#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qsh s LEU 2 N 0.00 4.04 1.00 6.55 1.43 -1.26 -5.05 118.68 125.39 1qsh s LEU 2 Ca 0.00 0.77 -0.14 0.00 -1.03 0.00 0.00 54.13 53.73 1qsh s LEU 2 Cb 0.00 -3.23 0.19 0.00 0.03 0.00 0.00 46.19 43.18 1qsh s LEU 2 CO 0.00 -0.71 1.12 -0.94 0.23 0.00 0.00 176.35 176.05 1qsh s SER 3 N 1.64 2.68 0.31 2.29 1.04 -1.26 -4.77 113.70 115.63 1qsh s SER 3 Ca 0.37 0.96 0.00 0.00 0.48 0.00 0.00 55.95 57.76 1qsh s SER 3 Cb -0.13 -1.50 0.52 0.00 0.10 0.00 0.00 66.02 65.00 1qsh s SER 3 CO 0.14 -3.07 1.95 -0.65 0.98 0.00 0.00 173.24 172.58 1qsh h PRO 4 N -1.85 1.01 -0.47 4.02 0.11 -1.99 0.24 132.00 133.06 1qsh h PRO 4 Ca -0.51 -0.06 -0.13 0.00 0.11 0.00 0.00 66.00 65.41 1qsh h PRO 4 Cb 1.32 -0.23 -0.01 0.00 0.11 0.00 0.00 31.00 32.19 1qsh h PRO 4 CO 0.55 0.67 -0.19 0.00 -0.21 0.00 0.00 178.00 178.81 1qsh h ALA 5 N 1.51 0.66 -0.54 -0.75 0.00 -1.99 -0.64 119.26 117.51 1qsh h ALA 5 Ca 0.34 -0.38 -0.00 0.00 0.00 0.00 0.00 54.91 54.86 1qsh h ALA 5 Cb 0.05 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.65 1qsh h ALA 5 CO -0.10 0.63 0.33 -0.44 0.00 0.00 0.00 179.25 179.67 1qsh h ASP 6 N 0.82 0.65 -0.55 0.00 3.32 -1.50 0.34 116.42 119.50 1qsh h ASP 6 Ca 0.11 -0.06 -0.00 0.00 0.02 0.00 0.00 57.03 57.10 1qsh h ASP 6 Cb 0.77 -0.16 -0.03 0.00 0.22 0.00 0.00 39.33 40.13 1qsh h ASP 6 CO 0.06 0.52 0.35 0.11 -1.72 0.00 0.00 179.24 178.56 1qsh h LYS 7 N 0.73 0.75 -0.50 3.56 1.57 -0.82 -0.77 116.57 121.08 1qsh h LYS 7 Ca 0.19 -0.06 -0.02 0.00 -1.87 0.00 0.00 60.65 58.90 1qsh h LYS 7 Cb -0.01 -0.16 -0.02 0.00 0.08 0.00 0.00 32.23 32.12 1qsh h LYS 7 CO -0.04 0.52 0.24 1.15 -0.57 0.00 0.00 179.45 180.76 1qsh h THR 8 N 0.75 1.19 -0.55 -0.16 2.02 -0.77 -1.13 112.91 114.25 1qsh h THR 8 Ca 0.20 -0.54 -0.03 0.00 0.77 0.00 0.00 66.41 66.82 1qsh h THR 8 Cb -0.04 0.63 -0.02 0.00 -1.74 0.00 0.00 68.15 66.97 1qsh h THR 8 CO -0.04 0.21 0.24 0.78 0.37 0.00 0.00 175.52 177.08 1qsh h ASN 9 N 0.66 0.74 -0.30 4.18 2.35 -0.57 -1.71 115.58 120.93 1qsh h ASN 9 Ca 0.17 -0.15 -0.02 0.00 -0.55 0.00 0.00 56.30 55.75 1qsh h ASN 9 Cb 0.11 -0.19 -0.01 0.00 0.05 0.00 0.00 38.32 38.28 1qsh h ASN 9 CO -0.02 0.69 0.12 0.58 -1.65 0.00 0.00 177.43 177.14 1qsh h VAL 10 N 0.75 1.18 -0.49 2.81 2.07 -1.06 -0.62 116.25 120.89 1qsh h VAL 10 Ca 0.19 -0.56 -0.08 0.00 0.82 0.00 0.00 66.70 67.07 1qsh h VAL 10 Cb 0.16 1.00 -0.02 0.00 -1.52 0.00 0.00 31.29 30.91 1qsh h VAL 10 CO -0.02 0.19 -0.00 0.11 0.02 0.00 0.00 177.57 177.87 1qsh h LYS 11 N 0.33 0.82 0.10 1.57 1.57 -1.11 0.29 116.57 120.14 1qsh h LYS 11 Ca 0.10 -0.23 -0.00 0.00 -1.87 0.00 0.00 60.65 58.65 1qsh h LYS 11 Cb 0.19 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 32.41 1qsh h LYS 11 CO -0.01 0.83 -0.05 0.00 -0.57 0.00 0.00 179.45 179.65 1qsh h ALA 12 N 1.23 -0.13 -0.23 3.86 0.00 -1.18 0.13 119.26 122.93 1qsh h ALA 12 Ca 0.15 -0.11 -0.03 0.00 0.00 0.00 0.00 54.91 54.92 1qsh h ALA 12 Cb 0.46 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 1qsh h ALA 12 CO 0.02 -0.48 0.03 0.00 0.00 0.00 0.00 179.25 178.82 1qsh h ALA 13 N 0.57 0.31 0.00 0.00 0.00 -0.98 -2.35 119.26 116.82 1qsh h ALA 13 Ca -0.01 -0.19 -0.05 0.00 0.00 0.00 0.00 54.91 54.65 1qsh h ALA 13 Cb 0.26 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.95 1qsh h ALA 13 CO 0.02 0.00 -0.26 2.35 0.00 0.00 0.00 179.25 181.37 1qsh h TRP 14 N 0.19 0.00 -0.57 0.00 2.91 -0.94 -2.30 115.95 115.24 1qsh h TRP 14 Ca 0.07 0.00 -0.08 0.00 1.13 0.00 0.00 58.89 60.01 1qsh h TRP 14 Cb 0.35 0.00 -0.02 0.00 -0.51 0.00 0.00 29.16 28.97 1qsh h TRP 14 CO 0.02 0.26 0.06 0.78 -1.03 0.00 0.00 178.44 178.53 1qsh h GLY 15 N 0.83 1.05 2.00 2.65 0.00 -0.45 -2.59 103.07 106.55 1qsh h GLY 15 Ca -0.00 -0.72 -0.04 0.00 0.00 0.00 0.00 47.33 46.56 1qsh h GLY 15 CO 0.03 0.67 -0.20 1.70 0.00 0.00 0.00 176.54 178.74 1qsh h LYS 16 N 0.86 0.00 -0.29 4.80 3.11 -0.90 -2.83 116.57 121.33 1qsh h LYS 16 Ca 0.17 0.00 -0.05 0.00 -2.81 0.00 0.00 60.65 57.96 1qsh h LYS 16 Cb 0.46 0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 31.68 1qsh h LYS 16 CO 0.02 0.20 -0.03 0.28 -2.81 0.00 0.00 179.45 177.11 1qsh h VAL 17 N 0.00 1.27 0.00 2.00 2.07 -1.07 -3.46 116.25 117.06 1qsh h VAL 17 Ca -0.00 -1.01 0.00 0.00 0.82 0.00 0.00 66.70 66.51 1qsh h VAL 17 Cb 0.72 1.35 0.00 0.00 -1.52 0.00 0.00 31.29 31.84 1qsh h VAL 17 CO 0.03 0.32 0.00 0.61 0.02 0.00 0.00 177.57 178.55 1qsh n GLY 18 N -0.25 2.99 0.21 2.17 0.00 -1.06 -1.40 105.19 107.84 1qsh n GLY 18 Ca -0.03 0.12 0.15 0.00 0.00 0.00 0.00 46.02 46.26 1qsh n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1qsh h ALA 19 N -0.39 1.00 -0.00 4.61 0.00 -1.89 -2.50 119.26 120.09 1qsh h ALA 19 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1qsh h ALA 19 