#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 5.28 0.55 3.17 2.07 -1.26 -4.95 121.20 126.05 2khq s ILE 2 Ca 0.00 -0.30 -0.20 0.00 -1.41 0.00 0.00 60.65 58.74 2khq s ILE 2 Cb 0.00 -3.66 -0.05 0.00 0.13 0.00 0.00 42.46 38.87 2khq s ILE 2 CO 0.00 0.01 1.18 0.42 -1.91 0.00 0.00 174.94 174.64 2khq s THR 3 N -1.66 2.87 0.19 4.00 -4.23 -1.26 -1.15 115.64 114.40 2khq s THR 3 Ca 0.37 0.56 -0.12 0.00 -1.18 0.00 0.00 61.69 61.33 2khq s THR 3 Cb -0.12 -3.24 0.11 0.00 1.34 0.00 0.00 72.50 70.58 2khq s THR 3 CO 0.27 -0.09 1.85 0.15 -0.54 0.00 0.00 174.62 176.26 2khq h PHE 4 N 1.22 0.76 0.47 3.99 3.57 -0.78 0.12 116.94 126.29 2khq h PHE 4 Ca -0.50 0.02 -0.02 0.00 3.53 0.00 0.00 57.97 61.00 2khq h PHE 4 Cb 1.28 -0.26 0.00 0.00 2.79 0.00 0.00 35.95 39.76 2khq h PHE 4 CO 0.49 0.47 -0.25 0.00 -2.23 0.00 0.00 178.31 176.79 2khq h ALA 5 N 1.24 -0.67 -0.73 2.41 0.00 -1.78 0.10 119.26 119.83 2khq h ALA 5 Ca 0.24 -0.14 0.03 0.00 0.00 0.00 0.00 54.91 55.03 2khq h ALA 5 Cb -0.06 0.29 -0.04 0.00 0.00 0.00 0.00 17.79 17.98 2khq h ALA 5 CO -0.07 -0.88 0.46 -0.44 0.00 0.00 0.00 179.25 178.33 2khq h ASP 6 N -0.67 0.77 -0.32 0.00 5.19 -1.87 -2.50 116.42 117.02 2khq h ASP 6 Ca -0.06 -0.01 0.01 0.00 -0.62 0.00 0.00 57.03 56.35 2khq h ASP 6 Cb 0.53 -0.17 -0.02 0.00 0.18 0.00 0.00 39.33 39.85 2khq h ASP 6 CO 0.08 0.54 0.20 0.22 -3.12 0.00 0.00 179.24 177.16 2khq h TYR 7 N 0.91 0.37 -0.50 4.55 3.20 -0.47 -1.09 116.97 123.95 2khq h TYR 7 Ca 0.29 0.01 0.05 0.00 3.14 0.00 0.00 58.73 62.22 2khq h TYR 7 Cb -0.01 -0.12 -0.05 0.00 1.54 0.00 0.00 36.73 38.09 2khq h TYR 7 CO -0.04 0.23 0.23 0.35 -1.64 0.00 0.00 178.16 177.29 2khq h PHE 8 N 0.40 0.42 -0.15 -3.82 3.57 -0.38 0.48 116.94 117.47 2khq h PHE 8 Ca 0.12 0.02 -0.02 0.00 3.53 0.00 0.00 57.97 61.62 2khq h PHE 8 Cb -0.02 -0.12 -0.01 0.00 2.79 0.00 0.00 35.95 38.60 2khq h PHE 8 CO -0.07 0.19 0.01 -0.92 -2.23 0.00 0.00 178.31 175.29 2khq h TYR 9 N 0.45 0.28 -0.30 0.41 3.20 -1.24 -1.21 116.97 118.56 2khq h TYR 9 Ca 0.23 -0.04 -0.00 0.00 3.14 0.00 0.00 58.73 62.05 2khq h TYR 9 Cb 0.17 -0.07 -0.01 0.00 1.54 0.00 0.00 36.73 38.35 2khq h TYR 9 CO -0.12 0.46 0.17 0.37 -1.64 0.00 0.00 178.16 177.40 2khq h GLN 10 N 0.02 0.41 -0.34 1.82 -0.00 -0.77 0.18 115.11 116.43 2khq h GLN 10 Ca 0.04 -0.04 0.05 0.00 -0.00 0.00 0.00 58.65 58.70 2khq h GLN 10 Cb 0.34 -0.08 -0.05 0.00 0.00 0.00 0.00 27.48 27.69 2khq h GLN 10 CO 0.01 0.34 0.06 2.35 0.00 0.00 0.00 178.83 181.58 2khq h TRP 11 N 0.37 0.09 0.43 3.99 7.01 0.01 -0.86 115.95 127.00 2khq h TRP 11 Ca 0.11 0.02 -0.02 0.00 2.11 0.00 0.00 58.89 61.11 2khq h TRP 11 Cb 0.04 0.01 0.00 0.00 -2.10 0.00 0.00 29.16 27.11 2khq h TRP 11 CO -0.04 0.00 -0.21 -0.92 -2.79 0.00 0.00 178.44 174.49 2khq h TYR 12 N 0.17 -0.54 0.00 2.65 3.20 -0.94 -1.43 116.97 120.08 2khq h TYR 12 Ca 0.16 -0.01 -0.03 0.00 3.14 0.00 0.00 58.73 61.98 2khq h TYR 12 Cb 0.19 0.18 -0.00 0.00 1.54 0.00 0.00 36.73 38.63 2khq h TYR 12 CO -0.19 -0.29 -0.17 1.49 -1.64 0.00 0.00 178.16 177.37 2khq h GLU 13 N -0.68 0.00 0.00 1.82 4.81 -0.74 0.49 114.58 120.28 2khq h GLU 13 Ca -0.06 0.00 -0.22 0.00 -0.13 0.00 0.00 59.36 58.95 2khq h GLU 13 Cb 0.50 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 29.84 2khq h GLU 13 CO 0.10 0.17 -1.32 0.28 -0.73 0.00 0.00 179.01 177.50 2khq h VAL 14 N 0.00 0.96 0.00 0.32 2.07 -1.14 -3.37 116.25 115.10 2khq h VAL 14 Ca -0.00 -2.63 -0.18 0.00 0.82 0.00 0.00 66.70 64.71 2khq h VAL 14 Cb 0.32 2.42 -0.03 0.00 -1.52 0.00 0.00 31.29 32.48 2khq h VAL 14 CO 0.02 0.55 -1.64 0.59 0.02 0.00 0.00 177.57 177.11 2khq n ASN 15 N -3.10 2.29 -0.00 0.57 3.02 -0.54 -4.79 115.26 112.70 2khq