#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 4.43 0.49 2.02 1.10 -1.26 -4.96 121.20 123.02 2khq s ILE 2 Ca 0.00 1.50 -0.20 0.00 -0.51 0.00 0.00 60.65 61.45 2khq s ILE 2 Cb 0.00 -3.94 -0.09 0.00 0.15 0.00 0.00 42.46 38.59 2khq s ILE 2 CO 0.00 0.21 1.02 0.42 -2.11 0.00 0.00 174.94 174.48 2khq s THR 3 N -1.52 3.99 0.16 4.00 -4.23 -1.26 -1.21 115.64 115.56 2khq s THR 3 Ca 0.45 1.18 -0.16 0.00 -1.18 0.00 0.00 61.69 61.98 2khq s THR 3 Cb -0.18 -3.50 0.02 0.00 1.34 0.00 0.00 72.50 70.19 2khq s THR 3 CO 0.22 -0.32 1.78 0.15 -0.54 0.00 0.00 174.62 175.91 2khq h PHE 4 N 1.48 0.35 -0.00 3.99 3.57 -0.75 0.11 116.94 125.68 2khq h PHE 4 Ca -0.49 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.03 2khq h PHE 4 Cb 1.21 -0.10 -0.00 0.00 2.79 0.00 0.00 35.95 39.85 2khq h PHE 4 CO 0.59 0.18 0.00 0.00 -2.23 0.00 0.00 178.31 176.85 2khq h ALA 5 N 1.20 0.01 -0.44 2.41 0.00 -1.79 0.07 119.26 120.72 2khq h ALA 5 Ca 0.16 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 2khq h ALA 5 Cb 0.07 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 2khq h ALA 5 CO -0.11 -0.45 0.22 -0.44 0.00 0.00 0.00 179.25 178.47 2khq h ASP 6 N -0.08 0.57 -0.25 0.00 5.19 -1.86 -2.45 116.42 117.53 2khq h ASP 6 Ca 0.00 -0.11 -0.01 0.00 -0.62 0.00 0.00 57.03 56.29 2khq h ASP 6 Cb 0.09 -0.14 -0.01 0.00 0.18 0.00 0.00 39.33 39.44 2khq h ASP 6 CO -0.00 0.52 0.13 0.22 -3.12 0.00 0.00 179.24 176.99 2khq h TYR 7 N 0.57 0.35 0.07 4.55 3.20 -0.67 -1.48 116.97 123.55 2khq h TYR 7 Ca 0.15 -0.01 0.02 0.00 3.14 0.00 0.00 58.73 62.03 2khq h TYR 7 Cb 0.09 -0.11 -0.03 0.00 1.54 0.00 0.00 36.73 38.23 2khq h TYR 7 CO -0.01 0.31 -0.17 0.35 -1.64 0.00 0.00 178.16 176.99 2khq h PHE 8 N 0.28 -0.45 -0.22 -3.82 3.57 -0.76 0.26 116.94 115.81 2khq h PHE 8 Ca 0.09 0.01 -0.19 0.00 3.53 0.00 0.00 57.97 61.41 2khq h PHE 8 Cb 0.08 0.19 0.00 0.00 2.79 0.00 0.00 35.95 39.01 2khq h PHE 8 CO -0.03 -0.25 -0.60 -0.92 -2.23 0.00 0.00 178.31 174.28 2khq h TYR 9 N -0.32 0.95 -0.43 0.41 3.20 -1.45 -1.87 116.97 117.46 2khq h TYR 9 Ca 0.03 -0.36 -0.03 0.00 3.14 0.00 0.00 58.73 61.52 2khq h TYR 9 Cb 0.35 -0.17 -0.02 0.00 1.54 0.00 0.00 36.73 38.43 2khq h TYR 9 CO -0.19 1.16 0.15 0.37 -1.64 0.00 0.00 178.16 178.01 2khq h GLN 10 N 0.56 0.67 -0.68 1.82 4.15 -1.07 0.60 115.11 121.15 2khq h GLN 10 Ca -0.00 -0.13 0.12 0.00 0.77 0.00 0.00 58.65 59.40 2khq h GLN 10 Cb 1.19 -0.10 -0.08 0.00 0.21 0.00 0.00 27.48 28.70 2khq h GLN 10 CO 0.12 0.63 0.26 2.35 -1.93 0.00 0.00 178.83 180.27 2khq h TRP 11 N 0.56 0.44 -0.05 3.99 7.01 -0.39 0.76 115.95 128.26 2khq h TRP 11 Ca 0.14 0.03 -0.01 0.00 2.11 0.00 0.00 58.89 61.17 2khq h TRP 11 Cb 0.24 -0.09 -0.00 0.00 -2.10 0.00 0.00 29.16 27.20 2khq h TRP 11 CO 0.01 0.08 -0.00 -0.92 -2.79 0.00 0.00 178.44 174.82 2khq h TYR 12 N 0.43 0.11 -0.33 2.65 3.20 -0.69 -3.00 116.97 119.34 2khq h TYR 12 Ca 0.36 -0.02 0.04 0.00 3.14 0.00 0.00 58.73 62.24 2khq h TYR 12 Cb 0.49 -0.03 -0.04 0.00 1.54 0.00 0.00 36.73 38.69 2khq h TYR 12 CO -0.17 0.38 0.11 1.49 -1.64 0.00 0.00 178.16 178.33 2khq h GLU 13 N -0.20 0.25 0.00 1.82 4.81 0.92 0.25 114.58 122.43 2khq h GLU 13 Ca 0.02 -0.01 -0.06 0.00 -0.13 0.00 0.00 59.36 59.17 2khq h GLU 13 Cb 0.34 -0.06 -0.01 0.00 0.63 0.00 0.00 28.75 29.65 2khq h GLU 13 CO 0.00 0.16 -0.29 0.28 -0.73 0.00 0.00 179.01 178.44 2khq h VAL 14 N 0.25 1.04 0.00 0.32 2.07 -0.95 -3.33 116.25 115.66 2khq h VAL 14 Ca 0.15 -1.04 0.00 0.00 0.82 0.00 0.00 66.70 66.63 2khq h VAL 14 Cb 0.12 1.58 0.00 0.00 -1.52 0.00 0.00 31.29 31.47 2khq h VAL 14 CO -0.15 0.28 -0.12 0.59 0.02 0.00 0.00 177.57 178.19 2khq n ASN 15 N -3.96 0.41 0.04 0.57 3.02 -0.84 -4.86 115.26 109.65 2khq n