#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 4.68 0.69 1.12 2.07 -1.26 -4.98 121.20 123.52 2khq s ILE 2 Ca 0.00 1.02 -0.11 0.00 -1.41 0.00 0.00 60.65 60.15 2khq s ILE 2 Cb 0.00 -3.73 0.00 0.00 0.13 0.00 0.00 42.46 38.86 2khq s ILE 2 CO 0.00 0.04 1.06 0.42 -1.91 0.00 0.00 174.94 174.55 2khq s THR 3 N -1.71 4.04 0.22 4.00 -4.23 -1.26 -2.59 115.64 114.11 2khq s THR 3 Ca 0.47 0.66 -0.08 0.00 -1.18 0.00 0.00 61.69 61.56 2khq s THR 3 Cb -0.14 -3.52 0.19 0.00 1.34 0.00 0.00 72.50 70.37 2khq s THR 3 CO 0.19 -0.87 1.84 0.15 -0.54 0.00 0.00 174.62 175.40 2khq h PHE 4 N -0.63 1.17 0.63 3.99 3.57 -1.11 0.48 116.94 125.05 2khq h PHE 4 Ca -0.44 -0.03 -0.03 0.00 3.53 0.00 0.00 57.97 61.00 2khq h PHE 4 Cb 1.22 -0.37 0.01 0.00 2.79 0.00 0.00 35.95 39.59 2khq h PHE 4 CO 0.59 0.82 -0.30 0.00 -2.23 0.00 0.00 178.31 177.19 2khq h ALA 5 N 1.25 -0.85 -0.24 2.41 0.00 -1.79 0.60 119.26 120.65 2khq h ALA 5 Ca 0.30 -0.20 -0.09 0.00 0.00 0.00 0.00 54.91 54.93 2khq h ALA 5 Cb 0.03 0.33 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 2khq h ALA 5 CO -0.05 -0.95 -0.24 0.22 0.00 0.00 0.00 179.25 178.24 2khq h ASP 6 N -0.90 0.45 -0.48 0.00 3.58 -1.86 -2.53 116.42 114.68 2khq h ASP 6 Ca -0.09 -0.14 -0.05 0.00 0.42 0.00 0.00 57.03 57.16 2khq h ASP 6 Cb 0.67 -0.12 -0.02 0.00 1.72 0.00 0.00 39.33 41.58 2khq h ASP 6 CO 0.14 0.69 0.09 0.22 -2.88 0.00 0.00 179.24 177.50 2khq h TYR 7 N 0.40 0.84 -0.51 0.28 3.20 -0.80 -0.61 116.97 119.76 2khq h TYR 7 Ca 0.06 -0.11 0.05 0.00 3.14 0.00 0.00 58.73 61.87 2khq h TYR 7 Cb 0.64 -0.23 -0.05 0.00 1.54 0.00 0.00 36.73 38.63 2khq h TYR 7 CO 0.02 0.77 0.24 0.35 -1.64 0.00 0.00 178.16 177.90 2khq h PHE 8 N 0.66 0.44 -0.36 -3.82 3.57 -0.46 0.71 116.94 117.69 2khq h PHE 8 Ca 0.15 0.02 -0.09 0.00 3.53 0.00 0.00 57.97 61.58 2khq h PHE 8 Cb 0.38 -0.12 -0.01 0.00 2.79 0.00 0.00 35.95 38.98 2khq h PHE 8 CO 0.03 0.20 -0.12 -0.92 -2.23 0.00 0.00 178.31 175.27 2khq h TYR 9 N 0.47 0.81 0.09 0.41 3.20 -1.36 -1.70 116.97 118.88 2khq h TYR 9 Ca 0.23 -0.18 -0.00 0.00 3.14 0.00 0.00 58.73 61.91 2khq h TYR 9 Cb 0.17 -0.19 0.00 0.00 1.54 0.00 0.00 36.73 38.24 2khq h TYR 9 CO -0.11 0.88 -0.04 0.37 -1.64 0.00 0.00 178.16 177.61 2khq h GLN 10 N 0.50 -0.11 -0.69 1.82 4.15 -0.48 -0.05 115.11 120.24 2khq h GLN 10 Ca 0.09 0.01 0.11 0.00 0.77 0.00 0.00 58.65 59.63 2khq h GLN 10 Cb 0.64 0.03 -0.08 0.00 0.21 0.00 0.00 27.48 28.27 2khq h GLN 10 CO 0.04 0.07 0.28 2.35 -1.93 0.00 0.00 178.83 179.65 2khq h TRP 11 N -0.28 0.49 0.72 3.99 7.01 0.41 -0.16 115.95 128.13 2khq h TRP 11 Ca -0.01 0.03 -0.04 0.00 2.11 0.00 0.00 58.89 60.99 2khq h TRP 11 Cb 0.24 -0.11 0.01 0.00 -2.10 0.00 0.00 29.16 27.19 2khq h TRP 11 CO -0.02 0.11 -0.35 -0.92 -2.79 0.00 0.00 178.44 174.47 2khq h TYR 12 N 0.46 -0.90 -0.49 2.65 3.20 -1.08 -1.24 116.97 119.57 2khq h TYR 12 Ca 0.36 -0.02 0.01 0.00 3.14 0.00 0.00 58.73 62.22 2khq h TYR 12 Cb 0.48 0.30 -0.02 0.00 1.54 0.00 0.00 36.73 39.03 2khq h TYR 12 CO -0.16 -0.54 0.32 1.49 -1.64 0.00 0.00 178.16 177.64 2khq h GLU 13 N -1.08 0.63 0.05 1.82 4.81 -0.59 0.14 114.58 120.35 2khq h GLU 13 Ca -0.10 -0.04 -0.25 0.00 -0.13 0.00 0.00 59.36 58.85 2khq h GLU 13 Cb 0.77 -0.14 -0.02 0.00 0.63 0.00 0.00 28.75 29.99 2khq h GLU 13 CO 0.16 0.41 -1.19 0.28 -0.73 0.00 0.00 179.01 177.95 2khq h VAL 14 N 0.64 1.52 0.00 0.32 2.07 -1.04 -3.38 116.25 116.38 2khq h VAL 14 Ca 0.18 -3.20 -0.04 0.00 0.82 0.00 0.00 66.70 64.47 2khq h VAL 14 Cb -0.05 2.83 -0.01 0.00 -1.52 0.00 0.00 31.29 32.54 2khq h VAL 14 CO -0.04 0.89 -0.68 0.59 0.02 0.00 0.00 177.57 178.35 2khq n ASN 15 N -3.38 1.36 0.08 0.57 3.02 -0.47 -4.78 115.26 111.65 2khq n ASN 15 Ca -0.06 0.21 0.02 0.00 -0.03 0.00 