#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qsi s LEU 2 N 0.00 4.13 0.89 6.55 1.43 -1.26 -5.05 118.68 125.37 1qsi s LEU 2 Ca 0.00 0.91 -0.12 0.00 -1.03 0.00 0.00 54.13 53.89 1qsi s LEU 2 Cb 0.00 -2.99 0.12 0.00 0.03 0.00 0.00 46.19 43.35 1qsi s LEU 2 CO 0.00 -0.34 1.11 -0.94 0.23 0.00 0.00 176.35 176.41 1qsi s SER 3 N 1.24 3.69 0.29 2.29 1.04 -1.26 -4.79 113.70 116.20 1qsi s SER 3 Ca 0.31 1.16 0.00 0.00 0.48 0.00 0.00 55.95 57.91 1qsi s SER 3 Cb -0.16 -1.82 0.51 0.00 0.10 0.00 0.00 66.02 64.65 1qsi s SER 3 CO 0.10 -2.46 1.88 -0.65 0.98 0.00 0.00 173.24 173.10 1qsi h PRO 4 N -1.43 1.03 -0.52 4.02 0.11 -2.00 -0.36 132.00 132.86 1qsi h PRO 4 Ca -0.50 -0.06 -0.09 0.00 0.11 0.00 0.00 66.00 65.46 1qsi h PRO 4 Cb 1.31 -0.23 -0.02 0.00 0.11 0.00 0.00 31.00 32.16 1qsi h PRO 4 CO 0.60 0.68 -0.02 0.00 -0.21 0.00 0.00 178.00 179.05 1qsi h ALA 5 N 1.50 0.99 -0.58 -0.75 0.00 -1.99 -1.76 119.26 116.66 1qsi h ALA 5 Ca 0.43 -0.29 -0.08 0.00 0.00 0.00 0.00 54.91 54.97 1qsi h ALA 5 Cb 0.28 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 1qsi h ALA 5 CO -0.19 0.62 0.04 -0.44 0.00 0.00 0.00 179.25 179.28 1qsi h ASP 6 N 0.83 0.94 -0.16 0.00 3.32 -1.48 0.08 116.42 119.94 1qsi h ASP 6 Ca 0.15 -0.24 -0.03 0.00 0.02 0.00 0.00 57.03 56.94 1qsi h ASP 6 Cb 0.51 -0.25 -0.01 0.00 0.22 0.00 0.00 39.33 39.81 1qsi h ASP 6 CO 0.03 0.97 -0.01 0.11 -1.72 0.00 0.00 179.24 178.62 1qsi h LYS 7 N 0.91 0.29 -0.36 3.56 1.57 -0.94 0.32 116.57 121.92 1qsi h LYS 7 Ca 0.17 -0.10 0.04 0.00 -1.87 0.00 0.00 60.65 58.89 1qsi h LYS 7 Cb 0.47 -0.02 -0.04 0.00 0.08 0.00 0.00 32.23 32.72 1qsi h LYS 7 CO 0.02 0.53 0.15 1.15 -0.57 0.00 0.00 179.45 180.72 1qsi h THR 8 N 0.02 0.93 -0.34 -0.16 2.02 -1.16 0.15 112.91 114.36 1qsi h THR 8 Ca 0.04 -0.11 0.02 0.00 0.77 0.00 0.00 66.41 67.14 1qsi h THR 8 Cb 0.41 0.59 -0.03 0.00 -1.74 0.00 0.00 68.15 67.38 1qsi h THR 8 CO 0.01 0.06 0.17 0.78 0.37 0.00 0.00 175.52 176.91 1qsi h ASN 9 N 0.31 0.26 -0.60 4.18 2.35 -0.72 -1.29 115.58 120.07 1qsi h ASN 9 Ca 0.16 0.01 -0.06 0.00 -0.55 0.00 0.00 56.30 55.86 1qsi h ASN 9 Cb 0.11 -0.04 -0.02 0.00 0.05 0.00 0.00 38.32 38.42 1qsi h ASN 9 CO -0.15 0.19 0.13 0.58 -1.65 0.00 0.00 177.43 176.53 1qsi h VAL 10 N 0.36 1.25 -0.53 2.81 2.07 -0.55 -1.65 116.25 120.01 1qsi h VAL 10 Ca 0.14 -0.94 -0.11 0.00 0.82 0.00 