ASN 15 Ca -0.02 0.06 -0.01 0.00 -0.03 0.00 0.00 54.58 54.59 2khq n ASN 15 Cb 0.36 -0.29 -0.07 0.00 -0.61 0.00 0.00 39.78 39.16 2khq n ASN 15 CO 0.00 0.00 0.00 0.11 -2.62 0.00 0.00 177.26 174.75 2khq h LYS 16 N -0.12 0.00 -0.73 3.52 6.56 -0.83 -3.41 116.57 121.56 2khq h LYS 16 Ca 0.00 0.00 0.08 0.00 -1.06 0.00 0.00 60.65 59.67 2khq h LYS 16 Cb 0.12 0.00 -0.11 0.00 -0.57 0.00 0.00 32.23 31.67 2khq h LYS 16 CO 0.00 0.35 -0.56 1.25 -2.06 0.00 0.00 179.45 178.43 2khq h LEU 17 N 0.00 -1.97 -1.55 2.94 5.85 -1.00 -1.10 115.31 118.48 2khq h LEU 17 Ca -0.15 0.29 0.00 0.00 0.84 0.00 0.00 57.88 58.86 2khq h LEU 17 Cb 1.59 0.85 0.00 0.00 0.37 0.00 0.00 40.66 43.48 2khq h LEU 17 CO 0.05 -0.31 0.00 -0.81 -0.34 0.00 0.00 178.44 177.03 2khq n PRO 18 N -5.32 2.11 0.00 5.25 -0.04 -1.26 -3.36 135.00 132.38 2khq n PRO 18 Ca 0.00 -1.15 0.00 0.00 -0.04 0.00 0.00 63.50 62.31 2khq n PRO 18 Cb 0.31 -1.52 0.00 0.00 -0.04 0.00 0.00 33.50 32.25 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 0.30 0.00 -4.39 0.54 8.25 -0.44 -5.04 115.22 114.44 2khq n HIS 19 Ca 0.10 -0.04 -0.26 0.00 -0.26 0.00 0.00 57.72 57.27 2khq n HIS 19 Cb 0.44 -0.00 -0.12 0.00 1.12 0.00 0.00 29.99 31.42 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 -0.07 2.17 0.69 1.59 -7.23 -1.03 -5.11 120.40 111.41 2khq s VAL 20 Ca 0.00 -1.92 0.02 0.00 -1.81 0.00 0.00 61.98 58.27 2khq s VAL 20 Cb 0.00 -1.99 0.12 0.00 0.56 0.00 0.00 36.38 35.07 2khq s VAL 20 CO 0.00 -0.12 0.95 -0.44 -0.31 0.00 0.00 175.10 175.19 2khq s SER 21 N -2.49 4.49 0.37 4.85 0.01 -1.26 -4.85 113.70 114.80 2khq s SER 21 Ca 0.17 -0.49 0.14 0.00 1.31 0.00 0.00 55.95 57.08 2khq s SER 21 Cb -0.08 0.09 0.99 0.00 0.21 0.00 0.00 66.02 67.23 2khq s SER 21 CO 0.08 -1.77 1.77 -0.33 0.41 0.00 0.00 173.24 173.41 2khq h GLU 22 N -0.38 0.49 -0.45 12.44 4.39 -1.98 0.18 114.58 129.27 2khq h GLU 22 Ca -0.35 -0.03 0.09 0.00 0.34 0.00 0.00 59.36 59.42 2khq h GLU 22 Cb 1.27 -0.11 -0.09 0.00 -0.10 0.00 0.00 28.75 29.72 2khq h GLU 22 CO 0.40 0.32 -0.13 0.77 -1.16 0.00 0.00 179.01 179.21 2khq h SER 23 N 0.50 -0.47 0.65 1.42 0.02 -2.00 0.46 113.55 114.13 2khq h SER 23 Ca 0.59 0.14 -0.23 0.00 -0.84 0.00 0.00 61.79 61.45 2khq h SER 23 Cb 1.30 0.30 -0.01 0.00 0.14 0.00 0.00 62.40 64.13 2khq h SER 23 CO -0.33 -0.17 -1.05 0.74 -1.14 0.00 0.00 176.83 174.88 2khq h THR 24 N -0.02 1.53 -0.73 -2.27 2.02 -1.58 -3.27 112.91 108.59 2khq h THR 24 Ca 0.22 -2.91 -0.04 0.00 0.77 0.00 0.00 66.41 64.44 2khq h THR 24 Cb 0.35 2.71 -0.03 0.00 -1.74 0.00 0.00 68.15 69.44 2khq h THR 24 CO -0.47 0.85 0.29 0.11 0.37 0.00 0.00 175.52 176.67 2khq h LYS 25 N 0.09 1.08 -0.91 6.66 1.57 -0.14 -2.70 116.57 122.22 2khq h LYS 25 Ca -0.08 -0.19 0.14 0.00 -1.87 0.00 0.00 60.65 58.65 2khq h LYS 25 Cb 1.74 -0.18 -0.07 0.00 0.08 0.00 0.00 32.23 33.80 2khq h LYS 25 CO 0.16 0.89 0.59 0.00 -0.57 0.00 0.00 179.45 180.52 2khq h ARG 26 N 1.04 0.73 -0.11 3.15 3.08 -0.16 0.60 114.38 122.70 2khq h ARG 26 Ca 0.24 -0.04 -0.11 0.00 0.07 0.00 0.00 59.98 60.14 2khq h ARG 26 Cb 0.21 -0.16 0.00 0.00 0.08 0.00 0.00 29.97 30.09 2khq h ARG 26 CO -0.02 0.48 -0.34 0.45 -1.07 0.00 0.00 179.97 179.47 2khq h HIS 27 N 0.75 0.56 -0.37 3.04 3.86 -1.62 -2.07 115.15 119.29 2khq h HIS 27 Ca 0.46 -0.22 -0.05 0.00 -1.16 0.00 0.00 60.37 59.40 2khq h HIS 27 Cb 0.69 -0.09 -0.01 0.00 1.06 0.00 0.00 27.41 29.05 2khq h HIS 27 CO -0.00 0.96 0.06 1.88 0.86 0.00 0.00 177.93 181.68 2khq h TYR 28 N 0.00 0.66 -0.68 2.45 0.05 -0.92 0.15 116.97 118.68 2khq h TYR 28 Ca -0.01 -0.09 -0.01 0.00 0.05 0.00 0.00 58.73 58.67 2khq h TYR 28 Cb 0.97 -0.18 -0.03 0.00 1.01 0.00 0.00 36.73 38.49 2khq h TYR 28 CO 0.11 0.67 0.39 0.93 -1.05 0.00 0.00 178.16 179.22 2khq h GLU 29 N 0.46 0.94 -0.31 4.88 4.39 0.08 0.27 114.58 125.28 2khq h GLU 29 Ca 0.11 -0.10 -0.12 0.00 0.34 0.00 0.00 59.36 59.59 2khq h GLU 29 Cb 0.37 -0.19 -0.01 0.00 -0.10 0.00 0.00 28.75 28.82 2khq h GLU 29 CO 0.01 0.69 -0.30 1.03 -1.16 0.00 0.00 179.01 179.27 2khq h SER 30 N 0.93 0.68 0.10 1.42 0.87 -1.20 0.19 113.55 116.54 2khq h SER 30 Ca 0.24 -0.27 -0.01 0.00 -1.23 0.00 0.00 61.79 60.53 2khq h SER 30 Cb 0.01 -0.19 0.00 0.00 -0.44 0.00 0.00 62.40 61.78 2khq h SER 30 CO -0.04 0.94 -0.05 0.00 -0.53 0.00 0.00 176.83 177.15 2khq h ALA 31 N 1.10 -0.14 -0.68 6.23 0.00 -0.16 -2.70 119.26 122.92 2khq h ALA 31 Ca 0.07 -0.09 -0.03 0.00 0.00 0.00 0.00 54.91 54.86 2khq h ALA 31 Cb 0.80 0.05 -0.03 0.00 0.00 0.00 0.00 17.79 18.61 2khq h ALA 31 CO 0.07 -0.51 0.31 -0.92 0.00 0.00 0.00 179.25 178.20 2khq h TYR 32 N -0.28 1.00 -0.64 0.00 3.20 -0.33 -0.11 116.97 119.82 2khq h TYR 32 Ca -0.01 -0.06 -0.06 0.00 3.14 0.00 0.00 58.73 61.74 2khq h TYR 32 Cb 0.23 -0.31 -0.03 0.00 1.54 0.00 0.00 36.73 38.17 2khq h TYR 32 CO -0.03 0.76 0.15 1.57 -1.64 0.00 0.00 178.16 178.97 2khq h LYS 33 N 0.95 1.01 -0.14 1.82 2.10 -0.95 0.51 116.57 121.87 2khq h LYS 33 Ca 0.23 -0.23 -0.22 0.00 -2.00 0.00 0.00 60.65 58.43 2khq h LYS 33 Cb 0.15 -0.14 0.01 0.00 -0.90 0.00 0.00 32.23 31.35 2khq h LYS 33 CO -0.03 0.90 -0.79 0.45 -2.00 0.00 0.00 179.45 177.99 2khq h HIS 34 N 0.96 1.03 -0.05 0.07 3.86 -1.26 -1.68 115.15 118.08 2khq h HIS 34 Ca 0.20 -0.46 0.00 0.00 -1.16 0.00 0.00 60.37 58.96 2khq h HIS 34 Cb 0.35 -0.16 -0.00 0.00 1.06 0.00 0.00 27.41 28.66 2khq h HIS 34 CO 0.02 1.28 0.04 0.82 0.86 0.00 0.00 177.93 180.95 2khq h ILE 35 N 0.51 1.02 -0.02 2.45 2.04 -0.64 -0.91 117.51 121.97 2khq h ILE 35 Ca -0.05 -0.05 0.00 0.00 1.00 0.00 0.00 64.86 65.76 2khq h ILE 35 Cb 1.41 0.96 -0.00 0.00 -0.74 0.00 0.00 36.82 38.45 2khq h ILE 35 CO 0.16 0.02 0.01 0.50 0.00 0.00 0.00 178.15 178.84 2khq h LYS 36 N 0.06 0.00 0.05 2.37 3.64 0.01 0.58 116.57 123.29 2khq h LYS 36 Ca 0.02 0.00 -0.15 0.00 -1.27 0.00 0.00 60.65 59.25 2khq h LYS 36 Cb 0.00 0.00 0.01 0.00 -0.41 0.00 0.00 32.23 31.84 2khq h LYS 36 CO -0.00 0.00 -0.62 0.22 -2.27 0.00 0.00 179.45 176.78 2khq h ASP 37 N 0.00 0.46 0.12 4.20 3.58 -0.78 -3.34 116.42 120.66 2khq h ASP 37 Ca 0.01 -0.83 -0.32 0.00 0.42 0.00 0.00 57.03 56.31 2khq h ASP 37 Cb 0.03 -0.14 -0.01 0.00 1.72 0.00 0.00 39.33 40.93 2khq h ASP 37 CO -0.00 1.24 -1.66 0.45 -2.88 0.00 0.00 179.24 176.39 2khq h HIS 38 N -0.26 0.44 -3.51 0.28 3.86 -0.85 -3.42 115.15 111.70 2khq h HIS 38 Ca -0.09 -0.32 -0.68 0.00 -1.16 0.00 0.00 60.37 58.11 2khq h HIS 38 Cb 1.38 -0.02 -0.37 0.00 1.06 0.00 0.00 27.41 29.47 2khq h HIS 38 CO 0.17 1.65 -0.42 -0.06 0.86 0.00 0.00 177.93 180.13 2khq s PHE 39 N -2.51 3.36 -0.22 2.45 0.08 0.20 -4.92 117.98 116.42 2khq s PHE 39 Ca -0.21 -2.83 -0.20 0.00 0.12 0.00 0.00 56.93 53.80 2khq s PHE 39 Cb 0.06 -3.11 -0.17 0.00 -0.57 0.00 0.00 43.02 39.22 2khq s PHE 39 CO 0.76 -0.82 0.10 0.54 -0.10 0.00 0.00 175.22 175.70 2khq n ARG 40 N 3.38 0.57 -0.03 0.44 1.74 -1.25 -4.20 116.66 117.31 2khq n ARG 40 Ca 0.07 0.52 0.04 0.00 -0.77 0.00 0.00 57.85 57.71 2khq n ARG 40 Cb 0.36 -1.70 0.06 0.00 -1.02 0.00 0.00 32.46 30.16 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 -4.40 0.00 -2.62 -1.55 8.25 -1.26 -4.80 115.22 108.84 2khq n HIS 41 Ca -0.36 -0.70 -0.42 0.00 -0.26 0.00 0.00 57.72 55.99 2khq n HIS 41 Cb 0.71 -0.09 -0.04 0.00 1.12 0.00 0.00 29.99 31.70 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 -1.75 4.57 0.80 -0.41 2.47 -1.26 -4.94 119.74 119.23 2khq s LYS 42 Ca 0.13 1.55 -0.11 0.00 -1.56 0.00 0.00 55.97 