#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 3.12 -0.02 6.34 2.46 -1.26 -4.60 115.29 121.33 1qsh s HIS 2 Ca 0.00 -0.31 0.04 0.00 0.47 0.00 0.00 55.06 55.27 1qsh s HIS 2 Cb 0.00 -3.15 -0.03 0.00 -0.13 0.00 0.00 32.58 29.27 1qsh s HIS 2 CO 0.00 -0.81 -0.14 -0.51 -2.47 0.00 0.00 174.74 170.81 1qsh s LEU 3 N 2.43 2.79 0.73 8.88 1.43 -1.26 -5.12 118.68 128.56 1qsh s LEU 3 Ca 0.16 -0.24 -0.11 0.00 -1.03 0.00 0.00 54.13 52.91 1qsh s LEU 3 Cb -0.17 -1.60 0.03 0.00 0.03 0.00 0.00 46.19 44.49 1qsh s LEU 3 CO 0.15 0.31 1.07 0.42 0.23 0.00 0.00 176.35 178.53 1qsh s THR 4 N -0.83 3.72 0.21 5.49 -4.23 -1.26 -4.77 115.64 113.97 1qsh s THR 4 Ca 0.13 0.56 -0.13 0.00 -1.18 0.00 0.00 61.69 61.07 1qsh s THR 4 Cb -0.11 -3.28 0.22 0.00 1.34 0.00 0.00 72.50 70.68 1qsh s THR 4 CO 0.03 -0.73 1.63 -0.65 -0.54 0.00 0.00 174.62 174.36 1qsh h PRO 5 N -0.85 0.03 -0.88 3.99 0.11 -2.00 -0.32 132.00 132.08 1qsh h PRO 5 Ca -0.45 -0.00 0.02 0.00 0.11 0.00 0.00 66.00 65.68 1qsh h PRO 5 Cb 1.23 -0.01 -0.05 0.00 0.11 0.00 0.00 31.00 32.28 1qsh h PRO 5 CO 0.57 0.02 0.58 1.05 -0.21 0.00 0.00 178.00 180.00 1qsh h GLU 6 N 0.03 1.11 -0.40 1.05 9.09 -1.99 -0.27 114.58 123.20 1qsh h GLU 6 Ca 0.31 -0.07 -0.15 0.00 0.05 0.00 0.00 59.36 59.51 1qsh h GLU 6 Cb 0.48 -0.25 -0.01 0.00 -1.65 0.00 0.00 28.75 27.33 1qsh h GLU 6 CO -0.62 0.74 -0.32 0.93 0.05 0.00 0.00 179.01 179.79 1qsh h GLU 7 N 1.15 0.93 -0.22 1.06 5.08 -1.61 -1.80 114.58 119.16 1qsh h GLU 7 Ca 0.34 -0.46 -0.01 0.00 -1.00 0.00 0.00 59.36 58.23 1qsh h GLU 7 Cb -0.06 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.18 1qsh h GLU 7 CO -0.10 1.12 0.10 -0.22 -1.00 0.00 0.00 179.01 178.91 1qsh h LYS 8 N 0.75 0.33 -0.75 2.33 3.64 -0.76 -0.53 116.57 121.57 1qsh h LYS 8 Ca 0.07 -0.05 0.07 0.00 -1.27 0.00 0.00 60.65 59.47 1qsh h LYS 8 Cb 0.91 -0.06 -0.06 0.00 -0.41 0.00 0.00 32.23 32.61 1qsh h LYS 8 CO 0.08 0.35 0.44 1.03 -2.27 0.00 0.00 179.45 179.09 1qsh h SER 9 N 0.23 0.66 -0.12 4.20 0.87 -1.01 -0.65 113.55 117.73 1qsh h SER 9 Ca 0.08 0.03 -0.01 0.00 -1.23 0.00 0.00 61.79 60.66 1qsh h SER 9 Cb 0.14 -0.10 -0.01 0.00 -0.44 0.00 0.00 62.40 61.99 1qsh h SER 9 CO -0.01 0.42 0.06 0.00 -0.53 0.00 0.00 176.83 176.77 1qsh h ALA 10 N 1.38 0.16 -0.07 6.23 0.00 -0.93 -1.50 119.26 124.53 1qsh h ALA 10 Ca 0.34 -0.08 -0.00 0.00 0.00 0.00 0.00 54.91 55.17 1qsh h ALA 10 Cb 0.21 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 17.95 1qsh h ALA 10 CO -0.19 -0.27 0.04 0.28 0.00 0.00 0.00 179.25 179.11 1qsh h VAL 11 N 0.06 1.08 -0.22 0.00 2.07 -0.81 -2.59 116.25 115.85 1qsh h VAL 11 Ca 0.04 -0.24 -0.02 0.00 0.82 0.00 0.00 66.70 67.31 1qsh h VAL 11 Cb 0.13 1.11 -0.01 0.00 -1.52 0.00 0.00 31.29 31.01 1qsh h VAL 11 CO -0.00 0.07 0.08 0.74 0.02 0.00 0.00 177.57 178.47 1qsh h THR 12 N 0.02 1.18 -0.17 2.57 2.02 -1.09 -1.74 112.91 115.70 1qsh h THR 12 Ca 0.03 -0.57 0.03 0.00 0.77 0.00 0.00 66.41 66.66 1qsh h THR 12 Cb 0.08 1.14 -0.03 0.00 -1.74 0.00 0.00 68.15 67.61 1qsh h THR 12 CO -0.00 0.18 -0.01 0.00 0.37 0.00 0.00 175.52 176.06 1qsh h ALA 13 N 0.91 0.14 -0.63 6.16 0.00 -1.28 -2.14 119.26 122.42 1qsh h ALA 13 Ca 0.07 0.05 -0.03 0.00 0.00 0.00 0.00 54.91 55.00 1qsh h ALA 13 Cb 0.22 0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.07 1qsh h ALA 13 CO -0.00 -0.45 0.26 1.25 0.00 0.00 0.00 179.25 180.31 1qsh h LEU 14 N 0.04 0.86 -2.04 0.00 5.85 -1.45 -2.79 115.31 115.79 1qsh h LEU 14 Ca 0.08 -0.16 -0.00 0.00 0.84 0.00 0.00 57.88 58.63 1qsh h LEU 14 Cb 0.10 -0.22 -0.00 0.00 0.37 0.00 0.00 40.66 40.91 1qsh h LEU 14 CO -0.15 0.79 -0.02 -0.25 -0.34 0.00 0.00 178.44 178.47 1qsh h TRP 15 N 0.88 0.00 0.00 1.25 2.91 -0.70 -2.16 115.95 118.14 1qsh h TRP 15 Ca 0.21 0.00 -0.00 0.00 1.13 0.00 0.00 58.89 60.23 1qsh h TRP 15 Cb 0.19 0.00 -0.00 0.00 -0.51 0.00 0.00 29.16 28.84 1qsh h TRP 15 CO 0.01 0.02 -0.02 0.78 -1.03 0.00 0.00 178.44 178.20 1qsh h GLY 16 N 0.08 0.00 0.15 2.65 0.00 -1.12 -1.75 103.07 103.08 1qsh h GLY 16 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1qsh h GLY 16 CO 0.00 0.00 -0.40 0.28 0.00 0.00 0.00 176.54 176.42 1qsh n LYS 17 N -4.08 0.68 -2.86 4.80 5.02 -0.81 -4.94 118.16 115.96 1qsh n LYS 17 Ca -0.03 -0.45 -0.41 0.00 -2.02 0.00 0.00 58.31 55.41 1qsh n LYS 17 Cb 0.11 -1.49 -0.04 0.00 -0.02 0.00 0.00 35.03 33.58 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 -2.63 4.72 -0.68 -0.18 1.01 -0.66 -5.00 120.40 116.98 1qsh s VAL 18 Ca 0.19 1.82 -0.19 0.00 0.00 0.00 0.00 61.98 63.80 1qsh s VAL 18 Cb 0.18 -4.21 0.11 0.00 0.00 0.00 0.00 36.38 32.47 1qsh s VAL 18 CO 0.59 0.30 0.82 0.21 0.00 0.00 0.00 175.10 177.03 1qsh s ASN 19 N 0.24 6.30 0.27 3.32 3.84 -1.26 -4.93 114.94 122.72 1qsh s ASN 19 Ca 0.43 -1.57 -0.01 0.00 0.21 0.00 0.00 52.86 51.92 1qsh s ASN 19 Cb -0.21 -2.33 