0.00 66.70 66.61 1qsi h VAL 10 Cb 0.05 0.71 -0.02 0.00 -1.52 0.00 0.00 31.29 30.51 1qsi h VAL 10 CO -0.09 0.35 -0.11 0.11 0.02 0.00 0.00 177.57 177.84 1qsi h LYS 11 N 0.88 1.00 0.14 1.57 1.57 -0.48 -0.05 116.57 121.20 1qsi h LYS 11 Ca 0.19 -0.37 -0.01 0.00 -1.87 0.00 0.00 60.65 58.59 1qsi h LYS 11 Cb 0.38 -0.06 -0.00 0.00 0.08 0.00 0.00 32.23 32.63 1qsi h LYS 11 CO 0.01 1.05 -0.07 0.00 -0.57 0.00 0.00 179.45 179.86 1qsi h ALA 12 N 0.96 -0.19 -0.08 3.86 0.00 -1.11 0.45 119.26 123.15 1qsi h ALA 12 Ca 0.14 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 1qsi h ALA 12 Cb 0.68 0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.55 1qsi h ALA 12 CO 0.05 -0.61 0.04 0.00 0.00 0.00 0.00 179.25 178.73 1qsi h ALA 13 N 0.67 0.10 -0.11 0.00 0.00 -1.22 -1.04 119.26 117.66 1qsi h ALA 13 Ca -0.02 -0.07 -0.06 0.00 0.00 0.00 0.00 54.91 54.76 1qsi h ALA 13 Cb 0.16 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 1qsi h ALA 13 CO 0.02 -0.34 -0.21 2.35 0.00 0.00 0.00 179.25 181.08 1qsi h TRP 14 N 0.00 0.20 -0.60 0.00 2.91 -0.99 -1.87 115.95 115.60 1qsi h TRP 14 Ca 0.03 -0.03 0.00 0.00 1.13 0.00 0.00 58.89 60.02 1qsi h TRP 14 Cb 0.12 -0.05 -0.03 0.00 -0.51 0.00 0.00 29.16 28.69 1qsi h TRP 14 CO -0.03 0.39 0.37 0.78 -1.03 0.00 0.00 178.44 178.92 1qsi h GLY 15 N 0.85 0.86 2.00 2.65 0.00 -0.58 -1.87 103.07 106.97 1qsi h GLY 15 Ca 0.03 -0.34 -0.06 0.00 0.00 0.00 0.00 47.33 46.96 1qsi h GLY 15 CO 0.03 0.33 -0.26 1.70 0.00 0.00 0.00 176.54 178.34 1qsi h LYS 16 N 0.81 0.00 -0.65 4.80 3.11 -0.49 -2.84 116.57 121.30 1qsi h LYS 16 Ca 0.22 0.00 -0.07 0.00 -2.81 0.00 0.00 60.65 57.99 1qsi h LYS 16 Cb -0.05 0.00 -0.03 0.00 -1.00 0.00 0.00 32.23 31.16 1qsi h LYS 16 CO -0.04 0.26 0.14 0.28 -2.81 0.00 0.00 179.45 177.28 1qsi h VAL 17 N 0.00 1.26 0.00 2.00 2.07 -0.58 -3.46 116.25 117.54 1qsi h VAL 17 Ca -0.00 -0.98 0.00 0.00 0.82 0.00 0.00 66.70 66.53 1qsi h VAL 17 Cb 0.80 0.63 0.00 0.00 -1.52 0.00 0.00 31.29 31.20 1qsi h VAL 17 CO 0.03 0.37 0.00 0.61 0.02 0.00 0.00 177.57 178.60 1qsi n GLY 18 N -0.61 2.64 0.05 2.17 0.00 -1.01 -1.11 105.19 107.32 1qsi n GLY 18 Ca 0.04 0.30 0.10 0.00 0.00 0.00 0.00 46.02 46.46 1qsi n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1qsi n ALA 19 N 10.66 1.79 1.45 4.61 0.00 -1.26 -2.82 120.51 134.93 1qsi n ALA 19 Ca 0.00 -0.01 0.14 0.00 