0.38 0.69 -0.00 1.42 3.58 -0.29 -0.27 116.42 121.92 1qgh h ASP 101 Ca 0.09 -0.44 0.00 0.00 0.42 0.00 0.00 57.03 57.10 1qgh h ASP 101 Cb 0.17 -0.19 -0.00 0.00 1.72 0.00 0.00 39.33 41.03 1qgh h ASP 101 CO -0.00 0.98 -0.01 0.25 -2.88 0.00 0.00 179.24 177.59 1qgh h LEU 102 N 0.40 -0.02 -0.83 2.28 6.46 -0.16 -1.30 115.31 122.14 1qgh h LEU 102 Ca 0.06 0.00 -0.05 0.00 -0.12 0.00 0.00 57.88 57.77 1qgh h LEU 102 Cb 0.76 0.01 -0.03 0.00 -0.73 0.00 0.00 40.66 40.66 1qgh h LEU 102 CO 0.06 -0.01 0.25 0.58 -0.62 0.00 0.00 178.44 178.70 1qgh h VAL 103 N -0.01 1.26 -0.48 1.05 2.07 -0.18 0.16 116.25 120.11 1qgh h VAL 103 Ca 0.00 -0.86 0.01 0.00 0.82 0.00 0.00 66.70 66.68 1qgh h VAL 103 Cb 0.02 0.42 -0.03 0.00 -1.52 0.00 0.00 31.29 30.18 1qgh h VAL 103 CO -0.01 0.34 0.31 1.23 0.02 0.00 0.00 177.57 179.46 1qgh h GLY 104 N 1.11 0.68 1.03 2.17 0.00 -0.71 0.13 103.07 107.47 1qgh h GLY 104 Ca 0.24 -0.24 -0.01 0.00 0.00 0.00 0.00 47.33 47.32 1qgh h GLY 104 CO -0.01 0.23 0.51 -0.84 0.00 0.00 0.00 176.54 176.42 1qgh h THR 105 N 0.63 1.26 -0.78 4.70 2.02 -0.80 0.07 112.91 120.01 1qgh h THR 105 Ca 0.18 -0.62 -0.03 0.00 0.77 0.00 0.00 66.41 66.71 1qgh h THR 105 Cb -0.05 0.02 -0.04 0.00 -1.74 0.00 0.00 68.15 66.35 1qgh h THR 105 CO -0.05 0.29 0.37 -0.07 0.37 0.00 0.00 175.52 176.42 1qgh h LEU 106 N 1.26 1.02 -0.67 2.58 3.38 -0.37 -0.62 115.31 121.89 1qgh h LEU 106 Ca 0.32 -0.14 -0.08 0.00 0.09 0.00 0.00 57.88 58.07 1qgh h LEU 106 Cb 0.01 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 40.47 1qgh h LEU 106 CO -0.05 0.87 0.08 -0.33 0.09 0.00 0.00 178.44 179.10 1qgh h GLU 107 N 1.10 1.11 -0.08 1.13 5.08 0.10 -0.01 114.58 123.01 1qgh h GLU 107 Ca 0.27 -0.31 0.02 0.00 -1.00 0.00 0.00 59.36 58.34 1qgh h GLU 107 Cb 0.13 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.23 1qgh h GLU 107 CO -0.03 1.03 -0.05 1.25 -1.00 0.00 0.00 179.01 180.20 1qgh h LEU 108 N 1.03 -0.17 -0.59 1.33 6.46 -0.42 -0.08 115.31 122.87 1qgh h LEU 108 Ca 0.20 0.04 0.04 0.00 -0.12 0.00 0.00 57.88 58.04 1qgh h LEU 108 Cb 0.48 0.09 -0.05 0.00 -0.73 0.00 0.00 40.66 40.45 1qgh h LEU 108 CO 0.02 -0.07 0.34 -0.07 -0.62 0.00 