55.98 2khq s LYS 42 Cb 0.11 -3.39 0.07 0.00 -1.46 0.00 0.00 37.83 33.17 2khq s LYS 42 CO 0.01 -0.01 1.09 -0.51 0.16 0.00 0.00 175.35 176.09 2khq s LEU 43 N 0.54 2.74 0.07 5.43 1.43 -1.26 -0.20 118.68 127.43 2khq s LEU 43 Ca 0.52 1.59 -0.27 0.00 -1.03 0.00 0.00 54.13 54.94 2khq s LEU 43 Cb -0.25 -4.23 -0.17 0.00 0.03 0.00 0.00 46.19 41.58 2khq s LEU 43 CO 0.30 -2.10 1.63 0.25 0.23 0.00 0.00 176.35 176.66 2khq h LEU 44 N -1.18 -0.32 0.00 1.79 5.85 -1.39 -1.87 115.31 118.19 2khq h LEU 44 Ca -0.46 -0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.24 2khq h LEU 44 Cb 1.25 0.08 0.00 0.00 0.37 0.00 0.00 40.66 42.36 2khq h LEU 44 CO 0.55 -0.18 0.00 2.29 -0.34 0.00 0.00 178.44 180.75 2khq n LYS 45 N -5.23 0.20 -0.50 1.25 -0.00 -1.26 -3.23 118.16 109.39 2khq n LYS 45 Ca -0.10 0.10 0.10 0.00 -0.00 0.00 0.00 58.31 58.42 2khq n LYS 45 Cb 0.19 -1.50 0.34 0.00 -0.00 0.00 0.00 35.03 34.05 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 -1.36 4.29 -4.59 -5.58 2.03 -0.71 -4.86 116.55 105.77 2khq n ASP 46 Ca 0.08 -2.23 -0.43 0.00 0.52 0.00 0.00 54.79 52.73 2khq n ASP 46 Cb 0.20 -0.53 -0.03 0.00 -0.72 0.00 0.00 41.12 40.03 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 -1.47 4.45 0.04 5.18 -1.09 -1.20 -4.72 121.20 122.39 2khq s ILE 47 Ca 0.49 1.10 -0.30 0.00 -2.23 0.00 0.00 60.65 59.71 2khq s ILE 47 Cb 0.29 -4.44 -0.05 0.00 -1.58 0.00 0.00 42.46 36.68 2khq s ILE 47 CO 0.28 -0.74 1.17 -0.54 -1.23 0.00 0.00 174.94 173.88 2khq s LYS 48 N 3.81 4.44 0.50 2.79 1.02 -1.26 -4.60 119.74 126.45 2khq s LYS 48 Ca 0.41 1.71 0.24 0.00 0.02 0.00 0.00 55.97 58.35 2khq s LYS 48 Cb -0.10 -3.39 1.33 0.00 -0.52 0.00 0.00 37.83 35.15 2khq s LYS 48 CO 0.24 -0.24 1.94 0.07 -0.92 0.00 0.00 175.35 176.43 2khq h ARG 49 N 6.87 0.11 -0.22 1.68 0.11 -1.94 0.80 114.38 121.80 2khq h ARG 49 Ca -0.41 -0.01 -0.11 0.00 0.10 0.00 0.00 59.98 59.56 2khq h ARG 49 Cb 1.21 -0.03 -0.00 0.00 1.11 0.00 0.00 29.97 32.26 2khq h ARG 49 CO 0.81 0.07 -0.28 1.79 0.10 0.00 0.00 179.97 182.46 2khq h THR 50 N 0.12 1.32 -0.22 0.08 1.35 -1.88 -2.29 112.91 111.39 2khq h THR 50 Ca 0.34 -1.47 -0.09 0.00 -0.55 0.00 0.00 66.41 64.64 2khq h THR 50 Cb 1.18 1.76 -0.01 0.00 -1.73 0.00 0.00 68.15 69.35 2khq h THR 50 CO -0.04 0.46 -0.24 -0.33 -0.25 0.00 0.00 175.52 175.11 2khq h GLU 51 N 0.26 0.41 -0.40 4.72 4.39 -1.55 -2.34 114.58 120.07 2khq h GLU 51 Ca 0.03 -0.15 -0.04 0.00 0.34 0.00 0.00 59.36 59.54 2khq h GLU 51 Cb 0.85 -0.03 -0.02 0.00 -0.10 0.00 0.00 28.75 29.45 2khq h GLU 51 CO 0.07 0.63 0.10 -0.92 -1.16 0.00 0.00 179.01 177.72 2khq h TYR 52 N 0.37 0.59 -0.60 4.33 3.20 -0.81 -1.50 116.97 122.55 2khq h TYR 52 Ca 0.06 -0.04 0.07 0.00 3.14 0.00 0.00 58.73 61.96 2khq h TYR 52 Cb 0.63 -0.18 -0.06 0.00 1.54 0.00 0.00 36.73 38.66 2khq h TYR 52 CO 0.02 0.51 0.29 0.37 -1.64 0.00 0.00 178.16 177.72 2khq h GLN 53 N 0.58 0.53 -0.26 1.82 5.75 -0.84 -0.44 115.11 122.24 2khq h GLN 53 Ca 0.13 -0.03 -0.03 0.00 -0.15 0.00 0.00 58.65 58.57 2khq h GLN 53 Cb 0.22 -0.12 -0.01 0.00 1.07 0.00 0.00 27.48 28.64 2khq h GLN 53 CO -0.00 0.35 0.04 0.87 -2.65 0.00 0.00 178.83 177.43 2khq h LYS 54 N 0.54 0.43 -0.99 1.69 6.56 -1.32 -0.93 116.57 122.56 2khq h LYS 54 Ca 0.28 -0.12 0.12 0.00 -1.06 0.00 0.00 60.65 59.88 2khq h LYS 54 Cb 0.24 -0.05 -0.08 0.00 -0.57 0.00 0.00 32.23 31.77 2khq h LYS 54 CO -0.22 0.55 0.62 0.35 -2.06 0.00 0.00 179.45 178.70 2khq h PHE 55 N 0.23 1.10 -0.07 -1.35 3.57 -0.83 0.10 116.94 119.70 2khq h PHE 55 Ca 0.08 0.03 -0.15 0.00 3.53 0.00 0.00 57.97 61.46 2khq h PHE 55 Cb 0.34 -0.35 0.01 0.00 2.79 0.00 0.00 35.95 38.74 2khq h PHE 55 CO 0.02 0.43 -0.53 -0.07 -2.23 0.00 0.00 178.31 175.93 2khq