#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 5.25 0.42 2.02 2.07 -1.26 -4.93 121.20 124.78 2khq s ILE 2 Ca 0.00 -0.54 -0.26 0.00 -1.41 0.00 0.00 60.65 58.45 2khq s ILE 2 Cb 0.00 -3.75 -0.09 0.00 0.13 0.00 0.00 42.46 38.75 2khq s ILE 2 CO 0.00 -0.17 1.36 0.42 -1.91 0.00 0.00 174.94 174.64 2khq s THR 3 N -1.84 2.37 0.19 4.00 -4.23 -1.26 -0.97 115.64 113.90 2khq s THR 3 Ca 0.37 0.33 -0.12 0.00 -1.18 0.00 0.00 61.69 61.10 2khq s THR 3 Cb -0.11 -3.20 0.12 0.00 1.34 0.00 0.00 72.50 70.65 2khq s THR 3 CO 0.29 0.05 1.84 0.15 -0.54 0.00 0.00 174.62 176.41 2khq h PHE 4 N 2.53 0.87 0.52 3.99 3.57 -0.70 -0.00 116.94 127.71 2khq h PHE 4 Ca -0.50 0.01 -0.02 0.00 3.53 0.00 0.00 57.97 60.98 2khq h PHE 4 Cb 1.25 -0.29 -0.00 0.00 2.79 0.00 0.00 35.95 39.70 2khq h PHE 4 CO 0.52 0.57 -0.31 0.00 -2.23 0.00 0.00 178.31 176.86 2khq h ALA 5 N 1.22 -0.79 -0.37 2.41 0.00 -1.78 0.13 119.26 120.08 2khq h ALA 5 Ca 0.24 -0.16 -0.04 0.00 0.00 0.00 0.00 54.91 54.95 2khq h ALA 5 Cb -0.06 0.39 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 2khq h ALA 5 CO -0.05 -0.96 0.05 0.22 0.00 0.00 0.00 179.25 178.51 2khq h ASP 6 N -0.79 0.51 -0.39 0.00 3.58 -1.86 -2.15 116.42 115.32 2khq h ASP 6 Ca -0.06 -0.08 -0.04 0.00 0.42 0.00 0.00 57.03 57.26 2khq h ASP 6 Cb 0.64 -0.13 -0.02 0.00 1.72 0.00 0.00 39.33 41.54 2khq h ASP 6 CO 0.06 0.55 0.08 0.22 -2.88 0.00 0.00 179.24 177.27 2khq h TYR 7 N 0.54 0.67 -0.16 0.28 3.20 -0.73 -0.49 116.97 120.28 2khq h TYR 7 Ca 0.12 -0.09 0.02 0.00 3.14 0.00 0.00 58.73 61.92 2khq h TYR 7 Cb 0.27 -0.19 -0.02 0.00 1.54 0.00 0.00 36.73 38.34 2khq h TYR 7 CO 0.01 0.66 0.05 0.35 -1.64 0.00 0.00 178.16 177.59 2khq h PHE 8 N 0.49 0.09 -0.30 -3.82 3.57 -0.11 0.41 116.94 117.28 2khq h PHE 8 Ca 0.12 0.01 -0.16 0.00 3.53 0.00 0.00 57.97 61.47 2khq h PHE 8 Cb 0.34 -0.02 -0.01 0.00 2.79 0.00 0.00 35.95 39.06 2khq h PHE 8 CO 0.02 0.05 -0.46 -0.92 -2.23 0.00 0.00 178.31 174.77 2khq h TYR 9 N 0.13 0.94 -0.13 0.41 3.20 -1.47 -1.16 116.97 118.89 2khq h TYR 9 Ca 0.07 -0.30 0.01 0.00 3.14 0.00 0.00 58.73 61.64 2khq h TYR 9 Cb 0.04 -0.19 -0.01 0.00 1.54 0.00 0.00 36.73 38.11 2khq h TYR 9 CO -0.11 1.08 0.07 0.37 -1.64 0.00 0.00 178.16 177.93 2khq h GLN 10 N 0.62 0.15 -0.68 1.82 5.75 -0.69 0.11 115.11 122.18 2khq h GLN 10 Ca 0.04 -0.01 0.06 0.00 -0.15 0.00 0.00 58.65 58.59 2khq h GLN 10 Cb 1.02 -0.03 -0.06 0.00 1.07 0.00 0.00 27.48 29.48 2khq h GLN 10 CO 0.10 0.10 0.39 2.35 -2.65 0.00 0.00 178.83 179.11 2khq h TRP 11 N 0.15 0.71 -0.15 3.99 7.01 -0.09 -1.11 115.95 126.45 2khq h TRP 11 Ca 0.05 0.03 -0.00 0.00 2.11 0.00 0.00 58.89 61.08 2khq h TRP 11 Cb -0.00 -0.22 -0.01 0.00 -2.10 0.00 0.00 29.16 26.83 2khq h TRP 11 CO -0.08 0.34 0.10 -0.92 -2.79 0.00 0.00 178.44 175.08 2khq h TYR 12 N 0.71 0.20 -0.55 2.65 3.20 -0.63 -0.31 116.97 122.23 2khq h TYR 12 Ca 0.31 0.00 0.04 0.00 3.14 0.00 0.00 58.73 62.22 2khq h TYR 12 Cb 0.18 -0.07 -0.04 0.00 1.54 0.00 0.00 36.73 38.35 2khq h TYR 12 CO -0.07 0.16 0.30 1.49 -1.64 0.00 0.00 178.16 178.40 2khq h GLU 13 N 0.18 0.57 -0.11 1.82 4.22 -0.33 0.45 114.58 121.39 2khq h GLU 13 Ca 0.06 -0.03 -0.09 0.00 0.08 0.00 0.00 59.36 59.37 2khq h GLU 13 Cb 0.01 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.12 2khq h GLU 13 CO -0.01 0.38 -0.36 0.28 -2.18 0.00 0.00 179.01 177.12 2khq h VAL 14 N 0.59 1.28 0.00 0.32 2.07 -1.02 -3.37 116.25 116.13 2khq h VAL 14 Ca 0.23 -1.37 0.00 0.00 0.82 0.00 0.00 66.70 66.38 2khq h VAL 14 Cb 0.10 1.60 0.00 0.00 -1.52 0.00 0.00 31.29 31.47 2khq h VAL 14 CO -0.14 0.41 0.00 0.59 0.02 0.00 0.00 177.57 178.45 2khq n ASN 15 N -4.07 0.00 0.08 0.57 3.02 -0.15 -4.82 115.26 109.89 2khq