#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 3.45 0.19 4.52 -4.77 -1.26 -5.00 116.67 113.79 1qgh s ASP 8 Ca 0.00 -0.91 -0.19 0.00 -3.30 0.00 0.00 52.55 48.15 1qgh s ASP 8 Cb 0.00 -0.26 0.14 0.00 -1.09 0.00 0.00 42.92 41.70 1qgh s ASP 8 CO 0.00 0.10 1.60 0.74 0.70 0.00 0.00 175.17 178.31 1qgh h THR 9 N 2.98 0.24 -0.25 2.11 2.02 -1.97 0.44 112.91 118.48 1qgh h THR 9 Ca -0.45 0.00 0.06 0.00 0.77 0.00 0.00 66.41 66.79 1qgh h THR 9 Cb 1.22 0.24 -0.06 0.00 -1.74 0.00 0.00 68.15 67.81 1qgh h THR 9 CO 0.51 0.00 -0.17 0.11 0.37 0.00 0.00 175.52 176.34 1qgh h LYS 10 N -0.15 -0.15 -0.82 6.66 1.57 -1.98 0.66 116.57 122.37 1qgh h LYS 10 Ca 0.23 0.01 -0.00 0.00 -1.87 0.00 0.00 60.65 59.02 1qgh h LYS 10 Cb 0.52 0.03 -0.04 0.00 0.08 0.00 0.00 32.23 32.83 1qgh h LYS 10 CO -0.63 -0.10 0.50 0.93 -0.57 0.00 0.00 179.45 179.58 1qgh h GLU 11 N -0.16 1.11 -0.02 3.15 3.07 -1.54 0.12 114.58 120.32 1qgh h GLU 11 Ca 0.14 -0.10 -0.00 0.00 -0.50 0.00 0.00 59.36 58.90 1qgh h GLU 11 Cb 0.36 -0.23 -0.00 0.00 -0.84 0.00 0.00 28.75 28.04 1qgh h GLU 11 CO -0.34 0.78 0.01 0.35 -1.40 0.00 0.00 179.01 178.41 1qgh h PHE 12 N 1.13 0.02 -0.49 4.33 3.57 0.11 -1.15 116.94 124.46 1qgh h PHE 12 Ca 0.30 -0.00 0.02 0.00 3.53 0.00 0.00 57.97 61.81 1qgh h PHE 12 Cb -0.05 -0.01 -0.03 0.00 2.79 0.00 0.00 35.95 38.65 1qgh h PHE 12 CO -0.00 0.11 0.30 -0.07 -2.23 0.00 0.00 178.31 176.41 1qgh h LEU 13 N -0.07 0.49 -1.31 0.59 4.07 0.76 -1.34 115.31 118.51 1qgh h LEU 13 Ca 0.01 -0.00 -0.06 0.00 0.08 0.00 0.00 57.88 57.90 1qgh h LEU 13 Cb 0.10 -0.11 -0.01 0.00 1.08 0.00 0.00 40.66 41.72 1qgh h LEU 13 CO -0.00 0.35 -0.20 -1.13 -1.08 0.00 0.00 178.44 176.38 1qgh h ASN 14 N 0.60 0.21 -0.37 -0.43 -1.24 -0.59 -0.72 115.58 113.05 1qgh h ASN 14 Ca 0.19 -0.05 -0.06 0.00 0.71 0.00 0.00 56.30 57.08 1qgh h ASN 14 Cb -0.01 -0.06 -0.02 0.00 0.73 0.00 0.00 38.32 38.96 1qgh h ASN 14 CO -0.07 0.43 0.02 -0.74 -1.29 0.00 0.00 177.43 175.77 1qgh h HIS 15 N 0.21 0.77 0.00 0.67 2.76 -0.14 -1.63 115.15 117.79 1qgh h HIS 15 Ca 0.04 -0.09 -0.11 0.00 -2.20 0.00 0.00 60.37 58.00 1qgh h HIS 15 Cb 0.47 -0.22 -0.02 0.00 1.55 0.00 0.00 27.41 29.20 1qgh h HIS 15 CO 0.01 0.71 -0.54 1.96 -1.30 0.00 0.00 177.93 178.77 1qgh h GLN 16 N 0.69 0.00 -0.82 5.26 1.08 -0.35 -1.15 115.11 119.81 1qgh h GLN 16 Ca 0.14 0.00 0.01 0.00 -1.45 0.00 0.00 58.65 57.35 1qgh h GLN 16 Cb 0.40 0.00 -0.04 0.00 -0.05 0.00 0.00 27.48 27.79 1qgh h GLN 16 CO 0.01 0.54 0.53 0.28 -0.95 0.00 0.00 178.83 179.25 1qgh h VAL 17 N 0.00 1.22 0.33 -0.54 2.07 -0.34 0.23 116.25 119.21 1qgh h VAL 17 Ca -0.01 -0.41 -0.02 0.00 0.82 0.00 0.00 66.70 67.09 1qgh h VAL 17 Cb 0.99 0.02 0.00 0.00 -1.52 0.00 0.00 31.29 30.78 1qgh h VAL 17 CO 0.07 0.21 -0.16 0.00 0.02 0.00 0.00 177.57 177.71 1qgh h ALA 18 N 1.29 -0.45 -0.41 1.67 0.00 -0.96 -1.86 119.26 118.55 1qgh h ALA 18 Ca 0.30 -0.17 0.09 0.00 0.00 0.00 0.00 54.91 55.13 1qgh h ALA 18 Cb -0.11 0.17 -0.09 0.00 0.00 0.00 0.00 17.79 17.77 1qgh h ALA 18 CO -0.06 -0.63 -0.17 -0.91 0.00 0.00 0.00 179.25 177.48 1qgh h ASN 19 N -0.69 -0.60 -1.00 0.00 2.35 -0.84 -1.83 115.58 112.96 1qgh h ASN 19 Ca -0.05 0.15 0.06 0.00 -0.55 0.00 0.00 56.30 55.92 1qgh h ASN 19 Cb 0.48 0.34 -0.07 0.00 0.05 0.00 0.00 38.32 39.12 1qgh h ASN 19 CO 0.07 -0.21 0.64 -0.07 -1.65 0.00 0.00 177.43 176.22 1qgh h LEU 20 N -0.09 1.03 -1.10 1.61 4.07 -0.52 0.88 115.31 121.19 1qgh h LEU 20 Ca 0.20 0.01 -0.06 0.00 0.08 0.00 0.00 57.88 58.11 1qgh h LEU 20 Cb 0.40 -0.21 -0.02 0.00 1.08 0.00 0.00 40.66 41.91 1qgh h LEU 20 CO -0.47 0.66 0.00 0.78 -1.08 0.00 0.00 178.44 178.33 1qgh h ASN 21 N 1.17 0.60 -0.28 -0.43 2.35 -0.52 -0.04 115.58 118.43 1qgh h ASN 21 Ca 0.43 -0.12 -0.17 0.00 -0.55 0.00 0.00 56.30 55.88 1qgh h ASN 21 Cb 0.16 -0.16 0.00 0.00 0.05 0.00 0.00 38.32 38.38 1qgh h ASN 21 CO -0.17 0.67 -0.50 0.58 -1.65 0.00 0.00 177.43 176.35 1qgh h VAL 22 N 0.60 1.28 -0.75 2.81 2.07 -0.74 -2.94 116.25 118.58 1qgh h VAL 22 Ca 0.12 -1.69 -0.06 0.00 0.82 0.00 0.00 66.70 65.89 1qgh h VAL 22 Cb 0.38 1.66 -0.03 0.00 -1.52 0.00 0.00 31.29 31.78 1qgh h VAL 22 CO 0.01 0.55 0.25 0.15 0.02 0.00 0.00 177.57 178.55 1qgh h PHE 23 N 0.60 1.20 -0.65 1.57 3.57 -0.43 -0.98 116.94 121.81 1qgh h PHE 23 Ca 0.02 -0.11 -0.03 0.00 3.53 0.00 0.00 57.97 61.37 1qgh h PHE 23 Cb 1.11 -0.35 -0.03 0.00 2.79 0.00 0.00 35.95 39.47 1qgh h PHE 23 CO 0.08 0.94 0.28 0.00 -2.23 0.00 0.00 178.31 177.37 1qgh h THR 24 N 1.11 1.23 -0.23 4.41 1.03 -0.97 0.52 112.91 120.01 1qgh h THR 24 Ca 0.24 -0.70 -0.09 0.00 -0.01 0.00 0.00 66.41 65.86 1qgh h THR 24 Cb 0.29 0.48 -0.01 0.00 -1.07 0.00 0.00 68.15 67.84 1qgh h THR 24 CO -0.01 0.28 -0.23 0.58 -0.01 0.00 0.00 175.52 176.13 1qgh h VAL 25 N 0.91 1.25 -0.61 0.00 2.07 -1.27 -1.89 116.25 116.71 1qgh h VAL 25 Ca 0.22 -1.20 -0.06 0.00 0.82 0.00 0.00 66.70 66.48 1qgh h VAL 25 Cb 0.17 1.34 -0.03 0.00 -1.52 0.00 0.00 31.29 31.25 1qgh h VAL 25 CO -0.02 0.38 0.13 0.50 0.02 0.00 0.00 177.57 178.58 1qgh h LYS 26 N 0.38 0.97 -0.51 1.57 