#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 4.84 0.43 2.02 1.10 -1.26 -5.00 121.20 123.33 2khq s ILE 2 Ca 0.00 -0.67 -0.23 0.00 -0.51 0.00 0.00 60.65 59.24 2khq s ILE 2 Cb 0.00 -3.36 -0.09 0.00 0.15 0.00 0.00 42.46 39.17 2khq s ILE 2 CO 0.00 0.10 1.07 0.42 -2.11 0.00 0.00 174.94 174.42 2khq s THR 3 N -1.47 3.63 0.15 4.00 -4.23 -1.26 -0.43 115.64 116.03 2khq s THR 3 Ca 0.31 1.18 -0.16 0.00 -1.18 0.00 0.00 61.69 61.84 2khq s THR 3 Cb -0.12 -3.58 0.01 0.00 1.34 0.00 0.00 72.50 70.15 2khq s THR 3 CO 0.24 -0.06 1.81 0.15 -0.54 0.00 0.00 174.62 176.23 2khq h PHE 4 N 2.19 0.51 -0.31 3.99 3.57 -0.70 -2.17 116.94 124.02 2khq h PHE 4 Ca -0.49 0.01 0.03 0.00 3.53 0.00 0.00 57.97 61.06 2khq h PHE 4 Cb 1.22 -0.17 -0.03 0.00 2.79 0.00 0.00 35.95 39.76 2khq h PHE 4 CO 0.57 0.33 0.10 0.00 -2.23 0.00 0.00 178.31 177.08 2khq h ALA 5 N 1.14 0.35 -0.31 2.41 0.00 -1.78 -0.73 119.26 120.33 2khq h ALA 5 Ca 0.15 0.04 -0.02 0.00 0.00 0.00 0.00 54.91 55.08 2khq h ALA 5 Cb -0.06 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 2khq h ALA 5 CO -0.03 -0.30 0.13 -0.44 0.00 0.00 0.00 179.25 178.61 2khq h ASP 6 N 0.24 0.42 -0.58 0.00 5.19 -1.87 -1.98 116.42 117.84 2khq h ASP 6 Ca 0.14 -0.15 -0.06 0.00 -0.62 0.00 0.00 57.03 56.33 2khq h ASP 6 Cb 0.11 -0.11 -0.03 0.00 0.18 0.00 0.00 39.33 39.48 2khq h ASP 6 CO -0.14 0.46 0.12 0.22 -3.12 0.00 0.00 179.24 176.78 2khq h TYR 7 N 0.36 1.02 -0.38 4.55 3.20 -1.18 -0.03 116.97 124.50 2khq h TYR 7 Ca 0.10 -0.12 -0.00 0.00 3.14 0.00 0.00 58.73 61.85 2khq h TYR 7 Cb 0.16 -0.29 -0.02 0.00 1.54 0.00 0.00 36.73 38.13 2khq h TYR 7 CO -0.01 0.85 0.23 0.35 -1.64 0.00 0.00 178.16 177.94 2khq h PHE 8 N 0.93 0.51 -0.29 -3.82 3.57 -0.86 0.20 116.94 117.18 2khq h PHE 8 Ca 0.19 -0.00 -0.12 0.00 3.53 0.00 0.00 57.97 61.57 2khq h PHE 8 Cb 0.37 -0.17 -0.00 0.00 2.79 0.00 0.00 35.95 38.94 2khq h PHE 8 CO 0.02 0.37 -0.30 -0.92 -2.23 0.00 0.00 178.31 175.25 2khq h TYR 9 N 0.50 0.86 -0.87 0.41 5.03 -1.09 -1.56 116.97 120.25 2khq h TYR 9 Ca 0.14 -0.26 -0.03 0.00 2.58 0.00 0.00 58.73 61.16 2khq h TYR 9 Cb 0.02 -0.18 -0.04 0.00 1.55 0.00 0.00 36.73 38.08 2khq h TYR 9 CO -0.03 1.01 0.44 0.37 -1.32 0.00 0.00 178.16 178.63 2khq h GLN 10 N 0.45 1.24 -0.07 1.82 4.15 -0.82 0.32 115.11 122.20 2khq h GLN 10 Ca 0.04 -0.17 0.02 0.00 0.77 0.00 0.00 58.65 59.31 2khq h GLN 10 Cb 0.88 -0.23 -0.02 0.00 0.21 0.00 0.00 27.48 28.32 2khq h GLN 10 CO 0.07 0.94 -0.04 2.35 -1.93 0.00 0.00 178.83 180.22 2khq h TRP 11 N 1.23 -0.08 -0.79 3.99 7.01 -0.50 -1.96 115.95 124.85 2khq h TRP 11 Ca 0.30 0.01 0.02 0.00 2.11 0.00 0.00 58.89 61.33 2khq h TRP 11 Cb 0.09 0.05 -0.04 0.00 -2.10 0.00 0.00 29.16 27.15 2khq h TRP 11 CO 0.01 -0.06 0.52 -0.92 -2.79 0.00 0.00 178.44 175.20 2khq h TYR 12 N -0.03 0.97 -0.73 2.65 3.20 -0.57 0.56 116.97 123.02 2khq h TYR 12 Ca 0.04 0.02 0.02 0.00 3.14 0.00 0.00 58.73 61.96 2khq h TYR 12 Cb 0.09 -0.33 -0.04 0.00 1.54 0.00 0.00 36.73 38.00 2khq h TYR 12 CO -0.15 0.59 0.48 1.49 -1.64 0.00 0.00 178.16 178.94 2khq h GLU 13 N 1.03 0.92 0.00 1.82 4.81 -0.01 0.37 114.58 123.52 2khq h GLU 13 Ca 0.30 -0.06 0.00 0.00 -0.13 0.00 0.00 59.36 59.47 2khq h GLU 13 Cb -0.07 -0.21 0.00 0.00 0.63 0.00 0.00 28.75 29.10 2khq h GLU 13 CO -0.08 0.61 -1.03 0.28 -0.73 0.00 0.00 179.01 178.05 2khq n VAL 14 N -4.44 0.55 -0.07 0.32 0.31 -0.77 -4.22 118.33 110.01 2khq n VAL 14 Ca 0.08 -0.51 -0.08 0.00 -0.01 0.00 0.00 64.34 63.82 2khq n VAL 14 Cb 0.07 -0.28 -0.03 0.00 -0.91 0.00 0.00 33.84 32.69 2khq n VAL 14 CO 0.00 0.00 0.00 -3.20 -1.32 0.00 0.00 176.83 172.31 2khq n ASN 15 N -2.58 1.72 -0.01 4.52 2.85 0.15 -4.81 115.26 117.10 2khq n ASN 15 Ca 0.00 0.29 0.07 0.00 -0.11 