n ASN 15 Ca -0.09 0.02 0.06 0.00 -0.03 0.00 0.00 54.58 54.54 2khq n ASN 15 Cb 0.93 -0.24 -0.08 0.00 -0.61 0.00 0.00 39.78 39.78 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 -3.08 1.76 -0.06 3.52 4.01 0.15 -4.74 118.16 119.71 2khq n LYS 16 Ca -0.21 -0.05 -0.12 0.00 -0.51 0.00 0.00 58.31 57.42 2khq n LYS 16 Cb 0.69 -1.18 -0.06 0.00 -0.51 0.00 0.00 35.03 33.97 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 -1.46 -1.57 -0.35 5.85 -1.16 -1.53 115.31 115.09 2khq h LEU 17 Ca 0.00 0.20 0.00 0.00 0.84 0.00 0.00 57.88 58.92 2khq h LEU 17 Cb 0.42 0.61 0.00 0.00 0.37 0.00 0.00 40.66 42.06 2khq h LEU 17 CO 0.00 -0.41 0.00 -0.81 -0.34 0.00 0.00 178.44 176.88 2khq n PRO 18 N -5.42 2.06 0.00 5.25 -0.05 -1.26 -3.32 135.00 132.25 2khq n PRO 18 Ca -0.03 -0.95 0.00 0.00 -0.05 0.00 0.00 63.50 62.47 2khq n PRO 18 Cb 0.36 -1.60 0.00 0.00 -0.05 0.00 0.00 33.50 32.21 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 0.19 0.00 -4.26 0.54 8.25 -0.59 -5.04 115.22 114.31 2khq n HIS 19 Ca 0.08 0.00 -0.21 0.00 -0.26 0.00 0.00 57.72 57.34 2khq n HIS 19 Cb 0.46 0.00 -0.12 0.00 1.12 0.00 0.00 29.99 31.45 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 -0.04 1.51 0.79 1.59 -7.23 -1.11 -5.11 120.40 110.80 2khq s VAL 20 Ca 0.00 -1.62 -0.06 0.00 -1.81 0.00 0.00 61.98 58.49 2khq s VAL 20 Cb 0.00 -1.52 0.14 0.00 0.56 0.00 0.00 36.38 35.56 2khq s VAL 20 CO 0.00 -0.24 1.09 -0.94 -0.31 0.00 0.00 175.10 174.70 2khq s SER 21 N -2.18 4.04 0.49 4.85 1.04 -1.26 -4.80 113.70 115.87 2khq s SER 21 Ca 0.07 -0.09 0.14 0.00 0.48 0.00 0.00 55.95 56.55 2khq s SER 21 Cb -0.08 -0.22 1.16 0.00 0.10 0.00 0.00 66.02 66.98 2khq s SER 21 CO 0.04 -2.09 2.10 -0.08 0.98 0.00 0.00 173.24 174.19 2khq h GLU 22 N -0.86 0.17 0.00 4.02 4.81 -1.98 0.19 114.58 120.94 2khq h GLU 22 Ca -0.40 -0.01 -0.00 0.00 -0.13 0.00 0.00 59.36 58.82 2khq h GLU 22 Cb 1.26 -0.04 0.00 0.00 0.63 0.00 0.00 28.75 30.60 2khq h GLU 22 CO 0.42 0.12 -0.00 0.66 -0.73 0.00 0.00 179.01 179.47 2khq h SER 23 N 0.18 -0.00 0.39 1.04 4.64 -2.00 -1.38 113.55 116.42 2khq h SER 23 Ca 0.09 -0.14 -0.12 0.00 -0.47 0.00 0.00 61.79 61.15 2khq h SER 23 Cb 0.13 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.21 2khq h SER 23 CO -0.02 0.14 -0.50 0.74 -0.87 0.00 0.00 176.83 176.32 2khq h THR 24 N -0.14 1.36 -0.02 2.95 2.02 -1.66 -2.17 112.91 115.24 2khq h THR 24 Ca -0.00 -1.75 0.02 0.00 0.77 0.00 0.00 66.41 65.46 2khq h THR 24 Cb 0.14 1.88 -0.03 0.00 -1.74 0.00 0.00 68.15 68.41 2khq h THR 24 CO 0.00 0.51 -0.11 0.11 0.37 0.00 0.00 175.52 176.40 2khq h LYS 25 N 0.11 -0.17 0.00 6.66 1.57 -0.43 -1.60 116.57 122.71 2khq h LYS 25 Ca 0.00 0.01 -0.06 0.00 -1.87 0.00 0.00 60.65 58.73 2khq h LYS 25 Cb 0.93 0.04 -0.01 0.00 0.08 0.00 0.00 32.23 33.27 2khq h LYS 25 CO 0.07 -0.12 -0.29 0.00 -0.57 0.00 0.00 179.45 178.54 2khq h ARG 26 N -0.18 0.00 -0.07 3.15 3.08 -1.11 0.04 114.38 119.29 2khq h ARG 26 Ca 0.05 0.00 0.03 0.00 0.07 0.00 0.00 59.98 60.12 2khq h ARG 26 Cb 0.24 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.26 2khq h ARG 26 CO -0.12 0.29 -0.10 0.45 -1.07 0.00 0.00 179.97 179.42 2khq h HIS 27 N 0.00 -0.25 -0.63 3.04 3.86 -0.78 0.23 115.15 120.63 2khq h HIS 27 Ca -0.00 0.01 -0.07 0.00 -1.16 0.00 0.00 60.37 59.15 2khq h HIS 27 Cb 0.57 0.13 -0.02 0.00 1.06 0.00 0.00 27.41 29.14 2khq h HIS 27 CO 0.00 -0.16 0.11 1.88 0.86 0.00 0.00 177.93 180.62 2khq h TYR 28 N -0.14 1.10 -0.54 2.45 0.05 -0.57 0.01 116.97 119.32 2khq h TYR 28 Ca 0.06 -0.15 -0.07 0.00 0.05 0.00 0.00 58.73 58.63 2khq h TYR 28 Cb 0.23 -0.30 -0.02 0.00 1.01 0.00 0.00 36.73 37.64 2khq h TYR 28 CO -0.20 0.93 0.07 0.93 -1.05 0.00 0.00 