#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 4.22 0.83 1.34 1.02 -1.26 -5.04 118.68 119.79 1qsh s LEU 2 Ca 0.00 1.56 -0.12 0.00 0.02 0.00 0.00 54.13 55.59 1qsh s LEU 2 Cb 0.00 -3.55 0.09 0.00 0.02 0.00 0.00 46.19 42.75 1qsh s LEU 2 CO 0.00 -0.53 1.17 -0.94 0.02 0.00 0.00 176.35 176.07 1qsh s SER 3 N 1.22 4.26 0.23 2.29 1.04 -1.26 -4.84 113.70 116.65 1qsh s SER 3 Ca 0.49 0.83 -0.07 0.00 0.48 0.00 0.00 55.95 57.68 1qsh s SER 3 Cb -0.19 -1.35 0.29 0.00 0.10 0.00 0.00 66.02 64.87 1qsh s SER 3 CO 0.16 -2.07 1.85 -0.65 0.98 0.00 0.00 173.24 173.51 1qsh h PRO 4 N -1.17 0.91 -0.58 4.02 0.11 -2.00 -0.78 132.00 132.52 1qsh h PRO 4 Ca -0.47 -0.05 -0.04 0.00 0.11 0.00 0.00 66.00 65.55 1qsh h PRO 4 Cb 1.33 -0.21 -0.02 0.00 0.11 0.00 0.00 31.00 32.21 1qsh h PRO 4 CO 0.65 0.60 0.21 0.00 -0.21 0.00 0.00 178.00 179.25 1qsh h ALA 5 N 1.37 0.75 -0.30 -0.75 0.00 -2.00 -1.56 119.26 116.79 1qsh h ALA 5 Ca 0.35 -0.18 0.03 0.00 0.00 0.00 0.00 54.91 55.10 1qsh h ALA 5 Cb 0.12 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.66 1qsh h ALA 5 CO -0.16 0.39 0.12 -0.44 0.00 0.00 0.00 179.25 179.16 1qsh h ASP 6 N 0.80 0.16 -0.76 0.00 3.32 -1.60 -1.14 116.42 117.21 1qsh h ASP 6 Ca 0.19 0.02 0.09 0.00 0.02 0.00 0.00 57.03 57.35 1qsh h ASP 6 Cb 0.24 -0.00 -0.07 0.00 0.22 0.00 0.00 39.33 39.71 1qsh h ASP 6 CO -0.01 0.13 0.41 0.11 -1.72 0.00 0.00 179.24 178.16 1qsh h LYS 7 N 0.27 0.69 -0.48 3.56 1.57 -0.94 0.43 116.57 121.67 1qsh h LYS 7 Ca 0.13 -0.04 -0.03 0.00 -1.87 0.00 0.00 60.65 58.83 1qsh h LYS 7 Cb 0.07 -0.16 -0.02 0.00 0.08 0.00 0.00 32.23 32.21 1qsh h LYS 7 CO -0.11 0.46 0.18 1.15 -0.57 0.00 0.00 179.45 180.55 1qsh h THR 8 N 0.71 1.22 -0.02 -0.16 2.02 -0.87 -1.24 112.91 114.57 1qsh h THR 8 Ca 0.36 -0.69 -0.00 0.00 0.77 0.00 0.00 66.41 66.86 1qsh h THR 8 Cb 0.33 0.77 -0.00 0.00 -1.74 0.00 0.00 68.15 67.50 1qsh h THR 8 CO -0.24 0.25 0.01 0.78 0.37 0.00 0.00 175.52 176.70 1qsh h ASN 9 N 0.64 0.03 -0.92 4.18 2.35 -0.79 -1.53 115.58 119.54 1qsh h ASN 9 Ca 0.16 -0.03 -0.01 0.00 -0.55 0.00 0.00 56.30 55.87 1qsh h ASN 9 Cb 0.22 -0.01 -0.04 0.00 0.05 0.00 0.00 38.32 38.54 1qsh h ASN 9 CO -0.01 0.05 0.54 0.58 -1.65 0.00 0.00 177.43 176.94 1qsh h VAL 10 N 0.00 1.26 -0.36 2.81 2.07 -0.80 -1.07 116.25 120.16 1qsh h VAL 10 Ca 0.01 -0.58 -0.10 0.00 0.82 0.00 0.00 66.70 66.85 1qsh h VAL 10 Cb 0.03 -0.02 -0.02 0.00 -1.52 0.00 0.00 31.29 29.76 1qsh h VAL 10 CO -0.00 0.27 -0.20 0.11 0.02 0.00 0.00 177.57 177.77 1qsh h LYS 11 N 1.27 0.68 -0.00 1.57 1.57 -1.04 -1.04 116.57 119.58 1qsh h LYS 11 Ca 0.33 -0.25 -0.00 0.00 -1.87 0.00 0.00 60.65 58.85 1qsh h LYS 11 Cb -0.03 -0.04 -0.00 0.00 0.08 0.00 0.00 32.23 32.24 1qsh h LYS 11 CO -0.06 0.83 -0.00 0.00 -0.57 0.00 0.00 179.45 179.65 1qsh h ALA 12 N 1.18 0.00 -0.29 3.86 0.00 -0.85 -0.78 119.26 122.38 1qsh h ALA 12 Ca 0.09 -0.16 -0.03 0.00 0.00 0.00 0.00 54.91 54.80 1qsh h ALA 12 Cb 0.67 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.45 1qsh h ALA 12 CO 0.05 -0.33 0.05 0.00 0.00 0.00 0.00 179.25 179.01 1qsh h ALA 13 N 0.68 0.39 -0.17 0.00 0.00 -1.15 -2.40 119.26 116.61 1qsh h ALA 13 Ca 0.00 -0.19 -0.10 0.00 0.00 0.00 0.00 54.91 54.62 1qsh h ALA 13 Cb 0.32 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1qsh h ALA 13 CO 0.00 0.08 -0.32 2.35 0.00 0.00 0.00 179.25 181.36 1qsh h TRP 14 N 0.30 0.38 -0.73 0.00 2.91 -1.21 -1.92 115.95 115.68 1qsh h TRP 14 Ca 0.09 -0.09 -0.04 0.00 1.13 0.00 0.00 58.89 59.98 1qsh h TRP 14 Cb 0.34 -0.09 -0.03 0.00 -0.51 0.00 0.00 29.16 28.87 1qsh h TRP 14 CO 0.02 0.62 0.31 0.78 -1.03 0.00 0.00 178.44 179.14 1qsh h GLY 15 N 1.08 1.16 1.53 2.65 0.00 -1.02 -1.83 103.07 106.64 1qsh h GLY 15 Ca 0.04 -0.62 -0.05 0.00 0.00 0.00 0.00 47.33 46.70 1qsh h GLY 15 CO 0.05 0.58 -0.00 1.70 0.00 0.00 0.00 176.54 178.87 1qsh h LYS 16 N 1.04 0.58 -0.57 4.80 1.63 -1.01 -2.52 116.57 120.52 1qsh h LYS 16 Ca 0.25 -0.13 -0.02 0.00 -0.85 0.00 0.00 60.65 59.89 1qsh h LYS 16 Cb 0.19 -0.08 -0.03 0.00 -0.60 0.00 0.00 32.23 31.71 1qsh h LYS 16 CO -0.02 0.61 0.27 0.28 -3.45 0.00 0.00 179.45 177.14 1qsh h VAL 17 N 0.55 1.21 0.00 2.00 2.07 -0.58 -3.45 116.25 118.04 1qsh h VAL 17 Ca 0.12 -0.59 0.00 0.00 0.82 0.00 0.00 66.70 67.05 1qsh h VAL 17 Cb 0.36 0.54 0.00 0.00 -1.52 0.00 0.00 31.29 30.66 1qsh h VAL 17 CO 0.01 0.24 0.00 0.61 0.02 0.00 0.00 177.57 178.45 1qsh n GLY 18 N -0.93 2.42 0.07 2.17 0.00 -0.77 -1.18 105.19 106.98 1qsh n GLY 18 Ca 0.03 0.20 0.06 0.00 0.00 0.00 0.00 46.02 46.32 1qsh n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1qsh n ALA 19 N 9.21 1.21 1.38 4.61 0.00 -1.26 -2.25 120.51 133.40 1qsh n ALA 19 Ca 0.00 0.07 0.13 0.00 0.00 0.00 0.00 53.44 53.64 1qsh n ALA 19 Cb 