3.64 -0.35 -1.42 116.57 120.85 1qgh h LYS 26 Ca 0.06 -0.22 -0.04 0.00 -1.27 0.00 0.00 60.65 59.18 1qgh h LYS 26 Cb 0.62 -0.13 -0.02 0.00 -0.41 0.00 0.00 32.23 32.29 1qgh h LYS 26 CO 0.04 0.88 0.18 0.82 -2.27 0.00 0.00 179.45 179.10 1qgh h ILE 27 N 0.92 1.22 -0.86 2.00 2.04 -0.39 -1.77 117.51 120.67 1qgh h ILE 27 Ca 0.19 -0.72 0.01 0.00 1.00 0.00 0.00 64.86 65.34 1qgh h ILE 27 Cb 0.36 0.73 -0.04 0.00 -0.74 0.00 0.00 36.82 37.13 1qgh h ILE 27 CO 0.00 0.27 0.57 0.45 0.00 0.00 0.00 178.15 179.45 1qgh h HIS 28 N 0.69 1.08 -0.28 1.37 3.86 -0.84 -1.59 115.15 119.45 1qgh h HIS 28 Ca 0.17 0.03 0.06 0.00 -1.16 0.00 0.00 60.37 59.47 1qgh h HIS 28 Cb 0.24 -0.37 -0.07 0.00 1.06 0.00 0.00 27.41 28.28 1qgh h HIS 28 CO 0.01 0.68 -0.17 0.37 0.86 0.00 0.00 177.93 179.68 1qgh h GLN 29 N 1.16 -0.13 -0.54 2.45 4.15 -0.65 0.19 115.11 121.74 1qgh h GLN 29 Ca 0.32 0.01 0.04 0.00 0.77 0.00 0.00 58.65 59.79 1qgh h GLN 29 Cb -0.12 0.03 -0.04 0.00 0.21 0.00 0.00 27.48 27.55 1qgh h GLN 29 CO -0.07 -0.09 0.30 0.82 -1.93 0.00 0.00 178.83 177.85 1qgh h ILE 30 N -0.14 1.00 -0.71 2.39 2.04 -1.04 0.12 117.51 121.17 1qgh h ILE 30 Ca 0.15 -0.20 -0.03 0.00 1.00 0.00 0.00 64.86 65.78 1qgh h ILE 30 Cb 0.37 0.37 -0.03 0.00 -0.74 0.00 0.00 36.82 36.78 1qgh h ILE 30 CO -0.36 0.11 0.32 -0.74 0.00 0.00 0.00 178.15 177.48 1qgh h HIS 31 N 0.58 1.02 0.19 1.37 2.76 -0.64 -0.63 115.15 119.80 1qgh h HIS 31 Ca 0.23 -0.05 -0.26 0.00 -2.20 0.00 0.00 60.37 58.09 1qgh h HIS 31 Cb 0.09 -0.32 0.03 0.00 1.55 0.00 0.00 27.41 28.76 1qgh h HIS 31 CO -0.08 0.76 -1.17 -1.49 -1.30 0.00 0.00 177.93 174.64 1qgh h TRP 32 N 1.01 0.72 0.00 5.26 6.55 0.09 -3.38 115.95 126.20 1qgh h TRP 32 Ca 0.24 -0.52 0.00 0.00 0.95 0.00 0.00 58.89 59.56 1qgh h TRP 32 Cb 0.13 -0.03 0.00 0.00 -0.86 0.00 0.00 29.16 28.40 1qgh h TRP 32 CO 0.01 1.45 -0.82 0.66 -1.05 0.00 0.00 178.44 178.69 1qgh n TYR 33 N -3.93 0.20 -1.80 0.49 4.01 0.35 -4.95 117.16 111.53 1qgh n TYR 33 Ca -0.17 0.06 -0.37 0.00 -0.16 0.00 0.00 57.90 57.26 1qgh n TYR 33 Cb 0.95 -0.36 0.06 0.00 -0.31 0.00 0.00 39.34 39.68 1qgh n TYR 33 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1qgh s MET 34 N -3.12 2.65 0.03 -0.72 0.23 -0.25 -4.96 119.30 113.15 1qgh s MET 34 Ca 0.07 2.02 -0.13 0.00 -1.03 0.00 0.00 55.69 56.62 1qgh s MET 34 Cb 0.15 -1.87 0.02 0.00 -1.53 0.00 0.00 34.83 31.60 1qgh s MET 34 CO 0.77 -1.51 0.28 1.03 -2.03 0.00 0.00 175.02 173.56 1qgh s ARG 35 N -3.36 0.74 0.00 3.16 0.52 -1.26 -5.00 118.95 113.75 1qgh s ARG 35 Ca 0.82 -0.44 0.00 0.00 -0.52 0.00 0.00 55.73 55.59 1qgh s ARG 35 Cb -0.36 0.32 0.00 0.00 0.52 0.00 0.00 34.95 35.43 1qgh s ARG 35 CO 0.38 -0.22 0.00 0.41 0.02 0.00 0.00 175.30 175.89 1qgh n GLY 36 N 0.81 3.05 0.33 -3.53 0.00 -1.26 -4.40 105.19 100.18 1qgh n GLY 36 Ca -0.20 -1.91 0.18 0.00 0.00 0.00 0.00 46.02 44.10 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 -0.38 1.61 3.86 -2.07 0.11 115.15 118.29 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 -3.54 2.01 0.03 2.45 4.13 -1.26 -4.54 115.26 114.54 1qgh n ASN 38 Ca -0.01 -2.00 -0.14 0.00 1.68 0.00 0.00 54.58 54.11 1qgh n ASN 38 Cb 0.19 -0.25 -0.08 0.00 -1.54 0.00 0.00 39.78 38.10 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 2.20 -1.36 -0.53 3.10 3.57 -1.08 -0.89 116.94 121.95 1qgh h PHE 39 Ca 0.00 0.05 0.06 0.00 3.53 0.00 0.00 57.97 61.61 1qgh h PHE 39 Cb 0.50 0.60 -0.06 0.00 2.79 0.00 0.00 35.95 39.79 1qgh h PHE 39 CO 0.25 -0.52 0.22 0.74 -2.23 0.00 0.00 178.31 176.77 1qgh h PHE 40 N -0.58 0.40 0.06 0.41 0.04 -1.84 0.50 116.94 115.93 1qgh h PHE 40 Ca 0.05 0.02 -0.00 0.00 2.80 0.00 0.00 57.97 60.84 1qgh h PHE 40 Cb 0.67 -0.10 0.00 0.00 2.20 0.00 0.00 35.95 38.72 1qgh h PHE 40 CO -0.49 0.15 -0.03 0.00 -0.60 0.00 0.00 178.31 177.34 1qgh h THR 41 N 0.43 1.16 -0.07 -1.55 1.03 -1.85 -2.39 112.91 109.67 1qgh h THR 41 Ca 0.25 -0.77 -0.10 0.00 -0.01 0.00 0.00 66.41 65.78 1qgh h THR 41 Cb 0.24 1.66 -0.01 0.00 -1.07 0.00 0.00 68.15 68.97 1qgh h THR 41 CO -0.22 0.19 -0.40 -0.07 -0.01 0.00 0.00 175.52 175.01 1qgh h LEU 42 N -0.43 0.14 -0.42 0.00 4.07 -1.02 -0.47 115.31 117.19 1qgh h LEU 42 Ca -0.01 -0.06 0.02 0.00 0.08 0.00 0.00 57.88 57.92 1qgh h LEU 42 Cb 0.38 -0.04 -0.03 0.00 1.08 0.00 0.00 40.66 42.05 1qgh h LEU 42 CO 0.01 0.53 0.23 -0.74 -1.08 0.00 0.00 178.44 177.40 1qgh h HIS 43 N 0.12 0.44 -0.31 1.13 2.76 0.15 0.03 115.15 119.47 1qgh h HIS 43 Ca 0.01 0.02 -0.18 0.00 -2.20 0.00 0.00 60.37 58.02 1qgh h HIS 43 Cb 0.76 -0.14 -0.00 0.00 1.55 0.00 0.00 27.41 29.58 1qgh h HIS 43 CO 0.01 0.25 -0.51 0.93 -1.30 0.00 0.00 177.93 177.31 1qgh h GLU 44 N 0.47 0.88 -0.60 5.26 5.08 -1.16 -2.79 114.58 121.73 1qgh h GLU 44 Ca 0.17 -0.53 0.07 0.00 -1.00 0.00 0.00 59.36 58.07 1qgh h GLU 44 Cb 0.04 0.05 -0.04 0.00 0.50 0.00 0.00 28.75 29.30 1qgh h GLU 44 CO -0.09 1.17 0.40 -0.22 -1.00 0.00 0.00 179.01 179.27 1qgh h LYS 45 N 0.69 0.51 -0.24 2.33 1.63 -0.57 0.97 116.57 121.89 1qgh h LYS 45 Ca 0.03 -0.03 -0.12 0.00 -0.85 0.00 0.00 60.65 59.68 1qgh h