#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 -0.37 0.22 4.52 -4.77 -1.26 -5.01 116.67 110.00 1qgh s ASP 8 Ca 0.00 0.62 -0.15 0.00 -3.30 0.00 0.00 52.55 49.72 1qgh s ASP 8 Cb 0.00 0.59 0.26 0.00 -1.09 0.00 0.00 42.92 42.68 1qgh s ASP 8 CO 0.00 -0.20 1.59 0.74 0.70 0.00 0.00 175.17 178.00 1qgh h THR 9 N 3.16 0.18 -0.16 2.11 2.02 -1.97 0.42 112.91 118.67 1qgh h THR 9 Ca -0.24 0.00 0.04 0.00 0.77 0.00 0.00 66.41 66.98 1qgh h THR 9 Cb 1.17 0.18 -0.04 0.00 -1.74 0.00 0.00 68.15 67.72 1qgh h THR 9 CO 0.18 0.00 -0.12 0.11 0.37 0.00 0.00 175.52 176.07 1qgh h LYS 10 N -0.05 -0.12 -0.79 6.66 1.57 -1.98 0.30 116.57 122.16 1qgh h LYS 10 Ca 0.33 0.01 -0.04 0.00 -1.87 0.00 0.00 60.65 59.08 1qgh h LYS 10 Cb 0.57 0.03 -0.04 0.00 0.08 0.00 0.00 32.23 32.87 1qgh h LYS 10 CO -0.79 -0.08 0.33 0.93 -0.57 0.00 0.00 179.45 179.26 1qgh h GLU 11 N -0.13 1.18 -0.06 3.15 3.07 -1.48 -0.49 114.58 119.82 1qgh h GLU 11 Ca 0.10 -0.21 -0.00 0.00 -0.50 0.00 0.00 59.36 58.75 1qgh h GLU 11 Cb 0.27 -0.19 -0.00 0.00 -0.84 0.00 0.00 28.75 27.98 1qgh h GLU 11 CO -0.24 0.94 0.02 0.35 -1.40 0.00 0.00 179.01 178.69 1qgh h PHE 12 N 1.14 0.09 -0.35 4.33 3.57 0.89 -1.77 116.94 124.84 1qgh h PHE 12 Ca 0.27 -0.01 0.04 0.00 3.53 0.00 0.00 57.97 61.80 1qgh h PHE 12 Cb 0.20 -0.03 -0.04 0.00 2.79 0.00 0.00 35.95 38.87 1qgh h PHE 12 CO 0.02 0.22 0.13 -0.07 -2.23 0.00 0.00 178.31 176.38 1qgh h LEU 13 N -0.07 0.14 -1.78 0.59 4.07 -0.22 -1.84 115.31 116.21 1qgh h LEU 13 Ca 0.02 0.04 -0.02 0.00 0.08 0.00 0.00 57.88 57.99 1qgh h LEU 13 Cb 0.17 0.02 -0.00 0.00 1.08 0.00 0.00 40.66 41.93 1qgh h LEU 13 CO -0.00 0.12 -0.12 -1.13 -1.08 0.00 0.00 178.44 176.23 1qgh h ASN 14 N 0.28 0.00 -0.34 -0.43 -1.24 -1.03 0.52 115.58 113.34 1qgh h ASN 14 Ca 0.16 0.00 -0.09 0.00 0.71 0.00 0.00 56.30 57.08 1qgh h ASN 14 Cb 0.12 0.00 -0.02 0.00 0.73 0.00 0.00 38.32 39.16 1qgh h ASN 14 CO -0.16 0.12 -0.09 -0.74 -1.29 0.00 0.00 177.43 175.27 1qgh h HIS 15 N 0.00 0.82 -0.07 0.67 2.76 -0.52 -2.33 115.15 116.49 1qgh h HIS 15 Ca -0.00 -0.14 -0.17 0.00 -2.20 0.00 0.00 60.37 57.85 1qgh h HIS 15 Cb 0.21 -0.22 -0.01 0.00 1.55 0.00 0.00 27.41 28.94 1qgh h HIS 15 CO 0.00 0.81 -0.70 1.96 -1.30 0.00 0.00 177.93 178.70 1qgh h GLN 16 N 0.69 0.35 -0.52 5.26 1.08 -0.35 -1.19 115.11 120.44 1qgh h GLN 16 Ca 0.12 -0.28 0.08 0.00 -1.45 0.00 0.00 58.65 57.12 1qgh h GLN 16 Cb 0.55 0.06 -0.06 0.00 -0.05 0.00 0.00 27.48 27.97 1qgh h GLN 16 CO 0.03 0.92 0.15 0.28 -0.95 0.00 0.00 178.83 179.27 1qgh h VAL 17 N 0.24 0.77 0.61 -0.54 2.07 -0.73 0.41 116.25 119.08 1qgh h VAL 17 Ca -0.02 -0.11 -0.02 0.00 0.82 0.00 0.00 66.70 67.36 1qgh h VAL 17 Cb 1.27 0.43 -0.01 0.00 -1.52 0.00 0.00 31.29 31.46 1qgh h VAL 17 CO 0.12 0.06 -0.43 0.00 0.02 0.00 0.00 177.57 177.33 1qgh h ALA 18 N 1.37 -1.19 -0.75 1.67 0.00 -1.20 -1.81 119.26 117.35 1qgh h ALA 18 Ca 0.26 -0.20 0.16 0.00 0.00 0.00 0.00 54.91 55.12 1qgh h ALA 18 Cb 0.31 0.59 -0.11 0.00 0.00 0.00 0.00 17.79 18.58 1qgh h ALA 18 CO -0.29 -1.17 0.22 -0.91 0.00 0.00 0.00 179.25 177.10 1qgh h ASN 19 N -0.99 0.09 -0.70 0.00 2.35 -0.64 -1.88 115.58 113.81 1qgh h ASN 19 Ca -0.08 0.14 -0.03 0.00 -0.55 0.00 0.00 56.30 55.78 1qgh h ASN 19 Cb 0.82 0.17 -0.03 0.00 0.05 0.00 0.00 38.32 39.32 1qgh h ASN 19 CO 0.04 -0.00 0.31 -0.07 -1.65 0.00 0.00 177.43 176.06 1qgh h LEU 20 N 0.31 0.93 -1.14 1.61 4.07 -0.03 0.75 115.31 121.82 1qgh h LEU 20 Ca 0.42 -0.15 -0.01 0.00 0.08 0.00 0.00 57.88 58.22 1qgh h LEU 20 Cb 0.71 -0.24 -0.04 0.00 1.08 0.00 0.00 40.66 42.17 1qgh h LEU 20 CO -0.49 0.82 0.42 0.78 -1.08 0.00 0.00 178.44 178.90 1qgh h ASN 21 N 0.98 0.90 -0.21 -0.43 2.35 -0.53 0.54 115.58 119.18 1qgh h ASN 21 Ca 0.24 -0.06 -0.07 0.00 -0.55 0.00 0.00 56.30 55.86 1qgh h ASN 21 Cb 0.16 -0.23 -0.00 0.00 0.05 0.00 0.00 38.32 38.29 1qgh h ASN 21 CO -0.03 0.72 -0.13 0.58 -1.65 0.00 0.00 177.43 176.92 1qgh h VAL 22 N 1.03 1.31 -0.89 2.81 2.07 -1.00 -2.92 116.25 118.66 1qgh h VAL 22 Ca 0.26 -1.23 -0.02 0.00 0.82 0.00 0.00 66.70 66.53 1qgh h VAL 22 Cb -0.00 1.67 -0.04 0.00 -1.52 0.00 0.00 31.29 31.40 1qgh h VAL 22 CO -0.05 0.37 0.46 0.15 0.02 0.00 0.00 177.57 178.53 1qgh h PHE 23 N 0.15 1.24 -0.65 1.57 3.57 -0.39 -0.45 116.94 121.98 1qgh h PHE 23 Ca 0.04 -0.04 -0.03 0.00 3.53 0.00 0.00 57.97 61.47 1qgh h PHE 23 Cb 0.64 -0.39 -0.03 0.00 2.79 0.00 0.00 35.95 38.96 1qgh h PHE 23 CO 0.07 0.87 0.28 0.00 -2.23 0.00 0.00 178.31 177.30 1qgh h THR 24 N 1.25 1.23 -0.16 4.41 1.03 -0.88 0.28 112.91 120.07 1qgh h THR 24 Ca 0.31 -0.69 -0.09 0.00 -0.01 0.00 0.00 66.41 65.93 1qgh h THR 24 Cb 0.06 0.48 -0.01 0.00 -1.07 0.00 0.00 68.15 67.61 1qgh h THR 24 CO -0.05 0.28 -0.29 0.58 -0.01 0.00 0.00 175.52 176.03 1qgh h VAL 25 N 0.90 1.26 -0.65 0.00 2.07 -1.25 -2.30 116.25 116.29 1qgh h VAL 25 Ca 0.22 -1.25 -0.04 0.00 0.82 0.00 0.00 66.70 66.45 1qgh h VAL 25 Cb 0.17 1.46 -0.03 0.00 -1.52 0.00 0.00 31.29 31.37 1qgh h VAL 25 CO -0.02 0.38 0.25 0.50 0.02 0.00 0.00 177.57 178.70 1qgh h LYS 26 N 0.26 0.95 -0.56 1.57 3.64 