#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qsh s HIS 2 N 0.00 2.73 0.05 6.34 5.04 -1.26 -4.62 115.29 123.57 1qsh s HIS 2 Ca 0.00 -2.05 0.07 0.00 -1.54 0.00 0.00 55.06 51.54 1qsh s HIS 2 Cb 0.00 -1.85 -0.03 0.00 0.04 0.00 0.00 32.58 30.74 1qsh s HIS 2 CO 0.00 -0.83 -0.18 -0.51 -2.34 0.00 0.00 174.74 170.88 1qsh s LEU 3 N 1.28 2.62 0.60 8.88 1.02 -1.26 -5.12 118.68 126.70 1qsh s LEU 3 Ca -0.03 -0.44 -0.16 0.00 0.02 0.00 0.00 54.13 53.52 1qsh s LEU 3 Cb -0.19 -1.52 -0.03 0.00 0.02 0.00 0.00 46.19 44.47 1qsh s LEU 3 CO -0.07 0.25 1.08 0.42 0.02 0.00 0.00 176.35 178.04 1qsh s THR 4 N -0.95 3.61 0.34 5.49 -4.23 -1.26 -4.78 115.64 113.87 1qsh s THR 4 Ca 0.15 0.78 0.13 0.00 -1.18 0.00 0.00 61.69 61.57 1qsh s THR 4 Cb -0.10 -3.30 0.33 0.00 1.34 0.00 0.00 72.50 70.76 1qsh s THR 4 CO 0.06 -0.43 1.70 -0.65 -0.54 0.00 0.00 174.62 174.75 1qsh h PRO 5 N 0.41 0.43 -0.63 3.99 0.11 -2.00 0.17 132.00 134.49 1qsh h PRO 5 Ca -0.47 -0.03 -0.05 0.00 0.11 0.00 0.00 66.00 65.56 1qsh h PRO 5 Cb 1.23 -0.10 -0.03 0.00 0.11 0.00 0.00 31.00 32.22 1qsh h PRO 5 CO 0.57 0.28 0.18 1.05 -0.21 0.00 0.00 178.00 179.87 1qsh h GLU 6 N 0.44 0.98 -0.17 1.05 9.09 -1.99 -1.70 114.58 122.29 1qsh h GLU 6 Ca 0.69 -0.22 -0.22 0.00 0.05 0.00 0.00 59.36 59.66 1qsh h GLU 6 Cb 1.48 -0.14 0.01 0.00 -1.65 0.00 0.00 28.75 28.45 1qsh h GLU 6 CO -0.52 0.88 -0.75 0.93 0.05 0.00 0.00 179.01 179.60 1qsh h GLU 7 N 0.91 0.78 -0.46 1.06 5.08 -1.07 -1.50 114.58 119.38 1qsh h GLU 7 Ca 0.20 -0.62 0.04 0.00 -1.00 0.00 0.00 59.36 57.98 1qsh h GLU 7 Cb 0.32 0.12 -0.04 0.00 0.50 0.00 0.00 28.75 29.65 1qsh h GLU 7 CO -0.00 1.23 0.23 0.87 -1.00 0.00 0.00 179.01 180.33 1qsh h LYS 8 N 0.54 0.44 -0.48 2.33 1.57 -1.10 -0.03 116.57 119.83 1qsh h LYS 8 Ca -0.04 -0.03 -0.08 0.00 -1.87 0.00 0.00 60.65 58.63 1qsh h LYS 8 Cb 1.37 -0.10 -0.02 0.00 0.08 0.00 0.00 32.23 33.56 1qsh h LYS 8 CO 0.15 0.29 -0.02 0.66 -0.57 0.00 0.00 179.45 179.97 1qsh h SER 9 N 0.45 0.78 -0.61 0.86 4.64 -1.23 -1.06 113.55 117.37 1qsh h SER 9 Ca 0.20 -0.20 -0.05 0.00 -0.47 0.00 0.00 61.79 61.28 1qsh h SER 9 Cb 0.11 -0.21 -0.03 0.00 -0.31 0.00 0.00 62.40 61.97 1qsh h SER 9 CO -0.15 0.85 0.19 0.00 -0.87 0.00 0.00 176.83 176.86 1qsh h ALA 10 N 1.23 0.80 0.04 5.18 0.00 -0.67 -0.73 119.26 125.12 1qsh h ALA 10 Ca 0.14 -0.21 -0.00 0.00 0.00 0.00 0.00 54.91 54.84 1qsh h ALA 10 Cb 0.48 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.03 1qsh h ALA 10 CO 0.02 0.48 -0.02 0.28 0.00 0.00 0.00 179.25 180.01 1qsh h VAL 11 N 0.88 1.04 -0.35 0.00 2.07 -0.68 -2.76 116.25 116.45 1qsh h VAL 11 Ca 0.20 -0.27 -0.01 0.00 0.82 0.00 0.00 66.70 67.45 1qsh h VAL 11 Cb 0.30 1.22 -0.02 0.00 -1.52 0.00 0.00 31.29 31.27 1qsh h VAL 11 CO -0.01 0.07 0.20 0.74 0.02 0.00 0.00 177.57 178.59 1qsh h THR 12 N -0.17 1.14 0.07 2.57 2.02 -1.13 -1.87 112.91 115.53 1qsh h THR 12 Ca -0.01 -0.35 0.01 0.00 0.77 0.00 0.00 66.41 66.84 1qsh h THR 12 Cb 0.15 0.73 -0.02 0.00 -1.74 0.00 0.00 68.15 67.27 1qsh h THR 12 CO 0.01 0.14 -0.15 0.00 0.37 0.00 0.00 175.52 175.89 1qsh h ALA 13 N 1.06 -0.24 -0.50 6.16 0.00 -1.13 -1.87 119.26 122.74 1qsh h ALA 13 Ca 0.12 -0.02 -0.06 0.00 0.00 0.00 0.00 54.91 54.96 1qsh h ALA 13 Cb 0.05 0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.06 1qsh h ALA 13 CO -0.02 -0.66 0.07 1.25 0.00 0.00 0.00 179.25 179.88 1qsh h LEU 14 N -0.29 0.81 -1.86 0.00 5.85 -1.47 -2.80 115.31 115.55 1qsh h LEU 14 Ca 0.03 -0.27 0.10 0.00 0.84 0.00 0.00 57.88 58.58 1qsh h LEU 14 Cb 0.31 -0.22 -0.02 0.00 0.37 0.00 0.00 40.66 41.10 1qsh h LEU 14 CO -0.09 0.87 0.31 -0.25 -0.34 0.00 0.00 178.44 178.94 1qsh h TRP 15 N 0.72 0.16 0.00 1.25 2.91 -1.03 -0.86 115.95 119.11 1qsh h TRP 15 Ca 0.15 0.00 0.00 0.00 1.13 0.00 0.00 58.89 60.18 1qsh h TRP 15 Cb 0.42 -0.05 0.00 0.00 -0.51 0.00 0.00 29.16 29.01 1qsh h TRP 15 CO 0.03 0.08 0.00 0.78 -1.03 0.00 0.00 178.44 178.30 1qsh h GLY 16 N 0.16 0.00 -0.61 2.65 0.00 -1.06 -2.19 103.07 102.02 1qsh h GLY 16 Ca 0.21 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.54 1qsh h GLY 16 CO -0.03 0.00 -0.29 0.28 0.00 0.00 0.00 176.54 176.50 1qsh n LYS 17 N -2.82 1.26 -2.95 4.80 5.02 -0.33 -4.95 118.16 118.20 1qsh n LYS 17 Ca -0.01 -0.93 -0.40 0.00 -2.02 0.00 0.00 58.31 54.95 1qsh n LYS 17 Cb 0.14 -1.48 -0.05 0.00 -0.02 0.00 0.00 35.03 33.63 1qsh n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1qsh s VAL 18 N -2.38 4.80 -0.60 -0.18 1.01 -0.82 -5.02 120.40 117.22 1qsh s VAL 18 Ca 0.24 1.67 -0.20 0.00 0.00 0.00 0.00 61.98 63.69 1qsh s VAL 18 Cb 0.19 -4.14 0.08 0.00 0.00 0.00 0.00 36.38 32.52 1qsh s VAL 18 CO 0.49 0.31 0.80 0.21 0.00 0.00 0.00 175.10 176.91 1qsh s ASN 19 N 0.27 6.19 0.16 3.32 3.84 -1.26 -4.93 114.94 122.52 1qsh s ASN 19 Ca 0.40 -1.17 -0.17 0.00 0.21 0.00 0.00 52.86 52.14 1qsh s ASN 19 Cb -0.20 -2.35 0.09 0.00 -0.55 0.00 