0.00 54.58 54.73 2khq n ASN 15 Cb 0.98 -0.49 -0.04 0.00 -0.61 0.00 0.00 39.78 39.63 2khq n ASN 15 CO 0.00 0.00 0.00 0.11 -2.62 0.00 0.00 177.26 174.75 2khq h LYS 16 N -0.44 0.00 -0.24 3.52 1.79 -0.95 -3.39 116.57 116.85 2khq h LYS 16 Ca -0.06 0.00 0.06 0.00 -2.18 0.00 0.00 60.65 58.47 2khq h LYS 16 Cb 0.60 0.00 -0.07 0.00 -1.58 0.00 0.00 32.23 31.18 2khq h LYS 16 CO -0.04 0.32 -0.27 1.25 -1.08 0.00 0.00 179.45 179.63 2khq h LEU 17 N 0.00 -0.88 -0.05 2.94 5.85 -1.14 -1.03 115.31 121.01 2khq h LEU 17 Ca -0.09 0.15 0.00 0.00 0.84 0.00 0.00 57.88 58.78 2khq h LEU 17 Cb 1.45 0.40 0.00 0.00 0.37 0.00 0.00 40.66 42.88 2khq h LEU 17 CO 0.05 -0.30 0.00 -0.81 -0.34 0.00 0.00 178.44 177.03 2khq n PRO 18 N -5.39 0.01 -0.00 5.25 -0.04 -1.26 -1.72 135.00 131.84 2khq n PRO 18 Ca -0.01 0.39 0.08 0.00 -0.04 0.00 0.00 63.50 63.92 2khq n PRO 18 Cb 0.31 -1.52 -0.10 0.00 -0.04 0.00 0.00 33.50 32.15 2khq n PRO 18 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 2khq n HIS 19 N -1.53 0.00 -4.43 0.54 8.25 -0.43 -5.01 115.22 112.60 2khq n HIS 19 Ca 0.02 0.00 -0.28 0.00 -0.26 0.00 0.00 57.72 57.19 2khq n HIS 19 Cb 0.08 -0.07 -0.04 0.00 1.12 0.00 0.00 29.99 31.08 2khq n HIS 19 CO 0.00 0.00 0.00 1.33 0.64 0.00 0.00 176.34 178.31 2khq n VAL 20 N -1.52 0.00 -4.74 1.59 0.24 -0.70 -5.14 118.33 108.05 2khq n VAL 20 Ca 0.02 -2.17 -0.32 0.00 -2.04 0.00 0.00 64.34 59.82 2khq n VAL 20 Cb 0.29 0.28 -0.08 0.00 -1.47 0.00 0.00 33.84 32.87 2khq n VAL 20 CO 0.00 0.00 0.00 -0.44 -2.14 0.00 0.00 176.83 174.25 2khq s SER 21 N -3.74 4.04 0.44 -1.34 0.01 -1.26 -4.95 113.70 106.90 2khq s SER 21 Ca 0.10 -1.64 0.14 0.00 1.31 0.00 0.00 55.95 55.85 2khq s SER 21 Cb -0.01 0.47 0.98 0.00 0.21 0.00 0.00 66.02 67.68 2khq s SER 21 CO 0.06 -0.83 1.99 1.05 0.41 0.00 0.00 173.24 175.91 2khq h GLU 22 N 1.40 0.03 -0.33 12.44 4.11 -1.98 0.45 114.58 130.69 2khq h GLU 22 Ca -0.43 -0.01 -0.00 0.00 0.07 0.00 0.00 59.36 58.99 2khq h GLU 22 Cb 1.31 -0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.54 2khq h GLU 22 CO 0.74 0.20 0.19 0.77 0.07 0.00 0.00 179.01 180.97 2khq h SER 23 N 0.02 0.39 0.70 3.06 0.02 -2.01 -1.76 113.55 113.97 2khq h SER 23 Ca 0.00 -0.02 -0.26 0.00 -0.84 0.00 0.00 61.79 60.67 2khq h SER 23 Cb 0.32 -0.10 -0.00 0.00 0.14 0.00 0.00 62.40 62.76 2khq h SER 23 CO 0.02 0.31 -1.22 0.74 -1.14 0.00 0.00 176.83 175.55 2khq h THR 24 N 0.45 1.51 -0.37 -2.27 2.02 -1.39 -3.34 112.91 109.53 2khq h THR 24 Ca 0.12 -3.12 0.04 0.00 0.77 0.00 0.00 66.41 64.22 2khq h THR 24 Cb 0.00 2.90 -0.04 0.00 -1.74 0.00 0.00 68.15 69.27 2khq h THR 24 CO -0.02 0.90 0.13 0.11 0.37 0.00 0.00 175.52 177.01 2khq h LYS 25 N 0.06 0.28 0.00 6.66 1.57 -0.15 -1.88 116.57 123.11 2khq h LYS 25 Ca -0.12 -0.02 -0.03 0.00 -1.87 0.00 0.00 60.65 58.62 2khq h LYS 25 Cb 1.93 -0.06 -0.00 0.00 0.08 0.00 0.00 32.23 34.17 2khq h LYS 25 CO 0.18 0.18 -0.12 0.07 -0.57 0.00 0.00 179.45 179.19 2khq h ARG 26 N 0.29 0.00 0.16 3.15 0.11 -1.55 0.40 114.38 116.94 2khq h ARG 26 Ca 0.17 0.00 -0.01 0.00 0.10 0.00 0.00 59.98 60.24 2khq h ARG 26 Cb 0.14 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.22 2khq h ARG 26 CO -0.17 0.12 -0.08 0.45 0.10 0.00 0.00 179.97 180.40 2khq h HIS 27 N 0.00 -0.20 -0.42 4.08 3.86 -1.48 -1.28 115.15 119.72 2khq h HIS 27 Ca -0.00 -0.00 -0.02 0.00 -1.16 0.00 0.00 60.37 59.18 2khq h HIS 27 Cb 0.23 0.07 -0.02 0.00 1.06 0.00 0.00 27.41 28.75 2khq h HIS 27 CO 0.00 0.10 0.17 1.88 0.86 0.00 0.00 177.93 180.95 2khq h TYR 28 N -0.51 0.63 -0.31 2.45 -1.99 -0.79 -2.00 116.97 114.46 2khq h TYR 28 Ca -0.02 -0.04 -0.11 0.00 2.00 0.00 0.00 58.73 60.56 2khq h TYR 28 Cb 0.39 -0.19 -0.01 0.00 2.00 0.00 0.00 36.73 38.92 2khq h TYR 28 CO 