0.49 0.00 -0.55 0.00 0.00 41.25 38.65 1qsh s ASN 19 CO 0.25 -1.12 1.84 0.58 -2.79 0.00 0.00 177.10 175.86 1qsh h VAL 20 N 5.82 0.95 0.59 -5.21 2.07 -1.95 0.48 116.25 119.00 1qsh h VAL 20 Ca -0.18 -0.34 -0.02 0.00 0.82 0.00 0.00 66.70 66.98 1qsh h VAL 20 Cb 1.07 -0.12 -0.01 0.00 -1.52 0.00 0.00 31.29 30.71 1qsh h VAL 20 CO 1.09 0.18 -0.43 0.44 0.02 0.00 0.00 177.57 178.86 1qsh h ASP 21 N 0.98 -1.13 -0.23 0.57 3.32 -1.91 0.90 116.42 118.91 1qsh h ASP 21 Ca 0.46 0.08 -0.01 0.00 0.02 0.00 0.00 57.03 57.57 1qsh h ASP 21 Cb 0.40 0.35 -0.01 0.00 0.22 0.00 0.00 39.33 40.29 1qsh h ASP 21 CO -0.24 -0.64 0.09 -0.33 -1.72 0.00 0.00 179.24 176.39 1qsh h GLU 22 N -0.99 0.35 -0.68 3.56 3.07 -1.85 -1.35 114.58 116.68 1qsh h GLU 22 Ca -0.07 -0.07 -0.06 0.00 -0.50 0.00 0.00 59.36 58.67 1qsh h GLU 22 Cb 0.83 -0.05 -0.03 0.00 -0.84 0.00 0.00 28.75 28.66 1qsh h GLU 22 CO 0.03 0.41 0.21 0.28 -1.40 0.00 0.00 179.01 178.53 1qsh h VAL 23 N 0.21 1.25 -0.02 3.13 2.07 -0.92 -2.50 116.25 119.48 1qsh h VAL 23 Ca 0.08 -0.88 0.01 0.00 0.82 0.00 0.00 66.70 66.72 1qsh h VAL 23 Cb 0.19 0.53 -0.01 0.00 -1.52 0.00 0.00 31.29 30.49 1qsh h VAL 23 CO -0.01 0.34 -0.03 1.23 0.02 0.00 0.00 177.57 179.13 1qsh h GLY 24 N 1.00 -0.01 0.74 2.17 0.00 -0.73 0.65 103.07 106.89 1qsh h GLY 24 Ca 0.22 0.04 0.05 0.00 0.00 0.00 0.00 47.33 47.64 1qsh h GLY 24 CO -0.01 -0.04 0.43 -1.33 0.00 0.00 0.00 176.54 175.60 1qsh h GLY 25 N -0.05 1.06 0.72 4.60 0.00 -1.11 -1.49 103.07 106.81 1qsh h GLY 25 Ca 0.02 -0.31 -0.00 0.00 0.00 0.00 0.00 47.33 47.04 1qsh h GLY 25 CO -0.04 0.22 0.00 0.83 0.00 0.00 0.00 176.54 177.54 1qsh h GLU 26 N 0.80 0.05 -0.27 4.80 4.39 -1.21 -0.82 114.58 122.33 1qsh h GLU 26 Ca 0.31 -0.02 -0.01 0.00 0.34 0.00 0.00 59.36 59.99 1qsh h GLU 26 Cb 0.14 -0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.77 1qsh h GLU 26 CO -0.16 0.33 0.13 0.00 -1.16 0.00 0.00 179.01 178.15 1qsh h ALA 27 N 0.72 0.34 -0.64 3.43 0.00 -0.66 -0.80 119.26 121.65 1qsh h ALA 27 Ca 0.01 -0.09 -0.04 0.00 0.00 0.00 0.00 54.91 54.79 1qsh h ALA 27 Cb 0.31 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 17.97 1qsh h ALA 27 CO 0.00 -0.10 0.26 1.25 0.00 0.00 0.00 179.25 180.67 1qsh h LEU 28 N 0.30 0.88 -0.18 0.00 5.85 -1.26 -1.12 115.31 119.78 1qsh h LEU 28 Ca 0.09 -0.17 0.01 0.00 0.84 0.00 0.00 57.88 58.65 1qsh h LEU 28 Cb 0.11 -0.23 -0.01 0.00 0.37 0.00 0.00 40.66 40.90 1qsh h LEU 28 CO -0.01 0.81 0.10 1.23 -0.34 0.00 0.00 178.44 180.23 1qsh h GLY 29 N 0.90 0.24 1.35 3.75 0.00 -1.02 -2.18 103.07 106.12 1qsh h GLY 29 Ca 0.22 -0.08 -0.10 0.00 0.00 0.00 0.00 47.33 47.37 1qsh h GLY 29 CO -0.02 0.07 -0.17 3.21 0.00 0.00 0.00 176.54 179.63 1qsh h ARG 30 N 0.21 0.76 -0.38 4.80 3.08 -1.05 -1.74 114.38 120.06 1qsh h ARG 30 Ca 0.07 -0.28 0.05 0.00 0.07 0.00 0.00 59.98 59.89 1qsh h ARG 30 Cb -0.00 -0.05 -0.04 0.00 0.08 0.00 0.00 29.97 29.95 1qsh h ARG 30 CO -0.04 0.88 0.11 1.25 -1.07 0.00 0.00 179.97 181.10 1qsh h LEU 31 N 0.67 0.09 -1.54 3.04 5.85 -0.80 0.26 115.31 122.88 1qsh h LEU 31 Ca 0.10 0.05 -0.05 0.00 0.84 0.00 0.00 57.88 58.83 1qsh h LEU 31 Cb 0.66 0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.73 1qsh h LEU 31 CO 0.05 0.09 -0.22 -0.07 -0.34 0.00 0.00 178.44 177.94 1qsh h LEU 32 N 0.25 0.00 0.00 2.25 3.38 -1.07 -1.47 115.31 118.65 1qsh h LEU 32 Ca 0.18 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 58.10 1qsh h LEU 32 Cb 0.17 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.92 1qsh h LEU 32 CO -0.20 0.22 -0.26 0.58 0.09 0.00 0.00 178.44 178.87 1qsh h VAL 33 N 0.00 1.41 -0.43 1.22 2.07 -0.55 -3.28 116.25 116.68 1qsh h VAL 33 Ca -0.00 -2.15 -0.13 0.00 0.82 0.00 0.00 66.70 65.24 1qsh h VAL 33 Cb 0.52 2.76 -0.01 0.00 -1.52 0.00 0.00 31.29 33.03 1qsh h VAL 33 CO 0.03 0.48 -0.24 0.58 0.02 0.00 0.00 177.57 178.44 1qsh h VAL 34 N -1.00 1.27 -2.60 2.57 2.07 -0.53 -3.35 116.25 114.68 1qsh h VAL 34 Ca -0.07 -1.38 -0.61 0.00 0.82 0.00 0.00 66.70 65.46 1qsh h VAL 34 Cb 0.95 1.19 -0.42 0.00 -1.52 0.00 0.00 31.29 31.50 1qsh h VAL 34 CO -0.04 0.47 -0.64 -1.22 0.02 0.00 0.00 177.57 176.16 1qsh n TYR 35 N -4.10 2.91 0.25 1.57 4.01 -0.56 -4.98 117.16 116.25 1qsh n TYR 35 Ca -0.00 -4.13 0.18 0.00 -0.16 0.00 0.00 57.90 53.78 1qsh n TYR 35 Cb 0.46 -0.52 0.84 0.00 -0.31 0.00 0.00 39.34 39.81 1qsh n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1qsh h PRO 36 N 4.81 0.00 0.00 -0.72 0.13 -1.71 -1.51 132.00 133.00 1qsh h PRO 36 Ca 0.17 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.30 1qsh h PRO 36 Cb 0.73 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.86 1qsh h PRO 36 CO 0.73 0.00 0.00 0.11 -0.23 0.00 0.00 178.00 178.61 1qsh h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.91 -2.03 115.95 113.66 1qsh h TRP 37 Ca 0.07 