n ASN 15 Ca -0.01 0.00 0.13 0.00 -0.03 0.00 0.00 54.58 54.66 2khq n ASN 15 Cb 0.43 -0.18 0.31 0.00 -0.61 0.00 0.00 39.78 39.74 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 -2.04 0.26 -0.05 3.52 4.76 0.02 -4.15 118.16 120.48 2khq n LYS 16 Ca 0.00 0.15 -0.08 0.00 -2.87 0.00 0.00 58.31 55.51 2khq n LYS 16 Cb 0.00 -1.74 -0.02 0.00 -1.84 0.00 0.00 35.03 31.43 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 -0.80 0.00 -0.35 5.85 -1.38 -0.65 115.31 117.98 2khq h LEU 17 Ca 0.00 0.14 0.00 0.00 0.84 0.00 0.00 57.88 58.86 2khq h LEU 17 Cb 0.73 0.38 0.00 0.00 0.37 0.00 0.00 40.66 42.13 2khq h LEU 17 CO 0.00 -0.28 0.00 -0.81 -0.34 0.00 0.00 178.44 177.01 2khq n PRO 18 N -5.38 0.82 -0.02 5.25 -0.04 -1.26 -3.71 135.00 130.66 2khq n PRO 18 Ca -0.01 0.00 -0.04 0.00 -0.04 0.00 0.00 63.50 63.41 2khq n PRO 18 Cb 0.30 -1.13 -0.02 0.00 -0.04 0.00 0.00 33.50 32.61 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 -0.63 0.00 -2.79 0.54 8.25 -0.50 -5.06 115.22 115.03 2khq n HIS 19 Ca 0.05 0.00 -0.37 0.00 -0.26 0.00 0.00 57.72 57.14 2khq n HIS 19 Cb 0.02 -0.15 -0.06 0.00 1.12 0.00 0.00 29.99 30.92 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 -2.08 4.21 0.87 1.59 -7.23 -0.37 -5.06 120.40 112.33 2khq s VAL 20 Ca -0.06 1.83 -0.13 0.00 -1.81 0.00 0.00 61.98 61.81 2khq s VAL 20 Cb 0.02 -4.03 0.13 0.00 0.56 0.00 0.00 36.38 33.06 2khq s VAL 20 CO 0.08 0.18 1.23 -0.44 -0.31 0.00 0.00 175.10 175.84 2khq s SER 21 N -1.58 3.89 0.54 4.85 0.01 -1.26 -4.79 113.70 115.37 2khq s SER 21 Ca 0.49 0.51 0.21 0.00 1.31 0.00 0.00 55.95 58.47 2khq s SER 21 Cb -0.19 -0.80 1.41 0.00 0.21 0.00 0.00 66.02 66.64 2khq s SER 21 CO 0.24 -2.26 2.13 1.05 0.41 0.00 0.00 173.24 174.82 2khq h GLU 22 N -1.29 0.00 -0.27 12.44 4.11 -1.98 0.13 114.58 127.72 2khq h GLU 22 Ca -0.45 0.00 -0.01 0.00 0.07 0.00 0.00 59.36 58.97 2khq h GLU 22 Cb 1.28 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.52 2khq h GLU 22 CO 0.53 0.00 0.12 0.77 0.07 0.00 0.00 179.01 180.50 2khq h SER 23 N 0.00 0.37 0.82 3.06 0.02 -2.00 -1.01 113.55 114.80 2khq h SER 23 Ca 0.05 -0.15 -0.14 0.00 -0.84 0.00 0.00 61.79 60.71 2khq h SER 23 Cb 0.22 -0.10 -0.02 0.00 0.14 0.00 0.00 62.40 62.65 2khq h SER 23 CO -0.00 0.41 -0.68 0.74 -1.14 0.00 0.00 176.83 176.16 2khq h THR 24 N 0.30 1.40 -0.55 -2.27 2.02 -1.58 -2.94 112.91 109.29 2khq h THR 24 Ca 0.09 -2.41 0.05 0.00 0.77 0.00 0.00 66.41 64.91 2khq h THR 24 Cb 0.15 2.33 -0.05 0.00 -1.74 0.00 0.00 68.15 68.84 2khq h THR 24 CO -0.01 0.67 0.27 0.11 0.37 0.00 0.00 175.52 176.94 2khq h LYS 25 N 0.00 0.51 -0.60 6.66 1.57 -0.51 -1.69 116.57 122.52 2khq h LYS 25 Ca -0.01 -0.03 0.12 0.00 -1.87 0.00 0.00 60.65 58.86 2khq h LYS 25 Cb 1.28 -0.11 -0.03 0.00 0.08 0.00 0.00 32.23 33.44 2khq h LYS 25 CO 0.09 0.34 0.40 0.00 -0.57 0.00 0.00 179.45 179.71 2khq h ARG 26 N 0.52 0.31 0.33 3.15 3.08 -1.00 0.55 114.38 121.31 2khq h ARG 26 Ca 0.25 -0.02 -0.02 0.00 0.07 0.00 0.00 59.98 60.26 2khq h ARG 26 Cb 0.18 -0.07 0.00 0.00 0.08 0.00 0.00 29.97 30.16 2khq h ARG 26 CO -0.18 0.20 -0.16 0.45 -1.07 0.00 0.00 179.97 179.22 2khq h HIS 27 N 0.32 -0.40 -0.34 3.04 3.86 -1.33 -2.20 115.15 118.09 2khq h HIS 27 Ca 0.28 -0.01 -0.04 0.00 -1.16 0.00 0.00 60.37 59.44 2khq h HIS 27 Cb 0.68 0.13 -0.01 0.00 1.06 0.00 0.00 27.41 29.27 2khq h HIS 27 CO -0.00 -0.13 0.05 1.88 0.86 0.00 0.00 177.93 180.59 2khq h TYR 28 N -0.64 0.59 0.08 2.45 0.05 -0.79 -1.48 116.97 117.24 2khq h TYR 28 Ca -0.04 -0.08 0.01 0.00 0.05 0.00 0.00 58.73 58.67 2khq h TYR 28 Cb 0.46 -0.16 -0.02 0.00 1.01 0.00 0.00 36.73 38.01 2khq h TYR 28 CO -0.00 0.63 -0.17 0.93 -1.05 0.00 0.00 178.16 178.49 2khq h GLU 