178.16 178.84 2khq h GLU 29 N 0.95 0.87 -0.45 4.88 5.08 -0.80 0.44 114.58 125.55 2khq h GLU 29 Ca 0.19 -0.21 -0.10 0.00 -1.00 0.00 0.00 59.36 58.24 2khq h GLU 29 Cb 0.42 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.55 2khq h GLU 29 CO 0.01 0.83 -0.12 0.77 -1.00 0.00 0.00 179.01 179.50 2khq h SER 30 N 0.82 0.88 -0.08 1.42 0.02 -0.28 -1.88 113.55 114.45 2khq h SER 30 Ca 0.17 -0.36 -0.00 0.00 -0.84 0.00 0.00 61.79 60.75 2khq h SER 30 Cb 0.40 -0.24 -0.00 0.00 0.14 0.00 0.00 62.40 62.69 2khq h SER 30 CO 0.01 1.04 0.04 0.00 -1.14 0.00 0.00 176.83 176.78 2khq h ALA 31 N 0.87 0.10 -0.82 3.77 0.00 -0.51 -2.53 119.26 120.14 2khq h ALA 31 Ca 0.11 -0.07 0.04 0.00 0.00 0.00 0.00 54.91 55.00 2khq h ALA 31 Cb 0.66 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 18.37 2khq h ALA 31 CO 0.05 -0.34 0.52 -0.92 0.00 0.00 0.00 179.25 178.56 2khq h TYR 32 N 0.01 0.98 -0.07 0.00 3.20 -0.08 0.21 116.97 121.22 2khq h TYR 32 Ca 0.03 0.03 -0.11 0.00 3.14 0.00 0.00 58.73 61.81 2khq h TYR 32 Cb 0.11 -0.32 -0.01 0.00 1.54 0.00 0.00 36.73 38.05 2khq h TYR 32 CO -0.03 0.55 -0.47 1.57 -1.64 0.00 0.00 178.16 178.13 2khq h LYS 33 N 1.00 0.17 0.04 1.82 2.10 -1.25 0.35 116.57 120.80 2khq h LYS 33 Ca 0.34 -0.09 -0.23 0.00 -2.00 0.00 0.00 60.65 58.67 2khq h LYS 33 Cb 0.05 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.38 2khq h LYS 33 CO -0.13 0.61 -1.02 0.45 -2.00 0.00 0.00 179.45 177.36 2khq h HIS 34 N 0.14 0.44 0.01 0.07 3.86 -0.94 -1.66 115.15 117.08 2khq h HIS 34 Ca 0.01 -0.27 -0.00 0.00 -1.16 0.00 0.00 60.37 58.94 2khq h HIS 34 Cb 0.88 -0.04 0.00 0.00 1.06 0.00 0.00 27.41 29.31 2khq h HIS 34 CO 0.01 1.13 -0.01 0.82 0.86 0.00 0.00 177.93 180.75 2khq h ILE 35 N 0.13 1.22 0.00 2.45 2.04 -0.31 -2.54 117.51 120.50 2khq h ILE 35 Ca -0.08 -0.70 -0.02 0.00 1.00 0.00 0.00 64.86 65.06 2khq h ILE 35 Cb 1.69 1.69 -0.00 0.00 -0.74 0.00 0.00 36.82 39.46 2khq h ILE 35 CO 0.17 0.18 -0.09 0.50 0.00 0.00 0.00 178.15 178.91 2khq h LYS 36 N -0.32 0.00 -0.24 2.37 3.64 -0.37 0.63 116.57 122.28 2khq h LYS 36 Ca -0.00 0.00 -0.05 0.00 -1.27 0.00 0.00 60.65 59.32 2khq h LYS 36 Cb 0.31 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.12 2khq h LYS 36 CO 0.00 0.09 -0.06 0.22 -2.27 0.00 0.00 179.45 177.43 2khq h ASP 37 N 0.00 0.47 0.09 4.20 3.58 -1.17 -3.31 116.42 120.28 2khq h ASP 37 Ca -0.00 -0.37 -0.26 0.00 0.42 0.00 0.00 57.03 56.82 2khq h ASP 37 Cb 0.18 -0.13 -0.01 0.00 1.72 0.00 0.00 39.33 41.10 2khq h ASP 37 CO 0.01 0.73 -1.35 0.45 -2.88 0.00 0.00 179.24 176.20 2khq h HIS 38 N 0.20 0.35 -3.50 0.28 3.86 -0.97 -3.43 115.15 111.95 2khq h HIS 38 Ca 0.06 -0.26 -0.69 0.00 -1.16 0.00 0.00 60.37 58.32 2khq h HIS 38 Cb 0.53 -0.01 -0.35 0.00 1.06 0.00 0.00 27.41 28.64 2khq h HIS 38 CO 0.05 1.53 -0.51 -0.06 0.86 0.00 0.00 177.93 179.80 2khq s PHE 39 N -2.45 3.54 -0.21 2.45 0.08 0.22 -4.93 117.98 116.68 2khq s PHE 39 Ca -0.21 -2.50 -0.18 0.00 0.12 0.00 0.00 56.93 54.15 2khq s PHE 39 Cb 0.04 -3.21 -0.19 0.00 -0.57 0.00 0.00 43.02 39.09 2khq s PHE 39 CO 0.73 -0.94 0.16 0.54 -0.10 0.00 0.00 175.22 175.61 2khq n ARG 40 N 4.31 0.60 -1.30 0.44 1.74 -1.25 -4.08 116.66 117.12 2khq n ARG 40 Ca 0.00 0.49 0.03 0.00 -0.77 0.00 0.00 57.85 57.60 2khq n ARG 40 Cb 0.40 -1.71 0.10 0.00 -1.02 0.00 0.00 32.46 30.23 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 -4.27 0.29 -3.09 -1.55 8.25 -1.26 -4.84 115.22 108.75 2khq n HIS 41 Ca -0.35 -1.14 -0.40 0.00 -0.26 0.00 0.00 57.72 55.57 2khq n HIS 41 Cb 0.76 -0.21 -0.05 0.00 1.12 0.00 0.00 29.99 31.61 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 -1.81 4.34 0.80 -0.41 2.47 -1.26 -4.98 119.74 118.88 2khq s