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1qsh h ALA 19 CO 0.00 0.00 -0.07 0.72 0.00 0.00 0.00 179.25 179.90 1qsh n HIS 20 N -2.60 0.00 -0.21 0.00 -0.00 -0.50 -4.35 115.22 107.57 1qsh n HIS 20 Ca -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 57.72 57.70 1qsh n HIS 20 Cb 0.17 -0.27 0.04 0.00 -0.00 0.00 0.00 29.99 29.94 1qsh n HIS 20 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 1qsh h ALA 21 N 3.43 0.22 -0.73 -1.41 0.00 -1.51 -1.50 119.26 117.75 1qsh h ALA 21 Ca 0.00 0.21 0.01 0.00 0.00 0.00 0.00 54.91 55.13 1qsh h ALA 21 Cb 0.35 0.63 -0.04 0.00 0.00 0.00 0.00 17.79 18.73 1qsh h ALA 21 CO 0.00 -0.54 0.48 0.78 0.00 0.00 0.00 179.25 179.98 1qsh h GLY 22 N -0.08 1.03 1.00 0.00 0.00 -1.86 0.89 103.07 104.05 1qsh h GLY 22 Ca 0.28 -0.38 -0.02 0.00 0.00 0.00 0.00 47.33 47.20 1qsh h GLY 22 CO -0.68 0.37 0.31 -2.09 0.00 0.00 0.00 176.54 174.46 1qsh h GLU 23 N 0.99 0.94 -0.40 4.80 4.81 -1.61 -1.97 114.58 122.14 1qsh h GLU 23 Ca 0.27 -0.14 -0.11 0.00 -0.13 0.00 0.00 59.36 59.25 1qsh h GLU 23 Cb -0.11 -0.17 -0.02 0.00 0.63 0.00 0.00 28.75 29.09 1qsh h GLU 23 CO -0.06 0.75 -0.20 1.88 -0.73 0.00 0.00 179.01 180.66 1qsh h TYR 24 N 0.91 0.88 -0.40 0.92 0.99 -0.99 -1.06 116.97 118.21 1qsh h TYR 24 Ca 0.22 -0.19 -0.02 0.00 2.00 0.00 0.00 58.73 60.74 1qsh h TYR 24 Cb 0.12 -0.21 -0.02 0.00 1.00 0.00 0.00 36.73 37.62 1qsh h TYR 24 CO 0.00 0.91 0.17 0.78 -0.00 0.00 0.00 178.16 180.03 1qsh h GLY 25 N 0.96 0.63 1.01 3.88 0.00 -0.46 -0.07 103.07 109.02 1qsh h GLY 25 Ca 0.10 -0.33 -0.00 0.00 0.00 0.00 0.00 47.33 47.10 1qsh h GLY 25 CO 0.05 0.31 0.43 0.00 0.00 0.00 0.00 176.54 177.34 1qsh h ALA 26 N 1.02 0.92 -0.53 3.60 0.00 -1.20 -1.70 119.26 121.38 1qsh h ALA 26 Ca 0.13 -0.09 -0.08 0.00 0.00 0.00 0.00 54.91 54.88 1qsh h ALA 26 Cb 0.16 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.63 1qsh h ALA 26 CO -0.01 0.40 0.00 1.49 0.00 0.00 0.00 179.25 181.12 1qsh h GLU 27 N 0.99 0.90 -0.50 0.00 4.81 -0.95 -1.59 114.58 118.23 1qsh h GLU 27 Ca 0.26 -0.26 -0.08 0.00 -0.13 0.00 0.00 59.36 59.15 1qsh h GLU 27 Cb -0.03 -0.10 -0.02 0.00 0.63 0.00 0.00 28.75 29.23 1qsh h GLU 27 CO -0.05 0.90 -0.01 0.00 -0.73 0.00 0.00 179.01 179.12 1qsh h ALA 28 N 1.16 1.04 -0.39 2.92 0.00 -0.61 -1.12 119.26 122.27 1qsh h ALA 28 Ca 0.16 -0.28 -0.04 0.00 0.00 0.00 0.00 54.91 54.75 1qsh h ALA 28 Cb 0.49 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 1qsh h ALA 28 CO 0.02 0.60 0.08 -0.07 0.00 0.00 0.00 179.25 179.88 1qsh h LEU 29 N 0.79 0.60 -0.92 0.00 3.38 -0.90 -0.64 115.31 117.62 1qsh h LEU 29 Ca 0.15 -0.25 0.02 0.00 0.09 0.00 0.00 57.88 57.89 1qsh h LEU 29 Cb 0.48 -0.16 -0.05 0.00 0.09 0.00 0.00 40.66 41.02 1qsh h LEU 29 CO 0.02 0.70 0.61 -0.08 0.09 0.00 0.00 178.44 179.77 1qsh h GLU 30 N 0.49 1.18 -0.65 1.13 4.81 -1.01 -0.01 114.58 120.51 1qsh h GLU 30 Ca 0.12 -0.07 -0.04 0.00 -0.13 0.00 0.00 59.36 59.24 1qsh h GLU 30 Cb 0.34 -0.27 -0.03 0.00 0.63 0.00 0.00 28.75 29.42 1qsh h GLU 30 CO 0.00 0.78 0.27 0.00 -0.73 0.00 0.00 179.01 179.34 1qsh h ARG 31 N 1.22 0.97 0.06 1.92 3.08 -0.88 -2.18 114.38 118.57 1qsh h ARG 31 Ca 0.35 -0.17 -0.00 0.00 0.07 0.00 0.00 59.98 60.22 1qsh h ARG 31 Cb -0.10 -0.16 0.00 0.00 0.08 0.00 0.00 29.97 29.79 1qsh h ARG 31 CO -0.09 0.81 -0.03 1.98 -1.07 0.00 0.00 179.97 181.57 1qsh h MET 32 N 0.92 -0.08 -0.84 0.04 4.05 -0.50 0.23 114.93 118.75 1qsh h MET 32 Ca 0.22 0.01 0.02 0.00 -0.28 0.00 0.00 59.70 59.67 1qsh h MET 32 Cb 0.19 0.02 -0.05 0.00 -0.80 0.00 0.00 31.60 30.96 1qsh h MET 32 CO -0.02 0.03 0.54 0.74 0.23 0.00 0.00 176.91 178.43 1qsh h PHE 33 N -0.17 1.02 -0.12 1.39 0.04 -0.85 0.55 116.94 118.81 1qsh h PHE 33 Ca -0.01 0.03 -0.13 0.00 2.80 0.00 0.00 57.97 60.66 1qsh h PHE 33 Cb 0.14 -0.34 0.00 0.00 2.20 0.00 0.00 35.95 37.95 1qsh h PHE 33 CO -0.05 0.61 -0.43 -0.07 -0.60 0.00 0.00 178.31 177.77 1qsh h LEU 34 N 1.08 0.59 -0.11 1.54 3.38 -1.33 -3.28 115.31 117.18 1qsh h LEU 34 Ca 0.32 -0.61 -0.24 0.00 0.09 0.00 0.00 57.88 57.44 1qsh h LEU 34 Cb -0.05 -0.17 0.01 0.00 0.09 0.00 0.00 40.66 40.54 1qsh h LEU 34 CO -0.09 1.10 -0.89 0.28 0.09 0.00 0.00 178.44 178.93 1qsh h SER 35 N 0.11 0.89 -2.95 -0.43 0.02 -0.78 -3.38 113.55 107.02 1qsh h SER 35 Ca -0.02 -0.64 -0.61 0.00 -0.84 0.00 0.00 61.79 59.68 1qsh h SER 35 Cb 1.06 -0.27 -0.41 0.00 0.14 0.00 0.00 62.40 62.93 1qsh h SER 35 CO 0.09 1.44 -0.69 -0.36 -1.14 0.00 0.00 176.83 176.17 1qsh s PHE 36 N -3.55 2.80 0.62 3.45 0.40 0.17 -4.99 117.98 116.88 1qsh s PHE 36 Ca -0.10 -3.01 0.31 0.00 -0.60 0.00 0.00 56.93 53.53 1qsh s PHE 36 Cb 0.08 -2.18 1.72 0.00 0.51 0.00 0.00 43.02 43.15 1qsh s PHE 36 CO 0.91 -0.64 2.05 -1.35 0.70 0.00 0.00 175.22 176.88 1qsh h PRO 37 N 5.56 0.00 0.00 0.24 0.11 -1.75 -2.03 132.00 134.13 1qsh h PRO 37 Ca 