0.02 0.54 -0.25 0.93 -0.00 0.00 0.00 178.16 179.40 2khq h GLU 29 N 0.53 0.61 -0.59 4.88 5.08 -0.27 0.52 114.58 125.34 2khq h GLU 29 Ca 0.14 -0.24 -0.10 0.00 -1.00 0.00 0.00 59.36 58.16 2khq h GLU 29 Cb 0.17 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.37 2khq h GLU 29 CO -0.01 0.80 -0.04 0.77 -1.00 0.00 0.00 179.01 179.53 2khq h SER 30 N 0.53 1.06 -0.30 1.42 0.02 -1.12 0.10 113.55 115.26 2khq h SER 30 Ca 0.07 -0.32 -0.02 0.00 -0.84 0.00 0.00 61.79 60.69 2khq h SER 30 Cb 0.71 -0.29 -0.01 0.00 0.14 0.00 0.00 62.40 62.95 2khq h SER 30 CO 0.05 1.13 0.13 0.00 -1.14 0.00 0.00 176.83 177.00 2khq h ALA 31 N 0.97 0.38 -0.91 3.77 0.00 -0.86 -2.58 119.26 120.03 2khq h ALA 31 Ca 0.16 -0.12 0.10 0.00 0.00 0.00 0.00 54.91 55.05 2khq h ALA 31 Cb 0.61 -0.12 -0.07 0.00 0.00 0.00 0.00 17.79 18.22 2khq h ALA 31 CO 0.04 -0.03 0.58 -0.92 0.00 0.00 0.00 179.25 178.92 2khq h TYR 32 N 0.33 0.99 -0.61 0.00 3.20 0.33 0.11 116.97 121.31 2khq h TYR 32 Ca 0.10 0.03 -0.01 0.00 3.14 0.00 0.00 58.73 61.98 2khq h TYR 32 Cb 0.16 -0.32 -0.03 0.00 1.54 0.00 0.00 36.73 38.09 2khq h TYR 32 CO -0.01 0.46 0.33 0.87 -1.64 0.00 0.00 178.16 178.17 2khq h LYS 33 N 0.92 0.86 -0.11 1.82 1.57 -0.46 0.44 116.57 121.62 2khq h LYS 33 Ca 0.42 -0.11 -0.15 0.00 -1.87 0.00 0.00 60.65 58.94 2khq h LYS 33 Cb 0.39 -0.17 -0.01 0.00 0.08 0.00 0.00 32.23 32.53 2khq h LYS 33 CO -0.18 0.66 -0.58 0.45 -0.57 0.00 0.00 179.45 179.23 2khq h HIS 34 N 0.84 0.45 0.08 -1.35 3.86 -0.94 -1.19 115.15 116.89 2khq h HIS 34 Ca 0.22 -0.17 -0.00 0.00 -1.16 0.00 0.00 60.37 59.25 2khq h HIS 34 Cb 0.06 -0.08 0.00 0.00 1.06 0.00 0.00 27.41 28.44 2khq h HIS 34 CO -0.01 0.85 -0.04 0.82 0.86 0.00 0.00 177.93 180.42 2khq h ILE 35 N 0.27 1.08 0.00 2.45 2.04 -0.30 -2.65 117.51 120.40 2khq h ILE 35 Ca -0.00 -0.57 -0.04 0.00 1.00 0.00 0.00 64.86 65.24 2khq h ILE 35 Cb 1.10 1.46 -0.01 0.00 -0.74 0.00 0.00 36.82 38.63 2khq h ILE 35 CO 0.10 0.14 -0.20 0.07 0.00 0.00 0.00 178.15 178.26 2khq h LYS 36 N -0.36 0.00 -0.07 2.37 2.10 -0.11 0.70 116.57 121.20 2khq h LYS 36 Ca -0.01 0.00 -0.00 0.00 -2.00 0.00 0.00 60.65 58.64 2khq h LYS 36 Cb 0.31 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.64 2khq h LYS 36 CO 0.02 0.20 0.04 0.22 -2.00 0.00 0.00 179.45 177.93 2khq h ASP 37 N 0.00 0.08 0.01 7.07 3.58 -1.08 -3.29 116.42 122.80 2khq h ASP 37 Ca -0.00 -0.05 -0.18 0.00 0.42 0.00 0.00 57.03 57.22 2khq h ASP 37 Cb 0.45 -0.02 -0.02 0.00 1.72 0.00 0.00 39.33 41.46 2khq h ASP 37 CO 0.03 0.10 -0.98 0.45 -2.88 0.00 0.00 179.24 175.96 2khq h HIS 38 N 0.05 0.05 -3.35 0.28 3.86 -1.07 -3.41 115.15 111.56 2khq h HIS 38 Ca 0.02 -0.03 -0.79 0.00 -1.16 0.00 0.00 60.37 58.41 2khq h HIS 38 Cb 0.04 -0.00 -0.29 0.00 1.06 0.00 0.00 27.41 28.22 2khq h HIS 38 CO -0.06 1.38 0.47 1.19 0.86 0.00 0.00 177.93 181.78 2khq n PHE 39 N -4.41 4.41 -0.02 2.45 3.72 0.24 -4.84 117.46 119.01 2khq n PHE 39 Ca -0.26 -3.61 -0.00 0.00 -0.05 0.00 0.00 57.45 53.53 2khq n PHE 39 Cb 0.66 -1.53 -0.00 0.00 -0.94 0.00 0.00 39.48 37.67 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 6.24 0.00 -0.55 -1.08 3.08 -1.77 -3.32 114.38 116.98 2khq h ARG 40 Ca 0.18 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.23 2khq h ARG 40 Cb 0.80 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.85 2khq h ARG 40 CO 1.08 0.00 0.00 0.72 -1.07 0.00 0.00 179.97 180.70 2khq n HIS 41 N -2.79 1.72 -2.65 3.04 8.25 -1.26 -4.81 115.22 116.72 2khq n HIS 41 Ca -0.01 -0.71 -0.43 0.00 -0.26 0.00 0.00 57.72 56.31 2khq n HIS 41 Cb 0.02 -0.40 -0.02 0.00 1.12 0.00 0.00 29.99 30.71 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 -2.49 3.94 0.59 -0.41 2.47 -1.26 -4.97 119.74 117.62 2khq s LYS 42 