#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 -0.14 0.21 4.52 -4.77 -1.26 -5.05 116.67 110.19 1qgh s ASP 8 Ca 0.00 -0.27 -0.10 0.00 -3.30 0.00 0.00 52.55 48.87 1qgh s ASP 8 Cb 0.00 0.40 0.30 0.00 -1.09 0.00 0.00 42.92 42.53 1qgh s ASP 8 CO 0.00 -0.70 1.67 0.74 0.70 0.00 0.00 175.17 177.58 1qgh h THR 9 N 2.88 0.52 -0.19 2.11 2.02 -1.98 0.33 112.91 118.60 1qgh h THR 9 Ca -0.33 -0.05 0.03 0.00 0.77 0.00 0.00 66.41 66.84 1qgh h THR 9 Cb 1.21 0.36 -0.03 0.00 -1.74 0.00 0.00 68.15 67.96 1qgh h THR 9 CO 0.48 0.03 -0.01 0.11 0.37 0.00 0.00 175.52 176.49 1qgh h LYS 10 N 0.14 0.04 -0.73 6.66 1.57 -1.98 0.63 116.57 122.90 1qgh h LYS 10 Ca 0.32 -0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 59.09 1qgh h LYS 10 Cb 0.52 -0.01 -0.03 0.00 0.08 0.00 0.00 32.23 32.79 1qgh h LYS 10 CO -0.51 0.03 0.41 0.93 -0.57 0.00 0.00 179.45 179.74 1qgh h GLU 11 N 0.04 1.02 -0.15 3.15 3.07 -1.60 -0.43 114.58 119.67 1qgh h GLU 11 Ca 0.09 -0.12 -0.01 0.00 -0.50 0.00 0.00 59.36 58.83 1qgh h GLU 11 Cb 0.12 -0.20 -0.01 0.00 -0.84 0.00 0.00 28.75 27.82 1qgh h GLU 11 CO -0.16 0.75 0.06 0.35 -1.40 0.00 0.00 179.01 178.62 1qgh h PHE 12 N 1.01 0.23 -0.45 4.33 3.57 0.73 -1.38 116.94 124.97 1qgh h PHE 12 Ca 0.26 -0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.74 1qgh h PHE 12 Cb 0.03 -0.07 -0.02 0.00 2.79 0.00 0.00 35.95 38.67 1qgh h PHE 12 CO -0.00 0.30 0.28 -0.07 -2.23 0.00 0.00 178.31 176.59 1qgh h LEU 13 N 0.10 0.54 -1.17 0.59 4.07 0.62 -1.90 115.31 118.15 1qgh h LEU 13 Ca 0.05 -0.04 -0.03 0.00 0.08 0.00 0.00 57.88 57.94 1qgh h LEU 13 Cb 0.16 -0.13 -0.03 0.00 1.08 0.00 0.00 40.66 41.74 1qgh h LEU 13 CO -0.00 0.42 0.23 -1.13 -1.08 0.00 0.00 178.44 176.88 1qgh h ASN 14 N 0.61 0.74 -0.72 -0.43 -0.73 -1.00 0.22 115.58 114.26 1qgh h ASN 14 Ca 0.16 -0.09 0.03 0.00 1.87 0.00 0.00 56.30 58.27 1qgh h ASN 14 Cb -0.03 -0.19 -0.04 0.00 0.27 0.00 0.00 38.32 38.33 1qgh h ASN 14 CO -0.03 0.66 0.48 -0.74 -0.37 0.00 0.00 177.43 177.43 1qgh h HIS 15 N 0.81 0.86 -0.02 0.67 2.76 -0.50 -0.78 115.15 118.96 1qgh h HIS 15 Ca 0.19 0.02 -0.14 0.00 -2.20 0.00 0.00 60.37 58.24 1qgh h HIS 15 Cb 0.15 -0.29 -0.02 0.00 1.55 0.00 0.00 27.41 28.80 1qgh h HIS 15 CO 0.01 0.51 -0.66 1.96 -1.30 0.00 0.00 177.93 178.45 1qgh h GLN 16 N 0.90 0.07 -0.47 5.26 1.08 0.06 -0.81 115.11 121.20 1qgh h GLN 16 Ca 0.28 -0.05 0.05 0.00 -1.45 0.00 0.00 58.65 57.48 1qgh h GLN 16 Cb 0.02 0.01 -0.05 0.00 -0.05 0.00 0.00 27.48 27.41 1qgh h GLN 16 CO -0.08 0.70 0.21 0.28 -0.95 0.00 0.00 178.83 178.99 1qgh h VAL 17 N 0.05 0.91 -0.21 -0.54 2.07 0.11 0.42 116.25 119.05 1qgh h VAL 17 Ca -0.01 -0.14 -0.01 0.00 0.82 0.00 0.00 66.70 67.36 1qgh h VAL 17 Cb 1.17 0.47 -0.01 0.00 -1.52 0.00 0.00 31.29 31.40 1qgh h VAL 17 CO 0.09 0.07 0.10 0.00 0.02 0.00 0.00 177.57 177.86 1qgh h ALA 18 N 1.28 0.27 -0.31 1.67 0.00 -1.00 -2.10 119.26 119.07 1qgh h ALA 18 Ca 0.21 -0.09 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 1qgh h ALA 18 Cb 0.16 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 1qgh h ALA 18 CO -0.18 -0.17 0.17 -0.91 0.00 0.00 0.00 179.25 178.16 1qgh h ASN 19 N 0.21 0.39 -0.60 0.00 2.35 -0.02 -2.71 115.58 115.19 1qgh h ASN 19 Ca 0.07 -0.09 0.04 0.00 -0.55 0.00 0.00 56.30 55.77 1qgh h ASN 19 Cb 0.12 -0.10 -0.05 0.00 0.05 0.00 0.00 38.32 38.35 1qgh h ASN 19 CO -0.01 0.37 0.34 -0.07 -1.65 0.00 0.00 177.43 176.41 1qgh h LEU 20 N 0.38 0.53 -1.62 1.61 4.07 -0.15 0.65 115.31 120.77 1qgh h LEU 20 Ca 0.11 0.02 -0.04 0.00 0.08 0.00 0.00 57.88 58.05 1qgh h LEU 20 Cb 0.07 -0.09 -0.01 0.00 1.08 0.00 0.00 40.66 41.71 1qgh h LEU 20 CO -0.02 0.36 -0.14 0.78 -1.08 0.00 0.00 178.44 178.34 1qgh h ASN 21 N 0.66 0.06 -0.00 -0.43 2.35 -1.23 0.14 115.58 117.12 1qgh h ASN 21 Ca 0.26 -0.01 -0.20 0.00 -0.55 0.00 0.00 56.30 55.80 1qgh h ASN 21 Cb 0.11 -0.01 0.02 0.00 0.05 0.00 0.00 38.32 38.48 1qgh h ASN 21 CO -0.14 0.21 -0.78 0.58 -1.65 0.00 0.00 177.43 175.65 1qgh h VAL 22 N 0.06 1.37 -0.91 2.81 2.07 -0.95 -2.95 116.25 117.75 1qgh h VAL 22 Ca 0.01 -2.14 -0.00 0.00 0.82 0.00 0.00 66.70 65.39 1qgh h VAL 22 Cb 0.29 2.50 -0.04 0.00 -1.52 0.00 0.00 31.29 32.52 1qgh h VAL 22 CO 0.02 0.64 0.55 0.15 0.02 0.00 0.00 177.57 178.95 1qgh h PHE 23 N 0.10 1.19 -0.41 1.57 3.57 -0.60 -1.51 116.94 120.85 1qgh h PHE 23 Ca -0.10 -0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.40 1qgh h PHE 23 Cb 1.47 -0.39 -0.02 0.00 2.79 0.00 0.00 35.95 39.79 1qgh h PHE 23 CO 0.13 0.79 0.24 0.00 -2.23 0.00 0.00 178.31 177.24 1qgh h THR 24 N 1.25 1.13 -0.11 4.41 1.03 -0.99 0.96 112.91 120.60 1qgh h THR 24 Ca 0.33 -0.30 -0.08 0.00 -0.01 0.00 0.00 66.41 66.34 1qgh h THR 24 Cb -0.06 0.60 -0.01 0.00 -1.07 0.00 0.00 68.15 67.61 1qgh h THR 24 CO -0.06 0.13 -0.30 0.58 -0.01 0.00 0.00 175.52 175.86 1qgh h VAL 25 N 0.53 1.25 -0.18 0.00 2.07 -1.31 -1.72 116.25 116.89 1qgh h VAL 25 Ca 0.15 -1.20 -0.09 0.00 0.82 0.00 0.00 66.70 66.37 1qgh h VAL 25 Cb 0.00 1.50 -0.01 0.00 -1.52 0.00 0.00 31.29 31.26 1qgh h VAL 25 CO -0.03 0.36 -0.30 