#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 -0.17 0.15 4.52 -4.77 -1.26 -5.03 116.67 110.11 1qgh s ASP 8 Ca 0.00 0.06 -0.18 0.00 -3.30 0.00 0.00 52.55 49.13 1qgh s ASP 8 Cb 0.00 0.17 0.04 0.00 -1.09 0.00 0.00 42.92 42.04 1qgh s ASP 8 CO 0.00 -0.25 1.72 0.74 0.70 0.00 0.00 175.17 178.08 1qgh h THR 9 N 2.08 0.80 -0.90 2.11 2.02 -1.98 0.31 112.91 117.36 1qgh h THR 9 Ca -0.11 -0.04 -0.02 0.00 0.77 0.00 0.00 66.41 67.01 1qgh h THR 9 Cb 1.17 0.68 -0.04 0.00 -1.74 0.00 0.00 68.15 68.22 1qgh h THR 9 CO 0.24 0.02 0.48 0.11 0.37 0.00 0.00 175.52 176.75 1qgh h LYS 10 N 0.11 1.26 -0.36 6.66 1.57 -1.98 0.25 116.57 124.09 1qgh h LYS 10 Ca 0.14 -0.15 -0.11 0.00 -1.87 0.00 0.00 60.65 58.66 1qgh h LYS 10 Cb 0.18 -0.24 -0.01 0.00 0.08 0.00 0.00 32.23 32.24 1qgh h LYS 10 CO -0.23 0.93 -0.23 0.93 -0.57 0.00 0.00 179.45 180.28 1qgh h GLU 11 N 1.26 0.71 0.22 3.15 3.07 -1.75 -1.45 114.58 119.79 1qgh h GLU 11 Ca 0.31 -0.28 -0.01 0.00 -0.50 0.00 0.00 59.36 58.88 1qgh h GLU 11 Cb 0.04 -0.04 0.00 0.00 -0.84 0.00 0.00 28.75 27.92 1qgh h GLU 11 CO -0.05 0.87 -0.10 0.35 -1.40 0.00 0.00 179.01 178.68 1qgh h PHE 12 N 0.62 -0.27 -0.61 4.33 3.57 0.14 -1.44 116.94 123.28 1qgh h PHE 12 Ca 0.09 -0.01 0.04 0.00 3.53 0.00 0.00 57.97 61.62 1qgh h PHE 12 Cb 0.72 0.09 -0.04 0.00 2.79 0.00 0.00 35.95 39.50 1qgh h PHE 12 CO 0.03 -0.06 0.36 -0.07 -2.23 0.00 0.00 178.31 176.34 1qgh h LEU 13 N -0.43 0.56 -1.13 0.59 4.07 -0.51 -1.35 115.31 117.12 1qgh h LEU 13 Ca -0.03 0.01 -0.06 0.00 0.08 0.00 0.00 57.88 57.88 1qgh h LEU 13 Cb 0.33 -0.10 -0.02 0.00 1.08 0.00 0.00 40.66 41.95 1qgh h LEU 13 CO 0.05 0.39 -0.05 -1.13 -1.08 0.00 0.00 178.44 176.61 1qgh h ASN 14 N 0.69 0.53 -0.73 -0.43 -0.73 -1.15 -1.09 115.58 112.66 1qgh h ASN 14 Ca 0.26 -0.12 -0.01 0.00 1.87 0.00 0.00 56.30 58.30 1qgh h ASN 14 Cb 0.08 -0.14 -0.04 0.00 0.27 0.00 0.00 38.32 38.50 1qgh h ASN 14 CO -0.13 0.63 0.44 -0.74 -0.37 0.00 0.00 177.43 177.26 1qgh h HIS 15 N 0.52 0.98 -0.27 0.67 2.76 -0.18 -1.77 115.15 117.86 1qgh h HIS 15 Ca 0.10 -0.00 -0.11 0.00 -2.20 0.00 0.00 60.37 58.16 1qgh h HIS 15 Cb 0.41 -0.32 -0.01 0.00 1.55 0.00 0.00 27.41 29.04 1qgh h HIS 15 CO 0.02 0.66 -0.30 1.96 -1.30 0.00 0.00 177.93 178.97 1qgh h GLN 16 N 1.03 0.55 -0.94 5.26 1.08 -0.51 -0.32 115.11 121.26 1qgh h GLN 16 Ca 0.27 -0.23 0.04 0.00 -1.45 0.00 0.00 58.65 57.28 1qgh h GLN 16 Cb -0.03 -0.02 -0.06 0.00 -0.05 0.00 0.00 27.48 27.33 1qgh h GLN 16 CO -0.05 0.79 0.61 0.28 -0.95 0.00 0.00 178.83 179.51 1qgh h VAL 17 N 0.47 1.14 0.08 -0.54 2.07 -0.50 0.42 116.25 119.39 1qgh h VAL 17 Ca 0.06 -0.40 -0.00 0.00 0.82 0.00 0.00 66.70 67.18 1qgh h VAL 17 Cb 0.76 -0.11 0.00 0.00 -1.52 0.00 0.00 31.29 30.41 1qgh h VAL 17 CO 0.06 0.21 -0.04 0.00 0.02 0.00 0.00 177.57 177.82 1qgh h ALA 18 N 1.46 -0.11 -0.40 1.67 0.00 -0.78 -2.48 119.26 118.62 1qgh h ALA 18 Ca 0.38 -0.20 0.06 0.00 0.00 0.00 0.00 54.91 55.15 1qgh h ALA 18 Cb 0.05 0.04 -0.05 0.00 0.00 0.00 0.00 17.79 17.83 1qgh h ALA 18 CO -0.12 -0.36 0.07 -0.91 0.00 0.00 0.00 179.25 177.93 1qgh h ASN 19 N -0.52 -0.00 -0.83 0.00 2.35 -0.24 -2.48 115.58 113.86 1qgh h ASN 19 Ca -0.01 0.07 0.06 0.00 -0.55 0.00 0.00 56.30 55.87 1qgh h ASN 19 Cb 0.44 0.10 -0.06 0.00 0.05 0.00 0.00 38.32 38.84 1qgh h ASN 19 CO 0.02 0.03 0.51 -0.07 -1.65 0.00 0.00 177.43 176.27 1qgh h LEU 20 N 0.20 0.80 -1.28 1.61 4.07 -0.20 0.81 115.31 121.33 1qgh h LEU 20 Ca 0.19 0.02 -0.07 0.00 0.08 0.00 0.00 57.88 58.10 1qgh h LEU 20 Cb 0.24 -0.15 -0.01 0.00 1.08 0.00 0.00 40.66 41.82 1qgh h LEU 20 CO -0.26 0.52 -0.32 0.78 -1.08 0.00 0.00 178.44 178.08 1qgh h ASN 21 N 0.94 0.07 -0.09 -0.43 2.35 -1.05 -0.45 115.58 116.90 1qgh h ASN 21 Ca 0.36 -0.02 -0.17 0.00 -0.55 0.00 0.00 56.30 55.92 1qgh h ASN 21 Cb 0.17 -0.02 0.01 0.00 0.05 0.00 0.00 38.32 38.53 1qgh h ASN 21 CO -0.17 0.39 -0.60 0.58 -1.65 0.00 0.00 177.43 175.97 1qgh h VAL 22 N 0.06 1.35 -0.83 2.81 2.07 -0.82 -3.07 116.25 117.82 1qgh h VAL 22 Ca 0.01 -1.91 -0.04 0.00 0.82 0.00 0.00 66.70 65.58 1qgh h VAL 22 Cb 0.60 2.21 -0.04 0.00 -1.52 0.00 0.00 31.29 32.54 1qgh h VAL 22 CO 0.04 0.58 0.36 0.15 0.02 0.00 0.00 177.57 178.72 1qgh h PHE 23 N 0.19 1.23 -0.78 1.57 3.57 -0.51 -1.55 116.94 120.67 1qgh h PHE 23 Ca -0.05 -0.08 -0.03 0.00 3.53 0.00 0.00 57.97 61.35 1qgh h PHE 23 Cb 1.25 -0.37 -0.04 0.00 2.79 0.00 0.00 35.95 39.58 1qgh h PHE 23 CO 0.11 0.91 0.39 0.00 -2.23 0.00 0.00 178.31 177.49 1qgh h THR 24 N 1.19 1.24 -0.07 4.41 1.03 -1.13 0.18 112.91 119.77 1qgh h THR 24 Ca 0.28 -0.66 -0.14 0.00 -0.01 0.00 0.00 66.41 65.88 1qgh h THR 24 Cb 0.18 0.23 -0.01 0.00 -1.07 0.00 0.00 68.15 67.48 1qgh h THR 24 CO -0.03 0.28 -0.60 0.58 -0.01 0.00 0.00 175.52 175.74 1qgh h VAL 25 N 1.10 1.39 -0.51 0.00 2.07 -1.35 -2.75 116.25 116.20 1qgh h VAL 25 Ca 0.27 -1.97 -0.07 0.00 0.82 0.00 0.00 66.70 65.75 1qgh h VAL 25 Cb 0.09 2.00 -0.02 0.00 -1.52 0.00 0.00 31.29 31.83 1qgh h VAL 25 CO -0.04 0.58 0.04 0.50 0.02 0.00 0.00 177.57 178.67 1qgh h LYS 26 N 0.18 0.82 -0.56 1.57 