0.00 0.00 0.00 53.44 53.57 1qsi n ALA 19 Cb 0.00 -1.33 0.60 0.00 0.00 0.00 0.00 19.45 18.72 1qsi n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1qsi n HIS 20 N -1.78 0.00 -0.39 0.00 -0.00 -0.26 -4.48 115.22 108.31 1qsi n HIS 20 Ca 0.04 0.00 -0.08 0.00 -0.00 0.00 0.00 57.72 57.67 1qsi n HIS 20 Cb 0.23 -0.14 -0.06 0.00 -0.00 0.00 0.00 29.99 30.02 1qsi n HIS 20 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 1qsi h ALA 21 N 3.75 -0.35 -0.88 -1.41 0.00 -1.59 -1.05 119.26 117.73 1qsi h ALA 21 Ca 0.00 0.16 0.06 0.00 0.00 0.00 0.00 54.91 55.13 1qsi h ALA 21 Cb 0.36 1.25 -0.06 0.00 0.00 0.00 0.00 17.79 19.34 1qsi h ALA 21 CO 0.00 -0.87 0.55 0.78 0.00 0.00 0.00 179.25 179.71 1qsi h GLY 22 N -0.03 1.33 1.11 0.00 0.00 -1.85 0.40 103.07 104.04 1qsi h GLY 22 Ca 0.21 -0.40 -0.10 0.00 0.00 0.00 0.00 47.33 47.04 1qsi h GLY 22 CO -0.93 0.28 -0.01 -2.09 0.00 0.00 0.00 176.54 173.78 1qsi h GLU 23 N 1.01 1.06 -0.31 4.80 4.81 -1.58 -2.06 114.58 122.30 1qsi h GLU 23 Ca 0.38 -0.34 -0.09 0.00 -0.13 0.00 0.00 59.36 59.18 1qsi h GLU 23 Cb 0.17 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.44 1qsi h GLU 23 CO -0.17 1.04 -0.21 1.88 -0.73 0.00 0.00 179.01 180.82 1qsi h TYR 24 N 0.96 0.64 -0.31 0.92 0.99 -0.68 -1.10 116.97 118.40 1qsi h TYR 24 Ca 0.17 -0.13 -0.12 0.00 2.00 0.00 0.00 58.73 60.65 1qsi h TYR 24 Cb 0.57 -0.16 -0.01 0.00 1.00 0.00 0.00 36.73 38.13 1qsi h TYR 24 CO 0.04 0.74 -0.28 0.78 -0.00 0.00 0.00 178.16 179.44 1qsi h GLY 25 N 0.99 0.69 0.93 3.88 0.00 -0.46 -0.76 103.07 108.34 1qsi h GLY 25 Ca 0.08 -0.61 -0.06 0.00 0.00 0.00 0.00 47.33 46.74 1qsi h GLY 25 CO 0.05 0.56 0.00 0.00 0.00 0.00 0.00 176.54 177.15 1qsi h ALA 26 N 1.14 0.49 -0.85 3.60 0.00 -1.15 -1.89 119.26 120.61 1qsi h ALA 26 Ca 0.07 -0.25 -0.02 0.00 0.00 0.00 0.00 54.91 54.71 1qsi h ALA 26 Cb 0.77 -0.14 -0.04 0.00 0.00 0.00 0.00 17.79 18.38 1qsi h ALA 26 CO 0.06 0.26 0.45 1.49 0.00 0.00 0.00 179.25 181.51 1qsi h GLU 27 N 0.47 1.20 -0.67 0.00 4.81 -1.11 -1.35 114.58 117.92 1qsi h GLU 27 Ca 0.10 -0.15 -0.05 0.00 -0.13 0.00 0.00 59.36 59.14 1qsi h GLU 27 Cb 0.46 -0.23 -0.03 0.00 0.63 0.00 0.00 28.75 29.58 1qsi h GLU 27 CO 0.02 0.89 0.23 0.00 -0.73 0.00 0.00 179.01 179.41 1qsi h ALA 28 N 1.24 1.15 -0.52 2.92 0.00 -0.87 -0.78 119.26 122.41 1qsi h ALA 28 Ca 0.30 -0.20 -0.06 0.00 0.00 