0.00 0.00 54.58 54.83 2khq n ASN 15 Cb 0.54 -0.68 -0.11 0.00 1.24 0.00 0.00 39.78 40.76 2khq n ASN 15 CO 0.00 0.00 0.00 0.29 -2.11 0.00 0.00 177.26 175.44 2khq n LYS 16 N -4.22 0.44 -0.15 1.20 4.76 -0.04 -4.71 118.16 115.44 2khq n LYS 16 Ca -0.12 -0.13 -0.09 0.00 -2.87 0.00 0.00 58.31 55.11 2khq n LYS 16 Cb 0.43 -1.34 -0.03 0.00 -1.84 0.00 0.00 35.03 32.25 2khq n LYS 16 CO 0.00 0.00 0.00 1.25 -1.37 0.00 0.00 177.40 177.28 2khq h LEU 17 N 0.00 -1.35 -1.92 -0.35 5.85 -1.30 0.47 115.31 116.71 2khq h LEU 17 Ca 0.00 0.22 0.00 0.00 0.84 0.00 0.00 57.88 58.94 2khq h LEU 17 Cb 0.66 0.61 0.00 0.00 0.37 0.00 0.00 40.66 42.30 2khq h LEU 17 CO 0.00 -0.35 0.00 -0.81 -0.34 0.00 0.00 178.44 176.94 2khq n PRO 18 N -5.42 2.51 0.00 5.25 -0.04 -1.26 -4.10 135.00 131.94 2khq n PRO 18 Ca 0.01 -1.33 0.00 0.00 -0.04 0.00 0.00 63.50 62.14 2khq n PRO 18 Cb 0.35 -1.71 0.00 0.00 -0.04 0.00 0.00 33.50 32.09 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 0.31 0.00 -3.03 0.54 8.25 -0.25 -5.09 115.22 115.94 2khq n HIS 19 Ca 0.12 0.00 -0.25 0.00 -0.26 0.00 0.00 57.72 57.32 2khq n HIS 19 Cb 0.58 0.00 -0.01 0.00 1.12 0.00 0.00 29.99 31.69 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 -1.55 5.00 0.68 1.59 -7.23 -0.01 -5.10 120.40 113.80 2khq s VAL 20 Ca 0.00 -0.16 -0.04 0.00 -1.81 0.00 0.00 61.98 59.96 2khq s VAL 20 Cb 0.00 -3.86 0.07 0.00 0.56 0.00 0.00 36.38 33.15 2khq s VAL 20 CO 0.00 -0.69 0.97 -0.94 -0.31 0.00 0.00 175.10 174.13 2khq s SER 21 N -4.07 4.78 0.37 4.85 1.04 -1.26 -4.82 113.70 114.59 2khq s SER 21 Ca 0.43 0.23 0.11 0.00 0.48 0.00 0.00 55.95 57.20 2khq s SER 21 Cb -0.10 -0.88 0.87 0.00 0.10 0.00 0.00 66.02 66.02 2khq s SER 21 CO 0.40 -1.58 1.86 -0.33 0.98 0.00 0.00 173.24 174.57 2khq h GLU 22 N -0.48 0.61 0.12 4.02 5.08 -1.98 0.63 114.58 122.58 2khq h GLU 22 Ca -0.43 -0.04 -0.01 0.00 -1.00 0.00 0.00 59.36 57.89 2khq h GLU 22 Cb 1.30 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 30.41 2khq h GLU 22 CO 0.55 0.41 -0.06 0.77 -1.00 0.00 0.00 179.01 179.67 2khq h SER 23 N 0.63 -0.14 -0.34 1.42 0.02 -1.99 -0.16 113.55 112.99 2khq h SER 23 Ca 0.46 -0.01 -0.10 0.00 -0.84 0.00 0.00 61.79 61.30 2khq h SER 23 Cb 0.82 0.04 -0.02 0.00 0.14 0.00 0.00 62.40 63.38 2khq h SER 23 CO -0.21 -0.08 -0.12 0.74 -1.14 0.00 0.00 176.83 176.02 2khq h THR 24 N -0.17 1.26 0.00 -2.27 2.02 -1.64 -2.16 112.91 109.94 2khq h THR 24 Ca -0.02 -1.18 0.02 0.00 0.77 0.00 0.00 66.41 66.00 2khq h THR 24 Cb 0.13 1.05 -0.02 0.00 -1.74 0.00 0.00 68.15 67.58 2khq h THR 24 CO 0.03 0.40 -0.11 0.11 0.37 0.00 0.00 175.52 176.32 2khq h LYS 25 N 0.71 -0.18 0.00 6.66 1.57 -0.65 -2.06 116.57 122.62 2khq h LYS 25 Ca 0.12 0.01 -0.03 0.00 -1.87 0.00 0.00 60.65 58.88 2khq h LYS 25 Cb 0.60 0.04 -0.00 0.00 0.08 0.00 0.00 32.23 32.95 2khq h LYS 25 CO 0.04 -0.12 -0.15 0.00 -0.57 0.00 0.00 179.45 178.65 2khq h ARG 26 N -0.19 0.00 0.22 3.15 3.08 -0.83 0.11 114.38 119.93 2khq h ARG 26 Ca 0.04 0.00 -0.01 0.00 0.07 0.00 0.00 59.98 60.08 2khq h ARG 26 Cb 0.23 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.29 2khq h ARG 26 CO -0.11 0.15 -0.11 0.45 -1.07 0.00 0.00 179.97 179.28 2khq h HIS 27 N 0.00 -0.28 -0.37 3.04 3.86 -0.79 0.22 115.15 120.83 2khq h HIS 27 Ca -0.00 -0.01 -0.02 0.00 -1.16 0.00 0.00 60.37 59.19 2khq h HIS 27 Cb 0.28 0.09 -0.02 0.00 1.06 0.00 0.00 27.41 28.82 2khq h HIS 27 CO 0.00 -0.13 0.17 1.88 0.86 0.00 0.00 177.93 180.71 2khq h TYR 28 N -0.36 0.54 -0.55 2.45 -1.99 -0.68 -0.19 116.97 116.19 2khq h TYR 28 Ca -0.03 -0.03 -0.04 0.00 2.00 0.00 0.00 58.73 60.62 2khq h TYR 28 Cb 0.28 -0.17 -0.02 0.00 2.00 0.00 0.00 36.73 38.82 2khq h TYR 28 CO -0.04 0.47 0.17 0.93 -0.00 0.00 0.00 