LYS 42 Ca 0.36 0.75 -0.12 0.00 -1.56 0.00 0.00 55.97 55.40 2khq s LYS 42 Cb 0.38 -3.50 0.08 0.00 -1.46 0.00 0.00 37.83 33.33 2khq s LYS 42 CO -0.11 -0.06 1.16 -0.51 0.16 0.00 0.00 175.35 175.99 2khq s LEU 43 N 1.27 3.10 0.26 5.43 1.43 -1.26 -0.24 118.68 128.66 2khq s LEU 43 Ca 0.33 2.18 -0.03 0.00 -1.03 0.00 0.00 54.13 55.59 2khq s LEU 43 Cb -0.17 -4.57 0.44 0.00 0.03 0.00 0.00 46.19 41.93 2khq s LEU 43 CO 0.14 -2.49 1.82 0.25 0.23 0.00 0.00 176.35 176.29 2khq h LEU 44 N -0.99 0.74 -0.45 1.79 5.85 -1.37 -0.63 115.31 120.25 2khq h LEU 44 Ca -0.45 0.05 0.00 0.00 0.84 0.00 0.00 57.88 58.32 2khq h LEU 44 Cb 1.27 -0.09 0.00 0.00 0.37 0.00 0.00 40.66 42.21 2khq h LEU 44 CO 0.47 0.41 -0.15 2.29 -0.34 0.00 0.00 178.44 181.12 2khq n LYS 45 N -4.71 0.92 0.03 1.25 2.85 -1.26 -3.55 118.16 113.69 2khq n LYS 45 Ca 0.15 -0.45 0.11 0.00 -1.05 0.00 0.00 58.31 57.07 2khq n LYS 45 Cb 0.30 -1.49 0.09 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 -0.65 0.63 -4.59 -5.58 2.03 -0.27 -4.84 116.55 103.30 2khq n ASP 46 Ca 0.15 -0.18 -0.41 0.00 0.52 0.00 0.00 54.79 54.86 2khq n ASP 46 Cb 0.31 0.56 -0.03 0.00 -0.72 0.00 0.00 41.12 41.24 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 -3.14 3.13 0.19 5.18 -1.09 -1.05 -4.87 121.20 119.54 2khq s ILE 47 Ca 0.06 0.12 -0.30 0.00 -2.23 0.00 0.00 60.65 58.30 2khq s ILE 47 Cb 0.15 -3.21 -0.08 0.00 -1.58 0.00 0.00 42.46 37.74 2khq s ILE 47 CO 0.77 -0.16 1.06 -0.54 -1.23 0.00 0.00 174.94 174.84 2khq s LYS 48 N 6.68 4.65 0.49 2.79 -0.14 -1.26 -4.74 119.74 128.21 2khq s LYS 48 Ca 0.93 1.66 0.19 0.00 -1.36 0.00 0.00 55.97 57.39 2khq s LYS 48 Cb -0.26 -3.28 1.22 0.00 -1.68 0.00 0.00 37.83 33.83 2khq s LYS 48 CO 0.32 0.17 2.06 0.07 -0.76 0.00 0.00 175.35 177.20 2khq h ARG 49 N 4.89 0.00 -0.28 1.68 0.11 -1.92 0.21 114.38 119.06 2khq h ARG 49 Ca -0.44 0.00 -0.05 0.00 0.10 0.00 0.00 59.98 59.58 2khq h ARG 49 Cb 1.21 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 32.28 2khq h ARG 49 CO 0.71 0.13 -0.03 1.79 0.10 0.00 0.00 179.97 182.67 2khq h THR 50 N 0.00 1.27 -0.03 0.08 1.35 -1.90 -2.38 112.91 111.30 2khq h THR 50 Ca -0.00 -0.99 -0.12 0.00 -0.55 0.00 0.00 66.41 64.74 2khq h THR 50 Cb 0.25 1.36 -0.01 0.00 -1.73 0.00 0.00 68.15 68.02 2khq h THR 50 CO 0.02 0.32 -0.53 -0.33 -0.25 0.00 0.00 175.52 174.74 2khq h GLU 51 N 0.28 0.09 -0.79 4.72 4.39 -1.68 -2.32 114.58 119.28 2khq h GLU 51 Ca 0.08 -0.06 0.01 0.00 0.34 0.00 0.00 59.36 59.73 2khq h GLU 51 Cb 0.47 0.01 -0.04 0.00 -0.10 0.00 0.00 28.75 29.09 2khq h GLU 51 CO 0.02 0.60 0.52 -0.92 -1.16 0.00 0.00 179.01 178.07 2khq h TYR 52 N 0.07 1.00 -0.48 4.33 3.20 -0.53 -1.46 116.97 123.11 2khq h TYR 52 Ca -0.00 0.02 -0.09 0.00 3.14 0.00 0.00 58.73 61.80 2khq h TYR 52 Cb 0.97 -0.34 -0.02 0.00 1.54 0.00 0.00 36.73 38.88 2khq h TYR 52 CO 0.01 0.64 -0.05 0.37 -1.64 0.00 0.00 178.16 177.48 2khq h GLN 53 N 1.08 0.83 -0.58 1.82 5.75 -0.89 -1.68 115.11 121.44 2khq h GLN 53 Ca 0.29 -0.26 0.01 0.00 -0.15 0.00 0.00 58.65 58.55 2khq h GLN 53 Cb -0.11 -0.08 -0.03 0.00 1.07 0.00 0.00 27.48 28.32 2khq h GLN 53 CO -0.06 0.87 0.37 0.87 -2.65 0.00 0.00 178.83 178.23 2khq h LYS 54 N 0.76 0.73 -0.60 1.69 6.56 -1.03 0.24 116.57 124.92 2khq h LYS 54 Ca 0.14 -0.04 0.04 0.00 -1.06 0.00 0.00 60.65 59.72 2khq h LYS 54 Cb 0.54 -0.16 -0.05 0.00 -0.57 0.00 0.00 32.23 31.99 2khq h LYS 54 CO 0.03 0.48 0.35 0.35 -2.06 0.00 0.00 179.45 178.60 2khq h PHE 55 N 0.75 0.64 -0.34 -1.35 3.57 -0.94 -0.25 116.94 119.02 2khq h PHE 55 Ca 0.22 0.02 -0.09 0.00 3.53 0.00 0.00 57.97 61.65 2khq h PHE 55 Cb -0.05 -0.20 -0.01 0.00 2.79 0.00 0.00 35.95 38.48 2khq h PHE 55 CO -0.04 0.34 -0.15 -0.07 -2.23 0.00 0.00 178.31 176.15 2khq h LEU 56 N 0.67 0.72 -0.05 0.59 3.38 -0.73 -1.34 115.31 118.54 2khq h LEU 56 Ca 0.26 -0.40 0.00 0.00 0.09 0.00 0.00 57.88 57.83 2khq h LEU 56 Cb 0.10 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 40.65 2khq h LEU 56 CO -0.14 0.96 0.03 0.78 0.09 0.00 0.00 178.44 180.16 2khq h ASN 57 N 0.47 0.06 -0.34 -0.43 2.35 -0.20 0.21 115.58 117.70 2khq h ASN 57 Ca 0.08 -0.02 -0.05 0.00 -0.55 0.00 0.00 56.30 55.76 2khq h ASN 57 Cb 0.68 -0.01 -0.01 0.00 0.05 0.00 0.00 38.32 39.02 2khq h ASN 57 CO 0.05 0.06 0.01 -0.08 -1.65 0.00 0.00 177.43 175.82 2khq h GLU 58 N 0.05 0.59 -0.54 0.81 4.22 -1.06 -2.38 114.58 116.27 2khq h GLU 58 Ca 0.02 -0.18 -0.07 0.00 0.08 0.00 0.00 59.36 59.21 2khq h GLU 58 Cb 0.01 -0.06 -0.02 0.00 0.50 0.00 0.00 28.75 29.18 2khq h GLU 58 CO -0.00 0.70 0.07 -0.92 -2.18 0.00 0.00 179.01 176.68 2khq h TYR 59 N 0.40 0.91 0.00 0.92 5.03 -1.14 -2.32 116.97 120.77 2khq h TYR 59 Ca 0.10 -0.11 0.00 0.00 2.58 0.00 0.00 58.73 61.30 2khq h TYR 59 Cb 0.43 -0.26 0.00 0.00 1.55 0.00 0.00 36.73 38.45 2khq h TYR 59 CO 0.03 0.80 0.00 0.41 -1.32 0.00 0.00 178.16 178.08 2khq n GLY 60 N -0.71 -0.99 0.08 1.82 0.00 0.73 -2.00 105.19 104.11 2khq n GLY 60 Ca 0.03 -0.18 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 -1.05 0.74 -0.00 0.99 4.77 -0.87 -2.15 117.00 119.42 2khq n LEU 61 Ca 0.21 0.22 0.00 0.00 -0.03 0.00 0.00 56.01 56.41 2khq n LEU 61 Cb 0.13 -0.12 0.00 0.00 -2.33 0.00 0.00 43.42 41.10 2khq n LEU 61 CO 0.18 -0.09 0.31 0.35 -1.33 0.00 0.00 177.39 176.81 2khq n THR 62 N -2.31 0.25 -4.10 -5.08 -2.24 -0.91 -4.73 114.28 95.15 2khq n THR 62 Ca 0.02 -0.63 -0.08 0.00 -2.27 0.00 0.00 64.05 61.09 2khq n THR 62 Cb 0.48 0.87 -0.10 0.00 -2.10 0.00 0.00 70.33 69.49 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 -0.25 0.58 0.79 4.78 3.76 -0.85 -5.11 115.29 118.99 2khq s HIS 63 Ca 0.00 -1.09 -0.11 0.00 -0.15 0.00 0.00 55.06 53.70 2khq s HIS 63 Cb 0.00 -0.41 0.07 0.00 1.11 0.00 0.00 32.58 33.35 2khq s HIS 63 CO 0.00 -0.40 1.16 0.45 -0.85 0.00 0.00 174.74 175.10 2khq s SER 64 N -2.94 4.62 0.20 1.40 0.15 -1.26 -4.73 113.70 111.13 2khq s SER 64 Ca 0.10 0.78 -0.09 0.00 0.70 0.00 0.00 55.95 57.44 2khq s SER 64 Cb 0.08 -1.31 0.13 0.00 -1.71 0.00 0.00 66.02 63.20 2khq s SER 64 CO -0.08 -1.83 1.74 0.22 1.20 0.00 0.00 173.24 174.50 2khq h TYR 65 N -0.98 1.17 -0.15 3.44 3.20 -1.94 -2.02 116.97 119.68 2khq h TYR 65 Ca -0.46 -0.11 -0.14 0.00 3.14 0.00 0.00 58.73 61.17 2khq h TYR 65 Cb 1.32 -0.34 -0.01 0.00 1.54 0.00 0.00 36.73 39.24 2khq h TYR 65 CO 0.33 0.91 -0.49 0.93 -1.64 0.00 0.00 178.16 178.20 2khq h GLU 66 N 1.08 0.40 -0.37 1.82 5.08 -1.98 0.10 114.58 120.72 2khq h GLU 66 Ca 0.24 -0.23 -0.04 0.00 -1.00 0.00 0.00 59.36 58.33 2khq h GLU 66 Cb 0.28 0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.53 2khq h GLU 66 CO -0.01 0.81 0.09 1.15 -1.00 0.00 0.00 179.01 180.05 2khq h THR 67 N 0.32 1.23 -0.09 1.13 2.02 -1.84 -0.28 112.91 115.40 2khq h THR 67 Ca 0.02 -0.77 -0.14 0.00 0.77 0.00 0.00 66.41 66.28 2khq h THR 67 Cb 0.98 1.02 -0.01 0.00 -1.74 0.00 0.00 68.15 68.40 2khq h THR 67 CO 0.09 0.26 -0.58 -0.29 0.37 0.00 0.00 175.52 175.37 2khq h ILE 68 N 0.45 1.37 -0.18 3.11 2.10 -1.30 -2.72 117.51 120.35 2khq h ILE 68 Ca 0.12 -1.91 0.04 0.00 1.08 0.00 0.00 64.86 64.18 2khq h ILE 68 Cb 0.31 1.94 -0.03 0.00 -1.09 0.00 0.00 36.82 37.94 2khq h ILE 68 CO 0.00 0.57 -0.04 -0.09 -1.08 0.00 0.00 178.15 177.51 2khq h ARG 69 N 0.21 0.01 -0.25 2.19 2.43 -0.41 0.45 114.38 119.01 2khq h ARG 69 Ca -0.00 -0.00 0.05 0.00 -0.81 0.00 0.00 59.98 59.22 2khq h ARG 69 Cb 1.08 -0.00 -0.05 0.00 -0.42 0.00 0.00 