3.64 -0.04 -0.93 116.57 121.25 1qgh h LYS 26 Ca -0.01 -0.21 -0.01 0.00 -1.27 0.00 0.00 60.65 59.15 1qgh h LYS 26 Cb 1.10 -0.10 -0.03 0.00 -0.41 0.00 0.00 32.23 32.79 1qgh h LYS 26 CO 0.09 0.80 0.30 0.82 -2.27 0.00 0.00 179.45 179.19 1qgh h ILE 27 N 0.77 1.19 -0.80 2.00 2.04 -0.51 -2.01 117.51 120.20 1qgh h ILE 27 Ca 0.16 -0.49 -0.01 0.00 1.00 0.00 0.00 64.86 65.52 1qgh h ILE 27 Cb 0.42 0.49 -0.04 0.00 -0.74 0.00 0.00 36.82 36.95 1qgh h ILE 27 CO 0.01 0.21 0.48 0.45 0.00 0.00 0.00 178.15 179.30 1qgh h HIS 28 N 0.75 1.06 -0.56 1.37 3.86 -1.13 -2.58 115.15 117.92 1qgh h HIS 28 Ca 0.20 -0.01 0.05 0.00 -1.16 0.00 0.00 60.37 59.45 1qgh h HIS 28 Cb 0.06 -0.35 -0.05 0.00 1.06 0.00 0.00 27.41 28.14 1qgh h HIS 28 CO -0.01 0.71 0.29 0.37 0.86 0.00 0.00 177.93 180.15 1qgh h GLN 29 N 1.10 0.53 -0.47 2.45 4.15 -0.49 0.08 115.11 122.45 1qgh h GLN 29 Ca 0.29 -0.03 0.00 0.00 0.77 0.00 0.00 58.65 59.68 1qgh h GLN 29 Cb -0.03 -0.12 -0.02 0.00 0.21 0.00 0.00 27.48 27.52 1qgh h GLN 29 CO -0.05 0.35 0.31 0.82 -1.93 0.00 0.00 178.83 178.33 1qgh h ILE 30 N 0.55 1.12 -0.06 2.39 2.04 -1.09 -1.04 117.51 121.42 1qgh h ILE 30 Ca 0.25 -0.23 -0.11 0.00 1.00 0.00 0.00 64.86 65.77 1qgh h ILE 30 Cb 0.16 0.44 -0.01 0.00 -0.74 0.00 0.00 36.82 36.66 1qgh h ILE 30 CO -0.17 0.12 -0.48 -0.74 0.00 0.00 0.00 178.15 176.88 1qgh h HIS 31 N 0.63 0.17 0.15 1.37 6.17 -1.25 0.36 115.15 122.75 1qgh h HIS 31 Ca 0.17 -0.05 -0.21 0.00 0.71 0.00 0.00 60.37 60.99 1qgh h HIS 31 Cb -0.07 -0.04 0.02 0.00 2.52 0.00 0.00 27.41 29.85 1qgh h HIS 31 CO -0.04 0.60 -0.96 -1.49 0.71 0.00 0.00 177.93 176.75 1qgh h TRP 32 N 0.11 0.58 0.00 5.26 6.55 -0.82 -3.39 115.95 124.25 1qgh h TRP 32 Ca 0.00 -0.43 0.00 0.00 0.95 0.00 0.00 58.89 59.42 1qgh h TRP 32 Cb 0.89 -0.02 0.00 0.00 -0.86 0.00 0.00 29.16 29.17 1qgh h TRP 32 CO 0.01 1.37 -0.82 0.66 -1.05 0.00 0.00 178.44 178.60 1qgh n TYR 33 N -4.06 0.56 -1.48 0.49 4.01 -0.41 -4.96 117.16 111.31 1qgh n TYR 33 Ca -0.15 0.16 -0.36 0.00 -0.16 0.00 0.00 57.90 57.39 1qgh n TYR 33 Cb 0.86 -0.66 0.08 0.00 -0.31 0.00 0.00 39.34 39.32 1qgh n TYR 33 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1qgh n MET 34 N -2.19 0.72 -3.65 -0.72 0.00 0.12 -4.99 117.12 106.41 1qgh n MET 34 Ca 0.02 0.30 -0.12 0.00 0.00 0.00 0.00 57.70 57.90 1qgh n MET 34 Cb 0.46 -2.36 -0.06 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 -3.40 0.95 0.00 3.17 0.52 -1.26 -5.01 118.95 113.92 1qgh s ARG 35 Ca 0.77 -0.41 0.00 0.00 -0.52 0.00 0.00 55.73 55.57 1qgh s ARG 35 Cb -0.36 0.42 0.00 0.00 0.52 0.00 0.00 34.95 35.54 1qgh s ARG 35 CO 0.46 -0.34 0.00 0.41 0.02 0.00 0.00 175.30 175.86 1qgh n GLY 36 N 0.38 2.29 0.32 -3.53 0.00 -1.26 -4.44 105.19 98.95 1qgh n GLY 36 Ca -0.18 -2.05 0.20 0.00 0.00 0.00 0.00 46.02 43.99 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 -0.39 1.61 3.86 -2.07 -1.69 115.15 116.47 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 0.01 0.00 0.09 0.86 0.00 0.00 177.93 178.89 1qgh n ASN 38 N -3.28 2.55 -0.07 2.45 4.13 -1.26 -4.58 115.26 115.20 1qgh n ASN 38 Ca -0.03 -1.92 -0.12 0.00 1.68 0.00 0.00 54.58 54.19 1qgh n ASN 38 Cb 0.11 -0.26 -0.07 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 3.01 -1.39 -0.00 3.10 3.57 -1.61 -0.47 116.94 123.15 1qgh h PHE 39 Ca 0.00 0.06 0.01 0.00 3.53 0.00 0.00 57.97 61.58 1qgh h PHE 39 Cb 0.68 0.65 -0.02 0.00 2.79 0.00 0.00 35.95 40.05 1qgh h PHE 39 CO 0.26 -0.48 -0.07 0.74 -2.23 0.00 0.00 178.31 176.52 1qgh h PHE 40 N -0.44 -0.18 -0.24 0.41 0.04 -1.84 0.23 116.94 114.91 1qgh h PHE 40 Ca 0.09 0.01 -0.05 0.00 2.80 0.00 0.00 57.97 60.82 1qgh h PHE 40 Cb 0.62 0.08 -0.01 0.00 2.20 0.00 0.00 35.95 38.85 1qgh h PHE 40 CO -0.59 -0.11 -0.04 0.00 -0.60 0.00 0.00 178.31 176.96 1qgh h THR 41 N -0.13 1.27 -0.09 -1.55 1.03 -1.86 -2.85 112.91 108.74 1qgh h THR 41 Ca 0.03 -1.00 -0.14 0.00 -0.01 0.00 0.00 66.41 65.28 1qgh h THR 41 Cb 0.17 1.44 -0.01 0.00 -1.07 0.00 0.00 68.15 68.68 1qgh h THR 41 CO -0.08 0.31 -0.58 -0.07 -0.01 0.00 0.00 175.52 175.09 1qgh h LEU 42 N 0.20 0.32 -0.49 0.00 4.07 -0.98 -1.56 115.31 116.87 1qgh h LEU 42 Ca 0.06 -0.18 0.06 0.00 0.08 0.00 0.00 57.88 57.91 1qgh h LEU 42 Cb 0.48 -0.09 -0.05 0.00 1.08 0.00 0.00 40.66 42.08 1qgh h LEU 42 CO 0.02 0.83 0.20 -0.74 -1.08 0.00 0.00 178.44 177.67 1qgh h HIS 43 N 0.21 0.35 -0.20 1.13 2.76 -0.49 -0.40 115.15 118.52 1qgh h HIS 43 Ca -0.00 0.02 -0.19 0.00 -2.20 0.00 0.00 60.37 58.00 1qgh h HIS 43 Cb 1.08 -0.09 -0.00 0.00 1.55 0.00 0.00 27.41 29.96 1qgh h HIS 43 CO 0.02 0.14 -0.62 0.93 -1.30 0.00 0.00 177.93 177.10 1qgh h GLU 44 N 0.39 0.70 -0.96 5.26 5.08 -1.37 -2.88 114.58 120.80 1qgh h GLU 44 Ca 0.23 -0.48 0.04 0.00 -1.00 0.00 0.00 59.36 58.14 1qgh h GLU 44 Cb 0.21 0.07 -0.06 0.00 0.50 0.00 0.00 28.75 29.48 1qgh h GLU 44 CO -0.21 1.10 0.63 -0.22 -1.00 0.00 0.00 179.01 179.31 1qgh h LYS 45 N 0.52 1.18 -0.49 2.33 1.63 -0.66 -0.98 116.57 120.09 1qgh h LYS 45 Ca -0.01 -0.07 -0.07 0.00 -0.85 0.00 0.00 60.65 59.65 1qgh h LYS 45 Cb 1.21 -0.27 -0.02 