Ca 0.51 0.87 -0.18 0.00 -1.56 0.00 0.00 55.97 55.61 2khq s LYS 42 Cb 0.38 -3.79 -0.04 0.00 -1.46 0.00 0.00 37.83 32.92 2khq s LYS 42 CO 0.17 -1.05 1.16 -0.51 0.16 0.00 0.00 175.35 175.29 2khq s LEU 43 N 3.87 3.64 0.39 5.43 1.43 -1.26 -0.68 118.68 131.49 2khq s LEU 43 Ca 0.45 2.24 0.09 0.00 -1.03 0.00 0.00 54.13 55.88 2khq s LEU 43 Cb -0.11 -4.58 0.85 0.00 0.03 0.00 0.00 46.19 42.38 2khq s LEU 43 CO 0.20 -1.48 1.98 0.25 0.23 0.00 0.00 176.35 177.53 2khq h LEU 44 N 0.82 0.54 -1.68 1.79 5.85 -1.72 -2.24 115.31 118.66 2khq h LEU 44 Ca -0.50 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.23 2khq h LEU 44 Cb 1.28 -0.11 0.00 0.00 0.37 0.00 0.00 40.66 42.19 2khq h LEU 44 CO 0.55 0.35 0.00 2.29 -0.34 0.00 0.00 178.44 181.29 2khq n LYS 45 N -4.48 2.07 0.00 1.25 -0.00 -1.26 -3.84 118.16 111.90 2khq n LYS 45 Ca 0.09 -1.65 0.05 0.00 -0.00 0.00 0.00 58.31 56.80 2khq n LYS 45 Cb 0.25 -1.38 0.03 0.00 -0.00 0.00 0.00 35.03 33.93 2khq n LYS 45 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.40 173.93 2khq n ASP 46 N 0.84 1.61 -4.66 -5.58 2.03 -0.84 -4.56 116.55 105.39 2khq n ASP 46 Ca 0.16 -1.30 -0.42 0.00 0.52 0.00 0.00 54.79 53.74 2khq n ASP 46 Cb 0.40 0.12 -0.03 0.00 -0.72 0.00 0.00 41.12 40.90 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 -0.90 3.41 0.25 5.18 -1.09 -1.25 -4.99 121.20 121.81 2khq s ILE 47 Ca 0.10 0.49 -0.11 0.00 -2.23 0.00 0.00 60.65 58.90 2khq s ILE 47 Cb 0.08 -3.32 -0.08 0.00 -1.58 0.00 0.00 42.46 37.56 2khq s ILE 47 CO 0.14 -0.05 0.59 -0.54 -1.23 0.00 0.00 174.94 173.86 2khq s LYS 48 N 4.21 3.85 0.48 2.79 3.01 -1.26 -4.48 119.74 128.34 2khq s LYS 48 Ca 0.78 0.37 0.27 0.00 -1.01 0.00 0.00 55.97 56.38 2khq s LYS 48 Cb -0.36 -2.61 1.10 0.00 -1.01 0.00 0.00 37.83 34.95 2khq s LYS 48 CO 0.33 0.29 1.90 0.07 0.51 0.00 0.00 175.35 178.45 2khq h ARG 49 N 2.53 0.00 -0.21 1.68 0.11 -1.92 -2.01 114.38 114.54 2khq h ARG 49 Ca -0.47 0.00 -0.08 0.00 0.10 0.00 0.00 59.98 59.52 2khq h ARG 49 Cb 1.17 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 32.25 2khq h ARG 49 CO 0.68 0.16 -0.19 1.79 0.10 0.00 0.00 179.97 182.51 2khq h THR 50 N 0.00 1.32 -0.00 0.08 1.35 -1.94 -1.24 112.91 112.48 2khq h THR 50 Ca -0.00 -1.35 -0.16 0.00 -0.55 0.00 0.00 66.41 64.35 2khq h THR 50 Cb 0.64 1.72 -0.02 0.00 -1.73 0.00 0.00 68.15 68.75 2khq h THR 50 CO 0.02 0.41 -0.75 1.05 -0.25 0.00 0.00 175.52 176.00 2khq h GLU 51 N 0.20 0.04 -0.92 4.72 4.11 -1.95 -2.59 114.58 118.20 2khq h GLU 51 Ca 0.04 -0.04 -0.01 0.00 0.07 0.00 0.00 59.36 59.41 2khq h GLU 51 Cb 0.74 0.01 -0.04 0.00 0.50 0.00 0.00 28.75 29.95 2khq h GLU 51 CO 0.05 0.78 0.53 -0.92 0.07 0.00 0.00 179.01 179.51 2khq h TYR 52 N 0.03 1.24 -0.58 2.06 3.20 -1.29 0.51 116.97 122.15 2khq h TYR 52 Ca -0.01 -0.02 -0.01 0.00 3.14 0.00 0.00 58.73 61.83 2khq h TYR 52 Cb 1.33 -0.40 -0.03 0.00 1.54 0.00 0.00 36.73 39.17 2khq h TYR 52 CO 0.01 0.84 0.31 0.37 -1.64 0.00 0.00 178.16 178.04 2khq h GLN 53 N 1.28 0.81 -0.23 1.82 -0.00 -1.02 -2.25 115.11 115.52 2khq h GLN 53 Ca 0.33 -0.10 -0.07 0.00 -0.00 0.00 0.00 58.65 58.80 2khq h GLN 53 Cb -0.01 -0.16 -0.01 0.00 0.00 0.00 0.00 27.48 27.30 2khq h GLN 53 CO -0.06 0.63 -0.18 0.87 0.00 0.00 0.00 178.83 180.09 2khq h LYS 54 N 0.78 0.40 -0.49 1.69 1.79 -0.97 -1.24 116.57 118.53 2khq h LYS 54 Ca 0.20 -0.12 -0.01 0.00 -2.18 0.00 0.00 60.65 58.54 2khq h LYS 54 Cb 0.06 -0.04 -0.02 0.00 -1.58 0.00 0.00 32.23 30.65 2khq h LYS 54 CO -0.03 0.57 0.27 0.35 -1.08 0.00 0.00 179.45 179.53 2khq h PHE 55 N 0.36 0.66 -0.40 -1.35 3.57 -0.58 -2.62 116.94 116.59 2khq h PHE 55 Ca 0.06 -0.01 -0.15 0.00 3.53 0.00 0.00 57.97 61.40 2khq h PHE 55 Cb 0.53 -0.21 -0.01 0.00 2.79 0.00 0.00 35.95 39.05 