#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2khq s ILE 2 N 0.00 0.02 0.41 2.02 2.07 -1.26 -5.05 121.20 119.40 2khq s ILE 2 Ca 0.00 -0.13 -0.25 0.00 -1.41 0.00 0.00 60.65 58.85 2khq s ILE 2 Cb 0.00 -0.86 -0.08 0.00 0.13 0.00 0.00 42.46 41.65 2khq s ILE 2 CO 0.00 -0.07 1.24 0.42 -1.91 0.00 0.00 174.94 174.62 2khq s THR 3 N -0.94 2.86 0.30 4.00 -4.23 -1.26 -0.33 115.64 116.04 2khq s THR 3 Ca -0.10 0.74 -0.00 0.00 -1.18 0.00 0.00 61.69 61.15 2khq s THR 3 Cb -0.02 -3.42 0.19 0.00 1.34 0.00 0.00 72.50 70.59 2khq s THR 3 CO 0.07 0.08 1.88 0.15 -0.54 0.00 0.00 174.62 176.26 2khq h PHE 4 N 2.58 0.83 -0.14 3.99 3.57 -1.42 -1.52 116.94 124.83 2khq h PHE 4 Ca -0.49 -0.05 0.00 0.00 3.53 0.00 0.00 57.97 60.96 2khq h PHE 4 Cb 1.24 -0.25 -0.01 0.00 2.79 0.00 0.00 35.95 39.72 2khq h PHE 4 CO 0.54 0.65 0.09 0.00 -2.23 0.00 0.00 178.31 177.36 2khq h ALA 5 N 1.43 0.18 -0.22 2.41 0.00 -1.82 -0.43 119.26 120.81 2khq h ALA 5 Ca 0.19 -0.02 -0.08 0.00 0.00 0.00 0.00 54.91 55.01 2khq h ALA 5 Cb 0.17 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.90 2khq h ALA 5 CO -0.02 -0.33 -0.18 0.22 0.00 0.00 0.00 179.25 178.95 2khq h ASP 6 N 0.18 0.53 -0.67 0.00 3.58 -1.83 -2.69 116.42 115.52 2khq h ASP 6 Ca 0.05 -0.46 0.03 0.00 0.42 0.00 0.00 57.03 57.07 2khq h ASP 6 Cb -0.01 -0.15 -0.04 0.00 1.72 0.00 0.00 39.33 40.85 2khq h ASP 6 CO -0.01 0.88 0.42 0.22 -2.88 0.00 0.00 179.24 177.86 2khq h TYR 7 N 0.19 0.78 -0.15 0.28 3.20 -1.21 0.35 116.97 120.41 2khq h TYR 7 Ca 0.04 0.02 0.01 0.00 3.14 0.00 0.00 58.73 61.94 2khq h TYR 7 Cb 0.71 -0.26 -0.02 0.00 1.54 0.00 0.00 36.73 38.71 2khq h TYR 7 CO 0.07 0.45 0.05 0.35 -1.64 0.00 0.00 178.16 177.44 2khq h PHE 8 N 0.82 0.10 -0.30 -3.82 3.57 -1.00 0.25 116.94 116.56 2khq h PHE 8 Ca 0.27 0.01 -0.04 0.00 3.53 0.00 0.00 57.97 61.73 2khq h PHE 8 Cb 0.02 -0.02 -0.01 0.00 2.79 0.00 0.00 35.95 38.72 2khq h PHE 8 CO -0.05 0.05 0.02 -0.92 -2.23 0.00 0.00 178.31 175.19 2khq h TYR 9 N 0.13 0.56 -0.62 0.41 5.03 -1.17 -1.92 116.97 119.39 2khq h TYR 9 Ca 0.06 -0.09 0.01 0.00 2.58 0.00 0.00 58.73 61.29 2khq h TYR 9 Cb 0.03 -0.15 -0.03 0.00 1.55 0.00 0.00 36.73 38.13 2khq h TYR 9 CO -0.11 0.63 0.41 0.37 -1.32 0.00 0.00 178.16 178.14 2khq h GLN 10 N 0.32 0.81 -0.31 1.82 4.15 -0.73 0.91 115.11 122.08 2khq h GLN 10 Ca 0.09 -0.05 0.04 0.00 0.77 0.00 0.00 58.65 59.50 2khq h GLN 10 Cb 0.39 -0.18 -0.04 0.00 0.21 0.00 0.00 27.48 27.86 2khq h GLN 10 CO 0.01 0.53 0.08 2.35 -1.93 0.00 0.00 178.83 179.88 2khq h TRP 11 N 0.83 0.14 -0.38 3.99 7.01 -0.31 0.34 115.95 127.57 2khq h TRP 11 Ca 0.23 0.02 -0.01 0.00 2.11 0.00 0.00 58.89 61.24 2khq h TRP 11 Cb -0.09 -0.02 -0.02 0.00 -2.10 0.00 0.00 29.16 26.93 2khq h TRP 11 CO -0.03 0.04 0.21 -0.92 -2.79 0.00 0.00 178.44 174.96 2khq h TYR 12 N 0.20 0.52 -0.83 2.65 3.20 -0.95 -2.55 116.97 119.21 2khq h TYR 12 Ca 0.14 -0.01 -0.02 0.00 3.14 0.00 0.00 58.73 61.99 2khq h TYR 12 Cb 0.14 -0.17 -0.04 0.00 1.54 0.00 0.00 36.73 38.20 2khq h TYR 12 CO -0.16 0.40 0.46 1.49 -1.64 0.00 0.00 178.16 178.71 2khq h GLU 13 N 0.49 1.16 0.00 1.82 4.81 -0.21 0.48 114.58 123.13 2khq h GLU 13 Ca 0.14 -0.13 -0.03 0.00 -0.13 0.00 0.00 59.36 59.20 2khq h GLU 13 Cb 0.05 -0.23 -0.00 0.00 0.63 0.00 0.00 28.75 29.20 2khq h GLU 13 CO -0.02 0.85 -0.17 0.28 -0.73 0.00 0.00 179.01 179.22 2khq h VAL 14 N 1.16 0.33 0.00 0.32 2.07 -0.86 -3.36 116.25 115.92 2khq h VAL 14 Ca 0.29 -1.18 0.00 0.00 0.82 0.00 0.00 66.70 66.63 2khq h VAL 14 Cb 0.02 1.92 0.00 0.00 -1.52 0.00 0.00 31.29 31.71 2khq h VAL 14 CO -0.05 0.16 0.00 0.59 0.02 0.00 0.00 177.57 178.30 2khq n ASN 15 N -3.21 0.00 0.05 0.57 3.02 -0.74 -4.85 115.26 110.11 2khq n ASN 15 Ca 0.02 0.00 0.13 0.00 -0.03 0.00 0.00 54.58 