0.00 -0.60 0.00 0.00 32.23 32.55 1qgh h LYS 45 CO 0.12 0.78 0.01 0.52 -3.45 0.00 0.00 179.45 177.43 1qgh h MET 46 N 1.21 0.82 -0.45 1.90 2.86 -0.98 -0.45 114.93 119.84 1qgh h MET 46 Ca 0.38 -0.22 0.02 0.00 -2.06 0.00 0.00 59.70 57.82 1qgh h MET 46 Cb -0.00 -0.09 -0.02 0.00 0.06 0.00 0.00 31.60 31.54 1qgh h MET 46 CO -0.12 0.82 0.30 -0.44 1.06 0.00 0.00 176.91 178.53 1qgh h ASP 47 N 0.77 0.46 -0.28 1.22 3.32 -0.98 0.28 116.42 121.21 1qgh h ASP 47 Ca 0.15 -0.01 -0.08 0.00 0.02 0.00 0.00 57.03 57.11 1qgh h ASP 47 Cb 0.46 -0.11 -0.01 0.00 0.22 0.00 0.00 39.33 39.89 1qgh h ASP 47 CO 0.02 0.32 -0.13 0.44 -1.72 0.00 0.00 179.24 178.18 1qgh h ASP 48 N 0.54 0.59 -0.59 6.45 3.32 -0.63 -1.85 116.42 124.25 1qgh h ASP 48 Ca 0.18 -0.40 -0.03 0.00 0.02 0.00 0.00 57.03 56.80 1qgh h ASP 48 Cb 0.05 -0.16 -0.03 0.00 0.22 0.00 0.00 39.33 39.41 1qgh h ASP 48 CO -0.04 0.86 0.27 -0.07 -1.72 0.00 0.00 179.24 178.54 1qgh h LEU 49 N 0.31 0.79 -0.57 1.55 4.07 -0.41 -0.68 115.31 120.36 1qgh h LEU 49 Ca 0.06 -0.14 0.03 0.00 0.08 0.00 0.00 57.88 57.91 1qgh h LEU 49 Cb 0.64 -0.20 -0.04 0.00 1.08 0.00 0.00 40.66 42.13 1qgh h LEU 49 CO 0.04 0.71 0.33 0.22 -1.08 0.00 0.00 178.44 178.66 1qgh h TYR 50 N 0.81 0.62 -0.36 1.13 5.03 -0.29 0.11 116.97 124.03 1qgh h TYR 50 Ca 0.20 0.02 -0.09 0.00 2.58 0.00 0.00 58.73 61.44 1qgh h TYR 50 Cb 0.15 -0.20 -0.01 0.00 1.55 0.00 0.00 36.73 38.22 1qgh h TYR 50 CO 0.00 0.34 -0.13 0.77 -1.32 0.00 0.00 178.16 177.81 1qgh h SER 51 N 0.65 0.73 -0.22 -2.11 0.02 -1.04 -1.18 113.55 110.40 1qgh h SER 51 Ca 0.24 -0.39 -0.00 0.00 -0.84 0.00 0.00 61.79 60.80 1qgh h SER 51 Cb 0.07 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 62.40 1qgh h SER 51 CO -0.12 0.96 0.12 -0.08 -1.14 0.00 0.00 176.83 176.57 1qgh h GLU 52 N 0.50 0.31 -0.10 3.45 4.81 -0.61 -0.67 114.58 122.27 1qgh h GLU 52 Ca 0.08 -0.03 -0.09 0.00 -0.13 0.00 0.00 59.36 59.19 1qgh h GLU 52 Cb 0.66 -0.06 -0.01 0.00 0.63 0.00 0.00 28.75 29.97 1qgh h GLU 52 CO 0.04 0.28 -0.36 0.74 -0.73 0.00 0.00 179.01 178.99 1qgh h PHE 53 N 0.25 0.23 -0.42 0.92 -1.00 -0.80 -0.32 116.94 115.79 1qgh h PHE 53 Ca 0.08 -0.05 -0.03 0.00 2.81 0.00 0.00 57.97 60.77 1qgh h PHE 53 Cb 0.06 -0.05 -0.02 0.00 3.61 0.00 0.00 35.95 39.54 1qgh h PHE 53 CO -0.04 0.54 0.12 0.78 -1.61 0.00 0.00 178.31 178.10 1qgh h GLY 54 N 1.13 0.67 1.62 -1.45 0.00 -0.86 0.18 103.07 104.36 1qgh h GLY 54 Ca 0.02 -0.35 -0.23 0.00 0.00 0.00 0.00 47.33 46.77 1qgh h GLY 54 CO 0.05 0.33 -1.02 0.83 0.00 0.00 0.00 176.54 176.73 1qgh h GLU 55 N 0.61 0.33 -0.82 4.80 5.08 -0.11 -1.71 114.58 122.76 1qgh h GLU 55 Ca 0.14 -0.40 0.03 0.00 -1.00 0.00 0.00 59.36 58.13 1qgh h GLU 55 Cb 0.21 0.13 -0.05 0.00 0.50 0.00 0.00 28.75 29.54 1qgh h GLU 55 CO -0.01 1.11 0.53 1.96 -1.00 0.00 0.00 179.01 181.61 1qgh h GLN 56 N 0.16 1.02 0.40 2.33 4.20 0.22 -1.86 115.11 121.58 1qgh h GLN 56 Ca -0.09 -0.06 -0.02 0.00 0.06 0.00 0.00 58.65 58.54 1qgh h GLN 56 Cb 1.68 -0.23 -0.00 0.00 0.30 0.00 0.00 27.48 29.23 1qgh h GLN 56 CO 0.17 0.67 -0.22 1.98 -0.67 0.00 0.00 178.83 180.76 1qgh h MET 57 N 1.05 -0.56 -0.85 1.46 4.05 -0.57 0.62 114.93 120.13 1qgh h MET 57 Ca 0.32 0.04 0.09 0.00 -0.28 0.00 0.00 59.70 59.87 1qgh h MET 57 Cb -0.02 0.13 -0.06 0.00 -0.80 0.00 0.00 31.60 30.85 1qgh h MET 57 CO -0.10 -0.37 0.55 0.22 0.23 0.00 0.00 176.91 177.43 1qgh h ASP 58 N -0.58 0.75 -0.29 1.39 3.58 -0.92 -1.67 116.42 118.67 1qgh h ASP 58 Ca -0.05 0.02 -0.16 0.00 0.42 0.00 0.00 57.03 57.26 1qgh h ASP 58 Cb 0.46 -0.14 -0.00 0.00 1.72 0.00 0.00 39.33 41.37 1qgh h ASP 58 CO 0.07 0.45 -0.45 -0.33 -2.88 0.00 0.00 179.24 176.09 1qgh h GLU 59 N 0.83 0.82 -0.15 0.28 5.08 -0.88 0.22 114.58 120.78 1qgh h GLU 59 Ca 0.39 -0.49 -0.01 0.00 -1.00 0.00 0.00 59.36 58.24 1qgh h GLU 59 Cb 0.40 0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.69 1qgh h GLU 59 CO -0.16 1.13 0.06 0.28 -1.00 0.00 0.00 179.01 179.32 1qgh h VAL 60 N 0.59 1.16 -0.53 3.13 2.07 -0.59 0.07 116.25 122.15 1qgh h VAL 60 Ca 0.03 -0.48 0.02 0.00 0.82 0.00 0.00 66.70 67.09 1qgh h VAL 60 Cb 1.05 1.19 -0.03 0.00 -1.52 0.00 0.00 31.29 31.98 1qgh h VAL 60 CO 0.10 0.15 0.33 0.00 0.02 0.00 0.00 177.57 178.17 1qgh h ALA 61 N 0.90 0.68 -0.01 1.67 0.00 -1.22 0.19 119.26 121.47 1qgh h ALA 61 Ca 0.05 -0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.84 1qgh h ALA 61 Cb 0.18 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 1qgh h ALA 61 CO -0.00 0.06 -0.46 0.93 0.00 0.00 0.00 179.25 179.78 1qgh h GLU 62 N 0.66 0.02 -0.29 0.00 5.08 -0.43 -1.64 114.58 117.98 1qgh h GLU 62 Ca 0.21 -0.01 -0.15 0.00 -1.00 0.00 0.00 59.36 58.41 1qgh h GLU 62 Cb -0.01 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.23 1qgh h GLU 62 CO -0.08 0.47 -0.43 -0.09 -1.00 0.00 0.00 179.01 177.88 1qgh h ARG 63 N 0.02 0.74 0.12 2.33 9.65 -0.16 -0.87 114.38 126.21 1qgh h ARG 63 Ca -0.00 -0.40 -0.01 0.00 -1.10 0.00 0.00 59.98 58.47 1qgh h ARG 63 Cb 0.82 0.02 0.00 0.00 -1.39 0.00 0.00 29.97 29.42 1qgh h ARG 63 CO 0.06 1.02 -0.06 