0.17 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 66.25 1qsh h PRO 37 Cb 0.81 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.92 1qsh h PRO 37 CO 0.61 0.00 -0.10 1.79 -0.21 0.00 0.00 178.00 180.09 1qsh h THR 38 N 0.00 0.60 0.00 -1.15 1.35 -1.92 -1.34 112.91 110.46 1qsh h THR 38 Ca 0.07 -0.42 -0.02 0.00 -0.55 0.00 0.00 66.41 65.50 1qsh h THR 38 Cb 0.60 1.26 -0.00 0.00 -1.73 0.00 0.00 68.15 68.28 1qsh h THR 38 CO -0.00 0.10 -0.09 0.71 -0.25 0.00 0.00 175.52 175.98 1qsh h THR 39 N 0.00 0.55 0.00 6.82 1.35 -1.70 -2.10 112.91 117.83 1qsh h THR 39 Ca -0.00 -0.41 -0.00 0.00 -0.55 0.00 0.00 66.41 65.45 1qsh h THR 39 Cb 0.26 1.27 -0.00 0.00 -1.73 0.00 0.00 68.15 67.94 1qsh h THR 39 CO 0.01 0.09 -0.01 0.11 -0.25 0.00 0.00 175.52 175.47 1qsh h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.43 -2.81 116.57 118.62 1qsh h LYS 40 Ca -0.00 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1qsh h LYS 40 Cb 0.26 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.57 1qsh h LYS 40 CO 0.01 0.01 -0.00 1.79 -0.57 0.00 0.00 179.45 180.69 1qsh h THR 41 N 0.00 0.06 -0.00 -0.16 1.35 -1.55 -0.99 112.91 111.62 1qsh h THR 41 Ca -0.00 -0.04 0.00 0.00 -0.55 0.00 0.00 66.41 65.82 1qsh h THR 41 Cb 0.09 1.03 0.00 0.00 -1.73 0.00 0.00 68.15 67.55 1qsh h THR 41 CO 0.00 0.00 -0.23 -1.22 -0.25 0.00 0.00 175.52 173.82 1qsh n TYR 42 N -3.17 0.00 -2.68 4.73 4.01 -1.06 -4.40 117.16 114.60 1qsh n TYR 42 Ca -0.03 0.00 -0.22 0.00 -0.16 0.00 0.00 57.90 57.50 1qsh n TYR 42 Cb 0.09 -0.36 -0.00 0.00 -0.31 0.00 0.00 39.34 38.75 1qsh n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1qsh n PHE 43 N -1.44 2.67 0.34 -0.72 3.01 -0.38 -4.87 117.46 116.07 1qsh n PHE 43 Ca 0.07 -3.27 0.13 0.00 1.01 0.00 0.00 57.45 55.40 1qsh n PHE 43 Cb 0.33 -0.26 0.57 0.00 -0.01 0.00 0.00 39.48 40.11 1qsh n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1qsh h PRO 44 N 2.80 0.00 -0.02 -1.08 0.13 -1.77 -2.61 132.00 129.44 1qsh h PRO 44 Ca 0.15 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.28 1qsh h PRO 44 Cb 0.91 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.04 1qsh h PRO 44 CO 0.72 0.00 -0.12 -2.39 -0.23 0.00 0.00 178.00 175.98 1qsh n HIS 45 N -2.43 0.00 -4.07 1.56 1.44 -1.26 -4.92 115.22 105.54 1qsh n HIS 45 Ca 0.01 0.00 -0.26 0.00 -2.01 0.00 0.00 57.72 55.47 1qsh n HIS 45 Cb 0.21 -0.02 -0.05 0.00 0.12 0.00 0.00 29.99 30.25 1qsh n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1qsh s PHE 46 N -2.16 3.19 -0.40 -1.40 2.99 -0.99 -5.07 117.98 114.14 1qsh s PHE 46 Ca 0.29 -0.01 -0.21 0.00 0.00 0.00 0.00 56.93 57.00 1qsh s PHE 46 Cb 0.20 -1.52 0.01 0.00 0.00 0.00 0.00 43.02 41.71 1qsh s PHE 46 CO 0.39 0.52 0.67 0.34 -0.00 0.00 0.00 175.22 177.14 1qsh s ASP 47 N -3.22 6.39 -0.10 1.36 -1.08 -1.26 -4.93 116.67 113.83 1qsh s ASP 47 Ca 0.32 -0.06 0.19 0.00 -0.52 0.00 0.00 52.55 52.48 1qsh s ASP 47 Cb -0.10 -2.34 0.72 0.00 -1.46 0.00 0.00 42.92 39.74 1qsh s ASP 47 CO 0.24 -0.72 1.62 0.18 0.52 0.00 0.00 175.17 177.01 1qsh n LEU 48 N 6.25 4.68 -4.75 -1.34 4.77 -1.26 -4.49 117.00 120.87 1qsh n LEU 48 Ca -0.01 -2.36 -0.33 0.00 -0.03 0.00 0.00 56.01 53.29 1qsh n LEU 48 Cb 0.48 -0.57 0.08 0.00 -2.33 0.00 0.00 43.42 41.07 1qsh n LEU 48 CO 0.52 0.82 0.74 -0.94 -1.33 0.00 0.00 177.39 177.21 1qsh s SER 49 N -0.90 4.59 0.22 -1.43 1.04 -1.26 -4.92 113.70 111.04 1qsh s SER 49 Ca 0.51 2.06 -0.32 0.00 0.48 0.00 0.00 55.95 58.68 1qsh s SER 49 Cb 0.32 -2.55 -0.13 0.00 0.10 0.00 0.00 66.02 63.76 1qsh s SER 49 CO 0.26 -1.99 1.56 1.57 0.98 0.00 0.00 173.24 175.62 1qsh n HIS 50 N -2.87 2.46 -0.21 5.02 -0.00 -1.26 -1.33 115.22 117.02 1qsh n HIS 50 Ca 0.11 0.27 0.00 0.00 0.46 0.00 0.00 57.72 58.56 1qsh n HIS 50 Cb 0.52 -2.56 0.00 0.00 -0.12 0.00 0.00 29.99 27.83 1qsh n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1qsh n GLY 51 N 2.87 1.53 3.61 1.57 0.00 -1.26 -5.00 105.19 108.51 1qsh n GLY 51 Ca 0.13 0.00 -0.55 0.00 0.00 0.00 0.00 46.02 45.60 1qsh n GLY 51 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1qsh n SER 52 N 0.00 1.52 0.23 1.61 2.88 -0.44 -4.84 113.62 114.57 1qsh n SER 52 Ca 0.00 1.12 0.07 0.00 -1.33 0.00 0.00 58.87 58.73 1qsh n SER 52 Cb 0.00 -1.12 0.54 0.00 -0.75 0.00 0.00 64.21 62.89 1qsh n SER 52 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1qsh h ALA 53 N 4.92 1.58 -0.36 -1.46 0.00 -1.90 -1.49 119.26 120.55 1qsh h ALA 53 Ca -0.48 -0.17 -0.14 0.00 0.00 0.00 0.00 54.91 54.12 1qsh h ALA 53 Cb 1.35 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 19.10 1qsh h ALA 53 CO 0.81 0.23 -0.35 1.96 0.00 0.00 0.00 179.25 181.90 1qsh h GLN 54 N 0.00 0.83 -0.40 0.00 4.20 -1.88 0.07 115.11 117.93 1qsh h GLN 54 Ca -0.00 -0.41 -0.15 0.00 0.06 0.00 0.00 58.65 58.15 1qsh h GLN 54 Cb 0.35 -0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.12 1qsh h GLN 54 CO 0.02 1.04 -0.32 0.28 -0.67 0.00 0.00 178.83 179.19 1qsh h VAL 55 N 0.69 1.27 -0.47 -0.54 2.07 -1.64 -2.05 116.25 115.59 1qsh h VAL 55 Ca 0.07 -1.49 0.01 0.00 0.82 0.00 0.00 66.70 66.11 1qsh h VAL 55 Cb 0.90 1.33 -0.02 0.00 -1.52 0.00 0.00 31.29 31.98 1qsh h VAL 55 CO 0.08 0.50 0.31 0.11 0.02 0.00 0.00 177.57 178.59 1qsh h LYS 56 N 0.74 0.61 -0.30 1.57 6.56 -1.13 0.48 116.57 125.10 1qsh h LYS 56 Ca 0.07 -0.04 -0.02 0.00 -1.06 0.00 0.00 60.65 59.61 1qsh h LYS 56 Cb 0.91 -0.14 -0.01 0.00 -0.57 0.00 0.00 32.23 32.42 1qsh h LYS 56 CO 0.08 0.40 0.12 0.78 -2.06 0.00 0.00 179.45 178.77 1qsh h GLY 57 N 0.62 0.47 0.93 3.86 0.00 -0.91 -2.17 103.07 105.88 1qsh h GLY 57 Ca 0.18 -0.26 -0.03 0.00 0.00 0.00 0.00 47.33 47.22 1qsh h GLY 57 CO -0.05 0.24 0.12 0.84 0.00 0.00 0.00 176.54 177.69 1qsh h HIS 58 N 0.33 0.62 -0.91 5.60 -0.00 -1.19 -2.47 115.15 117.14 1qsh h HIS 58 Ca 0.10 -0.06 0.09 0.00 -0.00 0.00 0.00 60.37 60.50 1qsh h HIS 58 Cb 0.18 -0.18 -0.07 0.00 -0.00 0.00 0.00 27.41 27.34 1qsh h HIS 58 CO -0.01 0.59 0.55 0.78 -0.00 0.00 0.00 177.93 179.84 1qsh h GLY 59 N 0.47 1.43 1.04 5.26 0.00 0.15 -0.72 103.07 110.70 1qsh h GLY 59 Ca 0.12 -0.38 -0.05 0.00 0.00 0.00 0.00 47.33 47.02 1qsh h GLY 59 CO -0.00 0.19 0.26 1.70 0.00 0.00 0.00 176.54 178.69 1qsh h LYS 60 N 0.93 1.12 -0.32 4.80 1.63 -1.06 -0.23 116.57 123.43 1qsh h LYS 60 Ca 0.43 -0.22 -0.05 0.00 -0.85 0.00 0.00 60.65 59.96 1qsh h LYS 60 Cb 0.35 -0.17 -0.01 0.00 -0.60 0.00 0.00 32.23 31.79 1qsh h LYS 60 CO -0.23 0.93 0.01 0.87 -3.45 0.00 0.00 179.45 177.58 1qsh h LYS 61 N 1.07 0.57 -0.04 1.90 1.57 -0.87 -0.26 116.57 120.51 1qsh h LYS 61 Ca 0.24 -0.18 0.02 0.00 -1.87 0.00 0.00 60.65 58.86 1qsh h LYS 61 Cb 0.26 -0.05 -0.02 0.00 0.08 0.00 0.00 32.23 32.49 1qsh h LYS 61 CO -0.01 0.69 -0.06 0.28 -0.57 0.00 0.00 179.45 179.77 1qsh h VAL 62 N 0.37 0.82 -0.65 0.50 2.07 -0.93 -1.60 116.25 116.83 1qsh h VAL 62 Ca 0.09 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.62 1qsh h VAL 62 Cb 0.43 0.82 -0.03 0.00 -1.52 0.00 0.00 31.29 30.99 1qsh h VAL 62 CO 0.01 0.00 0.42 0.00 0.02 0.00 0.00 177.57 178.02 1qsh h ALA 63 N 0.94 0.83 -0.67 1.67 0.00 -0.95 -1.68 119.26 119.40 1qsh h ALA 63 Ca 0.04 -0.06 -0.04 0.00 0.00 0.00 0.00 54.91 54.85 1qsh h ALA 63 Cb 0.15 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 17.65 1qsh h ALA 63 CO -0.10 0.28 0.26 -0.44 0.00 0.00 0.00 179.25 179.25 1qsh h ASP 64 N 0.89 0.90 -0.77 0.00 3.32 -0.79 0.16 116.42 120.13 1qsh h ASP 64 Ca 0.24 -0.13 -0.01 0.00 0.02 0.00 0.00 57.03 57.14 1qsh h ASP 64 Cb -0.07 -0.23 -0.04 0.00 0.22 0.00 0.00 39.33 39.21 1qsh h ASP 64 CO -0.05 0.81 0.43 0.00 -1.72 0.00 0.00 179.24 178.71 1qsh h ALA 65 N 1.32 1.28 -0.28 3.45 0.00 -0.83 -1.02 119.26 123.19 1qsh h ALA 65 Ca 0.22 -0.12 -0.15 0.00 0.00 0.00 0.00 54.91 54.87 1qsh h ALA 65 Cb 0.20 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 1qsh h ALA 65 CO -0.02 0.58 -0.42 -0.07 0.00 0.00 0.00 179.25 179.32 1qsh h LEU 66 N 1.09 0.75 -0.52 0.00 3.38 -0.35 -0.26 115.31 119.40 1qsh h LEU 66 Ca 0.28 -0.35 -0.03 0.00 0.09 0.00 0.00 57.88 57.87 1qsh h LEU 66 Cb 0.02 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 40.54 1qsh h LEU 66 CO -0.04 1.08 0.22 0.74 0.09 0.00 0.00 178.44 180.52 1qsh h THR 67 N 0.57 1.21 -0.92 0.22 2.02 -0.30 0.25 112.91 115.96 1qsh h THR 67 Ca 0.04 -0.64 0.00 0.00 0.77 0.00 0.00 66.41 66.59 1qsh h THR 67 Cb 0.97 0.66 -0.04 0.00 -1.74 0.00 0.00 68.15 68.00 1qsh h THR 67 CO 0.09 0.24 0.58 -1.13 0.37 0.00 0.00 175.52 175.67 1qsh h ASN 68 N 0.70 1.08 -0.54 4.18 -1.24 -0.87 -1.69 115.58 117.20 1qsh h ASN 68 Ca 0.17 -0.05 -0.05 0.00 0.71 0.00 0.00 56.30 57.08 1qsh h ASN 68 Cb 0.17 -0.27 -0.02 0.00 0.73 0.00 0.00 38.32 38.93 1qsh h ASN 68 CO -0.02 0.81 0.13 0.00 -1.29 0.00 0.00 177.43 177.06 1qsh h ALA 69 N 1.32 0.71 -0.40 1.57 0.00 -0.35 -2.05 119.26 120.06 1qsh h ALA 69 Ca 0.33 -0.22 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 1qsh h ALA 69 Cb -0.09 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.47 1qsh h ALA 69 CO -0.07 0.41 0.17 0.28 0.00 0.00 0.00 179.25 180.05 1qsh h VAL 70 N 0.76 1.18 -0.19 0.00 2.07 -0.60 -1.33 116.25 118.15 1qsh h VAL 70 Ca 0.17 -0.55 0.05 0.00 0.82 0.00 0.00 66.70 67.19 1qsh h VAL 70 Cb 0.35 0.81 -0.01 0.00 -1.52 0.00 0.00 31.29 30.92 1qsh h VAL 70 CO 0.00 0.20 0.14 0.00 0.02 0.00 0.00 177.57 177.93 1qsh h ALA 71 N 1.02 2.16 -0.80 1.67 0.00 -1.09 -2.28 119.26 119.93 1qsh h ALA 71 Ca 0.13 -0.01 -0.54 0.00 0.00 0.00 0.00 54.91 54.49 1qsh h ALA 71 Cb 0.16 0.01 -0.43 0.00 0.00 0.00 0.00 17.79 17.53 1qsh h ALA 71 CO -0.01 -0.23 -0.82 0.72 0.00 0.00 0.00 179.25 178.90 1qsh n HIS 72 N -4.45 2.76 -0.04 0.00 8.25 -0.79 -4.87 115.22 116.08 1qsh n HIS 72 Ca 0.01 -2.29 0.22 0.00 -0.26 0.00 0.00 57.72 55.41 1qsh n HIS 72 Cb 0.27 -0.32 0.71 0.00 1.12 0.00 0.00 29.99 31.77 1qsh n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 1qsh h VAL 73 N 2.30 0.65 -0.02 1.59 3.04 -0.64 0.48 116.25 123.65 1qsh h VAL 73 Ca 0.35 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 66.04 1qsh h VAL 73 Cb 1.49 0.68 0.00 0.00 -2.01 0.00 0.00 31.29 31.45 1qsh h VAL 73 CO 0.75 0.00 0.00 0.47 -1.01 0.00 0.00 177.57 177.78 1qsh n ASP 74 N -4.29 1.59 -2.73 3.17 8.00 -1.26 -4.23 116.55 116.81 1qsh n ASP 74 Ca 0.12 -1.53 -0.05 0.00 0.71 0.00 0.00 54.79 54.04 1qsh n ASP 74 Cb 0.70 -0.00 0.06 0.00 -0.02 0.00 0.00 41.12 41.86 1qsh n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1qsh n ASP 75 N 0.25 0.65 -0.20 -2.24 2.03 0.10 -4.99 116.55 112.16 1qsh n ASP 75 Ca 0.19 -2.36 -0.06 0.00 0.52 0.00 0.00 54.79 53.07 1qsh n ASP 75 Cb 0.37 -0.14 0.03 0.00 -0.72 0.00 0.00 41.12 40.66 1qsh n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1qsh h MET 76 N 2.46 0.76 -0.57 -0.67 2.86 -1.58 -2.55 114.93 115.64 1qsh h MET 76 Ca -0.19 -0.05 0.06 0.00 -2.06 0.00 0.00 59.70 57.46 1qsh h MET 76 Cb 1.24 -0.17 -0.05 0.00 0.06 0.00 0.00 31.60 32.69 1qsh h MET 76 CO 0.22 0.52 0.28 -1.35 1.06 0.00 0.00 176.91 177.64 1qsh h PRO 77 N 0.77 0.52 -0.15 -0.22 0.11 -1.94 -0.20 132.00 130.89 1qsh h PRO 77 Ca 0.21 -0.03 -0.06 0.00 0.11 0.00 0.00 66.00 66.22 1qsh h PRO 77 Cb -0.07 -0.12 -0.00 0.00 0.11 0.00 0.00 31.00 30.92 1qsh h PRO 77 CO -0.04 0.34 -0.16 -0.97 -0.21 0.00 0.00 178.00 176.97 1qsh h ASN 78 N 0.54 0.40 -0.55 -2.05 -1.24 -1.96 -1.68 115.58 109.03 1qsh h ASN 78 Ca 0.26 -0.49 -0.02 0.00 0.71 0.00 0.00 56.30 56.77 1qsh h ASN 78 Cb 0.19 -0.11 -0.03 0.00 0.73 0.00 0.00 38.32 39.10 1qsh h ASN 78 CO -0.19 0.80 0.30 0.00 -1.29 0.00 0.00 177.43 177.05 1qsh h ALA 79 N 0.61 1.44 -0.62 1.57 0.00 -1.08 -1.97 119.26 119.21 1qsh h ALA 79 Ca 0.02 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1qsh h ALA 79 Cb 0.69 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.25 1qsh h ALA 79 CO 0.04 0.46 0.00 1.28 0.00 0.00 0.00 179.25 181.03 1qsh n LEU 80 N -4.38 4.62 -0.16 0.00 4.77 -0.12 -4.69 117.00 117.04 1qsh n LEU 80 Ca 0.05 -2.33 -0.02 0.00 -0.03 0.00 0.00 56.01 53.68 1qsh n LEU 80 Cb 0.11 -0.58 0.07 0.00 -2.33 0.00 0.00 43.42 40.70 1qsh n LEU 80 CO 0.37 0.76 0.93 -1.28 -1.33 0.00 0.00 177.39 176.84 1qsh h SER 81 N 3.90 0.06 0.36 -1.43 0.87 -0.49 -0.40 113.55 116.42 1qsh h SER 81 Ca 0.00 0.08 -0.09 0.00 -1.23 0.00 0.00 61.79 60.56 1qsh h SER 81 Cb 1.43 0.10 -0.01 0.00 -0.44 0.00 0.00 62.40 63.48 1qsh h SER 81 CO 0.24 0.06 -0.39 0.00 -0.53 0.00 0.00 176.83 176.21 1qsh h ALA 82 N 1.38 1.31 -0.08 6.23 0.00 -1.84 -1.50 119.26 124.76 1qsh h ALA 82 Ca 0.25 -0.37 -0.17 0.00 0.00 0.00 0.00 54.91 54.63 1qsh h ALA 82 Cb 0.32 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 1qsh h ALA 82 CO -0.31 0.51 -0.67 -0.07 0.00 0.00 0.00 179.25 178.71 1qsh h LEU 83 N 0.04 0.39 -0.45 0.00 3.38 -1.67 0.59 115.31 117.59 1qsh h LEU 83 Ca 0.00 -0.24 -0.10 0.00 0.09 0.00 0.00 57.88 57.63 1qsh h LEU 83 Cb 0.71 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 41.33 1qsh h LEU 83 CO 0.05 0.95 -0.09 0.28 0.09 0.00 0.00 178.44 179.72 1qsh h SER 84 N 0.24 0.87 -0.17 -0.43 0.02 -0.80 -0.54 113.55 112.74 1qsh h SER 84 Ca -0.02 -0.36 -0.00 0.00 -0.84 0.00 0.00 61.79 60.58 1qsh h SER 84 Cb 1.21 -0.24 -0.01 0.00 0.14 0.00 0.00 62.40 63.51 1qsh h SER 84 CO 0.11 1.02 0.11 0.44 -1.14 0.00 0.00 176.83 177.37 1qsh h ASP 85 N 0.70 0.21 -0.14 3.07 3.32 -1.10 0.15 116.42 122.63 1qsh h ASP 85 Ca 0.12 -0.04 0.02 0.00 0.02 0.00 0.00 57.03 57.15 1qsh h ASP 85 Cb 0.63 -0.05 -0.02 0.00 0.22 0.00 0.00 39.33 40.11 1qsh h ASP 85 CO 0.04 0.19 0.01 0.25 -1.72 0.00 0.00 179.24 178.01 1qsh h LEU 86 N 0.21 -0.04 -0.56 1.55 5.85 -0.73 -0.37 115.31 121.22 1qsh h LEU 86 Ca 0.06 0.03 -0.15 0.00 0.84 0.00 0.00 57.88 58.66 1qsh h LEU 86 Cb 0.02 0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.09 1qsh h LEU 86 CO -0.01 0.00 -0.42 0.45 -0.34 0.00 0.00 178.44 178.12 1qsh h HIS 87 N 0.05 0.83 -0.20 1.25 3.86 -0.94 -1.71 115.15 118.29 1qsh h HIS 87 Ca 0.06 -0.25 -0.19 0.00 -1.16 0.00 0.00 60.37 58.83 1qsh h HIS 87 Cb 0.07 -0.17 0.00 0.00 1.06 0.00 0.00 27.41 28.37 1qsh h HIS 87 CO -0.14 0.99 -0.64 0.00 0.86 0.00 0.00 177.93 179.00 1qsh h ALA 88 N 0.97 0.48 0.00 2.45 0.00 -0.72 0.28 119.26 122.73 1qsh h ALA 88 Ca 0.04 -0.55 0.00 0.00 0.00 0.00 0.00 54.91 54.40 1qsh h ALA 88 Cb 0.96 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.69 1qsh h ALA 88 CO 0.09 0.69 -0.82 0.72 0.00 0.00 0.00 179.25 179.94 1qsh n HIS 89 N -3.95 0.00 0.03 0.00 8.25 -0.17 -4.56 115.22 114.81 1qsh n HIS 