29 N 0.39 -0.32 -0.88 4.88 4.39 -0.02 0.28 114.58 123.31 2khq h GLU 29 Ca 0.10 0.02 -0.01 0.00 0.34 0.00 0.00 59.36 59.81 2khq h GLU 29 Cb 0.36 0.07 -0.04 0.00 -0.10 0.00 0.00 28.75 29.04 2khq h GLU 29 CO 0.01 -0.21 0.51 0.77 -1.16 0.00 0.00 179.01 178.92 2khq h SER 30 N -0.33 1.07 -0.31 1.42 0.02 -1.37 -1.57 113.55 112.49 2khq h SER 30 Ca 0.03 -0.08 -0.01 0.00 -0.84 0.00 0.00 61.79 60.88 2khq h SER 30 Cb 0.35 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 62.61 2khq h SER 30 CO -0.11 0.84 0.15 0.00 -1.14 0.00 0.00 176.83 176.57 2khq h ALA 31 N 1.27 0.40 -0.99 3.77 0.00 -0.83 -2.36 119.26 120.52 2khq h ALA 31 Ca 0.31 -0.10 0.05 0.00 0.00 0.00 0.00 54.91 55.17 2khq h ALA 31 Cb -0.01 -0.12 -0.06 0.00 0.00 0.00 0.00 17.79 17.60 2khq h ALA 31 CO -0.05 -0.04 0.64 -0.92 0.00 0.00 0.00 179.25 178.88 2khq h TYR 32 N 0.36 1.19 -0.62 0.00 3.20 0.06 0.20 116.97 121.37 2khq h TYR 32 Ca 0.11 0.03 -0.08 0.00 3.14 0.00 0.00 58.73 61.93 2khq h TYR 32 Cb 0.12 -0.40 -0.02 0.00 1.54 0.00 0.00 36.73 37.97 2khq h TYR 32 CO -0.02 0.66 0.07 0.87 -1.64 0.00 0.00 178.16 178.10 2khq h LYS 33 N 1.20 1.02 -0.15 1.82 1.57 -1.03 0.26 116.57 121.27 2khq h LYS 33 Ca 0.41 -0.28 -0.18 0.00 -1.87 0.00 0.00 60.65 58.73 2khq h LYS 33 Cb 0.09 -0.12 -0.00 0.00 0.08 0.00 0.00 32.23 32.27 2khq h LYS 33 CO -0.14 0.96 -0.63 0.45 -0.57 0.00 0.00 179.45 179.51 2khq h HIS 34 N 0.96 0.69 0.08 -1.35 3.86 -0.83 -1.65 115.15 116.91 2khq h HIS 34 Ca 0.19 -0.27 -0.00 0.00 -1.16 0.00 0.00 60.37 59.12 2khq h HIS 34 Cb 0.46 -0.12 0.00 0.00 1.06 0.00 0.00 27.41 28.81 2khq h HIS 34 CO 0.03 1.03 -0.04 0.82 0.86 0.00 0.00 177.93 180.63 2khq h ILE 35 N 0.39 1.08 0.00 2.45 2.04 -0.20 -2.25 117.51 121.02 2khq h ILE 35 Ca -0.01 -0.54 -0.02 0.00 1.00 0.00 0.00 64.86 65.28 2khq h ILE 35 Cb 1.20 1.43 -0.00 0.00 -0.74 0.00 0.00 36.82 38.71 2khq h ILE 35 CO 0.12 0.13 -0.11 0.07 0.00 0.00 0.00 178.15 178.36 2khq h LYS 36 N -0.35 0.00 -0.12 2.37 2.10 -0.51 0.78 116.57 120.84 2khq h LYS 36 Ca -0.01 0.00 -0.02 0.00 -2.00 0.00 0.00 60.65 58.62 2khq h LYS 36 Cb 0.30 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.62 2khq h LYS 36 CO 0.02 0.11 0.01 0.22 -2.00 0.00 0.00 179.45 177.81 2khq h ASP 37 N 0.00 0.20 0.10 7.07 3.58 -1.02 -3.31 116.42 123.04 2khq h ASP 37 Ca -0.00 -0.28 -0.30 0.00 0.42 0.00 0.00 57.03 56.86 2khq h ASP 37 Cb 0.31 -0.05 -0.01 0.00 1.72 0.00 0.00 39.33 41.29 2khq h ASP 37 CO 0.01 0.43 -1.59 0.45 -2.88 0.00 0.00 179.24 175.66 2khq h HIS 38 N -0.04 0.40 -3.46 0.28 3.86 -0.91 -3.43 115.15 111.85 2khq h HIS 38 Ca 0.04 -0.29 -0.71 0.00 -1.16 0.00 0.00 60.37 58.24 2khq h HIS 38 Cb 0.32 -0.02 -0.33 0.00 1.06 0.00 0.00 27.41 28.45 2khq h HIS 38 CO 0.02 1.63 -0.42 -0.06 0.86 0.00 0.00 177.93 179.96 2khq s PHE 39 N -2.49 3.50 -0.12 2.45 0.08 0.27 -4.93 117.98 116.74 2khq s PHE 39 Ca -0.22 -2.31 -0.11 0.00 0.12 0.00 0.00 56.93 54.41 2khq s PHE 39 Cb 0.05 -3.34 -0.04 0.00 -0.57 0.00 0.00 43.02 39.13 2khq s PHE 39 CO 0.74 -0.95 -0.21 0.54 -0.10 0.00 0.00 175.22 175.24 2khq n ARG 40 N 4.37 0.35 -0.42 0.44 1.74 -1.25 -3.93 116.66 117.97 2khq n ARG 40 Ca -0.00 0.22 0.07 0.00 -0.77 0.00 0.00 57.85 57.36 2khq n ARG 40 Cb 0.40 -1.21 0.22 0.00 -1.02 0.00 0.00 32.46 30.86 2khq n ARG 40 CO 0.00 0.00 0.00 0.72 -1.52 0.00 0.00 177.63 176.83 2khq n HIS 41 N -3.87 0.75 -2.99 -1.55 8.25 -1.26 -4.78 115.22 109.77 2khq n HIS 41 Ca -0.09 -1.02 -0.41 0.00 -0.26 0.00 0.00 57.72 55.94 2khq n HIS 41 Cb 0.32 -0.30 -0.05 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 -2.91 4.08 1.03 -0.41 2.20 -1.26 -4.90 119.74 117.56 2khq s LYS 42 Ca 0.40 0.68 -0.13 0.00 -0.36 0.00 0.00 55.97 