0.00 0.00 54.91 54.95 1qsi h ALA 28 Cb 0.05 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.56 1qsi h ALA 28 CO -0.05 0.60 0.08 -0.07 0.00 0.00 0.00 179.25 179.82 1qsi h LEU 29 N 0.97 0.82 -0.85 0.00 3.38 -0.84 -1.31 115.31 117.49 1qsi h LEU 29 Ca 0.22 -0.26 -0.06 0.00 0.09 0.00 0.00 57.88 57.86 1qsi h LEU 29 Cb 0.25 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 40.75 1qsi h LEU 29 CO -0.01 0.87 0.13 -0.08 0.09 0.00 0.00 178.44 179.44 1qsi h GLU 30 N 0.74 0.98 -0.65 1.13 4.81 -0.87 -0.81 114.58 119.91 1qsi h GLU 30 Ca 0.16 -0.23 -0.02 0.00 -0.13 0.00 0.00 59.36 59.14 1qsi h GLU 30 Cb 0.40 -0.13 -0.03 0.00 0.63 0.00 0.00 28.75 29.62 1qsi h GLU 30 CO 0.01 0.89 0.33 0.00 -0.73 0.00 0.00 179.01 179.51 1qsi h ARG 31 N 0.93 0.92 0.35 1.92 3.08 -0.91 -2.48 114.38 118.19 1qsi h ARG 31 Ca 0.19 -0.12 -0.02 0.00 0.07 0.00 0.00 59.98 60.10 1qsi h ARG 31 Cb 0.37 -0.17 0.00 0.00 0.08 0.00 0.00 29.97 30.25 1qsi h ARG 31 CO 0.00 0.72 -0.17 1.98 -1.07 0.00 0.00 179.97 181.43 1qsi h MET 32 N 0.89 -0.46 -0.87 0.04 4.05 -0.67 -1.17 114.93 116.73 1qsi h MET 32 Ca 0.22 0.03 0.04 0.00 -0.28 0.00 0.00 59.70 59.71 1qsi h MET 32 Cb 0.09 0.10 -0.05 0.00 -0.80 0.00 0.00 31.60 30.94 1qsi h MET 32 CO -0.03 -0.22 0.56 0.74 0.23 0.00 0.00 176.91 178.19 1qsi h PHE 33 N -0.62 1.05 -0.19 1.39 0.04 -1.07 0.22 116.94 117.76 1qsi h PHE 33 Ca -0.05 0.03 -0.05 0.00 2.80 0.00 0.00 57.97 60.70 1qsi h PHE 33 Cb 0.45 -0.35 -0.01 0.00 2.20 0.00 0.00 35.95 38.25 1qsi h PHE 33 CO -0.02 0.60 -0.08 -0.07 -0.60 0.00 0.00 178.31 178.14 1qsi h LEU 34 N 1.08 0.40 0.06 1.54 3.38 -1.43 -3.26 115.31 117.09 1qsi h LEU 34 Ca 0.35 -0.40 -0.25 0.00 0.09 0.00 0.00 57.88 57.67 1qsi h LEU 34 Cb 0.02 -0.11 -0.00 0.00 0.09 0.00 0.00 40.66 40.65 1qsi h LEU 34 CO -0.12 0.71 -1.15 0.28 0.09 0.00 0.00 178.44 178.25 1qsi h SER 35 N 0.09 0.33 -2.70 -0.43 0.02 -1.04 -3.39 113.55 106.43 1qsi h SER 35 Ca 0.04 -0.34 -0.60 0.00 -0.84 0.00 0.00 61.79 60.05 1qsi h SER 35 Cb 0.55 -0.11 -0.40 0.00 0.14 0.00 0.00 62.40 62.59 1qsi h SER 35 CO 0.03 1.25 -0.77 0.49 -1.14 0.00 0.00 176.83 176.68 1qsi n PHE 36 N -3.51 1.27 0.14 3.45 3.01 0.77 -4.98 117.46 117.60 1qsi n PHE 36 Ca -0.06 -3.83 0.19 0.00 1.01 0.00 0.00 57.45 54.76 1qsi n PHE 36 Cb 0.98 -0.21 0.77 0.00 -0.01 0.00 0.00 39.48 41.02 1qsi n PHE 36 CO 0.00 0.00 