#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2khq s ILE 2 N 0.00 0.16 0.33 2.02 2.07 -1.26 -5.11 121.20 119.40 2khq s ILE 2 Ca 0.00 -1.31 -0.27 0.00 -1.41 0.00 0.00 60.65 57.66 2khq s ILE 2 Cb 0.00 -1.21 -0.09 0.00 0.13 0.00 0.00 42.46 41.29 2khq s ILE 2 CO 0.00 -0.72 1.03 0.42 -1.91 0.00 0.00 174.94 173.76 2khq s THR 3 N -3.37 3.78 0.15 4.00 -4.23 -1.26 -2.41 115.64 112.29 2khq s THR 3 Ca 0.02 1.56 -0.16 0.00 -1.18 0.00 0.00 61.69 61.93 2khq s THR 3 Cb 0.03 -3.91 0.01 0.00 1.34 0.00 0.00 72.50 69.98 2khq s THR 3 CO -0.08 0.20 1.79 0.15 -0.54 0.00 0.00 174.62 176.14 2khq h PHE 4 N 3.24 0.54 0.12 3.99 3.57 0.20 0.24 116.94 128.83 2khq h PHE 4 Ca -0.47 0.00 0.01 0.00 3.53 0.00 0.00 57.97 61.04 2khq h PHE 4 Cb 1.21 -0.18 -0.02 0.00 2.79 0.00 0.00 35.95 39.76 2khq h PHE 4 CO 0.59 0.37 -0.14 0.00 -2.23 0.00 0.00 178.31 176.90 2khq h ALA 5 N 1.12 -0.27 -0.63 2.41 0.00 -1.79 0.27 119.26 120.38 2khq h ALA 5 Ca 0.15 -0.03 -0.05 0.00 0.00 0.00 0.00 54.91 54.97 2khq h ALA 5 Cb -0.01 0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.96 2khq h ALA 5 CO -0.03 -0.67 0.19 -0.44 0.00 0.00 0.00 179.25 178.30 2khq h ASP 6 N -0.31 0.92 -0.28 0.00 5.19 -1.89 -1.46 116.42 118.59 2khq h ASP 6 Ca 0.01 -0.21 -0.00 0.00 -0.62 0.00 0.00 57.03 56.21 2khq h ASP 6 Cb 0.30 -0.24 -0.01 0.00 0.18 0.00 0.00 39.33 39.56 2khq h ASP 6 CO -0.05 0.88 0.16 0.22 -3.12 0.00 0.00 179.24 177.33 2khq h TYR 7 N 0.90 0.39 -0.59 4.55 3.20 -0.22 0.26 116.97 125.46 2khq h TYR 7 Ca 0.20 -0.01 0.01 0.00 3.14 0.00 0.00 58.73 62.07 2khq h TYR 7 Cb 0.30 -0.12 -0.03 0.00 1.54 0.00 0.00 36.73 38.41 2khq h TYR 7 CO 0.02 0.31 0.39 0.35 -1.64 0.00 0.00 178.16 177.59 2khq h PHE 8 N 0.35 0.73 -0.18 -3.82 3.57 -0.26 0.46 116.94 117.79 2khq h PHE 8 Ca 0.10 0.02 -0.03 0.00 3.53 0.00 0.00 57.97 61.59 2khq h PHE 8 Cb 0.05 -0.25 -0.01 0.00 2.79 0.00 0.00 35.95 38.54 2khq h PHE 8 CO -0.04 0.45 0.00 -0.92 -2.23 0.00 0.00 178.31 175.58 2khq h TYR 9 N 0.78 0.35 -0.13 0.41 3.20 -1.03 -0.78 116.97 119.78 2khq h TYR 9 Ca 0.22 -0.06 0.00 0.00 3.14 0.00 0.00 58.73 62.03 2khq h TYR 9 Cb -0.07 -0.09 -0.01 0.00 1.54 0.00 0.00 36.73 38.10 2khq h TYR 9 CO -0.04 0.53 0.08 0.37 -1.64 0.00 0.00 178.16 177.46 2khq h GLN 10 N 0.08 0.17 -0.13 1.82 4.15 -0.18 0.66 115.11 121.67 2khq h GLN 10 Ca 0.05 -0.01 0.04 0.00 0.77 0.00 0.00 58.65 59.50 2khq h GLN 10 Cb 0.39 -0.04 -0.05 0.00 0.21 0.00 0.00 27.48 27.99 2khq h GLN 10 CO 0.01 0.13 -0.18 2.35 -1.93 0.00 0.00 178.83 179.21 2khq h TRP 11 N 0.15 -0.46 -0.29 3.99 7.01 -0.03 -1.93 115.95 124.38 2khq h TRP 11 Ca 0.05 0.02 0.00 0.00 2.11 0.00 0.00 58.89 61.07 2khq h TRP 11 Cb 0.00 0.22 -0.01 0.00 -2.10 0.00 0.00 29.16 27.27 2khq h TRP 11 CO -0.06 -0.25 0.19 -0.92 -2.79 0.00 0.00 178.44 174.60 2khq h TYR 12 N -0.22 0.37 0.00 2.65 3.20 -0.91 0.28 116.97 122.34 2khq h TYR 12 Ca 0.10 0.01 -0.00 0.00 3.14 0.00 0.00 58.73 61.97 2khq h TYR 12 Cb 0.37 -0.12 -0.00 0.00 1.54 0.00 0.00 36.73 38.51 2khq h TYR 12 CO -0.29 0.24 -0.02 1.49 -1.64 0.00 0.00 178.16 177.94 2khq h GLU 13 N 0.39 0.00 0.01 1.82 4.81 -0.48 -0.82 114.58 120.31 2khq h GLU 13 Ca 0.11 0.00 -0.36 0.00 -0.13 0.00 0.00 59.36 58.98 2khq h GLU 13 Cb -0.04 0.00 -0.06 0.00 0.63 0.00 0.00 28.75 29.28 2khq h GLU 13 CO -0.02 0.02 -2.27 0.28 -0.73 0.00 0.00 179.01 176.29 2khq n VAL 14 N -3.20 1.48 -0.10 0.32 0.31 -0.76 -4.50 118.33 111.88 2khq n VAL 14 Ca -0.02 -0.76 -0.18 0.00 -0.01 0.00 0.00 64.34 63.37 2khq n VAL 14 Cb 0.15 -0.90 -0.08 0.00 -0.91 0.00 0.00 33.84 32.10 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 -2.99 1.87 -0.01 4.52 2.85 0.94 -4.65 115.26 117.80 2khq n ASN 15 Ca -0.33 