0.44 -0.33 116.57 122.54 1qgh h LYS 26 Ca 0.04 -0.16 -0.02 0.00 -1.27 0.00 0.00 60.65 59.24 1qgh h LYS 26 Cb 0.65 -0.16 -0.03 0.00 -0.41 0.00 0.00 32.23 32.28 1qgh h LYS 26 CO 0.05 0.78 0.29 0.82 -2.27 0.00 0.00 179.45 179.12 1qgh h ILE 27 N 0.94 1.20 -0.83 2.00 2.04 -0.47 -1.43 117.51 120.96 1qgh h ILE 27 Ca 0.22 -0.53 0.00 0.00 1.00 0.00 0.00 64.86 65.56 1qgh h ILE 27 Cb 0.19 0.52 -0.04 0.00 -0.74 0.00 0.00 36.82 36.75 1qgh h ILE 27 CO -0.02 0.22 0.53 0.45 0.00 0.00 0.00 178.15 179.33 1qgh h HIS 28 N 0.75 1.07 -0.12 1.37 3.86 -0.99 -1.15 115.15 119.94 1qgh h HIS 28 Ca 0.19 0.01 0.03 0.00 -1.16 0.00 0.00 60.37 59.45 1qgh h HIS 28 Cb 0.08 -0.36 -0.04 0.00 1.06 0.00 0.00 27.41 28.16 1qgh h HIS 28 CO -0.01 0.69 -0.09 0.37 0.86 0.00 0.00 177.93 179.75 1qgh h GLN 29 N 1.13 -0.10 -0.78 2.45 4.15 -0.27 0.12 115.11 121.82 1qgh h GLN 29 Ca 0.30 0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.73 1qgh h GLN 29 Cb -0.09 0.02 -0.04 0.00 0.21 0.00 0.00 27.48 27.58 1qgh h GLN 29 CO -0.06 -0.06 0.50 0.82 -1.93 0.00 0.00 178.83 178.09 1qgh h ILE 30 N -0.10 1.21 -0.78 2.39 2.04 -0.98 -0.94 117.51 120.35 1qgh h ILE 30 Ca 0.08 -0.41 0.01 0.00 1.00 0.00 0.00 64.86 65.54 1qgh h ILE 30 Cb 0.22 0.09 -0.04 0.00 -0.74 0.00 0.00 36.82 36.35 1qgh h ILE 30 CO -0.19 0.21 0.52 -0.74 0.00 0.00 0.00 178.15 177.95 1qgh h HIS 31 N 1.06 0.97 0.18 1.37 2.76 -0.60 -1.06 115.15 119.82 1qgh h HIS 31 Ca 0.28 0.02 -0.32 0.00 -2.20 0.00 0.00 60.37 58.15 1qgh h HIS 31 Cb -0.09 -0.33 0.01 0.00 1.55 0.00 0.00 27.41 28.56 1qgh h HIS 31 CO -0.01 0.60 -1.60 -1.49 -1.30 0.00 0.00 177.93 174.13 1qgh h TRP 32 N 1.04 0.67 0.00 5.26 6.55 -0.27 -3.39 115.95 125.81 1qgh h TRP 32 Ca 0.29 -0.49 0.00 0.00 0.95 0.00 0.00 58.89 59.64 1qgh h TRP 32 Cb -0.09 -0.03 0.00 0.00 -0.86 0.00 0.00 29.16 28.18 1qgh h TRP 32 CO -0.00 1.62 -0.82 0.66 -1.05 0.00 0.00 178.44 178.85 1qgh n TYR 33 N -3.71 0.07 -1.35 0.49 4.01 -0.40 -4.97 117.16 111.29 1qgh n TYR 33 Ca -0.24 0.02 -0.35 0.00 -0.16 0.00 0.00 57.90 57.17 1qgh n TYR 33 Cb 1.02 -0.21 0.10 0.00 -0.31 0.00 0.00 39.34 39.94 1qgh n TYR 33 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1qgh n MET 34 N -1.62 0.54 -3.70 -0.72 0.00 -0.41 -4.96 117.12 106.25 1qgh n MET 34 Ca 0.04 0.25 -0.13 0.00 0.00 0.00 0.00 57.70 57.86 1qgh n MET 34 Cb 0.36 -2.42 -0.07 0.00 0.00 0.00 0.00 33.22 31.09 1qgh n MET 34 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 175.97 177.00 1qgh s ARG 35 N -3.72 0.85 0.00 3.17 0.52 -1.26 -5.01 118.95 113.50 1qgh s ARG 35 Ca 0.76 -0.32 0.00 0.00 -0.52 0.00 0.00 55.73 55.65 1qgh s ARG 35 Cb -0.33 0.38 0.00 0.00 0.52 0.00 0.00 34.95 35.52 1qgh s ARG 35 CO 0.47 -0.27 0.00 0.41 0.02 0.00 0.00 175.30 175.93 1qgh n GLY 36 N 0.71 2.87 0.35 -3.53 0.00 -1.26 -4.41 105.19 99.92 1qgh n GLY 36 Ca -0.19 -1.99 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 -0.36 1.61 3.86 -2.06 0.70 115.15 118.90 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 -3.38 2.35 -0.16 2.45 4.13 -1.26 -4.53 115.26 114.86 1qgh n ASN 38 Ca 0.01 -1.90 -0.05 0.00 1.68 0.00 0.00 54.58 54.31 1qgh n ASN 38 Cb 0.37 -0.23 0.01 0.00 -1.54 0.00 0.00 39.78 38.38 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 2.80 -0.76 0.09 3.10 3.57 -1.16 0.59 116.94 125.16 1qgh h PHE 39 Ca 0.00 0.06 -0.00 0.00 3.53 0.00 0.00 57.97 61.56 1qgh h PHE 39 Cb 0.63 0.41 0.00 0.00 2.79 0.00 0.00 35.95 39.78 1qgh h PHE 39 CO 0.23 -0.35 -0.04 0.74 -2.23 0.00 0.00 178.31 176.66 1qgh h PHE 40 N -0.17 -0.11 -0.07 0.41 0.04 -1.84 0.26 116.94 115.46 1qgh h PHE 40 Ca 0.22 -0.00 -0.00 0.00 2.80 0.00 0.00 57.97 60.98 1qgh h PHE 40 Cb 0.52 0.04 -0.00 0.00 2.20 0.00 0.00 35.95 38.70 1qgh h PHE 40 CO -0.55 -0.06 0.03 0.00 -0.60 0.00 0.00 178.31 177.13 1qgh h THR 41 N -0.12 1.12 0.00 -1.55 1.03 -1.83 -2.38 112.91 109.17 1qgh h THR 41 Ca -0.01 -0.36 -0.11 0.00 -0.01 0.00 0.00 66.41 65.92 1qgh h THR 41 Cb 0.10 1.24 -0.02 0.00 -1.07 0.00 0.00 68.15 68.40 1qgh h THR 41 CO 0.02 0.10 -0.54 -0.07 -0.01 0.00 0.00 175.52 175.02 1qgh h LEU 42 N -0.03 0.00 -0.60 0.00 4.07 -0.80 -1.26 115.31 116.69 1qgh h LEU 42 Ca 0.02 0.00 0.01 0.00 0.08 0.00 0.00 57.88 57.99 1qgh h LEU 42 Cb 0.14 0.00 -0.03 0.00 1.08 0.00 0.00 40.66 41.85 1qgh h LEU 42 CO -0.00 0.54 0.39 -0.74 -1.08 0.00 0.00 178.44 177.55 1qgh h HIS 43 N 0.00 0.73 -0.18 1.13 2.76 -0.30 -0.78 115.15 118.51 1qgh h HIS 43 Ca -0.01 0.02 -0.19 0.00 -2.20 0.00 0.00 60.37 57.99 1qgh h HIS 43 Cb 1.00 -0.25 0.00 0.00 1.55 0.00 0.00 27.41 29.71 1qgh h HIS 43 CO 0.00 0.45 -0.65 0.93 -1.30 0.00 0.00 177.93 177.37 1qgh h GLU 44 N 0.79 0.68 -0.94 5.26 5.08 -1.08 -3.09 114.58 121.28 1qgh h GLU 44 Ca 0.22 -0.48 0.05 0.00 -1.00 0.00 0.00 59.36 58.15 1qgh h GLU 44 Cb -0.07 0.08 -0.06 0.00 0.50 0.00 0.00 28.75 29.20 1qgh h GLU 44 CO -0.06 1.10 0.61 -0.22 -1.00 0.00 0.00 179.01 179.45 1qgh h LYS 45 N 0.49 1.11 -0.07 2.33 1.63 -0.77 -1.20 116.57 120.09 1qgh h LYS 45 Ca -0.01 -0.07 -0.04 0.00 -0.85 0.00 0.00 60.65 59.68 1qgh h LYS 45 