0.00 178.44 178.03 1qgh h LEU 109 N -0.06 0.52 -0.21 2.25 3.38 -0.83 0.15 115.31 120.51 1qgh h LEU 109 Ca 0.05 0.02 0.05 0.00 0.09 0.00 0.00 57.88 58.09 1qgh h LEU 109 Cb 0.13 -0.09 -0.06 0.00 0.09 0.00 0.00 40.66 40.74 1qgh h LEU 109 CO -0.11 0.35 -0.15 -0.09 0.09 0.00 0.00 178.44 178.53 1qgh h ARG 110 N 0.65 -0.14 -0.48 1.13 2.43 -0.44 0.53 114.38 118.06 1qgh h ARG 110 Ca 0.25 0.01 -0.04 0.00 -0.81 0.00 0.00 59.98 59.39 1qgh h ARG 110 Cb 0.11 0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 29.67 1qgh h ARG 110 CO -0.14 -0.09 0.14 -0.44 -1.51 0.00 0.00 179.97 177.92 1qgh h ASP 111 N -0.14 0.71 -0.50 -3.80 3.32 -0.36 0.10 116.42 115.74 1qgh h ASP 111 Ca 0.12 -0.22 -0.08 0.00 0.02 0.00 0.00 57.03 56.88 1qgh h ASP 111 Cb 0.33 -0.19 -0.02 0.00 0.22 0.00 0.00 39.33 39.67 1qgh h ASP 111 CO -0.30 0.74 0.00 -0.33 -1.72 0.00 0.00 179.24 177.63 1qgh h GLU 112 N 0.64 0.88 -0.95 3.56 5.08 0.01 -2.09 114.58 121.72 1qgh h GLU 112 Ca 0.15 -0.28 0.07 0.00 -1.00 0.00 0.00 59.36 58.30 1qgh h GLU 112 Cb 0.29 -0.08 -0.07 0.00 0.50 0.00 0.00 28.75 29.40 1qgh h GLU 112 CO -0.00 0.92 0.61 1.88 -1.00 0.00 0.00 179.01 181.41 1qgh h TYR 113 N 0.75 1.12 -0.84 4.33 -1.99 0.38 0.12 116.97 120.84 1qgh h TYR 113 Ca 0.14 0.03 0.18 0.00 2.00 0.00 0.00 58.73 61.08 1qgh h TYR 113 Cb 0.51 -0.37 -0.11 0.00 2.00 0.00 0.00 36.73 38.77 1qgh h TYR 113 CO 0.04 0.57 0.36 -0.22 -0.00 0.00 0.00 178.16 178.91 1qgh h LYS 114 N 1.10 0.44 -0.60 4.88 1.63 -0.32 1.69 116.57 125.38 1qgh h LYS 114 Ca 0.42 -0.03 -0.06 0.00 -0.85 0.00 0.00 60.65 60.13 1qgh h LYS 114 Cb 0.18 -0.10 -0.02 0.00 -0.60 0.00 0.00 32.23 31.69 1qgh h LYS 114 CO -0.18 0.29 0.14 1.96 -3.45 0.00 0.00 179.45 178.22 1qgh h GLN 115 N 0.45 0.96 -0.54 1.90 1.08 -0.30 -0.79 115.11 117.88 1qgh h GLN 115 Ca 0.49 -0.23 -0.05 0.00 -1.45 0.00 0.00 58.65 57.41 1qgh h GLN 115 Cb 0.83 -0.13 -0.02 0.00 -0.05 0.00 0.00 27.48 28.11 1qgh h GLN 115 CO -0.46 0.88 0.13 0.78 -0.95 0.00 0.00 178.83 179.21 1qgh h GLY 116 N 0.87 0.89 1.71 3.46 0.00 0.97 0.70 103.07 111.67 1qgh h GLY 116 Ca 0.19 -0.51 -0.09 0.00 0.00 0.00 0.00 47.33 46.92 1qgh h GLY 116 CO 0.00 0.48 -0.29 -2.22 0.00 0.00 0.00 176.54 174.51 1qgh h ILE 117 N 0.80 1.27 0.40 2.60 2.04 0.33 -0.36 117.51 124.59 1qgh h ILE 117 Ca 0.17 -1.28 -0.02 0.00 1.00 0.00 0.00 64.86 64.74 1qgh h ILE 117 Cb 0.30 1.46 0.00 0.00 -0.74 0.00 0.00 36.82 37.84 1qgh h ILE 117 CO -0.00 0.39 -0.19 -0.33 0.00 0.00 0.00 178.15 178.02 1qgh h GLU 118 N 0.29 -0.52 -0.29 2.37 5.08 -0.30 -2.96 114.58 118.25 1qgh h GLU 118 Ca 0.04 0.04 0.04 0.00 -1.00 0.00 0.00 59.36 58.47 1qgh h GLU 118 Cb 0.67 0.12 -0.06 0.00 0.50 0.00 0.00 28.75 29.98 1qgh h GLU 118 CO 0.05 -0.27 -0.43 1.25 -1.00 0.00 0.00 179.01 178.61 1qgh h LEU 119 N -1.07 -1.43 -1.65 1.33 5.85 0.52 -0.24 115.31 118.62 1qgh h LEU 119 Ca -0.06 0.18 0.33 0.00 0.84 0.00 0.00 57.88 59.18 1qgh h LEU 119 Cb 0.50 0.58 -0.08 0.00 0.37 0.00 0.00 40.66 42.03 1qgh h LEU 119 CO 0.09 -0.32 0.79 0.74 -0.34 0.00 0.00 178.44 179.41 1qgh h THR 120 N -0.32 0.41 0.05 1.05 2.02 -1.20 0.33 112.91 115.25 1qgh h THR 120 Ca 0.05 -0.06 -0.28 0.00 0.77 0.00 0.00 66.41 66.89 1qgh h THR 120 Cb 0.47 0.21 -0.03 0.00 -1.74 0.00 0.00 68.15 67.06 1qgh h THR 120 CO -0.45 0.03 -1.44 -0.78 0.37 0.00 0.00 175.52 173.26 1qgh h ASP 121 N 0.18 0.18 -0.12 4.18 3.58 -1.07 -1.32 116.42 122.02 1qgh h ASP 121 Ca 0.62 -0.25 0.04 0.00 0.42 0.00 0.00 57.03 57.86 1qgh h ASP 121 Cb 2.03 -0.06 -0.06 0.00 1.72 0.00 0.00 39.33 42.96 1qgh h ASP 121 CO -0.18 1.21 -0.46 0.11 -2.88 0.00 0.00 179.24 177.04 1qgh h LYS 122 N 0.03 -0.51 0.00 0.28 1.57 0.13 -2.20 116.57 115.87 1qgh h LYS 122 Ca -0.19 0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.62 1qgh h LYS 122 Cb 1.95 0.12 0.00 0.00 0.08 0.00 0.00 32.23 34.37 1qgh h LYS 122 CO 0.13 -0.34 0.00 0.39 -0.57 0.00 0.00 179.45 179.06 1qgh n GLU 123 N -5.44 0.20 -0.99 3.15 1.02 -0.33 -4.92 120.64 113.33 1qgh n GLU 123 Ca -0.05 0.14 0.00 0.00 -0.02 0.00 0.00 57.16 57.23 1qgh n GLU 123 Cb 0.37 -1.50 0.00 0.00 -0.02 0.00 0.00 31.44 30.29 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 -0.36 0.75 3.44 0.62 0.00 -0.83 -4.98 105.19 103.83 1qgh n GLY 124 Ca 0.06 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.64 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 -2.55 6.65 0.08 1.61 -1.08 -0.52 -4.86 116.67 116.01 1qgh s ASP 125 Ca 0.00 -2.13 -0.23 0.00 -0.52 0.00 0.00 52.55 49.68 1qgh s ASP 125 Cb 0.00 -2.38 -0.14 0.00 -1.46 0.00 0.00 42.92 38.93 1qgh s ASP 125 CO 0.00 -1.01 1.67 0.44 0.52 0.00 0.00 175.17 176.79 1qgh h ASP 126 N 8.70 0.05 -0.09 -0.34 3.32 -1.94 -1.44 116.42 124.68 1qgh h ASP 126 Ca 0.16 -0.08 0.04 0.00 0.02 0.00 0.00 57.03 57.16 1qgh h ASP 126 Cb 1.02 -0.01 -0.05 0.00 0.22 0.00 0.00 39.33 40.51 1qgh h ASP 126 CO 1.08 0.12 -0.18 0.58 -1.72 0.00 0.00 179.24 179.12 1qgh h VAL 127 N -0.02 0.55 -0.27 -1.35 2.07 -1.97 0.70 116.25 115.96 1qgh h VAL 127 Ca 0.01 0.00 -0.04 0.00 0.82 0.00 0.00 66.70 67.50 1qgh h VAL 127 Cb 0.08 0.55 -0.02 0.00 -1.52 0.00 0.00 31.29 30.38 1qgh h VAL 127 CO -0.00 0.00 0.01 0.74 0.02 0.00 0.00 177.57 178.34 1qgh h THR 128 N -0.25 1.16 0.38 2.57 2.02 -1.92 -1.54 112.91 115.34 1qgh h THR 128 Ca 0.08 -0.62 -0.01 0.00 0.77 0.00 0.00 66.41 66.64 1qgh h THR 128 Cb 0.37 0.94 -0.01 0.00 -1.74 0.00 0.00 68.15 67.71 1qgh h THR 128 CO -0.24 0.21 -0.30 -1.13 0.37 0.00 0.00 175.52 174.43 1qgh h ASN 129 N 0.40 -0.79 -0.82 4.18 -0.73 -0.13 -1.62 115.58 116.07 1qgh h ASN 129 Ca 0.09 0.06 0.08 0.00 1.87 0.00 0.00 56.30 58.40 1qgh h ASN 129 Cb 0.24 0.26 -0.07 0.00 0.27 0.00 0.00 38.32 39.02 1qgh h ASN 129 CO 0.00 -0.45 0.48 0.44 -0.37 0.00 0.00 177.43 177.53 1qgh h ASP 130 N -0.69 0.71 -0.05 1.15 5.19 -0.27 -1.37 116.42 121.10 1qgh h ASP 130 Ca -0.03 0.04 0.04 0.00 -0.62 0.00 0.00 57.03 56.45 1qgh h ASP 130 Cb 0.60 -0.11 -0.04 0.00 0.18 0.00 0.00 39.33 39.96 1qgh h ASP 130 CO -0.01 0.43 -0.21 0.24 -3.12 0.00 0.00 179.24 176.57 1qgh h MET 131 N 0.84 -0.29 -0.93 3.56 2.86 -0.78 -1.52 114.93 118.68 1qgh h MET 131 Ca 0.38 0.02 0.05 0.00 -2.06 0.00 0.00 59.70 58.09 1qgh h MET 131 Cb 0.28 0.07 -0.06 0.00 0.06 0.00 0.00 31.60 31.95 1qgh h MET 131 CO -0.21 -0.19 0.61 -0.07 1.06 0.00 0.00 176.91 178.10 1qgh h LEU 132 N -0.30 0.98 -0.28 1.22 4.07 -0.75 -1.27 115.31 118.97 1qgh h LEU 132 Ca 0.08 -0.00 -0.00 0.00 0.08 0.00 0.00 57.88 58.03 1qgh h LEU 132 Cb 0.41 -0.21 -0.01 0.00 1.08 0.00 0.00 