0.45 0.03 0.00 -0.11 0.00 0.00 54.58 54.62 2khq n ASN 15 Cb 1.09 -0.90 -0.03 0.00 1.24 0.00 0.00 39.78 41.18 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 -4.45 4.83 0.10 1.20 4.76 -0.41 -4.76 118.16 119.43 2khq n LYS 16 Ca -0.28 -0.02 -0.13 0.00 -2.87 0.00 0.00 58.31 55.01 2khq n LYS 16 Cb 0.60 -0.80 -0.06 0.00 -1.84 0.00 0.00 35.03 32.93 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 0.03 -0.89 -1.52 -0.35 5.85 -1.58 -0.79 115.31 116.06 2khq h LEU 17 Ca 0.00 0.11 0.00 0.00 0.84 0.00 0.00 57.88 58.83 2khq h LEU 17 Cb 0.15 0.34 0.00 0.00 0.37 0.00 0.00 40.66 41.52 2khq h LEU 17 CO 0.00 -0.39 0.00 -0.81 -0.34 0.00 0.00 178.44 176.90 2khq n PRO 18 N -5.41 1.97 0.00 5.25 -0.05 -1.26 -4.02 135.00 131.48 2khq n PRO 18 Ca -0.06 -0.86 0.00 0.00 -0.05 0.00 0.00 63.50 62.53 2khq n PRO 18 Cb 0.32 -1.60 0.00 0.00 -0.05 0.00 0.00 33.50 32.17 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 0.16 0.00 -1.86 0.54 8.25 -0.79 -5.08 115.22 116.44 2khq n HIS 19 Ca 0.08 0.00 -0.31 0.00 -0.26 0.00 0.00 57.72 57.23 2khq n HIS 19 Cb 0.45 0.06 0.02 0.00 1.12 0.00 0.00 29.99 31.64 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 -1.93 4.28 0.76 1.59 -7.23 -0.37 -5.07 120.40 112.44 2khq s VAL 20 Ca 0.00 0.74 -0.09 0.00 -1.81 0.00 0.00 61.98 60.82 2khq s VAL 20 Cb 0.00 -3.72 0.07 0.00 0.56 0.00 0.00 36.38 33.29 2khq s VAL 20 CO 0.00 -0.97 1.10 -0.44 -0.31 0.00 0.00 175.10 174.48 2khq s SER 21 N -4.22 4.65 0.55 4.85 0.01 -1.26 -4.85 113.70 113.43 2khq s SER 21 Ca 0.56 0.62 0.24 0.00 1.31 0.00 0.00 55.95 58.68 2khq s SER 21 Cb -0.11 -1.18 1.54 0.00 0.21 0.00 0.00 66.02 66.47 2khq s SER 21 CO 0.53 -1.76 2.18 1.05 0.41 0.00 0.00 173.24 175.65 2khq h GLU 22 N -0.84 0.00 0.11 12.44 9.09 -1.97 -0.98 114.58 132.44 2khq h GLU 22 Ca -0.45 0.00 -0.01 0.00 0.05 0.00 0.00 59.36 58.95 2khq h GLU 22 Cb 1.32 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 28.42 2khq h GLU 22 CO 0.63 0.04 -0.05 0.66 0.05 0.00 0.00 179.01 180.33 2khq h SER 23 N 0.00 -0.13 0.22 3.06 4.64 -1.99 -1.56 113.55 117.79 2khq h SER 23 Ca -0.00 -0.14 -0.08 0.00 -0.47 0.00 0.00 61.79 61.10 2khq h SER 23 Cb 0.08 0.03 -0.01 0.00 -0.31 0.00 0.00 62.40 62.19 2khq h SER 23 CO 0.00 0.06 -0.31 0.74 -0.87 0.00 0.00 176.83 176.46 2khq h THR 24 N -0.32 1.25 -0.83 2.95 2.02 -1.73 -1.33 112.91 114.92 2khq h THR 24 Ca -0.02 -1.20 0.02 0.00 0.77 0.00 0.00 66.41 65.99 2khq h THR 24 Cb 0.26 1.54 -0.05 0.00 -1.74 0.00 0.00 68.15 68.17 2khq h THR 24 CO 0.03 0.35 0.54 0.11 0.37 0.00 0.00 175.52 176.92 2khq h LYS 25 N 0.13 1.04 0.00 6.66 1.57 -0.98 -0.34 116.57 124.65 2khq h LYS 25 Ca 0.02 -0.06 -0.13 0.00 -1.87 0.00 0.00 60.65 58.61 2khq h LYS 25 Cb 0.62 -0.24 -0.02 0.00 0.08 0.00 0.00 32.23 32.68 2khq h LYS 25 CO 0.05 0.69 -0.62 0.00 -0.57 0.00 0.00 179.45 179.00 2khq h ARG 26 N 1.07 0.00 -0.25 3.15 3.08 -0.66 -1.69 114.38 119.09 2khq h ARG 26 Ca 0.32 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.37 2khq h ARG 26 Cb -0.04 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.00 2khq h ARG 26 CO -0.10 0.62 0.15 0.45 -1.07 0.00 0.00 179.97 180.02 2khq h HIS 27 N 0.00 0.33 -0.91 3.04 3.86 -0.40 0.84 115.15 121.91 2khq h HIS 27 Ca -0.01 -0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.19 2khq h HIS 27 Cb 1.18 -0.11 -0.04 0.00 1.06 0.00 0.00 27.41 29.49 2khq h HIS 27 CO 0.00 0.25 0.51 1.88 0.86 0.00 0.00 177.93 181.43 2khq h TYR 28 N 0.32 1.23 -0.40 2.45 0.05 -0.94 0.14 116.97 119.81 2khq h TYR 28 Ca 0.09 -0.02 0.01 0.00 0.05 0.00 0.00 58.73 58.85 2khq h TYR 28 Cb 0.02 -0.40 -0.02 0.00 1.01 0.00 0.00 36.73 37.34 2khq h TYR 28 CO -0.05 0.84 0.26 0.93 -1.05 0.00 