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.05 1qsh h TRP 37 Cb 0.68 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.92 1qsh h TRP 37 CO 0.00 0.00 0.00 1.79 0.09 0.00 0.00 178.44 180.32 1qsh h THR 38 N 0.00 0.00 0.00 0.12 1.35 -1.59 -2.51 112.91 110.28 1qsh h THR 38 Ca 0.00 -0.19 0.00 0.00 -0.55 0.00 0.00 66.41 65.67 1qsh h THR 38 Cb 0.35 0.89 0.00 0.00 -1.73 0.00 0.00 68.15 67.66 1qsh h THR 38 CO 0.00 0.00 0.00 1.56 -0.25 0.00 0.00 175.52 176.83 1qsh h GLN 39 N 0.00 0.00 -0.10 4.72 4.20 -1.57 -2.98 115.11 119.39 1qsh h GLN 39 Ca 0.00 0.00 0.03 0.00 0.06 0.00 0.00 58.65 58.74 1qsh h GLN 39 Cb 0.28 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.05 1qsh h GLN 39 CO 0.00 0.00 0.15 0.07 -0.67 0.00 0.00 178.83 178.38 1qsh h ARG 40 N 0.00 0.00 -0.01 1.46 0.11 -1.67 -1.38 114.38 112.88 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 0.19 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.27 1qsh h ARG 40 CO 0.00 0.00 -0.11 1.19 0.10 0.00 0.00 179.97 181.15 1qsh n PHE 41 N -3.58 0.00 -2.36 4.08 3.01 -1.13 -4.39 117.46 113.09 1qsh n PHE 41 Ca -0.00 0.00 -0.14 0.00 1.01 0.00 0.00 57.45 58.31 1qsh n PHE 41 Cb 0.24 -0.08 0.03 0.00 -0.01 0.00 0.00 39.48 39.67 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 -0.43 2.15 0.27 1.38 3.01 -0.52 -4.86 117.46 118.45 1qsh n PHE 42 Ca 0.16 -2.21 0.10 0.00 1.01 0.00 0.00 57.45 56.51 1qsh n PHE 42 Cb 0.32 -0.29 0.70 0.00 -0.01 0.00 0.00 39.48 40.20 1qsh n PHE 42 CO 0.00 0.00 0.00 0.93 1.01 0.00 0.00 176.76 178.70 1qsh h GLU 43 N 2.36 0.00 -0.19 -1.08 4.39 -1.77 -2.09 114.58 116.20 1qsh h GLU 43 Ca 0.16 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.86 1qsh h GLU 43 Cb 1.42 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 30.07 1qsh h GLU 43 CO 0.53 0.04 0.00 -1.13 -1.16 0.00 0.00 179.01 177.29 1qsh n SER 44 N -4.24 1.85 0.00 1.42 3.41 -1.26 -4.15 113.62 110.65 1qsh n SER 44 Ca -0.03 -1.75 0.14 0.00 -0.26 0.00 0.00 58.87 56.97 1qsh n SER 44 Cb 0.12 -0.12 0.70 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 0.45 0.00 -0.81 7.33 0.99 -0.79 -5.02 117.46 119.61 1qsh n PHE 45 Ca 0.16 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.61 1qsh n PHE 45 Cb 0.36 -0.31 0.00 0.00 -1.00 0.00 0.00 39.48 38.52 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 1.15 0.18 3.64 1.37 0.00 -1.26 -4.67 105.19 105.61 1qsh n GLY 46 Ca 0.13 -1.63 -0.43 0.00 0.00 0.00 0.00 46.02 44.09 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 6.71 -0.08 1.61 3.68 -1.26 -4.86 116.67 118.47 1qsh s ASP 47 Ca 0.00 1.52 0.14 0.00 2.13 0.00 0.00 52.55 56.34 1qsh s ASP 47 Cb 0.00 -2.54 0.28 0.00 -1.45 0.00 0.00 42.92 39.22 1qsh s ASP 47 CO 0.00 -1.00 1.13 0.18 0.13 0.00 0.00 175.17 175.62 1qsh n LEU 48 N 7.41 1.41 -0.15 -1.34 4.77 -1.26 -4.17 117.00 123.66 1qsh n LEU 48 Ca 0.15 -2.40 -0.10 0.00 -0.03 0.00 0.00 56.01 53.63 1qsh n LEU 48 Cb 0.45 -0.21 0.02 0.00 -2.33 0.00 0.00 43.42 41.35 1qsh n LEU 48 CO 0.61 0.69 0.69 0.77 -1.33 0.00 0.00 177.39 178.82 1qsh h SER 49 N 0.52 0.99 -3.80 -1.43 4.64 -1.93 -3.45 113.55 109.10 1qsh h SER 49 Ca -0.07 -0.36 -0.37 0.00 -0.47 0.00 0.00 61.79 60.52 1qsh h SER 49 Cb 1.37 -0.27 -0.15 0.00 -0.31 0.00 0.00 62.40 63.04 1qsh h SER 49 CO 0.03 1.15 -0.72 0.42 -0.87 0.00 0.00 176.83 176.84 1qsh s THR 50 N -4.70 1.32 0.28 2.95 -4.23 -1.26 -5.04 115.64 104.96 1qsh s THR 50 Ca -0.11 -2.05 0.03 0.00 -1.18 0.00 0.00 61.69 58.38 1qsh s THR 50 Cb 0.13 -1.85 0.28 0.00 1.34 0.00 0.00 72.50 72.40 1qsh s THR 50 CO 0.86 -0.67 1.79 -0.65 -0.54 0.00 0.00 174.62 175.41 1qsh h PRO 51 N 2.83 0.75 -0.53 3.99 0.11 -1.98 -0.38 132.00 136.79 1qsh h PRO 51 Ca -0.37 -0.05 -0.09 0.00 0.11 0.00 0.00 66.00 65.60 1qsh h PRO 51 Cb 1.20 -0.17 -0.02 0.00 0.11 0.00 0.00 31.00 32.12 1qsh h PRO 51 CO 0.61 0.50 -0.05 -0.44 -0.21 0.00 0.00 178.00 178.42 1qsh h ASP 52 N 0.78 0.91 -0.39 -2.05 3.32 -1.99 -0.64 116.42 116.36 1qsh h ASP 52 Ca 0.52 -0.26 -0.07 0.00 0.02 0.00 0.00 57.03 57.24 1qsh h ASP 52 Cb 0.72 -0.25 -0.01 0.00 0.22 0.00 0.00 39.33 40.01 1qsh h ASP 52 CO -0.35 1.00 -0.04 0.00 -1.72 0.00 0.00 179.24 178.13 1qsh h ALA 53 N 1.09 0.53 0.36 3.45 0.00 -1.45 -1.72 119.26 121.52 1qsh h ALA 53 Ca 0.15 -0.28 -0.02 0.00 0.00 0.00 0.00 54.91 54.76 1qsh h ALA 53 Cb 0.57 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.22 1qsh h ALA 53 CO 0.03 0.35 -0.17 0.28 0.00 0.00 0.00 179.25 179.74 1qsh h VAL 54 N 0.53 0.66 -0.72 0.00 2.07 -0.93 -0.92 116.25 116.95 1qsh h VAL 54 Ca 0.11 -0.14 -0.01 0.00 0.82 0.00 0.00 66.70 67.48 1qsh h VAL 54 Cb 0.54 0.73 -0.03 0.00 -1.52 0.00 0.00 31.29 31.01 1qsh h VAL 54 CO 0.03 0.03 0.43 0.24 0.02 0.00 0.00 177.57 178.31 1qsh h MET 55 N -0.56 0.97 -0.01 1.57 2.07 -1.12 -2.53 114.93 115.31 1qsh h MET 55 Ca -0.05 -0.09 0.00 0.00 -2.07 