40.66 41.92 1qgh h LEU 132 CO -0.23 0.65 0.16 0.40 -1.08 0.00 0.00 178.44 178.35 1qgh h ILE 133 N 1.12 1.11 -0.85 1.22 2.04 -0.58 0.11 117.51 121.68 1qgh h ILE 133 Ca 0.38 -0.28 -0.03 0.00 1.00 0.00 0.00 64.86 65.94 1qgh h ILE 133 Cb 0.09 0.79 -0.04 0.00 -0.74 0.00 0.00 36.82 36.92 1qgh h ILE 133 CO -0.13 0.11 0.43 0.00 0.00 0.00 0.00 178.15 178.56 1qgh h ALA 134 N 1.05 1.10 -0.47 1.87 0.00 -0.74 0.54 119.26 122.61 1qgh h ALA 134 Ca 0.10 -0.15 -0.09 0.00 0.00 0.00 0.00 54.91 54.76 1qgh h ALA 134 Cb 0.03 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 17.47 1qgh h ALA 134 CO -0.02 0.65 -0.08 0.74 0.00 0.00 0.00 179.25 180.54 1qgh h PHE 135 N 1.21 0.92 -0.70 0.00 0.04 -0.76 -2.75 116.94 114.90 1qgh h PHE 135 Ca 0.30 -0.16 -0.02 0.00 2.80 0.00 0.00 57.97 60.88 1qgh h PHE 135 Cb 0.09 -0.24 -0.03 0.00 2.20 0.00 0.00 35.95 37.97 1qgh h PHE 135 CO 0.01 0.88 0.37 -0.22 -0.60 0.00 0.00 178.31 178.75 1qgh h LYS 136 N 0.76 0.99 -0.61 1.51 3.64 0.11 -1.41 116.57 121.56 1qgh h LYS 136 Ca 0.13 -0.13 0.13 0.00 -1.27 0.00 0.00 60.65 59.51 1qgh h LYS 136 Cb 0.58 -0.19 -0.10 0.00 -0.41 0.00 0.00 32.23 32.11 1qgh h LYS 136 CO 0.04 0.75 0.01 0.00 -2.27 0.00 0.00 179.45 177.98 1qgh h ALA 137 N 1.18 0.61 -0.36 5.00 0.00 -0.69 0.24 119.26 125.24 1qgh h ALA 137 Ca 0.24 0.18 -0.02 0.00 0.00 0.00 0.00 54.91 55.31 1qgh h ALA 137 Cb 0.07 0.31 -0.02 0.00 0.00 0.00 0.00 17.79 18.15 1qgh h ALA 137 CO -0.04 -0.39 0.14 1.03 0.00 0.00 0.00 179.25 179.99 1qgh h SER 138 N 0.13 0.51 -0.89 0.00 0.87 -1.24 -2.29 113.55 110.63 1qgh h SER 138 Ca 0.32 -0.18 0.01 0.00 -1.23 0.00 0.00 61.79 60.72 1qgh h SER 138 Cb 0.51 -0.13 -0.05 0.00 -0.44 0.00 0.00 62.40 62.30 1qgh h SER 138 CO -0.51 0.55 0.59 0.40 -0.53 0.00 0.00 176.83 177.32 1qgh h ILE 139 N 0.44 1.22 -0.82 2.23 2.04 -0.10 -0.47 117.51 122.04 1qgh h ILE 139 Ca 0.12 -0.41 0.01 0.00 1.00 0.00 0.00 64.86 65.58 1qgh h ILE 139 Cb 0.20 -0.08 -0.04 0.00 -0.74 0.00 0.00 36.82 36.16 1qgh h ILE 139 CO -0.01 0.22 0.54 0.44 0.00 0.00 0.00 178.15 179.34 1qgh h ASP 140 N 1.20 0.93 -0.36 1.72 3.32 -0.23 0.40 116.42 123.40 1qgh h ASP 140 Ca 0.33 -0.02 -0.16 0.00 