0.00 178.16 179.10 2khq h GLU 29 N 1.26 0.52 -0.43 4.88 5.08 -0.98 0.37 114.58 125.29 2khq h GLU 29 Ca 0.32 -0.03 -0.02 0.00 -1.00 0.00 0.00 59.36 58.63 2khq h GLU 29 Cb 0.00 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.12 2khq h GLU 29 CO -0.05 0.35 0.20 0.77 -1.00 0.00 0.00 179.01 179.27 2khq h SER 30 N 0.54 0.56 -0.05 1.42 0.02 -0.37 -0.49 113.55 115.19 2khq h SER 30 Ca 0.15 -0.13 0.00 0.00 -0.84 0.00 0.00 61.79 60.97 2khq h SER 30 Cb -0.05 -0.14 -0.00 0.00 0.14 0.00 0.00 62.40 62.34 2khq h SER 30 CO -0.04 0.54 0.02 0.00 -1.14 0.00 0.00 176.83 176.21 2khq h ALA 31 N 1.05 0.05 -0.91 3.77 0.00 -0.41 -2.68 119.26 120.12 2khq h ALA 31 Ca 0.15 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 2khq h ALA 31 Cb 0.13 -0.00 -0.04 0.00 0.00 0.00 0.00 17.79 17.87 2khq h ALA 31 CO -0.02 -0.46 0.52 -0.92 0.00 0.00 0.00 179.25 178.37 2khq h TYR 32 N 0.04 1.23 -0.29 0.00 3.20 -0.04 -0.48 116.97 120.64 2khq h TYR 32 Ca 0.02 -0.02 -0.09 0.00 3.14 0.00 0.00 58.73 61.78 2khq h TYR 32 Cb 0.01 -0.40 -0.01 0.00 1.54 0.00 0.00 36.73 37.86 2khq h TYR 32 CO -0.09 0.83 -0.20 1.57 -1.64 0.00 0.00 178.16 178.64 2khq h LYS 33 N 1.27 0.53 -0.25 1.82 2.10 -0.95 0.50 116.57 121.58 2khq h LYS 33 Ca 0.32 -0.18 -0.18 0.00 -2.00 0.00 0.00 60.65 58.62 2khq h LYS 33 Cb -0.01 -0.04 -0.00 0.00 -0.90 0.00 0.00 32.23 31.28 2khq h LYS 33 CO -0.06 0.70 -0.54 0.45 -2.00 0.00 0.00 179.45 178.00 2khq h HIS 34 N 0.47 0.95 -0.41 0.07 3.86 -1.10 -2.11 115.15 116.88 2khq h HIS 34 Ca 0.08 -0.33 -0.03 0.00 -1.16 0.00 0.00 60.37 58.92 2khq h HIS 34 Cb 0.61 -0.18 -0.02 0.00 1.06 0.00 0.00 27.41 28.88 2khq h HIS 34 CO 0.02 1.13 0.15 0.82 0.86 0.00 0.00 177.93 180.91 2khq h ILE 35 N 0.58 1.21 -0.29 2.45 2.04 -0.48 0.13 117.51 123.15 2khq h ILE 35 Ca 0.01 -0.66 0.02 0.00 1.00 0.00 0.00 64.86 65.23 2khq h ILE 35 Cb 1.12 0.87 -0.01 0.00 -0.74 0.00 0.00 36.82 38.06 2khq h ILE 35 CO 0.11 0.24 0.19 0.50 0.00 0.00 0.00 178.15 179.20 2khq h LYS 36 N 0.52 0.31 0.03 2.37 3.64 0.04 0.34 116.57 123.82 2khq h LYS 36 Ca 0.14 -0.02 -0.05 0.00 -1.27 0.00 0.00 60.65 59.44 2khq h LYS 36 Cb 0.23 -0.07 0.01 0.00 -0.41 0.00 0.00 32.23 31.98 2khq h LYS 36 CO -0.01 0.21 -0.23 0.22 -2.27 0.00 0.00 179.45 177.37 2khq h ASP 37 N 0.32 0.15 0.45 4.20 3.58 -0.88 -3.23 116.42 121.02 2khq h ASP 37 Ca 0.11 -0.93 -0.23 0.00 0.42 0.00 0.00 57.03 56.41 2khq h ASP 37 Cb 0.06 -0.05 0.00 0.00 1.72 0.00 0.00 39.33 41.07 2khq h ASP 37 CO -0.02 1.06 -1.00 -0.74 -2.88 0.00 0.00 179.24 175.66 2khq h HIS 38 N -0.74 0.52 -2.59 0.28 2.76 -0.81 -3.37 115.15 111.19 2khq h HIS 38 Ca -0.04 -0.31 -0.60 0.00 -2.20 0.00 0.00 60.37 57.22 2khq h HIS 38 Cb 1.12 -0.05 -0.41 0.00 1.55 0.00 0.00 27.41 29.62 2khq h HIS 38 CO 0.23 1.15 -0.66 1.19 -1.30 0.00 0.00 177.93 178.54 2khq n PHE 39 N -3.68 2.74 -2.39 5.26 3.72 0.12 -5.02 117.46 118.21 2khq n PHE 39 Ca -0.06 -4.10 -0.39 0.00 -0.05 0.00 0.00 57.45 52.85 2khq n PHE 39 Cb 0.87 -0.50 -0.03 0.00 -0.94 0.00 0.00 39.48 38.88 2khq n PHE 39 CO 0.00 0.00 0.00 1.03 -0.05 0.00 0.00 176.76 177.74 2khq s ARG 40 N -1.70 3.11 -1.29 -1.08 0.52 -1.22 -3.30 118.95 113.99 2khq s ARG 40 Ca 0.32 -0.33 -0.01 0.00 -0.52 0.00 0.00 55.73 55.19 2khq s ARG 40 Cb 0.06 -4.66 0.00 0.00 0.52 0.00 0.00 34.95 30.86 2khq s ARG 40 CO -0.11 -2.44 0.11 0.72 0.02 0.00 0.00 175.30 173.61 2khq n HIS 41 N 10.48 -0.92 -2.65 -0.53 8.25 -1.26 -4.99 115.22 123.59 2khq n HIS 41 Ca 0.19 0.09 -0.42 0.00 -0.26 0.00 0.00 57.72 57.33 2khq n HIS 41 Cb 0.50 -3.32 -0.04 0.00 1.12 0.00 0.00 29.99 28.25 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 -4.93 4.59 0.34 -0.41 2.47 -1.21 -4.87 119.74 115.72 2khq