0.00 0.00 59.70 57.49 1qsh h MET 55 Cb 0.42 -0.20 0.00 0.00 -1.87 0.00 0.00 31.60 29.94 1qsh h MET 55 CO 0.08 0.68 -0.07 0.41 1.07 0.00 0.00 176.91 179.09 1qsh n GLY 56 N -1.30 -0.26 3.67 8.32 0.00 -0.65 -4.85 105.19 110.12 1qsh n GLY 56 Ca 0.07 -0.41 -0.42 0.00 0.00 0.00 0.00 46.02 45.26 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 -2.14 6.74 0.36 1.61 3.84 -0.36 -4.91 114.94 120.08 1qsh s ASN 57 Ca 0.35 2.16 0.07 0.00 0.21 0.00 0.00 52.86 55.65 1qsh s ASN 57 Cb 0.21 -2.54 0.68 0.00 -0.55 0.00 0.00 41.25 39.04 1qsh s ASN 57 CO 0.39 -0.86 1.89 1.55 -2.79 0.00 0.00 177.10 177.28 1qsh h PRO 58 N 8.86 0.39 0.00 0.43 0.13 -1.89 -1.84 132.00 138.07 1qsh h PRO 58 Ca -0.37 -0.09 -0.12 0.00 -0.87 0.00 0.00 66.00 64.54 1qsh h PRO 58 Cb 1.17 -0.05 -0.02 0.00 0.13 0.00 0.00 31.00 32.23 1qsh h PRO 58 CO 0.94 0.48 -0.59 0.87 -0.23 0.00 0.00 178.00 179.47 1qsh h LYS 59 N 0.37 0.00 -0.15 0.86 1.57 -1.91 -1.07 116.57 116.24 1qsh h LYS 59 Ca 0.08 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.82 1qsh h LYS 59 Cb 0.37 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.67 1qsh h LYS 59 CO 0.02 0.59 -0.03 0.28 -0.57 0.00 0.00 179.45 179.73 1qsh h VAL 60 N 0.00 1.29 -0.75 0.50 2.07 -1.77 -1.55 116.25 116.04 1qsh h VAL 60 Ca -0.01 -0.98 0.00 0.00 0.82 0.00 0.00 66.70 66.53 1qsh h VAL 60 Cb 1.11 1.64 -0.04 0.00 -1.52 0.00 0.00 31.29 32.48 1qsh h VAL 60 CO 0.08 0.29 0.48 0.11 0.02 0.00 0.00 177.57 178.54 1qsh h LYS 61 N -0.02 1.01 -0.25 1.57 1.57 -1.27 0.25 116.57 119.43 1qsh h LYS 61 Ca 0.04 -0.08 -0.00 0.00 -1.87 0.00 0.00 60.65 58.74 1qsh h LYS 61 Cb 0.46 -0.22 -0.01 0.00 0.08 0.00 0.00 32.23 32.54 1qsh h LYS 61 CO 0.01 0.69 0.15 0.00 -0.57 0.00 0.00 179.45 179.73 1qsh h ALA 62 N 1.26 0.32 -0.51 3.86 0.00 -1.12 -2.03 119.26 121.04 1qsh h ALA 62 Ca 0.27 -0.05 -0.08 0.00 0.00 0.00 0.00 54.91 55.05 1qsh h ALA 62 Cb -0.08 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.60 1qsh h ALA 62 CO -0.05 -0.17 0.00 1.25 0.00 0.00 0.00 179.25 180.28 1qsh h HIS 63 N 0.31 0.97 -0.90 0.00 -0.00 -1.01 -2.48 115.15 112.05 1qsh h HIS 63 Ca 0.09 -0.17 0.08 0.00 -0.00 0.00 0.00 60.37 60.37 1qsh h HIS 63 Cb 0.03 -0.25 -0.06 0.00 -0.00 0.00 0.00 27.41 27.12 1qsh h HIS 63 CO -0.04 0.91 0.58 0.78 -0.00 0.00 0.00 177.93 180.16 1qsh h GLY 64 N 0.76 1.31 0.94 5.26 0.00 -0.33 -0.13 103.07 110.89 1qsh h GLY 64 Ca 0.14 -0.39 -0.04 0.00 0.00 0.00 0.00 47.33 47.04 1qsh h GLY 64 CO 0.03 0.26 0.11 1.70 0.00 0.00 0.00 176.54 178.63 1qsh h LYS 65 N 0.97 0.66 -0.36 4.80 3.64 -1.08 -1.78 116.57 123.42 1qsh h LYS 65 Ca 0.40 -0.16 -0.00 0.00 -1.27 0.00 0.00 60.65 59.62 1qsh h LYS 65 Cb 0.29 -0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 32.01 1qsh h LYS 65 CO -0.16 0.67 0.21 -0.22 -2.27 0.00 0.00 179.45 177.68 1qsh h LYS 66 N 0.54 0.49 -0.08 1.90 3.64 -0.98 -0.24 116.57 121.84 1qsh h LYS 66 Ca 0.13 -0.05 -0.02 0.00 -1.27 0.00 0.00 60.65 59.45 1qsh h LYS 66 Cb 0.30 -0.10 -0.00 0.00 -0.41 0.00 0.00 32.23 32.02 1qsh h LYS 66 CO 0.00 0.38 -0.01 0.28 -2.27 0.00 0.00 179.45 177.83 1qsh h VAL 67 N 0.46 1.28 0.00 2.00 2.07 -0.91 -2.48 116.25 118.67 1qsh h VAL 67 Ca 0.13 -0.87 -0.04 0.00 0.82 0.00 0.00 66.70 66.74 1qsh h VAL 67 Cb 0.02 1.70 -0.01 0.00 -1.52 0.00 0.00 31.29 31.48 1qsh h VAL 67 CO -0.02 0.24 -0.17 0.25 0.02 0.00 0.00 177.57 177.89 1qsh h LEU 68 N -0.16 0.00 -0.30 2.57 5.85 -1.33 -0.72 115.31 121.22 1qsh h LEU 68 Ca 0.02 0.00 -0.07 0.00 0.84 0.00 0.00 57.88 58.67 1qsh h LEU 68 Cb 0.39 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.41 1qsh h LEU 68 CO 0.01 0.17 -0.08 1.23 -0.34 0.00 0.00 178.44 179.43 1qsh h GLY 69 N 1.70 0.62 1.33 3.75 0.00 -0.85 -0.79 103.07 108.83 1qsh h GLY 69 Ca -0.00 -0.52 -0.14 0.00 0.00 0.00 0.00 47.33 46.67 1qsh h GLY 69 CO 0.02 0.47 -0.36 0.00 0.00 0.00 0.00 176.54 176.68 1qsh h ALA 70 N 0.78 0.76 -0.54 3.60 0.00 -0.92 -2.87 119.26 120.08 1qsh h ALA 70 Ca 0.07 -0.43 0.05 0.00 0.00 0.00 0.00 54.91 54.60 1qsh h ALA 70 Cb 0.56 -0.12 -0.05 0.00 0.00 0.00 0.00 17.79 18.18 1qsh h ALA 70 CO 0.03 0.65 0.28 0.35 0.00 0.00 0.00 179.25 180.56 1qsh h PHE 71 N 0.62 0.51 -0.82 0.00 3.57 -1.06 -2.54 116.94 117.22 1qsh h PHE 71 Ca 0.06 0.02 0.06 0.00 3.53 0.00 0.00 57.97 61.64 1qsh h PHE 71 Cb 0.89 -0.15 -0.06 0.00 2.79 0.00 0.00 35.95 39.42 1qsh h PHE 71 CO 0.05 0.25 0.50 0.77 -2.23 0.00 0.00 178.31 177.64 1qsh h SER 72 N 0.54 0.77 -0.44 0.41 0.02 -0.93 -1.63 113.55 112.29 1qsh h SER 72 Ca 0.24 0.02 -0.01 0.00 -0.84 0.00 0.00 61.79 61.20 1qsh h SER 72 Cb 0.14 -0.14 -0.02 0.00 0.14 0.00 0.00 62.40 62.52 1qsh h SER 72 CO -0.16 0.49 0.25 0.44 -1.14 0.00 0.00 176.83 176.71 1qsh h ASP 73 N 0.90 0.57 0.43 3.07 3.32 -1.28 -1.13 116.42 122.30 1qsh h ASP 73 Ca 0.36 -0.04 -0.06 0.00 0.02 0.00 0.00 57.03 