0.00 -1.20 0.45 0.00 0.00 0.00 0.00 19.45 18.70 1qsh n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1qsh n HIS 20 N -1.86 0.04 -0.23 0.00 -0.00 -0.33 -4.47 115.22 108.38 1qsh n HIS 20 Ca 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 57.72 57.70 1qsh n HIS 20 Cb 0.07 0.00 0.07 0.00 -0.00 0.00 0.00 29.99 30.13 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 4.35 0.45 -0.63 -1.41 0.00 -1.56 0.95 119.26 121.40 1qsh h ALA 21 Ca 0.00 0.26 0.01 0.00 0.00 0.00 0.00 54.91 55.19 1qsh h ALA 21 Cb 0.56 0.52 -0.03 0.00 0.00 0.00 0.00 17.79 18.84 1qsh h ALA 21 CO 0.00 -0.42 0.41 0.78 0.00 0.00 0.00 179.25 180.03 1qsh h GLY 22 N -0.00 0.90 1.15 0.00 0.00 -1.84 0.32 103.07 103.60 1qsh h GLY 22 Ca 0.33 -0.32 -0.12 0.00 0.00 0.00 0.00 47.33 47.22 1qsh h GLY 22 CO -0.70 0.31 -0.13 -2.09 0.00 0.00 0.00 176.54 173.93 1qsh h GLU 23 N 0.84 0.99 -0.48 4.80 4.81 -1.50 -2.23 114.58 121.81 1qsh h GLU 23 Ca 0.24 -0.37 -0.10 0.00 -0.13 0.00 0.00 59.36 58.99 1qsh h GLU 23 Cb -0.07 -0.06 -0.02 0.00 0.63 0.00 0.00 28.75 29.23 1qsh h GLU 23 CO -0.06 1.05 -0.11 1.88 -0.73 0.00 0.00 179.01 181.04 1qsh h TYR 24 N 0.88 0.98 -0.24 0.92 0.99 -0.59 -1.94 116.97 117.97 1qsh h TYR 24 Ca 0.13 -0.19 0.02 0.00 2.00 0.00 0.00 58.73 60.69 1qsh h TYR 24 Cb 0.69 -0.25 -0.02 0.00 1.00 0.00 0.00 36.73 38.15 1qsh h TYR 24 CO 0.04 0.94 0.11 0.78 -0.00 0.00 0.00 178.16 180.03 1qsh h GLY 25 N 0.97 0.31 1.14 3.88 0.00 -0.74 0.44 103.07 109.06 1qsh h GLY 25 Ca 0.13 -0.07 -0.02 0.00 0.00 0.00 0.00 47.33 47.37 1qsh h GLY 25 CO 0.04 0.06 0.42 0.00 0.00 0.00 0.00 176.54 177.06 1qsh h ALA 26 N 1.13 1.23 -0.36 3.60 0.00 -1.24 -1.26 119.26 122.36 1qsh h ALA 26 Ca 0.10 -0.13 -0.16 0.00 0.00 0.00 0.00 54.91 54.72 1qsh h ALA 26 Cb 0.04 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.50 1qsh h ALA 26 CO -0.08 0.61 -0.41 1.49 0.00 0.00 0.00 179.25 180.86 1qsh h GLU 27 N 1.13 0.89 -0.81 0.00 4.81 -1.03 -1.94 114.58 117.62 1qsh h GLU 27 Ca 0.28 -0.48 -0.03 0.00 -0.13 0.00 0.00 59.36 59.00 1qsh h GLU 27 Cb 0.05 0.02 -0.04 0.00 0.63 0.00 0.00 28.75 29.42 1qsh h GLU 27 CO -0.04 1.12 0.39 0.00 -0.73 0.00 0.00 179.01 179.75 1qsh h ALA 28 N 0.81 1.15 -0.24 2.92 0.00 -0.50 0.34 119.26 123.74 1qsh h ALA 28 Ca 0.05 -0.16 -0.02 0.00 0.00 0.00 0.00 54.91 54.79 1qsh h ALA 28 Cb 0.99 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.45 1qsh h ALA 28 CO 0.10 0.64 0.09 -0.07 0.00 0.00 0.00 179.25 180.01 1qsh h LEU 29 N 1.16 0.34 -0.92 0.00 3.38 -0.98 -1.43 115.31 116.86 1qsh h LEU 29 Ca 0.28 -0.18 0.12 0.00 0.09 0.00 0.00 57.88 58.19 1qsh h LEU 29 Cb 0.12 -0.09 -0.08 0.00 0.09 0.00 0.00 40.66 40.70 1qsh h LEU 29 CO -0.03 0.43 0.55 -0.08 0.09 0.00 0.00 178.44 179.39 1qsh h GLU 30 N 0.23 0.84 -0.63 1.13 4.81 -1.05 0.13 114.58 120.04 1qsh h GLU 30 Ca 0.08 -0.05 -0.04 0.00 -0.13 0.00 0.00 59.36 59.21 1qsh h GLU 30 Cb 0.20 -0.19 -0.03 0.00 0.63 0.00 0.00 28.75 29.36 1qsh h GLU 30 CO -0.01 0.56 0.22 0.00 -0.73 0.00 0.00 179.01 179.05 1qsh h ARG 31 N 0.86 0.96 0.43 1.92 3.08 -0.52 -1.93 114.38 119.19 1qsh h ARG 31 Ca 0.46 -0.19 -0.02 0.00 0.07 0.00 0.00 59.98 60.30 1qsh h ARG 31 Cb 0.48 -0.15 0.00 0.00 0.08 0.00 0.00 29.97 30.39 1qsh h ARG 31 CO -0.28 0.83 -0.21 1.98 -1.07 0.00 0.00 179.97 181.23 1qsh h MET 32 N 0.89 -0.56 -0.89 0.04 4.05 -0.25 0.11 114.93 118.31 1qsh h MET 32 Ca 0.21 0.04 0.11 0.00 -0.28 0.00 0.00 59.70 59.77 1qsh h MET 32 Cb 0.25 0.13 -0.07 0.00 -0.80 0.00 0.00 31.60 31.12 1qsh h MET 32 CO -0.01 -0.33 0.58 0.74 0.23 0.00 0.00 176.91 178.11 1qsh h PHE 33 N -0.66 0.93 -0.01 1.39 0.04 -0.67 0.26 116.94 118.21 1qsh h PHE 33 Ca -0.06 0.03 -0.11 0.00 2.80 0.00 0.00 57.97 60.62 1qsh h PHE 33 Cb 0.49 -0.30 0.01 0.00 2.20 0.00 0.00 35.95 38.35 1qsh h PHE 33 CO -0.03 0.40 -0.44 -0.07 -0.60 0.00 0.00 178.31 177.58 1qsh h LEU 34 N 0.84 0.41 -0.11 1.54 3.38 -1.22 -3.28 115.31 116.87 1qsh h LEU 34 Ca 0.43 -0.75 -0.24 0.00 0.09 0.00 0.00 57.88 57.41 1qsh h LEU 34 Cb 0.49 -0.12 0.00 0.00 0.09 0.00 0.00 40.66 41.12 1qsh h LEU 34 CO -0.19 1.10 -1.01 0.28 0.09 0.00 0.00 178.44 178.71 1qsh h SER 35 N -0.25 0.52 -2.68 -0.43 0.02 -0.47 -3.39 113.55 106.88 1qsh h SER 35 Ca -0.05 -0.45 -0.60 0.00 -0.84 0.00 0.00 61.79 59.85 1qsh h SER 35 Cb 1.16 -0.16 -0.40 0.00 0.14 0.00 0.00 62.40 63.13 1qsh h SER 35 CO 0.09 1.26 -0.75 0.49 -1.14 0.00 0.00 176.83 176.78 1qsh n PHE 36 N -3.71 1.66 0.24 3.45 3.01 0.87 -4.98 117.46 118.01 1qsh n PHE 36 Ca -0.07 -3.91 0.17 0.00 1.01 0.00 0.00 57.45 54.65 1qsh n PHE 36 Cb 0.88 -0.30 0.88 0.00 -0.01 0.00 0.00 39.48 40.92 1qsh n PHE 36 CO 0.00 0.00 0.00 -1.35 1.01 0.00 0.00 176.76 176.42 1qsh h PRO 37 N 5.24 0.00 0.00 -1.08 0.11 -1.74 -0.61 