s LYS 42 Ca 0.05 1.51 -0.29 0.00 -1.56 0.00 0.00 55.97 55.69 2khq s LYS 42 Cb -0.02 -3.40 -0.11 0.00 -1.46 0.00 0.00 37.83 32.84 2khq s LYS 42 CO 0.07 0.02 1.49 -0.51 0.16 0.00 0.00 175.35 176.57 2khq s LEU 43 N 0.53 4.34 0.47 5.43 1.43 -1.26 0.83 118.68 130.46 2khq s LEU 43 Ca 0.51 2.95 0.13 0.00 -1.03 0.00 0.00 54.13 56.69 2khq s LEU 43 Cb -0.24 -3.65 1.08 0.00 0.03 0.00 0.00 46.19 43.41 2khq s LEU 43 CO 0.30 -0.83 2.09 0.17 0.23 0.00 0.00 176.35 178.31 2khq h LEU 44 N 3.64 0.17 -1.17 1.79 -0.00 -1.73 0.23 115.31 118.24 2khq h LEU 44 Ca -0.49 -0.01 0.00 0.00 -0.00 0.00 0.00 57.88 57.38 2khq h LEU 44 Cb 1.23 -0.04 0.00 0.00 -0.00 0.00 0.00 40.66 41.85 2khq h LEU 44 CO 0.69 0.15 0.00 2.29 -0.00 0.00 0.00 178.44 181.57 2khq n LYS 45 N -4.49 1.78 0.00 0.17 -0.00 -1.26 -3.38 118.16 110.98 2khq n LYS 45 Ca -0.01 -1.16 0.10 0.00 -0.00 0.00 0.00 58.31 57.24 2khq n LYS 45 Cb 0.10 -1.42 0.05 0.00 -0.00 0.00 0.00 35.03 33.76 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 0.39 2.35 -4.63 -5.58 2.03 0.79 -4.88 116.55 107.01 2khq n ASP 46 Ca 0.17 -1.67 -0.43 0.00 0.52 0.00 0.00 54.79 53.38 2khq n ASP 46 Cb 0.36 0.21 -0.03 0.00 -0.72 0.00 0.00 41.12 40.95 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 -1.96 3.70 0.50 5.18 1.09 -1.13 -4.92 121.20 123.66 2khq s ILE 47 Ca 0.21 0.80 -0.20 0.00 -1.10 0.00 0.00 60.65 60.35 2khq s ILE 47 Cb 0.17 -3.68 -0.07 0.00 -1.06 0.00 0.00 42.46 37.81 2khq s ILE 47 CO 0.37 -0.26 1.08 -0.54 -0.10 0.00 0.00 174.94 175.49 2khq s LYS 48 N 4.57 3.64 0.36 2.79 -0.14 -1.26 -4.74 119.74 124.96 2khq s LYS 48 Ca 0.71 1.48 0.05 0.00 -1.36 0.00 0.00 55.97 56.85 2khq s LYS 48 Cb -0.26 -2.09 0.72 0.00 -1.68 0.00 0.00 37.83 34.52 2khq s LYS 48 CO 0.29 -0.58 1.98 0.00 -0.76 0.00 0.00 175.35 176.27 2khq h ARG 49 N 1.48 0.75 -0.29 1.68 -0.00 -1.87 -0.37 114.38 115.75 2khq h ARG 49 Ca -0.50 -0.05 -0.17 0.00 -0.50 0.00 0.00 59.98 58.76 2khq h ARG 49 Cb 1.24 -0.17 -0.00 0.00 0.00 0.00 0.00 29.97 31.04 2khq h ARG 49 CO 0.58 0.50 -0.51 1.79 0.00 0.00 0.00 179.97 182.33 2khq h THR 50 N 0.77 1.28 -0.69 2.04 1.35 -1.90 -2.63 112.91 113.14 2khq h THR 50 Ca 0.28 -1.70 -0.03 0.00 -0.55 0.00 0.00 66.41 64.42 2khq h THR 50 Cb 0.14 1.59 -0.03 0.00 -1.73 0.00 0.00 68.15 68.12 2khq h THR 50 CO -0.08 0.55 0.33 -0.33 -0.25 0.00 0.00 175.52 175.74 2khq h GLU 51 N 0.64 1.00 -0.61 4.72 4.39 -1.57 0.28 114.58 123.43 2khq h GLU 51 Ca 0.02 -0.15 -0.06 0.00 0.34 0.00 0.00 59.36 59.51 2khq h GLU 51 Cb 1.10 -0.18 -0.02 0.00 -0.10 0.00 0.00 28.75 29.55 2khq h GLU 51 CO 0.11 0.79 0.13 -0.92 -1.16 0.00 0.00 179.01 177.96 2khq h TYR 52 N 0.96 1.04 -0.47 4.33 3.20 -1.13 0.22 116.97 125.12 2khq h TYR 52 Ca 0.24 -0.13 -0.04 0.00 3.14 0.00 0.00 58.73 61.93 2khq h TYR 52 Cb 0.13 -0.29 -0.02 0.00 1.54 0.00 0.00 36.73 38.09 2khq h TYR 52 CO 0.01 0.88 0.13 0.37 -1.64 0.00 0.00 178.16 177.90 2khq h GLN 53 N 0.89 0.74 -0.75 1.82 -0.00 -1.07 -1.51 115.11 115.24 2khq h GLN 53 Ca 0.19 -0.17 0.00 0.00 -0.00 0.00 0.00 58.65 58.67 2khq h GLN 53 Cb 0.38 -0.10 -0.04 0.00 0.00 0.00 0.00 27.48 27.72 2khq h GLN 53 CO 0.01 0.72 0.48 0.87 0.00 0.00 0.00 178.83 180.91 2khq h LYS 54 N 0.63 0.99 -0.91 1.69 1.57 -0.10 -0.25 116.57 120.19 2khq h LYS 54 Ca 0.15 -0.07 0.04 0.00 -1.87 0.00 0.00 60.65 58.90 2khq h LYS 54 Cb 0.30 -0.22 -0.06 0.00 0.08 0.00 0.00 32.23 32.34 2khq h LYS 54 CO -0.00 0.67 0.58 0.35 -0.57 0.00 0.00 179.45 180.49 2khq h PHE 55 N 1.02 1.09 -0.44 -1.35 3.57 -0.29 -0.18 116.94 120.36 2khq h PHE 55 Ca 0.27 0.03 -0.10 0.00 3.53 0.00 0.00 57.97 61.70 2khq h PHE 55 Cb -0.09 -0.36 -0.02 0.00 2.79 0.00 0.00 35.95 38.27 2khq h PHE 55 CO -0.02 