0.02 0.00 0.00 57.03 57.19 1qgh h ASP 140 Cb -0.12 -0.23 -0.00 0.00 0.22 0.00 0.00 39.33 39.20 1qgh h ASP 140 CO -0.08 0.67 -0.42 0.50 -1.72 0.00 0.00 179.24 178.19 1qgh h LYS 141 N 1.10 0.92 -0.49 3.56 3.64 -0.73 -1.62 116.57 122.94 1qgh h LYS 141 Ca 0.31 -0.51 -0.08 0.00 -1.27 0.00 0.00 60.65 59.10 1qgh h LYS 141 Cb -0.10 0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 31.73 1qgh h LYS 141 CO -0.07 1.16 -0.00 0.45 -2.27 0.00 0.00 179.45 178.71 1qgh h HIS 142 N 0.73 0.95 -0.92 1.91 3.86 -0.26 -1.37 115.15 120.05 1qgh h HIS 142 Ca 0.05 -0.17 0.07 0.00 -1.16 0.00 0.00 60.37 59.16 1qgh h HIS 142 Cb 1.02 -0.25 -0.06 0.00 1.06 0.00 0.00 27.41 29.17 1qgh h HIS 142 CO 0.07 0.90 0.58 0.82 0.86 0.00 0.00 177.93 181.15 1qgh h ILE 143 N 0.74 1.05 -0.12 2.45 2.04 -0.05 0.17 117.51 123.79 1qgh h ILE 143 Ca 0.14 -0.36 -0.00 0.00 1.00 0.00 0.00 64.86 65.64 1qgh h ILE 143 Cb 0.52 -0.09 -0.01 0.00 -0.74 0.00 0.00 36.82 36.50 1qgh h ILE 143 CO 0.03 0.19 0.07 -0.25 0.00 0.00 0.00 178.15 178.19 1qgh h TRP 144 N 1.05 0.16 -0.46 1.37 7.01 -0.63 -2.09 115.95 122.36 1qgh h TRP 144 Ca 0.40 -0.00 -0.08 0.00 2.11 0.00 0.00 58.89 61.32 1qgh h TRP 144 Cb 0.18 -0.05 -0.02 0.00 -2.10 0.00 0.00 29.16 27.17 1qgh h TRP 144 CO -0.02 0.14 -0.03 0.52 -2.79 0.00 0.00 178.44 176.26 1qgh h MET 145 N 0.13 0.83 -0.08 2.65 0.00 -0.68 0.22 114.93 117.99 1qgh h MET 145 Ca 0.04 -0.28 -0.12 0.00 0.00 0.00 0.00 59.70 59.34 1qgh h MET 145 Cb 0.03 -0.07 -0.01 0.00 0.00 0.00 0.00 31.60 31.55 1qgh h MET 145 CO -0.01 0.90 -0.50 0.74 0.00 0.00 0.00 176.91 178.05 1qgh h PHE 146 N 0.67 0.25 -0.28 -0.22 0.04 -0.67 -0.43 116.94 116.30 1qgh h PHE 146 Ca 0.12 -0.08 -0.07 0.00 2.80 0.00 0.00 57.97 60.75 1qgh h PHE 146 Cb 0.55 -0.05 -0.01 0.00 2.20 0.00 0.00 35.95 38.64 1qgh h PHE 146 CO 0.04 0.66 -0.09 0.87 -0.60 0.00 0.00 178.31 179.19 1qgh h LYS 147 N 0.16 0.55 -0.88 1.51 1.57 -1.15 -0.53 116.57 117.80 1qgh h LYS 147 Ca 0.01 -0.22 0.10 0.00 -1.87 0.00 0.00 60.65 58.66 1qgh h LYS 147 Cb 0.94 -0.02 -0.07 0.00 0.08 0.00 0.00 32.23 33.15 1qgh h LYS 147 CO 0.08 0.77 0.53 0.00 -0.57 0.00 0.00 179.45 180.25 1qgh h ALA 