LYS 45 Cb 1.11 -0.12 -0.01 0.00 -0.60 0.00 0.00 32.23 32.61 1qgh h LYS 45 CO 0.11 0.34 -0.36 0.52 -3.45 0.00 0.00 179.45 176.62 1qgh h MET 46 N 0.53 0.52 -1.00 1.90 2.86 -0.75 -0.94 114.93 118.05 1qgh h MET 46 Ca 0.26 -0.24 0.03 0.00 -2.06 0.00 0.00 59.70 57.70 1qgh h MET 46 Cb 0.36 -0.01 -0.06 0.00 0.06 0.00 0.00 31.60 31.96 1qgh h MET 46 CO -0.08 0.80 0.65 -0.44 1.06 0.00 0.00 176.91 178.91 1qgh h ASP 47 N 0.44 1.09 -0.46 1.22 3.32 -0.58 0.33 116.42 121.78 1qgh h ASP 47 Ca 0.05 -0.01 -0.11 0.00 0.02 0.00 0.00 57.03 56.97 1qgh h ASP 47 Cb 0.83 -0.25 -0.01 0.00 0.22 0.00 0.00 39.33 40.11 1qgh h ASP 47 CO 0.07 0.75 -0.15 0.44 -1.72 0.00 0.00 179.24 178.63 1qgh h ASP 48 N 1.27 0.93 -0.63 6.45 3.32 -0.89 -1.32 116.42 125.54 1qgh h ASP 48 Ca 0.39 -0.38 -0.07 0.00 0.02 0.00 0.00 57.03 57.00 1qgh h ASP 48 Cb -0.02 -0.25 -0.03 0.00 0.22 0.00 0.00 39.33 39.25 1qgh h ASP 48 CO -0.12 1.09 0.14 -0.07 -1.72 0.00 0.00 179.24 178.56 1qgh h LEU 49 N 0.75 0.97 -0.03 1.55 4.07 -0.51 -0.66 115.31 121.45 1qgh h LEU 49 Ca 0.11 -0.24 0.03 0.00 0.08 0.00 0.00 57.88 57.86 1qgh h LEU 49 Cb 0.71 -0.26 -0.04 0.00 1.08 0.00 0.00 40.66 42.16 1qgh h LEU 49 CO 0.05 0.96 -0.16 0.22 -1.08 0.00 0.00 178.44 178.43 1qgh h TYR 50 N 0.93 -0.42 -0.60 1.13 5.03 0.09 0.55 116.97 123.69 1qgh h TYR 50 Ca 0.20 0.02 -0.07 0.00 2.58 0.00 0.00 58.73 61.46 1qgh h TYR 50 Cb 0.38 0.19 -0.03 0.00 1.55 0.00 0.00 36.73 38.83 1qgh h TYR 50 CO 0.03 -0.23 0.11 0.77 -1.32 0.00 0.00 178.16 177.52 1qgh h SER 51 N -0.25 0.91 -0.27 -2.11 0.02 -1.13 -1.61 113.55 109.12 1qgh h SER 51 Ca 0.06 -0.19 -0.05 0.00 -0.84 0.00 0.00 61.79 60.77 1qgh h SER 51 Cb 0.33 -0.24 -0.01 0.00 0.14 0.00 0.00 62.40 62.63 1qgh h SER 51 CO -0.18 0.91 -0.04 -0.08 -1.14 0.00 0.00 176.83 176.29 1qgh h GLU 52 N 0.91 0.50 0.00 3.45 4.81 -0.38 -1.69 114.58 122.19 1qgh h GLU 52 Ca 0.19 -0.18 -0.07 0.00 -0.13 0.00 0.00 59.36 59.17 1qgh h GLU 52 Cb 0.38 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.71 1qgh h GLU 52 CO 0.01 0.70 -0.32 0.74 -0.73 0.00 0.00 179.01 179.40 1qgh h PHE 53 N 0.26 0.00 -0.38 0.92 0.04 -0.91 -1.17 116.94 115.70 1qgh h PHE 53 Ca 0.07 0.00 -0.11 0.00 2.80 0.00 0.00 57.97 60.73 1qgh h PHE 53 Cb 0.50 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 38.64 1qgh h PHE 53 CO 0.05 0.32 -0.21 0.78 -0.60 0.00 0.00 178.31 178.65 1qgh h GLY 54 N 1.73 0.80 1.71 -1.45 0.00 -1.18 0.32 103.07 105.00 1qgh h GLY 54 Ca -0.00 -0.67 -0.19 0.00 0.00 0.00 0.00 47.33 46.47 1qgh h GLY 54 CO 0.04 0.61 -0.81 0.83 0.00 0.00 0.00 176.54 177.22 1qgh h GLU 55 N 0.65 0.27 -0.68 4.80 5.08 -0.61 -1.97 114.58 122.13 1qgh h GLU 55 Ca 0.09 -0.26 0.01 0.00 -1.00 0.00 0.00 59.36 58.21 1qgh h GLU 55 Cb 0.70 0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.98 1qgh h GLU 55 CO 0.05 0.94 0.45 1.96 -1.00 0.00 0.00 179.01 181.41 1qgh h GLN 56 N 0.17 0.88 0.28 2.33 4.20 -0.59 -1.64 115.11 120.75 1qgh h GLN 56 Ca -0.04 -0.05 -0.00 0.00 0.06 0.00 0.00 58.65 58.61 1qgh h GLN 56 Cb 1.40 -0.20 -0.01 0.00 0.30 0.00 0.00 27.48 28.97 1qgh h GLN 56 CO 0.13 0.59 -0.21 1.98 -0.67 0.00 0.00 178.83 180.65 1qgh h MET 57 N 0.91 -0.47 -0.48 1.46 4.05 -0.74 0.18 114.93 119.84 1qgh h MET 57 Ca 0.25 0.03 0.01 0.00 -0.28 0.00 0.00 59.70 59.71 1qgh h MET 57 Cb -0.09 0.11 -0.02 0.00 -0.80 0.00 0.00 31.60 30.79 1qgh h MET 57 CO -0.06 -0.31 0.32 0.22 0.23 0.00 0.00 176.91 177.30 1qgh h ASP 58 N -0.49 0.54 -0.31 1.39 3.58 -1.15 -1.13 116.42 118.85 1qgh h ASP 58 Ca -0.02 -0.01 -0.16 0.00 0.42 0.00 0.00 57.03 57.25 1qgh h ASP 58 Cb 0.43 -0.13 -0.00 0.00 1.72 0.00 0.00 39.33 41.34 1qgh h ASP 58 CO -0.00 0.39 -0.45 -0.33 -2.88 0.00 0.00 179.24 175.97 1qgh h GLU 59 N 0.64 0.86 -0.10 0.28 5.08 -0.83 0.96 114.58 121.46 1qgh h GLU 59 Ca 0.18 -0.50 -0.01 0.00 -1.00 0.00 0.00 59.36 58.03 1qgh h GLU 59 Cb -0.06 0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.23 1qgh h GLU 59 CO -0.04 1.14 0.03 0.28 -1.00 0.00 0.00 179.01 179.43 1qgh h VAL 60 N 0.64 1.17 -1.00 3.13 2.07 -0.13 0.15 116.25 122.28 1qgh h VAL 60 Ca 0.03 -0.51 0.02 0.00 0.82 0.00 0.00 66.70 67.06 1qgh h VAL 60 Cb 1.05 1.31 -0.05 0.00 -1.52 0.00 0.00 31.29 32.08 1qgh h VAL 60 CO 0.10 0.15 0.66 0.00 0.02 0.00 0.00 177.57 178.50 1qgh h ALA 61 N 0.85 1.29 -0.01 1.67 0.00 -1.08 0.25 119.26 122.24 1qgh h ALA 61 Ca 0.03 -0.06 -0.12 0.00 0.00 0.00 0.00 54.91 54.77 1qgh h ALA 61 Cb 0.20 -0.39 -0.02 0.00 0.00 0.00 0.00 17.79 17.59 1qgh h ALA 61 CO -0.00 0.62 -0.55 0.93 0.00 0.00 0.00 179.25 180.25 1qgh h GLU 62 N 1.33 0.02 -0.16 0.00 5.08 -0.62 -1.28 114.58 118.94 1qgh h GLU 62 Ca 0.38 -0.01 -0.14 0.00 -1.00 0.00 0.00 59.36 58.59 1qgh h GLU 62 Cb -0.10 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.14 1qgh h GLU 62 CO -0.10 0.56 -0.48 -0.09 -1.00 0.00 0.00 179.01 177.91 1qgh h ARG 63 N 0.02 0.41 -0.12 2.33 9.65 0.69 -0.82 114.38 126.55 1qgh h ARG 63 Ca -0.00 -0.23 -0.02 0.00 -1.10 0.00 0.00 59.98 58.62 1qgh h ARG 63 Cb 0.97 0.01 -0.00 0.00 -1.39 0.00 0.00 29.97 29.56 