57.32 1qsh h ASP 73 Cb 0.19 -0.14 -0.01 0.00 0.22 0.00 0.00 39.33 39.58 1qsh h ASP 73 CO -0.18 0.47 -0.26 1.23 -1.72 0.00 0.00 179.24 178.77 1qsh h GLY 74 N 0.73 0.00 2.00 2.75 0.00 -1.09 -1.77 103.07 105.69 1qsh h GLY 74 Ca 0.17 0.00 -0.05 0.00 0.00 0.00 0.00 47.33 47.45 1qsh h GLY 74 CO -0.03 0.00 -0.22 1.41 0.00 0.00 0.00 176.54 177.70 1qsh h LEU 75 N 0.00 0.00 -0.06 3.11 4.07 -1.00 -1.98 115.31 119.44 1qsh h LEU 75 Ca -0.00 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.96 1qsh h LEU 75 Cb 0.55 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.29 1qsh h LEU 75 CO 0.03 0.22 0.00 0.00 -1.08 0.00 0.00 178.44 177.62 1qsh n ALA 76 N -2.37 2.21 -2.60 1.53 0.00 -0.67 -3.87 120.51 114.74 1qsh n ALA 76 Ca -0.02 -0.04 -0.15 0.00 0.00 0.00 0.00 53.44 53.23 1qsh n ALA 76 Cb 0.31 -1.45 0.02 0.00 0.00 0.00 0.00 19.45 18.34 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 -1.96 1.91 0.28 0.00 8.25 -0.76 -4.89 115.22 118.05 1qsh n HIS 77 Ca 0.06 -2.86 0.18 0.00 -0.26 0.00 0.00 57.72 54.83 1qsh n HIS 77 Cb 0.37 -0.28 0.95 0.00 1.12 0.00 0.00 29.99 32.15 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 2.84 0.00 -0.15 2.41 3.38 -1.63 0.09 115.31 122.24 1qsh h LEU 78 Ca 0.03 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.00 1qsh h LEU 78 Cb 1.11 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.86 1qsh h LEU 78 CO 0.61 0.00 0.00 0.47 0.09 0.00 0.00 178.44 179.61 1qsh n ASP 79 N -3.57 0.45 -2.86 -0.43 10.43 -1.26 -1.08 116.55 118.23 1qsh n ASP 79 Ca -0.01 0.56 -0.12 0.00 2.57 0.00 0.00 54.79 57.79 1qsh n ASP 79 Cb 0.19 -0.68 0.03 0.00 1.84 0.00 0.00 41.12 42.51 1qsh n ASP 79 CO 0.00 0.00 0.00 -3.20 -1.07 0.00 0.00 177.20 172.93 1qsh n ASN 80 N -1.95 -1.89 -0.16 -2.24 2.85 0.01 -4.66 115.26 107.22 1qsh n ASN 80 Ca 0.05 -3.28 -0.10 0.00 -0.11 0.00 0.00 54.58 51.14 1qsh n ASN 80 Cb 0.33 1.21 -0.00 0.00 1.24 0.00 0.00 39.78 42.56 1qsh n ASN 80 CO 0.00 0.00 0.00 -0.07 -2.11 0.00 0.00 177.26 175.08 1qsh h LEU 81 N 3.65 0.78 -0.48 1.20 3.38 -1.73 -1.72 115.31 120.39 1qsh h LEU 81 Ca -0.08 -0.30 0.04 0.00 0.09 0.00 0.00 57.88 57.64 1qsh h LEU 81 Cb 1.02 -0.21 -0.04 0.00 0.09 0.00 0.00 40.66 41.51 1qsh h LEU 81 CO 0.32 0.89 0.23 0.11 0.09 0.00 0.00 178.44 180.07 1qsh h LYS 82 N 0.65 0.44 -0.31 1.13 1.57 -1.90 -0.67 116.57 117.47 1qsh h LYS 82 Ca 0.13 -0.03 -0.11 0.00 -1.87 0.00 0.00 60.65 58.78 1qsh h LYS 82 Cb 0.48 -0.10 -0.01 0.00 0.08 0.00 0.00 32.23 32.68 1qsh h LYS 82 CO 0.02 0.29 -0.25 0.78 -0.57 0.00 0.00 179.45 179.72 1qsh h GLY 83 N 0.45 0.66 0.96 3.86 0.00 -1.94 -0.98 103.07 106.07 1qsh h GLY 83 Ca 0.21 -0.56 -0.04 0.00 0.00 0.00 0.00 47.33 46.94 1qsh h GLY 83 CO -0.16 0.51 0.11 -0.84 0.00 0.00 0.00 176.54 176.16 1qsh h THR 84 N 0.54 1.23 -0.45 4.70 2.02 -0.76 -3.24 112.91 116.95 1qsh h THR 84 Ca 0.08 -0.82 0.00 0.00 0.77 0.00 0.00 66.41 66.44 1qsh h THR 84 Cb 0.71 0.91 0.00 0.00 -1.74 0.00 0.00 68.15 68.03 1qsh h THR 84 CO 0.05 0.29 0.00 0.49 0.37 0.00 0.00 175.52 176.72 1qsh n PHE 85 N -4.51 0.59 -0.01 3.16 3.01 -0.31 -4.63 117.46 114.76 1qsh n PHE 85 Ca 0.00 -0.29 -0.11 0.00 1.01 0.00 0.00 57.45 58.06 1qsh n PHE 85 Cb 0.21 0.00 -0.04 0.00 -0.01 0.00 0.00 39.48 39.64 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 4.41 -0.41 -0.34 4.37 0.00 -1.21 0.25 119.26 126.34 1qsh h ALA 86 Ca 0.00 0.02 0.05 0.00 0.00 0.00 0.00 54.91 54.98 1qsh h ALA 86 Cb 0.93 0.67 -0.04 0.00 0.00 0.00 0.00 17.79 19.34 1qsh h ALA 86 CO 0.00 -0.82 0.09 1.15 0.00 0.00 0.00 179.25 179.66 1qsh h THR 87 N -0.41 0.86 -0.09 0.00 2.02 -1.84 -1.48 112.91 111.98 1qsh h THR 87 Ca 0.10 -0.07 -0.08 0.00 0.77 0.00 0.00 66.41 67.13 1qsh h THR 87 Cb 0.57 0.63 -0.01 0.00 -1.74 0.00 0.00 68.15 67.59 1qsh h THR 87 CO -0.38 0.04 -0.31 -0.07 0.37 0.00 0.00 175.52 175.16 1qsh h LEU 88 N 0.21 0.16 -0.01 2.58 3.38 -1.74 -1.91 115.31 117.99 1qsh h LEU 88 Ca 0.16 -0.05 0.00 0.00 0.09 0.00 0.00 57.88 58.08 1qsh h LEU 88 Cb 0.16 -0.04 -0.00 0.00 0.09 0.00 0.00 40.66 40.87 1qsh h LEU 88 CO -0.19 0.48 0.00 -1.28 0.09 0.00 0.00 178.44 177.54 1qsh h SER 89 N 0.14 0.01 -0.94 -0.43 0.87 0.12 -0.12 113.55 113.20 1qsh h SER 89 Ca 0.02 -0.00 -0.00 0.00 -1.23 0.00 0.00 61.79 60.58 1qsh h SER 89 Cb 0.63 -0.00 -0.05 0.00 -0.44 0.00 0.00 62.40 62.54 1qsh h SER 89 CO 0.05 0.01 0.58 -0.08 -0.53 0.00 0.00 176.83 176.85 1qsh h GLU 90 N 0.01 1.27 -0.33 2.24 4.81 -1.15 -1.34 114.58 120.09 1qsh h GLU 90 Ca 0.00 -0.11 -0.02 0.00 -0.13 0.00 0.00 59.36 59.11 1qsh h GLU 90 Cb -0.00 -0.27 -0.01 0.00 0.63 0.00 0.00 28.75 29.09 1qsh h GLU 90 CO -0.00 0.88 0.13 1.25 -0.73 0.00 0.00 179.01 180.54 1qsh h LEU 91 N 1.29 0.44 -1.40 1.64 5.85 -0.81 -1.02 115.31 121.31 1qsh h LEU 91 Ca 0.34 -0.16 -0.06 0.00 0.84 0.00 0.00 57.88 58.84 1qsh h LEU 91 Cb -0.08 