29.97 30.57 2khq h ARG 69 CO 0.09 0.01 -0.07 0.87 -1.51 0.00 0.00 179.97 179.36 2khq h LYS 70 N 0.01 -0.01 -0.25 0.20 6.56 -0.97 0.52 116.57 122.64 2khq h LYS 70 Ca 0.09 0.00 0.06 0.00 -1.06 0.00 0.00 60.65 59.74 2khq h LYS 70 Cb 0.13 0.00 -0.06 0.00 -0.57 0.00 0.00 32.23 31.73 2khq h LYS 70 CO -0.18 -0.01 -0.16 1.25 -2.06 0.00 0.00 179.45 178.29 2khq h LEU 71 N -0.01 -0.52 -1.04 2.94 5.85 -1.13 -0.86 115.31 120.55 2khq h LEU 71 Ca 0.12 0.11 -0.03 0.00 0.84 0.00 0.00 57.88 58.93 2khq h LEU 71 Cb 0.20 0.27 -0.03 0.00 0.37 0.00 0.00 40.66 41.46 2khq h LEU 71 CO -0.27 -0.20 0.35 -1.13 -0.34 0.00 0.00 178.44 176.86 2khq h ASN 72 N -0.14 0.93 -0.41 1.25 -1.24 -0.50 -1.35 115.58 114.11 2khq h ASN 72 Ca 0.14 -0.10 0.01 0.00 0.71 0.00 0.00 56.30 57.05 2khq h ASN 72 Cb 0.35 -0.24 -0.02 0.00 0.73 0.00 0.00 38.32 39.14 2khq h ASN 72 CO -0.34 0.79 0.27 0.28 -1.29 0.00 0.00 177.43 177.14 2khq h SER 73 N 1.03 0.46 -0.31 1.15 0.02 -0.04 0.14 113.55 115.99 2khq h SER 73 Ca 0.25 -0.01 -0.02 0.00 -0.84 0.00 0.00 61.79 61.17 2khq h SER 73 Cb 0.10 -0.11 -0.01 0.00 0.14 0.00 0.00 62.40 62.52 2khq h SER 73 CO -0.03 0.33 0.10 1.88 -1.14 0.00 0.00 176.83 177.96 2khq h TYR 74 N 0.54 0.50 -0.75 3.45 0.05 -0.67 -1.75 116.97 118.34 2khq h TYR 74 Ca 0.15 -0.05 -0.06 0.00 0.05 0.00 0.00 58.73 58.83 2khq h TYR 74 Cb -0.05 -0.14 -0.03 0.00 1.01 0.00 0.00 36.73 37.52 2khq h TYR 74 CO -0.05 0.51 0.25 0.82 -1.05 0.00 0.00 178.16 178.64 2khq h ILE 75 N 0.34 1.26 -0.14 -2.88 2.04 -1.04 0.18 117.51 117.28 2khq h ILE 75 Ca 0.10 -0.89 0.03 0.00 1.00 0.00 0.00 64.86 65.10 2khq h ILE 75 Cb 0.24 0.42 -0.03 0.00 -0.74 0.00 0.00 36.82 36.71 2khq h ILE 75 CO -0.00 0.35 -0.06 -0.09 0.00 0.00 0.00 178.15 178.35 2khq h ARG 76 N 1.11 -0.03 -0.51 2.37 9.65 -0.55 -1.44 114.38 124.98 2khq h ARG 76 Ca 0.24 0.00 -0.07 0.00 -1.10 0.00 0.00 59.98 59.06 2khq h ARG 76 Cb 0.29 0.01 -0.02 0.00 -1.39 0.00 0.00 29.97 28.85 2khq h ARG 76 CO -0.01 -0.02 0.05 -0.91 2.80 0.00 0.00 179.97 181.88 2khq h ASN 77 N -0.04 0.78 0.26 -3.80 -0.26 -0.92 -0.16 115.58 111.44 2khq h ASN 77 Ca 0.07 -0.17 -0.01 0.00 -0.56 0.00 0.00 56.30 55.63 2khq h ASN 77 Cb 0.15 -0.21 0.00 0.00 -1.06 0.00 0.00 38.32 37.20 2khq h ASN 77 CO -0.16 0.81 -0.12 0.00 -1.06 0.00 0.00 177.43 176.90 2khq h ALA 78 N 1.28 -0.34 -0.57 -0.83 0.00 -0.63 -0.67 119.26 117.49 2khq h ALA 78 Ca 0.16 -0.13 -0.07 0.00 0.00 0.00 0.00 54.91 54.87 2khq h ALA 78 Cb 0.40 0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.30 2khq h ALA 78 CO 0.01 -0.62 0.10 0.74 0.00 0.00 0.00 179.25 179.48 2khq h PHE 79 N -0.49 1.00 -0.70 0.00 0.04 -1.17 -2.68 116.94 112.94 2khq h PHE 79 Ca -0.04 -0.14 -0.03 0.00 2.80 0.00 0.00 57.97 60.57 2khq h PHE 79 Cb 0.37 -0.28 -0.03 0.00 2.20 0.00 0.00 35.95 38.21 2khq h PHE 79 CO -0.02 0.87 0.33 0.22 -0.60 0.00 0.00 178.31 179.12 2khq h ASP 80 N 0.84 0.92 -0.80 2.17 3.58 -0.97 0.14 116.42 122.29 2khq h ASP 80 Ca 0.18 -0.14 0.03 0.00 0.42 0.00 0.00 57.03 57.52 2khq h ASP 80 Cb 0.41 -0.24 -0.05 0.00 1.72 0.00 0.00 39.33 41.17 2khq h ASP 80 CO 0.01 0.80 0.51 -0.78 -2.88 0.00 0.00 179.24 176.90 2khq h ASP 81 N 0.98 0.85 -0.46 2.28 3.58 -0.99 0.91 116.42 123.57 2khq h ASP 81 Ca 0.24 -0.00 -0.13 0.00 0.42 0.00 0.00 57.03 57.55 2khq h ASP 81 Cb 0.12 -0.19 -0.01 0.00 1.72 0.00 0.00 39.33 40.98 2khq h ASP 81 CO -0.03 0.58 -0.23 0.00 -2.88 0.00 0.00 179.24 176.68 2khq h ALA 82 N 1.34 0.64 0.00 -0.78 0.00 -1.05 -2.98 119.26 116.43 2khq h ALA 82 Ca 0.32 -0.40 -0.09 0.00 0.00 0.00 0.00 54.91 54.75 2khq h ALA 82 Cb 0.01 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 2khq h ALA 82 CO -0.11 0.64 -0.41 0.97 