Cb 1.24 -0.25 -0.01 0.00 -0.60 0.00 0.00 32.23 32.61 1qgh h LYS 45 CO 0.13 0.73 -0.15 0.52 -3.45 0.00 0.00 179.45 177.23 1qgh h MET 46 N 1.14 0.11 -0.17 1.90 2.86 -1.08 0.09 114.93 119.78 1qgh h MET 46 Ca 0.38 -0.02 -0.12 0.00 -2.06 0.00 0.00 59.70 57.88 1qgh h MET 46 Cb 0.07 -0.02 -0.01 0.00 0.06 0.00 0.00 31.60 31.71 1qgh h MET 46 CO -0.13 0.27 -0.42 -0.44 1.06 0.00 0.00 176.91 177.25 1qgh h ASP 47 N 0.10 0.43 -0.09 1.22 3.32 -1.17 0.38 116.42 120.60 1qgh h ASP 47 Ca 0.02 -0.19 -0.05 0.00 0.02 0.00 0.00 57.03 56.84 1qgh h ASP 47 Cb 0.34 -0.12 -0.00 0.00 0.22 0.00 0.00 39.33 39.77 1qgh h ASP 47 CO 0.02 0.80 -0.12 0.44 -1.72 0.00 0.00 179.24 178.66 1qgh h ASP 48 N 0.33 0.27 -0.54 6.45 3.32 -0.83 -2.39 116.42 123.03 1qgh h ASP 48 Ca 0.03 -0.51 -0.01 0.00 0.02 0.00 0.00 57.03 56.55 1qgh h ASP 48 Cb 0.88 -0.08 -0.03 0.00 0.22 0.00 0.00 39.33 40.33 1qgh h ASP 48 CO 0.07 0.73 0.29 -0.07 -1.72 0.00 0.00 179.24 178.54 1qgh h LEU 49 N -0.19 0.68 -0.45 1.55 4.07 -0.80 -1.27 115.31 118.90 1qgh h LEU 49 Ca 0.01 -0.10 0.07 0.00 0.08 0.00 0.00 57.88 57.94 1qgh h LEU 49 Cb 0.66 -0.17 -0.06 0.00 1.08 0.00 0.00 40.66 42.17 1qgh h LEU 49 CO 0.03 0.58 0.12 0.22 -1.08 0.00 0.00 178.44 178.31 1qgh h TYR 50 N 0.72 0.21 -0.29 1.13 3.20 -0.93 0.16 116.97 121.17 1qgh h TYR 50 Ca 0.19 0.03 -0.10 0.00 3.14 0.00 0.00 58.73 61.98 1qgh h TYR 50 Cb 0.05 -0.03 -0.01 0.00 1.54 0.00 0.00 36.73 38.29 1qgh h TYR 50 CO -0.01 0.05 -0.22 0.77 -1.64 0.00 0.00 178.16 177.10 1qgh h SER 51 N 0.27 0.71 0.35 -2.11 0.02 -1.04 -1.58 113.55 110.16 1qgh h SER 51 Ca 0.22 -0.45 -0.02 0.00 -0.84 0.00 0.00 61.79 60.71 1qgh h SER 51 Cb 0.26 -0.20 0.00 0.00 0.14 0.00 0.00 62.40 62.60 1qgh h SER 51 CO -0.26 1.00 -0.17 -0.08 -1.14 0.00 0.00 176.83 176.19 1qgh h GLU 52 N 0.42 -0.45 0.00 3.45 4.81 -0.67 -1.36 114.58 120.77 1qgh h GLU 52 Ca 0.06 0.03 -0.04 0.00 -0.13 0.00 0.00 59.36 59.28 1qgh h GLU 52 Cb 0.78 0.10 -0.01 0.00 0.63 0.00 0.00 28.75 30.25 1qgh h GLU 52 CO 0.06 -0.28 -0.18 0.74 -0.73 0.00 0.00 179.01 178.61 1qgh h PHE 53 N -0.49 0.00 -0.08 0.92 0.04 -0.75 -0.07 116.94 116.51 1qgh h PHE 53 Ca -0.05 0.00 -0.10 0.00 2.80 0.00 0.00 57.97 60.62 1qgh h PHE 53 Cb 0.37 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 38.51 1qgh h PHE 53 CO -0.05 0.18 -0.41 0.78 -0.60 0.00 0.00 178.31 178.21 1qgh h GLY 54 N 0.90 0.20 1.44 -1.45 0.00 -0.95 -0.55 103.07 102.66 1qgh h GLY 54 Ca -0.00 -0.19 -0.26 0.00 0.00 0.00 0.00 47.33 46.88 1qgh h GLY 54 CO 0.02 0.17 -1.09 0.83 0.00 0.00 0.00 176.54 176.47 1qgh h GLU 55 N 0.15 0.48 -0.85 4.80 5.08 0.08 -2.06 114.58 122.26 1qgh h GLU 55 Ca 0.01 -0.59 0.04 0.00 -1.00 0.00 0.00 59.36 57.82 1qgh h GLU 55 Cb 0.80 0.19 -0.05 0.00 0.50 0.00 0.00 28.75 30.19 1qgh h GLU 55 CO 0.06 1.23 0.56 1.96 -1.00 0.00 0.00 179.01 181.82 1qgh h GLN 56 N 0.23 1.00 0.53 2.33 4.20 -0.57 -0.70 115.11 122.14 1qgh h GLN 56 Ca -0.13 -0.06 -0.03 0.00 0.06 0.00 0.00 58.65 58.50 1qgh h GLN 56 Cb 1.76 -0.23 0.00 0.00 0.30 0.00 0.00 27.48 29.32 1qgh h GLN 56 CO 0.20 0.66 -0.26 1.98 -0.67 0.00 0.00 178.83 180.73 1qgh h MET 57 N 1.03 -0.70 -0.95 1.46 4.05 -0.97 0.18 114.93 119.03 1qgh h MET 57 Ca 0.34 0.05 0.05 0.00 -0.28 0.00 0.00 59.70 59.86 1qgh h MET 57 Cb 0.07 0.16 -0.06 0.00 -0.80 0.00 0.00 31.60 30.97 1qgh h MET 57 CO -0.11 -0.47 0.62 0.22 0.23 0.00 0.00 176.91 177.40 1qgh h ASP 58 N -0.73 1.01 -0.56 1.39 3.58 -0.83 -0.85 116.42 119.43 1qgh h ASP 58 Ca -0.07 -0.00 -0.11 0.00 0.42 0.00 0.00 57.03 57.26 1qgh h ASP 58 Cb 0.56 -0.22 -0.02 0.00 1.72 0.00 0.00 39.33 41.37 1qgh h ASP 58 CO 0.11 0.68 -0.08 -0.33 -2.88 0.00 0.00 179.24 176.74 1qgh h GLU 59 N 1.17 1.05 -0.12 0.28 5.08 -0.75 0.24 114.58 121.54 1qgh h GLU 59 Ca 0.39 -0.38 -0.01 0.00 -1.00 0.00 0.00 59.36 58.37 1qgh h GLU 59 Cb 0.06 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.23 1qgh h GLU 59 CO -0.14 1.08 0.05 0.28 -1.00 0.00 0.00 179.01 179.27 1qgh h VAL 60 N 0.94 1.15 -0.91 3.13 2.07 -0.22 0.05 116.25 122.46 1qgh h VAL 60 Ca 0.15 -0.45 -0.01 0.00 0.82 0.00 0.00 66.70 67.21 1qgh h VAL 60 Cb 0.66 1.24 -0.04 0.00 -1.52 0.00 0.00 31.29 31.62 1qgh h VAL 60 CO 0.05 0.14 0.54 0.00 0.02 0.00 0.00 177.57 178.31 1qgh h ALA 61 N 0.88 1.17 0.00 1.67 0.00 -0.90 0.67 119.26 122.75 1qgh h ALA 61 Ca 0.04 -0.11 -0.10 0.00 0.00 0.00 0.00 54.91 54.74 1qgh h ALA 61 Cb 0.17 -0.37 -0.01 0.00 0.00 0.00 0.00 17.79 17.58 1qgh h ALA 61 CO -0.00 0.63 -0.49 0.93 0.00 0.00 0.00 179.25 180.32 1qgh h GLU 62 N 1.26 0.00 -0.34 0.00 5.08 -0.38 -0.96 114.58 119.25 1qgh h GLU 62 Ca 0.33 0.00 -0.17 0.00 -1.00 0.00 0.00 59.36 58.51 1qgh h GLU 62 Cb -0.03 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.21 1qgh h GLU 62 CO -0.06 0.49 -0.46 -0.09 -1.00 0.00 0.00 179.01 177.89 1qgh h ARG 63 N 0.00 0.90 -0.55 2.33 9.65 0.13 -0.10 114.38 126.74 1qgh h ARG 63 Ca -0.00 -0.52 -0.01 0.00 -1.10 0.00 0.00 59.98 58.34 1qgh h ARG 63 Cb 1.04 0.04 -0.03 0.00 -1.39 0.00 0.00 29.97 29.63 1qgh h ARG 63 CO 0.06 1.16 0.30 1.25 2.80 