132.00 133.93 1qsh h PRO 37 Ca 0.19 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.30 1qsh h PRO 37 Cb 0.80 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.91 1qsh h PRO 37 CO 0.60 0.00 0.00 1.79 -0.21 0.00 0.00 178.00 180.18 1qsh h THR 38 N 0.00 0.00 0.00 -1.15 1.35 -1.91 -1.82 112.91 109.38 1qsh h THR 38 Ca 0.06 -0.29 0.00 0.00 -0.55 0.00 0.00 66.41 65.63 1qsh h THR 38 Cb 0.36 1.28 0.00 0.00 -1.73 0.00 0.00 68.15 68.06 1qsh h THR 38 CO -0.00 0.00 0.00 0.35 -0.25 0.00 0.00 175.52 175.62 1qsh n THR 39 N -3.07 0.89 0.28 6.82 -2.24 -0.24 -2.19 114.28 114.53 1qsh n THR 39 Ca -0.01 0.24 0.17 0.00 -2.27 0.00 0.00 64.05 62.18 1qsh n THR 39 Cb 0.20 -1.11 0.73 0.00 -2.10 0.00 0.00 70.33 68.05 1qsh n THR 39 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 1qsh h LYS 40 N 0.00 0.00 -0.08 -0.78 1.57 -1.53 -3.03 116.57 112.73 1qsh h LYS 40 Ca 0.00 0.00 0.02 0.00 -1.87 0.00 0.00 60.65 58.80 1qsh h LYS 40 Cb 0.32 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.63 1qsh h LYS 40 CO 0.00 0.04 0.13 1.79 -0.57 0.00 0.00 179.45 180.84 1qsh h THR 41 N 0.00 0.29 0.00 -0.16 1.35 -1.63 -1.27 112.91 111.50 1qsh h THR 41 Ca -0.00 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.86 1qsh h THR 41 Cb 0.46 0.89 0.00 0.00 -1.73 0.00 0.00 68.15 67.77 1qsh h THR 41 CO 0.00 0.00 -0.34 -1.22 -0.25 0.00 0.00 175.52 173.71 1qsh n TYR 42 N -3.50 0.43 -2.06 4.73 4.01 -1.14 -4.34 117.16 115.29 1qsh n TYR 42 Ca -0.01 0.12 -0.25 0.00 -0.16 0.00 0.00 57.90 57.60 1qsh n TYR 42 Cb 0.22 -0.61 0.02 0.00 -0.31 0.00 0.00 39.34 38.66 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 -1.91 2.87 0.38 -0.72 3.01 -0.48 -4.84 117.46 115.76 1qsh n PHE 43 Ca 0.05 -2.38 0.11 0.00 1.01 0.00 0.00 57.45 56.23 1qsh n PHE 43 Cb 0.40 -0.36 0.46 0.00 -0.01 0.00 0.00 39.48 39.97 1qsh n PHE 43 CO 0.00 0.00 0.00 -0.35 1.01 0.00 0.00 176.76 177.42 1qsh n PRO 44 N -0.68 0.15 -0.11 -1.08 -0.04 -1.24 -2.08 135.00 129.92 1qsh n PRO 44 Ca 0.44 0.42 0.11 0.00 -0.04 0.00 0.00 63.50 64.44 1qsh n PRO 44 Cb 0.91 -1.81 0.30 0.00 -0.04 0.00 0.00 33.50 32.85 1qsh n PRO 44 CO 0.00 0.00 0.00 -2.39 -0.04 0.00 0.00 175.50 173.07 1qsh n HIS 45 N -2.10 0.29 -4.15 0.54 1.44 -1.26 -4.92 115.22 105.05 1qsh n HIS 45 Ca 0.02 -0.14 -0.30 0.00 -2.01 0.00 0.00 57.72 55.29 1qsh n HIS 45 Cb 0.19 0.00 -0.08 0.00 0.12 0.00 0.00 29.99 30.22 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 -1.71 2.94 -0.35 -1.40 2.99 -0.88 -5.07 117.98 114.49 1qsh s PHE 46 Ca 0.35 -0.06 -0.24 0.00 0.00 0.00 0.00 56.93 56.98 1qsh s PHE 46 Cb 0.20 -1.50 0.01 0.00 0.00 0.00 0.00 43.02 41.73 1qsh s PHE 46 CO 0.29 0.48 0.83 0.34 -0.00 0.00 0.00 175.22 177.16 1qsh s ASP 47 N -2.38 6.61 -0.06 1.36 2.15 -1.26 -4.88 116.67 118.21 1qsh s ASP 47 Ca 0.25 0.48 0.15 0.00 0.43 0.00 0.00 52.55 53.87 1qsh s ASP 47 Cb -0.11 -2.42 0.54 0.00 -0.30 0.00 0.00 42.92 40.62 1qsh s ASP 47 CO 0.18 -0.75 1.42 0.18 -0.17 0.00 0.00 175.17 176.03 1qsh n LEU 48 N 6.49 3.51 -4.77 -1.34 4.77 -1.26 -4.48 117.00 119.92 1qsh n LEU 48 Ca 0.04 -1.77 -0.35 0.00 -0.03 0.00 0.00 56.01 53.91 1qsh n LEU 48 Cb 0.48 -0.46 0.02 0.00 -2.33 0.00 0.00 43.42 41.13 1qsh n LEU 48 CO 0.54 0.68 0.78 -0.94 -1.33 0.00 0.00 177.39 177.13 1qsh s SER 49 N -0.87 5.50 0.08 -1.43 1.04 -1.26 -4.91 113.70 111.86 1qsh s SER 49 Ca 0.39 2.17 -0.35 0.00 0.48 0.00 0.00 55.95 58.64 1qsh s SER 49 Cb 0.23 -2.58 -0.14 0.00 0.10 0.00 0.00 66.02 63.64 1qsh s SER 49 CO 0.21 -1.37 1.61 1.57 0.98 0.00 0.00 173.24 176.24 1qsh n HIS 50 N -1.59 2.15 -1.13 5.02 -0.00 -1.26 -1.55 115.22 116.86 1qsh n HIS 50 Ca 0.12 0.29 -0.05 0.00 0.46 0.00 0.00 57.72 58.54 1qsh n HIS 50 Cb 0.51 -2.53 -0.02 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 3.50 0.74 3.75 1.57 0.00 -1.26 -5.01 105.19 108.47 1qsh n GLY 51 Ca 0.19 -0.73 -0.37 0.00 0.00 0.00 0.00 46.02 45.11 1qsh n GLY 51 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1qsh s SER 52 N -2.83 5.18 0.36 1.61 1.04 -0.60 -4.84 113.70 113.63 1qsh s SER 52 Ca 0.00 2.49 0.03 0.00 0.48 0.00 0.00 55.95 58.95 1qsh s SER 52 Cb 0.00 -2.61 0.67 0.00 0.10 0.00 0.00 66.02 64.18 1qsh s SER 52 CO 0.00 -1.60 2.01 0.00 0.98 0.00 0.00 173.24 174.63 1qsh h ALA 53 N 1.03 1.56 -0.43 5.32 0.00 -1.91 -1.54 119.26 123.29 1qsh h ALA 53 Ca -0.51 -0.05 -0.04 0.00 0.00 0.00 0.00 54.91 54.32 1qsh h ALA 53 Cb 1.30 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.83 1qsh h ALA 53 CO 0.56 0.40 0.11 1.96 0.00 0.00 0.00 179.25 182.27 1qsh h GLN 54 N 0.80 0.69 -0.29 0.00 4.20 -1.90 0.14 115.11 118.76 1qsh h GLN 54 Ca 0.22 -0.17 -0.05 0.00 0.06 0.00 0.00 58.65 58.71 1qsh h GLN 54 Cb -0.08 -0.09 -0.01 0.00 0.30 0.00 0.00 27.48 27.60 1qsh h GLN 54 CO -0.05 0.70 -0.00 0.28 -0.67 0.00 0.00 178.83 179.09 1qsh h VAL 55 N 0.56 1.26 -0.47 -0.54 2.07 -1.72 -0.43 116.25 116.98 1qsh h VAL 55 Ca 0.14 -0.94 0.01 0.00 0.82 0.00 0.00 66.70 66.72 1qsh h VAL 55 Cb 0.32 1.29 -0.03 0.00 -1.52 0.00 0.00 31.29 31.35 1qsh h VAL 55 CO 0.00 0.30 0.30 0.11 0.02 0.00 0.00 177.57 178.31 1qsh h LYS 56 N 0.31 0.59 -0.43 1.57 1.57 -1.15 0.15 116.57 119.18 1qsh h LYS 56 Ca 0.08 -0.04 -0.03 0.00 -1.87 0.00 0.00 60.65 58.80 1qsh h LYS 56 Cb 0.44 -0.13 -0.02 0.00 0.08 0.00 0.00 32.23 32.60 1qsh h LYS 56 CO 0.02 0.39 0.16 0.78 -0.57 0.00 0.00 179.45 180.23 1qsh h GLY 57 N 0.61 0.70 1.08 3.86 0.00 -0.60 -1.52 103.07 107.20 1qsh h GLY 57 Ca 0.18 -0.40 -0.09 0.00 0.00 0.00 0.00 47.33 47.02 1qsh h GLY 57 CO -0.05 0.37 0.05 0.84 0.00 0.00 0.00 176.54 177.75 1qsh h HIS 58 N 0.55 1.19 -0.96 5.60 -0.00 -0.81 -2.19 115.15 118.52 1qsh h HIS 58 Ca 0.14 -0.19 0.06 0.00 -0.00 0.00 0.00 60.37 60.39 1qsh h HIS 58 Cb 0.22 -0.32 -0.06 0.00 -0.00 0.00 0.00 27.41 27.25 1qsh h HIS 58 CO 0.01 1.02 0.63 0.78 -0.00 0.00 0.00 177.93 180.36 1qsh h GLY 59 N 1.02 1.44 0.97 5.26 0.00 -0.45 -0.94 103.07 110.36 1qsh h GLY 59 Ca 0.19 -0.45 -0.06 0.00 0.00 0.00 0.00 47.33 47.01 1qsh h GLY 59 CO 0.02 0.33 0.07 1.70 0.00 0.00 0.00 176.54 178.66 1qsh h LYS 60 N 1.13 0.77 -0.56 4.80 3.64 -0.94 -0.92 116.57 124.49 1qsh h LYS 60 Ca 0.41 -0.21 -0.07 0.00 -1.27 0.00 0.00 60.65 59.51 1qsh h LYS 60 Cb 0.16 -0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 31.87 1qsh h LYS 60 CO -0.16 0.79 0.07 0.87 -2.27 0.00 0.00 179.45 178.75 1qsh h LYS 61 N 0.63 0.94 -0.38 1.90 1.57 -0.73 -0.44 116.57 120.06 1qsh h LYS 61 Ca 0.14 -0.27 -0.03 0.00 -1.87 0.00 0.00 60.65 58.62 1qsh h LYS 61 Cb 0.40 -0.10 -0.02 0.00 0.08 0.00 0.00 32.23 32.59 1qsh h LYS 61 CO 0.01 0.92 0.12 0.28 -0.57 0.00 0.00 179.45 180.20 1qsh h VAL 62 N 0.83 1.21 -0.59 0.50 2.07 -1.11 -1.61 116.25 117.55 1qsh h VAL 62 Ca 0.17 -0.70 -0.02 0.00 0.82 0.00 0.00 66.70 66.96 1qsh h VAL 62 Cb 0.45 0.95 -0.03 0.00 -1.52 0.00 0.00 31.29 31.14 1qsh h VAL 62 CO 0.02 0.25 0.30 0.00 0.02 0.00 0.00 177.57 178.15 1qsh h ALA 63 N 0.96 0.76 -0.78 1.67 0.00 -0.98 -1.78 119.26 119.12 1qsh h ALA 63 Ca 0.12 -0.12 0.01 0.00 0.00 0.00 0.00 54.91 54.92 1qsh h ALA 63 Cb 0.26 -0.24 -0.04 0.00 0.00 0.00 0.00 17.79 17.77 1qsh h ALA 63 CO -0.00 0.31 0.52 -0.44 0.00 0.00 0.00 179.25 179.64 1qsh h ASP 64 N 0.81 0.89 -0.83 0.00 3.32 -0.88 -0.05 116.42 119.67 1qsh h ASP 64 Ca 0.21 -0.02 -0.03 0.00 0.02 0.00 0.00 57.03 57.21 1qsh h ASP 64 Cb 0.09 -0.22 -0.04 0.00 0.22 0.00 0.00 39.33 39.38 1qsh h ASP 64 CO -0.03 0.64 0.42 0.00 -1.72 0.00 0.00 179.24 178.55 1qsh h ALA 65 N 1.29 1.15 -0.33 3.45 0.00 -1.00 -1.10 119.26 122.72 1qsh h ALA 65 Ca 0.29 -0.15 -0.13 0.00 0.00 0.00 0.00 54.91 54.91 1qsh h ALA 65 Cb -0.11 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 17.34 1qsh h ALA 65 CO -0.07 0.65 -0.33 -0.07 0.00 0.00 0.00 179.25 179.43 1qsh h LEU 66 N 1.19 0.77 -0.80 0.00 3.38 -0.69 -1.29 115.31 117.87 1qsh h LEU 66 Ca 0.29 -0.32 -0.01 0.00 0.09 0.00 0.00 57.88 57.93 1qsh h LEU 66 Cb 0.10 -0.21 -0.04 0.00 0.09 0.00 0.00 40.66 40.59 1qsh h LEU 66 CO -0.04 1.04 0.46 0.74 0.09 0.00 0.00 178.44 180.73 1qsh h THR 67 N 0.62 1.23 -0.22 0.22 2.02 -0.68 0.72 112.91 116.81 1qsh h THR 67 Ca 0.07 -0.54 0.01 0.00 0.77 0.00 0.00 66.41 66.71 1qsh h THR 67 Cb 0.86 0.14 -0.02 0.00 -1.74 0.00 0.00 68.15 67.39 1qsh h THR 67 CO 0.08 0.25 0.11 -1.13 0.37 0.00 0.00 175.52 175.19 1qsh h ASN 68 N 1.10 0.16 -0.83 4.18 -1.24 -0.95 0.74 115.58 118.74 1qsh h ASN 68 Ca 0.28 0.01 -0.03 0.00 0.71 0.00 0.00 56.30 57.28 1qsh h ASN 68 Cb -0.00 -0.02 -0.04 0.00 0.73 0.00 0.00 38.32 38.99 1qsh h ASN 68 CO -0.05 0.12 0.41 0.00 -1.29 0.00 0.00 177.43 176.62 1qsh h ALA 69 N 1.12 1.07 -0.58 1.57 0.00 -0.58 0.87 119.26 122.73 1qsh h ALA 69 Ca 0.09 -0.16 -0.05 0.00 0.00 0.00 0.00 54.91 54.79 1qsh h ALA 69 Cb 0.03 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 17.46 1qsh h ALA 69 CO -0.07 0.63 0.16 0.28 0.00 0.00 0.00 179.25 180.26 1qsh h VAL 70 N 1.18 1.24 -0.25 0.00 2.07 -0.47 0.41 116.25 120.44 1qsh h VAL 70 Ca 0.29 -0.85 -0.03 0.00 0.82 0.00 0.00 66.70 66.93 1qsh h VAL 70 Cb 0.11 0.70 -0.01 0.00 -1.52 0.00 0.00 31.29 30.57 1qsh h VAL 70 CO -0.04 0.32 0.02 0.00 0.02 0.00 0.00 177.57 177.89 1qsh h ALA 71 N 1.04 1.57 -1.01 1.67 0.00 -0.20 -2.98 119.26 119.36 1qsh h ALA 71 Ca 0.18 -0.14 -0.54 0.00 0.00 0.00 0.00 54.91 54.42 1qsh h ALA 71 Cb 0.31 -0.11 -0.42 0.00 0.00 0.00 0.00 17.79 17.56 1qsh h ALA 71 CO -0.00 0.32 -0.82 0.72 0.00 0.00 0.00 179.25 179.46 1qsh n HIS 72 N -4.35 2.82 0.00 0.00 8.25 0.24 -4.87 115.22 117.31 1qsh n HIS 72 