178.16 179.68 2khq h GLU 29 N 0.45 0.85 -0.39 4.88 5.08 -0.78 0.20 114.58 124.88 2khq h GLU 29 Ca 0.13 -0.19 -0.12 0.00 -1.00 0.00 0.00 59.36 58.18 2khq h GLU 29 Cb 0.14 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.26 2khq h GLU 29 CO -0.01 0.78 -0.25 0.77 -1.00 0.00 0.00 179.01 179.29 2khq h SER 30 N 0.76 0.82 -0.79 1.42 0.02 -0.87 -1.07 113.55 113.85 2khq h SER 30 Ca 0.18 -0.31 0.01 0.00 -0.84 0.00 0.00 61.79 60.82 2khq h SER 30 Cb 0.28 -0.23 -0.04 0.00 0.14 0.00 0.00 62.40 62.56 2khq h SER 30 CO -0.01 1.04 0.52 0.00 -1.14 0.00 0.00 176.83 177.24 2khq h ALA 31 N 1.02 1.00 -0.27 3.77 0.00 -0.66 -1.55 119.26 122.56 2khq h ALA 31 Ca 0.09 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 2khq h ALA 31 Cb 0.78 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 2khq h ALA 31 CO 0.06 0.41 0.12 -0.92 0.00 0.00 0.00 179.25 178.92 2khq h TYR 32 N 1.06 0.37 -0.24 0.00 3.20 -0.13 -1.33 116.97 119.90 2khq h TYR 32 Ca 0.29 -0.00 -0.01 0.00 3.14 0.00 0.00 58.73 62.14 2khq h TYR 32 Cb -0.12 -0.12 -0.01 0.00 1.54 0.00 0.00 36.73 38.02 2khq h TYR 32 CO -0.02 0.29 0.10 0.87 -1.64 0.00 0.00 178.16 177.77 2khq h LYS 33 N 0.38 0.35 -0.35 1.82 1.79 -0.20 0.46 116.57 120.82 2khq h LYS 33 Ca 0.10 -0.06 -0.10 0.00 -2.18 0.00 0.00 60.65 58.40 2khq h LYS 33 Cb 0.07 -0.06 -0.01 0.00 -1.58 0.00 0.00 32.23 30.65 2khq h LYS 33 CO -0.01 0.38 -0.21 0.45 -1.08 0.00 0.00 179.45 178.98 2khq h HIS 34 N 0.24 0.76 -0.49 -1.35 3.86 -1.05 -1.60 115.15 115.52 2khq h HIS 34 Ca 0.08 -0.16 -0.12 0.00 -1.16 0.00 0.00 60.37 59.00 2khq h HIS 34 Cb 0.16 -0.19 -0.01 0.00 1.06 0.00 0.00 27.41 28.42 2khq h HIS 34 CO -0.01 0.83 -0.18 0.82 0.86 0.00 0.00 177.93 180.25 2khq h ILE 35 N 0.60 1.27 -0.03 2.45 2.04 -1.06 -1.80 117.51 120.98 2khq h ILE 35 Ca 0.09 -1.34 0.01 0.00 1.00 0.00 0.00 64.86 64.62 2khq h ILE 35 Cb 0.68 1.08 -0.00 0.00 -0.74 0.00 0.00 36.82 37.84 2khq h ILE 35 CO 0.05 0.46 0.02 0.50 0.00 0.00 0.00 178.15 179.19 2khq h LYS 36 N 0.86 0.00 0.16 2.37 1.63 0.47 0.36 116.57 122.42 2khq h LYS 36 Ca 0.12 -0.00 -0.28 0.00 -0.85 0.00 0.00 60.65 59.64 2khq h LYS 36 Cb 0.75 -0.00 0.01 0.00 -0.60 0.00 0.00 32.23 32.39 2khq h LYS 36 CO 0.06 0.00 -1.36 0.22 -3.45 0.00 0.00 179.45 174.92 2khq h ASP 37 N 0.00 0.53 0.00 4.20 3.58 -1.00 -3.36 116.42 120.37 2khq h ASP 37 Ca 0.02 -0.91 -0.08 0.00 0.42 0.00 0.00 57.03 56.48 2khq h ASP 37 Cb 0.06 -0.17 -0.01 0.00 1.72 0.00 0.00 39.33 40.92 2khq h ASP 37 CO -0.00 1.62 -0.61 0.45 -2.88 0.00 0.00 179.24 177.82 2khq h HIS 38 N -0.16 0.00 -1.86 0.28 3.86 -1.05 -3.39 115.15 112.83 2khq h HIS 38 Ca -0.27 0.00 -0.77 0.00 -1.16 0.00 0.00 60.37 58.17 2khq h HIS 38 Cb 1.87 0.00 -0.23 0.00 1.06 0.00 0.00 27.41 30.12 2khq h HIS 38 CO 0.14 0.70 1.37 1.19 0.86 0.00 0.00 177.93 182.19 2khq n PHE 39 N -4.58 2.68 0.30 2.45 3.72 0.12 -4.75 117.46 117.41 2khq n PHE 39 Ca -0.15 -2.57 -0.15 0.00 -0.05 0.00 0.00 57.45 54.53 2khq n PHE 39 Cb 0.41 -1.38 -0.08 0.00 -0.94 0.00 0.00 39.48 37.49 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 4.11 -0.75 -0.25 -1.08 3.08 -1.71 -3.28 114.38 114.50 2khq h ARG 40 Ca 0.58 0.05 -0.06 0.00 0.07 0.00 0.00 59.98 60.62 2khq h ARG 40 Cb 0.30 0.17 -0.03 0.00 0.08 0.00 0.00 29.97 30.49 2khq h ARG 40 CO 1.27 -0.44 -0.03 0.72 -1.07 0.00 0.00 179.97 180.42 2khq n HIS 41 N -5.34 0.84 -2.85 3.04 8.25 -1.26 -4.90 115.22 113.00 2khq n HIS 41 Ca -0.12 -1.13 -0.42 0.00 -0.26 0.00 0.00 57.72 55.79 2khq n HIS 41 Cb 0.34 -0.35 -0.04 0.00 1.12 0.00 0.00 29.99 31.07 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 -2.98 4.21 0.58 -0.41 2.47 -1.24 -4.98 119.74 117.40 2khq s LYS 42 Ca 0.41 1.03 -0.18 0.00 -1.56 0.00 0.00 55.97 