0.00 41.25 38.24 1qsh s ASN 19 CO 0.23 -1.21 1.70 0.58 -2.79 0.00 0.00 177.10 175.61 1qsh h VAL 20 N 5.94 0.72 -0.59 -5.21 2.07 -1.95 -0.02 116.25 117.21 1qsh h VAL 20 Ca -0.29 -0.03 -0.02 0.00 0.82 0.00 0.00 66.70 67.18 1qsh h VAL 20 Cb 1.08 0.62 -0.03 0.00 -1.52 0.00 0.00 31.29 31.44 1qsh h VAL 20 CO 1.11 0.02 0.27 0.44 0.02 0.00 0.00 177.57 179.43 1qsh h ASP 21 N 0.09 0.78 0.07 0.57 5.19 -1.92 0.18 116.42 121.38 1qsh h ASP 21 Ca 0.18 -0.14 -0.00 0.00 -0.62 0.00 0.00 57.03 56.45 1qsh h ASP 21 Cb 0.25 -0.20 0.00 0.00 0.18 0.00 0.00 39.33 39.56 1qsh h ASP 21 CO -0.31 0.70 -0.03 -0.08 -3.12 0.00 0.00 179.24 176.40 1qsh h GLU 22 N 0.80 -0.09 -0.52 3.56 4.81 -1.90 -2.03 114.58 119.21 1qsh h GLU 22 Ca 0.20 0.01 -0.05 0.00 -0.13 0.00 0.00 59.36 59.39 1qsh h GLU 22 Cb 0.14 0.02 -0.02 0.00 0.63 0.00 0.00 28.75 29.52 1qsh h GLU 22 CO -0.02 0.18 0.13 0.28 -0.73 0.00 0.00 179.01 178.84 1qsh h VAL 23 N -0.36 1.22 -0.28 0.32 2.07 -0.98 -1.47 116.25 116.77 1qsh h VAL 23 Ca -0.01 -0.79 -0.01 0.00 0.82 0.00 0.00 66.70 66.70 1qsh h VAL 23 Cb 0.31 0.68 -0.01 0.00 -1.52 0.00 0.00 31.29 30.75 1qsh h VAL 23 CO 0.02 0.29 0.12 1.23 0.02 0.00 0.00 177.57 179.25 1qsh h GLY 24 N 0.95 0.44 1.27 2.17 0.00 -0.52 0.49 103.07 107.87 1qsh h GLY 24 Ca 0.17 -0.23 -0.07 0.00 0.00 0.00 0.00 47.33 47.20 1qsh h GLY 24 CO -0.00 0.22 0.05 -1.33 0.00 0.00 0.00 176.54 175.48 1qsh h GLY 25 N 0.31 0.97 0.93 4.60 0.00 -1.21 -1.46 103.07 107.22 1qsh h GLY 25 Ca 0.10 -0.63 -0.09 0.00 0.00 0.00 0.00 47.33 46.70 1qsh h GLY 25 CO -0.01 0.59 -0.18 -2.09 0.00 0.00 0.00 176.54 174.85 1qsh h GLU 26 N 0.84 0.66 -0.29 4.80 4.81 -1.09 -0.48 114.58 123.84 1qsh h GLU 26 Ca 0.17 -0.30 -0.09 0.00 -0.13 0.00 0.00 59.36 59.00 1qsh h GLU 26 Cb 0.43 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.79 1qsh h GLU 26 CO 0.01 0.90 -0.19 0.00 -0.73 0.00 0.00 179.01 179.00 1qsh h ALA 27 N 0.75 0.41 -0.49 2.92 0.00 -0.77 -0.95 119.26 121.12 1qsh h ALA 27 Ca 0.06 -0.35 -0.04 0.00 0.00 0.00 0.00 54.91 54.58 1qsh h ALA 27 Cb 0.72 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.39 1qsh h ALA 27 CO 0.05 0.34 0.15 1.25 0.00 0.00 0.00 179.25 181.05 1qsh h LEU 28 N 0.38 0.71 -0.47 0.00 5.85 -1.28 -0.01 115.31 120.49 1qsh h LEU 28 Ca 0.06 -0.20 0.00 0.00 0.84 0.00 0.00 57.88 58.58 1qsh h LEU 28 Cb 0.73 -0.19 -0.02 0.00 0.37 0.00 0.00 40.66 41.55 1qsh h LEU 28 CO 0.05 0.73 0.31 1.23 -0.34 0.00 0.00 178.44 180.42 1qsh h GLY 29 N 0.66 0.66 1.10 3.75 0.00 -1.00 -2.23 103.07 106.01 1qsh h GLY 29 Ca 0.16 -0.25 -0.06 0.00 0.00 0.00 0.00 47.33 47.18 1qsh h GLY 29 CO -0.01 0.25 0.20 3.21 0.00 0.00 0.00 176.54 180.19 1qsh h ARG 30 N 0.63 1.12 -0.48 4.80 3.08 -0.90 -1.70 114.38 120.93 1qsh h ARG 30 Ca 0.17 -0.25 0.05 0.00 0.07 0.00 0.00 59.98 60.03 1qsh h ARG 30 Cb -0.07 -0.16 -0.05 0.00 0.08 0.00 0.00 29.97 29.78 1qsh h ARG 30 CO -0.04 0.97 0.21 1.25 -1.07 0.00 0.00 179.97 181.29 1qsh h LEU 31 N 1.07 0.27 -1.50 3.04 5.85 -0.68 0.28 115.31 123.65 1qsh h LEU 31 Ca 0.23 0.04 -0.05 0.00 0.84 0.00 0.00 57.88 58.94 1qsh h LEU 31 Cb 0.33 -0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.35 1qsh h LEU 31 CO -0.00 0.19 -0.24 -0.07 -0.34 0.00 0.00 178.44 177.97 1qsh h LEU 32 N 0.42 0.00 0.18 2.25 4.07 -0.82 -1.10 115.31 120.30 1qsh h LEU 32 Ca 0.22 0.00 -0.34 0.00 0.08 0.00 0.00 57.88 57.84 1qsh h LEU 32 Cb 0.18 0.00 0.01 0.00 1.08 0.00 0.00 40.66 41.93 1qsh h LEU 32 CO -0.19 0.24 -1.68 0.58 -1.08 0.00 0.00 178.44 176.31 1qsh h VAL 33 N 0.00 0.96 0.17 1.22 2.07 -0.76 -3.28 116.25 116.64 1qsh h VAL 33 Ca -0.00 -2.50 -0.31 0.00 0.82 0.00 0.00 66.70 64.71 1qsh h VAL 33 Cb 0.54 2.77 0.01 0.00 -1.52 0.00 0.00 31.29 33.09 1qsh h VAL 33 CO 0.03 0.83 -1.44 0.58 0.02 0.00 0.00 177.57 177.60 1qsh h VAL 34 N 0.04 1.29 -2.85 2.57 2.07 -0.44 -3.38 116.25 115.55 1qsh h VAL 34 Ca -0.33 -2.83 -0.61 0.00 0.82 0.00 0.00 66.70 63.74 1qsh h VAL 34 Cb 2.04 2.92 -0.41 0.00 -1.52 0.00 0.00 31.29 34.32 1qsh h VAL 34 CO 0.16 0.85 -0.70 -0.31 0.02 0.00 0.00 177.57 177.58 1qsh s TYR 35 N -2.62 2.77 0.60 1.57 2.02 -0.42 -4.98 117.35 116.28 1qsh s TYR 35 Ca -0.08 -3.01 0.29 0.00 -0.37 0.00 0.00 57.07 53.89 1qsh s TYR 35 Cb 0.06 -2.12 1.52 0.00 -0.40 0.00 0.00 41.96 41.02 1qsh s TYR 35 CO 0.89 -0.64 1.93 -1.35 -1.57 0.00 0.00 175.55 174.82 1qsh h PRO 36 N 5.46 0.00 0.00 -1.71 0.11 -1.75 -1.52 132.00 132.60 1qsh h PRO 36 Ca 0.19 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.30 1qsh h PRO 36 Cb 0.80 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.91 1qsh h PRO 36 CO 0.61 0.00 -0.00 0.11 -0.21 0.00 0.00 178.00 178.50 1qsh h TRP 37 N 0.00 0.00 0.00 0.65 0.09 -1.91 -1.19 115.95 113.59 1qsh h TRP 37 Ca 0.17 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.15 1qsh h TRP 37 Cb 1.01 0.00 0.00 0.00 0.08 0.00 0.00 29.16 30.25 1qsh h TRP 