Ca 0.01 -2.55 0.14 0.00 -0.26 0.00 0.00 57.72 55.06 1qsh n HIS 72 Cb 0.19 -0.24 0.59 0.00 1.12 0.00 0.00 29.99 31.64 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 2.57 0.86 0.00 1.59 3.04 -0.76 -1.20 116.25 122.34 1qsh h VAL 73 Ca 0.29 -0.07 0.00 0.00 -1.01 0.00 0.00 66.70 65.92 1qsh h VAL 73 Cb 1.29 0.64 0.00 0.00 -2.01 0.00 0.00 31.29 31.21 1qsh h VAL 73 CO 0.74 0.04 0.00 0.47 -1.01 0.00 0.00 177.57 177.81 1qsh n ASP 74 N -4.45 0.22 -2.85 3.17 8.00 -1.26 -3.87 116.55 115.51 1qsh n ASP 74 Ca 0.08 0.53 -0.12 0.00 0.71 0.00 0.00 54.79 55.98 1qsh n ASP 74 Cb 0.40 -0.58 0.02 0.00 -0.02 0.00 0.00 41.12 40.93 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 -1.71 0.90 -0.24 -2.24 2.03 -0.48 -5.00 116.55 109.80 1qsh n ASP 75 Ca 0.06 -2.84 -0.05 0.00 0.52 0.00 0.00 54.79 52.48 1qsh n ASP 75 Cb 0.31 -0.39 0.06 0.00 -0.72 0.00 0.00 41.12 40.38 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 2.94 0.88 -0.82 -0.67 2.86 -1.60 -2.56 114.93 115.97 1qsh h MET 76 Ca -0.04 -0.05 0.12 0.00 -2.06 0.00 0.00 59.70 57.67 1qsh h MET 76 Cb 1.11 -0.20 -0.08 0.00 0.06 0.00 0.00 31.60 32.49 1qsh h MET 76 CO 0.46 0.58 0.43 -1.35 1.06 0.00 0.00 176.91 178.09 1qsh h PRO 77 N 0.90 0.65 0.09 -0.22 0.11 -1.94 0.17 132.00 131.77 1qsh h PRO 77 Ca 0.25 -0.04 -0.00 0.00 0.11 0.00 0.00 66.00 66.32 1qsh h PRO 77 Cb -0.08 -0.15 0.00 0.00 0.11 0.00 0.00 31.00 30.88 1qsh h PRO 77 CO -0.06 0.43 -0.05 -0.91 -0.21 0.00 0.00 178.00 177.20 1qsh h ASN 78 N 0.67 -0.11 -0.82 -2.05 -0.26 -1.93 -2.54 115.58 108.55 1qsh h ASN 78 Ca 0.42 -0.30 0.06 0.00 -0.56 0.00 0.00 56.30 55.92 1qsh h ASN 78 Cb 0.52 0.03 -0.06 0.00 -1.06 0.00 0.00 38.32 37.74 1qsh h ASN 78 CO -0.31 0.25 0.50 0.00 -1.06 0.00 0.00 177.43 176.81 1qsh h ALA 79 N 0.37 1.12 -0.67 -0.83 0.00 -1.04 -2.88 119.26 115.33 1qsh h ALA 79 Ca -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1qsh h ALA 79 Cb 0.40 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 17.98 1qsh h ALA 79 CO 0.02 0.23 0.00 1.28 0.00 0.00 0.00 179.25 180.78 1qsh n LEU 80 N -4.66 4.67 -0.18 0.00 4.77 0.01 -4.73 117.00 116.88 1qsh n LEU 80 Ca 0.12 -2.35 -0.05 0.00 -0.03 0.00 0.00 56.01 53.69 1qsh n LEU 80 Cb 0.18 -0.57 0.01 0.00 -2.33 0.00 0.00 43.42 40.70 1qsh n LEU 80 CO 0.30 0.84 0.65 -1.28 -1.33 0.00 0.00 177.39 176.57 1qsh h SER 81 N 4.18 -1.06 -0.97 -1.43 0.87 -1.22 -0.30 113.55 113.62 1qsh h SER 81 Ca 0.00 0.21 0.02 0.00 -1.23 0.00 0.00 61.79 60.79 1qsh h SER 81 Cb 1.39 0.53 -0.05 0.00 -0.44 0.00 0.00 62.40 63.83 1qsh h SER 81 CO 0.20 -0.30 0.64 0.00 -0.53 0.00 0.00 176.83 176.84 1qsh h ALA 82 N 1.00 1.33 -0.14 6.23 0.00 -1.85 -1.48 119.26 124.36 1qsh h ALA 82 Ca 0.22 -0.06 -0.16 0.00 0.00 0.00 0.00 54.91 54.91 1qsh h ALA 82 Cb 0.54 -0.38 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 1qsh h ALA 82 CO -0.63 0.61 -0.60 1.25 0.00 0.00 0.00 179.25 179.88 1qsh h LEU 83 N 1.29 0.52 -0.47 0.00 5.85 -1.71 -1.51 115.31 119.27 1qsh h LEU 83 Ca 0.37 -0.29 -0.11 0.00 0.84 0.00 0.00 57.88 58.68 1qsh h LEU 83 Cb -0.11 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 40.76 1qsh h LEU 83 CO -0.09 0.99 -0.15 0.77 -0.34 0.00 0.00 178.44 179.63 1qsh h SER 84 N 0.34 0.95 -0.16 1.25 4.64 -0.80 -0.18 113.55 119.59 1qsh h SER 84 Ca -0.00 -0.37 -0.01 0.00 -0.47 0.00 0.00 61.79 60.94 1qsh h SER 84 Cb 1.14 -0.26 -0.01 0.00 -0.31 0.00 0.00 62.40 62.96 1qsh h SER 84 CO 0.11 1.11 0.07 0.44 -0.87 0.00 0.00 176.83 177.69 1qsh h ASP 85 N 0.78 0.22 -0.53 4.97 3.32 -1.12 -0.83 116.42 123.24 1qsh h ASP 85 Ca 0.12 -0.14 0.08 0.00 0.02 0.00 0.00 57.03 57.11 1qsh h ASP 85 Cb 0.71 -0.06 -0.07 0.00 0.22 0.00 0.00 39.33 40.13 1qsh h ASP 85 CO 0.05 0.30 0.15 0.25 -1.72 0.00 0.00 179.24 178.27 1qsh h LEU 86 N 0.13 0.10 -0.36 1.55 5.85 -1.04 0.31 115.31 121.85 1qsh h LEU 86 Ca 0.06 0.08 -0.19 0.00 0.84 0.00 0.00 57.88 58.67 1qsh h LEU 86 Cb 0.14 0.09 -0.00 0.00 0.37 0.00 0.00 40.66 41.26 1qsh h LEU 86 CO -0.01 0.08 -0.70 0.45 -0.34 0.00 0.00 178.44 177.92 1qsh h HIS 87 N 0.31 0.72 -0.16 1.25 3.86 -0.93 -1.00 115.15 119.20 1qsh h HIS 87 Ca 0.26 -0.31 -0.22 0.00 -1.16 0.00 0.00 60.37 58.95 1qsh h HIS 87 Cb 0.33 -0.12 0.01 0.00 1.06 0.00 0.00 27.41 28.69 1qsh h HIS 87 CO -0.20 1.08 -0.76 0.00 0.86 0.00 0.00 177.93 178.91 1qsh h ALA 88 N 0.84 0.35 0.00 2.45 0.00 -0.76 0.15 119.26 122.30 1qsh h ALA 88 Ca -0.03 -0.60 -0.03 0.00 0.00 0.00 0.00 54.91 54.26 1qsh h ALA 88 Cb 1.28 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.05 1qsh h ALA 88 CO 0.13 0.69 -1.89 0.72 0.00 0.00 0.00 179.25 178.90 1qsh n HIS 89 N -3.93 0.00 0.01 0.00 8.25 0.10 -4.57 115.22 115.08 1qsh n HIS 89 Ca -0.07 0.00 -0.01 0.00 -0.26 0.00 0.00 57.72 57.38 1qsh