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 40.83 1qsh h LEU 91 CO -0.07 0.48 -0.20 0.45 -0.34 0.00 0.00 178.44 178.77 1qsh h HIS 92 N 0.38 0.16 0.04 1.25 3.86 -0.69 -1.36 115.15 118.79 1qsh h HIS 92 Ca 0.11 -0.02 -0.00 0.00 -1.16 0.00 0.00 60.37 59.30 1qsh h HIS 92 Cb 0.17 -0.04 0.00 0.00 1.06 0.00 0.00 27.41 28.60 1qsh h HIS 92 CO -0.01 0.35 -0.02 0.00 0.86 0.00 0.00 177.93 179.11 1qsh h ASP 94 N -0.67 0.98 0.00 0.00 3.32 -1.27 -3.07 116.42 115.71 1qsh h ASP 94 Ca -0.01 -0.24 -0.28 0.00 0.02 0.00 0.00 57.03 56.53 1qsh h ASP 94 Cb 0.04 -0.26 -0.05 0.00 0.22 0.00 0.00 39.33 39.28 1qsh h ASP 94 CO 0.01 0.96 -2.05 0.29 -1.72 0.00 0.00 179.24 176.73 1qsh n LYS 95 N -4.30 0.82 0.04 3.56 4.76 -0.59 -4.73 118.16 117.71 1qsh n LYS 95 Ca 0.04 0.07 0.11 0.00 -2.87 0.00 0.00 58.31 55.66 1qsh n LYS 95 Cb 0.25 -1.38 -0.06 0.00 -1.84 0.00 0.00 35.03 32.00 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 -2.89 0.47 -3.70 -0.35 4.77 -0.73 -4.99 117.00 109.58 1qsh n LEU 96 Ca -0.30 0.08 -0.23 0.00 -0.03 0.00 0.00 56.01 55.52 1qsh n LEU 96 Cb 0.89 -0.05 0.04 0.00 -2.33 0.00 0.00 43.42 41.98 1qsh n LEU 96 CO 0.23 -0.04 0.03 1.41 -1.33 0.00 0.00 177.39 177.69 1qsh n HIS 97 N -2.28 -2.13 -3.53 -1.77 8.25 -0.38 -4.96 115.22 108.42 1qsh n HIS 97 Ca -0.01 0.89 -0.37 0.00 -0.26 0.00 0.00 57.72 57.97 1qsh n HIS 97 Cb 0.52 -4.46 -0.08 0.00 1.12 0.00 0.00 29.99 27.08 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 -3.51 5.28 0.15 1.59 1.01 -0.35 -5.03 120.40 119.55 1qsh s VAL 98 Ca 0.21 0.44 -0.31 0.00 0.00 0.00 0.00 61.98 62.31 1qsh s VAL 98 Cb -0.10 -3.61 -0.11 0.00 0.00 0.00 0.00 36.38 32.56 1qsh s VAL 98 CO 0.80 0.30 1.75 -0.62 0.00 0.00 0.00 175.10 177.33 1qsh s ASP 99 N 1.03 6.44 0.46 3.32 3.68 -1.26 -4.75 116.67 125.58 1qsh s ASP 99 Ca 0.13 2.77 0.31 0.00 2.13 0.00 0.00 52.55 57.89 1qsh s ASP 99 Cb -0.14 -2.58 1.60 0.00 -1.45 0.00 0.00 42.92 40.35 1qsh s ASP 99 CO 0.06 -0.97 1.95 -0.65 0.13 0.00 0.00 175.17 175.69 1qsh h PRO 100 N 7.74 0.00 -0.19 4.34 0.11 -1.96 -1.58 132.00 140.46 1qsh h PRO 100 Ca -0.44 0.00 0.05 0.00 0.11 0.00 0.00 66.00 65.71 1qsh h PRO 100 Cb 1.21 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.31 1qsh h PRO 100 CO 0.95 0.00 0.13 1.49 -0.21 0.00 0.00 178.00 180.36 1qsh h GLU 101 N 0.00 0.04 -0.16 1.05 4.57 -1.98 0.15 114.58 118.26 1qsh h GLU 101 Ca 0.00 -0.00 -0.02 0.00 -1.18 0.00 0.00 59.36 58.16 1qsh h GLU 101 Cb 0.10 -0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 28.67 1qsh h GLU 101 CO 0.00 0.03 0.02 -0.91 -1.18 0.00 0.00 179.01 176.97 1qsh h ASN 102 N 0.04 0.20 -0.74 1.04 2.35 -1.66 -1.95 115.58 114.87 1qsh h ASN 102 Ca 0.09 -0.02 -0.04 0.00 -0.55 0.00 0.00 56.30 55.78 1qsh h ASN 102 Cb 0.29 -0.05 -0.03 0.00 0.05 0.00 0.00 38.32 38.58 1qsh h ASN 102 CO -0.01 0.23 0.30 -0.26 -1.65 0.00 0.00 177.43 176.04 1qsh h PHE 103 N 0.23 1.12 -0.51 1.19 0.04 -1.15 0.19 116.94 118.04 1qsh h PHE 103 Ca 0.06 -0.08 -0.06 0.00 2.80 0.00 0.00 57.97 60.68 1qsh h PHE 103 Cb 0.13 -0.34 -0.02 0.00 2.20 0.00 0.00 35.95 37.92 1qsh h PHE 103 CO 0.00 0.86 0.08 0.00 -0.60 0.00 0.00 178.31 178.65 1qsh h ARG 104 N 1.06 0.85 -0.18 1.51 3.08 -1.38 -1.50 114.38 117.82 1qsh h ARG 104 Ca 0.25 -0.23 -0.03 0.00 0.07 0.00 0.00 59.98 60.04 1qsh h ARG 104 Cb 0.21 -0.10 -0.01 0.00 0.08 0.00 0.00 29.97 30.15 1qsh h ARG 104 CO -0.02 0.84 -0.01 -0.07 -1.07 0.00 0.00 179.97 179.63 1qsh h LEU 105 N 0.73 0.33 -0.75 3.04 3.38 -1.12 -2.21 115.31 118.71 1qsh h LEU 105 Ca 0.16 -0.33 0.02 0.00 0.09 0.00 0.00 57.88 57.82 1qsh h LEU 105 Cb 0.40 -0.09 -0.04 0.00 0.09 0.00 0.00 40.66 41.02 1qsh h LEU 105 CO 0.01 0.58 0.48 0.25 0.09 0.00 0.00 178.44 179.85 1qsh h LEU 106 N 0.07 0.82 -0.27 1.67 5.85 -0.94 -1.23 115.31 121.29 1qsh h LEU 106 Ca 0.05 -0.01 0.06 0.00 0.84 0.00 0.00 57.88 58.82 1qsh h LEU 106 Cb 0.42 -0.19 -0.06 0.00 0.37 0.00 0.00 40.66 41.20 1qsh h LEU 106 CO 0.01 0.58 -0.09 1.23 -0.34 0.00 0.00 178.44 179.83 1qsh h GLY 107 N 0.97 0.16 1.07 3.75 0.00 -0.95 0.20 103.07 108.26 1qsh h GLY 107 Ca 0.29 0.12 -0.09 0.00 0.00 0.00 0.00 47.33 47.65 1qsh h GLY 107 CO -0.09 -0.12 0.06 3.43 0.00 0.00 0.00 176.54 179.82 1qsh h ASN 108 N -0.04 1.05 -0.63 0.19 2.35 -0.85 -2.30 115.58 115.36 1qsh h ASN 108 Ca 0.14 -0.28 -0.08 0.00 -0.55 0.00 0.00 56.30 55.53 1qsh h ASN 108 Cb 0.24 -0.28 -0.03 0.00 0.05 0.00 0.00 38.32 38.30 1qsh h ASN 108 CO -0.30 1.07 0.10 0.58 -1.65 0.00 0.00 177.43 177.24 1qsh h VAL 109 N 1.00 1.26 -0.56 2.81 2.07 -0.85 -2.29 116.25 119.68 1qsh h VAL 109 Ca 0.19 -1.02 0.03 0.00 0.82 0.00 0.00 66.70 66.72 1qsh h VAL 109 Cb 0.50 0.65 -0.04 0.00 -1.52 0.00 0.00 31.29 30.88 1qsh h VAL 109 CO 0.02 0.38 0.33 0.25 0.02 0.00 0.00 177.57 178.57 1qsh h LEU 110 N 1.00 0.52 -0.48 2.57 5.85 -0.40 