0.00 0.00 0.00 179.25 180.33 2khq h ILE 83 N 0.81 1.24 -0.60 0.00 2.10 -0.14 0.35 117.51 121.26 2khq h ILE 83 Ca 0.10 -1.44 0.14 0.00 1.08 0.00 0.00 64.86 64.74 2khq h ILE 83 Cb 0.81 1.79 -0.03 0.00 -1.09 0.00 0.00 36.82 38.30 2khq h ILE 83 CO 0.07 0.40 0.42 0.45 -1.08 0.00 0.00 178.15 178.41 2khq h HIS 84 N 0.00 0.22 0.00 2.19 3.86 -0.67 0.35 115.15 121.10 2khq h HIS 84 Ca -0.00 0.01 0.00 0.00 -1.16 0.00 0.00 60.37 59.21 2khq h HIS 84 Cb 0.76 -0.07 0.00 0.00 1.06 0.00 0.00 27.41 29.16 2khq h HIS 84 CO 0.00 0.09 -0.88 0.39 0.86 0.00 0.00 177.93 178.39 2khq n GLU 85 N -4.43 0.08 -0.96 2.45 1.02 -0.61 -4.94 120.64 113.25 2khq n GLU 85 Ca 0.11 -0.01 0.00 0.00 -0.02 0.00 0.00 57.16 57.24 2khq n GLU 85 Cb 0.53 -1.52 0.00 0.00 -0.02 0.00 0.00 31.44 30.43 2khq n GLU 85 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2khq n GLY 86 N 1.46 0.49 0.18 0.62 0.00 0.11 -4.91 105.19 103.14 2khq n GLY 86 Ca 0.04 -0.29 0.04 0.00 0.00 0.00 0.00 46.02 45.80 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 0.00 -2.50 1.61 3.20 -1.21 -3.44 116.97 114.64 2khq h TYR 87 Ca 0.00 0.00 -0.56 0.00 3.14 0.00 0.00 58.73 61.31 2khq h TYR 87 Cb 0.00 0.00 -0.14 0.00 1.54 0.00 0.00 36.73 38.13 2khq h TYR 87 CO 0.00 0.41 -0.76 0.54 -1.64 0.00 0.00 178.16 176.72 2khq s VAL 88 N -3.74 2.23 0.00 1.81 0.11 -1.23 -4.90 120.40 114.68 2khq s VAL 88 Ca -0.01 -2.31 0.00 0.00 -2.93 0.00 0.00 61.98 56.73 2khq s VAL 88 Cb 0.12 -2.20 0.00 0.00 -1.53 0.00 0.00 36.38 32.77 2khq s VAL 88 CO 0.70 -0.44 0.00 2.30 -3.33 0.00 0.00 175.10 174.34 2khq n ILE 89 N -0.47 0.00 -1.67 7.04 -5.35 -1.26 -4.58 119.36 113.07 2khq n ILE 89 Ca -0.07 0.00 -0.49 0.00 -0.27 0.00 0.00 62.75 61.93 2khq n ILE 89 Cb 0.60 -1.65 -0.05 0.00 -1.74 0.00 0.00 39.64 36.80 2khq n ILE 89 CO 0.00 0.00 0.00 0.29 -1.76 0.00 0.00 176.55 175.08 2khq n LYS 90 N -0.49 1.99 -1.64 6.28 4.76 -1.26 -4.81 118.16 122.99 2khq n LYS 90 Ca 0.00 0.73 -0.52 0.00 -2.87 0.00 0.00 58.31 55.65 2khq n LYS 90 Cb 0.00 -2.52 -0.06 0.00 -1.84 0.00 0.00 35.03 30.62 2khq n LYS 90 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 2khq n ASN 91 N 5.14 2.29 0.00 4.39 3.02 -1.26 -4.82 115.26 124.02 2khq n ASN 91 Ca 0.21 1.09 0.00 0.00 -0.03 0.00 0.00 54.58 55.85 2khq n ASN 91 Cb 0.27 -1.24 0.01 0.00 -0.61 0.00 0.00 39.78 38.21 2khq n ASN 91 CO 0.00 0.00 0.00 -2.65 -2.62 0.00 0.00 177.26 171.99 2khq n PRO 92 N 3.79 0.00 0.00 3.52 -0.02 -1.26 -1.21 135.00 139.82 2khq n PRO 92 Ca 0.20 0.45 0.05 0.00 -2.02 0.00 0.00 63.50 62.18 2khq n PRO 92 Cb 0.21 -1.50 0.29 0.00 -0.02 0.00 0.00 33.50 32.47 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 -1.45 0.00 -0.27 3.45 -2.24 -1.26 -3.15 114.28 109.36 2khq n THR 93 Ca 0.00 0.00 0.19 0.00 -2.27 0.00 0.00 64.05 61.97 2khq n THR 93 Cb 0.01 -0.42 0.49 0.00 -2.10 0.00 0.00 70.33 68.31 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 0.61 -3.20 4.78 3.20 -1.51 -3.20 116.97 117.65 2khq h TYR 94 Ca 0.00 0.02 -0.63 0.00 3.14 0.00 0.00 58.73 61.26 2khq h TYR 94 Cb 0.00 -0.19 -0.41 0.00 1.54 0.00 0.00 36.73 37.68 2khq h TYR 94 CO 0.00 0.14 -0.65 0.15 -1.64 0.00 0.00 178.16 176.16 2khq s LYS 95 N -5.48 1.87 -0.50 1.82 -0.14 -1.19 -5.03 119.74 111.09 2khq s LYS 95 Ca -0.09 -2.60 0.03 0.00 -1.36 0.00 0.00 55.97 51.96 2khq s LYS 95 Cb 0.23 -3.05 0.14 0.00 -1.68 0.00 0.00 37.83 33.48 2khq s LYS 95 CO 0.79 -1.16 0.30 0.00 -0.76 0.00 0.00 175.35 174.52 2khq s ALA 96 N -0.35 2.63 -0.40 5.17 0.00 -1.21 -4.32 121.76 123.28 2khq s ALA 96 Ca 0.19 -2.96 -0.15 0.00 0.00 0.00 0.00 51.96 49.04 2khq s ALA 96 Cb -0.21 -1.97 0.02 0.00 0.00 0.00 0.00 23.12 20.96 2khq s ALA 96 CO -0.04 -2.05 