89 Ca -0.05 0.00 -0.00 0.00 -0.26 0.00 0.00 57.72 57.41 1qsh n HIS 89 Cb 0.67 -0.06 -0.00 0.00 1.12 0.00 0.00 29.99 31.72 1qsh n HIS 89 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 1qsh n LYS 90 N -1.44 0.00 -0.04 -0.41 4.81 -0.72 -4.88 118.16 115.49 1qsh n LYS 90 Ca 0.02 0.00 -0.11 0.00 -0.87 0.00 0.00 58.31 57.35 1qsh n LYS 90 Cb 0.23 -0.30 -0.05 0.00 0.02 0.00 0.00 35.03 34.93 1qsh n LYS 90 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 1qsh h LEU 91 N -0.01 0.20 -2.08 3.14 3.38 -1.48 -3.47 115.31 114.99 1qsh h LEU 91 Ca 0.00 -0.16 -0.42 0.00 0.09 0.00 0.00 57.88 57.39 1qsh h LEU 91 Cb 0.01 -0.05 0.05 0.00 0.09 0.00 0.00 40.66 40.76 1qsh h LEU 91 CO 0.00 0.30 -0.86 0.54 0.09 0.00 0.00 178.44 178.52 1qsh n ARG 92 N -4.88 -3.89 -2.61 1.13 1.74 1.00 -4.93 116.66 104.22 1qsh n ARG 92 Ca -0.05 0.58 -0.42 0.00 -0.77 0.00 0.00 57.85 57.19 1qsh n ARG 92 Cb 0.11 -4.95 -0.03 0.00 -1.02 0.00 0.00 32.46 26.57 1qsh n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1qsh s VAL 93 N -3.66 4.57 0.25 1.55 1.01 -1.26 -4.97 120.40 117.89 1qsh s VAL 93 Ca 0.11 1.84 -0.31 0.00 0.00 0.00 0.00 61.98 63.62 1qsh s VAL 93 Cb -0.03 -4.18 -0.12 0.00 0.00 0.00 0.00 36.38 32.04 1qsh s VAL 93 CO 0.83 0.14 1.56 -0.67 0.00 0.00 0.00 175.10 176.95 1qsh n ASP 94 N 3.94 3.47 -0.33 3.32 2.03 -1.26 -4.84 116.55 122.89 1qsh n ASP 94 Ca 0.07 1.13 0.27 0.00 0.52 0.00 0.00 54.79 56.78 1qsh n ASP 94 Cb 0.49 -1.52 0.59 0.00 -0.72 0.00 0.00 41.12 39.95 1qsh n ASP 94 CO 0.00 0.00 0.00 -0.65 -1.92 0.00 0.00 177.20 174.63 1qsh h PRO 95 N 5.04 0.25 -0.80 -0.67 0.11 -2.00 -1.03 132.00 132.90 1qsh h PRO 95 Ca -0.46 -0.02 0.18 0.00 0.11 0.00 0.00 66.00 65.82 1qsh h PRO 95 Cb 1.24 -0.06 -0.05 0.00 0.11 0.00 0.00 31.00 32.24 1qsh h PRO 95 CO 0.82 0.17 0.54 -0.39 -0.21 0.00 0.00 178.00 178.93 1qsh h VAL 96 N 0.26 0.71 0.00 3.15 -1.51 -2.04 -2.16 116.25 114.66 1qsh h VAL 96 Ca 0.60 -0.11 -0.04 0.00 -1.23 0.00 0.00 66.70 65.91 1qsh h VAL 96 Cb 1.77 0.37 -0.01 0.00 -2.13 0.00 0.00 31.29 31.30 1qsh h VAL 96 CO -0.22 0.06 -0.21 0.78 -1.23 0.00 0.00 177.57 176.74 1qsh h ASN 97 N 0.31 0.00 -0.29 4.19 2.35 -1.54 -2.99 115.58 117.61 1qsh h ASN 97 Ca 0.40 0.00 -0.03 0.00 -0.55 0.00 0.00 56.30 56.12 1qsh h ASN 97 Cb 1.10 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 39.45 1qsh h ASN 97 CO -0.11 0.21 0.10 -0.26 -1.65 0.00 0.00 177.43 175.72 1qsh h PHE 98 N 0.00 0.53 0.00 1.19 0.04 -1.56 -1.73 116.94 115.41 1qsh h PHE 98 Ca -0.00 -0.03 -0.10 0.00 2.80 0.00 0.00 57.97 60.64 1qsh h PHE 98 Cb 0.43 -0.16 -0.01 0.00 2.20 0.00 0.00 35.95 38.40 1qsh h PHE 98 CO 0.00 0.46 -0.48 1.57 -0.60 0.00 0.00 178.31 179.26 1qsh h LYS 99 N 0.52 0.00 -0.07 1.51 2.10 -1.68 0.65 116.57 119.60 1qsh h LYS 99 Ca 0.12 0.00 -0.04 0.00 -2.00 0.00 0.00 60.65 58.73 1qsh h LYS 99 Cb 0.19 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.52 1qsh h LYS 99 CO -0.01 0.48 -0.11 -0.07 -2.00 0.00 0.00 179.45 177.74 1qsh h LEU 100 N 0.00 0.22 -0.73 7.07 3.38 -1.55 -1.62 115.31 122.08 1qsh h LEU 100 Ca -0.00 -0.54 -0.09 0.00 0.09 0.00 0.00 57.88 57.34 1qsh h LEU 100 Cb 0.89 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 41.56 1qsh h LEU 100 CO 0.06 0.72 -0.03 0.25 0.09 0.00 0.00 178.44 179.53 1qsh h LEU 101 N -0.27 0.92 -0.54 1.67 5.85 -1.22 -1.50 115.31 120.21 1qsh h LEU 101 Ca 0.01 -0.26 0.04 0.00 0.84 0.00 0.00 57.88 58.51 1qsh h LEU 101 Cb 0.67 -0.25 -0.04 0.00 0.37 0.00 0.00 40.66 41.41 1qsh h LEU 101 CO 0.03 0.99 0.30 0.28 -0.34 0.00 0.00 178.44 179.70 1qsh h SER 102 N 0.86 0.47 -0.33 1.25 0.02 -0.74 0.10 113.55 115.19 1qsh h SER 102 Ca 0.15 0.02 0.00 0.00 -0.84 0.00 0.00 61.79 61.12 1qsh h SER 102 Cb 0.55 -0.08 -0.02 0.00 0.14 0.00 0.00 62.40 62.99 1qsh h SER 102 CO 0.03 0.33 0.22 -0.74 -1.14 0.00 0.00 176.83 175.52 1qsh h HIS 103 N 0.60 0.41 -0.12 3.45 -0.00 -1.10 -0.78 115.15 117.61 1qsh h HIS 103 Ca 0.23 0.01 -0.04 0.00 -0.00 0.00 0.00 60.37 60.57 1qsh h HIS 103 Cb 0.08 -0.14 -0.01 0.00 -0.00 0.00 0.00 27.41 27.34 1qsh h HIS 103 CO -0.08 0.26 -0.09 0.00 -0.00 0.00 0.00 177.93 178.02 1qsh h LEU 105 N 0.17 0.81 -0.28 0.00 -0.00 -0.20 -1.94 115.31 113.86 1qsh h LEU 105 Ca 0.04 -0.43 -0.01 0.00 -0.00 0.00 0.00 57.88 57.48 1qsh h LEU 105 Cb 0.28 -0.23 -0.01 0.00 -0.00 0.00 0.00 40.66 40.70 1qsh h LEU 105 CO 0.02 1.19 0.15 -0.07 -0.00 0.00 0.00 178.44 179.72 1qsh h LEU 106 N 0.56 0.36 -1.08 1.67 3.38 -0.47 -0.01 115.31 119.73 1qsh h LEU 106 Ca 0.01 -0.10 0.05 0.00 0.09 0.00 0.00 57.88 57.94 1qsh h LEU 106 Cb 1.11 -0.09 -0.06 0.00 0.09 0.00 0.00 40.66 41.71 1qsh h LEU 106 CO 0.11 0.36 0.62 0.58 0.09 0.00 0.00 178.44 180.20 1qsh h VAL 107 N 0.34 1.11 -0.30 1.22 2.07 -1.08 0.25 116.25 119.86 1qsh h VAL 107 Ca 0.10 -0.39 -0.04 0.00 