0.00 0.00 179.97 185.55 1qgh h LEU 64 N 0.72 0.69 -0.79 3.80 5.85 -0.61 -0.87 115.31 124.10 1qgh h LEU 64 Ca 0.04 -0.10 0.03 0.00 0.84 0.00 0.00 57.88 58.69 1qgh h LEU 64 Cb 1.06 -0.18 -0.05 0.00 0.37 0.00 0.00 40.66 41.87 1qgh h LEU 64 CO 0.11 0.59 0.50 0.25 -0.34 0.00 0.00 178.44 179.55 1qgh h LEU 65 N 0.74 0.83 -1.40 2.25 5.85 -0.92 0.42 115.31 123.09 1qgh h LEU 65 Ca 0.19 -0.00 -0.06 0.00 0.84 0.00 0.00 57.88 58.85 1qgh h LEU 65 Cb 0.06 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 40.89 1qgh h LEU 65 CO -0.03 0.57 -0.26 0.00 -0.34 0.00 0.00 178.44 178.38 1qgh h ALA 66 N 1.33 1.22 -0.43 1.25 0.00 -0.30 -1.03 119.26 121.30 1qgh h ALA 66 Ca 0.31 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.98 1qgh h ALA 66 Cb 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.76 1qgh h ALA 66 CO -0.11 0.33 0.00 0.44 0.00 0.00 0.00 179.25 179.91 1qgh n ILE 67 N -3.72 0.90 -0.30 0.00 -5.35 -0.40 -4.90 119.36 105.59 1qgh n ILE 67 Ca -0.01 -0.68 0.00 0.00 -0.27 0.00 0.00 62.75 61.79 1qgh n ILE 67 Cb 0.37 0.13 0.00 0.00 -1.74 0.00 0.00 39.64 38.40 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 1.01 0.85 1.37 3.28 0.00 -0.39 -5.08 105.19 106.23 1qgh n GLY 68 Ca 0.16 -0.01 -0.08 0.00 0.00 0.00 0.00 46.02 46.09 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 -2.30 0.69 2.63 -0.02 0.00 0.14 -4.97 105.19 101.37 1qgh n GLY 69 Ca 0.00 -1.98 -0.25 0.00 0.00 0.00 0.00 46.02 43.80 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 -2.44 2.14 0.50 1.61 0.01 -1.26 -4.24 113.70 110.02 1qgh s SER 70 Ca 0.23 -0.51 -0.21 0.00 1.31 0.00 0.00 55.95 56.77 1qgh s SER 70 Cb -0.01 -0.15 -0.07 0.00 0.21 0.00 0.00 66.02 65.99 1qgh s SER 70 CO 0.16 -0.34 1.11 -2.16 0.41 0.00 0.00 173.24 172.41 1qgh s PRO 71 N 2.17 3.60 0.70 12.44 0.04 -1.26 -4.99 135.00 147.69 1qgh s PRO 71 Ca 0.03 1.57 -0.16 0.00 0.04 0.00 0.00 61.00 62.47 1qgh s PRO 71 Cb -0.16 -2.14 0.02 0.00 0.04 0.00 0.00 34.50 32.27 1qgh s PRO 71 CO -0.09 -0.64 1.26 -0.06 0.04 0.00 0.00 177.00 177.51 1qgh s PHE 72 N -1.78 2.01 -0.32 0.56 0.08 -1.26 -4.96 117.98 112.31 1qgh s PHE 72 Ca 0.69 1.55 0.15 0.00 0.12 0.00 0.00 56.93 59.44 1qgh s PHE 72 Cb -0.23 -3.61 0.44 0.00 -0.57 0.00 0.00 43.02 39.05 1qgh s PHE 72 CO 0.26 -2.84 1.42 -1.13 -0.10 0.00 0.00 175.22 172.83 1qgh n SER 73 N -2.35 -0.66 -3.62 1.36 3.41 -1.26 -4.97 113.62 105.51 1qgh n SER 73 Ca 0.15 -2.19 -0.16 0.00 -0.26 0.00 0.00 58.87 56.41 1qgh n SER 73 Cb 0.49 0.39 -0.07 0.00 -0.26 0.00 0.00 64.21 64.76 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 -0.93 0.03 0.34 6.66 -4.23 -1.26 -5.03 115.64 111.21 1qgh s THR 74 Ca 0.15 -0.22 0.05 0.00 -1.18 0.00 0.00 61.69 60.49 1qgh s THR 74 Cb 0.41 -0.84 0.30 0.00 1.34 0.00 0.00 72.50 73.72 1qgh s THR 74 CO -0.10 -0.12 1.91 -0.07 -0.54 0.00 0.00 174.62 175.70 1qgh h LEU 75 N 3.35 0.74 0.29 4.79 4.07 -1.98 -0.94 115.31 125.63 1qgh h LEU 75 Ca -0.28 0.02 -0.01 0.00 0.08 0.00 0.00 57.88 57.68 1qgh h LEU 75 Cb 1.16 -0.14 0.00 0.00 1.08 0.00 0.00 40.66 42.77 1qgh h LEU 75 CO 0.40 0.44 -0.14 0.50 -1.08 0.00 0.00 178.44 178.55 1qgh h LYS 76 N 0.82 -0.38 -0.76 1.13 3.64 -1.99 0.22 116.57 119.24 1qgh h LYS 76 Ca 0.39 0.03 0.02 0.00 -1.27 0.00 0.00 60.65 59.82 1qgh h LYS 76 Cb 0.41 0.09 -0.04 0.00 -0.41 0.00 0.00 32.23 32.28 1qgh h LYS 76 CO -0.16 -0.21 0.50 0.93 -2.27 0.00 0.00 179.45 178.25 1qgh h GLU 77 N -0.46 0.94 -0.02 1.90 5.08 -1.77 -0.02 114.58 120.24 1qgh h GLU 77 Ca -0.04 -0.06 -0.00 0.00 -1.00 0.00 0.00 59.36 58.26 1qgh h GLU 77 Cb 0.35 -0.21 -0.00 0.00 0.50 0.00 0.00 28.75 29.39 1qgh h GLU 77 CO 0.07 0.63 0.01 0.74 -1.00 0.00 0.00 179.01 179.45 1qgh h PHE 78 N 0.97 0.03 -0.78 4.33 0.04 -0.59 -1.17 116.94 119.77 1qgh h PHE 78 Ca 0.29 -0.00 0.05 0.00 2.80 0.00 0.00 57.97 61.11 1qgh h PHE 78 Cb -0.02 -0.01 -0.06 0.00 2.20 0.00 0.00 35.95 38.06 1qgh h PHE 78 CO -0.00 0.15 0.48 -0.07 -0.60 0.00 0.00 178.31 178.27 1qgh h LEU 79 N -0.09 0.75 -1.28 1.54 3.38 0.06 0.12 115.31 119.80 1qgh h LEU 79 Ca 0.01 0.02 -0.07 0.00 0.09 0.00 0.00 57.88 57.92 1qgh h LEU 79 Cb 0.13 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.72 1qgh h LEU 79 CO -0.00 0.49 -0.27 -0.33 0.09 0.00 0.00 178.44 178.42 1qgh h GLU 80 N 0.89 0.14 0.00 1.13 5.08 -0.80 -3.31 114.58 117.71 1qgh h GLU 80 Ca 0.34 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.65 1qgh h GLU 80 Cb 0.14 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.37 1qgh h GLU 80 CO -0.16 0.41 -1.45 0.09 -1.00 0.00 0.00 179.01 176.90 1qgh n ASN 81 N -4.17 0.77 -4.76 1.42 4.13 -0.46 -5.02 115.26 107.17 1qgh n ASN 81 Ca -0.01 -0.38 -0.38 0.00 1.68 0.00 0.00 54.58 55.49 1qgh n ASN 81 Cb 0.35 1.51 0.01 0.00 -1.54 0.00 0.00 39.78 40.12 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 -3.07 2.96 -0.11 5.41 0.00 0.36 -4.83 121.76 122.48 1qgh s ALA 82 Ca -0.01 1.14 0.22 0.00 0.00 0.00 0.00 51.96 53.30 1qgh s ALA 82 Cb 0.13 -3.47 -0.32 0.00 0.00 0.00 0.00 23.12 19.46 1qgh s ALA 82 CO 0.77 -0.96 0.53 -1.13 0.00 