0.00 -1.35 1.01 0.00 0.00 176.76 176.42 1qsi h PRO 37 N 5.43 0.00 0.00 -1.08 0.11 -1.75 -1.37 132.00 133.33 1qsi h PRO 37 Ca 0.20 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.31 1qsi h PRO 37 Cb 0.82 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.93 1qsi h PRO 37 CO 0.56 0.00 -0.02 1.79 -0.21 0.00 0.00 178.00 180.12 1qsi h THR 38 N 0.00 0.10 0.00 -1.15 1.35 -1.92 -1.21 112.91 110.08 1qsi h THR 38 Ca 0.15 -0.26 -0.02 0.00 -0.55 0.00 0.00 66.41 65.74 1qsi h THR 38 Cb 0.86 1.23 -0.00 0.00 -1.73 0.00 0.00 68.15 68.50 1qsi h THR 38 CO -0.00 0.02 -0.08 0.71 -0.25 0.00 0.00 175.52 175.91 1qsi h THR 39 N 0.00 0.24 0.00 6.82 1.35 -1.58 -2.43 112.91 117.31 1qsi h THR 39 Ca -0.00 -0.67 -0.00 0.00 -0.55 0.00 0.00 66.41 65.18 1qsi h THR 39 Cb 0.23 1.54 -0.00 0.00 -1.73 0.00 0.00 68.15 68.19 1qsi h THR 39 CO 0.00 0.08 -0.01 0.11 -0.25 0.00 0.00 175.52 175.46 1qsi h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.40 -2.73 116.57 118.72 1qsi h LYS 40 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1qsi h LYS 40 Cb 0.54 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.85 1qsi h LYS 40 CO 0.01 0.01 0.00 1.79 -0.57 0.00 0.00 179.45 180.69 1qsi h THR 41 N 0.00 0.00 -0.00 -0.16 1.35 -1.61 -1.21 112.91 111.28 1qsi h THR 41 Ca -0.00 -0.09 0.00 0.00 -0.55 0.00 0.00 66.41 65.77 1qsi h THR 41 Cb 0.11 1.00 0.00 0.00 -1.73 0.00 0.00 68.15 67.54 1qsi h THR 41 CO 0.00 0.00 -0.32 -1.22 -0.25 0.00 0.00 175.52 173.73 1qsi n TYR 42 N -2.94 0.00 -2.59 4.73 4.01 -1.03 -4.34 117.16 115.00 1qsi n TYR 42 Ca -0.02 0.00 -0.20 0.00 -0.16 0.00 0.00 57.90 57.51 1qsi n TYR 42 Cb 0.11 -0.29 0.01 0.00 -0.31 0.00 0.00 39.34 38.86 1qsi n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1qsi n PHE 43 N -1.36 2.56 0.31 -0.72 3.01 -0.46 -4.87 117.46 115.93 1qsi n PHE 43 Ca 0.07 -3.07 0.17 0.00 1.01 0.00 0.00 57.45 55.62 1qsi n PHE 43 Cb 0.33 -0.22 0.69 0.00 -0.01 0.00 0.00 39.48 40.27 1qsi n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1qsi h PRO 44 N 2.76 0.00 -0.02 -1.08 0.13 -1.76 -2.25 132.00 129.79 1qsi h PRO 44 Ca 0.15 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.28 1qsi h PRO 44 Cb 0.99 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.12 1qsi h PRO 44 CO 0.72 0.00 -0.00 -2.39 -0.23 0.00 0.00 178.00 176.10 1qsi n HIS 45 N -2.88 0.00 -4.04 