0.50 0.02 0.00 0.00 177.57 178.12 1qgh h LYS 26 N 0.18 0.35 -0.34 1.57 3.64 -0.28 -0.99 116.57 120.69 1qgh h LYS 26 Ca 0.03 -0.14 -0.07 0.00 -1.27 0.00 0.00 60.65 59.20 1qgh h LYS 26 Cb 0.62 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.41 1qgh h LYS 26 CO 0.04 0.63 -0.05 0.82 -2.27 0.00 0.00 179.45 178.62 1qgh h ILE 27 N 0.31 1.27 -0.77 2.00 2.04 0.03 -1.43 117.51 120.96 1qgh h ILE 27 Ca 0.04 -1.07 0.03 0.00 1.00 0.00 0.00 64.86 64.86 1qgh h ILE 27 Cb 0.69 1.28 -0.04 0.00 -0.74 0.00 0.00 36.82 38.01 1qgh h ILE 27 CO 0.05 0.35 0.51 0.45 0.00 0.00 0.00 178.15 179.51 1qgh h HIS 28 N 0.42 0.93 0.05 1.37 3.86 -0.89 -1.10 115.15 119.80 1qgh h HIS 28 Ca 0.09 0.02 -0.00 0.00 -1.16 0.00 0.00 60.37 59.32 1qgh h HIS 28 Cb 0.53 -0.31 0.00 0.00 1.06 0.00 0.00 27.41 28.68 1qgh h HIS 28 CO 0.04 0.56 -0.02 0.37 0.86 0.00 0.00 177.93 179.74 1qgh h GLN 29 N 0.98 -0.06 -0.73 2.45 4.15 -0.73 0.14 115.11 121.31 1qgh h GLN 29 Ca 0.30 0.00 -0.01 0.00 0.77 0.00 0.00 58.65 59.72 1qgh h GLN 29 Cb -0.01 0.01 -0.04 0.00 0.21 0.00 0.00 27.48 27.66 1qgh h GLN 29 CO -0.08 -0.04 0.43 0.82 -1.93 0.00 0.00 178.83 178.03 1qgh h ILE 30 N -0.07 1.20 -0.70 2.39 2.04 -0.68 -0.27 117.51 121.43 1qgh h ILE 30 Ca -0.01 -0.46 -0.06 0.00 1.00 0.00 0.00 64.86 65.34 1qgh h ILE 30 Cb 0.05 0.18 -0.03 0.00 -0.74 0.00 0.00 36.82 36.29 1qgh h ILE 30 CO 0.01 0.22 0.20 -0.74 0.00 0.00 0.00 178.15 177.84 1qgh h HIS 31 N 1.00 1.14 0.20 1.37 2.76 -0.72 0.15 115.15 121.05 1qgh h HIS 31 Ca 0.26 -0.12 -0.31 0.00 -2.20 0.00 0.00 60.37 58.00 1qgh h HIS 31 Cb -0.03 -0.33 0.04 0.00 1.55 0.00 0.00 27.41 28.64 1qgh h HIS 31 CO 0.00 0.91 -1.35 -1.49 -1.30 0.00 0.00 177.93 174.70 1qgh h TRP 32 N 1.03 0.97 0.00 5.26 6.55 -0.68 -3.38 115.95 125.71 1qgh h TRP 32 Ca 0.22 -0.67 0.00 0.00 0.95 0.00 0.00 58.89 59.39 1qgh h TRP 32 Cb 0.33 -0.05 0.00 0.00 -0.86 0.00 0.00 29.16 28.57 1qgh h TRP 32 CO 0.03 1.52 -0.82 1.88 -1.05 0.00 0.00 178.44 179.99 1qgh h TYR 33 N 0.16 0.00 -3.93 0.49 0.05 -0.96 -3.48 116.97 109.30 1qgh h TYR 33 Ca -0.23 0.00 -0.56 0.00 0.05 0.00 0.00 58.73 58.00 1qgh h TYR 33 Cb 2.05 0.00 0.17 0.00 1.01 0.00 0.00 36.73 39.95 1qgh h TYR 33 CO 0.13 0.00 0.31 0.00 -1.05 0.00 0.00 178.16 177.55 1qgh n MET 34 N -2.31 0.82 -3.71 4.88 0.00 0.52 -5.00 117.12 112.32 1qgh n MET 34 Ca 0.02 0.33 -0.12 0.00 0.00 0.00 0.00 57.70 57.93 1qgh n MET 34 Cb 0.48 -2.37 -0.07 0.00 0.00 0.00 0.00 33.22 31.26 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 -3.32 0.87 0.00 3.17 0.52 -1.26 -5.00 118.95 113.93 1qgh s ARG 35 Ca 0.78 -0.48 0.00 0.00 -0.52 0.00 0.00 55.73 55.51 1qgh s ARG 35 Cb -0.37 0.38 0.00 0.00 0.52 0.00 0.00 34.95 35.48 1qgh s ARG 35 CO 0.45 -0.29 0.00 0.41 0.02 0.00 0.00 175.30 175.89 1qgh n GLY 36 N 0.47 2.79 0.37 -3.53 0.00 -1.26 -4.40 105.19 99.62 1qgh n GLY 36 Ca -0.18 -2.00 0.18 0.00 0.00 0.00 0.00 46.02 44.02 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 0.04 115.15 118.21 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 -3.43 2.28 -0.09 2.45 4.13 -1.26 -4.53 115.26 114.80 1qgh n ASN 38 Ca 0.04 -1.94 -0.06 0.00 1.68 0.00 0.00 54.58 54.30 1qgh n ASN 38 Cb 0.54 -0.25 0.00 0.00 -1.54 0.00 0.00 39.78 38.52 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 2.61 -0.44 0.44 3.10 3.57 -1.30 -0.82 116.94 124.09 1qgh h PHE 39 Ca 0.00 0.04 -0.02 0.00 3.53 0.00 0.00 57.97 61.52 1qgh h PHE 39 Cb 0.59 0.25 -0.00 0.00 2.79 0.00 0.00 35.95 39.57 1qgh h PHE 39 CO 0.25 -0.25 -0.26 0.74 -2.23 0.00 0.00 178.31 176.56 1qgh h PHE 40 N -0.13 -0.67 0.31 0.41 0.04 -1.83 0.38 116.94 115.45 1qgh h PHE 40 Ca 0.17 -0.01 -0.01 0.00 2.80 0.00 0.00 57.97 60.92 1qgh h PHE 40 Cb 0.39 0.24 -0.01 0.00 2.20 0.00 0.00 35.95 38.77 1qgh h PHE 40 CO -0.39 -0.40 -0.23 0.00 -0.60 0.00 0.00 178.31 176.70 1qgh h THR 41 N -0.66 0.52 0.00 -1.55 1.03 -1.86 -2.12 112.91 108.28 1qgh h THR 41 Ca -0.05 0.00 -0.07 0.00 -0.01 0.00 0.00 66.41 66.28 1qgh h THR 41 Cb 0.53 0.52 -0.01 0.00 -1.07 0.00 0.00 68.15 68.12 1qgh h THR 41 CO 0.06 0.00 -0.35 -0.07 -0.01 0.00 0.00 175.52 175.15 1qgh h LEU 42 N -0.54 0.00 -0.46 0.00 4.07 -1.17 -1.01 115.31 116.20 1qgh h LEU 42 Ca -0.02 0.00 -0.00 0.00 0.08 0.00 0.00 57.88 57.93 1qgh h LEU 42 Cb 0.46 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 42.18 1qgh h LEU 42 CO 0.00 0.35 0.27 -0.74 -1.08 0.00 0.00 178.44 177.25 1qgh h HIS 43 N 0.00 0.61 -0.33 1.13 2.76 0.14 -0.51 115.15 118.95 1qgh h HIS 43 Ca -0.00 -0.00 -0.15 0.00 -2.20 0.00 0.00 60.37 58.01 1qgh h HIS 43 Cb 0.68 -0.20 -0.00 0.00 1.55 0.00 0.00 27.41 29.43 1qgh h HIS 43 CO 0.00 0.44 -0.39 0.93 -1.30 0.00 0.00 177.93 177.61 1qgh h GLU 44 N 0.61 0.85 -0.95 5.26 5.08 -1.02 -3.06 114.58 121.35 1qgh h GLU 44 Ca 0.16 -0.47 0.12 0.00 -1.00 0.00 0.00 59.36 58.17 1qgh h GLU 44 Cb 0.01 0.03 -0.08 0.00 0.50 0.00 0.00 28.75 29.21 1qgh h GLU 44 CO -0.03 1.11 0.61 -0.22 -1.00 0.00 0.00 179.01 179.48 1qgh h LYS 45 N 0.64 0.89 -0.09 2.33 1.63 -0.70 0.27 116.57 121.54 1qgh h LYS 45 Ca 0.05 -0.05 -0.09 0.00 -0.85 0.00 0.00 60.65 59.70 1qgh h LYS 45 Cb 0.98 -0.20 -0.01 0.00 -0.60 0.00 0.00 32.23 32.40 1qgh h LYS 45 CO 0.09 0.59 -0.37 0.52 -3.45 0.00 0.00 179.45 176.83 1qgh h MET 46 N 0.91 0.19 -0.07 1.90 2.86 -1.01 0.10 114.93 119.80 1qgh h MET 46 Ca 0.47 -0.08 -0.04 0.00 -2.06 0.00 0.00 59.70 57.99 1qgh h MET 46 Cb 0.51 -0.01 -0.01 0.00 0.06 0.00 0.00 31.60 32.15 1qgh h MET 46 CO -0.23 0.53 -0.15 -0.44 1.06 0.00 0.00 176.91 177.69 1qgh h ASP 47 N 0.16 0.11 -0.22 1.22 3.32 -0.40 0.14 116.42 120.74 1qgh h ASP 47 Ca 0.02 -0.02 -0.13 0.00 0.02 0.00 0.00 57.03 56.92 1qgh h ASP 47 Cb 0.73 -0.03 -0.00 0.00 0.22 0.00 0.00 39.33 40.25 1qgh h ASP 47 CO 0.05 0.27 -0.35 0.44 -1.72 0.00 0.00 179.24 177.93 1qgh h ASP 48 N 0.11 0.69 -0.33 6.45 3.32 -0.33 -2.14 116.42 124.20 1qgh h ASP 48 Ca 0.02 -0.52 -0.02 0.00 0.02 0.00 0.00 57.03 56.53 1qgh h ASP 48 Cb 0.33 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 39.67 1qgh h ASP 48 CO 0.02 1.08 0.13 -0.07 -1.72 0.00 0.00 179.24 178.68 1qgh h LEU 49 N 0.33 0.47 -0.49 1.55 4.07 -0.79 -0.06 115.31 120.38 1qgh h LEU 49 Ca 0.02 -0.17 0.08 0.00 0.08 0.00 0.00 57.88 57.88 1qgh h LEU 49 Cb 0.94 -0.12 -0.06 0.00 1.08 0.00 0.00 40.66 42.49 1qgh h LEU 49 CO 0.08 0.51 0.14 0.22 -1.08 0.00 0.00 178.44 178.31 1qgh h TYR 50 N 0.39 0.24 -0.41 1.13 5.03 -0.62 0.53 116.97 123.25 1qgh h TYR 50 Ca 0.11 0.03 -0.07 0.00 2.58 0.00 0.00 58.73 61.38 1qgh h TYR 50 Cb 0.20 -0.03 -0.01 0.00 1.55 0.00 0.00 36.73 38.43 1qgh h TYR 50 CO -0.00 0.05 -0.01 0.77 -1.32 0.00 0.00 178.16 177.65 1qgh h SER 51 N 0.29 0.72 0.08 -2.11 0.02 -1.12 -1.41 113.55 110.02 1qgh h SER 51 Ca 0.24 -0.31 -0.00 0.00 -0.84 0.00 0.00 61.79 60.88 1qgh h SER 51 Cb 0.29 -0.19 0.00 0.00 0.14 0.00 0.00 62.40 62.64 1qgh h SER 51 CO -0.28 0.85 -0.04 -0.08 -1.14 0.00 0.00 176.83 176.15 1qgh h GLU 52 N 0.56 -0.10 -0.19 3.45 4.81 -0.44 -1.26 114.58 121.40 1qgh h GLU 52 Ca 0.12 0.01 -0.07 0.00 -0.13 0.00 0.00 59.36 59.28 1qgh h GLU 52 Cb 0.49 0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.88 1qgh h GLU 52 CO 0.02 -0.06 -0.20 0.74 -0.73 0.00 0.00 179.01 178.78 1qgh h PHE 53 N -0.11 0.37 -0.35 0.92 -1.00 -0.93 0.15 116.94 115.99 1qgh h PHE 53 Ca -0.01 -0.06 -0.07 0.00 2.81 0.00 0.00 57.97 60.63 1qgh h PHE 53 Cb 0.09 -0.10 -0.02 0.00 3.61 0.00 0.00 35.95 39.53 1qgh h PHE 53 CO -0.07 0.53 -0.09 0.78 -1.61 0.00 0.00 178.31 177.85 1qgh h GLY 54 N 0.94 0.65 1.27 -1.45 0.00 -1.04 0.11 103.07 103.54 1qgh h GLY 54 Ca 0.05 -0.44 -0.23 0.00 0.00 0.00 0.00 47.33 46.71 1qgh h GLY 54 CO 0.04 0.41 -0.83 0.83 0.00 0.00 0.00 176.54 176.98 1qgh h GLU 55 N 0.55 0.70 -0.68 4.80 5.08 -0.21 -1.85 114.58 122.97 1qgh h GLU 55 Ca 0.10 -0.61 0.06 0.00 -1.00 0.00 0.00 59.36 57.91 1qgh h GLU 55 Cb 0.49 0.14 -0.06 0.00 0.50 0.00 0.00 28.75 29.82 1qgh h GLU 55 CO 0.03 1.22 0.38 1.96 -1.00 0.00 0.00 179.01 181.59 1qgh h GLN 56 N 0.46 0.67 0.06 2.33 4.20 -0.29 -1.17 115.11 121.37 1qgh h GLN 56 Ca -0.07 -0.04 0.02 0.00 0.06 0.00 0.00 58.65 58.62 1qgh h GLN 56 Cb 1.46 -0.15 -0.03 0.00 0.30 0.00 0.00 27.48 29.06 1qgh h GLN 56 CO 0.16 0.44 -0.17 1.98 -0.67 0.00 0.00 178.83 180.57 1qgh h MET 57 N 0.69 -0.30 -0.34 1.46 4.05 -0.74 0.11 114.93 119.86 1qgh h MET 57 Ca 0.31 0.02 -0.04 0.00 -0.28 0.00 0.00 59.70 59.71 1qgh h MET 57 Cb 0.21 0.07 -0.02 0.00 -0.80 0.00 0.00 31.60 31.06 1qgh h MET 57 CO -0.19 -0.20 0.02 0.22 0.23 0.00 0.00 176.91 176.98 1qgh h ASP 58 N -0.31 0.48 -0.33 1.39 3.58 -0.81 -1.34 116.42 119.08 1qgh h ASP 58 Ca 0.04 -0.08 -0.12 0.00 0.42 0.00 0.00 57.03 57.29 1qgh h ASP 58 Cb 0.35 -0.13 -0.01 0.00 1.72 0.00 0.00 39.33 41.27 1qgh h ASP 58 CO -0.13 0.54 -0.26 -0.33 -2.88 0.00 0.00 179.24 176.18 1qgh h GLU 59 N 0.50 0.75 -0.01 0.28 5.08 -0.69 0.13 114.58 120.62 1qgh h GLU 59 Ca 0.11 -0.37 0.00 0.00 -1.00 0.00 0.00 59.36 58.10 1qgh h GLU 59 Cb 0.30 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.55 1qgh h GLU 59 CO 0.01 0.99 0.01 0.28 -1.00 0.00 0.00 179.01 179.30 1qgh h VAL 60 N 0.52 1.00 -0.84 3.13 2.07 -0.67 0.22 116.25 121.69 1qgh h VAL 60 Ca 0.06 -0.01 -0.01 0.00 0.82 0.00 0.00 66.70 67.57 1qgh h VAL 60 Cb 0.82 0.98 -0.04 0.00 -1.52 0.00 0.00 31.29 31.54 1qgh h VAL 60 CO 0.07 0.00 0.50 0.00 0.02 0.00 0.00 177.57 178.16 1qgh h ALA 61 N 1.01 1.07 0.00 1.67 0.00 -1.07 0.84 119.26 122.78 1qgh h ALA 61 Ca 0.01 -0.10 -0.09 0.00 0.00 0.00 0.00 54.91 54.73 1qgh h ALA 61 Cb -0.00 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.44 1qgh h ALA 61 CO -0.00 0.53 -0.43 0.93 0.00 0.00 0.00 179.25 180.28 1qgh h GLU 62 N 1.15 0.00 -0.33 0.00 5.08 -0.26 -1.44 114.58 118.78 1qgh h GLU 62 Ca 0.30 0.00 -0.08 0.00 -1.00 0.00 0.00 59.36 58.58 1qgh h GLU 62 Cb -0.04 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.20 1qgh h GLU 62 CO -0.06 0.43 -0.11 -0.09 -1.00 0.00 0.00 179.01 178.19 1qgh h ARG 63 N 0.00 0.65 -0.12 2.33 9.65 0.72 0.20 114.38 127.80 1qgh h ARG 63 Ca -0.00 -0.26 0.02 0.00 -1.10 0.00 0.00 59.98 58.63 1qgh h ARG 63 Cb 0.86 -0.03 -0.02 0.00 -1.39 0.00 0.00 29.97 29.39 1qgh h ARG 63 CO 0.06 0.84 -0.01 1.25 2.80 0.00 0.00 179.97 184.91 1qgh h LEU 64 N 0.42 -0.06 -0.71 3.80 5.85 -0.58 0.63 115.31 124.66 1qgh h LEU 64 Ca 0.08 0.03 0.03 0.00 0.84 0.00 0.00 57.88 58.85 1qgh h LEU 64 Cb 0.62 0.05 -0.04 0.00 0.37 0.00 0.00 40.66 41.66 1qgh h LEU 64 CO 0.04 -0.01 0.45 0.25 -0.34 0.00 0.00 178.44 178.82 1qgh h LEU 65 N 0.03 0.74 -1.96 2.25 5.85 -1.07 0.41 115.31 121.57 1qgh h LEU 65 Ca 0.06 -0.00 -0.02 0.00 0.84 0.00 0.00 57.88 58.75 1qgh h LEU 65 Cb 0.07 -0.17 -0.00 0.00 0.37 0.00 0.00 40.66 40.93 1qgh h LEU 65 CO -0.10 0.52 -0.10 0.00 -0.34 0.00 0.00 178.44 178.42 1qgh h ALA 66 N 1.29 1.24 -0.48 1.25 0.00 0.80 -0.97 119.26 122.41 1qgh h ALA 66 Ca 0.28 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.10 1qgh h ALA 66 Cb -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.77 1qgh h ALA 66 CO -0.10 0.12 0.00 0.44 0.00 0.00 0.00 179.25 179.71 1qgh n ILE 67 N -3.56 1.34 -0.45 0.00 -5.35 0.07 -4.89 119.36 106.51 1qgh n ILE 67 Ca -0.02 -0.86 0.00 0.00 -0.27 0.00 0.00 62.75 61.61 1qgh n ILE 67 Cb 0.23 0.02 0.00 0.00 -1.74 0.00 0.00 39.64 38.15 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 0.91 0.76 1.64 3.28 0.00 -0.37 -5.07 105.19 106.35 1qgh n GLY 68 Ca 0.19 -0.09 -0.11 0.00 0.00 0.00 0.00 46.02 46.01 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 -2.45 -0.13 2.66 -0.02 0.00 0.13 -4.98 105.19 100.40 1qgh n GLY 69 Ca 0.00 -1.86 -0.23 0.00 0.00 0.00 0.00 46.02 43.93 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 -2.86 2.33 0.52 1.61 0.01 -1.26 -4.27 113.70 109.77 1qgh s SER 70 Ca 0.30 -0.80 -0.22 0.00 1.31 0.00 0.00 55.95 56.54 1qgh s SER 70 Cb -0.01 0.10 -0.06 0.00 0.21 0.00 0.00 66.02 66.26 1qgh s SER 70 CO 0.20 -0.39 1.25 -2.16 0.41 0.00 0.00 173.24 172.55 1qgh s PRO 71 N 2.24 3.38 0.62 12.44 0.04 -1.26 -4.98 135.00 147.48 1qgh s PRO 71 Ca 0.08 1.96 -0.19 0.00 0.04 0.00 0.00 61.00 62.89 1qgh s PRO 71 Cb -0.15 -2.27 -0.02 0.00 0.04 0.00 0.00 34.50 32.10 1qgh s PRO 71 CO -0.27 -0.91 1.28 -0.06 0.04 0.00 0.00 177.00 177.08 1qgh s PHE 72 N -1.46 2.19 -0.34 0.56 0.08 -1.26 -4.95 117.98 112.80 1qgh s PHE 72 Ca 0.69 1.48 0.15 0.00 0.12 0.00 0.00 56.93 59.37 1qgh s PHE 72 Cb -0.33 -3.65 0.44 0.00 -0.57 0.00 0.00 43.02 38.90 1qgh s PHE 72 CO 0.39 -2.73 1.25 -1.13 -0.10 0.00 0.00 175.22 172.90 1qgh n SER 73 N -1.70 -0.26 -3.58 1.36 3.41 -1.26 -4.95 113.62 106.64 1qgh n SER 73 Ca 0.15 -2.37 -0.16 0.00 -0.26 0.00 0.00 58.87 56.22 1qgh n SER 73 Cb 0.48 0.25 -0.06 0.00 -0.26 0.00 0.00 64.21 64.61 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 -1.46 0.02 0.40 6.66 -4.23 -1.26 -5.03 115.64 110.74 1qgh s THR 74 Ca 0.21 -0.14 0.06 0.00 -1.18 0.00 0.00 61.69 60.64 1qgh s THR 74 Cb 0.41 -0.91 0.26 0.00 1.34 0.00 0.00 72.50 73.60 1qgh s THR 74 CO -0.06 -0.08 2.04 -0.07 -0.54 0.00 0.00 174.62 175.91 1qgh h LEU 75 N 3.15 0.49 0.23 4.79 4.07 -1.98 -1.27 115.31 124.79 1qgh h LEU 75 Ca -0.28 -0.02 0.00 0.00 0.08 0.00 0.00 57.88 57.66 1qgh h LEU 75 Cb 1.16 -0.12 -0.01 0.00 1.08 0.00 0.00 40.66 42.76 1qgh h LEU 75 CO 0.40 0.38 -0.20 0.50 -1.08 0.00 0.00 178.44 178.43 1qgh h LYS 76 N 0.57 -0.44 -0.82 1.13 3.64 -1.99 0.34 116.57 119.01 1qgh h LYS 76 Ca 0.15 0.03 0.02 0.00 -1.27 0.00 0.00 60.65 59.59 1qgh h LYS 76 Cb -0.03 0.10 -0.04 0.00 -0.41 0.00 0.00 32.23 31.85 1qgh h LYS 76 CO -0.03 -0.29 0.54 0.93 -2.27 0.00 0.00 179.45 178.33 1qgh h GLU 77 N -0.45 1.02 0.19 1.90 5.08 -1.82 0.42 114.58 120.92 1qgh h GLU 77 Ca -0.01 -0.06 -0.01 0.00 -1.00 0.00 0.00 59.36 58.28 1qgh h GLU 77 Cb 0.41 -0.23 0.00 0.00 0.50 0.00 0.00 28.75 29.43 1qgh h GLU 77 CO -0.03 0.68 -0.09 0.74 -1.00 0.00 0.00 179.01 179.31 1qgh h PHE 78 N 1.05 -0.24 -0.83 4.33 0.04 -0.42 -0.43 116.94 120.44 1qgh h PHE 78 Ca 0.31 -0.01 0.12 0.00 2.80 0.00 0.00 57.97 61.20 1qgh h PHE 78 Cb -0.04 0.08 -0.08 0.00 2.20 0.00 0.00 35.95 38.11 1qgh h PHE 78 CO -0.00 0.00 0.45 -0.07 -0.60 0.00 0.00 178.31 178.09 1qgh h LEU 79 N -0.46 0.60 -1.28 1.54 3.38 0.14 0.13 115.31 119.37 1qgh h LEU 79 Ca -0.03 0.07 -0.07 0.00 0.09 0.00 0.00 57.88 57.94 1qgh h LEU 79 Cb 0.35 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 41.05 1qgh h LEU 79 CO 0.04 0.31 -0.24 -0.33 0.09 0.00 0.00 178.44 178.31 1qgh h GLU 80 N 0.71 0.18 0.00 1.13 5.08 -0.57 -3.32 114.58 117.78 1qgh h GLU 80 Ca 0.43 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.73 1qgh h GLU 80 Cb 0.50 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.73 1qgh h GLU 80 CO -0.30 0.42 -0.95 0.09 -1.00 0.00 0.00 179.01 177.27 1qgh n ASN 81 N -4.19 0.95 -4.76 1.42 4.13 -0.20 -5.02 115.26 107.59 1qgh n ASN 81 Ca -0.01 -0.60 -0.36 0.00 1.68 0.00 0.00 54.58 55.30 1qgh n ASN 81 Cb 0.34 1.19 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 -2.52 2.65 -0.27 5.41 0.00 0.34 -4.84 121.76 122.54 1qgh s ALA 82 Ca 0.02 0.92 0.22 0.00 0.00 0.00 0.00 51.96 53.12 1qgh s ALA 82 Cb 0.10 -3.40 -0.30 0.00 0.00 0.00 0.00 23.12 19.52 1qgh s ALA 82 CO 