2khq h PHE 55 CO 0.01 0.49 -0.34 -0.07 -2.23 0.00 0.00 178.31 176.17 2khq h LEU 56 N 0.64 0.97 -0.76 0.59 3.38 -0.81 -1.45 115.31 117.87 2khq h LEU 56 Ca 0.17 -0.42 0.02 0.00 0.09 0.00 0.00 57.88 57.74 2khq h LEU 56 Cb 0.04 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 40.48 2khq h LEU 56 CO -0.03 1.21 0.49 0.78 0.09 0.00 0.00 178.44 180.98 2khq h ASN 57 N 0.76 0.82 -0.12 -0.43 2.35 -1.17 0.24 115.58 118.04 2khq h ASN 57 Ca 0.07 -0.01 -0.18 0.00 -0.55 0.00 0.00 56.30 55.63 2khq h ASN 57 Cb 0.92 -0.19 -0.00 0.00 0.05 0.00 0.00 38.32 39.10 2khq h ASN 57 CO 0.09 0.58 -0.57 -0.08 -1.65 0.00 0.00 177.43 175.79 2khq h GLU 58 N 0.97 0.72 -0.25 0.81 4.81 -1.36 -3.05 114.58 117.24 2khq h GLU 58 Ca 0.30 -0.47 -0.11 0.00 -0.13 0.00 0.00 59.36 58.95 2khq h GLU 58 Cb -0.03 0.06 -0.01 0.00 0.63 0.00 0.00 28.75 29.39 2khq h GLU 58 CO -0.09 1.09 -0.30 -0.92 -0.73 0.00 0.00 179.01 178.06 2khq h TYR 59 N 0.54 0.59 0.00 0.92 3.20 -0.76 -2.36 116.97 119.11 2khq h TYR 59 Ca 0.00 -0.14 0.00 0.00 3.14 0.00 0.00 58.73 61.73 2khq h TYR 59 Cb 1.16 -0.14 0.00 0.00 1.54 0.00 0.00 36.73 39.29 2khq h TYR 59 CO 0.06 0.76 0.00 0.41 -1.64 0.00 0.00 178.16 177.75 2khq n GLY 60 N -0.25 -0.95 0.11 1.82 0.00 0.81 -1.39 105.19 105.34 2khq n GLY 60 Ca -0.01 -0.10 0.09 0.00 0.00 0.00 0.00 46.02 46.01 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 -1.28 0.83 -0.00 0.99 4.77 -0.89 -0.62 117.00 120.81 2khq n LEU 61 Ca 0.10 0.33 0.05 0.00 -0.03 0.00 0.00 56.01 56.46 2khq n LEU 61 Cb 0.16 -0.03 -0.07 0.00 -2.33 0.00 0.00 43.42 41.14 2khq n LEU 61 CO 0.15 -0.13 -0.41 0.35 -1.33 0.00 0.00 177.39 176.03 2khq n THR 62 N -2.71 0.00 -4.19 -5.08 -2.24 -0.78 -4.74 114.28 94.53 2khq n THR 62 Ca -0.02 -0.25 -0.12 0.00 -2.27 0.00 0.00 64.05 61.40 2khq n THR 62 Cb 0.60 0.52 -0.10 0.00 -2.10 0.00 0.00 70.33 69.26 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 -2.44 1.01 0.93 4.78 3.76 -0.48 -5.12 115.29 117.73 2khq s HIS 63 Ca -0.01 -1.01 -0.15 0.00 -0.15 0.00 0.00 55.06 53.74 2khq s HIS 63 Cb 0.07 -0.58 0.17 0.00 1.11 0.00 0.00 32.58 33.34 2khq s HIS 63 CO 0.42 -0.24 1.24 -1.12 -0.85 0.00 0.00 174.74 174.20 2khq s SER 64 N -3.10 3.36 0.15 1.40 0.01 -1.26 -4.60 113.70 109.66 2khq s SER 64 Ca 0.19 0.52 -0.16 0.00 1.31 0.00 0.00 55.95 57.81 2khq s SER 64 Cb 0.06 -0.76 0.02 0.00 0.21 0.00 0.00 66.02 65.54 2khq s SER 64 CO -0.00 -2.60 1.76 0.22 0.41 0.00 0.00 173.24 173.03 2khq h TYR 65 N -1.55 0.58 -0.44 2.43 3.20 -1.94 -1.56 116.97 117.68 2khq h TYR 65 Ca -0.46 -0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.41 2khq h TYR 65 Cb 1.28 -0.19 -0.02 0.00 1.54 0.00 0.00 36.73 39.34 2khq h TYR 65 CO -0.67 0.43 0.29 1.49 -1.64 0.00 0.00 178.16 178.06 2khq h GLU 66 N 0.56 0.59 -0.13 1.82 4.81 -1.98 0.30 114.58 120.53 2khq h GLU 66 Ca 0.15 -0.04 -0.11 0.00 -0.13 0.00 0.00 59.36 59.23 2khq h GLU 66 Cb 0.03 -0.13 0.00 0.00 0.63 0.00 0.00 28.75 29.28 2khq h GLU 66 CO -0.03 0.39 -0.36 1.15 -0.73 0.00 0.00 179.01 179.44 2khq h THR 67 N 0.60 1.37 -0.07 0.32 2.02 -1.79 -2.30 112.91 113.06 2khq h THR 67 Ca 0.16 -1.65 -0.18 0.00 0.77 0.00 0.00 66.41 65.52 2khq h THR 67 Cb -0.06 2.07 -0.01 0.00 -1.74 0.00 0.00 68.15 68.41 2khq h THR 67 CO -0.03 0.49 -0.73 -0.29 0.37 0.00 0.00 175.52 175.33 2khq h ILE 68 N 0.08 1.39 -0.10 3.11 2.10 -0.86 -2.25 117.51 120.99 2khq h ILE 68 Ca -0.01 -2.17 -0.01 0.00 1.08 0.00 0.00 64.86 63.76 2khq h ILE 68 Cb 0.97 2.14 -0.00 0.00 -1.09 0.00 0.00 36.82 38.83 2khq h ILE 68 CO 0.08 0.65 0.04 -0.09 -1.08 0.00 0.00 178.15 177.75 2khq h ARG 69 N 0.24 0.14 -0.36 2.19 2.43 -0.45 -1.20 114.38 117.38 2khq h ARG 69 Ca -0.03 -0.02 -0.08 0.00 -0.81 0.00 0.00 59.98 59.03 2khq h ARG 