54.69 2khq n ASN 15 Cb 0.50 -0.16 0.32 0.00 -0.61 0.00 0.00 39.78 39.83 2khq n ASN 15 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 2khq n LYS 16 N -2.12 0.19 0.02 3.52 4.01 0.08 -4.41 118.16 119.46 2khq n LYS 16 Ca 0.00 0.09 -0.14 0.00 -0.51 0.00 0.00 58.31 57.76 2khq n LYS 16 Cb 0.00 -1.66 -0.08 0.00 -0.51 0.00 0.00 35.03 32.78 2khq n LYS 16 CO 0.00 0.00 0.00 1.25 -1.11 0.00 0.00 177.40 177.54 2khq h LEU 17 N 0.00 -1.47 -1.26 -0.35 5.85 -1.58 -1.32 115.31 115.18 2khq h LEU 17 Ca 0.00 0.18 0.00 0.00 0.84 0.00 0.00 57.88 58.90 2khq h LEU 17 Cb 0.66 0.58 0.00 0.00 0.37 0.00 0.00 40.66 42.27 2khq h LEU 17 CO 0.00 -0.47 0.00 -0.81 -0.34 0.00 0.00 178.44 176.82 2khq n PRO 18 N -5.45 1.54 0.00 5.25 -0.05 -1.26 -3.76 135.00 131.27 2khq n PRO 18 Ca -0.05 -0.46 0.00 0.00 -0.05 0.00 0.00 63.50 62.94 2khq n PRO 18 Cb 0.38 -1.55 0.00 0.00 -0.05 0.00 0.00 33.50 32.28 2khq n PRO 18 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 175.50 176.17 2khq n HIS 19 N 0.06 0.00 -2.94 0.54 8.25 -0.67 -5.07 115.22 115.40 2khq n HIS 19 Ca 0.04 0.00 -0.34 0.00 -0.26 0.00 0.00 57.72 57.16 2khq n HIS 19 Cb 0.35 0.03 -0.06 0.00 1.12 0.00 0.00 29.99 31.43 2khq n HIS 19 CO 0.00 0.00 0.00 0.14 0.64 0.00 0.00 176.34 177.12 2khq s VAL 20 N -1.86 4.45 0.89 1.59 -7.23 -0.59 -5.06 120.40 112.59 2khq s VAL 20 Ca 0.00 1.40 -0.13 0.00 -1.81 0.00 0.00 61.98 61.44 2khq s VAL 20 Cb 0.00 -3.75 0.13 0.00 0.56 0.00 0.00 36.38 33.32 2khq s VAL 20 CO 0.00 -0.08 1.18 -0.44 -0.31 0.00 0.00 175.10 175.45 2khq s SER 21 N -1.97 3.76 0.41 4.85 0.01 -1.26 -4.80 113.70 114.69 2khq s SER 21 Ca 0.54 0.78 0.09 0.00 1.31 0.00 0.00 55.95 58.68 2khq s SER 21 Cb -0.13 -1.24 0.89 0.00 0.21 0.00 0.00 66.02 65.75 2khq s SER 21 CO 0.18 -2.38 2.00 1.05 0.41 0.00 0.00 173.24 174.50 2khq h GLU 22 N -1.38 0.54 -0.45 12.44 9.09 -1.98 -0.36 114.58 132.48 2khq h GLU 22 Ca -0.48 -0.03 0.02 0.00 0.05 0.00 0.00 59.36 58.92 2khq h GLU 22 Cb 1.32 -0.12 -0.03 0.00 -1.65 0.00 0.00 28.75 28.27 2khq h GLU 22 CO 0.59 0.36 0.27 0.66 0.05 0.00 0.00 179.01 180.94 2khq h SER 23 N 0.55 0.44 0.04 3.06 4.64 -2.00 -1.23 113.55 119.05 2khq h SER 23 Ca 0.25 0.00 -0.13 0.00 -0.47 0.00 0.00 61.79 61.44 2khq h SER 23 Cb 0.27 -0.09 -0.01 0.00 -0.31 0.00 0.00 62.40 62.26 2khq h SER 23 CO -0.07 0.31 -0.44 0.74 -0.87 0.00 0.00 176.83 176.51 2khq h THR 24 N 0.54 1.31 -0.87 2.95 2.02 -1.56 -3.02 112.91 114.28 2khq h THR 24 Ca 0.18 -1.62 0.03 0.00 0.77 0.00 0.00 66.41 65.77 2khq h THR 24 Cb 0.00 1.63 -0.05 0.00 -1.74 0.00 0.00 68.15 68.00 2khq h THR 24 CO -0.08 0.50 0.56 0.11 0.37 0.00 0.00 175.52 176.99 2khq h LYS 25 N 0.40 1.07 -0.00 6.66 1.57 -0.53 -1.94 116.57 123.79 2khq h LYS 25 Ca 0.03 -0.06 -0.05 0.00 -1.87 0.00 0.00 60.65 58.69 2khq h LYS 25 Cb 0.93 -0.24 -0.01 0.00 0.08 0.00 0.00 32.23 32.99 2khq h LYS 25 CO 0.08 0.71 -0.25 0.00 -0.57 0.00 0.00 179.45 179.42 2khq h ARG 26 N 1.11 0.01 -0.30 3.15 2.47 -1.12 0.23 114.38 119.93 2khq h ARG 26 Ca 0.34 -0.00 -0.03 0.00 -1.26 0.00 0.00 59.98 59.03 2khq h ARG 26 Cb -0.02 -0.00 -0.01 0.00 -1.65 0.00 0.00 29.97 28.28 2khq h ARG 26 CO -0.11 0.26 0.06 0.45 0.56 0.00 0.00 179.97 181.19 2khq h HIS 27 N 0.01 0.51 -0.48 3.04 3.86 -1.34 0.17 115.15 120.91 2khq h HIS 27 Ca -0.00 -0.07 -0.10 0.00 -1.16 0.00 0.00 60.37 59.04 2khq h HIS 27 Cb 0.45 -0.14 -0.02 0.00 1.06 0.00 0.00 27.41 28.76 2khq h HIS 27 CO 0.00 0.56 -0.10 1.88 0.86 0.00 0.00 177.93 181.13 2khq h TYR 28 N 0.31 1.03 -0.44 2.45 0.05 -1.02 -0.98 116.97 118.38 2khq h TYR 28 Ca 0.09 -0.22 -0.09 0.00 0.05 0.00 0.00 58.73 58.57 2khq h TYR 28 Cb 0.31 -0.25 -0.02 0.00 1.01 0.00 0.00 36.73 37.78 2khq h TYR 28 CO 0.02 1.00 -0.09 0.93 -1.05 0.00 0.00 178.16 178.97 