1.25 2.80 0.00 0.00 179.97 185.05 1qgh h LEU 64 N 0.59 -0.14 -0.54 3.80 5.85 -0.63 -0.78 115.31 123.47 1qgh h LEU 64 Ca 0.04 -0.04 0.09 0.00 0.84 0.00 0.00 57.88 58.81 1qgh h LEU 64 Cb 0.99 0.04 -0.07 0.00 0.37 0.00 0.00 40.66 41.98 1qgh h LEU 64 CO 0.09 -0.05 0.14 0.25 -0.34 0.00 0.00 178.44 178.53 1qgh h LEU 65 N -0.21 0.07 -1.97 2.25 5.85 -1.17 0.31 115.31 120.45 1qgh h LEU 65 Ca -0.02 0.09 -0.01 0.00 0.84 0.00 0.00 57.88 58.78 1qgh h LEU 65 Cb 0.16 0.10 -0.00 0.00 0.37 0.00 0.00 40.66 41.30 1qgh h LEU 65 CO 0.03 0.06 -0.06 0.00 -0.34 0.00 0.00 178.44 178.13 1qgh h ALA 66 N 1.40 1.81 -0.43 1.25 0.00 -0.59 0.64 119.26 123.35 1qgh h ALA 66 Ca 0.27 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.13 1qgh h ALA 66 Cb 0.36 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.14 1qgh h ALA 66 CO -0.33 0.07 0.00 0.44 0.00 0.00 0.00 179.25 179.43 1qgh n ILE 67 N -4.33 1.20 -0.50 0.00 -5.35 -0.35 -4.90 119.36 105.13 1qgh n ILE 67 Ca -0.03 -0.77 0.00 0.00 -0.27 0.00 0.00 62.75 61.68 1qgh n ILE 67 Cb 0.14 0.00 0.00 0.00 -1.74 0.00 0.00 39.64 38.04 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 0.86 0.73 1.70 3.28 0.00 0.22 -5.07 105.19 106.91 1qgh n GLY 68 Ca 0.17 -0.17 -0.10 0.00 0.00 0.00 0.00 46.02 45.91 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 -2.50 0.62 2.59 -0.02 0.00 0.96 -4.97 105.19 101.87 1qgh n GLY 69 Ca 0.00 -1.97 -0.27 0.00 0.00 0.00 0.00 46.02 43.78 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 -2.79 2.96 0.51 1.61 0.01 -1.26 -4.17 113.70 110.56 1qgh s SER 70 Ca 0.29 -1.01 -0.21 0.00 1.31 0.00 0.00 55.95 56.33 1qgh s SER 70 Cb -0.02 -0.21 -0.06 0.00 0.21 0.00 0.00 66.02 65.94 1qgh s SER 70 CO 0.19 -0.41 1.19 -2.16 0.41 0.00 0.00 173.24 172.46 1qgh s PRO 71 N 2.14 3.47 0.68 12.44 0.04 -1.26 -4.98 135.00 147.53 1qgh s PRO 71 Ca 0.07 1.80 -0.17 0.00 0.04 0.00 0.00 61.00 62.74 1qgh s PRO 71 Cb -0.16 -2.22 0.01 0.00 0.04 0.00 0.00 34.50 32.17 1qgh s PRO 71 CO -0.28 -0.80 1.24 1.19 0.04 0.00 0.00 177.00 178.39 1qgh n PHE 72 N -0.92 1.67 -2.70 0.56 3.72 -1.26 -4.95 117.46 113.58 1qgh n PHE 72 Ca 0.10 0.42 -0.05 0.00 -0.05 0.00 0.00 57.45 57.86 1qgh n PHE 72 Cb 0.49 -2.22 0.10 0.00 -0.94 0.00 0.00 39.48 36.91 1qgh n PHE 72 CO 0.00 0.00 0.00 -1.13 -0.05 0.00 0.00 176.76 175.58 1qgh n SER 73 N -2.10 -0.98 -3.56 4.37 3.41 -1.26 -4.98 113.62 108.52 1qgh n SER 73 Ca 0.15 -2.38 -0.17 0.00 -0.26 0.00 0.00 58.87 56.21 1qgh n SER 73 Cb 0.49 0.56 -0.06 0.00 -0.26 0.00 0.00 64.21 64.93 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 -0.67 0.01 0.27 6.66 -4.23 -1.26 -5.04 115.64 111.39 1qgh s THR 74 Ca 0.19 -0.08 -0.01 0.00 -1.18 0.00 0.00 61.69 60.61 1qgh s THR 74 Cb 0.42 -0.93 0.27 0.00 1.34 0.00 0.00 72.50 73.59 1qgh s THR 74 CO -0.08 -0.05 1.86 -0.07 -0.54 0.00 0.00 174.62 175.74 1qgh h LEU 75 N 3.14 0.97 -0.20 4.79 4.07 -1.99 -1.23 115.31 124.86 1qgh h LEU 75 Ca -0.28 0.03 0.01 0.00 0.08 0.00 0.00 57.88 57.73 1qgh h LEU 75 Cb 1.15 -0.17 -0.02 0.00 1.08 0.00 0.00 40.66 42.70 1qgh h LEU 75 CO 0.39 0.57 0.10 0.50 -1.08 0.00 0.00 178.44 178.92 1qgh h LYS 76 N 1.08 0.21 -0.53 1.13 3.64 -1.98 0.27 116.57 120.38 1qgh h LYS 76 Ca 0.46 -0.01 -0.05 0.00 -1.27 0.00 0.00 60.65 59.78 1qgh h LYS 76 Cb 0.31 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.06 1qgh h LYS 76 CO -0.22 0.14 0.13 0.93 -2.27 0.00 0.00 179.45 178.16 1qgh h GLU 77 N 0.21 0.80 -0.23 1.90 5.08 -1.78 0.12 114.58 120.68 1qgh h GLU 77 Ca 0.08 -0.16 -0.02 0.00 -1.00 0.00 0.00 59.36 58.27 1qgh h GLU 77 Cb 0.02 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.14 1qgh h GLU 77 CO -0.06 0.72 0.08 0.74 -1.00 0.00 0.00 179.01 179.49 1qgh h PHE 78 N 0.78 0.36 -0.87 4.33 0.04 -0.24 -0.02 116.94 121.31 1qgh h PHE 78 Ca 0.17 -0.03 -0.03 0.00 2.80 0.00 0.00 57.97 60.88 1qgh h PHE 78 Cb 0.28 -0.10 -0.04 0.00 2.20 0.00 0.00 35.95 38.28 1qgh h PHE 78 CO 0.02 0.40 0.43 -0.07 -0.60 0.00 0.00 178.31 178.49 1qgh h LEU 79 N 0.20 1.12 -0.99 1.54 3.38 -0.16 0.85 115.31 121.25 1qgh h LEU 79 Ca 0.07 -0.13 -0.09 0.00 0.09 0.00 0.00 57.88 57.83 1qgh h LEU 79 Cb 0.21 -0.29 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 1qgh h LEU 79 CO -0.00 0.93 -0.19 -0.33 0.09 0.00 0.00 178.44 178.94 1qgh h GLU 80 N 1.23 0.50 0.00 1.13 5.08 -0.41 -3.33 114.58 118.79 1qgh h GLU 80 Ca 0.30 -0.17 0.00 0.00 -1.00 0.00 0.00 59.36 58.49 1qgh h GLU 80 Cb 0.10 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.31 1qgh h GLU 80 CO -0.04 0.67 -1.46 0.09 -1.00 0.00 0.00 179.01 177.28 1qgh n ASN 81 N -4.16 0.60 -4.77 1.42 4.13 -0.05 -5.02 115.26 107.41 1qgh n ASN 81 Ca 0.00 -0.48 -0.41 0.00 1.68 0.00 0.00 54.58 55.37 1qgh n ASN 81 Cb 0.37 1.48 -0.02 0.00 -1.54 0.00 0.00 39.78 40.07 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 -3.18 3.51 -0.31 5.41 0.00 0.24 -4.82 121.76 122.61 1qgh s ALA 82 Ca -0.00 1.27 0.23 0.00 0.00 0.00 0.00 51.96 53.45 1qgh s ALA 82 Cb 0.14 -3.49 0.01 0.00 0.00 0.00 0.00 23.12 19.79 1qgh s ALA 82 CO 0.85 -0.65 1.01 -1.13 