0.82 0.00 0.00 66.70 67.19 1qsh h VAL 107 Cb 0.08 -0.13 -0.01 0.00 -1.52 0.00 0.00 31.29 29.71 1qsh h VAL 107 CO -0.01 0.21 0.05 0.74 0.02 0.00 0.00 177.57 178.57 1qsh h THR 108 N 1.14 1.23 -0.36 2.57 2.02 -0.92 -0.91 112.91 117.69 1qsh h THR 108 Ca 0.40 -0.81 -0.00 0.00 0.77 0.00 0.00 66.41 66.77 1qsh h THR 108 Cb 0.12 1.18 -0.02 0.00 -1.74 0.00 0.00 68.15 67.69 1qsh h THR 108 CO -0.14 0.26 0.20 -0.07 0.37 0.00 0.00 175.52 176.15 1qsh h LEU 109 N 0.32 0.44 -0.60 2.58 3.38 -0.49 -2.57 115.31 118.38 1qsh h LEU 109 Ca 0.09 -0.07 0.07 0.00 0.09 0.00 0.00 57.88 58.06 1qsh h LEU 109 Cb 0.34 -0.11 -0.06 0.00 0.09 0.00 0.00 40.66 40.92 1qsh h LEU 109 CO 0.01 0.39 0.28 0.00 0.09 0.00 0.00 178.44 179.20 1qsh h ALA 110 N 1.07 0.79 0.00 1.53 0.00 -0.31 0.65 119.26 122.99 1qsh h ALA 110 Ca 0.13 0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.08 1qsh h ALA 110 Cb 0.04 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 17.80 1qsh h ALA 110 CO -0.02 -0.11 -0.02 0.00 0.00 0.00 0.00 179.25 179.10 1qsh h ALA 111 N 1.37 1.01 0.00 0.00 0.00 -0.87 -3.29 119.26 117.48 1qsh h ALA 111 Ca 0.29 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.18 1qsh h ALA 111 Cb 0.28 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.07 1qsh h ALA 111 CO -0.24 0.02 -0.99 0.72 0.00 0.00 0.00 179.25 178.77 1qsh n HIS 112 N -3.13 0.00 -3.10 0.00 -0.00 -0.85 -4.79 115.22 103.35 1qsh n HIS 112 Ca -0.00 0.00 -0.26 0.00 -0.00 0.00 0.00 57.72 57.46 1qsh n HIS 112 Cb 0.27 -0.12 -0.05 0.00 -0.00 0.00 0.00 29.99 30.09 1qsh n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1qsh n LEU 113 N -1.55 3.67 -0.13 2.41 4.77 0.16 -4.95 117.00 121.37 1qsh n LEU 113 Ca -0.00 -5.50 -0.06 0.00 -0.03 0.00 0.00 56.01 50.42 1qsh n LEU 113 Cb 0.20 -0.38 0.00 0.00 -2.33 0.00 0.00 43.42 40.91 1qsh n LEU 113 CO 0.19 2.26 0.68 1.55 -1.33 0.00 0.00 177.39 180.74 1qsh h PRO 114 N 3.33 -0.18 -0.06 3.23 0.13 -1.83 -1.13 132.00 135.50 1qsh h PRO 114 Ca 0.14 0.01 -0.14 0.00 -0.87 0.00 0.00 66.00 65.14 1qsh h PRO 114 Cb 0.61 0.04 -0.01 0.00 0.13 0.00 0.00 31.00 31.77 1qsh h PRO 114 CO 0.77 -0.12 -0.59 0.00 -0.23 0.00 0.00 178.00 177.83 1qsh h ALA 115 N 0.99 0.89 0.10 -0.56 0.00 -1.94 -3.32 119.26 115.41 1qsh h ALA 115 Ca 0.20 -0.54 -0.26 0.00 0.00 0.00 0.00 54.91 54.31 1qsh h ALA 115 Cb 0.50 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 1qsh h ALA 115 CO -0.54 0.73 -1.22 0.93 0.00 0.00 0.00 179.25 179.15 1qsh h GLU 116 N 0.15 0.20 -3.09 0.00 3.07 -1.88 -3.39 114.58 109.65 1qsh h GLU 116 Ca -0.01 -0.35 -0.61 0.00 -0.50 0.00 0.00 59.36 57.89 1qsh h GLU 116 Cb 1.09 0.13 0.03 0.00 -0.84 0.00 0.00 28.75 29.15 1qsh h GLU 116 CO 0.09 1.15 3.62 0.34 -1.40 0.00 0.00 179.01 182.81 1qsh n PHE 117 N -3.48 2.21 -1.58 4.33 7.35 -0.46 -4.73 117.46 121.11 1qsh n PHE 117 Ca -0.07 -2.88 -0.30 0.00 -0.76 0.00 0.00 57.45 53.44 1qsh n PHE 117 Cb 1.01 -2.34 0.09 0.00 0.35 0.00 0.00 39.48 38.59 1qsh n PHE 117 CO 0.00 0.00 0.00 -0.08 -0.76 0.00 0.00 176.76 175.92 1qsh s THR 118 N 2.41 2.96 0.22 -2.13 -1.32 -1.26 -4.79 115.64 111.74 1qsh s THR 118 Ca 0.64 0.31 -0.07 0.00 -1.21 0.00 0.00 61.69 61.36 1qsh s THR 118 Cb 0.16 -3.08 0.17 0.00 -1.51 0.00 0.00 72.50 68.24 1qsh s THR 118 CO -0.05 -0.41 1.78 -0.65 -2.21 0.00 0.00 174.62 173.08 1qsh h PRO 119 N -1.10 0.60 -0.62 7.08 0.11 -1.99 -0.05 132.00 136.04 1qsh h PRO 119 Ca -0.47 -0.04 -0.07 0.00 0.11 0.00 0.00 66.00 65.53 1qsh h PRO 119 Cb 1.28 -0.14 -0.03 0.00 0.11 0.00 0.00 31.00 32.22 1qsh h PRO 119 CO 0.60 0.40 0.10 0.00 -0.21 0.00 0.00 178.00 178.89 1qsh h ALA 120 N 1.42 1.01 -0.23 -0.75 0.00 -1.95 -0.83 119.26 117.92 1qsh h ALA 120 Ca 0.34 -0.26 -0.15 0.00 0.00 0.00 0.00 54.91 54.84 1qsh h ALA 120 Cb 0.34 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1qsh h ALA 120 CO -0.25 0.63 -0.49 0.28 0.00 0.00 0.00 179.25 179.41 1qsh h VAL 121 N 0.95 1.31 -0.30 0.00 2.07 -1.72 -2.00 116.25 116.55 1qsh h VAL 121 Ca 0.19 -1.71 -0.00 0.00 0.82 0.00 0.00 66.70 66.00 1qsh h VAL 121 Cb 0.41 1.66 -0.01 0.00 -1.52 0.00 0.00 31.29 31.83 1qsh h VAL 121 CO 0.01 0.54 0.17 -0.74 0.02 0.00 0.00 177.57 177.57 1qsh h HIS 122 N 0.49 0.41 -0.34 1.57 6.17 -0.77 -0.30 115.15 122.37 1qsh h HIS 122 Ca 0.02 -0.01 -0.00 0.00 0.71 0.00 0.00 60.37 61.09 1qsh h HIS 122 Cb 1.03 -0.13 -0.02 0.00 2.52 0.00 0.00 27.41 30.81 1qsh h HIS 122 CO 0.05 0.32 0.20 0.00 0.71 0.00 0.00 177.93 179.21 1qsh h ALA 123 N 1.05 0.43 -0.73 5.26 0.00 -0.96 -0.32 119.26 124.00 1qsh h ALA 123 Ca 0.11 -0.05 -0.04 0.00 0.00 0.00 0.00 54.91 54.93 1qsh h ALA 123 Cb 0.04 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 17.66 1qsh h ALA 123 CO -0.02 -0.07 0.32 0.77 0.00 0.00 0.00 179.25 180.25 1qsh h SER 124 N 0.43 0.98 -0.45 0.00 0.02 -0.90 -1.86 