2khq h GLU 29 N 0.77 0.78 -0.36 4.88 5.08 -0.50 0.24 114.58 125.47 2khq h GLU 29 Ca 0.12 -0.25 -0.01 0.00 -1.00 0.00 0.00 59.36 58.22 2khq h GLU 29 Cb 0.65 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.82 2khq h GLU 29 CO 0.04 0.84 0.17 1.03 -1.00 0.00 0.00 179.01 180.09 2khq h SER 30 N 0.71 0.47 -0.46 1.42 0.87 -0.49 0.73 113.55 116.80 2khq h SER 30 Ca 0.12 -0.13 0.02 0.00 -1.23 0.00 0.00 61.79 60.57 2khq h SER 30 Cb 0.56 -0.12 -0.03 0.00 -0.44 0.00 0.00 62.40 62.37 2khq h SER 30 CO 0.03 0.48 0.28 0.00 -0.53 0.00 0.00 176.83 177.09 2khq h ALA 31 N 1.02 0.59 -0.60 6.23 0.00 -0.80 -2.53 119.26 123.16 2khq h ALA 31 Ca 0.12 -0.01 0.03 0.00 0.00 0.00 0.00 54.91 55.05 2khq h ALA 31 Cb 0.13 -0.14 -0.04 0.00 0.00 0.00 0.00 17.79 17.74 2khq h ALA 31 CO -0.01 -0.03 0.36 -0.92 0.00 0.00 0.00 179.25 178.65 2khq h TYR 32 N 0.56 0.67 -0.20 0.00 3.20 -0.18 -2.24 116.97 118.78 2khq h TYR 32 Ca 0.18 0.02 0.05 0.00 3.14 0.00 0.00 58.73 62.13 2khq h TYR 32 Cb 0.01 -0.22 -0.06 0.00 1.54 0.00 0.00 36.73 38.01 2khq h TYR 32 CO -0.07 0.38 -0.15 0.87 -1.64 0.00 0.00 178.16 177.55 2khq h LYS 33 N 0.71 -0.15 -0.29 1.82 1.57 -0.45 0.72 116.57 120.51 2khq h LYS 33 Ca 0.25 0.01 -0.09 0.00 -1.87 0.00 0.00 60.65 58.95 2khq h LYS 33 Cb 0.05 0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.37 2khq h LYS 33 CO -0.11 -0.10 -0.19 0.45 -0.57 0.00 0.00 179.45 178.93 2khq h HIS 34 N -0.15 0.59 -0.32 -1.35 3.86 -1.28 0.16 115.15 116.66 2khq h HIS 34 Ca 0.12 -0.11 -0.16 0.00 -1.16 0.00 0.00 60.37 59.06 2khq h HIS 34 Cb 0.33 -0.15 -0.00 0.00 1.06 0.00 0.00 27.41 28.65 2khq h HIS 34 CO -0.30 0.69 -0.43 0.82 0.86 0.00 0.00 177.93 179.57 2khq h ILE 35 N 0.48 1.28 0.00 2.45 2.04 -0.87 -1.05 117.51 121.85 2khq h ILE 35 Ca 0.08 -1.61 -0.01 0.00 1.00 0.00 0.00 64.86 64.32 2khq h ILE 35 Cb 0.60 1.53 -0.00 0.00 -0.74 0.00 0.00 36.82 38.22 2khq h ILE 35 CO 0.04 0.53 -0.06 0.50 0.00 0.00 0.00 178.15 179.16 2khq h LYS 36 N 0.65 0.00 0.06 2.37 3.64 0.11 0.53 116.57 123.93 2khq h LYS 36 Ca 0.04 0.00 -0.11 0.00 -1.27 0.00 0.00 60.65 59.31 2khq h LYS 36 Cb 1.03 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.85 2khq h LYS 36 CO 0.10 0.06 -0.51 0.22 -2.27 0.00 0.00 179.45 177.05 2khq h ASP 37 N 0.00 0.19 0.03 4.20 3.58 -0.39 -3.40 116.42 120.63 2khq h ASP 37 Ca -0.00 -0.93 -0.20 0.00 0.42 0.00 0.00 57.03 56.31 2khq h ASP 37 Cb 0.14 -0.06 -0.02 0.00 1.72 0.00 0.00 39.33 41.10 2khq h ASP 37 CO 0.01 1.23 -1.10 0.45 -2.88 0.00 0.00 179.24 176.95 2khq h HIS 38 N -0.72 0.10 -2.67 0.28 3.86 -0.91 -3.41 115.15 111.67 2khq h HIS 38 Ca -0.11 -0.08 -0.73 0.00 -1.16 0.00 0.00 60.37 58.30 2khq h HIS 38 Cb 1.31 -0.00 -0.33 0.00 1.06 0.00 0.00 27.41 29.45 2khq h HIS 38 CO 0.22 1.43 0.26 1.19 0.86 0.00 0.00 177.93 181.89 2khq n PHE 39 N -4.32 2.85 0.10 2.45 3.72 0.18 -4.80 117.46 117.64 2khq n PHE 39 Ca -0.27 -3.21 -0.18 0.00 -0.05 0.00 0.00 57.45 53.74 2khq n PHE 39 Cb 0.70 -1.00 -0.14 0.00 -0.94 0.00 0.00 39.48 38.10 2khq n PHE 39 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 2khq h ARG 40 N 5.01 0.32 0.00 -1.08 3.08 -1.77 -3.30 114.38 116.62 2khq h ARG 40 Ca 0.20 -0.54 0.00 0.00 0.07 0.00 0.00 59.98 59.71 2khq h ARG 40 Cb 0.64 0.20 0.00 0.00 0.08 0.00 0.00 29.97 30.89 2khq h ARG 40 CO 1.14 1.23 -0.27 0.72 -1.07 0.00 0.00 179.97 181.72 2khq n HIS 41 N -3.54 0.00 -2.96 3.04 8.25 -1.26 -4.90 115.22 113.84 2khq n HIS 41 Ca -0.13 -0.26 -0.42 0.00 -0.26 0.00 0.00 57.72 56.66 2khq n HIS 41 Cb 1.05 -0.06 -0.05 0.00 1.12 0.00 0.00 29.99 32.04 2khq n HIS 41 CO 0.00 0.00 0.00 0.21 0.64 0.00 0.00 176.34 177.19 2khq s LYS 42 N -0.71 4.05 0.82 -0.41 2.20 -1.26 -4.94 119.74 119.49 2khq s LYS 42 Ca 0.07 0.68 -0.12 0.00 -0.36 0.00 