0.58 -0.94 0.60 -1.13 0.00 0.00 0.00 175.76 174.87 1qgh n SER 83 N -1.36 0.26 -4.72 0.00 3.41 -1.26 -4.90 113.62 105.04 1qgh n SER 83 Ca 0.12 -0.22 -0.42 0.00 -0.26 0.00 0.00 58.87 58.09 1qgh n SER 83 Cb 0.50 1.71 -0.03 0.00 -0.26 0.00 0.00 64.21 66.13 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 -3.39 3.19 0.23 -3.33 1.01 -1.26 -5.00 120.40 111.84 1qgh s VAL 84 Ca -0.04 0.87 -0.09 0.00 0.00 0.00 0.00 61.98 62.72 1qgh s VAL 84 Cb 0.14 -3.56 -0.07 0.00 0.00 0.00 0.00 36.38 32.90 1qgh s VAL 84 CO 0.90 0.08 0.54 -1.61 0.00 0.00 0.00 175.10 175.00 1qgh s GLU 85 N 0.91 3.78 0.13 2.72 0.41 -1.26 -4.99 118.70 120.39 1qgh s GLU 85 Ca 0.64 0.23 0.04 0.00 -0.41 0.00 0.00 54.97 55.47 1qgh s GLU 85 Cb -0.38 -2.66 -0.04 0.00 -1.78 0.00 0.00 34.13 29.27 1qgh s GLU 85 CO 0.32 0.32 -0.09 -1.83 -0.49 0.00 0.00 175.26 173.49 1qgh s GLU 86 N -2.84 0.98 -0.23 1.61 -1.05 -1.26 -5.01 118.70 110.90 1qgh s GLU 86 Ca 0.47 -1.41 -0.15 0.00 -0.15 0.00 0.00 54.97 53.73 1qgh s GLU 86 Cb -0.11 -0.49 0.07 0.00 -0.44 0.00 0.00 34.13 33.16 1qgh s GLU 86 CO 0.22 0.05 0.58 0.00 0.95 0.00 0.00 175.26 177.06 1qgh s ALA 87 N -3.41 -1.53 0.52 -0.84 0.00 -1.26 -5.14 121.76 110.11 1qgh s ALA 87 Ca 0.15 1.98 -0.20 0.00 0.00 0.00 0.00 51.96 53.88 1qgh s ALA 87 Cb 0.03 -1.17 -0.09 0.00 0.00 0.00 0.00 23.12 21.90 1qgh s ALA 87 CO -0.01 -0.32 0.75 -0.35 0.00 0.00 0.00 175.76 175.83 1qgh n PRO 88 N 3.93 0.80 -3.14 0.00 -0.04 -1.26 -4.89 135.00 130.41 1qgh n PRO 88 Ca -0.20 0.30 -0.43 0.00 -0.04 0.00 0.00 63.50 63.14 1qgh n PRO 88 Cb 0.57 -1.87 -0.07 0.00 -0.04 0.00 0.00 33.50 32.09 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 -1.53 3.09 -0.01 0.54 5.04 -1.26 -4.85 117.35 118.36 1qgh s TYR 89 Ca 0.69 -0.07 -0.02 0.00 -2.44 0.00 0.00 57.07 55.23 1qgh s TYR 89 Cb -0.48 -3.26 -0.01 0.00 0.35 0.00 0.00 41.96 38.56 1qgh s TYR 89 CO 0.53 -0.82 -0.04 0.25 -1.34 0.00 0.00 175.55 174.14 1qgh n THR 90 N 5.76 0.28 -2.88 4.34 -2.24 -1.26 -5.01 114.28 113.26 1qgh n THR 90 Ca -0.03 0.26 -0.36 0.00 -2.27 0.00 0.00 64.05 61.65 1qgh n THR 90 Cb 0.48 -1.40 -0.06 0.00 -2.10 0.00 0.00 70.33 67.25 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 -1.30 4.42 0.31 -0.78 2.20 -1.26 -5.02 119.74 118.32 1qgh s LYS 91 Ca -0.03 1.15 -0.29 0.00 -0.36 0.00 0.00 55.97 56.44 1qgh s LYS 91 Cb 0.00 -2.71 -0.11 0.00 -1.51 0.00 0.00 37.83 33.51 1qgh s LYS 91 CO 0.04 0.26 1.46 -2.14 -0.36 0.00 0.00 175.35 174.61 1qgh s PRO 92 N -2.25 4.20 0.27 4.03 0.02 -1.26 -5.03 135.00 134.98 1qgh s PRO 92 Ca 0.50 2.43 0.10 0.00 0.02 0.00 0.00 61.00 64.06 1qgh s PRO 92 Cb -0.16 -3.04 -0.05 0.00 0.02 0.00 0.00 34.50 31.27 1qgh s PRO 92 CO 0.21 -0.46 -0.17 0.15 -0.33 0.00 0.00 177.00 176.41 1qgh s LYS 93 N -1.19 1.59 0.70 5.54 1.02 -1.26 -5.16 119.74 120.99 1qgh s LYS 93 Ca 0.56 -1.74 -0.11 0.00 0.02 0.00 0.00 55.97 54.70 1qgh s LYS 93 Cb -0.44 -1.55 0.01 0.00 -0.52 0.00 0.00 37.83 35.33 1qgh s LYS 93 CO 0.52 0.25 1.07 0.99 -0.92 0.00 0.00 175.35 177.27 1qgh s THR 94 N -2.68 3.80 0.12 2.17 2.01 -1.26 -4.86 115.64 114.95 1qgh s THR 94 Ca 0.28 0.58 -0.23 0.00 0.31 0.00 0.00 61.69 62.64 1qgh s THR 94 Cb -0.03 -3.47 -0.04 0.00 0.01 0.00 0.00 72.50 68.97 1qgh s THR 94 CO 0.13 -0.76 1.67 -0.03 -0.69 0.00 0.00 174.62 174.93 1qgh h MET 95 N -0.68 -0.21 -0.99 4.92 4.05 -1.99 0.27 114.93 120.29 1qgh h MET 95 Ca -0.45 0.01 0.12 0.00 -0.28 0.00 0.00 59.70 59.10 1qgh h MET 95 Cb 1.23 0.05 -0.08 0.00 -0.80 0.00 0.00 31.60 32.00 1qgh h MET 95 CO 0.61 -0.14 0.62 -0.44 0.23 0.00 0.00 176.91 177.79 1qgh h ASP 96 N -0.22 0.91 -0.71 1.39 5.19 -1.95 0.74 116.42 121.76 1qgh h ASP 96 Ca 0.08 0.05 -0.06 0.00 -0.62 0.00 0.00 57.03 56.47 1qgh h ASP 96 Cb 0.33 -0.13 -0.03 0.00 0.18 0.00 0.00 39.33 39.67 1qgh h ASP 96 CO -0.20 0.48 0.20 1.56 -3.12 0.00 0.00 179.24 178.16 1qgh h GLN 97 N 0.98 1.13 -0.12 3.56 4.20 -1.24 0.20 115.11 123.82 1qgh h GLN 97 Ca 0.49 -0.26 -0.01 0.00 0.06 0.00 0.00 58.65 58.93 1qgh h GLN 97 Cb 0.48 -0.16 -0.00 0.00 0.30 0.00 0.00 27.48 28.10 1qgh h GLN 97 CO -0.27 0.98 0.03 -0.07 -0.67 0.00 0.00 178.83 178.83 1qgh h LEU 98 N 1.08 0.17 -0.70 1.46 3.38 0.29 -1.93 115.31 119.06 1qgh h LEU 98 Ca 0.23 -0.23 -0.00 0.00 0.09 0.00 0.00 57.88 57.97 1qgh h LEU 98 Cb 0.34 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 41.01 1qgh h LEU 98 CO -0.00 0.35 0.42 0.24 0.09 0.00 0.00 178.44 179.54 1qgh h MET 99 N -0.01 0.95 -0.54 1.13 2.86 0.54 0.15 114.93 120.01 1qgh h MET 99 Ca 0.04 -0.09 0.02 0.00 -2.06 0.00 0.00 59.70 57.61 1qgh h MET 99 Cb 0.25 -0.20 -0.03 0.00 0.06 0.00 0.00 31.60 31.68 1qgh h MET 99 CO 0.00 0.68 0.36 0.93 1.06 0.00 0.00 176.91 179.94 1qgh h GLU 100 N 0.96 0.64 -0.22 1.72 5.08 -0.42 0.36 114.58 122.69 1qgh h GLU 100 Ca 0.25 -0.04 -0.07 0.00 -1.00 0.00 0.00 59.36 58.50 1qgh h GLU 100 Cb -0.03 -0.14 -0.00 0.00 0.50 0.00 0.00 28.75 29.07 1qgh h GLU 100 CO -0.05 0.42 -0.15 0.22 -1.00 0.00 0.00 179.01 178.45 1qgh h ASP 101 N 0.66 0.52 -0.08 1.42 3.58 -0.42 -1.17 116.42 120.92 