69 Cb 1.30 -0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 30.81 2khq h ARG 69 CO 0.12 0.25 -0.12 1.57 -1.51 0.00 0.00 179.97 180.27 2khq h LYS 70 N 0.01 0.63 -0.33 0.20 2.10 -1.44 -2.30 116.57 115.44 2khq h LYS 70 Ca 0.03 -0.20 0.06 0.00 -2.00 0.00 0.00 60.65 58.54 2khq h LYS 70 Cb 0.15 -0.06 -0.05 0.00 -0.90 0.00 0.00 32.23 31.37 2khq h LYS 70 CO -0.00 0.74 0.01 1.25 -2.00 0.00 0.00 179.45 179.45 2khq h LEU 71 N 0.58 -0.11 -0.40 7.07 5.85 -1.14 -1.06 115.31 126.10 2khq h LEU 71 Ca 0.10 0.07 0.05 0.00 0.84 0.00 0.00 57.88 58.94 2khq h LEU 71 Cb 0.55 0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.66 2khq h LEU 71 CO 0.03 -0.02 0.15 -1.13 -0.34 0.00 0.00 178.44 177.13 2khq h ASN 72 N 0.11 0.16 0.02 1.25 -1.24 -0.75 -1.01 115.58 114.12 2khq h ASN 72 Ca 0.16 0.04 -0.05 0.00 0.71 0.00 0.00 56.30 57.17 2khq h ASN 72 Cb 0.21 0.02 -0.01 0.00 0.73 0.00 0.00 38.32 39.27 2khq h ASN 72 CO -0.26 0.13 -0.12 0.77 -1.29 0.00 0.00 177.43 176.66 2khq h SER 73 N 0.31 0.21 -0.00 1.15 4.64 -0.93 0.29 113.55 119.22 2khq h SER 73 Ca 0.18 -0.04 -0.00 0.00 -0.47 0.00 0.00 61.79 61.46 2khq h SER 73 Cb 0.16 -0.06 -0.00 0.00 -0.31 0.00 0.00 62.40 62.19 2khq h SER 73 CO -0.18 0.36 -0.00 1.88 -0.87 0.00 0.00 176.83 178.02 2khq h TYR 74 N 0.21 0.00 -0.55 4.77 0.05 -0.43 -1.38 116.97 119.65 2khq h TYR 74 Ca 0.04 -0.00 -0.02 0.00 0.05 0.00 0.00 58.73 58.80 2khq h TYR 74 Cb 0.35 -0.00 -0.03 0.00 1.01 0.00 0.00 36.73 38.06 2khq h TYR 74 CO 0.01 0.37 0.26 0.82 -1.05 0.00 0.00 178.16 178.57 2khq h ILE 75 N -0.36 1.20 -0.55 -2.88 2.04 -0.79 0.22 117.51 116.39 2khq h ILE 75 Ca 0.00 -0.57 0.04 0.00 1.00 0.00 0.00 64.86 65.33 2khq h ILE 75 Cb 0.37 0.57 -0.04 0.00 -0.74 0.00 0.00 36.82 36.97 2khq h ILE 75 CO 0.00 0.23 0.30 -0.09 0.00 0.00 0.00 178.15 178.58 2khq h ARG 76 N 0.74 0.56 -0.05 2.37 2.43 -0.43 -1.05 114.38 118.94 2khq h ARG 76 Ca 0.19 -0.03 -0.12 0.00 -0.81 0.00 0.00 59.98 59.20 2khq h ARG 76 Cb 0.12 -0.13 -0.01 0.00 -0.42 0.00 0.00 29.97 29.53 2khq h ARG 76 CO -0.02 0.37 -0.53 -0.91 -1.51 0.00 0.00 179.97 177.37 2khq h ASN 77 N 0.57 0.16 -0.39 -3.80 4.21 -0.85 0.50 115.58 115.98 2khq h ASN 77 Ca 0.24 -0.08 -0.01 0.00 1.21 0.00 0.00 56.30 57.66 2khq h ASN 77 Cb 0.11 -0.04 -0.02 0.00 -1.12 0.00 0.00 38.32 37.25 2khq h ASN 77 CO -0.15 0.66 0.21 0.00 -1.29 0.00 0.00 177.43 176.86 2khq h ALA 78 N 1.35 0.50 -0.09 -0.83 0.00 0.21 0.38 119.26 120.77 2khq h ALA 78 Ca 0.00 -0.08 -0.18 0.00 0.00 0.00 0.00 54.91 54.65 2khq h ALA 78 Cb 0.97 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.60 2khq h ALA 78 CO 0.08 0.02 -0.69 0.74 0.00 0.00 0.00 179.25 179.41 2khq h PHE 79 N 0.50 0.55 -0.76 0.00 0.04 -1.12 -1.69 116.94 114.46 2khq h PHE 79 Ca 0.14 -0.23 -0.05 0.00 2.80 0.00 0.00 57.97 60.62 2khq h PHE 79 Cb 0.06 -0.09 -0.03 0.00 2.20 0.00 0.00 35.95 38.09 2khq h PHE 79 CO -0.02 0.97 0.27 0.22 -0.60 0.00 0.00 178.31 179.15 2khq h ASP 80 N 0.29 1.07 -0.02 2.17 3.58 -0.53 0.29 116.42 123.26 2khq h ASP 80 Ca -0.02 -0.18 -0.01 0.00 0.42 0.00 0.00 57.03 57.24 2khq h ASP 80 Cb 1.25 -0.28 -0.00 0.00 1.72 0.00 0.00 39.33 42.02 2khq h ASP 80 CO 0.12 0.97 -0.01 -0.78 -2.88 0.00 0.00 179.24 176.65 2khq h ASP 81 N 1.11 0.05 -0.58 2.28 1.82 -0.21 -1.72 116.42 119.16 2khq h ASP 81 Ca 0.25 -0.43 -0.04 0.00 -0.39 0.00 0.00 57.03 56.43 2khq h ASP 81 Cb 0.26 -0.01 -0.03 0.00 0.68 0.00 0.00 39.33 40.23 2khq h ASP 81 CO -0.01 0.46 0.24 0.00 -1.61 0.00 0.00 179.24 178.32 2khq h ALA 82 N 0.59 1.26 -0.06 -0.78 0.00 -1.10 -0.89 119.26 118.29 2khq h ALA 82 Ca 0.00 -0.16 -0.14 0.00 0.00 0.00 0.00 54.91 54.61 2khq h ALA 82 Cb 0.45 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 2khq h ALA 