0.00 55.97 56.24 2khq s LYS 42 Cb 0.06 -3.69 0.09 0.00 -1.51 0.00 0.00 37.83 32.78 2khq s LYS 42 CO 0.01 -0.58 1.16 -0.51 -0.36 0.00 0.00 175.35 175.07 2khq s LEU 43 N 2.83 3.07 0.48 5.43 1.43 -1.26 -1.32 118.68 129.34 2khq s LEU 43 Ca 0.32 2.20 0.18 0.00 -1.03 0.00 0.00 54.13 55.81 2khq s LEU 43 Cb -0.15 -4.57 1.19 0.00 0.03 0.00 0.00 46.19 42.70 2khq s LEU 43 CO 0.10 -2.60 2.00 0.25 0.23 0.00 0.00 176.35 176.33 2khq h LEU 44 N -1.11 0.19 -0.06 1.79 5.85 -0.93 0.56 115.31 121.60 2khq h LEU 44 Ca -0.45 0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.28 2khq h LEU 44 Cb 1.27 -0.03 0.00 0.00 0.37 0.00 0.00 40.66 42.27 2khq h LEU 44 CO 0.46 0.11 -0.39 2.29 -0.34 0.00 0.00 178.44 180.58 2khq n LYS 45 N -4.45 0.11 -0.34 1.25 2.85 -1.26 -3.86 118.16 112.46 2khq n LYS 45 Ca 0.08 -0.06 0.11 0.00 -1.05 0.00 0.00 58.31 57.39 2khq n LYS 45 Cb 0.43 -1.50 0.29 0.00 -0.65 0.00 0.00 35.03 33.60 2khq n LYS 45 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 177.40 173.88 2khq n ASP 46 N -1.39 3.78 -4.55 -5.58 2.03 0.18 -4.84 116.55 106.17 2khq n ASP 46 Ca 0.07 -2.01 -0.39 0.00 0.52 0.00 0.00 54.79 52.98 2khq n ASP 46 Cb 0.33 -0.44 -0.03 0.00 -0.72 0.00 0.00 41.12 40.26 2khq n ASP 46 CO 0.00 0.00 0.00 -0.63 -1.92 0.00 0.00 177.20 174.65 2khq s ILE 47 N -1.02 3.68 0.10 5.18 -1.09 -1.16 -4.79 121.20 122.11 2khq s ILE 47 Ca 0.44 0.00 -0.31 0.00 -2.23 0.00 0.00 60.65 58.56 2khq s ILE 47 Cb 0.23 -4.70 -0.07 0.00 -1.58 0.00 0.00 42.46 36.34 2khq s ILE 47 CO 0.30 -1.63 1.34 -0.75 -1.23 0.00 0.00 174.94 172.97 2khq s LYS 48 N 5.89 4.35 0.54 2.79 2.20 -1.26 -4.75 119.74 129.50 2khq s LYS 48 Ca 0.47 1.99 0.25 0.00 -0.36 0.00 0.00 55.97 58.32 2khq s LYS 48 Cb -0.07 -3.28 1.53 0.00 -1.51 0.00 0.00 37.83 34.50 2khq s LYS 48 CO 0.08 -0.39 2.15 0.07 -0.36 0.00 0.00 175.35 176.91 2khq h ARG 49 N 6.82 0.00 -0.55 4.03 0.11 -1.93 0.15 114.38 123.01 2khq h ARG 49 Ca -0.42 0.00 -0.09 0.00 0.10 0.00 0.00 59.98 59.57 2khq h ARG 49 Cb 1.21 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 32.27 2khq h ARG 49 CO 0.85 0.06 -0.01 1.15 0.10 0.00 0.00 179.97 182.12 2khq h THR 50 N 0.00 1.26 -0.12 0.08 2.02 -1.87 -0.35 112.91 113.93 2khq h THR 50 Ca -0.00 -1.10 -0.14 0.00 0.77 0.00 0.00 66.41 65.93 2khq h THR 50 Cb 0.14 0.84 -0.01 0.00 -1.74 0.00 0.00 68.15 67.38 2khq h THR 50 CO 0.01 0.40 -0.55 -0.33 0.37 0.00 0.00 175.52 175.42 2khq h GLU 51 N 0.87 0.34 -0.45 6.66 5.08 -1.14 -1.29 114.58 124.66 2khq h GLU 51 Ca 0.16 -0.21 -0.11 0.00 -1.00 0.00 0.00 59.36 58.19 2khq h GLU 51 Cb 0.52 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.78 2khq h GLU 51 CO 0.03 0.80 -0.15 -0.92 -1.00 0.00 0.00 179.01 177.77 2khq h TYR 52 N 0.27 1.01 -0.83 4.33 3.20 -0.93 0.11 116.97 124.13 2khq h TYR 52 Ca 0.00 -0.23 -0.03 0.00 3.14 0.00 0.00 58.73 61.61 2khq h TYR 52 Cb 1.05 -0.24 -0.04 0.00 1.54 0.00 0.00 36.73 39.04 2khq h TYR 52 CO 0.03 1.01 0.39 0.37 -1.64 0.00 0.00 178.16 178.32 2khq h GLN 53 N 0.73 1.20 -0.28 1.82 5.75 -0.92 -0.43 115.11 122.99 2khq h GLN 53 Ca 0.11 -0.18 0.04 0.00 -0.15 0.00 0.00 58.65 58.46 2khq h GLN 53 Cb 0.71 -0.21 -0.04 0.00 1.07 0.00 0.00 27.48 29.01 2khq h GLN 53 CO 0.05 0.93 0.05 0.87 -2.65 0.00 0.00 178.83 178.09 2khq h LYS 54 N 1.19 0.15 -0.50 1.69 1.57 -0.89 -0.26 116.57 119.52 2khq h LYS 54 Ca 0.29 -0.01 0.06 0.00 -1.87 0.00 0.00 60.65 59.11 2khq h LYS 54 Cb 0.13 -0.03 -0.05 0.00 0.08 0.00 0.00 32.23 32.36 2khq h LYS 54 CO -0.03 0.10 0.20 0.35 -0.57 0.00 0.00 179.45 179.50 2khq h PHE 55 N 0.16 0.37 -0.63 -1.35 3.57 -0.39 -1.70 116.94 116.95 2khq h PHE 55 Ca 0.13 0.02 -0.07 0.00 3.53 0.00 0.00 57.97 61.58 2khq h PHE 55 Cb 0.13 -0.09 -0.03 0.00 2.79 0.00 0.00 35.95 38.76 2khq h PHE 