0.00 0.00 175.76 174.97 1qgh n SER 83 N -0.59 0.10 -4.74 0.00 3.41 -1.26 -4.89 113.62 105.65 1qgh n SER 83 Ca 0.08 -0.06 -0.41 0.00 -0.26 0.00 0.00 58.87 58.21 1qgh n SER 83 Cb 0.46 1.88 -0.03 0.00 -0.26 0.00 0.00 64.21 66.25 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 -3.48 3.55 -0.01 -3.33 1.01 -1.26 -5.01 120.40 111.88 1qgh s VAL 84 Ca -0.07 1.33 -0.10 0.00 0.00 0.00 0.00 61.98 63.15 1qgh s VAL 84 Cb 0.14 -3.85 -0.05 0.00 0.00 0.00 0.00 36.38 32.62 1qgh s VAL 84 CO 0.90 0.22 0.31 -1.61 0.00 0.00 0.00 175.10 174.93 1qgh s GLU 85 N -0.38 3.69 0.18 2.72 0.41 -1.26 -4.99 118.70 119.06 1qgh s GLU 85 Ca 0.52 0.11 0.07 0.00 -0.41 0.00 0.00 54.97 55.26 1qgh s GLU 85 Cb -0.33 -3.13 -0.04 0.00 -1.78 0.00 0.00 34.13 28.85 1qgh s GLU 85 CO 0.37 0.67 -0.14 -1.83 -0.49 0.00 0.00 175.26 173.85 1qgh s GLU 86 N -1.42 1.23 -0.20 1.61 -1.05 -1.26 -5.04 118.70 112.57 1qgh s GLU 86 Ca 0.25 -1.51 -0.14 0.00 -0.15 0.00 0.00 54.97 53.41 1qgh s GLU 86 Cb -0.14 -0.99 0.06 0.00 -0.44 0.00 0.00 34.13 32.62 1qgh s GLU 86 CO 0.13 0.16 0.52 0.00 0.95 0.00 0.00 175.26 177.02 1qgh s ALA 87 N -2.92 -1.32 0.50 -0.84 0.00 -1.26 -5.14 121.76 110.77 1qgh s ALA 87 Ca 0.19 1.70 -0.21 0.00 0.00 0.00 0.00 51.96 53.64 1qgh s ALA 87 Cb -0.01 -1.01 -0.09 0.00 0.00 0.00 0.00 23.12 22.02 1qgh s ALA 87 CO 0.05 -0.28 0.84 -0.35 0.00 0.00 0.00 175.76 176.02 1qgh n PRO 88 N 3.69 0.96 -3.10 0.00 -0.04 -1.26 -4.89 135.00 130.36 1qgh n PRO 88 Ca -0.19 0.36 -0.43 0.00 -0.04 0.00 0.00 63.50 63.20 1qgh n PRO 88 Cb 0.56 -1.94 -0.06 0.00 -0.04 0.00 0.00 33.50 32.02 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 -1.46 3.02 0.00 0.54 5.04 -1.26 -4.85 117.35 118.39 1qgh s TYR 89 Ca 0.68 -0.28 0.00 0.00 -2.44 0.00 0.00 57.07 55.03 1qgh s TYR 89 Cb -0.50 -3.52 0.00 0.00 0.35 0.00 0.00 41.96 38.29 1qgh s TYR 89 CO 0.54 -1.00 0.00 0.25 -1.34 0.00 0.00 175.55 173.99 1qgh n THR 90 N 5.78 0.00 -2.63 4.34 -2.24 -1.26 -4.99 114.28 113.28 1qgh n THR 90 Ca -0.04 0.09 -0.41 0.00 -2.27 0.00 0.00 64.05 61.42 1qgh n THR 90 Cb 0.47 -0.93 -0.04 0.00 -2.10 0.00 0.00 70.33 67.73 1qgh n THR 90 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 1qgh s LYS 91 N -0.47 4.59 0.74 -0.78 1.02 -1.26 -4.99 119.74 118.59 1qgh s LYS 91 Ca 0.00 1.55 -0.14 0.00 0.02 0.00 0.00 55.97 57.39 1qgh s LYS 91 Cb 0.00 -3.38 0.05 0.00 -0.52 0.00 0.00 37.83 33.98 1qgh s LYS 91 CO 0.00 0.03 1.19 -1.25 -0.92 0.00 0.00 175.35 174.40 1qgh s PRO 92 N 0.41 2.09 0.23 -1.68 0.05 -1.26 -5.03 135.00 129.81 1qgh s PRO 92 Ca 0.51 1.69 0.05 0.00 0.05 0.00 0.00 61.00 63.30 1qgh s PRO 92 Cb -0.25 -1.83 -0.05 0.00 0.05 0.00 0.00 34.50 32.42 1qgh s PRO 92 CO 0.30 -1.86 -0.04 0.15 0.05 0.00 0.00 177.00 175.60 1qgh s LYS 93 N -4.02 1.34 0.64 4.56 1.02 -1.26 -5.15 119.74 116.87 1qgh s LYS 93 Ca 0.73 -1.66 -0.11 0.00 0.02 0.00 0.00 55.97 54.95 1qgh s LYS 93 Cb -0.27 -0.77 -0.02 0.00 -0.52 0.00 0.00 37.83 36.25 1qgh s LYS 93 CO 0.46 -0.02 1.04 0.99 -0.92 0.00 0.00 175.35 176.90 1qgh s THR 94 N -3.29 4.30 0.13 2.17 2.01 -1.26 -4.79 115.64 114.92 1qgh s THR 94 Ca 0.26 0.69 -0.15 0.00 0.31 0.00 0.00 61.69 62.81 1qgh s THR 94 Cb 0.04 -3.73 -0.00 0.00 0.01 0.00 0.00 72.50 68.82 1qgh s THR 94 CO 0.08 -0.95 1.62 -0.03 -0.69 0.00 0.00 174.62 174.65 1qgh h MET 95 N -0.39 0.69 -0.83 4.92 4.05 -2.00 -0.82 114.93 120.54 1qgh h MET 95 Ca -0.44 -0.18 -0.01 0.00 -0.28 0.00 0.00 59.70 58.78 1qgh h MET 95 Cb 1.21 -0.08 -0.04 0.00 -0.80 0.00 0.00 31.60 31.89 1qgh h MET 95 CO 0.63 0.72 0.47 -0.44 0.23 0.00 0.00 176.91 178.51 1qgh h ASP 96 N 0.55 1.03 -0.52 1.39 5.19 -1.95 0.17 116.42 122.29 1qgh h ASP 96 Ca 0.13 -0.09 -0.02 0.00 -0.62 0.00 0.00 57.03 56.43 1qgh h ASP 96 Cb 0.35 -0.26 -0.02 0.00 0.18 0.00 0.00 39.33 39.58 1qgh h ASP 96 CO 0.01 0.82 0.26 1.56 -3.12 0.00 0.00 179.24 178.76 1qgh h GLN 97 N 1.15 0.74 0.03 3.56 4.20 -1.81 0.12 115.11 123.11 1qgh h GLN 97 Ca 0.29 -0.10 -0.00 0.00 0.06 0.00 0.00 58.65 58.90 1qgh h GLN 97 Cb 0.01 -0.14 0.00 0.00 0.30 0.00 0.00 27.48 27.65 1qgh h GLN 97 CO -0.05 0.61 -0.02 -0.07 -0.67 0.00 0.00 178.83 178.63 1qgh h LEU 98 N 0.69 -0.04 -1.18 1.46 3.38 -0.67 -1.15 115.31 117.81 1qgh h LEU 98 Ca 0.18 -0.09 0.07 0.00 0.09 0.00 0.00 57.88 58.13 1qgh h LEU 98 Cb 0.11 0.01 -0.06 0.00 0.09 0.00 0.00 40.66 40.81 1qgh h LEU 98 CO -0.02 0.06 0.58 0.24 0.09 0.00 0.00 178.44 179.39 1qgh h MET 99 N -0.14 0.95 -0.35 1.13 2.86 -0.70 0.04 114.93 118.73 1qgh h MET 99 Ca -0.00 -0.06 -0.07 0.00 -2.06 0.00 0.00 59.70 57.51 1qgh h MET 99 Cb 0.12 -0.22 -0.02 0.00 0.06 0.00 0.00 31.60 31.55 1qgh h MET 99 CO 0.01 0.63 -0.07 0.93 1.06 0.00 0.00 176.91 179.47 1qgh h GLU 100 N 0.98 0.58 -0.41 1.72 5.08 -0.42 0.47 114.58 122.58 1qgh h GLU 100 Ca 0.38 -0.16 -0.14 0.00 -1.00 0.00 0.00 59.36 58.45 1qgh h GLU 100 Cb 0.23 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.40 1qgh h GLU 100 CO -0.15 0.66 -0.29 0.22 -1.00 0.00 0.00 179.01 178.45 1qgh h ASP 101 N 0.55 0.93 0.13 1.42 3.58 0.14 -1.10 116.42 122.07 1qgh h