37 CO 0.00 0.00 0.00 0.25 0.09 0.00 0.00 178.44 178.78 1qsh n THR 38 N -3.12 0.86 0.34 0.12 -2.24 -0.57 -2.39 114.28 107.28 1qsh n THR 38 Ca -0.02 0.21 0.15 0.00 -2.27 0.00 0.00 64.05 62.12 1qsh n THR 38 Cb 0.16 -0.97 0.60 0.00 -2.10 0.00 0.00 70.33 68.03 1qsh n THR 38 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 1qsh h GLN 39 N 0.00 0.00 -0.38 -0.78 4.20 -1.41 -3.27 115.11 113.48 1qsh h GLN 39 Ca 0.00 0.00 0.11 0.00 0.06 0.00 0.00 58.65 58.82 1qsh h GLN 39 Cb 0.31 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.07 1qsh h GLN 39 CO 0.00 0.00 0.55 0.07 -0.67 0.00 0.00 178.83 178.78 1qsh h ARG 40 N 0.00 0.00 -0.00 1.46 0.11 -1.67 -0.59 114.38 113.69 1qsh h ARG 40 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 1qsh h ARG 40 Cb 0.40 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.48 1qsh h ARG 40 CO 0.00 0.00 -0.67 1.19 0.10 0.00 0.00 179.97 180.59 1qsh n PHE 41 N -3.39 0.00 -1.36 4.08 3.01 -1.23 -4.40 117.46 114.17 1qsh n PHE 41 Ca 0.07 0.00 0.02 0.00 1.01 0.00 0.00 57.45 58.55 1qsh n PHE 41 Cb 0.70 -0.15 0.20 0.00 -0.01 0.00 0.00 39.48 40.23 1qsh n PHE 41 CO 0.00 0.00 0.00 1.19 1.01 0.00 0.00 176.76 178.96 1qsh n PHE 42 N -1.42 0.72 0.31 1.38 3.01 -0.23 -4.73 117.46 116.50 1qsh n PHE 42 Ca 0.05 -1.38 0.18 0.00 1.01 0.00 0.00 57.45 57.31 1qsh n PHE 42 Cb 0.34 -0.37 1.02 0.00 -0.01 0.00 0.00 39.48 40.46 1qsh n PHE 42 CO 0.00 0.00 0.00 1.05 1.01 0.00 0.00 176.76 178.82 1qsh h GLU 43 N 1.01 0.00 -0.01 -1.08 4.11 -1.77 -0.20 114.58 116.65 1qsh h GLU 43 Ca 0.11 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.54 1qsh h GLU 43 Cb 1.41 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.66 1qsh h GLU 43 CO 0.24 0.00 -0.00 -1.13 0.07 0.00 0.00 179.01 178.19 1qsh n SER 44 N -3.58 0.53 -0.09 3.06 3.41 -1.26 -3.77 113.62 111.92 1qsh n SER 44 Ca -0.03 -1.16 0.14 0.00 -0.26 0.00 0.00 58.87 57.56 1qsh n SER 44 Cb 0.08 -0.00 0.62 0.00 -0.26 0.00 0.00 64.21 64.65 1qsh n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1qsh n PHE 45 N -0.59 0.00 -0.50 7.33 0.99 -0.09 -5.04 117.46 119.56 1qsh n PHE 45 Ca 0.22 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.67 1qsh n PHE 45 Cb 0.20 -0.21 0.00 0.00 -1.00 0.00 0.00 39.48 38.47 1qsh n PHE 45 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.76 177.17 1qsh n GLY 46 N 1.29 1.01 3.65 1.37 0.00 -1.25 -4.76 105.19 106.50 1qsh n GLY 46 Ca 0.14 -1.53 -0.43 0.00 0.00 0.00 0.00 46.02 44.20 1qsh n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1qsh s ASP 47 N -4.00 6.70 -0.05 1.61 3.68 -1.26 -4.85 116.67 118.50 1qsh s ASP 47 Ca 0.00 1.74 0.07 0.00 2.13 0.00 0.00 52.55 56.49 1qsh s ASP 47 Cb 0.00 -2.54 0.10 0.00 -1.45 0.00 0.00 42.92 39.04 1qsh s ASP 47 CO 0.00 -0.97 1.02 0.18 0.13 0.00 0.00 175.17 175.53 1qsh n LEU 48 N 7.34 0.92 -0.21 -1.34 4.77 -1.26 -4.34 117.00 122.88 1qsh n LEU 48 Ca 0.16 -1.72 -0.04 0.00 -0.03 0.00 0.00 56.01 54.38 1qsh n LEU 48 Cb 0.45 -0.15 0.06 0.00 -2.33 0.00 0.00 43.42 41.44 1qsh n LEU 48 CO 0.61 0.41 1.10 0.77 -1.33 0.00 0.00 177.39 178.94 1qsh h SER 49 N 0.00 0.59 -3.17 -1.43 4.64 -1.93 -3.44 113.55 108.81 1qsh h SER 49 Ca 0.00 0.01 -0.47 0.00 -0.47 0.00 0.00 61.79 60.86 1qsh h SER 49 Cb 1.19 -0.12 -0.14 0.00 -0.31 0.00 0.00 62.40 63.02 1qsh h SER 49 CO 0.00 0.41 -0.66 0.42 -0.87 0.00 0.00 176.83 176.13 1qsh s THR 50 N -6.13 1.45 0.20 2.95 -4.23 -1.26 -5.03 115.64 103.59 1qsh s THR 50 Ca -0.13 -2.08 -0.11 0.00 -1.18 0.00 0.00 61.69 58.19 1qsh s THR 50 Cb 0.14 -2.48 0.12 0.00 1.34 0.00 0.00 72.50 71.63 1qsh s THR 50 CO 0.75 -0.26 1.76 -0.65 -0.54 0.00 0.00 174.62 175.68 1qsh h PRO 51 N 2.29 0.45 -0.65 3.99 0.11 -1.98 0.49 132.00 136.70 1qsh h PRO 51 Ca -0.40 -0.03 -0.04 0.00 0.11 0.00 0.00 66.00 65.65 1qsh h PRO 51 Cb 1.23 -0.10 -0.03 0.00 0.11 0.00 0.00 31.00 32.21 1qsh h PRO 51 CO 0.67 0.30 0.26 -0.44 -0.21 0.00 0.00 178.00 178.58 1qsh h ASP 52 N 0.47 0.87 -0.54 -2.05 3.32 -1.98 -0.58 116.42 115.93 1qsh h ASP 52 Ca 0.28 -0.12 -0.06 0.00 0.02 0.00 0.00 57.03 57.15 1qsh h ASP 52 Cb 0.27 -0.23 -0.02 0.00 0.22 0.00 0.00 39.33 39.58 1qsh h ASP 52 CO -0.24 0.78 0.11 0.00 -1.72 0.00 0.00 179.24 178.17 1qsh h ALA 53 N 1.35 0.71 -0.00 3.45 0.00 -1.46 -1.84 119.26 121.47 1qsh h ALA 53 Ca 0.22 -0.23 -0.00 0.00 0.00 0.00 0.00 54.91 54.90 1qsh h ALA 53 Cb 0.18 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.76 1qsh h ALA 53 CO -0.02 0.43 0.00 0.28 0.00 0.00 0.00 179.25 179.94 1qsh h VAL 54 N 0.76 1.16 -0.01 0.00 2.07 -0.66 -1.37 116.25 118.21 1qsh h VAL 54 Ca 0.17 -0.48 -0.04 0.00 0.82 0.00 0.00 66.70 67.17 1qsh h VAL 54 Cb 0.37 1.48 -0.01 0.00 -1.52 0.00 0.00 31.29 31.62 1qsh h VAL 54 CO 0.01 0.13 -0.18 0.24 0.02 0.00 0.00 177.57 177.78 1qsh h MET 55 N -0.20 0.01 -0.01 1.57 2.07 -1.06 -2.60 114.93 114.71 1qsh h MET 55 Ca 0.00 -0.00 0.00 0.00 -2.07 0.00 0.00 59.70 57.63 1qsh h MET 55 Cb 0.20 -0.00 0.00 0.00 -1.87 0.00 0.00 31.60 29.93 1qsh h MET 55 CO -0.00 0.19 -0.19 0.41 1.07 0.00 0.00 176.91 178.39 1qsh n GLY 56 N -1.01 -0.08 3.66 8.32 0.00 -0.70 -4.90 105.19 110.48 1qsh n GLY 56 Ca -0.02 -0.50 -0.42 0.00 0.00 0.00 0.00 46.02 45.07 1qsh n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1qsh s ASN 57 N -2.28 6.64 0.30 1.61 3.84 -0.53 -4.91 114.94 119.62 1qsh s ASN 57 Ca 0.28 2.10 0.00 0.00 0.21 0.00 0.00 52.86 55.45 1qsh s ASN 57 Cb 0.20 -2.53 0.51 0.00 -0.55 0.00 0.00 41.25 38.88 1qsh s ASN 57 CO 0.45 -0.96 1.93 1.55 -2.79 0.00 0.00 177.10 177.27 1qsh h PRO 58 N 9.63 1.01 -0.04 0.43 0.13 -1.90 -2.01 132.00 139.25 1qsh h PRO 58 Ca -0.37 -0.06 -0.17 0.00 -0.87 0.00 0.00 66.00 64.52 1qsh h PRO 58 Cb 1.17 -0.23 -0.01 0.00 0.13 0.00 0.00 31.00 32.06 1qsh h PRO 58 CO 0.96 0.67 -0.74 0.87 -0.23 0.00 0.00 178.00 179.54 1qsh h LYS 59 N 1.04 0.25 -0.22 0.86 6.56 -1.91 -1.06 116.57 122.10 1qsh h LYS 59 Ca 0.36 -0.22 -0.02 0.00 -1.06 0.00 0.00 60.65 59.72 1qsh h LYS 59 Cb 0.10 0.05 -0.01 0.00 -0.57 0.00 0.00 32.23 31.80 1qsh h LYS 59 CO -0.12 0.88 0.07 0.28 -2.06 0.00 0.00 179.45 178.50 1qsh h VAL 60 N 0.17 1.19 -0.28 0.50 2.07 -1.75 0.71 116.25 118.86 1qsh h VAL 60 Ca -0.03 -0.59 0.03 0.00 0.82 0.00 0.00 66.70 66.93 1qsh h VAL 60 Cb 1.30 1.16 -0.03 0.00 -1.52 0.00 0.00 31.29 32.20 1qsh h VAL 60 CO 0.12 0.19 0.10 0.11 0.02 0.00 0.00 177.57 178.11 1qsh h LYS 61 N 0.20 0.22 -0.81 1.57 1.57 -1.35 0.21 116.57 118.17 1qsh h LYS 61 Ca 0.07 -0.01 0.01 0.00 -1.87 0.00 0.00 60.65 58.85 1qsh h LYS 61 Cb 0.23 -0.05 -0.04 0.00 0.08 0.00 0.00 32.23 32.44 1qsh h LYS 61 CO -0.00 0.15 0.54 0.00 -0.57 0.00 0.00 179.45 179.56 1qsh h ALA 62 N 1.17 1.03 -0.57 3.86 0.00 -0.94 0.06 119.26 123.87 1qsh h ALA 62 Ca 0.12 -0.06 -0.11 0.00 0.00 0.00 0.00 54.91 54.87 1qsh h ALA 62 Cb 0.08 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 17.52 1qsh h ALA 62 CO -0.12 0.44 -0.06 1.25 0.00 0.00 0.00 179.25 180.77 1qsh h HIS 63 N 1.10 1.14 -0.73 0.00 -0.00 -0.43 -2.55 115.15 113.69 1qsh h HIS 63 Ca 0.30 -0.22 0.04 0.00 -0.00 0.00 0.00 60.37 60.49 1qsh h HIS 63 Cb -0.12 -0.29 -0.05 0.00 -0.00 0.00 0.00 27.41 26.95 1qsh h HIS 63 CO -0.01 1.03 0.45 0.78 -0.00 0.00 0.00 177.93 180.18 1qsh h GLY 64 N 0.97 1.06 1.00 5.26 0.00 0.39 -0.19 103.07 111.55 1qsh h GLY 64 Ca 0.16 -0.33 0.00 0.00 0.00 0.00 0.00 47.33 47.15 1qsh h GLY 64 CO 0.04 0.26 0.29 0.50 0.00 0.00 0.00 176.54 177.64 1qsh h LYS 65 N 0.86 0.62 -0.05 4.80 1.57 -0.83 -0.64 116.57 122.91 1qsh h LYS 65 Ca 0.30 -0.05 -0.00 0.00 -1.87 0.00 0.00 60.65 59.03 1qsh h LYS 65 Cb 0.06 -0.13 -0.00 0.00 0.08 0.00 0.00 32.23 32.24 1qsh h LYS 65 CO -0.13 0.43 0.01 -0.22 -0.57 0.00 0.00 179.45 178.97 1qsh h LYS 66 N 0.62 0.07 -0.03 3.15 3.64 -1.00 0.25 116.57 123.28 1qsh h LYS 66 Ca 0.17 -0.02 -0.00 0.00 -1.27 0.00 0.00 60.65 59.53 1qsh h LYS 66 Cb -0.04 -0.01 -0.00 0.00 -0.41 0.00 0.00 32.23 31.77 1qsh h LYS 66 CO -0.03 0.26 0.01 0.28 -2.27 0.00 0.00 179.45 177.70 1qsh h VAL 67 N -0.13 1.11 0.00 2.00 2.07 -0.98 -2.68 116.25 117.63 1qsh h VAL 67 Ca 0.01 -0.31 -0.07 0.00 0.82 0.00 0.00 66.70 67.15 1qsh h VAL 67 Cb 0.22 1.27 -0.01 0.00 -1.52 0.00 0.00 31.29 31.25 1qsh h VAL 67 CO -0.00 0.08 -0.35 -0.07 0.02 0.00 0.00 177.57 177.26 1qsh h LEU 68 N -0.08 0.00 -0.63 2.57 3.38 -1.12 -1.88 115.31 117.54 1qsh h LEU 68 Ca 0.01 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.93 1qsh h LEU 68 Cb 0.13 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 40.85 1qsh h LEU 68 CO -0.00 0.35 0.20 1.23 0.09 0.00 0.00 178.44 180.31 1qsh h GLY 69 N 1.91 1.05 0.98 0.83 0.00 -0.83 0.72 103.07 107.73 1qsh h GLY 69 Ca -0.00 -0.62 -0.04 0.00 0.00 0.00 0.00 47.33 46.66 1qsh h GLY 69 CO 0.05 0.58 0.15 0.00 0.00 0.00 0.00 176.54 177.31 1qsh h ALA 70 N 1.07 0.67 -0.13 3.60 0.00 -1.28 -1.43 119.26 121.77 1qsh h ALA 70 Ca 0.20 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1qsh h ALA 70 Cb 0.29 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 1qsh h ALA 70 CO -0.01 0.34 0.09 0.35 0.00 0.00 0.00 179.25 180.02 1qsh h PHE 71 N 0.70 0.17 -0.42 0.00 3.57 -1.03 -1.80 116.94 118.12 1qsh h PHE 71 Ca 0.16 0.00 0.06 0.00 3.53 0.00 0.00 57.97 61.72 1qsh h PHE 71 Cb 0.30 -0.06 -0.05 0.00 2.79 0.00 0.00 35.95 38.93 1qsh h PHE 71 CO 0.02 0.10 0.13 1.03 -2.23 0.00 0.00 178.31 177.36 1qsh h SER 72 N 0.18 0.12 -0.48 0.41 0.87 -0.67 -1.32 113.55 112.66 1qsh h SER 72 Ca 0.05 0.06 -0.02 0.00 -1.23 0.00 0.00 61.79 60.65 1qsh h SER 72 Cb -0.02 0.05 -0.03 0.00 -0.44 0.00 0.00 62.40 61.97 1qsh h SER 72 CO -0.01 0.10 0.25 0.44 -0.53 0.00 0.00 176.83 177.08 1qsh h ASP 73 N 0.29 0.63 -0.27 6.23 3.32 -1.03 -1.39 116.42 124.20 1qsh h ASP 73 Ca 0.20 -0.05 0.03 0.00 0.02 0.00 0.00 57.03 57.23 1qsh h ASP 73 Cb 0.21 