0.61 -0.14 -0.07 -2.23 0.00 0.00 178.31 176.46 2khq h LEU 56 N 1.11 0.82 0.14 0.59 3.38 -0.55 -0.82 115.31 119.97 2khq h LEU 56 Ca 0.37 -0.26 -0.01 0.00 0.09 0.00 0.00 57.88 58.07 2khq h LEU 56 Cb 0.04 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 40.57 2khq h LEU 56 CO -0.13 0.96 -0.07 0.78 0.09 0.00 0.00 178.44 180.08 2khq h ASN 57 N 0.73 -0.15 -1.01 -0.43 -0.26 -0.12 0.98 115.58 115.32 2khq h ASN 57 Ca 0.12 -0.02 0.01 0.00 -0.56 0.00 0.00 56.30 55.85 2khq h ASN 57 Cb 0.64 0.04 -0.05 0.00 -1.06 0.00 0.00 38.32 37.89 2khq h ASN 57 CO 0.05 -0.08 0.67 -0.33 -1.06 0.00 0.00 177.43 176.67 2khq h GLU 58 N -0.21 1.32 -0.19 0.81 4.39 -0.94 -2.09 114.58 117.66 2khq h GLU 58 Ca -0.02 -0.08 -0.15 0.00 0.34 0.00 0.00 59.36 59.45 2khq h GLU 58 Cb 0.17 -0.30 -0.01 0.00 -0.10 0.00 0.00 28.75 28.51 2khq h GLU 58 CO 0.03 0.87 -0.52 -0.92 -1.16 0.00 0.00 179.01 177.31 2khq h TYR 59 N 1.35 0.67 0.00 4.33 3.20 -0.94 -2.79 116.97 122.80 2khq h TYR 59 Ca 0.37 -0.23 0.00 0.00 3.14 0.00 0.00 58.73 62.02 2khq h TYR 59 Cb -0.14 -0.13 0.00 0.00 1.54 0.00 0.00 36.73 38.00 2khq h TYR 59 CO -0.00 0.94 0.00 0.41 -1.64 0.00 0.00 178.16 177.87 2khq n GLY 60 N 0.19 -0.96 0.07 1.82 0.00 0.32 -1.28 105.19 105.36 2khq n GLY 60 Ca -0.03 -0.16 0.12 0.00 0.00 0.00 0.00 46.02 45.95 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 -1.08 0.70 0.00 0.99 4.77 -0.88 -1.41 117.00 120.10 2khq n LEU 61 Ca 0.19 0.18 0.00 0.00 -0.03 0.00 0.00 56.01 56.35 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 0.17 -0.06 0.01 0.35 -1.33 0.00 0.00 177.39 176.53 2khq n THR 62 N -2.23 0.00 -4.32 -5.08 -2.24 -0.87 -4.77 114.28 94.78 2khq n THR 62 Ca 0.02 -0.43 -0.17 0.00 -2.27 0.00 0.00 64.05 61.19 2khq n THR 62 Cb 0.47 1.01 -0.10 0.00 -2.10 0.00 0.00 70.33 69.61 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 -0.82 1.54 0.77 4.78 3.76 -0.40 -5.12 115.29 119.80 2khq s HIS 63 Ca 0.00 -1.31 -0.11 0.00 -0.15 0.00 0.00 55.06 53.49 2khq s HIS 63 Cb 0.00 -0.84 0.06 0.00 1.11 0.00 0.00 32.58 32.91 2khq s HIS 63 CO 0.00 -0.47 1.14 0.45 -0.85 0.00 0.00 174.74 175.00 2khq s SER 64 N -3.33 4.81 0.05 1.40 0.15 -1.26 -4.69 113.70 110.83 2khq s SER 64 Ca 0.37 0.85 -0.20 0.00 0.70 0.00 0.00 55.95 57.67 2khq s SER 64 Cb 0.06 -1.45 -0.13 0.00 -1.71 0.00 0.00 66.02 62.80 2khq s SER 64 CO 0.16 -1.71 1.39 0.22 1.20 0.00 0.00 173.24 174.50 2khq h TYR 65 N -0.89 0.47 -0.28 3.44 3.20 -1.95 -1.91 116.97 119.05 2khq h TYR 65 Ca -0.46 -0.13 -0.04 0.00 3.14 0.00 0.00 58.73 61.25 2khq h TYR 65 Cb 1.31 -0.10 -0.02 0.00 1.54 0.00 0.00 36.73 39.46 2khq h TYR 65 CO 0.37 0.73 0.02 1.49 -1.64 0.00 0.00 178.16 179.13 2khq h GLU 66 N 0.07 0.42 -0.05 1.82 4.81 -1.97 0.21 114.58 119.89 2khq h GLU 66 Ca 0.04 -0.07 -0.01 0.00 -0.13 0.00 0.00 59.36 59.19 2khq h GLU 66 Cb 0.63 -0.07 -0.00 0.00 0.63 0.00 0.00 28.75 29.93 2khq h GLU 66 CO 0.03 0.43 0.00 1.15 -0.73 0.00 0.00 179.01 179.90 2khq h THR 67 N 0.41 1.25 -0.25 0.32 2.02 -1.89 0.23 112.91 115.00 2khq h THR 67 Ca 0.09 -0.76 -0.10 0.00 0.77 0.00 0.00 66.41 66.42 2khq h THR 67 Cb 0.24 1.67 -0.01 0.00 -1.74 0.00 0.00 68.15 68.30 2khq h THR 67 CO 0.00 0.21 -0.26 -0.29 0.37 0.00 0.00 175.52 175.55 2khq h ILE 68 N -0.21 1.27 -0.65 3.11 2.10 -1.09 0.85 117.51 122.88 2khq h ILE 68 Ca 0.01 -1.29 -0.04 0.00 1.08 0.00 0.00 64.86 64.63 2khq h ILE 68 Cb 0.33 1.36 -0.03 0.00 -1.09 0.00 0.00 36.82 37.39 2khq h ILE 68 CO 0.00 0.41 0.27 -0.09 -1.08 0.00 0.00 178.15 177.66 2khq h ARG 69 N 0.43 0.97 -0.24 2.19 2.43 -0.39 0.73 114.38 120.50 2khq h ARG 69 Ca 0.06 -0.17 -0.18 0.00 -0.81 0.00 0.00 59.98 58.89 2khq h ARG 69 Cb 0.69 -0.16 -0.00 0.00 -0.42 0.00 