55 CO -0.17 0.15 0.12 -0.07 -2.23 0.00 0.00 178.31 176.11 2khq h LEU 56 N 0.40 0.99 -0.54 0.59 3.38 -0.75 -1.01 115.31 118.38 2khq h LEU 56 Ca 0.23 -0.25 -0.01 0.00 0.09 0.00 0.00 57.88 57.94 2khq h LEU 56 Cb 0.21 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 40.67 2khq h LEU 56 CO -0.21 0.99 0.31 0.78 0.09 0.00 0.00 178.44 180.40 2khq h ASN 57 N 0.95 0.65 0.24 -0.43 2.35 -0.50 0.28 115.58 119.12 2khq h ASN 57 Ca 0.19 -0.07 -0.15 0.00 -0.55 0.00 0.00 56.30 55.72 2khq h ASN 57 Cb 0.41 -0.17 -0.01 0.00 0.05 0.00 0.00 38.32 38.60 2khq h ASN 57 CO 0.01 0.53 -0.60 -0.33 -1.65 0.00 0.00 177.43 175.39 2khq h GLU 58 N 0.72 0.36 -0.28 0.81 4.39 -1.23 -2.82 114.58 116.53 2khq h GLU 58 Ca 0.19 -0.25 -0.16 0.00 0.34 0.00 0.00 59.36 59.48 2khq h GLU 58 Cb 0.01 0.04 -0.00 0.00 -0.10 0.00 0.00 28.75 28.69 2khq h GLU 58 CO -0.03 0.85 -0.48 -0.92 -1.16 0.00 0.00 179.01 177.26 2khq h TYR 59 N 0.27 0.93 0.00 4.33 5.03 -0.73 -2.84 116.97 123.96 2khq h TYR 59 Ca -0.00 -0.31 0.00 0.00 2.58 0.00 0.00 58.73 61.00 2khq h TYR 59 Cb 1.12 -0.18 0.00 0.00 1.55 0.00 0.00 36.73 39.22 2khq h TYR 59 CO 0.03 1.09 0.00 0.41 -1.32 0.00 0.00 178.16 178.37 2khq n GLY 60 N 0.22 -1.09 0.04 1.82 0.00 0.94 -1.37 105.19 105.74 2khq n GLY 60 Ca -0.03 -0.12 0.12 0.00 0.00 0.00 0.00 46.02 45.99 2khq n GLY 60 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2khq n LEU 61 N -1.27 0.64 0.00 0.99 4.77 -1.07 -0.88 117.00 120.17 2khq n LEU 61 Ca 0.12 0.09 0.00 0.00 -0.03 0.00 0.00 56.01 56.19 2khq n LEU 61 Cb 0.19 -0.15 0.00 0.00 -2.33 0.00 0.00 43.42 41.13 2khq n LEU 61 CO 0.19 0.01 0.19 0.35 -1.33 0.00 0.00 177.39 176.81 2khq n THR 62 N -1.96 0.00 -4.00 -5.08 -2.24 -0.75 -4.84 114.28 95.42 2khq n THR 62 Ca 0.03 -0.48 -0.09 0.00 -2.27 0.00 0.00 64.05 61.23 2khq n THR 62 Cb 0.42 1.03 -0.08 0.00 -2.10 0.00 0.00 70.33 69.60 2khq n THR 62 CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 2khq s HIS 63 N -0.19 0.48 0.87 4.78 3.76 -0.47 -5.09 115.29 119.43 2khq s HIS 63 Ca 0.00 -0.86 -0.11 0.00 -0.15 0.00 0.00 55.06 53.93 2khq s HIS 63 Cb 0.00 -0.17 0.16 0.00 1.11 0.00 0.00 32.58 33.68 2khq s HIS 63 CO 0.00 -0.63 1.21 -1.12 -0.85 0.00 0.00 174.74 173.35 2khq s SER 64 N -2.97 3.65 0.21 1.40 0.01 -1.26 -4.63 113.70 110.10 2khq s SER 64 Ca 0.17 0.19 -0.10 0.00 1.31 0.00 0.00 55.95 57.51 2khq s SER 64 Cb 0.05 -0.39 0.17 0.00 0.21 0.00 0.00 66.02 66.05 2khq s SER 64 CO -0.01 -2.38 1.89 0.22 0.41 0.00 0.00 173.24 173.36 2khq h TYR 65 N -1.26 0.97 -0.62 2.43 3.20 -1.95 -2.54 116.97 117.21 2khq h TYR 65 Ca -0.43 0.02 -0.00 0.00 3.14 0.00 0.00 58.73 61.46 2khq h TYR 65 Cb 1.26 -0.33 -0.03 0.00 1.54 0.00 0.00 36.73 39.17 2khq h TYR 65 CO -0.69 0.61 0.37 0.93 -1.64 0.00 0.00 178.16 177.74 2khq h GLU 66 N 1.05 0.85 -0.39 1.82 5.08 -1.98 0.13 114.58 121.14 2khq h GLU 66 Ca 0.29 -0.08 -0.01 0.00 -1.00 0.00 0.00 59.36 58.55 2khq h GLU 66 Cb -0.12 -0.18 -0.02 0.00 0.50 0.00 0.00 28.75 28.94 2khq h GLU 66 CO -0.06 0.61 0.20 1.15 -1.00 0.00 0.00 179.01 179.90 2khq h THR 67 N 0.84 1.16 -0.06 1.13 2.02 -1.83 0.23 112.91 116.41 2khq h THR 67 Ca 0.22 -0.45 -0.19 0.00 0.77 0.00 0.00 66.41 66.76 2khq h THR 67 Cb -0.02 0.75 -0.01 0.00 -1.74 0.00 0.00 68.15 67.14 2khq h THR 67 CO -0.04 0.17 -0.76 -0.29 0.37 0.00 0.00 175.52 174.97 2khq h ILE 68 N 0.49 1.40 0.01 3.11 2.10 -1.37 -1.49 117.51 121.76 2khq h ILE 68 Ca 0.13 -2.23 -0.00 0.00 1.08 0.00 0.00 64.86 63.84 2khq h ILE 68 Cb 0.10 2.19 0.00 0.00 -1.09 0.00 0.00 36.82 38.02 2khq h ILE 68 CO -0.02 0.67 -0.00 -0.09 -1.08 0.00 0.00 178.15 177.62 2khq h ARG 69 N 0.24 -0.01 -0.53 2.19 2.43 -0.31 -0.87 114.38 117.52 2khq h ARG 69 Ca -0.04 0.00 -0.05 0.00 -0.81 0.00 0.00 59.98 59.08 2khq h