1qgh h ASP 101 Ca 0.21 -0.44 0.03 0.00 0.42 0.00 0.00 57.03 57.25 1qgh h ASP 101 Cb 0.03 -0.14 -0.03 0.00 1.72 0.00 0.00 39.33 40.90 1qgh h ASP 101 CO -0.05 0.85 -0.11 0.25 -2.88 0.00 0.00 179.24 177.30 1qgh h LEU 102 N 0.19 -0.33 -1.21 2.28 6.46 0.11 -1.43 115.31 121.38 1qgh h LEU 102 Ca 0.04 0.06 -0.01 0.00 -0.12 0.00 0.00 57.88 57.85 1qgh h LEU 102 Cb 0.67 0.16 -0.03 0.00 -0.73 0.00 0.00 40.66 40.73 1qgh h LEU 102 CO 0.04 -0.15 0.34 0.58 -0.62 0.00 0.00 178.44 178.63 1qgh h VAL 103 N -0.15 1.20 -0.48 1.05 2.07 -0.27 0.48 116.25 120.14 1qgh h VAL 103 Ca 0.07 -0.50 -0.02 0.00 0.82 0.00 0.00 66.70 67.07 1qgh h VAL 103 Cb 0.24 0.34 -0.02 0.00 -1.52 0.00 0.00 31.29 30.33 1qgh h VAL 103 CO -0.17 0.22 0.23 1.23 0.02 0.00 0.00 177.57 179.11 1qgh h GLY 104 N 0.95 0.74 1.06 2.17 0.00 -0.74 0.43 103.07 107.68 1qgh h GLY 104 Ca 0.23 -0.37 -0.04 0.00 0.00 0.00 0.00 47.33 47.15 1qgh h GLY 104 CO -0.04 0.35 0.33 -0.84 0.00 0.00 0.00 176.54 176.34 1qgh h THR 105 N 0.63 1.26 -0.11 4.70 2.02 -0.27 0.84 112.91 121.99 1qgh h THR 105 Ca 0.17 -0.81 0.02 0.00 0.77 0.00 0.00 66.41 66.56 1qgh h THR 105 Cb 0.11 0.29 -0.02 0.00 -1.74 0.00 0.00 68.15 66.79 1qgh h THR 105 CO -0.02 0.34 -0.04 -0.07 0.37 0.00 0.00 175.52 176.09 1qgh h LEU 106 N 1.17 -0.14 -0.85 2.58 3.38 -0.18 -0.85 115.31 120.43 1qgh h LEU 106 Ca 0.27 0.04 0.09 0.00 0.09 0.00 0.00 57.88 58.36 1qgh h LEU 106 Cb 0.20 0.08 -0.07 0.00 0.09 0.00 0.00 40.66 40.97 1qgh h LEU 106 CO -0.02 -0.05 0.50 -0.33 0.09 0.00 0.00 178.44 178.62 1qgh h GLU 107 N -0.02 0.84 -0.47 1.13 5.08 0.47 0.21 114.58 121.82 1qgh h GLU 107 Ca 0.06 -0.05 0.02 0.00 -1.00 0.00 0.00 59.36 58.39 1qgh h GLU 107 Cb 0.11 -0.19 -0.03 0.00 0.50 0.00 0.00 28.75 29.14 1qgh h GLU 107 CO -0.13 0.55 0.28 1.25 -1.00 0.00 0.00 179.01 179.97 1qgh h LEU 108 N 0.86 0.45 -0.47 1.33 6.46 0.31 -0.18 115.31 124.08 1qgh h LEU 108 Ca 0.40 0.00 -0.05 0.00 -0.12 0.00 0.00 57.88 58.11 1qgh h LEU 108 Cb 0.31 -0.09 -0.02 0.00 -0.73 0.00 0.00 40.66 40.13 1qgh h LEU 108 CO -0.22 0.32 0.11 -0.07 -0.62 0.00 0.00 178.44 177.95 1qgh h LEU 109 N 0.55 0.72 -0.07 2.25 3.38 -0.31 0.30 115.31 122.13 1qgh h LEU 109 Ca 0.19 -0.24 0.04 0.00 0.09 0.00 0.00 57.88 57.96 1qgh h LEU 109 Cb 0.02 -0.19 -0.06 0.00 0.09 0.00 0.00 40.66 40.52 1qgh h LEU 109 CO -0.09 0.77 -0.30 -0.09 0.09 0.00 0.00 178.44 178.82 1qgh h ARG 110 N 0.63 -0.39 -0.83 1.13 2.43 0.11 0.47 114.38 117.93 1qgh h ARG 110 Ca 0.15 0.03 -0.01 0.00 -0.81 0.00 0.00 59.98 59.34 1qgh h ARG 110 Cb 0.33 0.09 -0.04 0.00 -0.42 0.00 0.00 29.97 29.93 1qgh h ARG 110 CO 0.00 -0.26 0.49 -0.44 -1.51 0.00 0.00 179.97 178.25 1qgh h ASP 111 N -0.41 1.00 -0.25 -3.80 3.32 -0.81 -0.37 116.42 115.11 1qgh h ASP 111 Ca 0.08 -0.07 -0.11 0.00 0.02 0.00 0.00 57.03 56.94 1qgh h ASP 111 Cb 0.53 -0.25 -0.01 0.00 0.22 0.00 0.00 39.33 39.81 1qgh h ASP 111 CO -0.30 0.78 -0.24 -0.33 -1.72 0.00 0.00 179.24 177.42 1qgh h GLU 112 N 1.14 0.73 -0.77 3.56 5.08 -0.19 -2.33 114.58 121.80 1qgh h GLU 112 Ca 0.30 -0.30 -0.04 0.00 -1.00 0.00 0.00 59.36 58.32 1qgh h GLU 112 Cb -0.03 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.16 1qgh h GLU 112 CO -0.05 0.90 0.33 1.88 -1.00 0.00 0.00 179.01 181.07 1qgh h TYR 113 N 0.63 1.14 -0.98 4.33 -1.99 0.58 -0.15 116.97 120.52 1qgh h TYR 113 Ca 0.09 -0.07 0.10 0.00 2.00 0.00 0.00 58.73 60.84 1qgh h TYR 113 Cb 0.74 -0.35 -0.08 0.00 2.00 0.00 0.00 36.73 39.05 1qgh h TYR 113 CO 0.04 0.85 0.62 -0.22 -0.00 0.00 0.00 178.16 179.44 1qgh h LYS 114 N 1.11 1.00 -0.08 4.88 1.63 -0.58 1.27 116.57 125.80 1qgh h LYS 114 Ca 0.26 -0.06 -0.00 0.00 -0.85 0.00 0.00 60.65 60.00 1qgh h LYS 114 Cb 0.17 -0.23 -0.00 0.00 -0.60 0.00 0.00 32.23 31.57 1qgh h LYS 114 CO -0.03 0.66 0.05 1.96 -3.45 0.00 0.00 179.45 178.64 1qgh h GLN 115 N 1.03 0.11 -0.87 1.90 1.08 -0.69 -0.76 115.11 116.91 1qgh h GLN 115 Ca 0.46 -0.01 0.04 0.00 -1.45 0.00 0.00 58.65 57.69 1qgh h GLN 115 Cb 0.36 -0.02 -0.05 0.00 -0.05 0.00 0.00 27.48 27.72 1qgh h GLN 115 CO -0.23 0.14 0.57 0.78 -0.95 0.00 0.00 178.83 179.14 1qgh h GLY 116 N 0.06 1.24 1.02 3.46 0.00 0.11 0.19 103.07 109.15 1qgh h GLY 116 Ca 0.03 -0.42 0.01 0.00 0.00 0.00 0.00 47.33 46.94 1qgh h GLY 116 CO -0.01 0.36 0.64 -2.22 0.00 0.00 0.00 176.54 175.32 1qgh h ILE 117 N 1.08 1.26 -0.22 2.60 2.04 0.24 0.25 117.51 124.75 1qgh h ILE 117 Ca 0.35 -0.49 -0.20 0.00 1.00 0.00 0.00 64.86 65.51 1qgh h ILE 117 Cb 0.04 -0.18 0.00 0.00 -0.74 0.00 0.00 36.82 35.94 1qgh h ILE 117 CO -0.11 0.26 -0.65 -0.33 0.00 0.00 0.00 178.15 177.32 1qgh h GLU 118 N 1.35 0.81 0.07 2.37 5.08 0.69 -2.69 114.58 122.25 1qgh h GLU 118 Ca 0.36 -0.57 -0.00 0.00 -1.00 0.00 0.00 59.36 58.14 1qgh h GLU 118 Cb -0.13 0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.21 1qgh h GLU 118 CO -0.08 1.20 -0.03 1.25 -1.00 0.00 0.00 179.01 180.35 1qgh h LEU 119 N 0.59 -0.08 -1.83 1.33 5.85 -0.63 -0.10 115.31 120.45 1qgh h LEU 119 Ca -0.01 -0.19 -0.02 0.00 0.84 0.00 0.00 57.88 58.49 1qgh h LEU 119 Cb 1.26 0.02 -0.00 0.00 