ASP 101 Ca 0.11 -0.38 -0.01 0.00 0.42 0.00 0.00 57.03 57.17 1qgh h ASP 101 Cb 0.45 -0.26 0.00 0.00 1.72 0.00 0.00 39.33 41.24 1qgh h ASP 101 CO 0.02 1.15 -0.06 0.25 -2.88 0.00 0.00 179.24 177.71 1qgh h LEU 102 N 0.76 -0.15 -0.93 2.28 6.46 -0.05 -1.74 115.31 121.93 1qgh h LEU 102 Ca 0.09 -0.14 0.05 0.00 -0.12 0.00 0.00 57.88 57.76 1qgh h LEU 102 Cb 0.85 0.04 -0.06 0.00 -0.73 0.00 0.00 40.66 40.76 1qgh h LEU 102 CO 0.07 0.05 0.60 0.58 -0.62 0.00 0.00 178.44 179.12 1qgh h VAL 103 N -0.35 1.10 -0.51 1.05 2.07 -0.02 -0.59 116.25 119.00 1qgh h VAL 103 Ca -0.02 -0.38 0.00 0.00 0.82 0.00 0.00 66.70 67.12 1qgh h VAL 103 Cb 0.28 -0.11 -0.02 0.00 -1.52 0.00 0.00 31.29 29.92 1qgh h VAL 103 CO 0.03 0.20 0.33 1.23 0.02 0.00 0.00 177.57 179.38 1qgh h GLY 104 N 1.11 0.72 1.55 2.17 0.00 -0.95 0.17 103.07 107.83 1qgh h GLY 104 Ca 0.39 -0.28 -0.09 0.00 0.00 0.00 0.00 47.33 47.36 1qgh h GLY 104 CO -0.15 0.27 -0.18 -0.84 0.00 0.00 0.00 176.54 175.64 1qgh h THR 105 N 0.69 1.25 -0.37 4.70 2.02 -0.44 -0.47 112.91 120.28 1qgh h THR 105 Ca 0.18 -1.16 -0.03 0.00 0.77 0.00 0.00 66.41 66.18 1qgh h THR 105 Cb -0.06 1.22 -0.02 0.00 -1.74 0.00 0.00 68.15 67.56 1qgh h THR 105 CO -0.04 0.38 0.13 -0.07 0.37 0.00 0.00 175.52 176.29 1qgh h LEU 106 N 0.49 0.53 -0.92 2.58 3.38 -0.19 0.12 115.31 121.28 1qgh h LEU 106 Ca 0.08 -0.19 0.05 0.00 0.09 0.00 0.00 57.88 57.91 1qgh h LEU 106 Cb 0.59 -0.14 -0.06 0.00 0.09 0.00 0.00 40.66 41.14 1qgh h LEU 106 CO 0.04 0.57 0.59 -0.33 0.09 0.00 0.00 178.44 179.40 1qgh h GLU 107 N 0.45 1.08 -0.21 1.13 5.08 -0.12 0.12 114.58 122.11 1qgh h GLU 107 Ca 0.12 -0.06 -0.00 0.00 -1.00 0.00 0.00 59.36 58.41 1qgh h GLU 107 Cb 0.22 -0.24 -0.01 0.00 0.50 0.00 0.00 28.75 29.22 1qgh h GLU 107 CO -0.01 0.71 0.12 1.25 -1.00 0.00 0.00 179.01 180.08 1qgh h LEU 108 N 1.11 0.27 -0.94 1.33 6.46 -0.39 -0.70 115.31 122.45 1qgh h LEU 108 Ca 0.39 -0.09 -0.01 0.00 -0.12 0.00 0.00 57.88 58.05 1qgh h LEU 108 Cb 0.09 -0.07 -0.04 0.00 -0.73 0.00 0.00 40.66 39.91 1qgh h LEU 108 CO -0.15 0.28 0.55 -0.07 -0.62 0.00 0.00 178.44 178.43 1qgh h LEU 109 N 0.24 1.14 0.10 2.25 3.38 0.05 -0.10 115.31 122.37 1qgh h LEU 109 Ca 0.07 -0.08 0.02 0.00 0.09 0.00 0.00 57.88 57.98 1qgh h LEU 109 Cb 0.07 -0.29 -0.03 0.00 0.09 0.00 0.00 40.66 40.51 1qgh h LEU 109 CO -0.01 0.88 -0.19 -0.09 0.09 0.00 0.00 178.44 179.12 1qgh h ARG 110 N 1.30 -0.35 -0.52 1.13 2.43 -0.24 0.14 114.38 118.27 1qgh h ARG 110 Ca 0.33 0.02 -0.03 0.00 -0.81 0.00 0.00 59.98 59.50 1qgh h ARG 110 Cb -0.03 0.08 -0.02 0.00 -0.42 0.00 0.00 29.97 29.57 1qgh h ARG 110 CO -0.06 -0.23 0.21 -0.44 -1.51 0.00 0.00 179.97 177.94 1qgh h ASP 111 N -0.36 0.71 -0.74 -3.80 3.32 -0.83 -0.69 116.42 114.03 1qgh h ASP 111 Ca 0.03 -0.16 -0.05 0.00 0.02 0.00 0.00 57.03 56.86 1qgh h ASP 111 Cb 0.39 -0.18 -0.03 0.00 0.22 0.00 0.00 39.33 39.72 1qgh h ASP 111 CO -0.11 0.68 0.26 -0.33 -1.72 0.00 0.00 179.24 178.01 1qgh h GLU 112 N 0.70 1.13 -0.38 3.56 5.08 -0.70 -1.31 114.58 122.66 1qgh h GLU 112 Ca 0.17 -0.23 -0.01 0.00 -1.00 0.00 0.00 59.36 58.30 1qgh h GLU 112 Cb 0.19 -0.17 -0.02 0.00 0.50 0.00 0.00 28.75 29.24 1qgh h GLU 112 CO -0.02 0.95 0.21 1.88 -1.00 0.00 0.00 179.01 181.03 1qgh h TYR 113 N 1.09 0.50 -0.89 4.33 -1.99 -0.46 -0.43 116.97 119.11 1qgh h TYR 113 Ca 0.24 0.00 -0.00 0.00 2.00 0.00 0.00 58.73 60.97 1qgh h TYR 113 Cb 0.27 -0.16 -0.04 0.00 2.00 0.00 0.00 36.73 38.79 1qgh h TYR 113 CO 0.02 0.35 0.55 -0.22 -0.00 0.00 0.00 178.16 178.86 1qgh h LYS 114 N 0.52 1.20 -0.43 4.88 1.63 0.05 0.56 116.57 124.99 1qgh h LYS 114 Ca 0.14 -0.10 -0.04 0.00 -0.85 0.00 0.00 60.65 59.79 1qgh h LYS 114 Cb 0.01 -0.26 -0.02 0.00 -0.60 0.00 0.00 32.23 31.37 1qgh h LYS 114 CO -0.02 0.84 0.11 1.96 -3.45 0.00 0.00 179.45 178.88 1qgh h GLN 115 N 1.22 0.68 -0.11 1.90 1.08 -0.93 -1.35 115.11 117.60 1qgh h GLN 115 Ca 0.32 -0.16 -0.08 0.00 -1.45 0.00 0.00 58.65 57.28 1qgh h GLN 115 Cb -0.07 -0.09 -0.01 0.00 -0.05 0.00 0.00 27.48 27.26 1qgh h GLN 115 CO -0.06 0.68 -0.29 0.78 -0.95 0.00 0.00 178.83 178.99 1qgh h GLY 116 N 0.55 0.22 0.91 3.46 0.00 0.11 -1.18 103.07 107.15 1qgh h GLY 116 Ca 0.13 -0.17 -0.02 0.00 0.00 0.00 0.00 47.33 47.27 1qgh h GLY 116 CO 0.00 0.16 0.11 -2.22 0.00 0.00 0.00 176.54 174.59 1qgh h ILE 117 N 0.18 1.19 -0.30 2.60 2.04 0.92 0.14 117.51 124.28 1qgh h ILE 117 Ca 0.03 -0.60 -0.02 0.00 1.00 0.00 0.00 64.86 65.27 1qgh h ILE 117 Cb 0.61 1.02 -0.01 0.00 -0.74 0.00 0.00 36.82 37.70 1qgh h ILE 117 CO 0.04 0.20 0.11 -0.33 0.00 0.00 0.00 178.15 178.18 1qgh h GLU 118 N 0.34 0.46 -0.58 2.37 4.39 -1.02 -1.65 114.58 118.88 1qgh h GLU 118 Ca 0.10 -0.09 -0.02 0.00 0.34 0.00 0.00 59.36 59.69 1qgh h GLU 118 Cb 0.21 -0.07 -0.03 0.00 -0.10 0.00 0.00 28.75 28.77 1qgh h GLU 118 CO -0.01 0.49 0.28 1.25 -1.16 0.00 0.00 179.01 179.86 1qgh h LEU 119 N 0.34 0.76 -1.10 1.33 6.46 -0.98 0.38 115.31 122.51 1qgh h LEU 119 Ca 0.10 -0.13 -0.07 0.00 -0.12 0.00 0.00 57.88 57.65 1qgh h LEU 119 Cb 0.21 -0.20 -0.02 0.00 -0.73 0.00 0.00 40.66 39.93 