0.14 115.31 124.50 1qsh h LEU 110 Ca 0.20 0.01 0.05 0.00 0.84 0.00 0.00 57.88 58.98 1qsh h LEU 110 Cb 0.43 -0.10 -0.04 0.00 0.37 0.00 0.00 40.66 41.32 1qsh h LEU 110 CO 0.01 0.36 0.22 0.58 -0.34 0.00 0.00 178.44 179.27 1qsh h VAL 111 N 0.64 0.93 -0.72 1.05 2.07 -1.09 -0.48 116.25 118.65 1qsh h VAL 111 Ca 0.23 -0.15 0.04 0.00 0.82 0.00 0.00 66.70 67.64 1qsh h VAL 111 Cb 0.06 0.45 -0.05 0.00 -1.52 0.00 0.00 31.29 30.24 1qsh h VAL 111 CO -0.12 0.08 0.45 0.00 0.02 0.00 0.00 177.57 178.00 1qsh h VAL 113 N 0.86 1.28 -0.65 0.00 2.07 0.03 -0.85 116.25 118.99 1qsh h VAL 113 Ca 0.30 -1.13 0.00 0.00 0.82 0.00 0.00 66.70 66.69 1qsh h VAL 113 Cb 0.05 1.32 -0.03 0.00 -1.52 0.00 0.00 31.29 31.11 1qsh h VAL 113 CO -0.12 0.37 0.42 -0.07 0.02 0.00 0.00 177.57 178.19 1qsh h LEU 114 N 0.43 0.76 -0.57 2.57 3.38 -0.96 0.14 115.31 121.06 1qsh h LEU 114 Ca 0.09 -0.03 -0.03 0.00 0.09 0.00 0.00 57.88 57.99 1qsh h LEU 114 Cb 0.58 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 41.11 1qsh h LEU 114 CO 0.03 0.57 0.24 0.00 0.09 0.00 0.00 178.44 179.37 1qsh h ALA 115 N 1.23 0.73 -0.43 1.53 0.00 -0.98 0.19 119.26 121.53 1qsh h ALA 115 Ca 0.24 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 55.00 1qsh h ALA 115 Cb -0.08 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.47 1qsh h ALA 115 CO -0.05 0.33 0.28 1.25 0.00 0.00 0.00 179.25 181.06 1qsh h HIS 116 N 0.77 0.54 -0.02 0.00 -0.00 -0.77 -0.08 115.15 115.59 1qsh h HIS 116 Ca 0.19 0.01 -0.17 0.00 -0.00 0.00 0.00 60.37 60.40 1qsh h HIS 116 Cb 0.17 -0.18 0.01 0.00 -0.00 0.00 0.00 27.41 27.41 1qsh h HIS 116 CO 0.00 0.35 -0.65 1.25 -0.00 0.00 0.00 177.93 178.88 1qsh h HIS 117 N 0.58 0.70 0.00 5.26 6.17 -0.50 -3.36 115.15 124.01 1qsh h HIS 117 Ca 0.16 -0.37 0.00 0.00 0.71 0.00 0.00 60.37 60.87 1qsh h HIS 117 Cb -0.06 -0.09 0.00 0.00 2.52 0.00 0.00 27.41 29.78 1qsh h HIS 117 CO -0.04 1.18 -0.93 1.19 0.71 0.00 0.00 177.93 180.04 1qsh n PHE 118 N -4.16 0.42 -2.66 5.26 3.01 0.63 -5.04 117.46 114.92 1qsh n PHE 118 Ca -0.10 0.12 0.00 0.00 1.01 0.00 0.00 57.45 58.48 1qsh n PHE 118 Cb 0.69 -0.56 0.00 0.00 -0.01 0.00 0.00 39.48 39.60 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 1.34 3.30 0.40 1.37 0.00 -0.04 -2.85 105.19 108.70 1qsh n GLY 119 Ca 0.02 -0.24 0.21 0.00 0.00 0.00 0.00 46.02 46.02 1qsh n GLY 119 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1qsh h LYS 120 N 0.00 0.00 0.00 1.61 3.11 -1.96 -1.16 116.57 118.17 1qsh h LYS 120 Ca 0.00 0.00 -0.04 0.00 -2.81 0.00 0.00 60.65 57.80 1qsh h LYS 120 Cb 0.00 0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 31.22 1qsh h LYS 120 CO 0.00 0.00 -0.18 1.49 -2.81 0.00 0.00 179.45 177.95 1qsh h GLU 121 N 0.00 0.00 -3.54 1.90 4.81 -1.93 -3.29 114.58 112.53 1qsh h GLU 121 Ca 0.23 0.00 -0.74 0.00 -0.13 0.00 0.00 59.36 58.72 1qsh h GLU 121 Cb 1.17 0.00 -0.12 0.00 0.63 0.00 0.00 28.75 30.43 1qsh h GLU 121 CO -0.00 0.18 2.33 0.34 -0.73 0.00 0.00 179.01 181.13 1qsh n PHE 122 N -3.54 3.02 -1.20 0.92 7.35 -0.44 -4.92 117.46 118.64 1qsh n PHE 122 Ca -0.01 -2.83 -0.30 0.00 -0.76 0.00 0.00 57.45 53.55 1qsh n PHE 122 Cb 0.33 -2.08 0.15 0.00 0.35 0.00 0.00 39.48 38.23 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 0.93 2.54 0.15 -2.13 -4.23 -1.24 -4.69 115.64 106.97 1qsh s THR 123 Ca 0.42 0.17 -0.19 0.00 -1.18 0.00 0.00 61.69 60.92 1qsh s THR 123 Cb 0.11 -2.66 0.05 0.00 1.34 0.00 0.00 72.50 71.34 1qsh s THR 123 CO -0.02 -0.23 1.66 -0.65 -0.54 0.00 0.00 174.62 174.84 1qsh h PRO 124 N -1.62 -0.08 -0.63 3.99 0.11 -1.93 0.22 132.00 132.06 1qsh h PRO 124 Ca -0.50 0.01 -0.01 0.00 0.11 0.00 0.00 66.00 65.61 1qsh h PRO 124 Cb 1.29 0.02 -0.03 0.00 0.11 0.00 0.00 31.00 32.39 1qsh h PRO 124 CO 0.55 -0.06 0.37 -1.35 -0.21 0.00 0.00 178.00 177.30 1qsh h PRO 125 N -0.09 0.85 -0.56 1.05 0.11 -1.99 -0.04 132.00 131.33 1qsh h PRO 125 Ca 0.16 -0.08 -0.08 0.00 0.11 0.00 0.00 66.00 66.11 1qsh h PRO 125 Cb 0.32 -0.18 -0.02 0.00 0.11 0.00 0.00 31.00 31.23 1qsh h PRO 125 CO -0.36 0.61 0.02 0.28 -0.21 0.00 0.00 178.00 178.33 1qsh h VAL 126 N 0.87 1.26 -0.44 3.15 2.07 -1.58 -2.18 116.25 119.40 1qsh h VAL 126 Ca 0.23 -1.09 0.02 0.00 0.82 0.00 0.00 66.70 66.67 1qsh h VAL 126 Cb -0.02 0.86 -0.03 0.00 -1.52 0.00 0.00 31.29 30.59 1qsh h VAL 126 CO -0.04 0.39 0.27 -0.61 0.02 0.00 0.00 177.57 177.60 1qsh h GLN 127 N 0.86 0.52 -0.99 1.57 4.15 -0.08 -1.15 115.11 119.99 1qsh h GLN 127 Ca 0.16 -0.03 0.04 0.00 0.77 0.00 0.00 58.65 59.59 1qsh h GLN 127 Cb 0.52 -0.12 -0.06 0.00 0.21 0.00 0.00 27.48 28.03 1qsh h GLN 127 CO 0.03 0.34 0.65 0.00 -1.93 0.00 0.00 178.83 177.92 1qsh h ALA 128 N 1.19 1.37 -0.44 3.38 0.00 -0.73 0.29 119.26 124.32 1qsh h ALA 128 Ca 0.18 -0.04 -0.10 0.00 0.00 0.00 0.00 54.91 54.94 1qsh h ALA 128 Cb 0.00 