148 N 0.76 1.28 -0.75 3.86 0.00 -0.78 0.36 119.26 123.99 1qgh h ALA 148 Ca 0.07 0.02 0.06 0.00 0.00 0.00 0.00 54.91 55.06 1qgh h ALA 148 Cb 0.58 -0.17 -0.05 0.00 0.00 0.00 0.00 17.79 18.16 1qgh h ALA 148 CO 0.03 0.16 0.49 0.35 0.00 0.00 0.00 179.25 180.29 1qgh h PHE 149 N 0.88 0.83 -0.00 0.00 3.57 -0.20 0.26 116.94 122.27 1qgh h PHE 149 Ca 0.42 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.94 1qgh h PHE 149 Cb 0.37 -0.27 0.00 0.00 2.79 0.00 0.00 35.95 38.84 1qgh h PHE 149 CO -0.04 0.45 -0.00 1.28 -2.23 0.00 0.00 178.31 177.77 1qgh n LEU 150 N -4.47 0.48 0.00 0.59 4.77 0.10 -4.89 117.00 113.58 1qgh n LEU 150 Ca 0.11 -0.16 0.00 0.00 -0.03 0.00 0.00 56.01 55.93 1qgh n LEU 150 Cb 0.20 -0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.28 1qgh n LEU 150 CO 0.34 0.08 0.00 0.61 -1.33 0.00 0.00 177.39 177.09 1qgh n GLY 151 N 1.06 0.64 3.70 -0.72 0.00 0.91 -5.04 105.19 105.74 1qgh n GLY 151 Ca 0.22 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 46.02 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 -0.24 2.48 0.63 1.61 -0.14 -0.28 -4.96 119.74 118.83 1qgh s LYS 152 Ca 0.00 -1.33 -0.11 0.00 -1.36 0.00 0.00 55.97 53.17 1qgh s LYS 152 Cb 0.00 -2.28 -0.03 0.00 -1.68 0.00 0.00 37.83 33.84 1qgh s LYS 152 CO 0.00 0.35 1.03 0.00 -0.76 0.00 0.00 175.35 175.97 1qgh s ALA 153 N -2.28 3.00 0.09 5.17 0.00 -1.25 -3.05 121.76 123.44 1qgh s ALA 153 Ca 0.32 -0.02 -0.29 0.00 0.00 0.00 0.00 51.96 51.97 1qgh s ALA 153 Cb -0.06 -3.11 -0.15 0.00 0.00 0.00 0.00 23.12 19.80 1qgh s ALA 153 CO 0.22 -0.77 1.65 -1.35 0.00 0.00 0.00 175.76 175.51 1qgh h PRO 154 N -0.29 -0.57 -0.99 0.00 0.11 -1.88 -1.99 132.00 126.40 1qgh h PRO 154 Ca -0.44 0.04 -0.01 0.00 0.11 0.00 0.00 66.00 65.70 1qgh h PRO 154 Cb 1.19 0.13 -0.01 0.00 0.11 0.00 0.00 31.00 32.43 1qgh h PRO 154 CO 0.61 -0.38 0.01 1.28 -0.21 0.00 0.00 178.00 179.31 1qgh n LEU 155 N -5.37 1.94 0.00 2.35 4.77 -1.26 -4.88 117.00 114.55 1qgh n LEU 155 Ca -0.10 -0.97 0.00 0.00 -0.03 0.00 0.00 56.01 54.90 1qgh n LEU 155 Cb 0.27 -0.51 0.00 0.00 -2.33 0.00 0.00 43.42 40.85 1qgh n LEU 155 CO 0.33 0.36 0.00 1.21 -1.33 0.00 0.00 177.39 177.96