1qgh h ARG 63 CO 0.07 0.81 -0.00 1.25 2.80 0.00 0.00 179.97 184.90 1qgh h LEU 64 N 0.33 0.21 -0.80 3.80 5.85 -0.61 -1.78 115.31 122.32 1qgh h LEU 64 Ca 0.02 -0.32 0.01 0.00 0.84 0.00 0.00 57.88 58.43 1qgh h LEU 64 Cb 0.97 -0.06 -0.04 0.00 0.37 0.00 0.00 40.66 41.90 1qgh h LEU 64 CO 0.08 0.47 0.53 0.25 -0.34 0.00 0.00 178.44 179.43 1qgh h LEU 65 N -0.06 0.92 -1.75 2.25 5.85 -1.11 0.80 115.31 122.19 1qgh h LEU 65 Ca 0.03 -0.03 -0.01 0.00 0.84 0.00 0.00 57.88 58.71 1qgh h LEU 65 Cb 0.37 -0.23 -0.00 0.00 0.37 0.00 0.00 40.66 41.17 1qgh h LEU 65 CO 0.01 0.67 -0.07 0.00 -0.34 0.00 0.00 178.44 178.71 1qgh h ALA 66 N 1.29 1.07 -0.65 1.25 0.00 -0.84 -1.12 119.26 120.26 1qgh h ALA 66 Ca 0.29 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 55.14 1qgh h ALA 66 Cb -0.12 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.66 1qgh h ALA 66 CO -0.06 0.08 0.00 0.44 0.00 0.00 0.00 179.25 179.71 1qgh n ILE 67 N -3.26 1.97 -0.47 0.00 -5.35 -0.68 -4.90 119.36 106.66 1qgh n ILE 67 Ca -0.01 -1.21 0.00 0.00 -0.27 0.00 0.00 62.75 61.26 1qgh n ILE 67 Cb 0.27 0.06 0.00 0.00 -1.74 0.00 0.00 39.64 38.23 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 1.09 0.73 1.47 3.28 0.00 -0.43 -5.07 105.19 106.27 1qgh n GLY 68 Ca 0.26 -0.33 -0.08 0.00 0.00 0.00 0.00 46.02 45.87 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 -2.47 1.00 2.64 -0.02 0.00 0.27 -4.96 105.19 101.65 1qgh n GLY 69 Ca 0.00 -2.02 -0.24 0.00 0.00 0.00 0.00 46.02 43.76 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 -2.50 2.40 0.57 1.61 0.01 -1.26 -4.16 113.70 110.36 1qgh s SER 70 Ca 0.25 -0.77 -0.19 0.00 1.31 0.00 0.00 55.95 56.55 1qgh s SER 70 Cb -0.02 -0.00 -0.05 0.00 0.21 0.00 0.00 66.02 66.16 1qgh s SER 70 CO 0.16 -0.38 1.15 -2.16 0.41 0.00 0.00 173.24 172.42 1qgh s PRO 71 N 2.21 3.18 0.64 12.44 0.04 -1.26 -4.96 135.00 147.28 1qgh s PRO 71 Ca 0.07 1.66 -0.18 0.00 0.04 0.00 0.00 61.00 62.59 1qgh s PRO 71 Cb -0.16 -1.98 -0.01 0.00 0.04 0.00 0.00 34.50 32.40 1qgh s PRO 71 CO -0.23 -1.00 1.25 -0.06 0.04 0.00 0.00 177.00 176.99 1qgh s PHE 72 N -1.76 2.20 -0.29 0.56 0.08 -1.26 -4.95 117.98 112.57 1qgh s PHE 72 Ca 0.74 1.51 0.17 0.00 0.12 0.00 0.00 56.93 59.47 1qgh s PHE 72 Cb -0.26 -3.57 0.43 0.00 -0.57 0.00 0.00 43.02 39.05 1qgh s PHE 72 CO 0.30 -2.58 1.34 -1.13 -0.10 0.00 0.00 175.22 173.05 1qgh n SER 73 N -1.90 -0.18 -3.75 1.36 3.41 -1.26 -4.97 113.62 106.33 1qgh n SER 73 Ca 0.15 -2.13 -0.13 0.00 -0.26 0.00 0.00 58.87 56.50 1qgh n SER 73 Cb 0.49 0.19 -0.09 0.00 -0.26 0.00 0.00 64.21 64.54 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 -1.43 0.04 0.33 6.66 -4.23 -1.26 -5.03 115.64 110.73 1qgh s THR 74 Ca 0.16 -0.36 0.07 0.00 -1.18 0.00 0.00 61.69 60.38 1qgh s THR 74 Cb 0.38 -0.60 0.31 0.00 1.34 0.00 0.00 72.50 73.93 1qgh s THR 74 CO -0.09 -0.20 1.86 -0.07 -0.54 0.00 0.00 174.62 175.58 1qgh h LEU 75 N 4.19 0.73 -0.24 4.79 4.07 -1.98 -0.55 115.31 126.31 1qgh h LEU 75 Ca -0.29 0.05 -0.00 0.00 0.08 0.00 0.00 57.88 57.71 1qgh h LEU 75 Cb 1.18 -0.10 -0.01 0.00 1.08 0.00 0.00 40.66 42.81 1qgh h LEU 75 CO 0.38 0.37 0.13 0.50 -1.08 0.00 0.00 178.44 178.73 1qgh h LYS 76 N 0.77 0.33 -0.91 1.13 3.64 -1.99 0.35 116.57 119.90 1qgh h LYS 76 Ca 0.47 -0.04 -0.01 0.00 -1.27 0.00 0.00 60.65 59.79 1qgh h LYS 76 Cb 0.67 -0.07 -0.04 0.00 -0.41 0.00 0.00 32.23 32.38 1qgh h LYS 76 CO -0.23 0.30 0.51 0.93 -2.27 0.00 0.00 179.45 178.70 1qgh h GLU 77 N 0.28 1.26 0.20 1.90 5.08 -1.56 -0.23 114.58 121.51 1qgh h GLU 77 Ca 0.08 -0.14 -0.01 0.00 -1.00 0.00 0.00 59.36 58.30 1qgh h GLU 77 Cb 0.07 -0.25 -0.00 0.00 0.50 0.00 0.00 28.75 29.06 1qgh h GLU 77 CO -0.01 0.91 -0.12 0.74 -1.00 0.00 0.00 179.01 179.53 1qgh h PHE 78 N 1.27 -0.30 -0.67 4.33 0.04 -0.42 -0.35 116.94 120.84 1qgh h PHE 78 Ca 0.32 -0.00 0.09 0.00 2.80 0.00 0.00 57.97 61.18 1qgh h PHE 78 Cb 0.00 0.10 -0.07 0.00 2.20 0.00 0.00 35.95 38.19 1qgh h PHE 78 CO 0.01 -0.18 0.30 -0.07 -0.60 0.00 0.00 178.31 177.77 1qgh h LEU 79 N -0.30 0.37 -1.35 1.54 3.38 -0.03 0.97 115.31 119.87 1qgh h LEU 79 Ca -0.02 0.07 -0.06 0.00 0.09 0.00 0.00 57.88 57.95 1qgh h LEU 79 Cb 0.25 0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.00 1qgh h LEU 79 CO 0.03 0.21 -0.27 -0.33 0.09 0.00 0.00 178.44 178.17 1qgh h GLU 80 N 0.52 0.08 -0.00 1.13 5.08 -0.70 -3.28 114.58 117.42 1qgh h GLU 80 Ca 0.33 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.67 1qgh h GLU 80 Cb 0.38 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.62 1qgh h GLU 80 CO -0.28 0.35 -0.62 0.09 -1.00 0.00 0.00 179.01 177.55 1qgh n ASN 81 N -4.19 0.65 -4.77 1.42 4.13 -0.17 -5.02 115.26 107.32 1qgh n ASN 81 Ca -0.02 -0.83 -0.40 0.00 1.68 0.00 0.00 54.58 55.02 1qgh n ASN 81 Cb 0.34 0.98 -0.02 0.00 -1.54 0.00 0.00 39.78 39.55 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 -2.24 3.35 -0.21 5.41 0.00 0.22 -4.83 121.76 123.46 1qgh s ALA 82 Ca 0.05 1.17 0.22 0.00 0.00 0.00 0.00 51.96 53.40 1qgh s ALA 82 Cb 0.10 -3.45 -0.04 0.00 0.00 0.00 0.00 23.12 19.73 1qgh