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 39.58 1qsh h ASP 73 CO -0.22 0.54 0.18 1.23 -1.72 0.00 0.00 179.24 179.25 1qsh h GLY 74 N 0.81 0.25 2.00 2.75 0.00 -0.37 -2.38 103.07 106.14 1qsh h GLY 74 Ca 0.18 -0.09 0.00 0.00 0.00 0.00 0.00 47.33 47.42 1qsh h GLY 74 CO -0.03 0.08 0.00 1.41 0.00 0.00 0.00 176.54 178.00 1qsh h LEU 75 N 0.22 0.00 -0.02 3.11 3.38 -0.87 -0.03 115.31 121.10 1qsh h LEU 75 Ca 0.11 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.08 1qsh h LEU 75 Cb 0.18 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.93 1qsh h LEU 75 CO -0.02 0.00 -0.14 0.00 0.09 0.00 0.00 178.44 178.37 1qsh n ALA 76 N -2.00 2.68 -2.39 1.53 0.00 -0.90 -3.93 120.51 115.52 1qsh n ALA 76 Ca -0.00 -0.18 -0.17 0.00 0.00 0.00 0.00 53.44 53.09 1qsh n ALA 76 Cb 0.19 -1.37 0.03 0.00 0.00 0.00 0.00 19.45 18.30 1qsh n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1qsh n HIS 77 N -1.45 2.31 0.28 0.00 8.25 -0.03 -4.86 115.22 119.71 1qsh n HIS 77 Ca 0.08 -2.42 0.17 0.00 -0.26 0.00 0.00 57.72 55.29 1qsh n HIS 77 Cb 0.33 -0.27 0.93 0.00 1.12 0.00 0.00 29.99 32.10 1qsh n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1qsh h LEU 78 N 2.45 0.00 -0.15 2.41 3.38 -1.67 -0.05 115.31 121.67 1qsh h LEU 78 Ca 0.17 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.14 1qsh h LEU 78 Cb 1.32 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.07 1qsh h LEU 78 CO 0.59 0.00 0.00 0.44 0.09 0.00 0.00 178.44 179.56 1qsh h ASP 79 N 0.00 0.00 -1.59 -0.43 3.45 -1.89 -1.14 116.42 114.82 1qsh h ASP 79 Ca 0.03 0.00 -0.43 0.00 0.43 0.00 0.00 57.03 57.06 1qsh h ASP 79 Cb 0.18 0.00 -0.40 0.00 -0.56 0.00 0.00 39.33 38.55 1qsh h ASP 79 CO -0.00 0.00 -1.19 -3.20 -1.57 0.00 0.00 179.24 173.28 1qsh n ASN 80 N -2.46 1.05 -0.09 6.45 5.15 -0.05 -4.73 115.26 120.59 1qsh n ASN 80 Ca 0.05 -2.89 -0.11 0.00 -0.60 0.00 0.00 54.58 51.03 1qsh n ASN 80 Cb 0.42 -0.57 -0.04 0.00 -0.53 0.00 0.00 39.78 39.07 1qsh n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1qsh h LEU 81 N 3.00 0.40 -0.41 1.20 3.38 -1.68 -2.15 115.31 119.05 1qsh h LEU 81 Ca 0.02 -0.23 0.08 0.00 0.09 0.00 0.00 57.88 57.84 1qsh h LEU 81 Cb 1.05 -0.11 -0.07 0.00 0.09 0.00 0.00 40.66 41.63 1qsh h LEU 81 CO 0.50 0.52 -0.02 0.11 0.09 0.00 0.00 178.44 179.64 1qsh h LYS 82 N 0.25 0.08 -0.74 1.13 1.57 -1.90 0.08 116.57 117.05 1qsh h LYS 82 Ca 0.08 -0.00 -0.05 0.00 -1.87 0.00 0.00 60.65 58.81 1qsh h LYS 82 Cb 0.28 -0.02 -0.03 0.00 0.08 0.00 0.00 32.23 32.54 1qsh h LYS 82 CO 0.00 0.05 0.26 0.78 -0.57 0.00 0.00 179.45 179.98 1qsh h GLY 83 N 0.08 1.21 1.51 3.86 0.00 -1.95 -1.44 103.07 106.34 1qsh h GLY 83 Ca 0.20 -0.69 -0.09 0.00 0.00 0.00 0.00 47.33 46.76 1qsh h GLY 83 CO -0.35 0.64 -0.17 -0.84 0.00 0.00 0.00 176.54 175.83 1qsh h THR 84 N 1.08 1.25 -0.35 4.70 2.02 -0.77 -3.18 112.91 117.66 1qsh h THR 84 Ca 0.24 -1.16 0.00 0.00 0.77 0.00 0.00 66.41 66.26 1qsh h THR 84 Cb 0.26 1.19 0.00 0.00 -1.74 0.00 0.00 68.15 67.86 1qsh h THR 84 CO -0.01 0.38 0.00 0.49 0.37 0.00 0.00 175.52 176.75 1qsh n PHE 85 N -4.16 0.45 -0.07 3.16 3.01 -0.04 -4.72 117.46 115.09 1qsh n PHE 85 Ca 0.00 -0.29 -0.11 0.00 1.01 0.00 0.00 57.45 58.07 1qsh n PHE 85 Cb 0.37 -0.01 -0.05 0.00 -0.01 0.00 0.00 39.48 39.78 1qsh n PHE 85 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 1qsh h ALA 86 N 3.53 -0.48 -0.74 4.37 0.00 -1.24 0.24 119.26 124.94 1qsh h ALA 86 Ca 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 54.91 54.93 1qsh h ALA 86 Cb 0.85 0.83 -0.03 0.00 0.00 0.00 0.00 17.79 19.43 1qsh h ALA 86 CO 0.00 -0.88 0.40 1.15 0.00 0.00 0.00 179.25 179.91 1qsh h THR 87 N -0.39 1.23 -0.13 0.00 2.02 -1.84 -1.67 112.91 112.13 1qsh h THR 87 Ca 0.11 -0.59 -0.08 0.00 0.77 0.00 0.00 66.41 66.62 1qsh h THR 87 Cb 0.60 0.26 -0.01 0.00 -1.74 0.00 0.00 68.15 67.26 1qsh h THR 87 CO -0.49 0.26 -0.29 -0.07 0.37 0.00 0.00 175.52 175.29 1qsh h LEU 88 N 1.03 0.24 -0.09 2.58 3.38 -1.77 -0.97 115.31 119.71 1qsh h LEU 88 Ca 0.26 -0.08 -0.00 0.00 0.09 0.00 0.00 57.88 58.15 1qsh h LEU 88 Cb 0.05 -0.06 -0.00 0.00 0.09 0.00 0.00 40.66 40.74 1qsh h LEU 88 CO -0.04 0.53 0.04 -1.28 0.09 0.00 0.00 178.44 177.78 1qsh h SER 89 N 0.21 0.11 -0.80 -0.43 0.87 0.11 -0.08 113.55 113.55 1qsh h SER 89 Ca 0.03 -0.14 -0.02 0.00 -1.23 0.00 0.00 61.79 60.43 1qsh h SER 89 Cb 0.63 -0.03 -0.04 0.00 -0.44 0.00 0.00 62.40 62.52 1qsh h SER 89 CO 0.05 0.22 0.43 -0.33 -0.53 0.00 0.00 176.83 176.67 1qsh h GLU 90 N -0.00 1.13 -0.50 2.24 5.08 -1.02 -1.68 114.58 119.83 1qsh h GLU 90 Ca 0.03 -0.14 -0.02 0.00 -1.00 0.00 0.00 59.36 58.22 1qsh h GLU 90 Cb 0.14 -0.22 -0.02 0.00 0.50 0.00 0.00 28.75 29.15 1qsh h GLU 90 CO -0.00 0.85 0.22 1.25 -1.00 0.00 0.00 179.01 180.32 1qsh h LEU 91 N 1.12 0.68 -1.47 1.33 5.85 -0.96 0.93 115.31 122.80 1qsh h LEU 91 Ca 0.28 -0.15 -0.05 0.00 0.84 0.00 0.00 57.88 58.80 