82 CO 0.00 0.54 -0.59 0.97 0.00 0.00 0.00 179.25 180.18 2khq h ILE 83 N 0.89 1.39 -0.45 0.00 2.10 -0.46 0.24 117.51 121.22 2khq h ILE 83 Ca 0.21 -1.97 -0.06 0.00 1.08 0.00 0.00 64.86 64.12 2khq h ILE 83 Cb 0.18 2.01 -0.02 0.00 -1.09 0.00 0.00 36.82 37.89 2khq h ILE 83 CO -0.02 0.58 0.01 -0.74 -1.08 0.00 0.00 178.15 176.90 2khq h HIS 84 N 0.14 0.76 -0.00 2.19 2.76 -0.33 -2.34 115.15 118.32 2khq h HIS 84 Ca -0.00 -0.09 0.00 0.00 -2.20 0.00 0.00 60.37 58.07 2khq h HIS 84 Cb 1.08 -0.21 0.00 0.00 1.55 0.00 0.00 27.41 29.83 2khq h HIS 84 CO 0.02 0.71 -0.26 0.39 -1.30 0.00 0.00 177.93 177.48 2khq n GLU 85 N -4.24 0.34 -1.64 5.26 -0.58 -0.43 -4.92 120.64 114.43 2khq n GLU 85 Ca 0.02 -0.15 0.00 0.00 -0.42 0.00 0.00 57.16 56.61 2khq n GLU 85 Cb 0.28 -1.50 0.00 0.00 -0.57 0.00 0.00 31.44 29.65 2khq n GLU 85 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 2khq n GLY 86 N 1.41 0.59 0.26 0.62 0.00 -0.64 -4.97 105.19 102.44 2khq n GLY 86 Ca 0.09 -0.78 -0.24 0.00 0.00 0.00 0.00 46.02 45.09 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 -3.51 0.00 -3.95 1.61 9.36 0.74 -5.00 117.16 116.42 2khq n TYR 87 Ca 0.00 0.00 -0.25 0.00 3.32 0.00 0.00 57.90 60.97 2khq n TYR 87 Cb 0.39 -0.85 -0.03 0.00 -0.63 0.00 0.00 39.34 38.22 2khq n TYR 87 CO 0.00 0.00 0.00 0.54 0.22 0.00 0.00 176.86 177.62 2khq s VAL 88 N -2.43 5.32 0.00 2.97 0.11 -1.07 -4.92 120.40 120.37 2khq s VAL 88 Ca -0.33 -0.73 0.00 0.00 -2.93 0.00 0.00 61.98 58.00 2khq s VAL 88 Cb 0.12 -3.76 0.00 0.00 -1.53 0.00 0.00 36.38 31.21 2khq s VAL 88 CO 0.42 -0.12 0.00 0.00 -3.33 0.00 0.00 175.10 172.07 2khq n ILE 89 N -0.67 0.00 -3.57 7.04 3.06 -1.26 -4.18 119.36 119.78 2khq n ILE 89 Ca -0.07 0.00 -0.40 0.00 -2.50 0.00 0.00 62.75 59.78 2khq n ILE 89 Cb 0.54 -0.26 -0.11 0.00 0.54 0.00 0.00 39.64 40.35 2khq n ILE 89 CO 0.00 0.00 0.00 -0.54 -2.50 0.00 0.00 176.55 173.51 2khq s LYS 90 N -1.29 3.37 -0.40 9.51 -0.14 -1.26 -5.05 119.74 124.48 2khq s LYS 90 Ca 0.00 -0.72 -0.10 0.00 -1.36 0.00 0.00 55.97 53.79 2khq s LYS 90 Cb 0.00 -3.73 0.05 0.00 -1.68 0.00 0.00 37.83 32.48 2khq s LYS 90 CO 0.00 -0.47 0.23 -0.80 -0.76 0.00 0.00 175.35 173.56 2khq s ASN 91 N 1.67 5.70 -0.01 2.83 -0.87 -1.26 -4.81 114.94 118.19 2khq s ASN 91 Ca 0.05 -1.24 0.01 0.00 -1.57 0.00 0.00 52.86 50.12 2khq s ASN 91 Cb -0.17 -2.01 0.04 0.00 -0.02 0.00 0.00 41.25 39.09 2khq s ASN 91 CO 0.09 -0.46 0.86 -0.81 -2.57 0.00 0.00 177.10 174.21 2khq n PRO 92 N 4.97 1.15 0.00 -0.60 -0.04 -1.26 -4.11 135.00 135.11 2khq n PRO 92 Ca -0.11 -0.17 0.09 0.00 -0.04 0.00 0.00 63.50 63.27 2khq n PRO 92 Cb 0.44 -1.22 0.56 0.00 -0.04 0.00 0.00 33.50 33.24 2khq n PRO 92 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 2khq n THR 93 N -0.22 0.00 -0.32 0.52 -2.24 -1.26 -3.29 114.28 107.47 2khq n THR 93 Ca 0.02 0.00 -0.03 0.00 -2.27 0.00 0.00 64.05 61.76 2khq n THR 93 Cb 0.14 -0.50 0.09 0.00 -2.10 0.00 0.00 70.33 67.96 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 0.00 1.10 -1.09 4.78 3.20 -1.94 -2.67 116.97 120.34 2khq h TYR 94 Ca 0.00 0.03 -0.65 0.00 3.14 0.00 0.00 58.73 61.25 2khq h TYR 94 Cb 0.00 -0.37 -0.34 0.00 1.54 0.00 0.00 36.73 37.56 2khq h TYR 94 CO 0.00 0.69 0.32 1.63 -1.64 0.00 0.00 178.16 179.16 2khq n LYS 95 N -4.48 3.01 -1.39 1.82 4.76 -1.21 -4.84 118.16 115.83 2khq n LYS 95 Ca 0.09 -3.65 -0.39 0.00 -2.87 0.00 0.00 58.31 51.50 2khq n LYS 95 Cb 0.01 -2.28 -0.02 0.00 -1.84 0.00 0.00 35.03 30.90 2khq n LYS 95 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 2khq n ALA 96 N -0.78 6.52 -2.39 7.82 0.00 -1.01 -4.24 120.51 126.42 2khq n ALA 96 Ca 0.55 -3.51 -0.43 0.00 0.00 0.00 0.00 53.44 50.05 2khq n ALA 96 Cb 0.69 -3.41 -0.02 0.00 0.00 0.00 