113.55 111.78 1qsh h SER 124 Ca 0.12 -0.16 -0.11 0.00 -0.84 0.00 0.00 61.79 60.80 1qsh h SER 124 Cb 0.01 -0.25 -0.02 0.00 0.14 0.00 0.00 62.40 62.28 1qsh h SER 124 CO -0.02 0.87 -0.13 -0.07 -1.14 0.00 0.00 176.83 176.33 1qsh h LEU 125 N 1.03 0.93 -0.69 5.07 3.38 -0.86 0.42 115.31 124.61 1qsh h LEU 125 Ca 0.25 -0.31 -0.04 0.00 0.09 0.00 0.00 57.88 57.87 1qsh h LEU 125 Cb 0.17 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.64 1qsh h LEU 125 CO -0.03 1.07 0.27 -0.78 0.09 0.00 0.00 178.44 179.06 1qsh h ASP 126 N 0.83 0.95 -0.50 -0.43 3.58 -0.66 0.16 116.42 120.34 1qsh h ASP 126 Ca 0.13 -0.17 0.00 0.00 0.42 0.00 0.00 57.03 57.41 1qsh h ASP 126 Cb 0.68 -0.25 -0.02 0.00 1.72 0.00 0.00 39.33 41.46 1qsh h ASP 126 CO 0.05 0.86 0.32 0.11 -2.88 0.00 0.00 179.24 177.71 1qsh h LYS 127 N 0.98 0.67 0.06 0.28 1.57 -0.92 -1.60 116.57 117.61 1qsh h LYS 127 Ca 0.23 -0.05 -0.00 0.00 -1.87 0.00 0.00 60.65 58.96 1qsh h LYS 127 Cb 0.21 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.37 1qsh h LYS 127 CO -0.02 0.46 -0.03 0.35 -0.57 0.00 0.00 179.45 179.64 1qsh h PHE 128 N 0.68 -0.08 -0.36 -1.35 3.57 -0.45 -0.88 116.94 118.06 1qsh h PHE 128 Ca 0.18 -0.00 -0.03 0.00 3.53 0.00 0.00 57.97 61.65 1qsh h PHE 128 Cb -0.06 0.03 -0.02 0.00 2.79 0.00 0.00 35.95 38.69 1qsh h PHE 128 CO -0.04 -0.03 0.08 -0.07 -2.23 0.00 0.00 178.31 176.02 1qsh h LEU 129 N -0.11 0.49 -0.72 0.59 3.38 -0.58 0.51 115.31 118.88 1qsh h LEU 129 Ca -0.01 -0.07 -0.09 0.00 0.09 0.00 0.00 57.88 57.81 1qsh h LEU 129 Cb 0.08 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 40.68 1qsh h LEU 129 CO 0.01 0.51 0.04 0.00 0.09 0.00 0.00 178.44 179.09 1qsh h ALA 130 N 1.56 0.93 -0.30 1.53 0.00 -0.95 0.17 119.26 122.20 1qsh h ALA 130 Ca 0.12 -0.29 -0.06 0.00 0.00 0.00 0.00 54.91 54.68 1qsh h ALA 130 Cb 0.22 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 1qsh h ALA 130 CO -0.00 0.65 -0.05 0.77 0.00 0.00 0.00 179.25 180.61 1qsh h SER 131 N 0.94 0.56 -0.64 0.00 0.02 -0.34 0.21 113.55 114.31 1qsh h SER 131 Ca 0.18 -0.35 0.00 0.00 -0.84 0.00 0.00 61.79 60.78 1qsh h SER 131 Cb 0.49 -0.15 -0.03 0.00 0.14 0.00 0.00 62.40 62.85 1qsh h SER 131 CO 0.02 0.78 0.40 0.58 -1.14 0.00 0.00 176.83 177.47 1qsh h VAL 132 N 0.33 1.18 -0.65 2.27 2.07 -0.72 -1.26 116.25 119.47 1qsh h VAL 132 Ca 0.08 -0.36 0.00 0.00 0.82 0.00 0.00 66.70 67.24 1qsh h VAL 132 Cb 0.52 0.27 -0.03 0.00 -1.52 0.00 0.00 31.29 30.54 1qsh h VAL 132 CO 0.03 0.18 0.41 0.28 0.02 0.00 0.00 177.57 178.48 1qsh h SER 133 N 0.86 0.76 -0.72 0.57 0.02 -0.71 -0.37 113.55 113.96 1qsh h SER 133 Ca 0.23 -0.04 0.02 0.00 -0.84 0.00 0.00 61.79 61.15 1qsh h SER 133 Cb -0.06 -0.19 -0.04 0.00 0.14 0.00 0.00 62.40 62.25 1qsh h SER 133 CO -0.05 0.58 0.47 0.74 -1.14 0.00 0.00 176.83 177.43 1qsh h THR 134 N 0.87 1.16 -0.45 -2.27 2.02 -0.23 -2.47 112.91 111.54 1qsh h THR 134 Ca 0.23 -0.32 -0.05 0.00 0.77 0.00 0.00 66.41 67.04 1qsh h THR 134 Cb -0.06 0.13 -0.02 0.00 -1.74 0.00 0.00 68.15 66.46 1qsh h THR 134 CO -0.05 0.17 0.09 0.58 0.37 0.00 0.00 175.52 176.68 1qsh h VAL 135 N 0.95 1.24 0.00 3.16 2.07 -0.35 -1.82 116.25 121.50 1qsh h VAL 135 Ca 0.27 -0.86 -0.01 0.00 0.82 0.00 0.00 66.70 66.92 1qsh h VAL 135 Cb -0.07 0.94 -0.00 0.00 -1.52 0.00 0.00 31.29 30.64 1qsh h VAL 135 CO -0.08 0.30 -0.04 -0.07 0.02 0.00 0.00 177.57 177.71 1qsh h LEU 136 N 0.60 0.00 -2.24 2.57 3.38 -0.77 -2.64 115.31 116.20 1qsh h LEU 136 Ca 0.14 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.11 1qsh h LEU 136 Cb 0.36 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.11 1qsh h LEU 136 CO 0.01 0.04 0.00 0.35 0.09 0.00 0.00 178.44 178.92 1qsh n THR 137 N -3.45 0.55 0.27 0.22 -2.24 -0.96 -4.51 114.28 104.15 1qsh n THR 137 Ca -0.02 -0.77 0.12 0.00 -2.27 0.00 0.00 64.05 61.10 1qsh n THR 137 Cb 0.15 0.85 0.75 0.00 -2.10 0.00 0.00 70.33 69.98 1qsh n THR 137 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 1qsh h SER 138 N 2.41 0.00 -0.41 3.42 0.02 -0.95 -2.95 113.55 115.09 1qsh h SER 138 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1qsh h SER 138 Cb 0.66 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.20 1qsh h SER 138 CO 0.00 0.08 0.00 0.29 -1.14 0.00 0.00 176.83 176.06 1qsh n LYS 139 N -3.91 3.17 -0.16 3.45 5.02 -1.26 -4.63 118.16 119.84 1qsh n LYS 139 Ca -0.02 -2.58 -0.00 0.00 -2.02 0.00 0.00 58.31 53.69 1qsh n LYS 139 Cb 0.17 -1.66 0.25 0.00 -0.02 0.00 0.00 35.03 33.77 1qsh n LYS 139 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 1qsh h TYR 140 N 2.56 0.87 0.00 2.13 0.99 -1.84 -3.46 116.97 118.22 1qsh h TYR 140 Ca 0.00 -0.01 0.00 0.00 2.00 0.00 0.00 58.73 60.72 1qsh h TYR 140 Cb 1.20 -0.28 0.00 0.00 1.00 0.00 0.00 36.73 38.65 1qsh h TYR 140 CO 0.49 0.60 0.00 2.89 -0.00 0.00 0.00 178.16 182.14