n HIS 89 Cb 0.74 -0.47 -0.00 0.00 1.12 0.00 0.00 29.99 31.37 1qsh n HIS 89 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1qsh n LYS 90 N -2.20 0.08 -0.09 -0.41 4.76 -0.76 -4.85 118.16 114.69 1qsh n LYS 90 Ca -0.06 0.03 -0.10 0.00 -2.87 0.00 0.00 58.31 55.31 1qsh n LYS 90 Cb 0.54 -0.47 -0.03 0.00 -1.84 0.00 0.00 35.03 33.23 1qsh n LYS 90 CO 0.00 0.00 0.00 -0.07 -1.37 0.00 0.00 177.40 175.96 1qsh h LEU 91 N -0.15 0.41 -2.34 -0.35 3.38 -1.33 -3.47 115.31 111.46 1qsh h LEU 91 Ca 0.00 -0.20 -0.45 0.00 0.09 0.00 0.00 57.88 57.32 1qsh h LEU 91 Cb 0.15 -0.11 0.03 0.00 0.09 0.00 0.00 40.66 40.82 1qsh h LEU 91 CO 0.00 0.50 -0.89 0.54 0.09 0.00 0.00 178.44 178.68 1qsh n ARG 92 N -4.72 -2.99 -2.54 1.13 1.74 0.54 -4.94 116.66 104.88 1qsh n ARG 92 Ca -0.02 0.49 -0.42 0.00 -0.77 0.00 0.00 57.85 57.13 1qsh n ARG 92 Cb 0.16 -4.60 -0.03 0.00 -1.02 0.00 0.00 32.46 26.96 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 -3.70 4.37 0.33 1.55 1.01 -1.26 -4.97 120.40 117.74 1qsh s VAL 93 Ca 0.18 1.70 -0.29 0.00 0.00 0.00 0.00 61.98 63.57 1qsh s VAL 93 Cb -0.06 -4.09 -0.12 0.00 0.00 0.00 0.00 36.38 32.11 1qsh s VAL 93 CO 0.85 0.12 1.45 -0.67 0.00 0.00 0.00 175.10 176.85 1qsh n ASP 94 N 4.02 3.38 0.06 3.32 2.03 -1.26 -4.83 116.55 123.28 1qsh n ASP 94 Ca 0.08 1.19 0.20 0.00 0.52 0.00 0.00 54.79 56.78 1qsh n ASP 94 Cb 0.48 -1.55 0.73 0.00 -0.72 0.00 0.00 41.12 40.06 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 3.46 0.00 -0.42 -0.67 0.11 -1.99 -2.34 132.00 130.15 1qsh h PRO 95 Ca -0.48 0.00 0.04 0.00 0.11 0.00 0.00 66.00 65.68 1qsh h PRO 95 Cb 1.25 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.34 1qsh h PRO 95 CO 0.69 0.00 0.28 -0.24 -0.21 0.00 0.00 178.00 178.52 1qsh h VAL 96 N 0.00 1.00 0.00 3.15 3.04 -2.03 -2.13 116.25 119.27 1qsh h VAL 96 Ca 0.21 -0.13 -0.02 0.00 -1.01 0.00 0.00 66.70 65.75 1qsh h VAL 96 Cb 0.96 0.57 -0.00 0.00 -2.01 0.00 0.00 31.29 30.81 1qsh h VAL 96 CO -0.00 0.07 -0.07 0.78 -1.01 0.00 0.00 177.57 177.33 1qsh h ASN 97 N 0.39 0.00 -0.51 3.17 2.35 -1.78 -2.57 115.58 116.62 1qsh h ASN 97 Ca 0.18 0.00 -0.07 0.00 -0.55 0.00 0.00 56.30 55.86 1qsh h ASN 97 Cb 0.22 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.56 1qsh h ASN 97 CO -0.04 0.07 0.09 -0.26 -1.65 0.00 0.00 177.43 175.64 1qsh h PHE 98 N 0.00 0.95 -0.84 1.19 0.04 -1.56 -1.77 116.94 114.96 1qsh h PHE 98 Ca -0.00 -0.11 -0.02 0.00 2.80 0.00 0.00 57.97 60.63 1qsh h PHE 98 Cb 0.17 -0.27 -0.04 0.00 2.20 0.00 0.00 35.95 38.01 1qsh h PHE 98 CO 0.00 0.82 0.44 0.87 -0.60 0.00 0.00 178.31 179.84 1qsh h LYS 99 N 0.86 1.18 -0.11 1.51 1.57 -1.60 1.00 116.57 120.98 1qsh h LYS 99 Ca 0.18 -0.15 -0.04 0.00 -1.87 0.00 0.00 60.65 58.77 1qsh h LYS 99 Cb 0.39 -0.23 -0.00 0.00 0.08 0.00 0.00 32.23 32.47 1qsh h LYS 99 CO 0.01 0.88 -0.10 -0.07 -0.57 0.00 0.00 179.45 179.59 1qsh h LEU 100 N 1.18 0.27 -0.74 2.94 3.38 -1.45 -2.02 115.31 118.88 1qsh h LEU 100 Ca 0.29 -0.48 -0.02 0.00 0.09 0.00 0.00 57.88 57.76 1qsh h LEU 100 Cb 0.06 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 40.70 1qsh h LEU 100 CO -0.04 0.70 0.37 0.25 0.09 0.00 0.00 178.44 179.80 1qsh h LEU 101 N -0.15 0.95 -0.87 1.67 5.85 -1.19 -1.15 115.31 120.43 1qsh h LEU 101 Ca 0.02 -0.12 0.07 0.00 0.84 0.00 0.00 57.88 58.68 1qsh h LEU 101 Cb 0.62 -0.24 -0.06 0.00 0.37 0.00 0.00 40.66 41.34 1qsh h LEU 101 CO 0.03 0.80 0.53 0.28 -0.34 0.00 0.00 178.44 179.74 1qsh h SER 102 N 1.03 0.83 -0.25 1.25 0.02 -0.66 0.33 113.55 116.10 1qsh h SER 102 Ca 0.26 0.02 -0.01 0.00 -0.84 0.00 0.00 61.79 61.21 1qsh h SER 102 Cb 0.09 -0.15 -0.01 0.00 0.14 0.00 0.00 62.40 62.47 1qsh h SER 102 CO -0.04 0.52 0.10 -0.74 -1.14 0.00 0.00 176.83 175.54 1qsh h HIS 103 N 0.96 0.38 -0.49 3.45 -0.00 -1.18 -0.94 115.15 117.32 1qsh h HIS 103 Ca 0.39 -0.03 -0.07 0.00 -0.00 0.00 0.00 60.37 60.66 1qsh h HIS 103 Cb 0.21 -0.11 -0.02 0.00 -0.00 0.00 0.00 27.41 27.49 1qsh h HIS 103 CO -0.03 0.39 0.04 0.00 -0.00 0.00 0.00 177.93 178.32 1qsh h LEU 105 N 0.75 1.04 -0.16 0.00 3.38 -0.77 -1.73 115.31 117.82 1qsh h LEU 105 Ca 0.15 -0.17 0.00 0.00 0.09 0.00 0.00 57.88 57.95 1qsh h LEU 105 Cb 0.40 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.87 1qsh h LEU 105 CO 0.01 0.93 0.10 -0.07 0.09 0.00 0.00 178.44 179.50 1qsh h LEU 106 N 1.09 0.17 -0.39 1.67 3.38 -0.66 -0.44 115.31 120.12 1qsh h LEU 106 Ca 0.25 -0.00 0.01 0.00 0.09 0.00 0.00 57.88 58.23 1qsh h LEU 106 Cb 0.22 -0.04 -0.02 0.00 0.09 0.00 0.00 40.66 40.91 1qsh h LEU 106 CO -0.02 0.12 0.24 0.58 0.09 0.00 0.00 178.44 179.45 1qsh h VAL 107 N 0.21 1.06 -0.48 1.22 2.07 -1.13 -0.38 116.25 118.83 1qsh h VAL 107 Ca 0.06 -0.17 -0.00 0.00 0.82 0.00 0.00 66.70 67.41 1qsh h VAL 107 Cb -0.01 0.53 -0.02 0.00 -1.52 0.00 0.00 31.29 30.27 1qsh h VAL 107 CO -0.02 0.09 0.28 0.74 0.02 0.00 0.00 177.57 178.68 1qsh h THR 108 N 0.49 1.15 -0.50 2.57 2.02 -0.87 -1.56 112.91 116.21 1qsh h THR 108 Ca 0.15 -0.35 -0.06 0.00 0.77 0.00 0.00 66.41 66.92 1qsh h THR 108 Cb -0.02 0.52 -0.02 0.00 -1.74 0.00 0.00 68.15 66.89 1qsh h THR 108 CO -0.06 0.15 0.06 -0.07 0.37 0.00 0.00 175.52 175.98 1qsh h LEU 109 N 0.63 0.81 -0.92 2.58 3.38 -0.85 -2.35 115.31 118.60 1qsh h LEU 109 Ca 0.17 -0.27 0.06 0.00 0.09 0.00 0.00 57.88 57.93 1qsh h LEU 109 Cb 0.00 -0.22 -0.06 0.00 0.09 0.00 0.00 40.66 40.47 1qsh h LEU 109 CO -0.03 0.88 0.59 0.00 0.09 0.00 0.00 178.44 179.96 1qsh h ALA 110 N 0.96 1.27 0.00 1.53 0.00 -0.84 0.32 119.26 122.51 1qsh h ALA 110 Ca 0.15 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.04 1qsh h ALA 110 Cb 0.42 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 17.94 1qsh h ALA 110 CO 0.01 0.36 -0.01 0.00 0.00 0.00 0.00 179.25 179.62 1qsh h ALA 111 N 1.42 1.00 0.00 0.00 0.00 -0.95 -3.28 119.26 117.45 1qsh h ALA 111 Ca 0.40 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.30 1qsh h ALA 111 Cb 0.15 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.94 1qsh h ALA 111 CO -0.17 0.01 -1.40 0.72 0.00 0.00 0.00 179.25 178.41 1qsh n HIS 112 N -3.10 0.00 -3.33 0.00 -0.00 -0.71 -4.81 115.22 103.27 1qsh n HIS 112 Ca 0.01 0.00 -0.28 0.00 -0.00 0.00 0.00 57.72 57.45 1qsh n HIS 112 Cb 0.34 -0.22 -0.07 0.00 -0.00 0.00 0.00 29.99 30.03 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 -1.81 4.02 -0.15 2.41 4.77 0.10 -4.94 117.00 121.40 1qsh n LEU 113 Ca -0.02 -5.47 -0.06 0.00 -0.03 0.00 0.00 56.01 50.43 1qsh n LEU 113 Cb 0.27 -0.68 0.03 0.00 -2.33 0.00 0.00 43.42 40.71 1qsh n LEU 113 CO 0.23 2.09 1.03 1.55 -1.33 0.00 0.00 177.39 180.95 1qsh h PRO 114 N 4.05 0.50 -0.16 3.23 0.13 -1.84 -1.87 132.00 136.05 1qsh h PRO 114 Ca 0.19 -0.03 -0.19 0.00 -0.87 0.00 0.00 66.00 65.10 1qsh h PRO 114 Cb 0.63 -0.11 -0.00 0.00 0.13 0.00 0.00 31.00 31.65 1qsh h PRO 114 CO 0.86 0.33 -0.66 0.00 -0.23 0.00 0.00 178.00 178.30 1qsh h ALA 115 N 1.22 0.53 0.00 -0.56 0.00 -1.95 -3.34 119.26 115.15 1qsh h ALA 115 Ca 0.19 -0.56 0.00 0.00 0.00 0.00 0.00 54.91 54.54 1qsh h ALA 115 Cb 0.05 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.78 1qsh h ALA 115 CO -0.10 0.71 -0.62 0.93 0.00 0.00 0.00 179.25 180.16 1qsh h GLU 116 N 0.46 0.00 -3.00 0.00 3.07 -1.94 -3.41 114.58 109.75 1qsh h GLU 116 Ca -0.02 0.00 -0.73 0.00 -0.50 0.00 0.00 59.36 58.11 1qsh h GLU 116 Cb 1.25 0.00 -0.10 0.00 -0.84 0.00 0.00 28.75 29.06 1qsh h GLU 116 CO 0.13 0.00 2.60 0.34 -1.40 0.00 0.00 179.01 180.68 1qsh n PHE 117 N -2.19 2.71 -1.70 4.33 7.35 -0.72 -4.75 117.46 122.49 1qsh n PHE 117 Ca 0.03 -2.87 -0.29 0.00 -0.76 0.00 0.00 57.45 53.56 1qsh n PHE 117 Cb 0.45 -2.02 0.11 0.00 0.35 0.00 0.00 39.48 38.37 1qsh n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1qsh s THR 118 N 0.07 2.15 0.17 -2.13 -4.23 -1.26 -4.77 115.64 105.64 1qsh s THR 118 Ca 0.52 0.05 -0.15 0.00 -1.18 0.00 0.00 61.69 60.94 1qsh s THR 118 Cb 0.16 -2.91 0.06 0.00 1.34 0.00 0.00 72.50 71.14 1qsh s THR 118 CO -0.06 -0.06 1.75 -0.65 -0.54 0.00 0.00 174.62 175.05 1qsh h PRO 119 N -1.25 0.30 -0.79 3.99 0.11 -1.99 0.29 132.00 132.66 1qsh h PRO 119 Ca -0.48 -0.02 -0.00 0.00 0.11 0.00 0.00 66.00 65.61 1qsh h PRO 119 Cb 1.32 -0.07 -0.04 0.00 0.11 0.00 0.00 31.00 32.33 1qsh h PRO 119 CO 0.64 0.20 0.48 0.00 -0.21 0.00 0.00 178.00 179.11 1qsh h ALA 120 N 1.28 1.01 -0.25 -0.75 0.00 -1.97 -0.63 119.26 117.95 1qsh h ALA 120 Ca 0.20 -0.09 -0.09 0.00 0.00 0.00 0.00 54.91 54.92 1qsh h ALA 120 Cb 0.19 -0.32 -0.00 0.00 0.00 0.00 0.00 17.79 17.65 1qsh h ALA 120 CO -0.20 0.47 -0.21 0.28 0.00 0.00 0.00 179.25 179.59 1qsh h VAL 121 N 1.09 1.31 -0.32 0.00 2.07 -1.66 -1.68 116.25 117.06 1qsh h VAL 121 Ca 0.29 -1.36 0.06 0.00 0.82 0.00 0.00 66.70 66.50 1qsh h VAL 121 Cb -0.04 1.63 -0.05 0.00 -1.52 0.00 0.00 31.29 31.30 1qsh h VAL 121 CO -0.05 0.43 -0.02 -0.74 0.02 0.00 0.00 177.57 177.20 1qsh h HIS 122 N 0.31 -0.05 -0.33 1.57 6.17 -0.24 0.94 115.15 123.51 1qsh h HIS 122 Ca 0.05 0.02 0.01 0.00 0.71 0.00 0.00 60.37 61.16 1qsh h HIS 122 Cb 0.76 0.07 -0.02 0.00 2.52 0.00 0.00 27.41 30.74 1qsh h HIS 122 CO 0.07 -0.08 0.20 0.00 0.71 0.00 0.00 177.93 178.83 1qsh h ALA 123 N 1.28 0.42 -0.66 5.26 0.00 -0.94 -1.41 119.26 123.21 1qsh h ALA 123 Ca 0.15 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 55.03 1qsh h ALA 123 Cb 0.21 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.87 1qsh h ALA 123 CO -0.27 -0.16 0.30 0.77 0.00 0.00 0.00 179.25 179.89 1qsh h SER 124 N 0.40 0.88 -0.52 0.00 0.02 -0.90 -1.54 113.55 111.90 