0.37 0.00 0.00 40.66 42.31 1qgh h LEU 119 CO 0.14 0.15 -0.09 0.00 -0.34 0.00 0.00 178.44 178.30 1qgh h THR 120 N -0.31 1.06 0.24 1.05 1.03 -0.53 -1.69 112.91 113.77 1qgh h THR 120 Ca -0.01 -0.31 -0.33 0.00 -0.01 0.00 0.00 66.41 65.75 1qgh h THR 120 Cb 0.27 1.17 0.04 0.00 -1.07 0.00 0.00 68.15 68.55 1qgh h THR 120 CO 0.02 0.09 -1.47 -0.78 -0.01 0.00 0.00 175.52 173.36 1qgh h ASP 121 N 0.00 0.81 -0.45 0.00 1.82 -1.08 0.24 116.42 117.76 1qgh h ASP 121 Ca -0.00 -0.92 0.03 0.00 -0.39 0.00 0.00 57.03 55.75 1qgh h ASP 121 Cb 0.16 -0.26 -0.04 0.00 0.68 0.00 0.00 39.33 39.87 1qgh h ASP 121 CO 0.01 1.71 0.24 0.11 -1.61 0.00 0.00 179.24 179.69 1qgh h LYS 122 N 0.11 0.46 0.00 0.28 1.57 -0.17 -0.12 116.57 118.71 1qgh h LYS 122 Ca -0.26 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.49 1qgh h LYS 122 Cb 2.14 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 34.34 1qgh h LYS 122 CO 0.26 0.30 0.00 0.39 -0.57 0.00 0.00 179.45 179.83 1qgh n GLU 123 N -4.89 0.05 -2.25 3.15 1.02 -0.75 -4.91 120.64 112.07 1qgh n GLU 123 Ca 0.03 0.14 -0.10 0.00 -0.02 0.00 0.00 57.16 57.20 1qgh n GLU 123 Cb 0.10 -1.50 -0.00 0.00 -0.02 0.00 0.00 31.44 30.02 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 0.59 -0.04 3.46 0.62 0.00 -0.06 -4.95 105.19 104.82 1qgh n GLY 124 Ca 0.06 -0.44 -0.44 0.00 0.00 0.00 0.00 46.02 45.20 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 -2.58 6.62 0.22 1.61 -1.08 -0.05 -4.86 116.67 116.56 1qgh s ASP 125 Ca 0.02 -1.99 -0.06 0.00 -0.52 0.00 0.00 52.55 49.99 1qgh s ASP 125 Cb -0.01 -2.42 0.20 0.00 -1.46 0.00 0.00 42.92 39.23 1qgh s ASP 125 CO 0.02 -1.11 1.77 0.44 0.52 0.00 0.00 175.17 176.81 1qgh h ASP 126 N 8.91 1.03 0.25 -0.34 3.32 -1.93 -1.91 116.42 125.76 1qgh h ASP 126 Ca 0.17 -0.19 -0.01 0.00 0.02 0.00 0.00 57.03 57.02 1qgh h ASP 126 Cb 1.02 -0.27 0.00 0.00 0.22 0.00 0.00 39.33 40.30 1qgh h ASP 126 CO 1.15 0.96 -0.12 0.58 -1.72 0.00 0.00 179.24 180.08 1qgh h VAL 127 N 1.06 0.80 -0.83 -1.35 2.07 -1.96 -1.20 116.25 114.84 1qgh h VAL 127 Ca 0.23 -0.32 0.02 0.00 0.82 0.00 0.00 66.70 67.44 1qgh h VAL 127 Cb 0.29 0.99 -0.04 0.00 -1.52 0.00 0.00 31.29 31.01 1qgh h VAL 127 CO -0.01 0.07 0.55 0.74 0.02 0.00 0.00 177.57 178.94 1qgh h THR 128 N -0.50 1.19 -0.17 2.57 2.02 -1.94 -1.45 112.91 114.64 1qgh h THR 128 Ca -0.03 -0.38 0.02 0.00 0.77 0.00 0.00 66.41 66.79 1qgh h THR 128 Cb 0.37 -0.01 -0.02 0.00 -1.74 0.00 0.00 68.15 66.75 1qgh h THR 128 CO 0.06 0.20 0.02 -1.13 0.37 0.00 0.00 175.52 175.04 1qgh h ASN 129 N 1.10 -0.02 -0.43 4.18 -0.73 -1.05 -1.45 115.58 117.17 1qgh h ASN 129 Ca 0.31 0.03 -0.06 0.00 1.87 0.00 0.00 56.30 58.45 1qgh h ASN 129 Cb -0.09 0.05 -0.02 0.00 0.27 0.00 0.00 38.32 38.52 1qgh h ASN 129 CO -0.07 0.01 0.07 0.44 -0.37 0.00 0.00 177.43 177.51 1qgh h ASP 130 N 0.08 0.74 0.04 1.15 5.19 -0.29 -2.10 116.42 121.23 1qgh h ASP 130 Ca 0.08 -0.15 0.02 0.00 -0.62 0.00 0.00 57.03 56.35 1qgh h ASP 130 Cb 0.08 -0.19 -0.02 0.00 0.18 0.00 0.00 39.33 39.37 1qgh h ASP 130 CO -0.11 0.76 -0.13 0.24 -3.12 0.00 0.00 179.24 176.88 1qgh h MET 131 N 0.75 -0.23 -0.88 3.56 2.86 -0.32 -1.17 114.93 119.50 1qgh h MET 131 Ca 0.16 0.02 0.05 0.00 -2.06 0.00 0.00 59.70 57.86 1qgh h MET 131 Cb 0.35 0.05 -0.06 0.00 0.06 0.00 0.00 31.60 32.00 1qgh h MET 131 CO 0.01 -0.15 0.56 -0.07 1.06 0.00 0.00 176.91 178.32 1qgh h LEU 132 N -0.24 0.91 -0.37 1.22 4.07 -1.14 -0.51 115.31 119.25 1qgh h LEU 132 Ca 0.03 0.00 0.01 0.00 0.08 0.00 0.00 57.88 58.01 1qgh h LEU 132 Cb 0.27 -0.19 -0.02 0.00 1.08 0.00 0.00 40.66 41.80 1qgh h LEU 132 CO -0.10 0.60 0.23 0.40 -1.08 0.00 0.00 178.44 178.50 1qgh h ILE 133 N 1.06 1.07 -0.66 1.22 2.04 -0.92 0.18 117.51 121.49 1qgh h ILE 133 Ca 0.37 -0.16 -0.02 0.00 1.00 0.00 0.00 64.86 66.05 1qgh h ILE 133 Cb 0.09 0.55 -0.03 0.00 -0.74 0.00 0.00 36.82 36.69 1qgh h ILE 133 CO -0.15 0.09 0.34 0.00 0.00 0.00 0.00 178.15 178.44 1qgh h ALA 134 N 1.15 0.85 -0.80 1.87 0.00 -0.53 -0.07 119.26 121.72 1qgh h ALA 134 Ca 0.14 -0.12 -0.04 0.00 0.00 0.00 0.00 54.91 54.90 1qgh h ALA 134 Cb -0.03 -0.26 -0.04 0.00 0.00 0.00 0.00 17.79 17.46 1qgh h ALA 134 CO -0.05 0.38 0.36 0.74 0.00 0.00 0.00 179.25 180.69 1qgh h PHE 135 N 0.90 1.17 -0.66 0.00 0.04 -0.65 -2.70 116.94 115.04 1qgh h PHE 135 Ca 0.23 -0.07 0.01 0.00 2.80 0.00 0.00 57.97 60.94 1qgh h PHE 135 Cb 0.07 -0.36 -0.03 0.00 2.20 0.00 0.00 35.95 37.83 1qgh h PHE 135 CO -0.00 0.86 0.44 -0.22 -0.60 0.00 0.00 178.31 178.79 1qgh h LYS 136 N 1.15 0.88 -0.43 1.51 3.64 0.32 -0.88 116.57 122.76 1qgh h LYS 136 Ca 0.27 -0.05 0.09 0.00 -1.27 0.00 0.00 60.65 59.69 1qgh h LYS 136 Cb 0.15 -0.20 -0.09 0.00 -0.41 0.00 0.00 32.23 31.68 1qgh h LYS 136 CO -0.03 0.58 -0.20 0.00 -2.27 0.00 0.00 179.45 177.53 1qgh h ALA 137 N 1.24 0.11 -0.39 5.00 0.00 -0.73 0.14 119.26 124.63 1qgh h ALA 137 Ca 0.24 0.15 -0.04 0.00 0.00 0.00 0.00 54.91 55.27 1qgh h ALA 137 Cb -0.10 0.49 -0.02 0.00 0.00 0.00 0.00 17.79 18.17 1qgh h ALA 137 CO -0.05 -0.56 0.11 1.03 0.00 0.00 0.00 179.25 179.78 