0.00 29.97 30.07 2khq h ARG 69 CO 0.05 0.80 -0.56 -0.22 -1.51 0.00 0.00 179.97 178.54 2khq h LYS 70 N 0.91 0.72 -0.02 0.20 3.64 -0.19 -1.61 116.57 120.22 2khq h LYS 70 Ca 0.22 -0.46 0.02 0.00 -1.27 0.00 0.00 60.65 59.16 2khq h LYS 70 Cb 0.19 0.06 -0.03 0.00 -0.41 0.00 0.00 32.23 32.04 2khq h LYS 70 CO -0.02 1.09 -0.12 1.25 -2.27 0.00 0.00 179.45 179.38 2khq h LEU 71 N 0.55 -0.35 -0.82 5.20 5.85 -0.59 0.12 115.31 125.26 2khq h LEU 71 Ca 0.01 0.06 0.14 0.00 0.84 0.00 0.00 57.88 58.92 2khq h LEU 71 Cb 1.14 0.15 -0.09 0.00 0.37 0.00 0.00 40.66 42.23 2khq h LEU 71 CO 0.12 -0.17 0.42 -1.13 -0.34 0.00 0.00 178.44 177.34 2khq h ASN 72 N -0.19 0.51 -0.19 1.25 -1.24 -0.75 -1.60 115.58 113.38 2khq h ASN 72 Ca 0.05 0.09 -0.00 0.00 0.71 0.00 0.00 56.30 57.14 2khq h ASN 72 Cb 0.26 0.00 -0.01 0.00 0.73 0.00 0.00 38.32 39.30 2khq h ASN 72 CO -0.14 0.23 0.11 -1.28 -1.29 0.00 0.00 177.43 175.06 2khq h SER 73 N 0.62 0.23 -0.04 1.15 0.87 -0.63 0.23 113.55 115.98 2khq h SER 73 Ca 0.44 -0.07 0.04 0.00 -1.23 0.00 0.00 61.79 60.96 2khq h SER 73 Cb 0.59 -0.06 -0.05 0.00 -0.44 0.00 0.00 62.40 62.44 2khq h SER 73 CO -0.35 0.24 -0.27 1.88 -0.53 0.00 0.00 176.83 177.80 2khq h TYR 74 N 0.21 -0.72 -0.43 2.24 0.05 -0.07 0.26 116.97 118.51 2khq h TYR 74 Ca 0.07 0.03 -0.08 0.00 0.05 0.00 0.00 58.73 58.80 2khq h TYR 74 Cb 0.06 0.33 -0.02 0.00 1.01 0.00 0.00 36.73 38.10 2khq h TYR 74 CO -0.04 -0.36 -0.05 0.82 -1.05 0.00 0.00 178.16 177.48 2khq h ILE 75 N -0.39 1.24 -0.47 -2.88 2.04 -1.29 -0.84 117.51 114.92 2khq h ILE 75 Ca 0.07 -1.04 -0.09 0.00 1.00 0.00 0.00 64.86 64.80 2khq h ILE 75 Cb 0.49 0.97 -0.02 0.00 -0.74 0.00 0.00 36.82 37.52 2khq h ILE 75 CO -0.26 0.36 -0.07 -0.09 0.00 0.00 0.00 178.15 178.08 2khq h ARG 76 N 0.67 0.82 -0.49 2.37 2.43 -0.31 -0.63 114.38 119.25 2khq h ARG 76 Ca 0.13 -0.26 -0.08 0.00 -0.81 0.00 0.00 59.98 58.96 2khq h ARG 76 Cb 0.49 -0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 29.95 2khq h ARG 76 CO 0.03 0.87 0.00 -0.91 -1.51 0.00 0.00 179.97 178.45 2khq h ASN 77 N 0.75 0.85 -0.43 -3.80 2.35 -0.03 0.22 115.58 115.49 2khq h ASN 77 Ca 0.13 -0.31 0.01 0.00 -0.55 0.00 0.00 56.30 55.59 2khq h ASN 77 Cb 0.56 -0.23 -0.03 0.00 0.05 0.00 0.00 38.32 38.68 2khq h ASN 77 CO 0.03 0.95 0.26 0.00 -1.65 0.00 0.00 177.43 177.03 2khq h ALA 78 N 0.93 0.54 -0.02 -0.83 0.00 -0.72 -1.27 119.26 117.89 2khq h ALA 78 Ca 0.14 -0.02 -0.12 0.00 0.00 0.00 0.00 54.91 54.91 2khq h ALA 78 Cb 0.51 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.14 2khq h ALA 78 CO 0.02 -0.05 -0.55 0.74 0.00 0.00 0.00 179.25 179.42 2khq h PHE 79 N 0.54 0.07 -0.98 0.00 0.04 -1.05 -0.36 116.94 115.20 2khq h PHE 79 Ca 0.17 -0.02 0.00 0.00 2.80 0.00 0.00 57.97 60.91 2khq h PHE 79 Cb -0.02 -0.01 -0.05 0.00 2.20 0.00 0.00 35.95 38.07 2khq h PHE 79 CO -0.06 0.59 0.62 0.22 -0.60 0.00 0.00 178.31 179.08 2khq h ASP 80 N 0.04 1.14 -0.34 2.17 1.82 -0.32 0.31 116.42 121.24 2khq h ASP 80 Ca -0.00 -0.05 -0.15 0.00 -0.39 0.00 0.00 57.03 56.44 2khq h ASP 80 Cb 0.98 -0.29 -0.00 0.00 0.68 0.00 0.00 39.33 40.70 2khq h ASP 80 CO 0.07 0.85 -0.36 0.44 -1.61 0.00 0.00 179.24 178.63 2khq h ASP 81 N 1.33 0.90 0.06 2.28 3.32 -0.92 -1.80 116.42 121.60 2khq h ASP 81 Ca 0.35 -0.47 0.01 0.00 0.02 0.00 0.00 57.03 56.94 2khq h ASP 81 Cb -0.12 -0.25 -0.01 0.00 0.22 0.00 0.00 39.33 39.17 2khq h ASP 81 CO -0.07 1.19 -0.09 0.00 -1.72 0.00 0.00 179.24 178.56 2khq h ALA 82 N 0.74 -0.15 -0.17 3.45 0.00 -0.33 -0.85 119.26 121.95 2khq h ALA 82 Ca 0.05 -0.01 -0.06 0.00 0.00 0.00 0.00 54.91 54.88 2khq h ALA 82 Cb 0.95 0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.86 2khq h ALA 82 CO 0.09 -0.60 -0.18 0.97 0.00 0.00 0.00 179.25 179.53 2khq h ILE 83 N -0.18 1.21 0.00 0.00 2.10 -0.47 0.32 117.51 120.49 2khq h ILE 83 Ca 0.01 -0.97 -0.05 0.00 1.08 0.00 0.00 64.86 64.94 2khq h ILE 83 Cb 0.19 1.29 -0.01 0.00 -1.09 0.00 0.00 36.82 37.20 2khq h ILE 83 CO -0.04 0.30 -0.22 -0.74 -1.08 0.00 0.00 178.15 176.37 2khq h HIS 84 N 0.26 0.00 -0.02 2.19 2.76 -0.66 -1.93 115.15 117.75 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 0.48 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.44 2khq h HIS 84 CO 0.01 0.22 -0.32 0.39 -1.30 0.00 0.00 177.93 176.92 2khq n GLU 85 N -4.18 1.51 -1.79 5.26 -0.58 -0.38 -4.95 120.64 115.52 2khq n GLU 85 Ca -0.02 -1.22 -0.00 0.00 -0.42 0.00 0.00 57.16 55.49 2khq n GLU 85 Cb 0.28 -1.47 -0.00 0.00 -0.57 0.00 0.00 31.44 29.67 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 1.39 0.37 0.08 0.62 0.00 -0.49 -4.98 105.19 102.18 2khq n GLY 86 Ca 0.11 -0.92 -0.02 0.00 0.00 0.00 0.00 46.02 45.19 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 -0.07 -3.30 1.61 5.03 -0.65 -3.45 116.97 116.13 2khq h TYR 87 Ca -0.01 -0.00 -0.63 0.00 2.58 0.00 0.00 58.73 60.67 2khq h TYR 87 Cb 0.79 0.02 -0.20 0.00 1.55 0.00 0.00 36.73 38.89 2khq h TYR 87 CO 0.01 0.00 -0.65 0.08 -1.32 0.00 0.00 178.16 176.28 2khq s VAL 88 N -1.86 4.06 -0.00 1.81 1.01 -1.25 -4.99 120.40 119.18 2khq s VAL 88 Ca -0.02 -0.30 -0.25 0.00 0.00 0.00 0.00 61.98 61.41 2khq s VAL 88 Cb -0.00 -2.79 -0.19 0.00 0.00 0.00 0.00 36.38 33.40 2khq s VAL 88 CO 0.07 0.49 1.35 -0.29 0.00 0.00 0.00 175.10 176.72 2khq h ILE 89 N 5.07 1.31 -3.49 2.22 2.10 -1.94 -3.38 117.51 119.40 2khq h ILE 89 Ca -0.32 -0.93 -0.57 0.00 1.08 0.00 0.00 64.86 64.11 2khq h ILE 89 Cb 1.19 1.94 -0.39 0.00 -1.09 0.00 0.00 36.82 38.47 2khq h ILE 89 CO 0.64 0.24 -0.78 -0.54 -1.08 0.00 0.00 178.15 176.64 2khq s LYS 90 N -4.61 1.23 0.31 2.19 -0.14 -1.26 -5.03 119.74 112.43 2khq s LYS 90 Ca -0.15 -0.78 -0.30 0.00 -1.36 0.00 0.00 55.97 53.38 2khq s LYS 90 Cb 0.02 -2.40 -0.12 0.00 -1.68 0.00 0.00 37.83 33.65 2khq s LYS 90 CO 0.67 -0.62 1.49 0.09 -0.76 0.00 0.00 175.35 176.22 2khq n ASN 91 N 4.82 3.47 -0.11 2.83 3.02 -1.26 -4.85 115.26 123.18 2khq n ASN 91 Ca -0.11 1.17 0.00 0.00 -0.03 0.00 0.00 54.58 55.62 2khq n ASN 91 Cb 0.45 -1.55 0.00 0.00 -0.61 0.00 0.00 39.78 38.07 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 1.55 0.61 0.05 3.52 -0.02 -1.26 -3.04 135.00 136.40 2khq n PRO 92 Ca 0.07 0.00 0.13 0.00 -2.02 0.00 0.00 63.50 61.69 2khq n PRO 92 Cb 0.36 -1.07 0.51 0.00 -0.02 0.00 0.00 33.50 33.28 2khq n PRO 92 CO 0.00 0.00 0.00 0.25 1.98 0.00 0.00 175.50 177.73 2khq n THR 93 N -0.35 0.28 -2.31 3.45 -2.24 -1.26 -4.58 114.28 107.28 2khq n THR 93 Ca 0.00 -0.14 -0.40 0.00 -2.27 0.00 0.00 64.05 61.25 2khq n THR 93 Cb 0.03 -0.52 -0.03 0.00 -2.10 0.00 0.00 70.33 67.71 2khq n THR 93 CO 0.00 0.00 0.00 -0.47 -0.57 0.00 0.00 175.07 174.03 2khq s TYR 94 N -3.05 3.24 0.00 4.78 5.04 -1.17 -3.19 117.35 123.00 2khq s TYR 94 Ca 0.12 1.56 0.00 0.00 -2.44 0.00 0.00 57.07 56.32 2khq s TYR 94 Cb 0.16 -3.44 0.00 0.00 0.35 0.00 0.00 41.96 39.03 2khq s TYR 94 CO 0.57 -1.21 0.00 1.17 -1.34 0.00 0.00 175.55 174.74 2khq n LYS 95 N 0.67 0.00 -2.65 4.97 4.81 -1.26 -4.81 118.16 119.89 2khq n LYS 95 Ca 0.01 0.00 -0.41 0.00 -0.87 0.00 0.00 58.31 57.04 2khq n LYS 95 Cb 0.45 -2.47 -0.05 0.00 0.02 0.00 0.00 35.03 32.98 2khq n LYS 95 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 2khq s ALA 96 N -2.71 3.31 0.08 3.14 0.00 -1.19 -4.88 121.76 119.51 2khq s ALA 96 Ca 0.00 0.68 0.02 0.00 0.00 0.00 0.00 51.96 52.65 2khq s ALA 96 Cb 0.00 -3.29 -0.04 0.00 0.00 0.00 0.00 23.12 19.79 2khq s ALA 96 CO 