ARG 69 Cb 1.35 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.88 2khq h ARG 69 CO 0.13 0.08 0.13 0.87 -1.51 0.00 0.00 179.97 179.67 2khq h LYS 70 N -0.10 0.85 0.11 0.20 1.57 -0.59 -1.91 116.57 116.70 2khq h LYS 70 Ca -0.00 -0.20 0.02 0.00 -1.87 0.00 0.00 60.65 58.60 2khq h LYS 70 Cb 0.10 -0.11 -0.05 0.00 0.08 0.00 0.00 32.23 32.25 2khq h LYS 70 CO 0.00 0.80 -0.41 1.25 -0.57 0.00 0.00 179.45 180.53 2khq h LEU 71 N 0.74 -1.21 -0.99 2.94 5.85 -1.08 -1.10 115.31 120.46 2khq h LEU 71 Ca 0.17 0.14 0.06 0.00 0.84 0.00 0.00 57.88 59.08 2khq h LEU 71 Cb 0.34 0.46 -0.06 0.00 0.37 0.00 0.00 40.66 41.76 2khq h LEU 71 CO 0.00 -0.48 0.64 -1.13 -0.34 0.00 0.00 178.44 177.13 2khq h ASN 72 N -0.64 1.04 -0.57 1.25 -1.24 -1.10 -1.84 115.58 112.48 2khq h ASN 72 Ca 0.03 0.00 -0.01 0.00 0.71 0.00 0.00 56.30 57.03 2khq h ASN 72 Cb 0.67 -0.22 -0.03 0.00 0.73 0.00 0.00 38.32 39.47 2khq h ASN 72 CO -0.25 0.68 0.32 0.28 -1.29 0.00 0.00 177.43 177.17 2khq h SER 73 N 1.19 0.72 -0.28 1.15 0.02 -0.74 0.23 113.55 115.84 2khq h SER 73 Ca 0.42 -0.09 -0.02 0.00 -0.84 0.00 0.00 61.79 61.25 2khq h SER 73 Cb 0.11 -0.18 -0.01 0.00 0.14 0.00 0.00 62.40 62.46 2khq h SER 73 CO -0.16 0.60 0.09 1.88 -1.14 0.00 0.00 176.83 178.10 2khq h TYR 74 N 0.77 0.45 -0.67 3.45 0.05 -0.72 -2.09 116.97 118.22 2khq h TYR 74 Ca 0.20 -0.04 -0.08 0.00 0.05 0.00 0.00 58.73 58.86 2khq h TYR 74 Cb 0.04 -0.13 -0.03 0.00 1.01 0.00 0.00 36.73 37.62 2khq h TYR 74 CO -0.01 0.48 0.12 0.82 -1.05 0.00 0.00 178.16 178.52 2khq h ILE 75 N 0.30 1.26 -0.22 -2.88 2.04 -1.03 -1.26 117.51 115.73 2khq h ILE 75 Ca 0.09 -1.02 -0.00 0.00 1.00 0.00 0.00 64.86 64.93 2khq h ILE 75 Cb 0.24 0.63 -0.01 0.00 -0.74 0.00 0.00 36.82 36.93 2khq h ILE 75 CO -0.00 0.39 0.13 0.03 0.00 0.00 0.00 178.15 178.69 2khq h ARG 76 N 1.03 0.29 -0.78 2.37 3.08 -0.44 -0.71 114.38 119.22 2khq h ARG 76 Ca 0.21 -0.03 0.01 0.00 0.07 0.00 0.00 59.98 60.23 2khq h ARG 76 Cb 0.43 -0.06 -0.04 0.00 0.08 0.00 0.00 29.97 30.38 2khq h ARG 76 CO 0.01 0.25 0.51 -0.91 -1.07 0.00 0.00 179.97 178.76 2khq h ASN 77 N 0.26 0.90 0.15 7.04 4.21 -1.12 0.26 115.58 127.28 2khq h ASN 77 Ca 0.08 -0.03 -0.01 0.00 1.21 0.00 0.00 56.30 57.55 2khq h ASN 77 Cb 0.03 -0.23 0.00 0.00 -1.12 0.00 0.00 38.32 37.01 2khq h ASN 77 CO -0.01 0.66 -0.07 0.00 -1.29 0.00 0.00 177.43 176.71 2khq h ALA 78 N 1.50 -0.20 -0.52 -0.83 0.00 -0.82 -0.92 119.26 117.46 2khq h ALA 78 Ca 0.28 -0.13 -0.04 0.00 0.00 0.00 0.00 54.91 55.03 2khq h ALA 78 Cb -0.11 0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.74 2khq h ALA 78 CO -0.06 -0.51 0.18 0.74 0.00 0.00 0.00 179.25 179.60 2khq h PHE 79 N -0.41 0.82 -0.40 0.00 0.04 -0.85 -1.97 116.94 114.17 2khq h PHE 79 Ca -0.02 -0.07 -0.01 0.00 2.80 0.00 0.00 57.97 60.66 2khq h PHE 79 Cb 0.32 -0.24 -0.02 0.00 2.20 0.00 0.00 35.95 38.21 2khq h PHE 79 CO -0.00 0.69 0.20 0.22 -0.60 0.00 0.00 178.31 178.82 2khq h ASP 80 N 0.71 0.49 0.29 2.17 3.58 -0.45 0.16 116.42 123.37 2khq h ASP 80 Ca 0.17 -0.04 -0.19 0.00 0.42 0.00 0.00 57.03 57.40 2khq h ASP 80 Cb 0.24 -0.12 -0.00 0.00 1.72 0.00 0.00 39.33 41.16 2khq h ASP 80 CO -0.01 0.41 -0.75 -0.78 -2.88 0.00 0.00 179.24 175.23 2khq h ASP 81 N 0.55 0.46 -0.74 2.28 3.58 -0.84 -0.48 116.42 121.23 2khq h ASP 81 Ca 0.14 -0.31 -0.02 0.00 0.42 0.00 0.00 57.03 57.26 2khq h ASP 81 Cb 0.05 -0.14 -0.04 0.00 1.72 0.00 0.00 39.33 40.93 2khq h ASP 81 CO -0.02 1.05 0.40 0.00 -2.88 0.00 0.00 179.24 177.79 2khq h ALA 82 N 0.93 1.28 -0.18 -0.78 0.00 -0.58 -1.87 119.26 118.06 2khq h ALA 82 Ca -0.03 -0.12 -0.07 0.00 0.00 0.00 0.00 54.91 54.69 2khq h ALA 82 Cb 1.33 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 18.80 2khq h ALA 82 CO 0.13 0.58 -0.18 0.82 0.00 0.00 