h LEU 56 N 0.95 0.59 -0.87 0.59 3.38 -0.88 -2.24 115.31 116.83 2khq h LEU 56 Ca 0.49 -0.67 -0.07 0.00 0.09 0.00 0.00 57.88 57.72 2khq h LEU 56 Cb 0.53 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 41.09 2khq h LEU 56 CO -0.26 1.17 -0.32 -0.55 0.09 0.00 0.00 178.44 178.58 2khq h ASN 57 N 0.06 0.00 0.38 -0.43 7.08 -0.51 0.36 115.58 122.51 2khq h ASN 57 Ca -0.05 0.00 -0.22 0.00 -3.08 0.00 0.00 56.30 52.95 2khq h ASN 57 Cb 1.19 0.00 0.00 0.00 -2.08 0.00 0.00 38.32 37.43 2khq h ASN 57 CO 0.11 0.32 -0.94 -0.33 -2.08 0.00 0.00 177.43 174.50 2khq h GLU 58 N 0.00 0.38 -0.03 4.14 5.08 -0.87 -3.22 114.58 120.06 2khq h GLU 58 Ca -0.00 -0.41 -0.22 0.00 -1.00 0.00 0.00 59.36 57.72 2khq h GLU 58 Cb 0.90 0.12 0.00 0.00 0.50 0.00 0.00 28.75 30.27 2khq h GLU 58 CO 0.04 1.09 -0.89 -0.92 -1.00 0.00 0.00 179.01 177.33 2khq h TYR 59 N 0.21 0.66 0.00 4.33 3.20 -0.83 -3.20 116.97 121.34 2khq h TYR 59 Ca -0.08 -0.34 0.00 0.00 3.14 0.00 0.00 58.73 61.46 2khq h TYR 59 Cb 1.58 -0.08 0.00 0.00 1.54 0.00 0.00 36.73 39.77 2khq h TYR 59 CO 0.06 1.15 0.00 0.41 -1.64 0.00 0.00 178.16 178.13 2khq n GLY 60 N 0.86 -0.99 0.11 1.82 0.00 0.12 -0.19 105.19 106.91 2khq n GLY 60 Ca -0.06 -0.13 -0.14 0.00 0.00 0.00 0.00 46.02 45.68 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 -1.18 1.64 -0.01 0.99 4.77 -1.21 -0.63 117.00 121.38 2khq n LEU 61 Ca 0.15 0.33 -0.19 0.00 -0.03 0.00 0.00 56.01 56.26 2khq n LEU 61 Cb 0.16 -0.39 -0.14 0.00 -2.33 0.00 0.00 43.42 40.72 2khq n LEU 61 CO 0.17 0.59 -0.81 0.35 -1.33 0.00 0.00 177.39 176.37 2khq n THR 62 N -3.24 1.74 -4.71 -5.08 -2.24 -1.02 -4.14 114.28 95.59 2khq n THR 62 Ca -0.23 -0.67 -0.31 0.00 -2.27 0.00 0.00 64.05 60.56 2khq n THR 62 Cb 1.05 -1.60 -0.13 0.00 -2.10 0.00 0.00 70.33 67.55 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 -2.56 2.62 0.95 4.78 3.76 0.73 -5.03 115.29 120.54 2khq s HIS 63 Ca -0.20 -0.22 -0.16 0.00 -0.15 0.00 0.00 55.06 54.33 2khq s HIS 63 Cb 0.07 -1.52 0.22 0.00 1.11 0.00 0.00 32.58 32.47 2khq s HIS 63 CO 0.77 0.24 1.17 0.45 -0.85 0.00 0.00 174.74 176.51 2khq n SER 64 N 1.74 -0.43 -0.32 1.40 2.88 -1.26 -4.07 113.62 113.56 2khq n SER 64 Ca -0.16 -1.36 0.00 0.00 -1.33 0.00 0.00 58.87 56.02 2khq n SER 64 Cb 0.52 -0.93 0.14 0.00 -0.75 0.00 0.00 64.21 63.19 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 -1.94 1.04 -0.50 0.66 3.20 -1.95 -1.97 116.97 115.52 2khq h TYR 65 Ca -0.39 0.03 0.01 0.00 3.14 0.00 0.00 58.73 61.52 2khq h TYR 65 Cb 1.10 -0.34 -0.03 0.00 1.54 0.00 0.00 36.73 39.00 2khq h TYR 65 CO 0.00 0.55 0.32 1.49 -1.64 0.00 0.00 178.16 178.88 2khq h GLU 66 N 1.04 0.62 -0.18 1.82 4.81 -1.99 0.20 114.58 120.90 2khq h GLU 66 Ca 0.38 -0.04 -0.17 0.00 -0.13 0.00 0.00 59.36 59.40 2khq h GLU 66 Cb 0.13 -0.14 0.00 0.00 0.63 0.00 0.00 28.75 29.37 2khq h GLU 66 CO -0.16 0.41 -0.54 1.15 -0.73 0.00 0.00 179.01 179.14 2khq h THR 67 N 0.64 1.31 -0.22 0.32 2.02 -1.81 -2.32 112.91 112.84 2khq h THR 67 Ca 0.19 -1.78 -0.09 0.00 0.77 0.00 0.00 66.41 65.51 2khq h THR 67 Cb -0.04 1.92 -0.01 0.00 -1.74 0.00 0.00 68.15 68.28 2khq h THR 67 CO -0.06 0.56 -0.24 -0.29 0.37 0.00 0.00 175.52 175.85 2khq h ILE 68 N 0.39 1.26 -0.36 3.11 2.10 -1.17 -0.27 117.51 122.57 2khq h ILE 68 Ca -0.02 -1.22 0.00 0.00 1.08 0.00 0.00 64.86 64.71 2khq h ILE 68 Cb 1.16 1.36 -0.02 0.00 -1.09 0.00 0.00 36.82 38.23 2khq h ILE 68 CO 0.12 0.38 0.24 -0.09 -1.08 0.00 0.00 178.15 177.72 2khq h ARG 69 N 0.37 0.48 -0.06 2.19 2.43 -0.52 0.37 114.38 119.64 2khq h ARG 69 Ca 0.06 -0.03 0.02 0.00 -0.81 0.00 0.00 59.98 59.21 2khq h ARG 69 Cb 0.64 -0.11 -0.02 0.00 -0.42 0.00 0.00 29.97 30.06 2khq h ARG 69 CO 0.05 0.32 -0.04 0.87 -1.51 