s ALA 82 CO 0.54 -0.65 0.98 -1.13 0.00 0.00 0.00 175.76 175.50 1qgh n SER 83 N 0.47 0.80 -4.73 0.00 3.41 -1.26 -4.88 113.62 107.42 1qgh n SER 83 Ca 0.02 0.32 -0.41 0.00 -0.26 0.00 0.00 58.87 58.53 1qgh n SER 83 Cb 0.43 0.50 -0.03 0.00 -0.26 0.00 0.00 64.21 64.85 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 -3.32 3.29 0.08 -3.33 1.01 -1.26 -5.01 120.40 111.86 1qgh s VAL 84 Ca -0.01 1.04 -0.03 0.00 0.00 0.00 0.00 61.98 62.98 1qgh s VAL 84 Cb 0.10 -3.67 -0.05 0.00 0.00 0.00 0.00 36.38 32.76 1qgh s VAL 84 CO 0.80 0.15 0.28 -1.61 0.00 0.00 0.00 175.10 174.72 1qgh s GLU 85 N 0.04 3.53 0.17 2.72 0.41 -1.26 -5.00 118.70 119.31 1qgh s GLU 85 Ca 0.57 -0.24 0.02 0.00 -0.41 0.00 0.00 54.97 54.92 1qgh s GLU 85 Cb -0.36 -2.98 -0.05 0.00 -1.78 0.00 0.00 34.13 28.97 1qgh s GLU 85 CO 0.37 0.57 -0.01 -1.83 -0.49 0.00 0.00 175.26 173.87 1qgh s GLU 86 N -2.40 1.11 -0.27 1.61 -1.05 -1.26 -5.02 118.70 111.41 1qgh s GLU 86 Ca 0.36 -1.53 -0.23 0.00 -0.15 0.00 0.00 54.97 53.42 1qgh s GLU 86 Cb -0.13 -0.31 0.07 0.00 -0.44 0.00 0.00 34.13 33.32 1qgh s GLU 86 CO 0.24 -0.11 0.72 0.00 0.95 0.00 0.00 175.26 177.07 1qgh s ALA 87 N -3.62 -1.81 0.60 -0.84 0.00 -1.26 -5.14 121.76 109.69 1qgh s ALA 87 Ca 0.23 2.10 -0.19 0.00 0.00 0.00 0.00 51.96 54.10 1qgh s ALA 87 Cb 0.06 -1.24 -0.05 0.00 0.00 0.00 0.00 23.12 21.89 1qgh s ALA 87 CO 0.04 -0.34 0.98 -0.35 0.00 0.00 0.00 175.76 176.08 1qgh n PRO 88 N 2.98 0.93 -3.29 0.00 -0.04 -1.26 -4.90 135.00 129.42 1qgh n PRO 88 Ca -0.15 0.36 -0.43 0.00 -0.04 0.00 0.00 63.50 63.24 1qgh n PRO 88 Cb 0.56 -2.18 -0.08 0.00 -0.04 0.00 0.00 33.50 31.76 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 -1.50 3.16 -0.02 0.54 6.14 -1.26 -4.83 117.35 119.58 1qgh s TYR 89 Ca 0.75 -0.39 -0.04 0.00 0.64 0.00 0.00 57.07 58.04 1qgh s TYR 89 Cb -0.42 -2.99 -0.01 0.00 0.42 0.00 0.00 41.96 38.96 1qgh s TYR 89 CO 0.47 -0.74 -0.08 0.25 0.64 0.00 0.00 175.55 176.09 1qgh n THR 90 N 5.47 0.60 -2.61 4.34 -2.24 -1.26 -4.99 114.28 113.60 1qgh n THR 90 Ca -0.07 0.27 -0.33 0.00 -2.27 0.00 0.00 64.05 61.65 1qgh n THR 90 Cb 0.47 -1.59 -0.05 0.00 -2.10 0.00 0.00 70.33 67.07 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 -1.65 3.98 -0.09 -0.78 2.20 -1.26 -4.98 119.74 117.16 1qgh s LYS 91 Ca -0.07 1.18 -0.23 0.00 -0.36 0.00 0.00 55.97 56.49 1qgh s LYS 91 Cb 0.01 -2.13 -0.03 0.00 -1.51 0.00 0.00 37.83 34.16 1qgh s LYS 91 CO 0.10 -0.26 0.71 -2.14 -0.36 0.00 0.00 175.35 173.41 1qgh s PRO 92 N -3.39 4.40 0.42 4.03 0.02 -1.26 -5.05 135.00 134.17 1qgh s PRO 92 Ca 0.63 0.88 0.08 0.00 0.02 0.00 0.00 61.00 62.61 1qgh s PRO 92 Cb -0.12 -3.48 -0.01 0.00 0.02 0.00 0.00 34.50 30.91 1qgh s PRO 92 CO 0.20 -0.02 0.41 0.15 -0.33 0.00 0.00 177.00 177.40 1qgh s LYS 93 N 1.11 2.56 0.33 5.54 1.02 -1.26 -5.14 119.74 123.90 1qgh s LYS 93 Ca 0.37 -1.51 -0.09 0.00 0.02 0.00 0.00 55.97 54.76 1qgh s LYS 93 Cb -0.17 -2.42 -0.06 0.00 -0.52 0.00 0.00 37.83 34.65 1qgh s LYS 93 CO 0.17 -0.22 0.66 0.99 -0.92 0.00 0.00 175.35 176.02 1qgh s THR 94 N -2.47 4.88 0.20 2.17 2.01 -1.26 -4.87 115.64 116.31 1qgh s THR 94 Ca 0.49 0.43 -0.14 0.00 0.31 0.00 0.00 61.69 62.77 1qgh s THR 94 Cb -0.04 -3.70 0.18 0.00 0.01 0.00 0.00 72.50 68.95 1qgh s THR 94 CO 0.29 -0.36 1.65 -0.03 -0.69 0.00 0.00 174.62 175.48 1qgh h MET 95 N 1.68 0.02 -0.92 4.92 4.05 -2.00 0.38 114.93 123.08 1qgh h MET 95 Ca -0.47 -0.00 0.01 0.00 -0.28 0.00 0.00 59.70 58.96 1qgh h MET 95 Cb 1.18 -0.01 -0.05 0.00 -0.80 0.00 0.00 31.60 31.93 1qgh h MET 95 CO 0.66 0.02 0.60 -0.44 0.23 0.00 0.00 176.91 177.97 1qgh h ASP 96 N 0.02 1.04 -0.65 1.39 5.19 -1.95 0.61 116.42 122.07 1qgh h ASP 96 Ca 0.27 -0.02 -0.04 0.00 -0.62 0.00 0.00 57.03 56.62 1qgh h ASP 96 Cb 0.42 -0.25 -0.03 0.00 0.18 0.00 0.00 39.33 39.65 1qgh h ASP 96 CO -0.55 0.74 0.26 1.56 -3.12 0.00 0.00 179.24 178.14 1qgh h GLN 97 N 1.22 0.96 -0.21 3.56 4.20 -0.91 0.19 115.11 124.13 1qgh h GLN 97 Ca 0.34 -0.17 -0.01 0.00 0.06 0.00 0.00 58.65 58.87 1qgh h GLN 97 Cb -0.11 -0.16 -0.01 0.00 0.30 0.00 0.00 27.48 27.50 1qgh h GLN 97 CO -0.08 0.81 0.08 -0.07 -0.67 0.00 0.00 178.83 178.89 1qgh h LEU 98 N 0.91 0.29 -1.13 1.46 3.38 0.76 -1.44 115.31 119.54 1qgh h LEU 98 Ca 0.22 -0.17 -0.03 0.00 0.09 0.00 0.00 57.88 57.99 1qgh h LEU 98 Cb 0.20 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 40.84 1qgh h LEU 98 CO -0.02 0.38 0.28 0.24 0.09 0.00 0.00 178.44 179.41 1qgh h MET 99 N 0.18 0.89 -0.21 1.13 2.86 0.38 -0.25 114.93 119.90 1qgh h MET 99 Ca 0.07 -0.13 -0.07 0.00 -2.06 0.00 0.00 59.70 57.52 1qgh h MET 99 Cb 0.19 -0.16 -0.01 0.00 0.06 0.00 0.00 31.60 31.67 1qgh h MET 99 CO -0.01 0.71 -0.17 0.93 1.06 0.00 0.00 176.91 179.43 1qgh h GLU 100 N 0.88 0.36 -0.09 1.72 5.08 -0.22 0.15 114.58 122.47 1qgh h GLU 100 Ca 0.21 -0.10 -0.02 0.00 -1.00 0.00 0.00 59.36 58.45 1qgh h GLU 100 Cb 0.13 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.33 1qgh h GLU 100 CO -0.02 0.52 -0.03 0.22 -1.00 0.00 0.00 179.01 178.70 1qgh h ASP 101 N 0.33 0.19 -0.22 1.42 3.58 -0.18 -1.23 116.42 120.31 1qgh h ASP 101 Ca 0.06 -0.39 0.06 0.00 0.42 0.00 0.00 57.03 57.18 1qgh h ASP 101 Cb 0.49 -0.05 -0.07 0.00 1.72 0.00 0.00 39.33 41.43 1qgh h ASP 101 CO 0.03 0.53 -0.22 0.25 -2.88 0.00 0.00 179.24 176.95 1qgh h LEU 102 N -0.16 -0.72 -1.44 2.28 6.46 -0.58 -0.81 115.31 120.35 1qgh h LEU 102 Ca 0.02 0.13 -0.00 0.00 -0.12 0.00 0.00 57.88 57.91 1qgh h LEU 102 Cb 0.46 0.34 -0.02 0.00 -0.73 0.00 0.00 40.66 40.70 1qgh h LEU 102 CO 0.01 -0.26 0.30 0.58 -0.62 0.00 0.00 178.44 178.44 1qgh h VAL 103 N -0.24 1.15 -0.53 1.05 2.07 -0.67 -0.72 116.25 118.36 1qgh h VAL 103 Ca 0.13 -0.33 -0.05 0.00 0.82 0.00 0.00 66.70 67.27 1qgh h VAL 103 Cb 0.44 0.44 -0.02 0.00 -1.52 0.00 0.00 31.29 30.63 1qgh h VAL 103 CO -0.36 0.15 0.14 1.23 0.02 0.00 0.00 177.57 178.75 1qgh h GLY 104 N 0.73 0.90 1.47 2.17 0.00 -0.06 0.21 103.07 108.51 1qgh h GLY 104 Ca 0.18 -0.56 -0.08 0.00 0.00 0.00 0.00 47.33 46.87 1qgh h GLY 104 CO -0.03 0.52 -0.12 -0.84 0.00 0.00 0.00 176.54 176.07 1qgh h THR 105 N 0.74 1.25 -0.44 4.70 2.02 -0.36 0.26 112.91 121.07 1qgh h THR 105 Ca 0.17 -1.10 -0.06 0.00 0.77 0.00 0.00 66.41 66.19 1qgh h THR 105 Cb 0.32 1.10 -0.02 0.00 -1.74 0.00 0.00 68.15 67.81 1qgh h THR 105 CO -0.00 0.37 0.05 -0.07 0.37 0.00 0.00 175.52 176.24 1qgh h LEU 106 N 0.58 0.72 -1.25 2.58 3.38 -0.40 -0.50 115.31 120.40 1qgh h LEU 106 Ca 0.10 -0.27 -0.00 0.00 0.09 0.00 0.00 57.88 57.80 1qgh h LEU 106 Cb 0.54 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 41.07 1qgh h LEU 106 CO 0.03 0.81 0.41 -0.33 0.09 0.00 0.00 178.44 179.46 1qgh h GLU 107 N 0.60 0.92 -0.48 1.13 5.08 0.12 0.23 114.58 122.18 1qgh h GLU 107 Ca 0.13 -0.08 -0.02 0.00 -1.00 0.00 0.00 59.36 58.39 1qgh h GLU 107 Cb 0.41 -0.20 -0.02 0.00 0.50 0.00 0.00 28.75 29.44 1qgh h GLU 107 CO 0.01 0.64 0.21 1.25 -1.00 0.00 0.00 179.01 180.12 1qgh h LEU 108 N 0.94 0.64 -0.61 1.33 6.46 -0.18 -0.84 115.31 123.05 1qgh h LEU 108 Ca 0.25 -0.15 -0.03 0.00 -0.12 0.00 0.00 57.88 57.83 1qgh h LEU 108 Cb -0.04 -0.17 -0.03 0.00 -0.73 0.00 0.00 40.66 39.69 1qgh h LEU 108 CO -0.05 0.62 0.28 -0.07 -0.62 0.00 0.00 178.44 178.60 1qgh h LEU 109 N 0.63 0.81 -0.04 2.25 3.38 -0.36 0.06 115.31 122.04 1qgh h LEU 109 Ca 0.16 -0.14 0.04 0.00 0.09 0.00 0.00 57.88 58.03 1qgh h LEU 109 Cb 0.16 -0.21 -0.05 0.00 0.09 0.00 0.00 40.66 40.66 1qgh h LEU 109 CO -0.02 0.73 -0.22 -0.09 0.09 0.00 0.00 178.44 178.93 1qgh h ARG 110 N 0.84 -0.32 -0.68 1.13 2.43 -0.28 0.49 114.38 117.99 1qgh h ARG 110 Ca 0.21 0.02 -0.03 0.00 -0.81 0.00 0.00 59.98 59.37 1qgh h ARG 110 Cb 0.14 0.07 -0.03 0.00 -0.42 0.00 0.00 29.97 29.73 1qgh h ARG 110 CO -0.02 -0.21 0.32 -0.44 -1.51 0.00 0.00 179.97 178.10 1qgh h ASP 111 N -0.33 0.90 -0.26 -3.80 3.32 -0.80 -0.29 116.42 115.17 1qgh h ASP 111 Ca 0.07 -0.14 -0.13 0.00 0.02 0.00 0.00 57.03 56.85 1qgh h ASP 111 Cb 0.43 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.74 1qgh h ASP 111 CO -0.23 0.79 -0.32 -0.33 -1.72 0.00 0.00 179.24 177.43 1qgh h GLU 112 N 0.95 0.78 -0.97 3.56 5.08 -0.30 -2.46 114.58 121.21 1qgh h GLU 112 Ca 0.23 -0.36 0.02 0.00 -1.00 0.00 0.00 59.36 58.25 1qgh h GLU 112 Cb 0.14 -0.01 -0.05 0.00 0.50 0.00 0.00 28.75 29.33 1qgh h GLU 112 CO -0.03 0.99 0.64 1.88 -1.00 0.00 0.00 179.01 181.49 1qgh h TYR 113 N 0.66 1.20 -0.87 4.33 -1.99 0.74 0.41 116.97 121.45 1qgh h TYR 113 Ca 0.07 0.03 0.13 0.00 2.00 0.00 0.00 58.73 60.96 1qgh h TYR 113 Cb 0.86 -0.40 -0.09 0.00 2.00 0.00 0.00 36.73 39.10 1qgh h TYR 113 CO 0.05 0.72 0.49 -0.22 -0.00 0.00 0.00 178.16 179.19 1qgh h LYS 114 N 1.27 0.72 -0.19 4.88 1.63 -0.64 0.76 116.57 125.00 1qgh h LYS 114 Ca 0.37 -0.04 -0.01 0.00 -0.85 0.00 0.00 60.65 60.12 1qgh h LYS 114 Cb -0.07 -0.16 -0.01 0.00 -0.60 0.00 0.00 32.23 31.39 1qgh h LYS 114 CO -0.10 0.48 0.07 1.96 -3.45 0.00 0.00 179.45 178.41 1qgh h GLN 115 N 0.74 0.29 -0.67 1.90 1.08 -0.59 -1.76 115.11 116.10 1qgh h GLN 115 Ca 0.45 -0.05 -0.00 0.00 -1.45 0.00 0.00 58.65 57.60 1qgh h GLN 115 Cb 0.54 -0.05 -0.03 0.00 -0.05 0.00 0.00 27.48 27.89 1qgh h GLN 115 CO -0.31 0.36 0.42 0.78 -0.95 0.00 0.00 178.83 179.13 1qgh h GLY 116 N 0.15 0.96 0.73 3.46 0.00 0.67 -1.61 103.07 107.43 1qgh h GLY 116 Ca 0.06 -0.38 0.00 0.00 0.00 0.00 0.00 47.33 47.01 1qgh h GLY 116 CO -0.00 0.37 -0.22 -2.22 0.00 0.00 0.00 176.54 174.46 1qgh h ILE 117 N 0.92 0.52 -0.75 2.60 2.04 0.11 -1.00 117.51 121.94 1qgh h ILE 117 Ca 0.24 0.00 0.11 0.00 1.00 0.00 0.00 64.86 66.21 1qgh h ILE 117 Cb -0.06 0.52 -0.08 0.00 -0.74 0.00 0.00 36.82 36.46 1qgh h ILE 117 CO -0.05 0.00 0.37 -0.33 0.00 0.00 0.00 178.15 178.14 1qgh h GLU 118 N -0.47 0.58 0.58 2.37 5.08 -1.03 0.24 114.58 121.93 1qgh h GLU 118 Ca -0.00 -0.03 -0.03 0.00 -1.00 0.00 0.00 59.36 58.30 1qgh h GLU 118 Cb 0.45 -0.13 0.01 0.00 0.50 0.00 0.00 28.75 29.57 1qgh h GLU 118 CO -0.06 0.38 -0.28 1.25 -1.00 0.00 0.00 179.01 179.31 1qgh h LEU 119 N 0.60 -0.66 -1.55 1.33 5.85 -0.92 0.30 115.31 120.26 1qgh h LEU 119 Ca 0.38 0.02 0.04 0.00 0.84 0.00 0.00 57.88 59.17 1qgh