56.57 2khq s LYS 42 Cb 0.34 -3.67 0.20 0.00 -1.51 0.00 0.00 37.83 33.19 2khq s LYS 42 CO 0.06 -0.53 1.09 -0.51 -0.36 0.00 0.00 175.35 175.10 2khq s LEU 43 N 2.76 1.46 0.31 5.43 1.43 -1.26 -0.14 118.68 128.67 2khq s LEU 43 Ca 0.31 1.12 -0.00 0.00 -1.03 0.00 0.00 54.13 54.52 2khq s LEU 43 Cb -0.15 -3.24 0.50 0.00 0.03 0.00 0.00 46.19 43.33 2khq s LEU 43 CO 0.09 -3.27 1.93 0.25 0.23 0.00 0.00 176.35 175.59 2khq h LEU 44 N -1.99 0.80 -2.26 1.79 5.85 -1.32 -0.81 115.31 117.38 2khq h LEU 44 Ca -0.54 -0.06 0.00 0.00 0.84 0.00 0.00 57.88 58.11 2khq h LEU 44 Cb 1.33 -0.20 0.00 0.00 0.37 0.00 0.00 40.66 42.16 2khq h LEU 44 CO 0.56 0.65 0.00 2.29 -0.34 0.00 0.00 178.44 181.60 2khq n LYS 45 N -4.37 2.44 -0.02 1.25 2.85 -1.26 -3.74 118.16 115.30 2khq n LYS 45 Ca 0.06 -2.21 0.13 0.00 -1.05 0.00 0.00 58.31 55.23 2khq n LYS 45 Cb 0.10 -1.50 0.29 0.00 -0.65 0.00 0.00 35.03 33.28 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 1.34 2.37 -4.56 -5.58 2.03 -0.32 -4.83 116.55 107.00 2khq n ASP 46 Ca 0.21 -1.79 -0.42 0.00 0.52 0.00 0.00 54.79 53.30 2khq n ASP 46 Cb 0.55 -0.03 -0.03 0.00 -0.72 0.00 0.00 41.12 40.88 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 -1.94 4.16 0.29 5.18 -1.09 -1.18 -4.78 121.20 121.84 2khq s ILE 47 Ca 0.33 0.74 -0.28 0.00 -2.23 0.00 0.00 60.65 59.22 2khq s ILE 47 Cb 0.20 -4.65 -0.09 0.00 -1.58 0.00 0.00 42.46 36.34 2khq s ILE 47 CO 0.31 -1.22 0.95 -0.54 -1.23 0.00 0.00 174.94 173.21 2khq s LYS 48 N 4.56 4.70 0.48 2.79 3.01 -1.26 -4.71 119.74 129.30 2khq s LYS 48 Ca 0.39 1.41 0.17 0.00 -1.01 0.00 0.00 55.97 56.94 2khq s LYS 48 Cb -0.09 -3.02 1.17 0.00 -1.01 0.00 0.00 37.83 34.88 2khq s LYS 48 CO 0.24 0.38 2.01 0.07 0.51 0.00 0.00 175.35 178.56 2khq h ARG 49 N 3.61 0.22 -0.24 1.68 0.11 -1.96 0.04 114.38 117.84 2khq h ARG 49 Ca -0.46 -0.01 -0.16 0.00 0.10 0.00 0.00 59.98 59.45 2khq h ARG 49 Cb 1.20 -0.05 -0.01 0.00 1.11 0.00 0.00 29.97 32.22 2khq h ARG 49 CO 0.66 0.15 -0.49 1.15 0.10 0.00 0.00 179.97 181.54 2khq h THR 50 N 0.23 1.30 -0.59 0.08 2.02 -1.92 -0.71 112.91 113.32 2khq h THR 50 Ca 0.22 -1.70 -0.06 0.00 0.77 0.00 0.00 66.41 65.64 2khq h THR 50 Cb 0.57 1.64 -0.02 0.00 -1.74 0.00 0.00 68.15 68.60 2khq h THR 50 CO -0.04 0.54 0.13 -0.33 0.37 0.00 0.00 175.52 176.19 2khq h GLU 51 N 0.52 0.95 -0.42 6.66 4.39 -1.44 -1.88 114.58 123.36 2khq h GLU 51 Ca 0.02 -0.23 -0.07 0.00 0.34 0.00 0.00 59.36 59.42 2khq h GLU 51 Cb 1.04 -0.12 -0.02 0.00 -0.10 0.00 0.00 28.75 29.55 2khq h GLU 51 CO 0.10 0.88 -0.02 -0.92 -1.16 0.00 0.00 179.01 177.89 2khq h TYR 52 N 0.85 0.73 -0.65 4.33 3.20 -0.98 -1.28 116.97 123.16 2khq h TYR 52 Ca 0.18 -0.10 -0.00 0.00 3.14 0.00 0.00 58.73 61.95 2khq h TYR 52 Cb 0.36 -0.20 -0.03 0.00 1.54 0.00 0.00 36.73 38.40 2khq h TYR 52 CO 0.03 0.70 0.40 0.37 -1.64 0.00 0.00 178.16 178.01 2khq h GLN 53 N 0.64 0.89 -0.35 1.82 5.75 -0.73 -0.61 115.11 122.51 2khq h GLN 53 Ca 0.13 -0.08 0.00 0.00 -0.15 0.00 0.00 58.65 58.55 2khq h GLN 53 Cb 0.44 -0.19 -0.02 0.00 1.07 0.00 0.00 27.48 28.78 2khq h GLN 53 CO 0.02 0.63 0.23 0.87 -2.65 0.00 0.00 178.83 177.93 2khq h LYS 54 N 0.89 0.46 -0.72 1.69 1.57 -0.82 0.43 116.57 120.08 2khq h LYS 54 Ca 0.23 -0.03 0.07 0.00 -1.87 0.00 0.00 60.65 59.05 2khq h LYS 54 Cb -0.03 -0.10 -0.06 0.00 0.08 0.00 0.00 32.23 32.12 2khq h LYS 54 CO -0.04 0.31 0.41 0.35 -0.57 0.00 0.00 179.45 179.91 2khq h PHE 55 N 0.48 0.75 -0.28 -1.35 3.57 -0.82 0.17 116.94 119.46 2khq h PHE 55 Ca 0.13 0.03 -0.07 0.00 3.53 0.00 0.00 57.97 61.58 2khq h PHE 55 Cb -0.05 -0.23 -0.01 0.00 2.79 0.00 0.00 35.95 38.45 2khq h PHE 55 CO -0.05 0.35 -0.10 -0.07 -2.23 0.00 0.00 178.31 176.21 2khq h LEU 56 