0.00 0.00 0.00 175.76 175.84 1qgh n SER 83 N 0.95 0.71 -4.73 0.00 3.41 -1.26 -4.87 113.62 107.82 1qgh n SER 83 Ca 0.01 0.19 -0.41 0.00 -0.26 0.00 0.00 58.87 58.40 1qgh n SER 83 Cb 0.42 0.63 -0.03 0.00 -0.26 0.00 0.00 64.21 64.97 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 -3.34 3.71 0.05 -3.33 1.01 -1.26 -5.02 120.40 112.22 1qgh s VAL 84 Ca 0.00 1.36 -0.07 0.00 0.00 0.00 0.00 61.98 63.27 1qgh s VAL 84 Cb 0.11 -3.87 -0.05 0.00 0.00 0.00 0.00 36.38 32.57 1qgh s VAL 84 CO 0.80 0.18 0.33 -1.61 0.00 0.00 0.00 175.10 174.79 1qgh s GLU 85 N 0.21 3.65 0.12 2.72 0.41 -1.26 -4.99 118.70 119.56 1qgh s GLU 85 Ca 0.55 0.01 0.04 0.00 -0.41 0.00 0.00 54.97 55.16 1qgh s GLU 85 Cb -0.32 -3.03 -0.04 0.00 -1.78 0.00 0.00 34.13 28.97 1qgh s GLU 85 CO 0.34 0.60 -0.10 -1.83 -0.49 0.00 0.00 175.26 173.77 1qgh s GLU 86 N -1.92 0.97 -0.19 1.61 -1.05 -1.26 -5.03 118.70 111.82 1qgh s GLU 86 Ca 0.31 -1.32 -0.15 0.00 -0.15 0.00 0.00 54.97 53.66 1qgh s GLU 86 Cb -0.13 -0.59 0.05 0.00 -0.44 0.00 0.00 34.13 33.02 1qgh s GLU 86 CO 0.18 0.08 0.49 0.00 0.95 0.00 0.00 175.26 176.96 1qgh s ALA 87 N -2.93 -1.24 0.55 -0.84 0.00 -1.26 -5.15 121.76 110.89 1qgh s ALA 87 Ca 0.12 1.55 -0.21 0.00 0.00 0.00 0.00 51.96 53.42 1qgh s ALA 87 Cb 0.00 -0.92 -0.06 0.00 0.00 0.00 0.00 23.12 22.15 1qgh s ALA 87 CO 0.00 -0.26 1.12 -0.35 0.00 0.00 0.00 175.76 176.27 1qgh n PRO 88 N 3.42 1.27 -3.08 0.00 -0.04 -1.26 -4.90 135.00 130.41 1qgh n PRO 88 Ca -0.17 0.47 -0.44 0.00 -0.04 0.00 0.00 63.50 63.32 1qgh n PRO 88 Cb 0.56 -2.30 -0.05 0.00 -0.04 0.00 0.00 33.50 31.67 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 -1.38 2.97 -0.02 0.54 5.04 -1.26 -4.78 117.35 118.45 1qgh s TYR 89 Ca 0.72 -0.60 -0.04 0.00 -2.44 0.00 0.00 57.07 54.71 1qgh s TYR 89 Cb -0.44 -3.79 -0.01 0.00 0.35 0.00 0.00 41.96 38.06 1qgh s TYR 89 CO 0.49 -1.19 -0.08 0.25 -1.34 0.00 0.00 175.55 173.68 1qgh n THR 90 N 5.69 0.57 -2.93 4.34 -2.24 -1.26 -4.98 114.28 113.47 1qgh n THR 90 Ca -0.06 0.27 -0.40 0.00 -2.27 0.00 0.00 64.05 61.59 1qgh n THR 90 Cb 0.45 -1.57 -0.06 0.00 -2.10 0.00 0.00 70.33 67.05 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 -1.61 4.60 0.53 -0.78 2.20 -1.26 -4.99 119.74 118.42 1qgh s LYS 91 Ca -0.06 1.21 -0.22 0.00 -0.36 0.00 0.00 55.97 56.53 1qgh s LYS 91 Cb 0.01 -3.30 -0.06 0.00 -1.51 0.00 0.00 37.83 32.97 1qgh s LYS 91 CO 0.09 0.47 1.28 -0.35 -0.36 0.00 0.00 175.35 176.48 1qgh n PRO 92 N 1.97 1.61 -4.33 4.03 -0.05 -1.26 -5.01 135.00 131.97 1qgh n PRO 92 Ca -0.04 0.59 -0.17 0.00 -0.05 0.00 0.00 63.50 63.83 1qgh n PRO 92 Cb 0.49 -2.48 -0.10 0.00 -0.05 0.00 0.00 33.50 31.36 1qgh n PRO 92 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 175.50 175.60 1qgh s LYS 93 N -2.74 1.32 0.29 0.54 1.02 -1.26 -5.15 119.74 113.76 1qgh s LYS 93 Ca 0.70 -1.65 -0.13 0.00 0.02 0.00 0.00 55.97 54.91 1qgh s LYS 93 Cb -0.43 -0.66 -0.08 0.00 -0.52 0.00 0.00 37.83 36.14 1qgh s LYS 93 CO 0.50 -0.06 0.66 0.99 -0.92 0.00 0.00 175.35 176.52 1qgh s THR 94 N -3.38 4.79 0.21 2.17 2.01 -1.26 -4.88 115.64 115.30 1qgh s THR 94 Ca 0.27 0.74 -0.11 0.00 0.31 0.00 0.00 61.69 62.90 1qgh s THR 94 Cb 0.05 -3.62 0.19 0.00 0.01 0.00 0.00 72.50 69.14 1qgh s THR 94 CO 0.08 -0.15 1.67 -0.03 -0.69 0.00 0.00 174.62 175.50 1qgh h MET 95 N 2.33 0.13 -0.97 4.92 4.05 -1.99 1.08 114.93 124.48 1qgh h MET 95 Ca -0.47 -0.01 0.04 0.00 -0.28 0.00 0.00 59.70 58.98 1qgh h MET 95 Cb 1.17 -0.03 -0.06 0.00 -0.80 0.00 0.00 31.60 31.89 1qgh h MET 95 CO 0.67 0.09 0.63 -0.44 0.23 0.00 0.00 176.91 178.09 1qgh h ASP 96 N 0.13 1.05 -0.49 1.39 5.19 -1.95 0.85 116.42 122.58 1qgh h ASP 96 Ca 0.32 -0.01 -0.02 0.00 -0.62 0.00 0.00 57.03 56.71 1qgh h ASP 96 Cb 0.51 -0.24 -0.02 0.00 0.18 0.00 0.00 39.33 39.77 1qgh h ASP 96 CO -0.51 0.71 0.24 1.56 -3.12 0.00 0.00 179.24 178.12 1qgh h GLN 97 N 1.21 0.71 -0.04 3.56 4.20 0.50 0.30 115.11 125.55 1qgh h GLN 97 Ca 0.39 -0.10 -0.00 0.00 0.06 0.00 0.00 58.65 59.00 1qgh h GLN 97 Cb 0.04 -0.13 -0.00 0.00 0.30 0.00 0.00 27.48 27.69 1qgh h GLN 97 CO -0.13 0.59 0.02 -0.07 -0.67 0.00 0.00 178.83 178.57 1qgh h LEU 98 N 0.65 0.05 -1.45 1.46 3.38 0.17 -1.36 115.31 118.21 1qgh h LEU 98 Ca 0.17 -0.07 -0.02 0.00 0.09 0.00 0.00 57.88 58.06 1qgh h LEU 98 Cb 0.11 -0.01 -0.02 0.00 0.09 0.00 0.00 40.66 40.83 1qgh h LEU 98 CO -0.02 0.10 0.17 0.24 0.09 0.00 0.00 178.44 179.02 1qgh h MET 99 N -0.01 0.54 -0.25 1.13 2.86 0.11 -0.76 114.93 118.55 1qgh h MET 99 Ca 0.01 -0.06 -0.08 0.00 -2.06 0.00 0.00 59.70 57.51 1qgh h MET 99 Cb 0.06 -0.11 -0.01 0.00 0.06 0.00 0.00 31.60 31.60 1qgh h MET 99 CO -0.00 0.43 -0.18 0.93 1.06 0.00 0.00 176.91 179.15 1qgh h GLU 100 N 0.54 0.44 -0.11 1.72 5.08 0.32 0.19 114.58 122.77 1qgh h GLU 100 Ca 0.14 -0.14 -0.02 0.00 -1.00 0.00 0.00 59.36 58.34 1qgh h GLU 100 Cb 0.08 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.29 1qgh h GLU 100 CO -0.02 0.61 -0.02 0.22 -1.00 0.00 0.00 179.01 178.81 1qgh h ASP 101 N 0.41 0.20 -0.17 1.42 3.58 -0.41 -0.63 116.42 120.82 1qgh h ASP 