55.68 2khq s LYS 42 Cb 0.35 -3.63 -0.04 0.00 -1.46 0.00 0.00 37.83 33.05 2khq s LYS 42 CO 0.05 -0.51 1.11 -0.51 0.16 0.00 0.00 175.35 175.65 2khq s LEU 43 N 2.82 3.62 0.38 5.43 1.43 -1.26 -0.10 118.68 131.00 2khq s LEU 43 Ca 0.37 2.09 0.07 0.00 -1.03 0.00 0.00 54.13 55.63 2khq s LEU 43 Cb -0.15 -4.57 0.79 0.00 0.03 0.00 0.00 46.19 42.29 2khq s LEU 43 CO 0.08 -1.33 1.97 0.25 0.23 0.00 0.00 176.35 177.55 2khq h LEU 44 N 0.79 0.61 0.00 1.79 5.85 -0.97 -0.63 115.31 122.76 2khq h LEU 44 Ca -0.49 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.24 2khq h LEU 44 Cb 1.25 -0.13 0.00 0.00 0.37 0.00 0.00 40.66 42.15 2khq h LEU 44 CO 0.56 0.39 -0.09 2.29 -0.34 0.00 0.00 178.44 181.26 2khq n LYS 45 N -4.48 0.00 -0.27 1.25 2.85 -1.26 -3.57 118.16 112.68 2khq n LYS 45 Ca 0.10 0.00 0.12 0.00 -1.05 0.00 0.00 58.31 57.48 2khq n LYS 45 Cb 0.23 -1.50 0.27 0.00 -0.65 0.00 0.00 35.03 33.38 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 -1.51 3.58 -4.55 -5.58 2.03 -0.25 -4.82 116.55 105.45 2khq n ASP 46 Ca 0.07 -1.99 -0.41 0.00 0.52 0.00 0.00 54.79 52.98 2khq n ASP 46 Cb 0.34 -0.36 -0.03 0.00 -0.72 0.00 0.00 41.12 40.35 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 -1.28 3.77 0.55 5.18 -1.09 -1.22 -4.89 121.20 122.23 2khq s ILE 47 Ca 0.43 0.10 -0.08 0.00 -2.23 0.00 0.00 60.65 58.88 2khq s ILE 47 Cb 0.24 -4.96 -0.03 0.00 -1.58 0.00 0.00 42.46 36.13 2khq s ILE 47 CO 0.32 -1.88 0.90 -0.54 -1.23 0.00 0.00 174.94 172.51 2khq s LYS 48 N 5.54 3.50 0.26 2.79 3.01 -1.26 -4.61 119.74 128.97 2khq s LYS 48 Ca 0.38 0.41 -0.04 0.00 -1.01 0.00 0.00 55.97 55.70 2khq s LYS 48 Cb -0.06 -2.24 0.31 0.00 -1.01 0.00 0.00 37.83 34.83 2khq s LYS 48 CO 0.08 -0.41 1.87 0.00 0.51 0.00 0.00 175.35 177.40 2khq h ARG 49 N -0.05 1.10 -0.39 1.68 3.08 -1.91 0.85 114.38 118.74 2khq h ARG 49 Ca -0.46 -0.14 -0.14 0.00 0.07 0.00 0.00 59.98 59.31 2khq h ARG 49 Cb 1.20 -0.21 -0.01 0.00 0.08 0.00 0.00 29.97 31.04 2khq h ARG 49 CO 0.62 0.84 -0.30 1.79 -1.07 0.00 0.00 179.97 181.85 2khq h THR 50 N 1.10 1.28 -0.12 2.04 1.35 -1.94 -0.35 112.91 116.27 2khq h THR 50 Ca 0.27 -1.46 0.01 0.00 -0.55 0.00 0.00 66.41 64.67 2khq h THR 50 Cb 0.08 1.34 -0.01 0.00 -1.73 0.00 0.00 68.15 67.84 2khq h THR 50 CO -0.04 0.49 0.06 -0.33 -0.25 0.00 0.00 175.52 175.46 2khq h GLU 51 N 0.71 0.14 -0.79 4.72 4.39 -1.81 -0.54 114.58 121.40 2khq h GLU 51 Ca 0.07 -0.01 -0.04 0.00 0.34 0.00 0.00 59.36 59.72 2khq h GLU 51 Cb 0.88 -0.03 -0.04 0.00 -0.10 0.00 0.00 28.75 29.46 2khq h GLU 51 CO 0.08 0.09 0.33 -0.92 -1.16 0.00 0.00 179.01 177.43 2khq h TYR 52 N 0.14 1.18 -0.45 4.33 3.20 -0.79 -2.41 116.97 122.17 2khq h TYR 52 Ca 0.05 -0.08 -0.09 0.00 3.14 0.00 0.00 58.73 61.75 2khq h TYR 52 Cb 0.00 -0.36 -0.01 0.00 1.54 0.00 0.00 36.73 37.90 2khq h TYR 52 CO -0.08 0.89 -0.06 0.37 -1.64 0.00 0.00 178.16 177.63 2khq h GLN 53 N 1.14 0.84 -0.82 1.82 5.75 -0.76 -1.71 115.11 121.38 2khq h GLN 53 Ca 0.27 -0.30 0.07 0.00 -0.15 0.00 0.00 58.65 58.54 2khq h GLN 53 Cb 0.19 -0.06 -0.05 0.00 1.07 0.00 0.00 27.48 28.63 2khq h GLN 53 CO -0.02 0.93 0.53 0.87 -2.65 0.00 0.00 178.83 178.49 2khq h LYS 54 N 0.68 0.83 -0.46 1.69 6.56 -0.82 0.39 116.57 125.44 2khq h LYS 54 Ca 0.12 -0.05 -0.05 0.00 -1.06 0.00 0.00 60.65 59.61 2khq h LYS 54 Cb 0.59 -0.19 -0.02 0.00 -0.57 0.00 0.00 32.23 32.04 2khq h LYS 54 CO 0.04 0.55 0.11 0.35 -2.06 0.00 0.00 179.45 178.43 2khq h PHE 55 N 0.85 0.78 -0.34 -1.35 3.57 -1.06 -2.74 116.94 116.66 2khq h PHE 55 Ca 0.36 -0.10 -0.13 0.00 3.53 0.00 0.00 57.97 61.64 2khq h PHE 55 Cb 0.29 -0.22 -0.01 0.00 2.79 0.00 0.00 35.95 38.80 2khq h PHE 55 CO -0.00 0.72 -0.30 -0.07 -2.23 0.00 0.00 178.31 176.43 2khq h LEU 56 N 0.62 