1qgh h LEU 119 CO -0.01 0.68 -0.15 0.00 -0.62 0.00 0.00 178.44 178.35 1qgh h THR 120 N 0.79 1.23 -0.07 1.05 1.03 -0.68 -0.46 112.91 115.80 1qgh h THR 120 Ca 0.20 -1.05 -0.03 0.00 -0.01 0.00 0.00 66.41 65.52 1qgh h THR 120 Cb 0.13 1.20 -0.00 0.00 -1.07 0.00 0.00 68.15 68.40 1qgh h THR 120 CO -0.02 0.34 -0.08 -0.78 -0.01 0.00 0.00 175.52 174.96 1qgh h ASP 121 N 0.42 0.20 -0.63 0.00 3.58 -0.64 0.39 116.42 119.75 1qgh h ASP 121 Ca 0.08 -0.50 0.05 0.00 0.42 0.00 0.00 57.03 57.08 1qgh h ASP 121 Cb 0.52 -0.06 -0.04 0.00 1.72 0.00 0.00 39.33 41.47 1qgh h ASP 121 CO 0.03 0.66 0.41 0.11 -2.88 0.00 0.00 179.24 177.57 1qgh h LYS 122 N -0.26 0.65 -0.04 0.28 1.57 0.22 -1.00 116.57 117.98 1qgh h LYS 122 Ca 0.01 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 1qgh h LYS 122 Cb 0.61 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.77 1qgh h LYS 122 CO 0.02 0.43 0.00 0.39 -0.57 0.00 0.00 179.45 179.72 1qgh n GLU 123 N -4.47 1.48 -1.34 3.15 1.02 -0.22 -4.94 120.64 115.31 1qgh n GLU 123 Ca 0.08 -0.70 -0.09 0.00 -0.02 0.00 0.00 57.16 56.43 1qgh n GLU 123 Cb 0.19 -1.45 -0.03 0.00 -0.02 0.00 0.00 31.44 30.13 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 1.10 0.96 3.37 0.62 0.00 -0.38 -4.93 105.19 105.92 1qgh n GLY 124 Ca 0.19 -0.63 -0.45 0.00 0.00 0.00 0.00 46.02 45.13 1qgh n GLY 124 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1qgh s ASP 125 N -2.88 7.08 0.21 1.61 -1.08 0.07 -4.82 116.67 116.86 1qgh s ASP 125 Ca 0.00 -3.13 -0.09 0.00 -0.52 0.00 0.00 52.55 48.82 1qgh s ASP 125 Cb 0.00 -2.26 0.27 0.00 -1.46 0.00 0.00 42.92 39.47 1qgh s ASP 125 CO 0.00 -0.51 1.79 0.44 0.52 0.00 0.00 175.17 177.41 1qgh h ASP 126 N 7.22 0.50 0.79 -0.34 3.32 -1.92 -1.03 116.42 124.96 1qgh h ASP 126 Ca 0.18 0.04 -0.04 0.00 0.02 0.00 0.00 57.03 57.24 1qgh h ASP 126 Cb 0.93 -0.05 0.01 0.00 0.22 0.00 0.00 39.33 40.44 1qgh h ASP 126 CO 1.00 0.31 -0.38 0.58 -1.72 0.00 0.00 179.24 179.03 1qgh h VAL 127 N 0.64 0.23 -0.65 -1.35 2.07 -1.96 -0.64 116.25 114.58 1qgh h VAL 127 Ca 0.31 -0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.88 1qgh h VAL 127 Cb 0.25 0.23 -0.04 0.00 -1.52 0.00 0.00 31.29 30.21 1qgh h VAL 127 CO -0.22 0.00 0.43 0.74 0.02 0.00 0.00 177.57 178.55 1qgh h THR 128 N -1.06 1.04 -0.24 2.57 2.02 -1.94 -0.64 112.91 114.66 1qgh h THR 128 Ca -0.11 -0.24 0.04 0.00 0.77 0.00 0.00 66.41 66.87 1qgh h THR 128 Cb 0.81 0.27 -0.03 0.00 -1.74 0.00 0.00 68.15 67.46 1qgh h THR 128 CO 0.18 0.13 0.03 -1.13 0.37 0.00 0.00 175.52 175.09 1qgh h ASN 129 N 0.70 -0.03 -0.40 4.18 -0.73 -0.81 -1.64 115.58 116.86 1qgh h ASN 129 Ca 0.27 0.04 -0.07 0.00 1.87 0.00 0.00 56.30 58.42 1qgh h ASN 129 Cb 0.19 0.07 -0.02 0.00 0.27 0.00 0.00 38.32 38.83 1qgh h ASN 129 CO -0.08 0.01 0.03 0.44 -0.37 0.00 0.00 177.43 177.46 1qgh h ASP 130 N 0.11 0.73 0.09 1.15 5.19 0.34 -1.66 116.42 122.38 1qgh h ASP 130 Ca 0.11 -0.16 0.01 0.00 -0.62 0.00 0.00 57.03 56.37 1qgh h ASP 130 Cb 0.13 -0.19 -0.01 0.00 0.18 0.00 0.00 39.33 39.43 1qgh h ASP 130 CO -0.17 0.79 -0.11 0.24 -3.12 0.00 0.00 179.24 176.87 1qgh h MET 131 N 0.73 -0.23 -0.67 3.56 2.86 -0.61 -1.33 114.93 119.23 1qgh h MET 131 Ca 0.15 0.02 -0.01 0.00 -2.06 0.00 0.00 59.70 57.79 1qgh h MET 131 Cb 0.41 0.05 -0.03 0.00 0.06 0.00 0.00 31.60 32.09 1qgh h MET 131 CO 0.01 -0.15 0.38 -0.07 1.06 0.00 0.00 176.91 178.14 1qgh h LEU 132 N -0.24 0.82 -0.34 1.22 4.07 -1.10 -0.52 115.31 119.22 1qgh h LEU 132 Ca 0.01 -0.05 -0.03 0.00 0.08 0.00 0.00 57.88 57.89 1qgh h LEU 132 Cb 0.24 -0.21 -0.01 0.00 1.08 0.00 0.00 40.66 41.76 1qgh h LEU 132 CO -0.05 0.65 0.11 0.40 -1.08 0.00 0.00 178.44 178.47 1qgh h ILE 133 N 0.93 1.21 -0.35 1.22 2.04 -0.73 0.10 117.51 121.94 1qgh h ILE 133 Ca 0.24 -0.67 -0.00 0.00 1.00 0.00 0.00 64.86 65.44 1qgh h ILE 133 Cb -0.00 1.00 -0.02 0.00 -0.74 0.00 0.00 36.82 37.06 1qgh h ILE 133 CO -0.04 0.23 0.22 0.00 0.00 0.00 0.00 178.15 178.55 1qgh h ALA 134 N 0.95 0.44 -0.84 1.87 0.00 -0.72 0.10 119.26 121.06 1qgh h ALA 134 Ca 0.11 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.98 1qgh h ALA 134 Cb 0.25 -0.14 -0.04 0.00 0.00 0.00 0.00 17.79 17.85 1qgh h ALA 134 CO -0.00 -0.07 0.54 0.74 0.00 0.00 0.00 179.25 180.45 1qgh h PHE 135 N 0.46 1.08 -0.55 0.00 0.04 -0.90 -2.18 116.94 114.89 1qgh h PHE 135 Ca 0.13 0.01 -0.04 0.00 2.80 0.00 0.00 57.97 60.87 1qgh h PHE 135 Cb -0.01 -0.36 -0.03 0.00 2.20 0.00 0.00 35.95 37.75 1qgh h PHE 135 CO -0.04 0.70 0.17 -0.22 -0.60 0.00 0.00 178.31 178.31 1qgh h LYS 136 N 1.15 0.82 -0.49 1.51 3.64 0.33 -1.97 116.57 121.56 1qgh h LYS 136 Ca 0.31 -0.15 0.06 0.00 -1.27 0.00 0.00 60.65 59.59 1qgh h LYS 136 Cb -0.10 -0.13 -0.05 0.00 -0.41 0.00 0.00 32.23 31.54 1qgh h LYS 136 CO -0.06 0.72 0.21 0.00 -2.27 0.00 0.00 179.45 178.04 1qgh h ALA 137 N 1.38 0.62 -0.41 5.00 0.00 -0.20 -0.16 119.26 125.49 1qgh h ALA 137 Ca 0.18 0.04 -0.05 0.00 0.00 0.00 0.00 54.91 55.09 1qgh h ALA 137 Cb 0.24 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 1qgh h ALA 137 CO -0.01 -0.17 0.06 1.03 