101 Ca 0.07 -0.35 0.04 0.00 0.42 0.00 0.00 57.03 57.21 1qgh h ASP 101 Cb 0.55 -0.05 -0.04 0.00 1.72 0.00 0.00 39.33 41.50 1qgh h ASP 101 CO 0.04 0.50 -0.09 0.25 -2.88 0.00 0.00 179.24 177.06 1qgh h LEU 102 N -0.11 -0.30 -0.94 2.28 6.46 -0.45 -1.22 115.31 121.04 1qgh h LEU 102 Ca 0.03 0.07 -0.05 0.00 -0.12 0.00 0.00 57.88 57.81 1qgh h LEU 102 Cb 0.41 0.16 -0.03 0.00 -0.73 0.00 0.00 40.66 40.48 1qgh h LEU 102 CO 0.01 -0.12 0.22 0.58 -0.62 0.00 0.00 178.44 178.51 1qgh h VAL 103 N -0.08 1.24 -0.43 1.05 2.07 -0.59 0.85 116.25 120.36 1qgh h VAL 103 Ca 0.10 -0.81 0.02 0.00 0.82 0.00 0.00 66.70 66.83 1qgh h VAL 103 Cb 0.22 0.50 -0.03 0.00 -1.52 0.00 0.00 31.29 30.46 1qgh h VAL 103 CO -0.22 0.32 0.25 1.23 0.02 0.00 0.00 177.57 179.17 1qgh h GLY 104 N 1.05 0.60 1.02 2.17 0.00 -0.57 0.28 103.07 107.63 1qgh h GLY 104 Ca 0.22 -0.19 -0.02 0.00 0.00 0.00 0.00 47.33 47.34 1qgh h GLY 104 CO -0.01 0.16 0.43 -0.84 0.00 0.00 0.00 176.54 176.27 1qgh h THR 105 N 0.50 1.24 -0.73 4.70 2.02 -0.39 0.14 112.91 120.40 1qgh h THR 105 Ca 0.17 -0.63 -0.03 0.00 0.77 0.00 0.00 66.41 66.69 1qgh h THR 105 Cb 0.02 0.18 -0.03 0.00 -1.74 0.00 0.00 68.15 66.58 1qgh h THR 105 CO -0.09 0.28 0.33 -0.07 0.37 0.00 0.00 175.52 176.34 1qgh h LEU 106 N 1.13 0.98 -1.16 2.58 3.38 -0.41 -0.75 115.31 121.06 1qgh h LEU 106 Ca 0.28 -0.15 -0.02 0.00 0.09 0.00 0.00 57.88 58.08 1qgh h LEU 106 Cb 0.06 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.53 1qgh h LEU 106 CO -0.04 0.85 0.32 -0.33 0.09 0.00 0.00 178.44 179.33 1qgh h GLU 107 N 1.03 0.90 -0.34 1.13 5.08 0.78 0.20 114.58 123.37 1qgh h GLU 107 Ca 0.25 -0.11 -0.01 0.00 -1.00 0.00 0.00 59.36 58.49 1qgh h GLU 107 Cb 0.15 -0.17 -0.02 0.00 0.50 0.00 0.00 28.75 29.21 1qgh h GLU 107 CO -0.03 0.69 0.18 1.25 -1.00 0.00 0.00 179.01 180.10 1qgh h LEU 108 N 0.91 0.43 -0.92 1.33 6.46 0.02 -1.10 115.31 122.44 1qgh h LEU 108 Ca 0.23 -0.10 -0.02 0.00 -0.12 0.00 0.00 57.88 57.86 1qgh h LEU 108 Cb 0.08 -0.11 -0.04 0.00 -0.73 0.00 0.00 40.66 39.86 1qgh h LEU 108 CO -0.03 0.41 0.47 -0.07 -0.62 0.00 0.00 178.44 178.60 1qgh h LEU 109 N 0.42 1.11 0.01 2.25 3.38 -0.78 0.68 115.31 122.38 1qgh h LEU 109 Ca 0.12 -0.10 0.01 0.00 0.09 0.00 0.00 57.88 58.00 1qgh h LEU 109 Cb 0.08 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.53 1qgh h LEU 109 CO -0.02 0.90 -0.07 -0.09 0.09 0.00 0.00 178.44 179.25 1qgh h ARG 110 N 1.24 -0.12 -0.59 1.13 2.43 -0.44 0.42 114.38 118.46 1qgh h ARG 110 Ca 0.31 0.01 -0.08 0.00 -0.81 0.00 0.00 59.98 59.41 1qgh h ARG 110 Cb 0.04 0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 29.60 1qgh h ARG 110 CO -0.05 -0.08 0.07 -0.44 -1.51 0.00 0.00 179.97 177.96 1qgh h ASP 111 N -0.12 0.97 -0.50 -3.80 3.32 -0.74 -0.96 116.42 114.58 1qgh h ASP 111 Ca 0.02 -0.28 -0.10 0.00 0.02 0.00 0.00 57.03 56.70 1qgh h ASP 111 Cb 0.15 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 39.43 1qgh h ASP 111 CO -0.06 1.00 -0.07 -0.33 -1.72 0.00 0.00 179.24 178.06 1qgh h GLU 112 N 0.90 0.94 -0.73 3.56 5.08 -0.46 -1.99 114.58 121.88 1qgh h GLU 112 Ca 0.18 -0.33 0.02 0.00 -1.00 0.00 0.00 59.36 58.23 1qgh h GLU 112 Cb 0.47 -0.07 -0.04 0.00 0.50 0.00 0.00 28.75 29.61 1qgh h GLU 112 CO 0.02 0.99 0.48 1.88 -1.00 0.00 0.00 179.01 181.38 1qgh h TYR 113 N 0.80 0.87 -0.87 4.33 -1.99 0.30 -0.20 116.97 120.21 1qgh h TYR 113 Ca 0.13 0.02 0.07 0.00 2.00 0.00 0.00 58.73 60.95 1qgh h TYR 113 Cb 0.61 -0.29 -0.06 0.00 2.00 0.00 0.00 36.73 38.99 1qgh h TYR 113 CO 0.04 0.53 0.53 -0.22 -0.00 0.00 0.00 178.16 179.04 1qgh h LYS 114 N 0.92 0.93 -0.29 4.88 1.63 -0.47 0.95 116.57 125.12 1qgh h LYS 114 Ca 0.28 -0.06 -0.02 0.00 -0.85 0.00 0.00 60.65 60.01 1qgh h LYS 114 Cb -0.01 -0.21 -0.01 0.00 -0.60 0.00 0.00 32.23 31.40 1qgh h LYS 114 CO -0.07 0.61 0.10 1.96 -3.45 0.00 0.00 179.45 178.60 1qgh h GLN 115 N 0.96 0.43 -0.59 1.90 1.08 -0.56 -1.64 115.11 116.69 1qgh h GLN 115 Ca 0.39 -0.09 0.02 0.00 -1.45 0.00 0.00 58.65 57.52 1qgh h GLN 115 Cb 0.21 -0.07 -0.03 0.00 -0.05 0.00 0.00 27.48 27.54 1qgh h GLN 115 CO -0.19 0.47 0.39 0.78 -0.95 0.00 0.00 178.83 179.34 1qgh h GLY 116 N 0.31 0.80 1.39 3.46 0.00 0.40 -0.03 103.07 109.39 1qgh h GLY 116 Ca 0.09 -0.28 -0.03 0.00 0.00 0.00 0.00 47.33 47.11 1qgh h GLY 116 CO -0.01 0.26 0.20 -2.22 0.00 0.00 0.00 176.54 174.77 1qgh h ILE 117 N 0.72 1.20 0.17 2.60 2.04 0.18 0.02 117.51 124.44 1qgh h ILE 117 Ca 0.23 -0.65 -0.28 0.00 1.00 0.00 0.00 64.86 65.16 1qgh h ILE 117 Cb 0.03 0.58 0.02 0.00 -0.74 0.00 0.00 36.82 36.70 1qgh h ILE 117 CO -0.06 0.25 -1.31 -0.33 0.00 0.00 0.00 178.15 176.70 1qgh h GLU 118 N 0.77 0.35 -0.20 2.37 5.08 -0.79 -2.87 114.58 119.29 1qgh h GLU 118 Ca 0.18 -0.60 0.05 0.00 -1.00 0.00 0.00 59.36 58.00 1qgh h GLU 118 Cb 0.18 0.22 -0.06 0.00 0.50 0.00 0.00 28.75 29.59 1qgh h GLU 118 CO -0.01 1.29 -0.18 1.25 -1.00 0.00 0.00 179.01 180.35 1qgh h LEU 119 N -0.16 -0.59 -1.69 1.33 5.85 -0.87 0.52 115.31 119.70 1qgh h LEU 119 Ca -0.26 0.11 -0.03 0.00 0.84 0.00 0.00 57.88 58.55 1qgh h LEU 119 Cb 