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.44 1qsh h ALA 128 CO -0.08 0.52 -0.11 0.00 0.00 0.00 0.00 179.25 179.58 1qsh h ALA 129 N 1.43 0.61 -0.28 0.00 0.00 -0.89 -2.59 119.26 117.54 1qsh h ALA 129 Ca 0.40 -0.33 -0.08 0.00 0.00 0.00 0.00 54.91 54.90 1qsh h ALA 129 Cb 0.04 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 1qsh h ALA 129 CO -0.13 0.51 -0.15 1.88 0.00 0.00 0.00 179.25 181.35 1qsh h TYR 130 N 0.69 0.53 -0.67 0.00 0.05 -0.11 -2.32 116.97 115.13 1qsh h TYR 130 Ca 0.11 -0.09 -0.05 0.00 0.05 0.00 0.00 58.73 58.75 1qsh h TYR 130 Cb 0.66 -0.14 -0.03 0.00 1.01 0.00 0.00 36.73 38.23 1qsh h TYR 130 CO 0.05 0.62 0.22 1.96 -1.05 0.00 0.00 178.16 179.96 1qsh h GLN 131 N 0.45 1.03 -0.59 4.88 1.08 -0.24 0.22 115.11 121.94 1qsh h GLN 131 Ca 0.08 -0.20 -0.03 0.00 -1.45 0.00 0.00 58.65 57.05 1qsh h GLN 131 Cb 0.53 -0.16 -0.03 0.00 -0.05 0.00 0.00 27.48 27.78 1qsh h GLN 131 CO 0.03 0.87 0.24 0.87 -0.95 0.00 0.00 178.83 179.89 1qsh h LYS 132 N 0.99 0.88 0.10 1.46 1.57 -1.07 -2.16 116.57 118.34 1qsh h LYS 132 Ca 0.22 -0.16 -0.01 0.00 -1.87 0.00 0.00 60.65 58.84 1qsh h LYS 132 Cb 0.26 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.43 1qsh h LYS 132 CO -0.01 0.75 -0.05 0.28 -0.57 0.00 0.00 179.45 179.85 1qsh h VAL 133 N 0.82 1.02 -0.62 0.50 2.07 -1.07 -1.14 116.25 117.83 1qsh h VAL 133 Ca 0.20 -0.47 -0.03 0.00 0.82 0.00 0.00 66.70 67.23 1qsh h VAL 133 Cb 0.20 1.32 -0.03 0.00 -1.52 0.00 0.00 31.29 31.25 1qsh h VAL 133 CO -0.02 0.11 0.29 -0.37 0.02 0.00 0.00 177.57 177.60 1qsh h VAL 134 N -0.35 1.21 -0.41 2.57 -1.51 -0.95 -0.79 116.25 116.02 1qsh h VAL 134 Ca -0.01 -0.61 -0.09 0.00 -1.23 0.00 0.00 66.70 64.76 1qsh h VAL 134 Cb 0.29 0.42 -0.02 0.00 -2.13 0.00 0.00 31.29 29.86 1qsh h VAL 134 CO 0.02 0.25 -0.11 0.00 -1.23 0.00 0.00 177.57 176.50 1qsh h ALA 135 N 1.43 1.04 -0.17 5.19 0.00 -1.27 -1.49 119.26 123.98 1qsh h ALA 135 Ca 0.22 -0.31 -0.03 0.00 0.00 0.00 0.00 54.91 54.79 1qsh h ALA 135 Cb 0.11 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 1qsh h ALA 135 CO -0.03 0.58 0.01 0.78 0.00 0.00 0.00 179.25 180.59 1qsh h GLY 136 N 0.97 0.32 0.98 0.00 0.00 -0.57 -0.74 103.07 104.03 1qsh h GLY 136 Ca 0.11 -0.23 -0.01 0.00 0.00 0.00 0.00 47.33 47.20 1qsh h GLY 136 CO 0.04 0.21 0.27 -2.08 0.00 0.00 0.00 176.54 174.98 1qsh h VAL 137 N 0.06 1.18 -0.52 4.60 2.07 -1.01 -0.70 116.25 121.93 1qsh h VAL 137 Ca 0.05 -0.49 -0.02 0.00 0.82 0.00 0.00 66.70 67.06 1qsh h VAL 137 Cb 0.36 0.57 -0.02 0.00 -1.52 0.00 0.00 31.29 30.67 1qsh h VAL 137 CO 0.01 0.20 0.25 0.00 0.02 0.00 0.00 177.57 178.04 1qsh h ALA 138 N 1.11 0.67 -0.59 1.67 0.00 -1.22 -0.45 119.26 120.45 1qsh h ALA 138 Ca 0.18 -0.12 0.01 0.00 0.00 0.00 0.00 54.91 54.97 1qsh h ALA 138 Cb 0.08 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.63 1qsh h ALA 138 CO -0.03 0.23 0.39 -0.97 0.00 0.00 0.00 179.25 178.88 1qsh h ASN 139 N 0.69 0.68 -0.45 0.00 -0.73 -0.91 -1.50 115.58 113.35 1qsh h ASN 139 Ca 0.18 -0.02 -0.02 0.00 1.87 0.00 0.00 56.30 58.31 1qsh h ASN 139 Cb 0.12 -0.17 -0.02 0.00 0.27 0.00 0.00 38.32 38.52 1qsh h ASN 139 CO -0.02 0.49 0.21 0.00 -0.37 0.00 0.00 177.43 177.74 1qsh h ALA 140 N 1.22 0.58 0.00 1.57 0.00 -0.81 -1.28 119.26 120.54 1qsh h ALA 140 Ca 0.22 -0.12 -0.03 0.00 0.00 0.00 0.00 54.91 54.97 1qsh h ALA 140 Cb -0.09 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 17.52 1qsh h ALA 140 CO -0.05 0.15 -0.16 -0.07 0.00 0.00 0.00 179.25 179.12 1qsh h LEU 141 N 0.59 0.00 0.00 0.00 3.38 -0.95 -3.05 115.31 115.28 1qsh h LEU 141 Ca 0.15 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.12 1qsh h LEU 141 Cb 0.13 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.88 1qsh h LEU 141 CO -0.02 0.16 -0.65 0.00 0.09 0.00 0.00 178.44 178.03 1qsh h ALA 142 N 1.84 0.58 -0.99 1.53 0.00 -0.70 -3.41 119.26 118.10 1qsh h ALA 142 Ca -0.00 0.00 0.15 0.00 0.00 0.00 0.00 54.91 55.06 1qsh h ALA 142 Cb 0.76 0.00 -0.10 0.00 0.00 0.00 0.00 17.79 18.45 1qsh h ALA 142 CO 0.02 0.00 0.61 1.25 0.00 0.00 0.00 179.25 181.13 1qsh h HIS 143 N 0.00 1.09 -0.56 0.00 6.17 -1.14 -2.66 115.15 118.05 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 0.77 -0.33 0.00 0.00 2.52 0.00 0.00 27.41 30.36 1qsh h HIS 143 CO 0.00 0.33 0.00 1.63 0.71 0.00 0.00 177.93 180.60 1qsh n LYS 144 N -4.71 3.86 -2.52 5.26 4.76 -1.26 -4.93 118.16 118.63 1qsh n LYS 144 Ca 0.21 -2.68 -0.40 0.00 -2.87 0.00 0.00 58.31 52.57 1qsh n LYS 144 Cb 0.46 -1.97 -0.04 0.00 -1.84 0.00 0.00 35.03 31.64 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 -2.10 3.60 0.00 2.13 2.02 -1.00 -4.71 117.35 117.28 1qsh s TYR 145 Ca 0.47 1.72 0.00 0.00 -0.37 0.00 0.00 57.07 58.90 1qsh s TYR 145 Cb 0.33 -3.22 0.00 0.00 -0.40 0.00 0.00 41.96 38.67 1qsh s TYR 145 CO 0.19 -0.42 0.00 -2.39 -1.57 0.00 0.00 175.55 171.37