0.74 -0.33 0.59 3.38 -0.25 -2.17 115.31 117.89 2khq h LEU 56 Ca 0.14 -0.30 0.05 0.00 0.09 0.00 0.00 57.88 57.87 2khq h LEU 56 Cb 0.34 -0.21 -0.05 0.00 0.09 0.00 0.00 40.66 40.83 2khq h LEU 56 CO 0.00 0.99 0.02 0.78 0.09 0.00 0.00 178.44 180.33 2khq h ASN 57 N 0.61 -0.08 -0.89 -0.43 2.35 -0.20 0.35 115.58 117.28 2khq h ASN 57 Ca 0.07 0.07 -0.02 0.00 -0.55 0.00 0.00 56.30 55.87 2khq h ASN 57 Cb 0.82 0.11 -0.04 0.00 0.05 0.00 0.00 38.32 39.26 2khq h ASN 57 CO 0.07 -0.01 0.47 -0.08 -1.65 0.00 0.00 177.43 176.24 2khq h GLU 58 N 0.12 1.26 -0.17 0.81 4.57 -1.30 -2.36 114.58 117.51 2khq h GLU 58 Ca 0.16 -0.16 -0.17 0.00 -1.18 0.00 0.00 59.36 58.02 2khq h GLU 58 Cb 0.20 -0.24 -0.01 0.00 -0.16 0.00 0.00 28.75 28.55 2khq h GLU 58 CO -0.25 0.93 -0.58 -0.92 -1.18 0.00 0.00 179.01 177.01 2khq h TYR 59 N 1.26 0.69 0.00 0.92 3.20 -0.71 -2.88 116.97 119.45 2khq h TYR 59 Ca 0.31 -0.26 0.00 0.00 3.14 0.00 0.00 58.73 61.93 2khq h TYR 59 Cb 0.05 -0.13 0.00 0.00 1.54 0.00 0.00 36.73 38.19 2khq h TYR 59 CO 0.01 1.00 0.00 0.41 -1.64 0.00 0.00 178.16 177.94 2khq n GLY 60 N 0.31 -1.29 0.01 1.82 0.00 0.12 -0.38 105.19 105.78 2khq n GLY 60 Ca -0.03 -0.11 0.12 0.00 0.00 0.00 0.00 46.02 46.00 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 -1.40 0.54 -0.00 0.99 4.77 -0.92 -1.68 117.00 119.30 2khq n LEU 61 Ca 0.09 0.02 -0.01 0.00 -0.03 0.00 0.00 56.01 56.09 2khq n LEU 61 Cb 0.26 -0.23 -0.00 0.00 -2.33 0.00 0.00 43.42 41.12 2khq n LEU 61 CO 0.22 0.10 -0.53 0.35 -1.33 0.00 0.00 177.39 176.21 2khq n THR 62 N -1.61 0.05 -3.74 -5.08 -2.24 -0.93 -4.74 114.28 95.99 2khq n THR 62 Ca 0.05 -0.02 -0.22 0.00 -2.27 0.00 0.00 64.05 61.59 2khq n THR 62 Cb 0.35 -0.61 -0.04 0.00 -2.10 0.00 0.00 70.33 67.93 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 -2.02 2.57 0.91 4.78 3.76 0.49 -5.03 115.29 120.75 2khq s HIS 63 Ca -0.01 -0.55 -0.11 0.00 -0.15 0.00 0.00 55.06 54.24 2khq s HIS 63 Cb 0.00 -2.10 0.20 0.00 1.11 0.00 0.00 32.58 31.80 2khq s HIS 63 CO 0.02 -0.08 1.23 0.43 -0.85 0.00 0.00 174.74 175.49 2khq n SER 64 N -1.49 0.56 -0.05 1.40 7.64 -1.26 -4.64 113.62 115.78 2khq n SER 64 Ca 0.02 -1.73 -0.13 0.00 1.01 0.00 0.00 58.87 58.04 2khq n SER 64 Cb 0.63 -0.90 -0.07 0.00 -1.01 0.00 0.00 64.21 62.86 2khq n SER 64 CO 0.00 0.00 0.00 0.22 -3.01 0.00 0.00 175.04 172.25 2khq h TYR 65 N -1.36 0.31 -0.44 1.43 3.20 -1.96 -2.73 116.97 115.42 2khq h TYR 65 Ca -0.40 -0.08 -0.07 0.00 3.14 0.00 0.00 58.73 61.32 2khq h TYR 65 Cb 1.22 -0.07 -0.02 0.00 1.54 0.00 0.00 36.73 39.40 2khq h TYR 65 CO 0.00 0.61 -0.00 1.49 -1.64 0.00 0.00 178.16 178.61 2khq h GLU 66 N -0.08 0.72 -0.16 1.82 4.81 -1.97 0.32 114.58 120.04 2khq h GLU 66 Ca 0.03 -0.18 -0.00 0.00 -0.13 0.00 0.00 59.36 59.07 2khq h GLU 66 Cb 0.52 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.81 2khq h GLU 66 CO 0.02 0.74 0.09 1.15 -0.73 0.00 0.00 179.01 180.28 2khq h THR 67 N 0.68 1.08 -0.08 0.32 2.02 -1.93 0.33 112.91 115.32 2khq h THR 67 Ca 0.14 -0.22 -0.17 0.00 0.77 0.00 0.00 66.41 66.93 2khq h THR 67 Cb 0.42 0.94 -0.01 0.00 -1.74 0.00 0.00 68.15 67.77 2khq h THR 67 CO 0.02 0.08 -0.66 -0.29 0.37 0.00 0.00 175.52 175.03 2khq h ILE 68 N 0.17 1.38 -0.02 3.11 2.10 -1.21 -1.04 117.51 122.01 2khq h ILE 68 Ca 0.06 -2.07 0.00 0.00 1.08 0.00 0.00 64.86 63.93 2khq h ILE 68 Cb 0.04 2.05 -0.00 0.00 -1.09 0.00 0.00 36.82 37.82 2khq h ILE 68 CO -0.01 0.62 0.01 -0.09 -1.08 0.00 0.00 178.15 177.60 2khq h ARG 69 N 0.24 0.02 -0.26 2.19 2.43 -0.00 0.12 114.38 119.12 2khq h ARG 69 Ca -0.02 -0.00 -0.14 0.00 -0.81 0.00 0.00 59.98 59.01 2khq h ARG 69 Cb 1.21 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 30.75 2khq h ARG 69 CO 0.11 0.03 -0.42 