N 0.74 0.58 -0.99 0.59 3.38 -0.77 -0.60 115.31 118.25 2khq h LEU 56 Ca 0.33 -0.39 -0.03 0.00 0.09 0.00 0.00 57.88 57.87 2khq h LEU 56 Cb 0.21 -0.16 -0.03 0.00 0.09 0.00 0.00 40.66 40.77 2khq h LEU 56 CO -0.19 0.84 0.30 0.78 0.09 0.00 0.00 178.44 180.26 2khq h ASN 57 N 0.32 0.94 -0.34 -0.43 4.21 -0.41 0.31 115.58 120.18 2khq h ASN 57 Ca 0.07 -0.12 -0.10 0.00 1.21 0.00 0.00 56.30 57.35 2khq h ASN 57 Cb 0.60 -0.24 -0.01 0.00 -1.12 0.00 0.00 38.32 37.56 2khq h ASN 57 CO 0.04 0.82 -0.19 -0.08 -1.29 0.00 0.00 177.43 176.72 2khq h GLU 58 N 1.01 0.73 -0.13 0.81 4.57 -0.60 -2.91 114.58 118.07 2khq h GLU 58 Ca 0.24 -0.33 -0.11 0.00 -1.18 0.00 0.00 59.36 57.98 2khq h GLU 58 Cb 0.16 -0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 28.73 2khq h GLU 58 CO -0.02 0.94 -0.39 -0.92 -1.18 0.00 0.00 179.01 177.44 2khq h TYR 59 N 0.51 0.32 -0.01 0.92 3.20 -0.66 -2.27 116.97 118.98 2khq h TYR 59 Ca 0.07 -0.08 0.00 0.00 3.14 0.00 0.00 58.73 61.86 2khq h TYR 59 Cb 0.74 -0.07 0.00 0.00 1.54 0.00 0.00 36.73 38.94 2khq h TYR 59 CO 0.06 0.63 0.00 0.41 -1.64 0.00 0.00 178.16 177.62 2khq n GLY 60 N -0.21 -0.93 0.09 1.82 0.00 0.11 -1.07 105.19 105.00 2khq n GLY 60 Ca -0.01 -0.08 -0.10 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.62 0.94 -0.02 0.99 4.77 -0.85 -2.38 117.00 119.83 2khq n LEU 61 Ca 0.08 0.35 0.05 0.00 -0.03 0.00 0.00 56.01 56.47 2khq n LEU 61 Cb 0.05 0.09 -0.13 0.00 -2.33 0.00 0.00 43.42 41.10 2khq n LEU 61 CO 0.06 0.44 -0.76 0.35 -1.33 0.00 0.00 177.39 176.15 2khq n THR 62 N -3.05 0.22 -4.33 -5.08 -2.24 -1.02 -4.77 114.28 94.01 2khq n THR 62 Ca -0.20 -0.44 -0.20 0.00 -2.27 0.00 0.00 64.05 60.94 2khq n THR 62 Cb 1.06 -0.03 -0.11 0.00 -2.10 0.00 0.00 70.33 69.16 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 -3.00 1.72 0.78 4.78 3.76 -0.23 -5.14 115.29 117.95 2khq s HIS 63 Ca -0.06 -0.52 -0.09 0.00 -0.15 0.00 0.00 55.06 54.23 2khq s HIS 63 Cb 0.09 -0.84 0.17 0.00 1.11 0.00 0.00 32.58 33.12 2khq s HIS 63 CO 0.69 0.32 1.06 0.45 -0.85 0.00 0.00 174.74 176.41 2khq n SER 64 N 0.03 0.52 0.09 1.40 2.88 -1.26 -4.37 113.62 112.90 2khq n SER 64 Ca -0.11 -1.65 0.03 0.00 -1.33 0.00 0.00 58.87 55.80 2khq n SER 64 Cb 0.58 -0.77 0.40 0.00 -0.75 0.00 0.00 64.21 63.68 2khq n SER 64 CO 0.00 0.00 0.00 0.22 -1.23 0.00 0.00 175.04 174.03 2khq h TYR 65 N -1.25 0.33 -0.09 0.66 3.20 -1.95 -2.45 116.97 115.42 2khq h TYR 65 Ca -0.34 -0.02 -0.06 0.00 3.14 0.00 0.00 58.73 61.44 2khq h TYR 65 Cb 1.06 -0.10 0.00 0.00 1.54 0.00 0.00 36.73 39.23 2khq h TYR 65 CO 0.00 0.36 -0.19 1.49 -1.64 0.00 0.00 178.16 178.18 2khq h GLU 66 N 0.32 0.29 -0.59 1.82 4.81 -1.98 -0.85 114.58 118.39 2khq h GLU 66 Ca 0.07 -0.19 -0.09 0.00 -0.13 0.00 0.00 59.36 59.02 2khq h GLU 66 Cb 0.25 0.03 -0.02 0.00 0.63 0.00 0.00 28.75 29.63 2khq h GLU 66 CO 0.01 0.79 -0.00 1.15 -0.73 0.00 0.00 179.01 180.22 2khq h THR 67 N -0.18 1.26 -0.20 0.32 2.02 -1.90 0.87 112.91 115.11 2khq h THR 67 Ca 0.00 -1.14 -0.09 0.00 0.77 0.00 0.00 66.41 65.95 2khq h THR 67 Cb 0.78 0.81 -0.01 0.00 -1.74 0.00 0.00 68.15 67.99 2khq h THR 67 CO 0.04 0.41 -0.26 -0.29 0.37 0.00 0.00 175.52 175.80 2khq h ILE 68 N 0.95 1.26 -0.70 3.11 2.10 -1.46 -0.46 117.51 122.30 2khq h ILE 68 Ca 0.17 -1.22 -0.07 0.00 1.08 0.00 0.00 64.86 64.82 2khq h ILE 68 Cb 0.55 1.40 -0.03 0.00 -1.09 0.00 0.00 36.82 37.65 2khq h ILE 68 CO 0.03 0.38 0.15 -0.09 -1.08 0.00 0.00 178.15 177.54 2khq h ARG 69 N 0.33 1.14 -0.02 2.19 2.43 -0.48 0.22 114.38 120.18 2khq h ARG 69 Ca 0.05 -0.28 0.00 0.00 -0.81 0.00 0.00 59.98 58.94 2khq h ARG 69 Cb 0.63 -0.14 -0.00 0.00 -0.42 0.00 0.00 29.97 30.04 2khq h ARG 69 CO 0.05 1.01 -0.01 0.87 -1.51 