0.00 179.25 180.59 2khq h ILE 83 N 1.06 1.22 -0.07 0.00 2.04 -0.49 0.41 117.51 121.67 2khq h ILE 83 Ca 0.27 -0.98 0.03 0.00 1.00 0.00 0.00 64.86 65.18 2khq h ILE 83 Cb 0.05 1.28 -0.04 0.00 -0.74 0.00 0.00 36.82 37.37 2khq h ILE 83 CO -0.04 0.31 -0.16 0.45 0.00 0.00 0.00 178.15 178.70 2khq h HIS 84 N 0.28 -0.41 0.00 1.37 3.86 -0.23 -2.73 115.15 117.28 2khq h HIS 84 Ca 0.05 0.02 -0.18 0.00 -1.16 0.00 0.00 60.37 59.10 2khq h HIS 84 Cb 0.48 0.19 -0.03 0.00 1.06 0.00 0.00 27.41 29.12 2khq h HIS 84 CO 0.01 -0.23 -1.12 1.49 0.86 0.00 0.00 177.93 178.94 2khq h GLU 85 N -0.23 0.00 0.00 2.45 4.57 -1.53 -3.48 114.58 116.36 2khq h GLU 85 Ca 0.08 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.26 2khq h GLU 85 Cb 0.33 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.92 2khq h GLU 85 CO -0.21 0.56 0.00 0.41 -1.18 0.00 0.00 179.01 178.59 2khq n GLY 86 N 1.37 0.70 0.00 1.92 0.00 -0.34 -5.09 105.19 103.74 2khq n GLY 86 Ca -0.05 -0.40 0.00 0.00 0.00 0.00 0.00 46.02 45.56 2khq n GLY 86 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 2khq n TYR 87 N 0.00 0.00 -2.47 1.61 4.19 0.13 -4.99 117.16 115.62 2khq n TYR 87 Ca 0.00 0.00 -0.24 0.00 3.31 0.00 0.00 57.90 60.97 2khq n TYR 87 Cb 0.00 -0.25 0.11 0.00 0.49 0.00 0.00 39.34 39.70 2khq n TYR 87 CO 0.00 0.00 0.00 0.14 0.91 0.00 0.00 176.86 177.91 2khq s VAL 88 N -0.99 2.15 0.02 2.97 -7.23 -1.26 -5.03 120.40 111.03 2khq s VAL 88 Ca 0.00 -0.49 -0.28 0.00 -1.81 0.00 0.00 61.98 59.40 2khq s VAL 88 Cb 0.00 -2.65 -0.16 0.00 0.56 0.00 0.00 36.38 34.13 2khq s VAL 88 CO 0.00 0.00 1.25 0.40 -0.31 0.00 0.00 175.10 176.44 2khq h ILE 89 N -0.67 0.24 -1.65 -0.62 2.04 -1.94 -3.46 117.51 111.45 2khq h ILE 89 Ca -0.38 -0.31 0.00 0.00 1.00 0.00 0.00 64.86 65.17 2khq h ILE 89 Cb 1.27 0.32 0.00 0.00 -0.74 0.00 0.00 36.82 37.67 2khq h ILE 89 CO 0.41 0.03 0.00 0.29 0.00 0.00 0.00 178.15 178.88 2khq n LYS 90 N -5.36 0.00 -3.06 2.37 4.76 -1.26 -5.08 118.16 110.53 2khq n LYS 90 Ca -0.12 0.00 -0.42 0.00 -2.87 0.00 0.00 58.31 54.90 2khq n LYS 90 Cb 0.35 0.00 -0.06 0.00 -1.84 0.00 0.00 35.03 33.48 2khq n LYS 90 CO 0.00 0.00 0.00 1.21 -1.37 0.00 0.00 177.40 177.24 2khq s ASN 91 N -0.50 6.45 0.00 4.39 3.84 -1.26 -4.92 114.94 122.93 2khq s ASN 91 Ca 0.00 0.13 0.05 0.00 0.21 0.00 0.00 52.86 53.25 2khq s ASN 91 Cb 0.00 -2.35 0.30 0.00 -0.55 0.00 0.00 41.25 38.65 2khq s ASN 91 CO 0.00 -0.67 0.89 -2.65 -2.79 0.00 0.00 177.10 171.87 2khq n PRO 92 N 6.21 0.65 -0.43 0.43 -0.02 -1.26 -3.02 135.00 137.56 2khq n PRO 92 Ca 0.00 0.00 0.05 0.00 -2.02 0.00 0.00 63.50 61.53 2khq n PRO 92 Cb 0.48 -1.12 0.23 0.00 -0.02 0.00 0.00 33.50 33.07 2khq n PRO 92 CO 0.00 0.00 0.00 0.25 1.98 0.00 0.00 175.50 177.73 2khq n THR 93 N -0.62 1.28 0.10 3.45 -2.24 -1.26 -4.13 114.28 110.86 2khq n THR 93 Ca 0.04 -0.75 -0.13 0.00 -2.27 0.00 0.00 64.05 60.94 2khq n THR 93 Cb 0.02 -0.13 -0.06 0.00 -2.10 0.00 0.00 70.33 68.05 2khq n THR 93 CO 0.00 0.00 0.00 0.22 -0.57 0.00 0.00 175.07 174.72 2khq h TYR 94 N 2.47 -0.26 -3.55 4.78 5.03 -1.93 -3.30 116.97 120.21 2khq h TYR 94 Ca 0.00 0.00 -0.78 0.00 2.58 0.00 0.00 58.73 60.53 2khq h TYR 94 Cb 1.11 0.10 -0.29 0.00 1.55 0.00 0.00 36.73 39.20 2khq h TYR 94 CO 0.53 -0.16 0.31 0.21 -1.32 0.00 0.00 178.16 177.74 2khq s LYS 95 N -6.15 3.96 -0.23 1.82 2.47 -1.26 -4.95 119.74 115.40 2khq s LYS 95 Ca -0.14 -3.14 -0.04 0.00 -1.56 0.00 0.00 55.97 51.08 2khq s LYS 95 Cb 0.07 -4.43 0.12 0.00 -1.46 0.00 0.00 37.83 32.13 2khq s LYS 95 CO 0.66 -1.25 0.41 0.00 0.16 0.00 0.00 175.35 175.33 2khq s ALA 96 N -1.12 -1.21 0.16 3.13 0.00 -1.24 -4.02 121.76 117.46 2khq s ALA 96 Ca 0.29 1.21 0.11 0.00 0.00 0.00 0.00 51.96 53.57 2khq s ALA 96 Cb -0.10 -1.58 -0.04 0.00 0.00 