1.87 0.29 -0.00 0.00 0.37 0.00 0.00 40.66 43.18 1qgh h LEU 119 CO 0.15 -0.23 -0.15 0.00 -0.34 0.00 0.00 178.44 177.88 1qgh h THR 120 N -0.20 0.54 0.07 1.05 1.03 -1.10 0.24 112.91 114.54 1qgh h THR 120 Ca 0.12 -0.70 -0.00 0.00 -0.01 0.00 0.00 66.41 65.82 1qgh h THR 120 Cb 0.38 1.47 0.00 0.00 -1.07 0.00 0.00 68.15 68.93 1qgh h THR 120 CO -0.32 0.14 -0.03 -0.78 -0.01 0.00 0.00 175.52 174.52 1qgh h ASP 121 N 0.00 -0.08 -0.89 0.00 1.82 -0.93 -1.10 116.42 115.24 1qgh h ASP 121 Ca -0.00 -0.54 0.09 0.00 -0.39 0.00 0.00 57.03 56.19 1qgh h ASP 121 Cb 0.45 0.02 -0.06 0.00 0.68 0.00 0.00 39.33 40.42 1qgh h ASP 121 CO 0.02 0.60 0.58 0.50 -1.61 0.00 0.00 179.24 179.33 1qgh h LYS 122 N -0.87 0.87 -0.02 0.28 3.64 0.94 0.02 116.57 121.44 1qgh h LYS 122 Ca -0.01 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.32 1qgh h LYS 122 Cb 0.61 -0.20 0.00 0.00 -0.41 0.00 0.00 32.23 32.24 1qgh h LYS 122 CO 0.02 0.58 0.00 0.39 -2.27 0.00 0.00 179.45 178.16 1qgh n GLU 123 N -4.53 1.21 -1.80 1.90 1.02 0.76 -4.93 120.64 114.28 1qgh n GLU 123 Ca 0.15 -0.31 -0.12 0.00 -0.02 0.00 0.00 57.16 56.86 1qgh n GLU 123 Cb 0.30 -1.43 -0.03 0.00 -0.02 0.00 0.00 31.44 30.26 1qgh n GLU 123 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1qgh n GLY 124 N 1.00 0.57 3.37 0.62 0.00 -0.01 -4.97 105.19 105.77 1qgh n GLY 124 Ca 0.20 -0.42 -0.46 0.00 0.00 0.00 0.00 46.02 45.34 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 -2.66 6.77 0.20 1.61 -1.08 -0.43 -4.87 116.67 116.21 1qgh s ASP 125 Ca 0.00 -2.58 -0.08 0.00 -0.52 0.00 0.00 52.55 49.37 1qgh s ASP 125 Cb 0.00 -2.27 0.13 0.00 -1.46 0.00 0.00 42.92 39.32 1qgh s ASP 125 CO 0.00 -0.70 1.72 0.44 0.52 0.00 0.00 175.17 177.15 1qgh h ASP 126 N 7.99 1.08 0.34 -0.34 3.32 -1.94 -1.23 116.42 125.64 1qgh h ASP 126 Ca 0.13 -0.23 -0.02 0.00 0.02 0.00 0.00 57.03 56.93 1qgh h ASP 126 Cb 1.02 -0.28 0.00 0.00 0.22 0.00 0.00 39.33 40.29 1qgh h ASP 126 CO 0.88 1.03 -0.16 0.58 -1.72 0.00 0.00 179.24 179.85 1qgh h VAL 127 N 1.07 0.68 -0.39 -1.35 2.07 -1.96 -1.42 116.25 114.96 1qgh h VAL 127 Ca 0.22 -0.19 -0.02 0.00 0.82 0.00 0.00 66.70 67.53 1qgh h VAL 127 Cb 0.38 0.78 -0.02 0.00 -1.52 0.00 0.00 31.29 30.91 1qgh h VAL 127 CO 0.00 0.04 0.15 0.74 0.02 0.00 0.00 177.57 178.52 1qgh h THR 128 N -0.57 1.15 0.07 2.57 2.02 -1.93 -1.98 112.91 114.25 1qgh h THR 128 Ca -0.05 -0.48 0.01 0.00 0.77 0.00 0.00 66.41 66.66 1qgh h THR 128 Cb 0.42 0.70 -0.01 0.00 -1.74 0.00 0.00 68.15 67.51 1qgh h THR 128 CO 0.08 0.18 -0.11 -1.13 0.37 0.00 0.00 175.52 174.91 1qgh h ASN 129 N 0.55 -0.29 -0.65 4.18 -0.73 -0.94 -1.99 115.58 115.70 1qgh h ASN 129 Ca 0.13 0.03 -0.02 0.00 1.87 0.00 0.00 56.30 58.32 1qgh h ASN 129 Cb 0.12 0.11 -0.03 0.00 0.27 0.00 0.00 38.32 38.79 1qgh h ASN 129 CO -0.01 -0.16 0.33 0.44 -0.37 0.00 0.00 177.43 177.66 1qgh h ASP 130 N -0.22 0.85 0.33 1.15 5.19 -0.69 -1.89 116.42 121.14 1qgh h ASP 130 Ca 0.02 -0.08 -0.00 0.00 -0.62 0.00 0.00 57.03 56.34 1qgh h ASP 130 Cb 0.23 -0.22 -0.02 0.00 0.18 0.00 0.00 39.33 39.50 1qgh h ASP 130 CO -0.06 0.72 -0.30 0.24 -3.12 0.00 0.00 179.24 176.72 1qgh h MET 131 N 0.95 -0.62 -0.99 3.56 2.86 -1.01 -1.66 114.93 118.02 1qgh h MET 131 Ca 0.24 0.04 0.06 0.00 -2.06 0.00 0.00 59.70 57.98 1qgh h MET 131 Cb 0.08 0.14 -0.06 0.00 0.06 0.00 0.00 31.60 31.82 1qgh h MET 131 CO -0.03 -0.41 0.64 -0.07 1.06 0.00 0.00 176.91 178.10 1qgh h LEU 132 N -0.64 1.03 -0.40 1.22 4.07 -1.17 -0.53 115.31 118.89 1qgh h LEU 132 Ca -0.02 0.01 0.00 0.00 0.08 0.00 0.00 57.88 57.95 1qgh h LEU 132 Cb 0.58 -0.21 -0.02 0.00 1.08 0.00 0.00 40.66 42.08 1qgh h LEU 132 CO -0.04 0.66 0.25 0.40 -1.08 0.00 0.00 178.44 178.64 1qgh h ILE 133 N 1.17 1.12 -0.53 1.22 2.04 -0.90 0.24 117.51 121.87 1qgh h ILE 133 Ca 0.42 -0.24 -0.10 0.00 1.00 0.00 0.00 64.86 65.93 1qgh h ILE 133 Cb 0.15 0.57 -0.02 0.00 -0.74 0.00 0.00 36.82 36.77 1qgh h ILE 133 CO -0.16 0.11 -0.08 0.00 0.00 0.00 0.00 178.15 178.03 1qgh h ALA 134 N 1.12 0.86 -0.31 1.87 0.00 -0.76 0.18 119.26 122.23 1qgh h ALA 134 Ca 0.14 -0.33 -0.08 0.00 0.00 0.00 0.00 54.91 54.64 1qgh h ALA 134 Cb -0.03 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.55 1qgh h ALA 134 CO -0.03 0.65 -0.16 0.74 0.00 0.00 0.00 179.25 180.45 1qgh h PHE 135 N 0.87 0.59 -0.60 0.00 0.04 -0.65 -2.75 116.94 114.44 1qgh h PHE 135 Ca 0.14 -0.10 -0.01 0.00 2.80 0.00 0.00 57.97 60.81 1qgh h PHE 135 Cb 0.62 -0.15 -0.03 0.00 2.20 0.00 0.00 35.95 38.58 1qgh h PHE 135 CO 0.04 0.68 0.35 -0.22 -0.60 0.00 0.00 178.31 178.56 1qgh h LYS 136 N 0.49 0.82 -0.75 1.51 3.64 0.91 -0.82 116.57 122.39 1qgh h LYS 136 Ca 0.09 -0.08 0.14 0.00 -1.27 0.00 0.00 60.65 59.52 1qgh h LYS 136 Cb 0.56 -0.17 -0.09 0.00 -0.41 0.00 0.00 32.23 32.12 1qgh h LYS 136 CO 0.04 0.60 0.30 0.00 -2.27 0.00 0.00 179.45 178.12 1qgh h ALA 137 N 1.18 1.05 -0.15 5.00 0.00 -0.42 -0.57 119.26 125.35 1qgh h ALA 137 Ca 0.22 0.11 -0.02 0.00 0.00 0.00 0.00 54.91 55.22 1qgh h ALA 137 Cb -0.00 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 1qgh h ALA 