0.00 0.00 179.97 180.38 2khq h LYS 70 N 1.07 0.00 -0.23 0.20 6.56 -0.18 0.89 116.57 124.87 2khq h LYS 70 Ca 0.22 -0.00 0.05 0.00 -1.06 0.00 0.00 60.65 59.86 2khq h LYS 70 Cb 0.40 -0.00 -0.05 0.00 -0.57 0.00 0.00 32.23 32.01 2khq h LYS 70 CO 0.01 0.00 -0.09 1.25 -2.06 0.00 0.00 179.45 178.55 2khq h LEU 71 N 0.00 -0.32 -0.63 2.94 5.85 -0.88 -1.55 115.31 120.72 2khq h LEU 71 Ca 0.01 0.08 0.13 0.00 0.84 0.00 0.00 57.88 58.94 2khq h LEU 71 Cb 0.02 0.19 -0.10 0.00 0.37 0.00 0.00 40.66 41.14 2khq h LEU 71 CO -0.02 -0.12 0.11 -1.13 -0.34 0.00 0.00 178.44 176.93 2khq h ASN 72 N -0.05 -0.06 -0.53 1.25 -1.24 -0.25 -0.26 115.58 114.44 2khq h ASN 72 Ca 0.12 0.13 0.02 0.00 0.71 0.00 0.00 56.30 57.28 2khq h ASN 72 Cb 0.24 0.19 -0.03 0.00 0.73 0.00 0.00 38.32 39.45 2khq h ASN 72 CO -0.27 -0.03 0.33 -1.28 -1.29 0.00 0.00 177.43 174.89 2khq h SER 73 N 0.23 0.56 -0.37 1.15 0.87 -0.02 0.22 113.55 116.18 2khq h SER 73 Ca 0.34 -0.01 -0.05 0.00 -1.23 0.00 0.00 61.79 60.84 2khq h SER 73 Cb 0.53 -0.13 -0.01 0.00 -0.44 0.00 0.00 62.40 62.35 2khq h SER 73 CO -0.45 0.40 0.04 1.88 -0.53 0.00 0.00 176.83 178.17 2khq h TYR 74 N 0.67 0.68 -0.54 2.24 0.05 -0.41 -1.54 116.97 118.12 2khq h TYR 74 Ca 0.20 -0.10 -0.04 0.00 0.05 0.00 0.00 58.73 58.84 2khq h TYR 74 Cb -0.03 -0.18 -0.02 0.00 1.01 0.00 0.00 36.73 37.51 2khq h TYR 74 CO -0.05 0.69 0.18 0.82 -1.05 0.00 0.00 178.16 178.75 2khq h ILE 75 N 0.47 1.23 -0.67 -2.88 2.04 -0.78 -0.65 117.51 116.27 2khq h ILE 75 Ca 0.11 -0.77 -0.07 0.00 1.00 0.00 0.00 64.86 65.13 2khq h ILE 75 Cb 0.39 0.72 -0.03 0.00 -0.74 0.00 0.00 36.82 37.16 2khq h ILE 75 CO 0.01 0.29 0.14 0.03 0.00 0.00 0.00 178.15 178.62 2khq h ARG 76 N 0.74 1.10 -0.36 2.37 3.08 -0.86 -0.62 114.38 119.83 2khq h ARG 76 Ca 0.18 -0.28 -0.07 0.00 0.07 0.00 0.00 59.98 59.87 2khq h ARG 76 Cb 0.26 -0.14 -0.02 0.00 0.08 0.00 0.00 29.97 30.16 2khq h ARG 76 CO -0.01 0.99 -0.09 -0.97 -1.07 0.00 0.00 179.97 178.83 2khq h ASN 77 N 1.02 0.59 -0.10 7.04 -0.00 -1.00 0.21 115.58 123.34 2khq h ASN 77 Ca 0.21 -0.15 -0.02 0.00 -0.00 0.00 0.00 56.30 56.33 2khq h ASN 77 Cb 0.40 -0.16 -0.00 0.00 -0.00 0.00 0.00 38.32 38.56 2khq h ASN 77 CO 0.01 0.72 -0.02 0.00 -0.00 0.00 0.00 177.43 178.14 2khq h ALA 78 N 1.34 0.14 -0.64 1.57 0.00 -0.70 -1.61 119.26 119.36 2khq h ALA 78 Ca 0.11 -0.21 -0.08 0.00 0.00 0.00 0.00 54.91 54.73 2khq h ALA 78 Cb 0.49 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.22 2khq h ALA 78 CO 0.03 -0.14 0.10 0.74 0.00 0.00 0.00 179.25 179.98 2khq h PHE 79 N -0.12 1.14 -0.40 0.00 0.04 -0.93 -2.38 116.94 114.28 2khq h PHE 79 Ca 0.03 -0.16 -0.03 0.00 2.80 0.00 0.00 57.97 60.60 2khq h PHE 79 Cb 0.42 -0.31 -0.02 0.00 2.20 0.00 0.00 35.95 38.23 2khq h PHE 79 CO 0.05 0.96 0.11 0.22 -0.60 0.00 0.00 178.31 179.05 2khq h ASP 80 N 0.98 0.54 -0.29 2.17 3.58 -0.55 0.36 116.42 123.22 2khq h ASP 80 Ca 0.19 -0.07 -0.04 0.00 0.42 0.00 0.00 57.03 57.53 2khq h ASP 80 Cb 0.44 -0.14 -0.01 0.00 1.72 0.00 0.00 39.33 41.34 2khq h ASP 80 CO 0.01 0.54 0.04 -0.78 -2.88 0.00 0.00 179.24 176.17 2khq h ASP 81 N 0.58 0.46 -0.14 2.28 3.58 -1.04 -1.74 116.42 120.41 2khq h ASP 81 Ca 0.14 -0.27 -0.03 0.00 0.42 0.00 0.00 57.03 57.28 2khq h ASP 81 Cb 0.20 -0.12 -0.00 0.00 1.72 0.00 0.00 39.33 41.13 2khq h ASP 81 CO -0.01 0.62 -0.05 0.00 -2.88 0.00 0.00 179.24 176.93 2khq h ALA 82 N 0.86 0.19 -0.17 -0.78 0.00 -0.86 -3.10 119.26 115.40 2khq h ALA 82 Ca 0.09 -0.24 -0.05 0.00 0.00 0.00 0.00 54.91 54.70 2khq h ALA 82 Cb 0.36 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 2khq h ALA 82 CO 0.01 -0.04 -0.10 0.97 0.00 0.00 0.00 179.25 180.08 2khq h ILE 83 N -0.05 1.17 -0.14 0.00 2.10 -0.34 0.10 117.51 120.36 2khq h ILE 83 Ca 0.03 -0.74 -0.02 0.00 1.08 0.00 0.00 64.86 65.22 2khq h ILE 83 Cb 0.49 1.16 -0.01 0.00 -1.09 0.00 0.00 36.82 37.37 2khq h ILE 83 CO 0.02 0.23 0.01 -0.74 -1.08 0.00 0.00 178.15 176.59 2khq h HIS 84 N 0.26 0.19 -0.14 2.19 2.76 -1.24 -1.00 115.15 118.17 2khq h HIS 84 Ca 0.05 -0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.22 2khq h HIS 84 Cb 0.34 -0.06 0.00 0.00 1.55 0.00 0.00 27.41 29.24 2khq h HIS 84 CO 0.01 0.20 0.00 0.39 -1.30 0.00 0.00 177.93 177.22 2khq n GLU 85 N -4.43 2.30 -1.45 5.26 4.71 -0.51 -4.94 120.64 121.58 2khq n GLU 85 Ca -0.01 -1.92 -0.01 0.00 -0.01 0.00 0.00 57.16 55.21 2khq n GLU 85 Cb 0.15 -1.48 -0.00 0.00 -1.01 0.00 0.00 31.44 29.10 2khq n GLU 85 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 2khq n GLY 86 N 1.38 0.40 0.19 0.62 0.00 -0.38 -4.96 105.19 102.44 2khq n GLY 86 Ca 0.16 -0.96 -0.12 0.00 0.00 0.00 0.00 46.02 45.10 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 -0.37 -3.31 1.61 5.03 -1.06 -3.45 116.97 115.42 2khq h TYR 87 Ca -0.02 -0.01 -0.64 0.00 2.58 0.00 0.00 58.73 60.63 2khq h TYR 87 Cb 0.47 0.12 -0.12 0.00 1.55 0.00 0.00 36.73 38.75 2khq h TYR 87 CO 0.03 -0.02 -0.67 0.54 -1.32 0.00 0.00 178.16 176.72 2khq s VAL 88 N -4.11 3.87 -0.00 1.81 0.11 -1.26 -4.99 120.40 115.84 2khq s VAL 88 Ca -0.13 -1.10 -0.21 0.00 -2.93 0.00 0.00 61.98 57.60 2khq s VAL 88 Cb 0.01 -2.86 -0.12 0.00 -1.53 0.00 0.00 36.38 31.89 2khq s VAL 88 CO 0.48 0.08 0.94 -0.29 -3.33 0.00 0.00 175.10 172.98 2khq h ILE 89 N 2.86 0.00 -4.44 7.04 2.10 -1.95 -3.41 117.51 119.71 2khq h ILE 89 Ca -0.48 -0.35 -0.20 0.00 1.08 0.00 0.00 64.86 64.91 2khq h ILE 89 Cb 1.17 0.00 -0.14 0.00 -1.09 0.00 0.00 36.82 36.76 2khq h ILE 89 CO 0.58 0.00 -0.57 -0.54 -1.08 0.00 0.00 178.15 176.54 2khq s LYS 90 N -4.11 1.15 -0.13 2.19 1.02 -1.26 -5.03 119.74 113.57 2khq s LYS 90 Ca -0.11 -1.53 -0.23 0.00 0.02 0.00 0.00 55.97 54.12 2khq s LYS 90 Cb 0.01 0.28 -0.03 0.00 -0.52 0.00 0.00 37.83 37.58 2khq s LYS 90 CO 0.34 -0.38 0.71 -0.80 -0.92 0.00 0.00 175.35 174.31 2khq s ASN 91 N -3.11 6.89 0.00 2.83 0.01 -1.26 -4.91 114.94 115.39 2khq s ASN 91 Ca 0.33 1.08 0.16 0.00 -0.71 0.00 0.00 52.86 53.71 2khq s ASN 91 Cb 0.06 -2.40 0.84 0.00 0.41 0.00 0.00 41.25 40.16 2khq s ASN 91 CO 0.08 -0.24 1.44 -2.65 -1.51 0.00 0.00 177.10 174.22 2khq n PRO 92 N 4.56 0.28 0.00 -0.60 -0.02 -1.26 -3.09 135.00 134.88 2khq n PRO 92 Ca 0.00 0.11 0.02 0.00 -2.02 0.00 0.00 63.50 61.61 2khq n PRO 92 Cb 0.50 -1.50 0.09 0.00 -0.02 0.00 0.00 33.50 32.57 2khq n PRO 92 CO 0.00 0.00 0.00 2.41 1.98 0.00 0.00 175.50 179.89 2khq n THR 93 N -1.23 0.00 -0.19 3.45 -1.04 -1.26 -3.30 114.28 110.71 2khq n THR 93 Ca 0.08 0.00 0.03 0.00 -2.04 0.00 0.00 64.05 62.12 2khq n THR 93 Cb 0.11 -0.24 0.29 0.00 -1.82 0.00 0.00 70.33 68.68 2khq n THR 93 CO 0.00 0.00 0.00 0.22 -0.64 0.00 0.00 175.07 174.65 2khq h TYR 94 N 0.00 0.86 -0.67 -1.42 5.03 -1.92 -2.56 116.97 116.29 2khq h TYR 94 Ca 0.00 0.02 -0.23 0.00 2.58 0.00 0.00 58.73 61.10 2khq h TYR 94 Cb 0.00 -0.29 -0.14 0.00 1.55 0.00 0.00 36.73 37.86 2khq h TYR 94 CO 0.00 0.51 0.29 1.17 -1.32 0.00 0.00 178.16 178.82 2khq n LYS 95 N -4.45 3.06 -2.39 1.82 3.00 -1.21 -4.74 118.16 113.26 2khq n LYS 95 Ca 0.08 -2.55 -0.43 0.00 -0.00 0.00 0.00 58.31 55.42 2khq n LYS 95 Cb 0.09 -2.05 0.00 0.00 0.00 0.00 0.00 35.03 33.07 2khq n LYS 95 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 2khq n ALA 96 N -0.22 4.62 0.47 3.14 0.00 -0.97 -4.60 120.51 122.95 2khq n ALA 96 Ca 0.37 -4.08 0.12 0.00 0.00 0.00 0.00 53.44 49.85 2khq n ALA 96 Cb 1.27 -3.28 0.25 0.00 0.00 0.00 0.00 19.45 17.69 2khq n ALA 96 