1qsh h LEU 91 Cb 0.06 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 40.90 1qsh h LEU 91 CO -0.04 0.64 -0.20 0.45 -0.34 0.00 0.00 178.44 178.95 1qsh h HIS 92 N 0.67 0.10 0.00 1.25 3.86 -0.65 -1.55 115.15 118.83 1qsh h HIS 92 Ca 0.17 -0.01 0.00 0.00 -1.16 0.00 0.00 60.37 59.37 1qsh h HIS 92 Cb 0.16 -0.03 0.00 0.00 1.06 0.00 0.00 27.41 28.60 1qsh h HIS 92 CO 0.00 0.30 -0.04 0.00 0.86 0.00 0.00 177.93 179.05 1qsh h ASP 94 N -0.57 0.43 0.00 0.00 3.32 -0.89 -3.15 116.42 115.56 1qsh h ASP 94 Ca 0.00 -0.11 -0.07 0.00 0.02 0.00 0.00 57.03 56.87 1qsh h ASP 94 Cb 0.04 -0.12 -0.01 0.00 0.22 0.00 0.00 39.33 39.46 1qsh h ASP 94 CO 0.00 0.60 -1.28 0.29 -1.72 0.00 0.00 179.24 177.13 1qsh n LYS 95 N -4.21 1.62 0.06 3.56 4.76 -0.74 -4.75 118.16 118.46 1qsh n LYS 95 Ca 0.00 0.01 0.05 0.00 -2.87 0.00 0.00 58.31 55.50 1qsh n LYS 95 Cb 0.32 -1.10 -0.05 0.00 -1.84 0.00 0.00 35.03 32.36 1qsh n LYS 95 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 1qsh n LEU 96 N -2.42 0.84 -3.51 -0.35 4.77 -0.66 -4.98 117.00 110.69 1qsh n LEU 96 Ca -0.08 0.35 -0.23 0.00 -0.03 0.00 0.00 56.01 56.03 1qsh n LEU 96 Cb 0.61 0.02 0.08 0.00 -2.33 0.00 0.00 43.42 41.80 1qsh n LEU 96 CO 0.07 0.01 0.23 1.41 -1.33 0.00 0.00 177.39 177.77 1qsh n HIS 97 N -2.80 -2.75 -3.16 -1.77 8.25 -0.23 -4.97 115.22 107.80 1qsh n HIS 97 Ca -0.06 0.99 -0.40 0.00 -0.26 0.00 0.00 57.72 57.99 1qsh n HIS 97 Cb 0.72 -4.97 -0.07 0.00 1.12 0.00 0.00 29.99 26.79 1qsh n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1qsh s VAL 98 N -3.32 5.02 0.18 1.59 1.01 -0.66 -5.02 120.40 119.20 1qsh s VAL 98 Ca 0.50 1.04 -0.32 0.00 0.00 0.00 0.00 61.98 63.21 1qsh s VAL 98 Cb -0.22 -3.89 -0.11 0.00 0.00 0.00 0.00 36.38 32.15 1qsh s VAL 98 CO 0.71 0.06 1.73 -0.62 0.00 0.00 0.00 175.10 176.99 1qsh s ASP 99 N 1.46 6.42 0.48 3.32 3.68 -1.26 -4.79 116.67 125.98 1qsh s ASP 99 Ca 0.25 2.81 0.32 0.00 2.13 0.00 0.00 52.55 58.06 1qsh s ASP 99 Cb -0.16 -2.59 1.72 0.00 -1.45 0.00 0.00 42.92 40.45 1qsh s ASP 99 CO 0.09 -0.96 1.99 -0.65 0.13 0.00 0.00 175.17 175.77 1qsh h PRO 100 N 7.32 0.00 -0.65 4.34 0.11 -1.97 -0.96 132.00 140.18 1qsh h PRO 100 Ca -0.44 0.00 0.13 0.00 0.11 0.00 0.00 66.00 65.81 1qsh h PRO 100 Cb 1.21 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 32.28 1qsh h PRO 100 CO 0.95 0.00 0.44 1.49 -0.21 0.00 0.00 178.00 180.67 1qsh h GLU 101 N 0.00 0.31 -0.44 1.05 4.57 -1.99 -0.93 114.58 117.15 1qsh h GLU 101 Ca 0.00 -0.02 0.03 0.00 -1.18 0.00 0.00 59.36 58.19 1qsh h GLU 101 Cb 0.05 -0.07 -0.02 0.00 -0.16 0.00 0.00 28.75 28.55 1qsh h GLU 101 CO 0.00 0.20 0.29 -0.91 -1.18 0.00 0.00 179.01 177.41 1qsh h ASN 102 N 0.31 0.41 -0.53 1.04 2.35 -1.54 -1.36 115.58 116.28 1qsh h ASN 102 Ca 0.31 -0.01 -0.07 0.00 -0.55 0.00 0.00 56.30 55.99 1qsh h ASN 102 Cb 0.79 -0.10 -0.02 0.00 0.05 0.00 0.00 38.32 39.05 1qsh h ASN 102 CO -0.08 0.29 0.06 -0.26 -1.65 0.00 0.00 177.43 175.79 1qsh h PHE 103 N 0.48 0.95 -0.63 1.19 0.04 -1.35 -0.38 116.94 117.24 1qsh h PHE 103 Ca 0.18 -0.14 -0.06 0.00 2.80 0.00 0.00 57.97 60.74 1qsh h PHE 103 Cb 0.11 -0.26 -0.03 0.00 2.20 0.00 0.00 35.95 37.98 1qsh h PHE 103 CO -0.00 0.86 0.15 0.00 -0.60 0.00 0.00 178.31 178.72 1qsh h ARG 104 N 0.77 1.01 -0.23 1.51 3.08 -1.26 -1.72 114.38 117.53 1qsh h ARG 104 Ca 0.16 -0.25 -0.01 0.00 0.07 0.00 0.00 59.98 59.95 1qsh h ARG 104 Cb 0.44 -0.13 -0.01 0.00 0.08 0.00 0.00 29.97 30.35 1qsh h ARG 104 CO 0.02 0.92 0.09 -0.07 -1.07 0.00 0.00 179.97 179.85 1qsh h LEU 105 N 0.93 0.32 -1.16 3.04 3.38 -1.17 -1.93 115.31 118.73 1qsh h LEU 105 Ca 0.20 -0.17 -0.00 0.00 0.09 0.00 0.00 57.88 57.99 1qsh h LEU 105 Cb 0.36 -0.08 -0.04 0.00 0.09 0.00 0.00 40.66 40.99 1qsh h LEU 105 CO 0.00 0.41 0.49 0.25 0.09 0.00 0.00 178.44 179.68 1qsh h LEU 106 N 0.22 0.93 -0.70 1.67 5.85 -0.95 -1.27 115.31 121.06 1qsh h LEU 106 Ca 0.08 -0.05 -0.05 0.00 0.84 0.00 0.00 57.88 58.70 1qsh h LEU 106 Cb 0.19 -0.24 -0.03 0.00 0.37 0.00 0.00 40.66 40.95 1qsh h LEU 106 CO -0.01 0.71 0.23 1.23 -0.34 0.00 0.00 178.44 180.26 1qsh h GLY 107 N 1.10 1.17 1.43 3.75 0.00 -1.06 0.17 103.07 109.63 1qsh h GLY 107 Ca 0.29 -0.68 -0.15 0.00 0.00 0.00 0.00 47.33 46.78 1qsh h GLY 107 CO -0.06 0.64 -0.46 3.43 0.00 0.00 0.00 176.54 180.10 1qsh h ASN 108 N 1.03 0.66 -0.50 0.19 2.35 -1.02 -1.86 115.58 116.44 1qsh h ASN 108 Ca 0.23 -0.32 -0.11 0.00 -0.55 0.00 0.00 56.30 55.55 1qsh h ASN 108 Cb 0.29 -0.19 -0.02 0.00 0.05 0.00 0.00 38.32 38.46 1qsh h ASN 108 CO -0.01 1.02 -0.12 0.58 -1.65 0.00 0.00 177.43 177.26 1qsh h VAL 109 N 0.49 1.27 -0.72 2.81 2.07 -0.74 -2.51 116.25 118.92 1qsh h VAL 109 Ca 0.03 -1.26 0.07 0.00 0.82 0.00 0.00 66.70 66.36 1qsh h VAL 109 Cb 0.99 1.06 -0.06 0.00 -1.52 0.00 0.00 31.29 31.76 1qsh h VAL 109 CO 0.09 0.44 0.41 0.25 0.02 0.00 0.00 177.57 178.77 1qsh h LEU 110 N 0.81 0.60 -0.66 2.57 5.85 -0.49 0.74 115.31 124.73 1qsh h LEU 110 Ca 0.13 0.03 -0.01 0.00 0.84 0.00 0.00 57.88 58.87 1qsh h LEU 110 Cb 0.68 -0.09 -0.03 0.00 0.37 0.00 0.00 40.66 41.59 1qsh h LEU 110 CO 0.05 0.38 0.37 0.58 -0.34 0.00 0.00 178.44 179.48 1qsh h VAL 111 N 0.74 1.21 -0.52 1.05 2.07 -1.18 0.15 116.25 119.75 1qsh h VAL 111 Ca 0.33 -0.51 -0.11 0.00 0.82 0.00 0.00 66.70 67.23 1qsh h VAL 111 Cb 0.22 0.34 -0.02 0.00 -1.52 0.00 0.00 31.29 30.30 1qsh h VAL 111 CO -0.19 0.22 -0.11 0.00 0.02 0.00 0.00 177.57 177.51 1qsh h VAL 113 N 0.87 1.22 -0.90 0.00 2.07 -0.25 -0.67 116.25 118.59 1qsh h VAL 113 Ca 0.14 -0.73 -0.00 0.00 0.82 0.00 0.00 66.70 66.92 1qsh h VAL 113 Cb 0.66 0.94 -0.04 0.00 -1.52 0.00 0.00 31.29 31.32 1qsh h VAL 113 CO 0.05 0.26 0.55 -0.07 0.02 0.00 0.00 177.57 178.37 1qsh h LEU 114 N 0.50 1.08 -0.79 2.57 3.38 -0.51 0.68 115.31 122.23 1qsh h LEU 114 Ca 0.13 -0.06 -0.04 0.00 0.09 0.00 0.00 57.88 57.99 1qsh h LEU 114 Cb 0.27 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.72 1qsh h LEU 114 CO -0.00 0.82 0.33 0.00 0.09 0.00 0.00 178.44 179.68 1qsh h ALA 115 N 1.30 1.02 -0.40 1.53 0.00 -0.82 -0.16 119.26 121.73 1qsh h ALA 115 Ca 0.32 -0.19 -0.07 0.00 0.00 0.00 0.00 54.91 54.98 1qsh h ALA 115 Cb -0.06 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.41 1qsh h ALA 115 CO -0.06 0.63 -0.03 1.25 0.00 0.00 0.00 179.25 181.04 1qsh h HIS 116 N 1.13 0.80 -0.40 0.00 -0.00 -0.75 0.08 115.15 116.02 1qsh h HIS 116 Ca 0.26 -0.15 -0.06 0.00 -0.00 0.00 0.00 60.37 60.42 1qsh h HIS 116 Cb 0.20 -0.20 -0.01 0.00 -0.00 0.00 0.00 27.41 27.39 1qsh h HIS 116 CO 0.02 0.82 0.02 0.45 -0.00 0.00 0.00 177.93 179.24 1qsh h HIS 117 N 0.55 0.76 0.00 5.26 -0.00 -0.68 -3.33 115.15 117.71 1qsh h HIS 117 Ca 0.11 -0.13 0.00 0.00 -0.00 0.00 0.00 60.37 60.35 1qsh h HIS 117 Cb 0.52 -0.20 0.00 0.00 -0.00 0.00 0.00 27.41 27.73 1qsh h HIS 117 CO 0.04 0.77 -1.31 1.19 -0.00 0.00 0.00 177.93 178.62 1qsh n PHE 118 N -4.46 0.03 0.00 2.45 3.01 -0.09 -5.06 117.46 113.35 1qsh n PHE 118 Ca -0.01 0.01 0.00 0.00 1.01 0.00 0.00 57.45 58.46 1qsh n PHE 118 Cb 0.28 -0.21 0.00 0.00 -0.01 0.00 0.00 39.48 39.53 1qsh n PHE 118 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1qsh n GLY 119 N 1.41 3.52 0.30 1.37 0.00 0.01 -2.07 105.19 109.73 1qsh n GLY 119 Ca 0.01 -0.03 0.18 0.00 0.00 0.00 0.00 46.02 46.18 1qsh n GLY 119 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1qsh h LYS 120 N 0.00 0.00 0.00 1.61 2.10 -1.97 -0.18 116.57 118.13 1qsh h LYS 120 Ca 0.00 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.64 1qsh h LYS 120 Cb 0.00 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.33 1qsh h LYS 120 CO 0.00 0.03 -0.06 1.49 -2.00 0.00 0.00 179.45 178.91 1qsh h GLU 121 N 0.00 0.00 -3.44 0.07 4.81 -1.81 -3.25 114.58 110.96 1qsh h GLU 121 Ca -0.00 0.00 -0.75 0.00 -0.13 0.00 0.00 59.36 58.48 1qsh h GLU 121 Cb 0.20 0.00 -0.13 0.00 0.63 0.00 0.00 28.75 29.44 1qsh h GLU 121 CO 0.00 0.06 2.25 0.34 -0.73 0.00 0.00 179.01 180.93 1qsh n PHE 122 N -3.27 2.94 -1.14 0.92 7.35 -0.08 -4.94 117.46 119.25 1qsh n PHE 122 Ca -0.01 -2.82 -0.30 0.00 -0.76 0.00 0.00 57.45 53.57 1qsh n PHE 122 Cb 0.25 -2.02 0.15 0.00 0.35 0.00 0.00 39.48 38.21 1qsh n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1qsh s THR 123 N 0.59 2.52 0.23 -2.13 -4.23 -1.23 -4.72 115.64 106.68 1qsh s THR 123 Ca 0.43 0.17 -0.06 0.00 -1.18 0.00 0.00 61.69 61.05 1qsh s THR 123 Cb 0.11 -2.61 0.20 0.00 1.34 0.00 0.00 72.50 71.54 1qsh s THR 123 CO -0.02 -0.22 1.73 -0.65 -0.54 0.00 0.00 174.62 174.92 1qsh h PRO 124 N -1.67 0.42 -0.50 3.99 0.11 -1.93 -0.03 132.00 132.39 1qsh h PRO 124 Ca -0.51 -0.03 -0.09 0.00 0.11 0.00 0.00 66.00 65.49 1qsh h PRO 124 Cb 1.29 -0.10 -0.02 0.00 0.11 0.00 0.00 31.00 32.29 1qsh h PRO 124 CO 0.54 0.28 -0.05 -1.35 -0.21 0.00 0.00 178.00 177.21 1qsh h PRO 125 N 0.44 0.88 -0.65 1.05 0.11 -1.99 -0.76 132.00 131.07 1qsh h PRO 125 Ca 0.38 -0.28 -0.06 0.00 0.11 0.00 0.00 66.00 66.16 1qsh h PRO 125 Cb 0.56 -0.08 -0.03 0.00 0.11 0.00 0.00 31.00 31.56 1qsh h PRO 125 CO -0.38 0.91 0.17 0.28 -0.21 0.00 0.00 178.00 178.77 1qsh h VAL 126 N 0.80 1.25 0.27 3.15 2.07 -1.69 -1.93 116.25 120.18 1qsh h VAL 126 Ca 0.14 -0.91 -0.01 0.00 0.82 0.00 0.00 66.70 66.74 1qsh h VAL 126 Cb 0.55 0.61 -0.00 0.00 -1.52 0.00 0.00 31.29 30.92 1qsh h VAL 126 CO 0.03 0.35 -0.17 -0.61 0.02 0.00 0.00 177.57 177.19 1qsh h GLN 127 N 0.95 -0.41 -0.79 1.57 4.15 -0.77 -0.11 115.11 119.70 1qsh h GLN 127 Ca 0.21 0.03 0.15 0.00 0.77 0.00 0.00 58.65 59.80 1qsh h GLN 127 Cb 0.34 0.09 -0.10 0.00 0.21 0.00 0.00 27.48 28.03 1qsh h GLN 127 CO -0.00 -0.28 0.34 0.00 -1.93 0.00 0.00 178.83 176.96 1qsh h ALA 128 N 0.28 1.14 0.50 3.38 0.00 -0.89 0.27 119.26 123.94 1qsh h ALA 128 Ca -0.03 0.11 -0.02 0.00 0.00 0.00 0.00 54.91 54.97 1qsh h ALA 128 Cb 0.36 