0.00 -0.04 -0.07 -1.21 0.00 0.00 0.00 175.76 174.44 2khq s GLU 97 N -0.45 0.73 0.12 0.00 2.02 -1.26 -5.04 118.70 114.82 2khq s GLU 97 Ca 0.46 -1.14 -0.13 0.00 0.02 0.00 0.00 54.97 54.18 2khq s GLU 97 Cb -0.26 -0.21 -0.07 0.00 0.10 0.00 0.00 34.13 33.69 2khq s GLU 97 CO 0.32 -0.00 0.51 -0.51 0.02 0.00 0.00 175.26 175.60 2khq s LEU 98 N -2.57 4.35 -0.40 1.80 1.43 -1.26 -4.75 118.68 117.28 2khq s LEU 98 Ca 0.05 1.00 0.07 0.00 -1.03 0.00 0.00 54.13 54.21 2khq s LEU 98 Cb 0.01 -3.17 0.18 0.00 0.03 0.00 0.00 46.19 43.23 2khq s LEU 98 CO -0.03 0.13 0.58 -2.28 0.23 0.00 0.00 176.35 174.97 2khq s HIS 99 N -1.43 -1.45 -0.71 0.29 2.46 -1.26 -5.09 115.29 108.10 2khq s HIS 99 Ca 0.36 0.08 -0.24 0.00 0.47 0.00 0.00 55.06 55.72 2khq s HIS 99 Cb -0.15 0.17 0.06 0.00 -0.13 0.00 0.00 32.58 32.53 2khq s HIS 99 CO 0.19 -1.13 1.11 0.00 -2.47 0.00 0.00 174.74 172.44 2khq s ALA 100 N 1.81 2.97 -2.19 1.58 0.00 -1.26 -4.38 121.76 120.28 2khq s ALA 100 Ca 0.16 -1.71 0.19 0.00 0.00 0.00 0.00 51.96 50.60 2khq s ALA 100 Cb -0.07 -4.05 0.79 0.00 0.00 0.00 0.00 23.12 19.80 2khq s ALA 100 CO -0.07 -3.01 1.55 0.45 0.00 0.00 0.00 175.76 174.68 2khq n SER 101 N 8.36 1.25 0.12 0.00 2.88 -0.50 -3.28 113.62 122.46 2khq n SER 101 Ca 0.01 -1.67 0.13 0.00 -1.33 0.00 0.00 58.87 56.01 2khq n SER 101 Cb 0.47 -0.09 0.32 0.00 -0.75 0.00 0.00 64.21 64.16 2khq n SER 101 CO 0.00 0.00 0.00 0.58 -1.23 0.00 0.00 175.04 174.39 2khq h VAL 102 N 1.64 0.00 -3.13 2.46 2.07 -1.86 -3.44 116.25 113.98 2khq h VAL 102 Ca 0.00 -0.60 -0.57 0.00 0.82 0.00 0.00 66.70 66.34 2khq h VAL 102 Cb 0.36 1.54 -0.09 0.00 -1.52 0.00 0.00 31.29 31.58 2khq h VAL 102 CO 0.00 0.00 0.83 -0.76 0.02 0.00 0.00 177.57 177.66 2khq s LEU 103 N -4.88 3.67 -0.20 2.57 1.43 -1.20 -4.98 118.68 115.09 2khq s LEU 103 Ca 0.09 -0.11 0.01 0.00 -1.03 0.00 0.00 54.13 53.09 2khq s LEU 103 Cb 0.11 -2.99 0.04 0.00 0.03 0.00 0.00 46.19 43.38 2khq s LEU 103 CO 0.63 -1.42 -0.11 -1.61 0.23 0.00 0.00 176.35 174.07 2khq s GLU 104 N 4.64 2.16 0.45 1.70 2.02 -1.26 -4.98 118.70 123.43 2khq s GLU 104 Ca 0.38 -0.88 0.30 0.00 0.02 0.00 0.00 54.97 54.78 2khq s GLU 104 Cb -0.09 -2.47 1.16 0.00 0.10 0.00 0.00 34.13 32.82 2khq s GLU 104 CO 0.22 -0.41 1.88 1.12 0.02 0.00 0.00 175.26 178.08 2khq h HIS 105 N 7.95 0.00 -2.59 1.61 2.07 -2.02 -3.37 115.15 118.80 2khq h HIS 105 Ca -0.29 0.00 -0.40 0.00 -2.85 0.00 0.00 60.37 56.83 2khq h HIS 105 Cb 1.10 0.00 -0.37 0.00 2.57 0.00 0.00 27.41 30.70 2khq h HIS 105 CO 0.52 0.00 -0.69 -1.58 -3.07 0.00 0.00 177.93 173.10 2khq s HIS 106 N -3.52 -0.08 0.44 6.12 5.65 -1.26 -5.15 115.29 117.49 2khq s HIS 106 Ca 0.03 -0.28 0.00 0.00 0.25 0.00 0.00 55.06 55.07 2khq s HIS 106 Cb 0.09 -0.59 -0.01 0.00 -1.18 0.00 0.00 32.58 30.89 2khq s HIS 106 CO 0.52 -0.73 0.66 -3.38 -0.65 0.00 0.00 174.74 171.16 2khq s HIS 107 N 2.24 3.25 -0.34 3.88 -0.00 -1.26 -5.07 115.29 117.99 2khq s HIS 107 Ca 0.07 0.24 -0.13 0.00 -0.00 0.00 0.00 55.06 55.23 2khq s HIS 107 Cb -0.15 -2.27 -0.02 0.00 -0.00 0.00 0.00 32.58 30.14 2khq s HIS 107 CO -0.24 -0.31 0.28 -1.01 -0.00 0.00 0.00 174.74 173.46 2khq s HIS 108 N -2.53 3.22 0.02 0.38 3.76 -1.26 -5.04 115.29 113.84 2khq s HIS 108 Ca 0.48 -0.13 -0.30 0.00 -0.15 0.00 0.00 55.06 54.96 2khq s HIS 108 Cb -0.10 -2.53 -0.07 0.00 1.11 0.00 0.00 32.58 30.99 2khq s HIS 108 CO 0.38 -0.37 1.60 -1.58 -0.85 0.00 0.00 174.74 173.92 2khq s HIS 109 N 1.82 2.38 -2.78 1.40 2.46 -1.26 -5.30 115.29 114.01 2khq s HIS 109 Ca 0.08 0.39 0.26 0.00 0.47 0.00 0.00 55.06 56.25 2khq s HIS 109 Cb -0.17 -3.89 0.57 0.00 -0.13 0.00 0.00 32.58 28.96 2khq s HIS 109 CO 0.11 -3.56 1.47 0.72 -2.47 0.00 0.00 174.74 171.01