1qgh h SER 138 N -0.12 0.58 -0.90 0.00 0.87 -1.26 -2.54 113.55 110.19 1qgh h SER 138 Ca 0.21 -0.22 0.08 0.00 -1.23 0.00 0.00 61.79 60.63 1qgh h SER 138 Cb 0.44 -0.15 -0.07 0.00 -0.44 0.00 0.00 62.40 62.17 1qgh h SER 138 CO -0.50 0.65 0.55 0.40 -0.53 0.00 0.00 176.83 177.40 1qgh h ILE 139 N 0.49 0.99 -0.89 2.23 2.04 0.07 0.35 117.51 122.78 1qgh h ILE 139 Ca 0.12 -0.33 -0.01 0.00 1.00 0.00 0.00 64.86 65.65 1qgh h ILE 139 Cb 0.29 -0.05 -0.04 0.00 -0.74 0.00 0.00 36.82 36.27 1qgh h ILE 139 CO -0.00 0.17 0.53 0.44 0.00 0.00 0.00 178.15 179.30 1qgh h ASP 140 N 0.95 1.07 -0.24 1.72 3.32 -0.57 0.32 116.42 123.00 1qgh h ASP 140 Ca 0.41 -0.07 -0.07 0.00 0.02 0.00 0.00 57.03 57.32 1qgh h ASP 140 Cb 0.29 -0.27 -0.01 0.00 0.22 0.00 0.00 39.33 39.56 1qgh h ASP 140 CO -0.21 0.82 -0.13 0.50 -1.72 0.00 0.00 179.24 178.50 1qgh h LYS 141 N 1.22 0.51 -0.56 3.56 3.64 -0.84 -0.88 116.57 123.22 1qgh h LYS 141 Ca 0.32 -0.23 0.01 0.00 -1.27 0.00 0.00 60.65 59.48 1qgh h LYS 141 Cb -0.05 -0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 31.73 1qgh h LYS 141 CO -0.06 0.79 0.36 0.45 -2.27 0.00 0.00 179.45 178.72 1qgh h HIS 142 N 0.23 0.69 -0.85 1.91 3.86 -0.51 -0.02 115.15 120.46 1qgh h HIS 142 Ca 0.05 0.02 0.09 0.00 -1.16 0.00 0.00 60.37 59.37 1qgh h HIS 142 Cb 0.64 -0.23 -0.07 0.00 1.06 0.00 0.00 27.41 28.81 1qgh h HIS 142 CO 0.06 0.42 0.50 0.82 0.86 0.00 0.00 177.93 180.60 1qgh h ILE 143 N 0.74 0.95 -0.06 2.45 2.04 0.05 0.78 117.51 124.45 1qgh h ILE 143 Ca 0.21 -0.29 -0.00 0.00 1.00 0.00 0.00 64.86 65.77 1qgh h ILE 143 Cb -0.06 0.02 -0.00 0.00 -0.74 0.00 0.00 36.82 36.04 1qgh h ILE 143 CO -0.06 0.16 0.02 -0.25 0.00 0.00 0.00 178.15 178.02 1qgh h TRP 144 N 0.86 0.10 -0.48 1.37 7.01 -0.23 -2.06 115.95 122.53 1qgh h TRP 144 Ca 0.40 -0.01 -0.01 0.00 2.11 0.00 0.00 58.89 61.38 1qgh h TRP 144 Cb 0.32 -0.03 -0.02 0.00 -2.10 0.00 0.00 29.16 27.32 1qgh h TRP 144 CO -0.05 0.26 0.26 0.52 -2.79 0.00 0.00 178.44 176.64 1qgh h MET 145 N -0.09 0.67 0.00 2.65 2.86 -0.08 -0.65 114.93 120.29 1qgh h MET 145 Ca 0.02 -0.08 -0.09 0.00 -2.06 0.00 0.00 59.70 57.49 1qgh h MET 145 Cb 0.21 -0.13 -0.01 0.00 0.06 0.00 0.00 31.60 31.72 1qgh h MET 145 CO -0.00 0.53 -0.43 0.74 1.06 0.00 0.00 176.91 178.80 1qgh h PHE 146 N 0.63 0.00 -0.28 -0.22 0.04 -0.92 -2.11 116.94 114.08 1qgh h PHE 146 Ca 0.17 0.00 -0.10 0.00 2.80 0.00 0.00 57.97 60.83 1qgh h PHE 146 Cb 0.05 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 38.20 1qgh h PHE 146 CO -0.02 0.43 -0.23 0.87 -0.60 0.00 0.00 178.31 178.77 1qgh h LYS 147 N 0.00 0.65 -0.91 1.51 1.57 -1.09 -1.19 116.57 117.11 1qgh h LYS 147 Ca -0.00 -0.32 0.03 0.00 -1.87 0.00 0.00 60.65 58.48 1qgh h LYS 147 Cb 0.84 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 33.10 1qgh h LYS 147 CO 0.06 0.92 0.60 0.00 -0.57 0.00 0.00 179.45 180.46 1qgh h ALA 148 N 0.71 1.40 -0.65 3.86 0.00 -0.85 0.17 119.26 123.90 1qgh h ALA 148 Ca 0.05 -0.05 0.03 0.00 0.00 0.00 0.00 54.91 54.94 1qgh h ALA 148 Cb 0.78 -0.34 -0.04 0.00 0.00 0.00 0.00 17.79 18.19 1qgh h ALA 148 CO 0.06 0.52 0.40 0.35 0.00 0.00 0.00 179.25 180.58 1qgh h PHE 149 N 1.17 0.75 0.00 0.00 3.57 -1.15 0.12 116.94 121.40 1qgh h PHE 149 Ca 0.36 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.88 1qgh h PHE 149 Cb -0.03 -0.24 0.00 0.00 2.79 0.00 0.00 35.95 38.47 1qgh h PHE 149 CO -0.00 0.43 0.00 1.28 -2.23 0.00 0.00 178.31 177.79 1qgh n LEU 150 N -4.70 0.00 -0.31 0.59 4.77 -0.47 -4.89 117.00 111.98 1qgh n LEU 150 Ca 0.07 0.00 -0.04 0.00 -0.03 0.00 0.00 56.01 56.00 1qgh n LEU 150 Cb 0.09 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.16 1qgh n LEU 150 CO 0.33 0.00 -0.04 0.61 -1.33 0.00 0.00 177.39 176.96 1qgh n GLY 151 N 0.64 0.68 3.77 -0.72 0.00 0.41 -5.03 105.19 104.94 1qgh n GLY 151 Ca 0.14 -0.50 -0.23 0.00 0.00 0.00 0.00 46.02 45.43 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 -1.85 2.36 0.48 1.61 -0.14 0.47 -4.97 119.74 117.70 1qgh s LYS 152 Ca 0.00 -1.65 -0.09 0.00 -1.36 0.00 0.00 55.97 52.87 1qgh s LYS 152 Cb 0.00 -2.16 -0.05 0.00 -1.68 0.00 0.00 37.83 33.94 1qgh s LYS 152 CO 0.00 -0.05 0.84 0.00 -0.76 0.00 0.00 175.35 175.38 1qgh s ALA 153 N -2.50 3.30 0.13 5.17 0.00 -1.26 -3.44 121.76 123.16 1qgh s ALA 153 Ca 0.42 -0.25 -0.19 0.00 0.00 0.00 0.00 51.96 51.93 1qgh s ALA 153 Cb -0.00 -2.77 -0.02 0.00 0.00 0.00 0.00 23.12 20.33 1qgh s ALA 153 CO 0.24 -0.27 1.73 -1.35 0.00 0.00 0.00 175.76 176.11 1qgh h PRO 154 N 0.59 0.10 -0.61 0.00 0.11 -1.87 -2.26 132.00 128.06 1qgh h PRO 154 Ca -0.46 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.64 1qgh h PRO 154 Cb 1.19 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.28 1qgh h PRO 154 CO 0.62 0.07 0.00 1.28 -0.21 0.00 0.00 178.00 179.76 1qgh n LEU 155 N -5.11 3.26 0.00 2.35 4.77 -1.26 -4.86 117.00 116.15 1qgh n LEU 155 Ca -0.02 -1.64 0.00 0.00 -0.03 0.00 0.00 56.01 54.32 1qgh n LEU 155 Cb 0.11 -0.47 0.00 0.00 -2.33 0.00 0.00 43.42 40.73 1qgh n LEU 155 CO 0.27 0.56 0.00 1.21 -1.33 0.00 0.00 177.39 178.09