0.87 -1.51 0.00 0.00 179.97 179.05 2khq h LYS 70 N 0.01 0.64 0.00 0.20 1.57 -0.35 -0.18 116.57 118.46 2khq h LYS 70 Ca 0.01 -0.34 0.03 0.00 -1.87 0.00 0.00 60.65 58.48 2khq h LYS 70 Cb 0.01 0.01 -0.04 0.00 0.08 0.00 0.00 32.23 32.29 2khq h LYS 70 CO -0.00 0.94 -0.25 1.25 -0.57 0.00 0.00 179.45 180.82 2khq h LEU 71 N 0.52 -0.73 -1.32 2.94 5.85 -0.96 0.13 115.31 121.74 2khq h LEU 71 Ca 0.04 0.10 0.04 0.00 0.84 0.00 0.00 57.88 58.90 2khq h LEU 71 Cb 0.95 0.30 -0.04 0.00 0.37 0.00 0.00 40.66 42.23 2khq h LEU 71 CO 0.09 -0.32 0.49 -1.13 -0.34 0.00 0.00 178.44 177.23 2khq h ASN 72 N -0.38 0.76 -0.19 1.25 -1.24 -0.59 -1.79 115.58 113.39 2khq h ASN 72 Ca 0.06 -0.00 -0.01 0.00 0.71 0.00 0.00 56.30 57.05 2khq h ASN 72 Cb 0.47 -0.17 -0.01 0.00 0.73 0.00 0.00 38.32 39.34 2khq h ASN 72 CO -0.22 0.51 0.06 -1.28 -1.29 0.00 0.00 177.43 175.22 2khq h SER 73 N 0.87 0.28 -0.21 1.15 0.87 -0.17 0.17 113.55 116.51 2khq h SER 73 Ca 0.30 -0.20 0.03 0.00 -1.23 0.00 0.00 61.79 60.69 2khq h SER 73 Cb 0.11 -0.07 -0.03 0.00 -0.44 0.00 0.00 62.40 61.97 2khq h SER 73 CO -0.09 0.40 0.05 1.88 -0.53 0.00 0.00 176.83 178.54 2khq h TYR 74 N 0.14 0.09 -0.76 2.24 0.05 -0.21 0.24 116.97 118.76 2khq h TYR 74 Ca 0.06 0.01 -0.04 0.00 0.05 0.00 0.00 58.73 58.82 2khq h TYR 74 Cb 0.22 -0.01 -0.03 0.00 1.01 0.00 0.00 36.73 37.92 2khq h TYR 74 CO -0.00 0.03 0.34 0.82 -1.05 0.00 0.00 178.16 178.30 2khq h ILE 75 N 0.14 1.25 -0.28 -2.88 2.04 -1.26 0.32 117.51 116.84 2khq h ILE 75 Ca 0.10 -0.74 0.03 0.00 1.00 0.00 0.00 64.86 65.25 2khq h ILE 75 Cb 0.08 0.32 -0.03 0.00 -0.74 0.00 0.00 36.82 36.46 2khq h ILE 75 CO -0.12 0.31 0.09 -0.09 0.00 0.00 0.00 178.15 178.33 2khq h ARG 76 N 1.08 0.20 -0.33 2.37 2.43 0.09 0.15 114.38 120.38 2khq h ARG 76 Ca 0.26 -0.01 -0.06 0.00 -0.81 0.00 0.00 59.98 59.36 2khq h ARG 76 Cb 0.16 -0.05 -0.02 0.00 -0.42 0.00 0.00 29.97 29.65 2khq h ARG 76 CO -0.03 0.13 -0.03 -0.91 -1.51 0.00 0.00 179.97 177.62 2khq h ASN 77 N 0.21 0.49 -0.37 -3.80 4.21 -0.08 0.31 115.58 116.56 2khq h ASN 77 Ca 0.12 -0.10 -0.09 0.00 1.21 0.00 0.00 56.30 57.44 2khq h ASN 77 Cb 0.10 -0.13 -0.01 0.00 -1.12 0.00 0.00 38.32 37.16 2khq h ASN 77 CO -0.14 0.58 -0.13 0.00 -1.29 0.00 0.00 177.43 176.46 2khq h ALA 78 N 1.48 0.51 -0.42 -0.83 0.00 -0.29 0.17 119.26 119.87 2khq h ALA 78 Ca 0.10 -0.33 -0.13 0.00 0.00 0.00 0.00 54.91 54.56 2khq h ALA 78 Cb 0.37 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 2khq h ALA 78 CO 0.02 0.40 -0.24 0.74 0.00 0.00 0.00 179.25 180.17 2khq h PHE 79 N 0.52 0.99 -0.56 0.00 0.04 -0.76 -1.44 116.94 115.73 2khq h PHE 79 Ca 0.09 -0.24 -0.06 0.00 2.80 0.00 0.00 57.97 60.56 2khq h PHE 79 Cb 0.65 -0.23 -0.02 0.00 2.20 0.00 0.00 35.95 38.55 2khq h PHE 79 CO 0.05 1.01 0.10 0.22 -0.60 0.00 0.00 178.31 179.09 2khq h ASP 80 N 0.75 0.84 0.41 2.17 3.58 -0.75 0.28 116.42 123.70 2khq h ASP 80 Ca 0.10 -0.17 -0.02 0.00 0.42 0.00 0.00 57.03 57.36 2khq h ASP 80 Cb 0.78 -0.22 0.00 0.00 1.72 0.00 0.00 39.33 41.61 2khq h ASP 80 CO 0.06 0.85 -0.22 -0.78 -2.88 0.00 0.00 179.24 176.27 2khq h ASP 81 N 0.85 -0.53 -0.11 2.28 3.58 -0.48 -0.87 116.42 121.14 2khq h ASP 81 Ca 0.18 0.03 0.02 0.00 0.42 0.00 0.00 57.03 57.68 2khq h ASP 81 Cb 0.36 0.15 -0.02 0.00 1.72 0.00 0.00 39.33 41.54 2khq h ASP 81 CO 0.01 -0.36 -0.04 0.00 -2.88 0.00 0.00 179.24 175.97 2khq h ALA 82 N -0.01 0.06 -0.36 -0.78 0.00 -0.81 -1.94 119.26 115.42 2khq h ALA 82 Ca -0.05 0.04 -0.07 0.00 0.00 0.00 0.00 54.91 54.83 2khq h ALA 82 Cb 0.46 0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.34 2khq h ALA 82 CO 0.07 -0.50 -0.09 0.97 0.00 0.00 0.00 179.25 179.71 2khq h ILE 83 N -0.02 1.24 0.00 0.00 2.10 -0.46 0.39 117.51 