0.00 0.00 179.97 179.66 2khq h LYS 70 N 0.49 -0.04 -0.17 0.20 1.57 -0.94 -0.32 116.57 117.35 2khq h LYS 70 Ca 0.13 0.00 0.05 0.00 -1.87 0.00 0.00 60.65 58.97 2khq h LYS 70 Cb -0.05 0.01 -0.06 0.00 0.08 0.00 0.00 32.23 32.21 2khq h LYS 70 CO -0.03 -0.03 -0.24 1.25 -0.57 0.00 0.00 179.45 179.84 2khq h LEU 71 N -0.04 -0.74 -1.12 2.94 5.85 -0.69 0.33 115.31 121.83 2khq h LEU 71 Ca 0.04 0.13 -0.00 0.00 0.84 0.00 0.00 57.88 58.88 2khq h LEU 71 Cb 0.09 0.34 -0.04 0.00 0.37 0.00 0.00 40.66 41.42 2khq h LEU 71 CO -0.08 -0.28 0.48 -1.13 -0.34 0.00 0.00 178.44 177.08 2khq h ASN 72 N -0.28 0.96 -0.48 1.25 -0.73 -0.80 -1.31 115.58 114.19 2khq h ASN 72 Ca 0.11 -0.05 -0.02 0.00 1.87 0.00 0.00 56.30 58.21 2khq h ASN 72 Cb 0.45 -0.24 -0.02 0.00 0.27 0.00 0.00 38.32 38.78 2khq h ASN 72 CO -0.33 0.74 0.21 -1.28 -0.37 0.00 0.00 177.43 176.39 2khq h SER 73 N 1.10 0.64 -0.10 1.15 0.87 0.06 0.11 113.55 117.37 2khq h SER 73 Ca 0.29 -0.15 -0.01 0.00 -1.23 0.00 0.00 61.79 60.69 2khq h SER 73 Cb -0.04 -0.16 -0.00 0.00 -0.44 0.00 0.00 62.40 61.75 2khq h SER 73 CO -0.05 0.61 0.01 1.88 -0.53 0.00 0.00 176.83 178.75 2khq h TYR 74 N 0.62 0.18 -0.19 2.24 0.05 -0.51 -0.71 116.97 118.65 2khq h TYR 74 Ca 0.16 -0.03 0.00 0.00 0.05 0.00 0.00 58.73 58.92 2khq h TYR 74 Cb 0.15 -0.05 -0.01 0.00 1.01 0.00 0.00 36.73 37.83 2khq h TYR 74 CO -0.00 0.38 0.12 0.82 -1.05 0.00 0.00 178.16 178.42 2khq h ILE 75 N -0.07 1.04 -0.21 -2.88 2.04 -1.15 -0.31 117.51 115.98 2khq h ILE 75 Ca 0.03 -0.08 -0.08 0.00 1.00 0.00 0.00 64.86 65.73 2khq h ILE 75 Cb 0.29 0.77 -0.01 0.00 -0.74 0.00 0.00 36.82 37.13 2khq h ILE 75 CO 0.00 0.05 -0.22 -0.09 0.00 0.00 0.00 178.15 177.88 2khq h ARG 76 N 0.25 0.37 -0.38 2.37 2.43 -0.74 -0.86 114.38 117.82 2khq h ARG 76 Ca 0.07 -0.12 -0.16 0.00 -0.81 0.00 0.00 59.98 58.96 2khq h ARG 76 Cb -0.02 -0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 29.49 2khq h ARG 76 CO -0.02 0.58 -0.39 -0.97 -1.51 0.00 0.00 179.97 177.65 2khq h ASN 77 N 0.34 1.01 -0.62 -3.80 -0.00 -0.81 0.61 115.58 112.30 2khq h ASN 77 Ca 0.05 -0.47 -0.00 0.00 -0.00 0.00 0.00 56.30 55.89 2khq h ASN 77 Cb 0.58 -0.28 -0.03 0.00 -0.00 0.00 0.00 38.32 38.59 2khq h ASN 77 CO 0.04 1.27 0.39 0.00 -0.00 0.00 0.00 177.43 179.13 2khq h ALA 78 N 0.77 0.79 -0.37 1.57 0.00 -0.51 -0.34 119.26 121.17 2khq h ALA 78 Ca 0.06 -0.06 -0.10 0.00 0.00 0.00 0.00 54.91 54.80 2khq h ALA 78 Cb 0.99 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 18.52 2khq h ALA 78 CO 0.10 0.25 -0.19 0.74 0.00 0.00 0.00 179.25 180.14 2khq h PHE 79 N 0.84 0.78 -0.70 0.00 0.04 -1.07 -2.17 116.94 114.66 2khq h PHE 79 Ca 0.22 -0.16 -0.02 0.00 2.80 0.00 0.00 57.97 60.81 2khq h PHE 79 Cb -0.05 -0.19 -0.03 0.00 2.20 0.00 0.00 35.95 37.88 2khq h PHE 79 CO -0.02 0.83 0.34 0.22 -0.60 0.00 0.00 178.31 179.09 2khq h ASP 80 N 0.62 0.92 -0.70 2.17 3.58 -0.24 0.45 116.42 123.21 2khq h ASP 80 Ca 0.09 -0.13 -0.06 0.00 0.42 0.00 0.00 57.03 57.36 2khq h ASP 80 Cb 0.67 -0.24 -0.03 0.00 1.72 0.00 0.00 39.33 41.45 2khq h ASP 80 CO 0.05 0.79 0.21 0.44 -2.88 0.00 0.00 179.24 177.85 2khq h ASP 81 N 0.98 1.04 -0.06 2.28 3.32 -0.93 0.10 116.42 123.15 2khq h ASP 81 Ca 0.24 -0.20 -0.02 0.00 0.02 0.00 0.00 57.03 57.07 2khq h ASP 81 Cb 0.11 -0.27 -0.00 0.00 0.22 0.00 0.00 39.33 39.39 2khq h ASP 81 CO -0.03 0.97 -0.05 0.00 -1.72 0.00 0.00 179.24 178.41 2khq h ALA 82 N 1.16 0.08 -0.07 3.45 0.00 -0.74 -3.01 119.26 120.14 2khq h ALA 82 Ca 0.23 -0.27 -0.06 0.00 0.00 0.00 0.00 54.91 54.81 2khq h ALA 82 Cb 0.31 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 2khq h ALA 82 CO -0.01 -0.13 -0.25 0.97 0.00 0.00 0.00 179.25 179.84 2khq h ILE 83 N -0.30 