0.00 0.00 23.12 21.40 2khq s ALA 96 CO -0.09 -1.07 -0.22 -1.83 0.00 0.00 0.00 175.76 172.55 2khq s GLU 97 N 2.60 1.59 -1.29 0.00 -1.05 -1.26 -5.05 118.70 114.24 2khq s GLU 97 Ca 0.08 -1.40 -0.10 0.00 -0.15 0.00 0.00 54.97 53.40 2khq s GLU 97 Cb -0.14 -1.94 0.16 0.00 -0.44 0.00 0.00 34.13 31.77 2khq s GLU 97 CO -0.15 0.43 1.88 1.28 0.95 0.00 0.00 175.26 179.65 2khq n LEU 98 N 0.48 6.61 -3.63 1.83 4.77 -1.26 -4.82 117.00 120.96 2khq n LEU 98 Ca -0.14 -4.61 -0.41 0.00 -0.03 0.00 0.00 56.01 50.82 2khq n LEU 98 Cb 0.55 -1.49 -0.00 0.00 -2.33 0.00 0.00 43.42 40.14 2khq n LEU 98 CO 0.28 1.33 2.49 1.57 -1.33 0.00 0.00 177.39 181.73 2khq n HIS 99 N 4.07 2.87 -1.88 -1.77 -0.00 -1.26 -4.92 115.22 112.33 2khq n HIS 99 Ca 0.40 -2.89 -0.39 0.00 0.46 0.00 0.00 57.72 55.30 2khq n HIS 99 Cb 0.37 -2.14 -0.03 0.00 -0.12 0.00 0.00 29.99 28.07 2khq n HIS 99 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 2khq s ALA 100 N 0.87 2.19 -1.77 1.57 0.00 -1.26 -4.64 121.76 118.72 2khq s ALA 100 Ca 0.50 -0.21 0.10 0.00 0.00 0.00 0.00 51.96 52.36 2khq s ALA 100 Cb 0.14 -4.25 0.33 0.00 0.00 0.00 0.00 23.12 19.35 2khq s ALA 100 CO -0.05 -3.74 1.24 0.43 0.00 0.00 0.00 175.76 173.64 2khq n SER 101 N 13.07 2.17 0.01 0.00 7.64 -0.06 -3.36 113.62 133.09 2khq n SER 101 Ca 0.26 -2.08 0.11 0.00 1.01 0.00 0.00 58.87 58.17 2khq n SER 101 Cb 0.51 -0.30 -0.07 0.00 -1.01 0.00 0.00 64.21 63.34 2khq n SER 101 CO 0.00 0.00 0.00 0.52 -3.01 0.00 0.00 175.04 172.55 2khq n VAL 102 N 0.51 0.09 -3.96 0.44 0.31 -1.23 -4.75 118.33 109.74 2khq n VAL 102 Ca 0.12 -0.26 -0.31 0.00 -0.01 0.00 0.00 64.34 63.89 2khq n VAL 102 Cb 0.37 0.35 -0.14 0.00 -0.91 0.00 0.00 33.84 33.51 2khq n VAL 102 CO 0.00 0.00 0.00 -0.76 -1.32 0.00 0.00 176.83 174.75 2khq s LEU 103 N -3.87 4.49 -0.34 7.52 1.02 -1.22 -4.99 118.68 121.29 2khq s LEU 103 Ca 0.02 -2.74 0.01 0.00 0.02 0.00 0.00 54.13 51.44 2khq s LEU 103 Cb 0.15 -1.64 0.14 0.00 0.02 0.00 0.00 46.19 44.86 2khq s LEU 103 CO 0.85 -0.28 0.32 -1.61 0.02 0.00 0.00 176.35 175.65 2khq s GLU 104 N 0.10 0.50 -0.01 1.70 0.41 -1.26 -4.97 118.70 115.16 2khq s GLU 104 Ca 0.15 -0.64 0.00 0.00 -0.41 0.00 0.00 54.97 54.07 2khq s GLU 104 Cb -0.24 -0.78 -0.01 0.00 -1.78 0.00 0.00 34.13 31.33 2khq s GLU 104 CO -0.03 -1.13 -0.01 1.58 -0.49 0.00 0.00 175.26 175.18 2khq n HIS 105 N 4.64 0.00 -3.69 1.61 -0.00 -1.26 -5.04 115.22 111.48 2khq n HIS 105 Ca 0.06 0.00 -0.10 0.00 0.46 0.00 0.00 57.72 58.13 2khq n HIS 105 Cb 0.45 -0.06 -0.10 0.00 -0.12 0.00 0.00 29.99 30.16 2khq n HIS 105 CO 0.00 0.00 0.00 -3.38 0.46 0.00 0.00 176.34 173.42 2khq s HIS 106 N -2.03 -0.68 -0.08 1.57 0.00 -1.26 -5.15 115.29 107.66 2khq s HIS 106 Ca -0.02 1.46 0.01 0.00 -3.00 0.00 0.00 55.06 53.50 2khq s HIS 106 Cb 0.01 0.32 0.02 0.00 -4.00 0.00 0.00 32.58 28.92 2khq s HIS 106 CO 0.03 -0.36 -0.09 -3.38 -1.00 0.00 0.00 174.74 169.95 2khq s HIS 107 N 1.19 1.34 0.08 0.38 -0.00 -1.26 -5.14 115.29 111.88 2khq s HIS 107 Ca -0.07 -0.57 0.09 0.00 -0.00 0.00 0.00 55.06 54.50 2khq s HIS 107 Cb -0.07 -1.08 -0.03 0.00 -0.00 0.00 0.00 32.58 31.40 2khq s HIS 107 CO -0.11 -0.37 -0.23 -3.38 -0.00 0.00 0.00 174.74 170.65 2khq s HIS 108 N 1.23 1.96 -0.06 0.38 -3.43 -1.26 -5.14 115.29 108.97 2khq s HIS 108 Ca -0.04 -0.40 0.02 0.00 -0.80 0.00 0.00 55.06 53.84 2khq s HIS 108 Cb -0.14 -1.12 0.01 0.00 -1.43 0.00 0.00 32.58 29.91 2khq s HIS 108 CO -0.03 0.18 -0.11 -1.58 -2.00 0.00 0.00 174.74 171.21 2khq s HIS 109 N -0.97 1.28 -2.42 0.38 2.46 -1.26 -5.32 115.29 109.44 2khq s HIS 109 Ca 0.09 -0.44 0.29 0.00 0.47 0.00 0.00 55.06 55.47 2khq s HIS 109 Cb -0.10 -0.95 1.18 0.00 -0.13 0.00 0.00 32.58 32.58 2khq s HIS 109 CO 0.03 -0.23 1.82 0.72 -2.47 0.00 0.00 174.74 174.61