0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.22 1qsh h ALA 128 CO 0.03 -0.19 -0.24 0.00 0.00 0.00 0.00 179.25 178.84 1qsh h ALA 129 N 1.56 -0.67 -0.26 0.00 0.00 -1.10 -2.17 119.26 116.62 1qsh h ALA 129 Ca 0.44 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 55.20 1qsh h ALA 129 Cb 0.66 0.26 -0.01 0.00 0.00 0.00 0.00 17.79 18.70 1qsh h ALA 129 CO -0.40 -0.88 0.17 1.88 0.00 0.00 0.00 179.25 180.02 1qsh h TYR 130 N -0.67 0.33 -0.82 0.00 0.05 0.12 -2.41 116.97 113.55 1qsh h TYR 130 Ca -0.07 0.01 -0.03 0.00 0.05 0.00 0.00 58.73 58.69 1qsh h TYR 130 Cb 0.52 -0.11 -0.04 0.00 1.01 0.00 0.00 36.73 38.11 1qsh h TYR 130 CO -0.04 0.21 0.40 1.96 -1.05 0.00 0.00 178.16 179.63 1qsh h GLN 131 N 0.35 1.18 -0.64 4.88 1.08 -0.11 0.67 115.11 122.52 1qsh h GLN 131 Ca 0.10 -0.17 -0.09 0.00 -1.45 0.00 0.00 58.65 57.04 1qsh h GLN 131 Cb -0.04 -0.21 -0.02 0.00 -0.05 0.00 0.00 27.48 27.15 1qsh h GLN 131 CO -0.02 0.91 0.05 0.87 -0.95 0.00 0.00 178.83 179.69 1qsh h LYS 132 N 1.17 1.09 -0.32 1.46 1.57 -0.93 -1.32 116.57 119.27 1qsh h LYS 132 Ca 0.28 -0.32 -0.04 0.00 -1.87 0.00 0.00 60.65 58.71 1qsh h LYS 132 Cb 0.11 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 32.30 1qsh h LYS 132 CO -0.04 1.02 0.05 0.28 -0.57 0.00 0.00 179.45 180.20 1qsh h VAL 133 N 1.00 1.24 -0.20 0.50 2.07 -1.08 -0.22 116.25 119.56 1qsh h VAL 133 Ca 0.19 -0.82 -0.12 0.00 0.82 0.00 0.00 66.70 66.77 1qsh h VAL 133 Cb 0.50 1.15 -0.01 0.00 -1.52 0.00 0.00 31.29 31.41 1qsh h VAL 133 CO 0.02 0.27 -0.39 -0.37 0.02 0.00 0.00 177.57 177.12 1qsh h VAL 134 N 0.36 1.30 -0.43 2.57 -1.51 -0.70 -1.36 116.25 116.49 1qsh h VAL 134 Ca 0.10 -1.54 -0.07 0.00 -1.23 0.00 0.00 66.70 63.96 1qsh h VAL 134 Cb 0.35 1.58 -0.02 0.00 -2.13 0.00 0.00 31.29 31.08 1qsh h VAL 134 CO 0.01 0.48 -0.00 0.00 -1.23 0.00 0.00 177.57 176.82 1qsh h ALA 135 N 1.20 0.59 -0.73 5.19 0.00 -1.23 -1.65 119.26 122.62 1qsh h ALA 135 Ca 0.04 -0.27 0.02 0.00 0.00 0.00 0.00 54.91 54.70 1qsh h ALA 135 Cb 0.86 -0.16 -0.04 0.00 0.00 0.00 0.00 17.79 18.45 1qsh h ALA 135 CO 0.07 0.38 0.47 0.78 0.00 0.00 0.00 179.25 180.95 1qsh h GLY 136 N 0.61 1.05 0.96 0.00 0.00 -0.60 0.48 103.07 105.56 1qsh h GLY 136 Ca 0.12 -0.37 -0.11 0.00 0.00 0.00 0.00 47.33 46.97 1qsh h GLY 136 CO 0.02 0.34 -0.27 -2.08 0.00 0.00 0.00 176.54 174.55 1qsh h VAL 137 N 0.95 1.30 -0.79 4.60 2.07 -1.21 0.03 116.25 123.19 1qsh h VAL 137 Ca 0.28 -1.43 -0.02 0.00 0.82 0.00 0.00 66.70 66.35 1qsh h VAL 137 Cb -0.05 1.58 -0.04 0.00 -1.52 0.00 0.00 31.29 31.26 1qsh h VAL 137 CO -0.08 0.46 0.40 0.00 0.02 0.00 0.00 177.57 178.37 1qsh h ALA 138 N 0.71 1.02 -0.56 1.67 0.00 -1.10 0.14 119.26 121.13 1qsh h ALA 138 Ca 0.05 -0.14 -0.05 0.00 0.00 0.00 0.00 54.91 54.77 1qsh h ALA 138 Cb 0.83 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 18.28 1qsh h ALA 138 CO 0.07 0.57 0.15 -0.91 0.00 0.00 0.00 179.25 179.13 1qsh h ASN 139 N 1.12 0.84 -0.53 0.00 2.35 -0.76 -1.26 115.58 117.34 1qsh h ASN 139 Ca 0.28 -0.22 -0.07 0.00 -0.55 0.00 0.00 56.30 55.73 1qsh h ASN 139 Cb 0.08 -0.22 -0.02 0.00 0.05 0.00 0.00 38.32 38.21 1qsh h ASN 139 CO -0.04 0.84 0.04 0.00 -1.65 0.00 0.00 177.43 176.63 1qsh h ALA 140 N 1.03 0.71 0.00 -0.83 0.00 -0.21 -1.53 119.26 118.42 1qsh h ALA 140 Ca 0.18 -0.27 -0.05 0.00 0.00 0.00 0.00 54.91 54.77 1qsh h ALA 140 Cb 0.32 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 1qsh h ALA 140 CO -0.00 0.49 -0.24 -0.07 0.00 0.00 0.00 179.25 179.43 1qsh h LEU 141 N 0.78 0.00 0.00 0.00 3.38 -0.47 -3.02 115.31 115.97 1qsh h LEU 141 Ca 0.16 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.13 1qsh h LEU 141 Cb 0.47 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.22 1qsh h LEU 141 CO 0.02 0.24 -0.65 0.00 0.09 0.00 0.00 178.44 178.14 1qsh n ALA 142 N -2.36 3.62 -0.35 1.53 0.00 -0.50 -4.38 120.51 118.08 1qsh n ALA 142 Ca -0.02 -0.38 0.10 0.00 0.00 0.00 0.00 53.44 53.14 1qsh n ALA 142 Cb 0.33 -1.06 0.27 0.00 0.00 0.00 0.00 19.45 18.99 1qsh n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1qsh h HIS 143 N 0.00 1.05 -0.14 0.00 6.17 -1.16 -2.40 115.15 118.67 1qsh h HIS 143 Ca 0.00 0.03 0.00 0.00 0.71 0.00 0.00 60.37 61.11 1qsh h HIS 143 Cb 0.56 -0.32 0.00 0.00 2.52 0.00 0.00 27.41 30.17 1qsh h HIS 143 CO 0.00 0.31 0.00 1.63 0.71 0.00 0.00 177.93 180.58 1qsh n LYS 144 N -4.73 1.87 -1.94 5.26 4.76 -1.26 -4.93 118.16 117.18 1qsh n LYS 144 Ca 0.21 -1.29 -0.39 0.00 -2.87 0.00 0.00 58.31 53.97 1qsh n LYS 144 Cb 0.46 -1.44 0.02 0.00 -1.84 0.00 0.00 35.03 32.23 1qsh n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1qsh s TYR 145 N -1.84 2.56 0.00 2.13 2.02 -0.91 -4.77 117.35 116.55 1qsh s TYR 145 Ca 0.34 1.39 0.00 0.00 -0.37 0.00 0.00 57.07 58.43 1qsh s TYR 145 Cb 0.19 -3.72 0.00 0.00 -0.40 0.00 0.00 41.96 38.04 1qsh s TYR 145 CO 0.29 -2.45 0.00 -2.39 -1.57 0.00 0.00 175.55 169.43