137 CO -0.04 -0.20 0.01 1.03 0.00 0.00 0.00 179.25 180.05 1qgh h SER 138 N 0.45 0.25 -0.86 0.00 0.87 -1.26 -2.79 113.55 110.21 1qgh h SER 138 Ca 0.41 -0.29 0.10 0.00 -1.23 0.00 0.00 61.79 60.78 1qgh h SER 138 Cb 0.61 -0.07 -0.08 0.00 -0.44 0.00 0.00 62.40 62.43 1qgh h SER 138 CO -0.40 0.47 0.50 0.40 -0.53 0.00 0.00 176.83 177.27 1qgh h ILE 139 N 0.01 0.91 -0.78 2.23 2.04 -0.41 -0.52 117.51 121.00 1qgh h ILE 139 Ca 0.04 -0.28 0.01 0.00 1.00 0.00 0.00 64.86 65.63 1qgh h ILE 139 Cb 0.34 0.01 -0.04 0.00 -0.74 0.00 0.00 36.82 36.39 1qgh h ILE 139 CO 0.01 0.15 0.51 0.44 0.00 0.00 0.00 178.15 179.26 1qgh h ASP 140 N 0.82 0.89 -0.50 1.72 3.32 -1.02 0.21 116.42 121.86 1qgh h ASP 140 Ca 0.41 -0.02 -0.11 0.00 0.02 0.00 0.00 57.03 57.33 1qgh h ASP 140 Cb 0.39 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 39.70 1qgh h ASP 140 CO -0.25 0.64 -0.11 0.50 -1.72 0.00 0.00 179.24 178.30 1qgh h LYS 141 N 1.05 0.98 -0.58 3.56 3.64 -1.10 -1.33 116.57 122.79 1qgh h LYS 141 Ca 0.29 -0.36 -0.10 0.00 -1.27 0.00 0.00 60.65 59.22 1qgh h LYS 141 Cb -0.11 -0.07 -0.02 0.00 -0.41 0.00 0.00 32.23 31.62 1qgh h LYS 141 CO -0.07 1.03 -0.01 0.45 -2.27 0.00 0.00 179.45 178.58 1qgh h HIS 142 N 0.87 1.12 -0.93 1.91 3.86 -0.35 -1.06 115.15 120.58 1qgh h HIS 142 Ca 0.14 -0.20 -0.00 0.00 -1.16 0.00 0.00 60.37 59.15 1qgh h HIS 142 Cb 0.66 -0.29 -0.05 0.00 1.06 0.00 0.00 27.41 28.80 1qgh h HIS 142 CO 0.04 1.01 0.58 0.82 0.86 0.00 0.00 177.93 181.24 1qgh h ILE 143 N 0.92 1.25 -0.18 2.45 2.04 -0.35 0.20 117.51 123.84 1qgh h ILE 143 Ca 0.16 -0.51 -0.01 0.00 1.00 0.00 0.00 64.86 65.50 1qgh h ILE 143 Cb 0.57 -0.08 -0.01 0.00 -0.74 0.00 0.00 36.82 36.56 1qgh h ILE 143 CO 0.03 0.25 0.08 -0.25 0.00 0.00 0.00 178.15 178.27 1qgh h TRP 144 N 1.27 0.28 -0.32 1.37 7.01 -0.65 -1.95 115.95 122.96 1qgh h TRP 144 Ca 0.34 -0.02 -0.03 0.00 2.11 0.00 0.00 58.89 61.29 1qgh h TRP 144 Cb -0.09 -0.08 -0.01 0.00 -2.10 0.00 0.00 29.16 26.88 1qgh h TRP 144 CO 0.00 0.32 0.09 0.52 -2.79 0.00 0.00 178.44 176.58 1qgh h MET 145 N 0.15 0.50 -0.25 2.65 0.00 -0.76 0.01 114.93 117.23 1qgh h MET 145 Ca 0.06 -0.11 -0.06 0.00 0.00 0.00 0.00 59.70 59.59 1qgh h MET 145 Cb 0.16 -0.07 -0.01 0.00 0.00 0.00 0.00 31.60 31.67 1qgh h MET 145 CO -0.01 0.56 -0.10 0.74 0.00 0.00 0.00 176.91 178.10 1qgh h PHE 146 N 0.36 0.43 -0.37 -0.22 0.04 -0.58 -0.26 116.94 116.34 1qgh h PHE 146 Ca 0.10 -0.05 -0.15 0.00 2.80 0.00 0.00 57.97 60.67 1qgh h PHE 146 Cb 0.27 -0.12 -0.01 0.00 2.20 0.00 0.00 35.95 38.29 1qgh h PHE 146 CO 0.01 0.51 -0.36 0.87 -0.60 0.00 0.00 178.31 178.73 1qgh h LYS 147 N 0.39 0.87 -0.80 1.51 1.57 -1.08 -1.54 116.57 117.48 1qgh h LYS 147 Ca 0.08 -0.44 -0.05 0.00 -1.87 0.00 0.00 60.65 58.37 1qgh h LYS 147 Cb 0.41 0.01 -0.04 0.00 0.08 0.00 0.00 32.23 32.69 1qgh h LYS 147 CO 0.02 1.09 0.31 0.00 -0.57 0.00 0.00 179.45 180.30 1qgh h ALA 148 N 0.86 1.05 -1.00 3.86 0.00 -0.40 0.15 119.26 123.78 1qgh h ALA 148 Ca 0.06 -0.20 0.12 0.00 0.00 0.00 0.00 54.91 54.89 1qgh h ALA 148 Cb 0.94 -0.31 -0.08 0.00 0.00 0.00 0.00 17.79 18.33 1qgh h ALA 148 CO 0.09 0.67 0.63 0.35 0.00 0.00 0.00 179.25 180.99 1qgh h PHE 149 N 1.16 1.15 -0.00 0.00 3.57 -0.52 0.96 116.94 123.26 1qgh h PHE 149 Ca 0.27 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.80 1qgh h PHE 149 Cb 0.22 -0.36 0.00 0.00 2.79 0.00 0.00 35.95 38.60 1qgh h PHE 149 CO 0.02 0.46 -0.04 1.28 -2.23 0.00 0.00 178.31 177.80 1qgh n LEU 150 N -4.61 0.45 0.00 0.59 4.77 -0.33 -4.90 117.00 112.97 1qgh n LEU 150 Ca 0.19 -0.06 0.00 0.00 -0.03 0.00 0.00 56.01 56.11 1qgh n LEU 150 Cb 0.34 -0.10 0.00 0.00 -2.33 0.00 0.00 43.42 41.33 1qgh n LEU 150 CO 0.28 0.08 0.00 0.61 -1.33 0.00 0.00 177.39 177.02 1qgh n GLY 151 N 1.17 0.62 3.68 -0.72 0.00 0.33 -5.04 105.19 105.22 1qgh n GLY 151 Ca 0.18 -0.28 -0.23 0.00 0.00 0.00 0.00 46.02 45.70 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 -0.69 2.30 0.53 1.61 -0.14 0.33 -4.98 119.74 118.69 1qgh s LYS 152 Ca 0.00 -1.52 -0.14 0.00 -1.36 0.00 0.00 55.97 52.94 1qgh s LYS 152 Cb 0.00 -2.13 -0.07 0.00 -1.68 0.00 0.00 37.83 33.95 1qgh s LYS 152 CO 0.00 0.22 0.96 0.00 -0.76 0.00 0.00 175.35 175.78 1qgh s ALA 153 N -2.40 3.12 0.11 5.17 0.00 -1.26 -3.28 121.76 123.22 1qgh s ALA 153 Ca 0.35 0.05 -0.27 0.00 0.00 0.00 0.00 51.96 52.08 1qgh s ALA 153 Cb -0.04 -3.04 -0.08 0.00 0.00 0.00 0.00 23.12 19.96 1qgh s ALA 153 CO 0.21 -0.32 1.63 -1.35 0.00 0.00 0.00 175.76 175.93 1qgh h PRO 154 N 0.65 -0.47 -0.01 0.00 0.11 -1.87 -2.80 132.00 127.61 1qgh h PRO 154 Ca -0.46 0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.68 1qgh h PRO 154 Cb 1.19 0.11 0.00 0.00 0.11 0.00 0.00 31.00 32.40 1qgh h PRO 154 CO 0.62 -0.31 -0.17 1.28 -0.21 0.00 0.00 178.00 179.20 1qgh n LEU 155 N -5.39 1.03 -0.12 2.35 4.77 -1.26 -4.89 117.00 113.50 1qgh n LEU 155 Ca -0.07 -0.27 0.16 0.00 -0.03 0.00 0.00 56.01 55.80 1qgh n LEU 155 Cb 0.30 -0.10 0.84 0.00 -2.33 0.00 0.00 43.42 42.13 1qgh n LEU 155 CO 0.24 0.19 1.05 -0.62 -1.33 0.00 0.00 177.39 176.92