h LEU 119 Cb 0.45 0.17 -0.03 0.00 0.37 0.00 0.00 40.66 41.62 1qgh h LEU 119 CO -0.30 -0.47 0.36 0.74 -0.34 0.00 0.00 178.44 178.43 1qgh h THR 120 N -0.79 1.03 -0.04 1.05 2.02 -0.86 1.89 112.91 117.21 1qgh h THR 120 Ca -0.08 -0.20 -0.03 0.00 0.77 0.00 0.00 66.41 66.87 1qgh h THR 120 Cb 0.60 0.40 0.00 0.00 -1.74 0.00 0.00 68.15 67.42 1qgh h THR 120 CO 0.13 0.11 -0.10 -0.78 0.37 0.00 0.00 175.52 175.25 1qgh h ASP 121 N 0.58 0.15 -0.62 4.18 1.82 0.55 -1.41 116.42 121.66 1qgh h ASP 121 Ca 0.23 -0.60 -0.04 0.00 -0.39 0.00 0.00 57.03 56.23 1qgh h ASP 121 Cb 0.18 -0.04 -0.03 0.00 0.68 0.00 0.00 39.33 40.12 1qgh h ASP 121 CO -0.06 0.73 0.23 0.11 -1.61 0.00 0.00 179.24 178.63 1qgh h LYS 122 N -0.41 0.94 0.00 0.28 1.57 0.14 -2.60 116.57 116.49 1qgh h LYS 122 Ca -0.00 -0.18 0.00 0.00 -1.87 0.00 0.00 60.65 58.60 1qgh h LYS 122 Cb 0.71 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.87 1qgh h LYS 122 CO 0.02 0.81 0.00 0.39 -0.57 0.00 0.00 179.45 180.10 1qgh n GLU 123 N -4.42 0.25 -0.93 3.15 1.02 0.62 -4.90 120.64 115.44 1qgh n GLU 123 Ca 0.04 0.12 0.00 0.00 -0.02 0.00 0.00 57.16 57.30 1qgh n GLU 123 Cb 0.18 -1.50 0.00 0.00 -0.02 0.00 0.00 31.44 30.10 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 -0.16 0.78 3.50 0.62 0.00 -0.68 -4.98 105.19 104.27 1qgh n GLY 124 Ca 0.07 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.66 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 -2.57 6.88 0.22 1.61 -1.08 -0.62 -4.80 116.67 116.31 1qgh s ASP 125 Ca 0.00 -2.53 -0.09 0.00 -0.52 0.00 0.00 52.55 49.41 1qgh s ASP 125 Cb 0.00 -2.46 0.21 0.00 -1.46 0.00 0.00 42.92 39.21 1qgh s ASP 125 CO 0.00 -0.99 1.88 0.44 0.52 0.00 0.00 175.17 177.02 1qgh h ASP 126 N 7.82 0.89 0.45 -0.34 3.32 -1.94 -1.60 116.42 125.02 1qgh h ASP 126 Ca 0.31 -0.01 -0.02 0.00 0.02 0.00 0.00 57.03 57.33 1qgh h ASP 126 Cb 0.91 -0.21 0.00 0.00 0.22 0.00 0.00 39.33 40.26 1qgh h ASP 126 CO 1.29 0.63 -0.22 0.58 -1.72 0.00 0.00 179.24 179.80 1qgh h VAL 127 N 1.05 0.55 -0.51 -1.35 2.07 -1.97 -0.40 116.25 115.69 1qgh h VAL 127 Ca 0.31 -0.12 0.03 0.00 0.82 0.00 0.00 66.70 67.73 1qgh h VAL 127 Cb -0.05 0.61 -0.03 0.00 -1.52 0.00 0.00 31.29 30.30 1qgh h VAL 127 CO -0.09 0.02 0.34 0.74 0.02 0.00 0.00 177.57 178.60 1qgh h THR 128 N -0.68 1.07 0.25 2.57 2.02 -1.92 -1.84 112.91 114.38 1qgh h THR 128 Ca -0.06 -0.21 0.00 0.00 0.77 0.00 0.00 66.41 66.91 1qgh h THR 128 Cb 0.50 0.41 -0.02 0.00 -1.74 0.00 0.00 68.15 67.31 1qgh h THR 128 CO 0.10 0.11 -0.24 -1.13 0.37 0.00 0.00 175.52 174.73 1qgh h ASN 129 N 0.61 -0.64 -0.86 4.18 -0.73 -0.87 -2.11 115.58 115.15 1qgh h ASN 129 Ca 0.20 0.06 0.02 0.00 1.87 0.00 0.00 56.30 58.45 1qgh h ASN 129 Cb 0.06 0.22 -0.05 0.00 0.27 0.00 0.00 38.32 38.82 1qgh h ASN 129 CO -0.05 -0.36 0.57 0.44 -0.37 0.00 0.00 177.43 177.66 1qgh h ASP 130 N -0.52 0.97 -0.08 1.15 5.19 -0.29 -1.48 116.42 121.35 1qgh h ASP 130 Ca -0.01 -0.02 0.02 0.00 -0.62 0.00 0.00 57.03 56.40 1qgh h ASP 130 Cb 0.48 -0.24 -0.02 0.00 0.18 0.00 0.00 39.33 39.74 1qgh h ASP 130 CO -0.05 0.69 -0.03 0.24 -3.12 0.00 0.00 179.24 176.97 1qgh h MET 131 N 1.14 -0.01 -0.78 3.56 2.86 -0.94 -1.89 114.93 118.87 1qgh h MET 131 Ca 0.33 0.00 0.01 0.00 -2.06 0.00 0.00 59.70 57.97 1qgh h MET 131 Cb -0.08 0.00 -0.04 0.00 0.06 0.00 0.00 31.60 31.55 1qgh h MET 131 CO -0.08 -0.01 0.51 -0.07 1.06 0.00 0.00 176.91 178.31 1qgh h LEU 132 N -0.01 0.90 -0.49 1.22 4.07 -1.11 -0.23 115.31 119.65 1qgh h LEU 132 Ca 0.04 -0.03 0.02 0.00 0.08 0.00 0.00 57.88 57.98 1qgh h LEU 132 Cb 0.07 -0.23 -0.03 0.00 1.08 0.00 0.00 40.66 41.56 1qgh h LEU 132 CO -0.09 0.66 0.30 0.40 -1.08 0.00 0.00 178.44 178.64 1qgh h ILE 133 N 1.05 1.07 -0.60 1.22 2.04 -0.87 0.23 117.51 121.66 1qgh h ILE 133 Ca 0.28 -0.21 -0.06 0.00 1.00 0.00 0.00 64.86 65.88 1qgh h ILE 133 Cb -0.10 0.41 -0.02 0.00 -0.74 0.00 0.00 36.82 36.36 1qgh h ILE 133 CO -0.06 0.11 0.16 0.00 0.00 0.00 0.00 178.15 178.36 1qgh h ALA 134 N 1.21 0.79 -0.66 1.87 0.00 -0.90 0.17 119.26 121.73 1qgh h ALA 134 Ca 0.19 -0.22 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 1qgh h ALA 134 Cb -0.01 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 17.52 1qgh h ALA 134 CO -0.07 0.48 0.33 0.74 0.00 0.00 0.00 179.25 180.73 1qgh h PHE 135 N 0.86 0.92 -0.52 0.00 0.04 -0.44 -2.19 116.94 115.62 1qgh h PHE 135 Ca 0.19 -0.03 -0.01 0.00 2.80 0.00 0.00 57.97 60.92 1qgh h PHE 135 Cb 0.33 -0.29 -0.02 0.00 2.20 0.00 0.00 35.95 38.17 1qgh h PHE 135 CO 0.02 0.67 0.29 -0.22 -0.60 0.00 0.00 178.31 178.47 1qgh h LYS 136 N 0.93 0.72 -0.77 1.51 3.64 0.96 -0.93 116.57 122.64 1qgh h LYS 136 Ca 0.23 -0.08 0.14 0.00 -1.27 0.00 0.00 60.65 59.67 1qgh h LYS 136 Cb 0.08 -0.14 -0.09 0.00 -0.41 0.00 0.00 32.23 31.67 1qgh h LYS 136 CO -0.03 0.56 0.33 0.00 -2.27 0.00 0.00 179.45 178.04 1qgh h ALA 137 N 1.13 1.10 -0.42 5.00 0.00 -0.10 0.11 119.26 126.08 1qgh h ALA 137 Ca 0.18 0.10 -0.11 0.00 0.00 0.00 0.00 54.91 55.09 1qgh h ALA 137 Cb 0.04 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 