1.56 1.44 -1.26 -4.91 115.22 105.13 1qsi n HIS 45 Ca 0.01 0.00 -0.30 0.00 -2.01 0.00 0.00 57.72 55.41 1qsi n HIS 45 Cb 0.26 -0.00 -0.06 0.00 0.12 0.00 0.00 29.99 30.31 1qsi n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1qsi s PHE 46 N -2.00 3.22 -0.39 -1.40 2.99 -0.85 -5.06 117.98 114.49 1qsi s PHE 46 Ca 0.38 0.09 -0.23 0.00 0.00 0.00 0.00 56.93 57.17 1qsi s PHE 46 Cb 0.21 -1.63 0.01 0.00 0.00 0.00 0.00 43.02 41.61 1qsi s PHE 46 CO 0.33 0.53 0.76 0.34 -0.00 0.00 0.00 175.22 177.18 1qsi s ASP 47 N -2.42 6.49 0.00 1.36 -1.08 -1.26 -4.91 116.67 114.85 1qsi s ASP 47 Ca 0.30 0.19 0.22 0.00 -0.52 0.00 0.00 52.55 52.74 1qsi s ASP 47 Cb -0.12 -2.38 0.61 0.00 -1.46 0.00 0.00 42.92 39.57 1qsi s ASP 47 CO 0.23 -0.76 1.52 0.18 0.52 0.00 0.00 175.17 176.85 1qsi n LEU 48 N 6.44 3.88 -4.68 -1.34 4.77 -1.26 -4.45 117.00 120.35 1qsi n LEU 48 Ca 0.02 -1.94 -0.32 0.00 -0.03 0.00 0.00 56.01 53.74 1qsi n LEU 48 Cb 0.48 -0.46 0.15 0.00 -2.33 0.00 0.00 43.42 41.27 1qsi n LEU 48 CO 0.54 0.96 0.71 -0.94 -1.33 0.00 0.00 177.39 177.33 1qsi s SER 49 N -1.06 3.16 0.20 -1.43 1.04 -1.26 -4.88 113.70 109.47 1qsi s SER 49 Ca 0.47 2.26 -0.31 0.00 0.48 0.00 0.00 55.95 58.85 1qsi s SER 49 Cb 0.25 -2.58 -0.10 0.00 0.10 0.00 0.00 66.02 63.69 1qsi s SER 49 CO 0.33 -2.95 1.54 -2.28 0.98 0.00 0.00 173.24 170.86 1qsi s HIS 50 N -2.46 3.02 0.00 5.02 2.46 -1.26 -1.63 115.29 120.44 1qsi s HIS 50 Ca 0.69 0.74 0.00 0.00 0.47 0.00 0.00 55.06 56.97 1qsi s HIS 50 Cb -0.25 -3.92 0.00 0.00 -0.13 0.00 0.00 32.58 28.28 1qsi s HIS 50 CO 0.55 -3.25 0.00 0.41 -2.47 0.00 0.00 174.74 169.98 1qsi n GLY 51 N 3.18 0.83 3.58 1.59 0.00 -1.26 -5.02 105.19 108.10 1qsi n GLY 51 Ca 0.11 0.00 -0.49 0.00 0.00 0.00 0.00 46.02 45.64 1qsi n GLY 51 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1qsi n SER 52 N 0.00 1.40 0.20 1.61 2.88 -0.65 -4.84 113.62 114.22 1qsi n SER 52 Ca 0.00 1.14 0.07 0.00 -1.33 0.00 0.00 58.87 58.75 1qsi n SER 52 Cb 0.00 -1.21 0.37 0.00 -0.75 0.00 0.00 64.21 62.62 1qsi n SER 52 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1qsi h ALA 53 N 3.58 1.00 -0.23 -1.46 0.00 -1.91 -1.72 119.26 118.53 1qsi h ALA 53 Ca -0.44 -0.30 -0.11 0.00 0.00 0.00 0.00 54.91 54.06 1qsi h ALA 53 Cb 1.34 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 19.08 1qsi h ALA 53 CO 0.71 0.41 -0.28 