0.00 0.00 0.00 179.25 180.16 1qgh h SER 138 N 0.41 0.66 -0.82 0.00 0.87 -1.21 -2.62 113.55 110.84 1qgh h SER 138 Ca 0.23 -0.27 -0.00 0.00 -1.23 0.00 0.00 61.79 60.52 1qgh h SER 138 Cb 0.20 -0.18 -0.04 0.00 -0.44 0.00 0.00 62.40 61.94 1qgh h SER 138 CO -0.20 0.76 0.50 0.40 -0.53 0.00 0.00 176.83 177.76 1qgh h ILE 139 N 0.54 1.23 -0.93 2.23 2.04 -0.93 0.19 117.51 121.87 1qgh h ILE 139 Ca 0.12 -0.49 0.04 0.00 1.00 0.00 0.00 64.86 65.54 1qgh h ILE 139 Cb 0.39 0.07 -0.06 0.00 -0.74 0.00 0.00 36.82 36.49 1qgh h ILE 139 CO 0.01 0.24 0.60 0.44 0.00 0.00 0.00 178.15 179.43 1qgh h ASP 140 N 1.12 0.98 -0.34 1.72 3.32 -0.90 0.37 116.42 122.68 1qgh h ASP 140 Ca 0.29 -0.00 -0.08 0.00 0.02 0.00 0.00 57.03 57.27 1qgh h ASP 140 Cb -0.05 -0.21 -0.01 0.00 0.22 0.00 0.00 39.33 39.27 1qgh h ASP 140 CO -0.06 0.66 -0.08 0.50 -1.72 0.00 0.00 179.24 178.54 1qgh h LYS 141 N 1.14 0.66 -0.65 3.56 3.64 -0.91 -0.93 116.57 123.08 1qgh h LYS 141 Ca 0.38 -0.25 0.01 0.00 -1.27 0.00 0.00 60.65 59.52 1qgh h LYS 141 Cb 0.06 -0.04 -0.04 0.00 -0.41 0.00 0.00 32.23 31.80 1qgh h LYS 141 CO -0.14 0.83 0.42 0.45 -2.27 0.00 0.00 179.45 178.75 1qgh h HIS 142 N 0.45 0.80 -0.74 1.91 3.86 -0.13 -0.97 115.15 120.32 1qgh h HIS 142 Ca 0.09 0.02 0.01 0.00 -1.16 0.00 0.00 60.37 59.32 1qgh h HIS 142 Cb 0.59 -0.27 -0.04 0.00 1.06 0.00 0.00 27.41 28.75 1qgh h HIS 142 CO 0.05 0.49 0.49 0.82 0.86 0.00 0.00 177.93 180.64 1qgh h ILE 143 N 0.85 1.19 -0.35 2.45 2.04 -0.00 0.21 117.51 123.91 1qgh h ILE 143 Ca 0.25 -0.36 -0.01 0.00 1.00 0.00 0.00 64.86 65.74 1qgh h ILE 143 Cb -0.06 0.11 -0.02 0.00 -0.74 0.00 0.00 36.82 36.11 1qgh h ILE 143 CO -0.07 0.19 0.19 -0.25 0.00 0.00 0.00 178.15 178.21 1qgh h TRP 144 N 1.01 0.48 -0.24 1.37 7.01 -0.08 -2.03 115.95 123.46 1qgh h TRP 144 Ca 0.27 -0.01 -0.02 0.00 2.11 0.00 0.00 58.89 61.24 1qgh h TRP 144 Cb -0.11 -0.15 -0.01 0.00 -2.10 0.00 0.00 29.16 26.79 1qgh h TRP 144 CO -0.02 0.38 0.06 0.52 -2.79 0.00 0.00 178.44 176.59 1qgh h MET 145 N 0.44 0.38 -0.08 2.65 2.86 -0.63 0.29 114.93 120.85 1qgh h MET 145 Ca 0.12 -0.09 -0.07 0.00 -2.06 0.00 0.00 59.70 57.60 1qgh h MET 145 Cb 0.06 -0.05 -0.01 0.00 0.06 0.00 0.00 31.60 31.65 1qgh h MET 145 CO -0.02 0.48 -0.28 0.74 1.06 0.00 0.00 176.91 178.89 1qgh h PHE 146 N 0.22 0.15 -0.42 -0.22 0.04 -0.62 -0.43 116.94 115.66 1qgh h PHE 146 Ca 0.08 -0.03 -0.09 0.00 2.80 0.00 0.00 57.97 60.73 1qgh h PHE 146 Cb 0.26 -0.04 -0.01 0.00 2.20 0.00 0.00 35.95 38.36 1qgh h PHE 146 CO 0.01 0.40 -0.11 0.87 -0.60 0.00 0.00 178.31 178.88 1qgh h LYS 147 N 0.12 0.81 -0.70 1.51 1.57 -1.09 -0.88 116.57 117.91 1qgh h LYS 147 Ca 0.02 -0.32 -0.03 0.00 -1.87 0.00 0.00 60.65 58.45 1qgh h LYS 147 Cb 0.56 -0.04 -0.03 0.00 0.08 0.00 0.00 32.23 32.79 1qgh h LYS 147 CO 0.04 0.94 0.30 0.00 -0.57 0.00 0.00 179.45 180.16 1qgh h ALA 148 N 0.85 1.21 -0.98 3.86 0.00 -0.49 0.10 119.26 123.81 1qgh h ALA 148 Ca 0.10 -0.16 0.04 0.00 0.00 0.00 0.00 54.91 54.89 1qgh h ALA 148 Cb 0.64 -0.28 -0.06 0.00 0.00 0.00 0.00 17.79 18.09 1qgh h ALA 148 CO 0.04 0.59 0.63 0.35 0.00 0.00 0.00 179.25 180.86 1qgh h PHE 149 N 1.01 1.19 -0.00 0.00 3.57 -0.64 -0.25 116.94 121.81 1qgh h PHE 149 Ca 0.24 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.77 1qgh h PHE 149 Cb 0.16 -0.39 0.00 0.00 2.79 0.00 0.00 35.95 38.51 1qgh h PHE 149 CO 0.01 0.67 0.00 1.28 -2.23 0.00 0.00 178.31 178.04 1qgh n LEU 150 N -4.48 0.01 0.00 0.59 4.77 -0.23 -4.90 117.00 112.77 1qgh n LEU 150 Ca 0.13 -0.01 0.00 0.00 -0.03 0.00 0.00 56.01 56.11 1qgh n LEU 150 Cb 0.12 -0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.21 1qgh n LEU 150 CO 0.34 0.00 0.00 0.61 -1.33 0.00 0.00 177.39 177.01 1qgh n GLY 151 N 0.98 0.59 3.83 -0.72 0.00 -0.10 -5.03 105.19 104.72 1qgh n GLY 151 Ca 0.23 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 46.03 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 -0.09 2.75 0.53 1.61 -0.14 0.18 -4.97 119.74 119.61 1qgh s LYS 152 Ca 0.00 -1.24 -0.15 0.00 -1.36 0.00 0.00 55.97 53.22 1qgh s LYS 152 Cb 0.00 -2.47 -0.07 0.00 -1.68 0.00 0.00 37.83 33.61 1qgh s LYS 152 CO 0.00 0.19 0.98 0.00 -0.76 0.00 0.00 175.35 175.76 1qgh s ALA 153 N -2.26 3.09 0.12 5.17 0.00 -1.26 -3.51 121.76 123.10 1qgh s ALA 153 Ca 0.38 0.09 -0.21 0.00 0.00 0.00 0.00 51.96 52.22 1qgh s ALA 153 Cb -0.06 -3.08 -0.06 0.00 0.00 0.00 0.00 23.12 19.92 1qgh s ALA 153 CO 0.26 -0.32 1.70 -1.35 0.00 0.00 0.00 175.76 176.05 1qgh h PRO 154 N 0.66 -0.05 -0.21 0.00 0.11 -1.87 -2.32 132.00 128.31 1qgh h PRO 154 Ca -0.46 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.65 1qgh h PRO 154 Cb 1.19 0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.31 1qgh h PRO 154 CO 0.62 -0.04 0.00 1.28 -0.21 0.00 0.00 178.00 179.65 1qgh n LEU 155 N -5.20 1.65 0.00 2.35 4.77 -1.26 -4.87 117.00 114.45 1qgh n LEU 155 Ca -0.04 -0.73 0.07 0.00 -0.03 0.00 0.00 56.01 55.28 1qgh n LEU 155 Cb 0.12 -0.14 0.40 0.00 -2.33 0.00 0.00 43.42 41.48 1qgh n LEU 155 CO 0.26 0.37 0.61 1.21 -1.33 0.00 0.00 177.39 178.51