1qgh h ALA 137 CO -0.03 -0.17 -0.16 1.03 0.00 0.00 0.00 179.25 179.91 1qgh h SER 138 N 0.49 0.87 -0.73 0.00 0.87 -1.11 -2.37 113.55 111.57 1qgh h SER 138 Ca 0.42 -0.39 0.00 0.00 -1.23 0.00 0.00 61.79 60.59 1qgh h SER 138 Cb 0.62 -0.24 -0.04 0.00 -0.44 0.00 0.00 62.40 62.30 1qgh h SER 138 CO -0.38 1.06 0.46 0.40 -0.53 0.00 0.00 176.83 177.84 1qgh h ILE 139 N 0.67 1.20 -0.84 2.23 2.04 0.03 0.10 117.51 122.94 1qgh h ILE 139 Ca 0.10 -0.40 0.01 0.00 1.00 0.00 0.00 64.86 65.57 1qgh h ILE 139 Cb 0.71 0.15 -0.04 0.00 -0.74 0.00 0.00 36.82 36.90 1qgh h ILE 139 CO 0.05 0.20 0.55 0.44 0.00 0.00 0.00 178.15 179.40 1qgh h ASP 140 N 1.00 0.96 -0.30 1.72 3.32 -0.67 0.17 116.42 122.62 1qgh h ASP 140 Ca 0.27 -0.02 -0.07 0.00 0.02 0.00 0.00 57.03 57.22 1qgh h ASP 140 Cb -0.07 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 39.23 1qgh h ASP 140 CO -0.05 0.69 -0.08 0.50 -1.72 0.00 0.00 179.24 178.58 1qgh h LYS 141 N 1.13 0.59 -0.91 3.56 3.64 -0.79 -1.30 116.57 122.49 1qgh h LYS 141 Ca 0.31 -0.23 -0.01 0.00 -1.27 0.00 0.00 60.65 59.45 1qgh h LYS 141 Cb -0.13 -0.03 -0.04 0.00 -0.41 0.00 0.00 32.23 31.61 1qgh h LYS 141 CO -0.07 0.78 0.54 0.45 -2.27 0.00 0.00 179.45 178.88 1qgh h HIS 142 N 0.35 1.21 -0.84 1.91 3.86 -0.44 0.27 115.15 121.48 1qgh h HIS 142 Ca 0.08 -0.01 -0.03 0.00 -1.16 0.00 0.00 60.37 59.25 1qgh h HIS 142 Cb 0.56 -0.39 -0.04 0.00 1.06 0.00 0.00 27.41 28.60 1qgh h HIS 142 CO 0.05 0.81 0.41 0.82 0.86 0.00 0.00 177.93 180.88 1qgh h ILE 143 N 1.26 1.26 -0.43 2.45 2.04 -0.32 0.15 117.51 123.92 1qgh h ILE 143 Ca 0.33 -0.72 -0.01 0.00 1.00 0.00 0.00 64.86 65.46 1qgh h ILE 143 Cb -0.04 0.18 -0.02 0.00 -0.74 0.00 0.00 36.82 36.20 1qgh h ILE 143 CO -0.06 0.31 0.22 -0.25 0.00 0.00 0.00 178.15 178.37 1qgh h TRP 144 N 1.19 0.61 -0.31 1.37 7.01 -0.12 -1.94 115.95 123.76 1qgh h TRP 144 Ca 0.29 -0.02 -0.09 0.00 2.11 0.00 0.00 58.89 61.18 1qgh h TRP 144 Cb 0.11 -0.19 -0.01 0.00 -2.10 0.00 0.00 29.16 26.97 1qgh h TRP 144 CO 0.01 0.49 -0.15 0.52 -2.79 0.00 0.00 178.44 176.52 1qgh h MET 145 N 0.56 0.65 -0.29 2.65 0.00 -0.25 -0.95 114.93 117.30 1qgh h MET 145 Ca 0.15 -0.29 -0.12 0.00 0.00 0.00 0.00 59.70 59.44 1qgh h MET 145 Cb 0.10 -0.02 -0.01 0.00 0.00 0.00 0.00 31.60 31.67 1qgh h MET 145 CO -0.02 0.87 -0.33 0.74 0.00 0.00 0.00 176.91 178.18 1qgh h PHE 146 N 0.41 0.72 -0.81 -0.22 0.04 -0.69 -1.55 116.94 114.84 1qgh h PHE 146 Ca 0.07 -0.19 -0.03 0.00 2.80 0.00 0.00 57.97 60.62 1qgh h PHE 146 Cb 0.68 -0.16 -0.04 0.00 2.20 0.00 0.00 35.95 38.62 1qgh h PHE 146 CO 0.06 0.87 0.38 0.87 -0.60 0.00 0.00 178.31 179.89 1qgh h LYS 147 N 0.53 1.18 -0.60 1.51 1.57 -1.28 -0.60 116.57 118.87 1qgh h LYS 147 Ca 0.06 -0.18 -0.03 0.00 -1.87 0.00 0.00 60.65 58.63 1qgh h LYS 147 Cb 0.82 -0.21 -0.03 0.00 0.08 0.00 0.00 32.23 32.89 1qgh h LYS 147 CO 0.07 0.91 0.25 0.00 -0.57 0.00 0.00 179.45 180.11 1qgh h ALA 148 N 1.20 1.31 -0.76 3.86 0.00 -0.87 0.22 119.26 124.23 1qgh h ALA 148 Ca 0.28 -0.15 -0.04 0.00 0.00 0.00 0.00 54.91 55.00 1qgh h ALA 148 Cb 0.13 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.64 1qgh h ALA 148 CO -0.03 0.52 0.32 0.35 0.00 0.00 0.00 179.25 180.41 1qgh h PHE 149 N 0.86 1.12 0.00 0.00 3.57 -0.28 0.72 116.94 122.93 1qgh h PHE 149 Ca 0.20 -0.07 0.00 0.00 3.53 0.00 0.00 57.97 61.64 1qgh h PHE 149 Cb 0.16 -0.34 0.00 0.00 2.79 0.00 0.00 35.95 38.55 1qgh h PHE 149 CO 0.01 0.84 0.00 1.28 -2.23 0.00 0.00 178.31 178.21 1qgh n LEU 150 N -4.30 0.00 -0.04 0.59 4.77 -0.33 -4.90 117.00 112.80 1qgh n LEU 150 Ca 0.07 0.00 -0.01 0.00 -0.03 0.00 0.00 56.01 56.04 1qgh n LEU 150 Cb 0.17 0.00 -0.00 0.00 -2.33 0.00 0.00 43.42 41.26 1qgh n LEU 150 CO 0.40 0.00 -0.00 0.61 -1.33 0.00 0.00 177.39 177.06 1qgh n GLY 151 N 0.93 0.48 3.84 -0.72 0.00 0.25 -5.04 105.19 104.92 1qgh n GLY 151 Ca 0.22 -0.34 -0.21 0.00 0.00 0.00 0.00 46.02 45.69 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 -0.81 2.64 0.55 1.61 -0.14 0.66 -4.98 119.74 119.27 1qgh s LYS 152 Ca 0.00 -1.37 -0.11 0.00 -1.36 0.00 0.00 55.97 53.13 1qgh s LYS 152 Cb 0.00 -2.41 -0.05 0.00 -1.68 0.00 0.00 37.83 33.69 1qgh s LYS 152 CO 0.00 0.05 0.95 0.00 -0.76 0.00 0.00 175.35 175.59 1qgh s ALA 153 N -2.35 3.18 0.10 5.17 0.00 -1.26 -3.33 121.76 123.26 1qgh s ALA 153 Ca 0.42 -0.13 -0.25 0.00 0.00 0.00 0.00 51.96 52.00 1qgh s ALA 153 Cb -0.05 -2.95 -0.12 0.00 0.00 0.00 0.00 23.12 19.99 1qgh s ALA 153 CO 0.26 -0.46 1.70 -1.35 0.00 0.00 0.00 175.76 175.91 1qgh h PRO 154 N 0.20 -0.22 -0.92 0.00 0.11 -1.88 -1.89 132.00 127.41 1qgh h PRO 154 Ca -0.45 0.01 -0.06 0.00 0.11 0.00 0.00 66.00 65.61 1qgh h PRO 154 Cb 1.19 0.05 -0.03 0.00 0.11 0.00 0.00 31.00 32.32 1qgh h PRO 154 CO 0.62 -0.15 0.07 1.28 -0.21 0.00 0.00 178.00 179.62 1qgh n LEU 155 N -5.22 3.06 0.00 2.35 4.77 -1.26 -4.89 117.00 115.81 1qgh n LEU 155 Ca -0.07 -1.56 0.00 0.00 -0.03 0.00 0.00 56.01 54.34 1qgh n LEU 155 Cb 0.14 -0.57 0.00 0.00 -2.33 0.00 0.00 43.42 40.66 1qgh n LEU 155 CO 0.31 0.47 0.21 1.21 -1.33 0.00 0.00 177.39 178.27