0.00 19.45 16.71 2khq n ALA 96 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 2khq s GLU 97 N 2.72 3.73 -1.51 0.00 2.02 -1.26 -4.92 118.70 119.49 2khq s GLU 97 Ca 0.60 1.06 -0.12 0.00 0.02 0.00 0.00 54.97 56.53 2khq s GLU 97 Cb 0.16 -3.95 -0.00 0.00 0.10 0.00 0.00 34.13 30.43 2khq s GLU 97 CO -0.06 -1.36 2.51 1.28 0.02 0.00 0.00 175.26 177.66 2khq n LEU 98 N 8.24 7.67 -4.41 1.80 4.77 -1.26 -4.75 117.00 129.06 2khq n LEU 98 Ca 0.15 -4.29 -0.45 0.00 -0.03 0.00 0.00 56.01 51.40 2khq n LEU 98 Cb 0.47 -1.60 -0.01 0.00 -2.33 0.00 0.00 43.42 39.95 2khq n LEU 98 CO 0.67 1.55 0.93 -1.00 -1.33 0.00 0.00 177.39 178.21 2khq s HIS 99 N 2.47 3.56 -0.85 -1.77 3.76 -1.26 -4.96 115.29 116.24 2khq s HIS 99 Ca 0.56 -1.93 -0.25 0.00 -0.15 0.00 0.00 55.06 53.29 2khq s HIS 99 Cb 0.16 -4.11 -0.04 0.00 1.11 0.00 0.00 32.58 29.70 2khq s HIS 99 CO -0.07 -1.26 1.89 0.00 -0.85 0.00 0.00 174.74 174.45 2khq s ALA 100 N 1.18 1.83 -0.91 -1.40 0.00 -1.26 -4.42 121.76 116.78 2khq s ALA 100 Ca 0.32 -1.37 0.17 0.00 0.00 0.00 0.00 51.96 51.08 2khq s ALA 100 Cb -0.06 -4.50 0.72 0.00 0.00 0.00 0.00 23.12 19.28 2khq s ALA 100 CO -0.07 -4.55 1.54 0.43 0.00 0.00 0.00 175.76 173.11 2khq n SER 101 N 13.40 0.12 0.02 0.00 7.64 0.21 -0.97 113.62 134.03 2khq n SER 101 Ca 0.35 0.53 0.04 0.00 1.01 0.00 0.00 58.87 60.80 2khq n SER 101 Cb 0.48 -0.56 0.42 0.00 -1.01 0.00 0.00 64.21 63.54 2khq n SER 101 CO 0.00 0.00 0.00 0.58 -3.01 0.00 0.00 175.04 172.61 2khq h VAL 102 N 0.00 1.12 -0.22 0.44 2.07 -1.70 -3.14 116.25 114.81 2khq h VAL 102 Ca 0.00 -0.28 -0.21 0.00 0.82 0.00 0.00 66.70 67.03 2khq h VAL 102 Cb 0.29 0.61 -0.29 0.00 -1.52 0.00 0.00 31.29 30.38 2khq h VAL 102 CO 0.00 0.12 -0.86 0.18 0.02 0.00 0.00 177.57 177.04 2khq n LEU 103 N -4.44 2.33 -4.55 2.57 4.77 -0.15 -5.02 117.00 112.51 2khq n LEU 103 Ca 0.02 -3.27 -0.27 0.00 -0.03 0.00 0.00 56.01 52.47 2khq n LEU 103 Cb 0.09 -0.12 -0.05 0.00 -2.33 0.00 0.00 43.42 41.02 2khq n LEU 103 CO 0.36 1.17 1.60 -0.70 -1.33 0.00 0.00 177.39 178.48 2khq s GLU 104 N -2.37 2.06 -0.29 3.23 2.56 -0.62 -4.90 118.70 118.36 2khq s GLU 104 Ca 0.37 0.76 -0.22 0.00 0.00 0.00 0.00 54.97 55.87 2khq s GLU 104 Cb 0.37 -4.69 -0.01 0.00 2.00 0.00 0.00 34.13 31.81 2khq s GLU 104 CO -0.08 -3.63 0.73 -1.58 -0.56 0.00 0.00 175.26 170.15 2khq s HIS 105 N 12.40 3.23 0.00 5.30 5.65 -1.26 -5.00 115.29 135.61 2khq s HIS 105 Ca 0.88 0.81 0.00 0.00 0.25 0.00 0.00 55.06 57.00 2khq s HIS 105 Cb -0.14 -3.08 0.00 0.00 -1.18 0.00 0.00 32.58 28.19 2khq s HIS 105 CO 0.16 -0.48 0.00 0.72 -0.65 0.00 0.00 174.74 174.48 2khq n HIS 106 N 6.02 0.00 -3.77 3.88 8.25 -1.26 -5.11 115.22 123.23 2khq n HIS 106 Ca 0.02 0.00 -0.36 0.00 -0.26 0.00 0.00 57.72 57.12 2khq n HIS 106 Cb 0.48 0.00 -0.11 0.00 1.12 0.00 0.00 29.99 31.49 2khq n HIS 106 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 2khq s HIS 107 N -1.17 3.47 -1.12 4.41 -3.43 -1.26 -4.98 115.29 111.20 2khq s HIS 107 Ca 0.00 -2.65 -0.06 0.00 -0.80 0.00 0.00 55.06 51.56 2khq s HIS 107 Cb 0.00 -3.17 0.28 0.00 -1.43 0.00 0.00 32.58 28.25 2khq s HIS 107 CO 0.00 -0.89 1.53 1.58 -2.00 0.00 0.00 174.74 174.97 2khq n HIS 108 N 3.89 2.67 -4.41 0.38 -0.00 -1.26 -4.97 115.22 111.52 2khq n HIS 108 Ca 0.04 -2.74 -0.20 0.00 -0.00 0.00 0.00 57.72 54.83 2khq n HIS 108 Cb 0.39 -1.44 -0.14 0.00 -0.00 0.00 0.00 29.99 28.79 2khq n HIS 108 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 2khq s HIS 109 N -1.98 1.04 0.00 1.57 3.76 -1.26 -5.33 115.29 113.09 2khq s HIS 109 Ca 0.33 -0.26 0.00 0.00 -0.15 0.00 0.00 55.06 54.98 2khq s HIS 109 Cb 0.04 -0.65 0.00 0.00 1.11 0.00 0.00 32.58 33.08 2khq s HIS 109 CO 0.07 -0.00 0.00 -2.39 -0.85 0.00 0.00 174.74 171.57