1.21 -0.08 0.00 2.10 -0.08 0.27 117.51 120.63 2khq h ILE 83 Ca 0.01 -0.99 0.02 0.00 1.08 0.00 0.00 64.86 64.98 2khq h ILE 83 Cb 0.55 1.43 -0.00 0.00 -1.09 0.00 0.00 36.82 37.71 2khq h ILE 83 CO 0.01 0.29 0.07 -0.74 -1.08 0.00 0.00 178.15 176.70 2khq h HIS 84 N 0.11 0.00 0.00 2.19 2.76 -0.71 0.27 115.15 119.78 2khq h HIS 84 Ca 0.02 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.19 2khq h HIS 84 Cb 0.50 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.46 2khq h HIS 84 CO 0.00 0.00 -1.04 0.39 -1.30 0.00 0.00 177.93 175.98 2khq n GLU 85 N -4.29 0.38 -0.35 5.26 1.02 -0.53 -4.95 120.64 117.19 2khq n GLU 85 Ca -0.01 0.02 0.00 0.00 -0.02 0.00 0.00 57.16 57.15 2khq n GLU 85 Cb 0.17 -1.65 0.00 0.00 -0.02 0.00 0.00 31.44 29.95 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 1.32 0.82 0.21 0.62 0.00 0.08 -4.97 105.19 103.27 2khq n GLY 86 Ca 0.01 -0.07 -0.11 0.00 0.00 0.00 0.00 46.02 45.85 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 0.76 -3.90 1.61 3.20 -1.21 -3.44 116.97 113.99 2khq h TYR 87 Ca 0.00 -0.28 -0.68 0.00 3.14 0.00 0.00 58.73 60.91 2khq h TYR 87 Cb 0.00 -0.14 -0.21 0.00 1.54 0.00 0.00 36.73 37.92 2khq h TYR 87 CO 0.00 1.03 -0.79 0.14 -1.64 0.00 0.00 178.16 176.90 2khq s VAL 88 N -3.96 2.88 -0.13 1.81 -7.23 -1.25 -4.96 120.40 107.57 2khq s VAL 88 Ca -0.08 -1.19 -0.27 0.00 -1.81 0.00 0.00 61.98 58.63 2khq s VAL 88 Cb 0.11 -2.24 -0.24 0.00 0.56 0.00 0.00 36.38 34.57 2khq s VAL 88 CO 0.85 0.31 0.75 -0.29 -0.31 0.00 0.00 175.10 176.40 2khq h ILE 89 N 3.86 1.65 -4.07 -0.62 6.09 -1.94 -3.41 117.51 119.08 2khq h ILE 89 Ca -0.48 -2.19 -0.11 0.00 -1.37 0.00 0.00 64.86 60.71 2khq h ILE 89 Cb 1.16 3.10 -0.15 0.00 0.47 0.00 0.00 36.82 41.39 2khq h ILE 89 CO 0.48 0.55 -0.58 -0.54 -3.07 0.00 0.00 178.15 174.99 2khq s LYS 90 N -2.30 0.66 0.01 2.19 1.02 -1.26 -5.08 119.74 114.99 2khq s LYS 90 Ca -0.18 -1.08 -0.09 0.00 0.02 0.00 0.00 55.97 54.65 2khq s LYS 90 Cb -0.03 0.24 -0.05 0.00 -0.52 0.00 0.00 37.83 37.48 2khq s LYS 90 CO 0.64 -0.15 0.32 -0.80 -0.92 0.00 0.00 175.35 174.43 2khq s ASN 91 N -2.77 6.58 0.41 2.83 0.01 -1.26 -4.98 114.94 115.75 2khq s ASN 91 Ca 0.04 0.68 0.29 0.00 -0.71 0.00 0.00 52.86 53.16 2khq s ASN 91 Cb 0.06 -2.14 1.20 0.00 0.41 0.00 0.00 41.25 40.78 2khq s ASN 91 CO -0.09 0.26 1.85 1.55 -1.51 0.00 0.00 177.10 179.16 2khq h PRO 92 N 4.12 0.00 -5.11 -0.60 0.13 -1.96 -3.38 132.00 125.21 2khq h PRO 92 Ca -0.50 0.00 -0.59 0.00 -0.87 0.00 0.00 66.00 64.04 2khq h PRO 92 Cb 1.20 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.30 2khq h PRO 92 CO 0.65 0.00 2.10 0.25 -0.23 0.00 0.00 178.00 180.77 2khq n THR 93 N -2.65 2.89 0.13 1.56 -2.24 -1.26 -3.96 114.28 108.74 2khq n THR 93 Ca 0.01 -2.83 0.00 0.00 -2.27 0.00 0.00 64.05 58.96 2khq n THR 93 Cb 0.26 -2.35 0.00 0.00 -2.10 0.00 0.00 70.33 66.14 2khq n THR 93 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2khq n TYR 94 N 9.41 -2.41 -0.68 4.78 9.36 -1.26 -4.88 117.16 131.48 2khq n TYR 94 Ca 0.49 0.52 -0.07 0.00 3.32 0.00 0.00 57.90 62.15 2khq n TYR 94 Cb 0.44 1.06 0.23 0.00 -0.63 0.00 0.00 39.34 40.44 2khq n TYR 94 CO 0.00 0.00 0.00 1.17 0.22 0.00 0.00 176.86 178.25 2khq n LYS 95 N -3.26 3.05 -4.12 2.98 4.81 -1.25 -4.86 118.16 115.51 2khq n LYS 95 Ca 0.00 -2.50 -0.15 0.00 -0.87 0.00 0.00 58.31 54.80 2khq n LYS 95 Cb 0.00 -2.04 -0.13 0.00 0.02 0.00 0.00 35.03 32.88 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 -2.56 0.53 0.25 3.14 0.00 -1.26 -4.78 121.76 117.09 2khq s ALA 96 Ca 0.45 -0.51 0.01 0.00 0.00 0.00 0.00 51.96 51.91 2khq s ALA 96 Cb 0.36 -0.04 -0.05 0.00 0.00 0.00 0.00 23.12 23.40 2khq s ALA 96 CO 0.11 0.05 0.11 -1.83 0.00 