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 2khq h GLU 97 N 6.57 0.00 -5.30 0.00 5.08 -1.89 -3.49 114.58 115.55 2khq h GLU 97 Ca 0.43 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.79 2khq h GLU 97 Cb 0.75 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.00 2khq h GLU 97 CO 1.56 0.00 -0.48 1.28 -1.00 0.00 0.00 179.01 180.37 2khq n LEU 98 N -2.45 -7.82 -4.44 1.33 4.77 -1.26 -4.93 117.00 102.19 2khq n LEU 98 Ca 0.04 0.49 -0.44 0.00 -0.03 0.00 0.00 56.01 56.07 2khq n LEU 98 Cb 0.47 -3.38 -0.05 0.00 -2.33 0.00 0.00 43.42 38.13 2khq n LEU 98 CO 0.34 -2.25 0.57 -1.00 -1.33 0.00 0.00 177.39 173.71 2khq s HIS 99 N -2.62 2.87 -1.13 -1.77 3.76 -1.26 -4.97 115.29 110.16 2khq s HIS 99 Ca 0.23 -0.55 -0.19 0.00 -0.15 0.00 0.00 55.06 54.40 2khq s HIS 99 Cb -0.06 -4.00 0.09 0.00 1.11 0.00 0.00 32.58 29.71 2khq s HIS 99 CO 0.77 -1.36 1.50 0.00 -0.85 0.00 0.00 174.74 174.80 2khq s ALA 100 N 3.35 3.24 -1.84 -1.40 0.00 -1.26 -4.49 121.76 119.36 2khq s ALA 100 Ca 0.19 -2.76 0.20 0.00 0.00 0.00 0.00 51.96 49.59 2khq s ALA 100 Cb -0.18 -4.43 1.13 0.00 0.00 0.00 0.00 23.12 19.63 2khq s ALA 100 CO 0.11 -3.26 1.58 0.43 0.00 0.00 0.00 175.76 174.62 2khq n SER 101 N 7.80 0.00 -0.04 0.00 7.64 -1.00 -2.61 113.62 125.41 2khq n SER 101 Ca 0.38 -0.44 -0.02 0.00 1.01 0.00 0.00 58.87 59.79 2khq n SER 101 Cb 0.48 -0.08 0.23 0.00 -1.01 0.00 0.00 64.21 63.83 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 1.22 -0.27 0.44 2.07 -1.83 -3.12 116.25 114.77 2khq h VAL 102 Ca 0.00 -0.92 0.00 0.00 0.82 0.00 0.00 66.70 66.60 2khq h VAL 102 Cb 0.05 0.96 0.00 0.00 -1.52 0.00 0.00 31.29 30.78 2khq h VAL 102 CO 0.00 0.32 0.00 0.18 0.02 0.00 0.00 177.57 178.09 2khq n LEU 103 N -4.24 2.67 -4.88 2.57 4.77 -1.07 -5.00 117.00 111.83 2khq n LEU 103 Ca 0.02 -1.83 -0.30 0.00 -0.03 0.00 0.00 56.01 53.87 2khq n LEU 103 Cb 0.28 -0.18 -0.03 0.00 -2.33 0.00 0.00 43.42 41.17 2khq n LEU 103 CO 0.40 0.65 0.44 -1.61 -1.33 0.00 0.00 177.39 175.95 2khq s GLU 104 N -0.97 3.77 -0.14 3.23 0.41 -1.18 -5.08 118.70 118.74 2khq s GLU 104 Ca 0.20 0.46 -0.00 0.00 -0.41 0.00 0.00 54.97 55.22 2khq s GLU 104 Cb 0.11 -2.39 0.03 0.00 -1.78 0.00 0.00 34.13 30.10 2khq s GLU 104 CO 0.14 -0.04 -0.08 -1.58 -0.49 0.00 0.00 175.26 173.21 2khq s HIS 105 N -2.38 1.73 0.56 1.61 2.46 -1.26 -5.01 115.29 113.00 2khq s HIS 105 Ca 0.51 -0.98 -0.18 0.00 0.47 0.00 0.00 55.06 54.89 2khq s HIS 105 Cb -0.10 -1.35 -0.05 0.00 -0.13 0.00 0.00 32.58 30.95 2khq s HIS 105 CO 0.32 -0.59 1.08 -3.38 -2.47 0.00 0.00 174.74 169.70 2khq s HIS 106 N 1.63 2.83 0.64 3.88 -3.43 -1.26 -5.01 115.29 114.56 2khq s HIS 106 Ca 0.03 1.55 -0.15 0.00 -0.80 0.00 0.00 55.06 55.69 2khq s HIS 106 Cb -0.14 -3.14 -0.01 0.00 -1.43 0.00 0.00 32.58 27.86 2khq s HIS 106 CO -0.09 -1.28 1.08 -1.01 -2.00 0.00 0.00 174.74 171.45 2khq s HIS 107 N -2.10 2.80 0.22 0.38 3.76 -1.26 -4.95 115.29 114.15 2khq s HIS 107 Ca 0.68 1.53 0.01 0.00 -0.15 0.00 0.00 55.06 57.13 2khq s HIS 107 Cb -0.19 -3.08 0.21 0.00 1.11 0.00 0.00 32.58 30.63 2khq s HIS 107 CO 0.30 -1.43 1.56 0.45 -0.85 0.00 0.00 174.74 174.77 2khq h HIS 108 N 0.13 0.51 -2.75 1.40 3.86 -2.08 -3.40 115.15 112.82 2khq h HIS 108 Ca -0.47 -0.18 -0.56 0.00 -1.16 0.00 0.00 60.37 58.01 2khq h HIS 108 Cb 1.23 -0.10 -0.02 0.00 1.06 0.00 0.00 27.41 29.58 2khq h HIS 108 CO 0.57 0.85 1.05 -1.58 0.86 0.00 0.00 177.93 179.68 2khq s HIS 109 N -3.96 2.25 0.00 2.45 5.65 -1.26 -5.36 115.29 115.06 2khq s HIS 109 Ca -0.06 0.52 0.00 0.00 0.25 0.00 0.00 55.06 55.77 2khq s HIS 109 Cb 0.12 -3.83 0.00 0.00 -1.18 0.00 0.00 32.58 27.69 2khq s HIS 109 CO 0.82 -2.98 0.00 1.58 -0.65 0.00 0.00 174.74 173.51