120.76 2khq h ILE 83 Ca 0.06 -1.03 -0.07 0.00 1.08 0.00 0.00 64.86 64.89 2khq h ILE 83 Cb 0.10 1.06 -0.01 0.00 -1.09 0.00 0.00 36.82 36.89 2khq h ILE 83 CO -0.12 0.35 -0.33 -0.74 -1.08 0.00 0.00 178.15 176.22 2khq h HIS 84 N 0.56 0.00 -0.02 2.19 2.76 -0.79 -2.11 115.15 117.74 2khq h HIS 84 Ca 0.10 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.27 2khq h HIS 84 Cb 0.49 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.45 2khq h HIS 84 CO 0.02 0.33 -0.14 0.39 -1.30 0.00 0.00 177.93 177.23 2khq n GLU 85 N -4.05 1.59 -1.12 5.26 -0.58 -0.76 -4.92 120.64 116.05 2khq n GLU 85 Ca -0.02 -1.14 0.00 0.00 -0.42 0.00 0.00 57.16 55.58 2khq n GLU 85 Cb 0.38 -1.48 0.00 0.00 -0.57 0.00 0.00 31.44 29.77 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 1.30 0.40 0.07 0.62 0.00 -0.64 -4.96 105.19 101.99 2khq n GLY 86 Ca 0.14 -1.03 -0.13 0.00 0.00 0.00 0.00 46.02 45.00 2khq n GLY 86 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 2khq h TYR 87 N 0.00 -0.04 -3.54 1.61 5.03 -0.48 -3.48 116.97 116.07 2khq h TYR 87 Ca 0.00 -0.00 -0.25 0.00 2.58 0.00 0.00 58.73 61.06 2khq h TYR 87 Cb 0.15 0.01 -0.06 0.00 1.55 0.00 0.00 36.73 38.38 2khq h TYR 87 CO 0.00 0.59 -0.23 1.33 -1.32 0.00 0.00 178.16 178.53 2khq n VAL 88 N -4.79 0.00 -1.90 1.81 0.24 -1.23 -4.98 118.33 107.48 2khq n VAL 88 Ca -0.09 -1.22 0.01 0.00 -2.04 0.00 0.00 64.34 61.01 2khq n VAL 88 Cb 0.32 0.57 0.01 0.00 -1.47 0.00 0.00 33.84 33.28 2khq n VAL 88 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2khq n ILE 89 N -0.35 0.19 -3.36 1.34 0.13 -1.26 -4.15 119.36 111.90 2khq n ILE 89 Ca 0.02 -0.23 -0.39 0.00 -1.10 0.00 0.00 62.75 61.06 2khq n ILE 89 Cb 0.30 0.43 -0.09 0.00 -0.84 0.00 0.00 39.64 39.45 2khq n ILE 89 CO 0.00 0.00 0.00 -0.54 2.80 0.00 0.00 176.55 178.81 2khq s LYS 90 N -0.29 4.05 -0.48 9.51 -0.14 -1.26 -5.02 119.74 126.11 2khq s LYS 90 Ca 0.03 0.11 0.03 0.00 -1.36 0.00 0.00 55.97 54.78 2khq s LYS 90 Cb 0.03 -3.64 0.13 0.00 -1.68 0.00 0.00 37.83 32.67 2khq s LYS 90 CO 0.00 -0.26 0.24 -0.80 -0.76 0.00 0.00 175.35 173.78 2khq s ASN 91 N 1.54 4.13 0.00 2.83 -0.87 -1.26 -4.92 114.94 116.39 2khq s ASN 91 Ca 0.17 -2.83 0.28 0.00 -1.57 0.00 0.00 52.86 48.90 2khq s ASN 91 Cb -0.16 -1.45 1.07 0.00 -0.02 0.00 0.00 41.25 40.70 2khq s ASN 91 CO 0.09 -0.25 1.76 -0.81 -2.57 0.00 0.00 177.10 175.32 2khq n PRO 92 N 3.33 0.94 0.13 -0.60 -0.04 -1.26 -4.18 135.00 133.32 2khq n PRO 92 Ca 0.06 -0.45 0.13 0.00 -0.04 0.00 0.00 63.50 63.20 2khq n PRO 92 Cb 0.33 -1.49 0.45 0.00 -0.04 0.00 0.00 33.50 32.76 2khq n PRO 92 CO 0.00 0.00 0.00 1.79 -0.04 0.00 0.00 175.50 177.25 2khq h THR 93 N 1.09 0.00 0.39 0.52 1.35 -1.95 -3.24 112.91 111.07 2khq h THR 93 Ca 0.00 -0.38 -0.02 0.00 -0.55 0.00 0.00 66.41 65.47 2khq h THR 93 Cb 0.41 1.25 0.00 0.00 -1.73 0.00 0.00 68.15 68.08 2khq h THR 93 CO 0.00 0.00 -0.19 0.22 -0.25 0.00 0.00 175.52 175.30 2khq h TYR 94 N 0.00 -0.48 -0.27 4.73 3.20 -1.99 -2.97 116.97 119.18 2khq h TYR 94 Ca 0.00 -0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.86 2khq h TYR 94 Cb 0.56 0.16 0.00 0.00 1.54 0.00 0.00 36.73 38.99 2khq h TYR 94 CO 0.00 -0.30 0.00 1.17 -1.64 0.00 0.00 178.16 177.39 2khq n LYS 95 N -5.31 1.65 -2.43 1.82 3.00 -1.22 -4.72 118.16 110.95 2khq n LYS 95 Ca -0.11 -1.01 -0.39 0.00 -0.00 0.00 0.00 58.31 56.81 2khq n LYS 95 Cb 0.22 -1.23 -0.03 0.00 0.00 0.00 0.00 35.03 33.99 2khq n LYS 95 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 2khq s ALA 96 N -1.64 2.52 -0.27 3.14 0.00 -1.12 -4.89 121.76 119.50 2khq s ALA 96 Ca 0.20 -1.66 -0.18 0.00 0.00 0.00 0.00 51.96 50.32 2khq s ALA 96 Cb 0.10 -4.41 -0.03 0.00 0.00 0.00 0.00 23.12 18.78 2khq s ALA 96 CO 0.14 -3.70 