1qsh h SER 124 Ca 0.13 -0.14 -0.07 0.00 -0.84 0.00 0.00 61.79 60.87 1qsh h SER 124 Cb -0.01 -0.23 -0.02 0.00 0.14 0.00 0.00 62.40 62.29 1qsh h SER 124 CO -0.06 0.78 0.06 -0.07 -1.14 0.00 0.00 176.83 176.41 1qsh h LEU 125 N 0.92 0.84 -0.47 5.07 3.38 -0.55 -0.71 115.31 123.80 1qsh h LEU 125 Ca 0.23 -0.27 0.01 0.00 0.09 0.00 0.00 57.88 57.93 1qsh h LEU 125 Cb 0.14 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 40.64 1qsh h LEU 125 CO -0.03 0.91 0.30 -0.78 0.09 0.00 0.00 178.44 178.93 1qsh h ASP 126 N 0.75 0.51 -0.79 -0.43 3.58 -1.04 0.21 116.42 119.21 1qsh h ASP 126 Ca 0.15 -0.01 -0.05 0.00 0.42 0.00 0.00 57.03 57.55 1qsh h ASP 126 Cb 0.44 -0.12 -0.03 0.00 1.72 0.00 0.00 39.33 41.33 1qsh h ASP 126 CO 0.01 0.36 0.31 0.11 -2.88 0.00 0.00 179.24 177.16 1qsh h LYS 127 N 0.61 1.18 -0.37 0.28 1.57 -1.04 -1.45 116.57 117.36 1qsh h LYS 127 Ca 0.18 -0.22 -0.01 0.00 -1.87 0.00 0.00 60.65 58.73 1qsh h LYS 127 Cb -0.04 -0.19 -0.02 0.00 0.08 0.00 0.00 32.23 32.06 1qsh h LYS 127 CO -0.05 0.96 0.19 0.35 -0.57 0.00 0.00 179.45 180.33 1qsh h PHE 128 N 1.15 0.51 -0.34 -1.35 3.57 -0.51 0.60 116.94 120.57 1qsh h PHE 128 Ca 0.26 -0.02 -0.11 0.00 3.53 0.00 0.00 57.97 61.64 1qsh h PHE 128 Cb 0.22 -0.16 -0.01 0.00 2.79 0.00 0.00 35.95 38.78 1qsh h PHE 128 CO 0.02 0.41 -0.22 -0.07 -2.23 0.00 0.00 178.31 176.22 1qsh h LEU 129 N 0.46 0.67 -0.44 0.59 3.38 -0.33 -0.84 115.31 118.80 1qsh h LEU 129 Ca 0.13 -0.23 -0.00 0.00 0.09 0.00 0.00 57.88 57.86 1qsh h LEU 129 Cb 0.07 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 40.62 1qsh h LEU 129 CO -0.02 0.89 0.28 0.00 0.09 0.00 0.00 178.44 179.67 1qsh h ALA 130 N 1.17 0.57 -0.54 1.53 0.00 -0.87 -1.25 119.26 119.87 1qsh h ALA 130 Ca 0.08 -0.05 -0.02 0.00 0.00 0.00 0.00 54.91 54.92 1qsh h ALA 130 Cb 0.70 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.28 1qsh h ALA 130 CO 0.05 0.05 0.24 0.77 0.00 0.00 0.00 179.25 180.36 1qsh h SER 131 N 0.59 0.72 -0.55 0.00 0.02 -0.41 -1.90 113.55 112.02 1qsh h SER 131 Ca 0.16 -0.15 0.01 0.00 -0.84 0.00 0.00 61.79 60.97 1qsh h SER 131 Cb -0.02 -0.19 -0.03 0.00 0.14 0.00 0.00 62.40 62.31 1qsh h SER 131 CO -0.03 0.67 0.36 0.58 -1.14 0.00 0.00 176.83 177.27 1qsh h VAL 132 N 0.72 1.14 -0.77 2.27 2.07 -1.00 -1.11 116.25 119.57 1qsh h VAL 132 Ca 0.18 -0.26 -0.02 0.00 0.82 0.00 0.00 66.70 67.42 1qsh h VAL 132 Cb 0.15 0.33 -0.04 0.00 -1.52 0.00 0.00 31.29 30.22 1qsh h VAL 132 CO -0.02 0.14 0.41 0.28 0.02 0.00 0.00 177.57 178.39 1qsh h SER 133 N 0.75 0.97 -0.42 0.57 0.02 -1.07 -0.73 113.55 113.65 1qsh h SER 133 Ca 0.20 -0.11 0.00 0.00 -0.84 0.00 0.00 61.79 61.04 1qsh h SER 133 Cb -0.08 -0.25 -0.02 0.00 0.14 0.00 0.00 62.40 62.19 1qsh h SER 133 CO -0.04 0.80 0.27 0.74 -1.14 0.00 0.00 176.83 177.46 1qsh h THR 134 N 1.07 1.12 -0.58 -2.27 2.02 -1.03 -1.83 112.91 111.40 1qsh h THR 134 Ca 0.27 -0.23 -0.03 0.00 0.77 0.00 0.00 66.41 67.19 1qsh h THR 134 Cb 0.06 0.52 -0.03 0.00 -1.74 0.00 0.00 68.15 66.96 1qsh h THR 134 CO -0.04 0.11 0.25 0.58 0.37 0.00 0.00 175.52 176.79 1qsh h VAL 135 N 0.56 1.22 0.00 3.16 2.07 -0.60 -2.04 116.25 120.62 1qsh h VAL 135 Ca 0.15 -0.66 -0.01 0.00 0.82 0.00 0.00 66.70 67.00 1qsh h VAL 135 Cb -0.05 0.57 -0.00 0.00 -1.52 0.00 0.00 31.29 30.30 1qsh h VAL 135 CO -0.03 0.26 -0.05 -0.07 0.02 0.00 0.00 177.57 177.70 1qsh h LEU 136 N 0.80 0.00 -1.72 2.57 3.38 -0.84 -3.07 115.31 116.43 1qsh h LEU 136 Ca 0.20 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.17 1qsh h LEU 136 Cb 0.17 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.92 1qsh h LEU 136 CO -0.02 0.05 0.00 0.41 0.09 0.00 0.00 178.44 178.97 1qsh n THR 137 N -3.18 0.07 0.18 0.22 -1.04 -0.72 -4.51 114.28 105.30 1qsh n THR 137 Ca 0.00 -0.53 0.04 0.00 -2.04 0.00 0.00 64.05 61.52 1qsh n THR 137 Cb 0.31 1.29 0.45 0.00 -1.82 0.00 0.00 70.33 70.56 1qsh n THR 137 CO 0.00 0.00 0.00 0.28 -0.64 0.00 0.00 175.07 174.71 1qsh h SER 138 N 3.21 0.08 -0.54 8.00 0.02 -1.27 -2.81 113.55 120.24 1qsh h SER 138 Ca 0.00 -0.02 0.00 0.00 -0.84 0.00 0.00 61.79 60.93 1qsh h SER 138 Cb 0.70 -0.02 0.00 0.00 0.14 0.00 0.00 62.40 63.21 1qsh h SER 138 CO 0.00 0.27 0.00 0.29 -1.14 0.00 0.00 176.83 176.25 1qsh n LYS 139 N -4.29 2.61 0.02 3.45 5.02 -1.26 -4.60 118.16 119.11 1qsh n LYS 139 Ca -0.02 -2.46 0.09 0.00 -2.02 0.00 0.00 58.31 53.89 1qsh n LYS 139 Cb 0.26 -1.54 0.51 0.00 -0.02 0.00 0.00 35.03 34.24 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 4.44 0.36 0.00 2.13 0.99 -1.82 -3.47 116.97 119.60 1qsh h TYR 140 Ca 0.00 0.01 0.00 0.00 2.00 0.00 0.00 58.73 60.74 1qsh h TYR 140 Cb 1.00 -0.12 0.00 0.00 1.00 0.00 0.00 36.73 38.61 1qsh h TYR 140 CO 0.36 0.20 0.00 2.89 -0.00 0.00 0.00 178.16 181.61