0.00 0.00 175.76 174.19 2khq s GLU 97 N -0.87 1.38 -1.45 0.00 -1.05 -1.26 -4.94 118.70 110.51 2khq s GLU 97 Ca -0.04 -1.75 -0.14 0.00 -0.15 0.00 0.00 54.97 52.90 2khq s GLU 97 Cb -0.06 -0.15 0.05 0.00 -0.44 0.00 0.00 34.13 33.52 2khq s GLU 97 CO 0.00 -0.32 2.21 1.28 0.95 0.00 0.00 175.26 179.37 2khq n LEU 98 N -0.43 6.82 -3.75 1.83 4.77 -1.26 -4.82 117.00 120.15 2khq n LEU 98 Ca 0.00 -4.16 -0.42 0.00 -0.03 0.00 0.00 56.01 51.41 2khq n LEU 98 Cb 0.66 -1.65 0.01 0.00 -2.33 0.00 0.00 43.42 40.10 2khq n LEU 98 CO 0.36 1.10 1.83 1.57 -1.33 0.00 0.00 177.39 180.92 2khq n HIS 99 N 6.06 2.65 -1.79 -1.77 -0.00 -1.26 -4.98 115.22 114.12 2khq n HIS 99 Ca 0.51 -2.71 -0.29 0.00 0.46 0.00 0.00 57.72 55.69 2khq n HIS 99 Cb 0.39 -1.65 0.09 0.00 -0.12 0.00 0.00 29.99 28.70 2khq n HIS 99 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 2khq s ALA 100 N -1.45 2.46 0.19 1.57 0.00 -1.26 -4.67 121.76 118.60 2khq s ALA 100 Ca 0.42 -0.54 0.00 0.00 0.00 0.00 0.00 51.96 51.84 2khq s ALA 100 Cb 0.12 -3.00 0.00 0.00 0.00 0.00 0.00 23.12 20.25 2khq s ALA 100 CO -0.02 -1.73 0.00 0.43 0.00 0.00 0.00 175.76 174.44 2khq n SER 101 N -3.38 -0.73 -3.42 0.00 7.64 0.19 -4.99 113.62 108.94 2khq n SER 101 Ca 0.07 0.34 -0.15 0.00 1.01 0.00 0.00 58.87 60.15 2khq n SER 101 Cb 0.60 0.84 0.01 0.00 -1.01 0.00 0.00 64.21 64.65 2khq n SER 101 CO 0.00 0.00 0.00 0.52 -3.01 0.00 0.00 175.04 172.55 2khq n VAL 102 N -3.04 -7.23 -2.72 0.44 0.31 -1.03 -5.01 118.33 100.04 2khq n VAL 102 Ca 0.00 -0.39 0.00 0.00 -0.01 0.00 0.00 64.34 63.94 2khq n VAL 102 Cb 0.00 -5.21 0.00 0.00 -0.91 0.00 0.00 33.84 27.72 2khq n VAL 102 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 2khq n LEU 103 N -2.61 0.00 -4.93 7.52 4.77 -1.26 -5.12 117.00 115.37 2khq n LEU 103 Ca -0.12 0.00 -0.21 0.00 -0.03 0.00 0.00 56.01 55.65 2khq n LEU 103 Cb 0.58 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.65 2khq n LEU 103 CO 0.59 0.00 -0.07 -1.61 -1.33 0.00 0.00 177.39 174.97 2khq s GLU 104 N 1.38 3.31 -0.12 3.23 2.02 -1.26 -5.02 118.70 122.24 2khq s GLU 104 Ca 0.00 -0.83 0.17 0.00 0.02 0.00 0.00 54.97 54.33 2khq s GLU 104 Cb 0.00 -2.81 0.42 0.00 0.10 0.00 0.00 34.13 31.84 2khq s GLU 104 CO 0.00 0.42 1.20 -2.39 0.02 0.00 0.00 175.26 174.51 2khq n HIS 105 N -1.34 0.00 -0.13 1.61 1.44 -1.26 -4.55 115.22 110.99 2khq n HIS 105 Ca -0.09 -1.08 -0.28 0.00 -2.01 0.00 0.00 57.72 54.27 2khq n HIS 105 Cb 0.57 -0.21 -0.10 0.00 0.12 0.00 0.00 29.99 30.38 2khq n HIS 105 CO 0.00 0.00 0.00 0.72 -2.81 0.00 0.00 176.34 174.25 2khq n HIS 106 N -0.46 0.00 -0.17 -1.40 -0.00 -1.26 -2.97 115.22 108.96 2khq n HIS 106 Ca 0.14 0.00 -0.09 0.00 -0.00 0.00 0.00 57.72 57.76 2khq n HIS 106 Cb 0.88 -0.95 0.00 0.00 -0.00 0.00 0.00 29.99 29.92 2khq n HIS 106 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 176.34 176.79 2khq h HIS 107 N -0.87 0.86 -3.50 4.41 3.86 -2.02 -3.23 115.15 114.65 2khq h HIS 107 Ca -0.66 -0.12 -0.74 0.00 -1.16 0.00 0.00 60.37 57.68 2khq h HIS 107 Cb 1.61 -0.23 -0.29 0.00 1.06 0.00 0.00 27.41 29.56 2khq h HIS 107 CO -0.08 0.79 -0.20 -1.01 0.86 0.00 0.00 177.93 178.29 2khq s HIS 108 N -5.19 3.51 0.76 2.45 3.76 -1.26 -5.07 115.29 114.24 2khq s HIS 108 Ca -0.13 -2.03 -0.14 0.00 -0.15 0.00 0.00 55.06 52.62 2khq s HIS 108 Cb 0.11 -3.58 0.06 0.00 1.11 0.00 0.00 32.58 30.28 2khq s HIS 108 CO 0.80 -0.96 1.17 -3.38 -0.85 0.00 0.00 174.74 171.52 2khq s HIS 109 N 0.67 2.10 0.00 1.40 -3.43 -1.22 -4.29 115.29 110.52 2khq s HIS 109 Ca 0.12 1.63 0.00 0.00 -0.80 0.00 0.00 55.06 56.01 2khq s HIS 109 Cb -0.20 -3.36 0.00 0.00 -1.43 0.00 0.00 32.58 27.59 2khq s HIS 109 CO -0.04 -2.44 0.00 1.58 -2.00 0.00 0.00 174.74 171.85