0.31 -1.21 0.00 0.00 0.00 175.76 172.77 2khq s GLU 97 N -0.16 3.04 -1.30 0.00 2.02 -1.26 -5.00 118.70 116.05 2khq s GLU 97 Ca 0.21 -0.95 -0.13 0.00 0.02 0.00 0.00 54.97 54.12 2khq s GLU 97 Cb -0.18 -3.96 0.13 0.00 0.10 0.00 0.00 34.13 30.22 2khq s GLU 97 CO -0.05 -0.72 1.81 1.28 0.02 0.00 0.00 175.26 177.60 2khq n LEU 98 N 5.20 6.07 -4.35 1.80 4.77 -1.26 -4.76 117.00 124.46 2khq n LEU 98 Ca -0.11 -4.39 -0.45 0.00 -0.03 0.00 0.00 56.01 51.03 2khq n LEU 98 Cb 0.47 -1.59 -0.00 0.00 -2.33 0.00 0.00 43.42 39.97 2khq n LEU 98 CO 0.41 0.97 0.79 -2.28 -1.33 0.00 0.00 177.39 175.95 2khq s HIS 99 N 1.84 4.06 -0.62 -1.77 2.46 -1.26 -4.98 115.29 115.01 2khq s HIS 99 Ca 0.44 -2.46 -0.26 0.00 0.47 0.00 0.00 55.06 53.25 2khq s HIS 99 Cb 0.06 -3.90 -0.04 0.00 -0.13 0.00 0.00 32.58 28.57 2khq s HIS 99 CO -0.00 -1.02 2.05 0.00 -2.47 0.00 0.00 174.74 173.29 2khq s ALA 100 N -0.57 1.88 -1.91 1.58 0.00 -1.26 -4.79 121.76 116.69 2khq s ALA 100 Ca 0.30 -0.59 0.27 0.00 0.00 0.00 0.00 51.96 51.94 2khq s ALA 100 Cb -0.09 -4.36 1.59 0.00 0.00 0.00 0.00 23.12 20.26 2khq s ALA 100 CO -0.07 -4.27 1.97 0.43 0.00 0.00 0.00 175.76 173.81 2khq n SER 101 N 14.07 0.00 0.00 0.00 7.64 -0.91 -2.57 113.62 131.85 2khq n SER 101 Ca 0.28 -0.74 -0.10 0.00 1.01 0.00 0.00 58.87 59.33 2khq n SER 101 Cb 0.52 -0.04 0.05 0.00 -1.01 0.00 0.00 64.21 63.72 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 1.32 -3.52 0.44 2.07 -1.85 -3.42 116.25 111.29 2khq h VAL 102 Ca 0.00 -1.81 -0.72 0.00 0.82 0.00 0.00 66.70 65.00 2khq h VAL 102 Cb 0.04 1.77 -0.21 0.00 -1.52 0.00 0.00 31.29 31.37 2khq h VAL 102 CO 0.00 0.56 -0.43 -0.76 0.02 0.00 0.00 177.57 176.96 2khq s LEU 103 N -8.35 5.05 -0.30 2.57 1.02 -1.06 -5.04 118.68 112.57 2khq s LEU 103 Ca -0.07 -0.85 -0.07 0.00 0.02 0.00 0.00 54.13 53.16 2khq s LEU 103 Cb 0.11 -2.16 0.02 0.00 0.02 0.00 0.00 46.19 44.17 2khq s LEU 103 CO 0.84 -0.43 0.08 -0.70 0.02 0.00 0.00 176.35 176.16 2khq s GLU 104 N 1.69 3.00 0.22 1.70 2.12 -1.26 -4.96 118.70 121.21 2khq s GLU 104 Ca 0.05 -0.92 0.06 0.00 0.36 0.00 0.00 54.97 54.53 2khq s GLU 104 Cb -0.19 -3.37 0.19 0.00 0.26 0.00 0.00 34.13 31.02 2khq s GLU 104 CO 0.10 -0.48 1.51 1.25 -0.54 0.00 0.00 175.26 177.10 2khq h HIS 105 N 8.22 0.17 -4.50 5.30 -0.00 -1.99 -3.43 115.15 118.92 2khq h HIS 105 Ca -0.30 -0.08 -0.47 0.00 -0.00 0.00 0.00 60.37 59.53 2khq h HIS 105 Cb 1.12 -0.03 0.11 0.00 -0.00 0.00 0.00 27.41 28.61 2khq h HIS 105 CO 0.61 0.79 0.40 -1.58 -0.00 0.00 0.00 177.93 178.14 2khq s HIS 106 N -3.49 2.74 -0.21 5.26 5.65 -1.26 -5.08 115.29 118.89 2khq s HIS 106 Ca -0.02 0.72 -0.03 0.00 0.25 0.00 0.00 55.06 55.97 2khq s HIS 106 Cb 0.12 -3.55 0.07 0.00 -1.18 0.00 0.00 32.58 28.03 2khq s HIS 106 CO 0.79 -1.96 0.05 -1.58 -0.65 0.00 0.00 174.74 171.39 2khq s HIS 107 N -3.57 1.01 0.02 3.88 2.46 -1.26 -5.13 115.29 112.70 2khq s HIS 107 Ca 0.64 -0.91 0.05 0.00 0.47 0.00 0.00 55.06 55.31 2khq s HIS 107 Cb -0.11 -1.06 -0.02 0.00 -0.13 0.00 0.00 32.58 31.26 2khq s HIS 107 CO 0.50 -0.64 -0.14 -3.38 -2.47 0.00 0.00 174.74 168.61 2khq s HIS 108 N 1.86 1.24 0.00 3.88 -3.43 -1.26 -5.02 115.29 112.56 2khq s HIS 108 Ca 0.00 -0.31 0.00 0.00 -0.80 0.00 0.00 55.06 53.95 2khq s HIS 108 Cb -0.17 -0.76 0.00 0.00 -1.43 0.00 0.00 32.58 30.22 2khq s HIS 108 CO -0.11 0.02 0.00 1.58 -2.00 0.00 0.00 174.74 174.23 2khq n HIS 109 N 2.18 0.00 -0.21 0.38 -0.00 -1.26 -5.24 115.22 111.07 2khq n HIS 109 Ca -0.17 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.01 2khq n HIS 109 Cb 0.55 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.42 2khq n HIS 109 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38