0.50 -1.83 0.00 0.00 0.00 175.76 170.86 2khq s GLU 97 N 5.76 4.01 -1.35 0.00 -1.05 -1.26 -4.98 118.70 119.83 2khq s GLU 97 Ca 0.48 0.23 -0.16 0.00 -0.15 0.00 0.00 54.97 55.37 2khq s GLU 97 Cb -0.05 -3.67 0.07 0.00 -0.44 0.00 0.00 34.13 30.04 2khq s GLU 97 CO 0.03 -0.38 1.89 1.28 0.95 0.00 0.00 175.26 179.03 2khq n LEU 98 N 5.54 5.67 -4.40 1.83 4.77 -1.26 -4.89 117.00 124.27 2khq n LEU 98 Ca -0.05 -4.06 -0.44 0.00 -0.03 0.00 0.00 56.01 51.42 2khq n LEU 98 Cb 0.50 -1.70 -0.06 0.00 -2.33 0.00 0.00 43.42 39.83 2khq n LEU 98 CO 0.40 0.56 0.24 -2.28 -1.33 0.00 0.00 177.39 174.99 2khq s HIS 99 N 3.52 3.12 -0.64 -1.77 2.46 -1.26 -5.01 115.29 115.71 2khq s HIS 99 Ca 0.50 -0.84 -0.18 0.00 0.47 0.00 0.00 55.06 55.01 2khq s HIS 99 Cb 0.07 -3.57 0.12 0.00 -0.13 0.00 0.00 32.58 29.07 2khq s HIS 99 CO 0.02 -1.02 0.73 0.00 -2.47 0.00 0.00 174.74 171.99 2khq s ALA 100 N 2.23 3.49 0.20 1.58 0.00 -1.26 -4.58 121.76 123.42 2khq s ALA 100 Ca 0.10 -2.40 0.35 0.00 0.00 0.00 0.00 51.96 50.00 2khq s ALA 100 Cb -0.23 -3.55 1.69 0.00 0.00 0.00 0.00 23.12 21.03 2khq s ALA 100 CO 0.08 -2.37 2.06 1.03 0.00 0.00 0.00 175.76 176.55 2khq h SER 101 N 9.00 0.00 -0.14 0.00 0.87 -1.65 -2.44 113.55 119.20 2khq h SER 101 Ca -0.22 0.00 -0.04 0.00 -1.23 0.00 0.00 61.79 60.30 2khq h SER 101 Cb 1.08 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 63.02 2khq h SER 101 CO 1.06 0.00 -0.01 0.58 -0.53 0.00 0.00 176.83 177.94 2khq h VAL 102 N 0.00 1.16 0.00 2.23 2.07 -1.81 -3.26 116.25 116.64 2khq h VAL 102 Ca 0.00 -0.64 -0.06 0.00 0.82 0.00 0.00 66.70 66.82 2khq h VAL 102 Cb 0.25 0.98 -0.14 0.00 -1.52 0.00 0.00 31.29 30.87 2khq h VAL 102 CO 0.00 0.21 -0.61 0.00 0.02 0.00 0.00 177.57 177.19 2khq n LEU 103 N -4.33 1.54 -4.57 2.57 -0.00 -0.94 -5.02 117.00 106.25 2khq n LEU 103 Ca 0.01 -2.55 -0.40 0.00 -0.00 0.00 0.00 56.01 53.06 2khq n LEU 103 Cb 0.21 -0.23 -0.03 0.00 -0.00 0.00 0.00 43.42 43.38 2khq n LEU 103 CO 0.38 0.76 1.56 -0.70 -0.00 0.00 0.00 177.39 179.38 2khq s GLU 104 N -1.42 2.91 -0.18 1.47 2.12 -1.08 -4.96 118.70 117.55 2khq s GLU 104 Ca 0.28 0.89 -0.07 0.00 0.36 0.00 0.00 54.97 56.43 2khq s GLU 104 Cb 0.29 -4.30 -0.04 0.00 0.26 0.00 0.00 34.13 30.34 2khq s GLU 104 CO -0.08 -2.39 0.07 -1.58 -0.54 0.00 0.00 175.26 170.74 2khq s HIS 105 N 8.18 3.27 0.00 5.30 5.65 -1.26 -5.04 115.29 131.39 2khq s HIS 105 Ca 0.71 0.11 0.00 0.00 0.25 0.00 0.00 55.06 56.13 2khq s HIS 105 Cb -0.16 -2.07 0.00 0.00 -1.18 0.00 0.00 32.58 29.17 2khq s HIS 105 CO 0.25 0.20 0.00 1.58 -0.65 0.00 0.00 174.74 176.12 2khq n HIS 106 N 3.43 0.00 0.00 3.88 -0.00 -1.26 -5.10 115.22 116.17 2khq n HIS 106 Ca -0.17 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.01 2khq n HIS 106 Cb 0.52 -0.18 0.00 0.00 -0.12 0.00 0.00 29.99 30.21 2khq n HIS 106 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38 2khq n HIS 107 N -1.32 0.00 -1.59 1.57 -0.00 -1.26 -5.10 115.22 107.51 2khq n HIS 107 Ca 0.00 0.00 -0.46 0.00 0.46 0.00 0.00 57.72 57.72 2khq n HIS 107 Cb 0.00 0.00 -0.04 0.00 -0.12 0.00 0.00 29.99 29.83 2khq n HIS 107 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52 2khq n HIS 108 N -0.33 2.05 -3.97 1.57 8.25 -1.26 -4.92 115.22 116.62 2khq n HIS 108 Ca 0.00 -0.05 -0.09 0.00 -0.26 0.00 0.00 57.72 57.32 2khq n HIS 108 Cb 0.00 -2.68 -0.10 0.00 1.12 0.00 0.00 29.99 28.33 2khq n HIS 108 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 2khq s HIS 109 N 6.63 0.27 -2.76 4.41 -0.00 -1.26 -5.35 115.29 117.23 2khq s HIS 109 Ca 0.99 -0.61 0.26 0.00 -0.00 0.00 0.00 55.06 55.70 2khq s HIS 109 Cb -0.54 -0.20 0.60 0.00 -0.00 0.00 0.00 32.58 32.44 2khq s HIS 109 CO 0.43 -0.33 1.49 0.72 -0.00 0.00 0.00 174.74 177.05