1.96 0.00 0.00 0.00 179.25 182.05 1qsi h GLN 54 N 0.00 0.61 -0.40 0.00 4.20 -1.88 -0.10 115.11 117.54 1qsi h GLN 54 Ca -0.00 -0.34 -0.03 0.00 0.06 0.00 0.00 58.65 58.34 1qsi h GLN 54 Cb 0.86 0.02 -0.02 0.00 0.30 0.00 0.00 27.48 28.64 1qsi h GLN 54 CO 0.04 0.94 0.13 0.28 -0.67 0.00 0.00 178.83 179.55 1qsi h VAL 55 N 0.31 1.21 -0.49 -0.54 2.07 -1.71 -0.72 116.25 116.37 1qsi h VAL 55 Ca 0.03 -0.69 0.04 0.00 0.82 0.00 0.00 66.70 66.90 1qsi h VAL 55 Cb 0.85 0.92 -0.04 0.00 -1.52 0.00 0.00 31.29 31.50 1qsi h VAL 55 CO 0.07 0.24 0.25 0.11 0.02 0.00 0.00 177.57 178.27 1qsi h LYS 56 N 0.49 0.48 -0.56 1.57 1.57 -1.21 0.26 116.57 119.18 1qsi h LYS 56 Ca 0.13 -0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 58.87 1qsi h LYS 56 Cb 0.25 -0.11 -0.03 0.00 0.08 0.00 0.00 32.23 32.42 1qsi h LYS 56 CO -0.00 0.32 0.30 0.78 -0.57 0.00 0.00 179.45 180.28 1qsi h GLY 57 N 0.50 0.84 1.26 3.86 0.00 -0.91 -1.92 103.07 106.70 1qsi h GLY 57 Ca 0.21 -0.39 -0.13 0.00 0.00 0.00 0.00 47.33 47.03 1qsi h GLY 57 CO -0.15 0.37 -0.27 0.84 0.00 0.00 0.00 176.54 177.33 1qsi h HIS 58 N 0.75 0.97 -0.93 5.60 -0.00 -0.81 -2.74 115.15 117.98 1qsi h HIS 58 Ca 0.20 -0.24 0.00 0.00 -0.00 0.00 0.00 60.37 60.32 1qsi h HIS 58 Cb 0.06 -0.22 -0.05 0.00 -0.00 0.00 0.00 27.41 27.20 1qsi h HIS 58 CO -0.01 1.01 0.59 0.78 -0.00 0.00 0.00 177.93 180.30 1qsi h GLY 59 N 0.92 1.33 1.04 5.26 0.00 -0.21 -0.63 103.07 110.78 1qsi h GLY 59 Ca 0.09 -0.53 -0.04 0.00 0.00 0.00 0.00 47.33 46.84 1qsi h GLY 59 CO 0.07 0.52 0.31 1.70 0.00 0.00 0.00 176.54 179.14 1qsi h LYS 60 N 1.27 1.15 -0.21 4.80 1.63 -1.16 0.26 116.57 124.31 1qsi h LYS 60 Ca 0.34 -0.21 -0.01 0.00 -0.85 0.00 0.00 60.65 59.92 1qsi h LYS 60 Cb -0.10 -0.19 -0.01 0.00 -0.60 0.00 0.00 32.23 31.34 1qsi h LYS 60 CO -0.07 0.93 0.11 0.87 -3.45 0.00 0.00 179.45 177.84 1qsi h LYS 61 N 1.12 0.31 -0.19 1.90 1.57 -1.07 -0.66 116.57 119.54 1qsi h LYS 61 Ca 0.26 -0.04 -0.00 0.00 -1.87 0.00 0.00 60.65 58.99 1qsi h LYS 61 Cb 0.21 -0.06 -0.01 0.00 0.08 0.00 0.00 32.23 32.46 1qsi h LYS 61 CO -0.02 0.32 0.10 0.28 -0.57 0.00 0.00 179.45 179.56 1qsi h VAL 62 N 0.22 1.11 -0.61 0.50 2.07 -0.83 -1.82 116.25 116.90 1qsi h VAL 62 Ca 0.07 -0.30 0.03 0.00 0.82 0.00 0.00 66.70 67.33 1qsi h VAL 62 Cb 0.11 0.96 -0.04 0.00 -1.52 0.00 0.00 31.29 30.80 1qsi h VAL 62 CO -0.01 0.11 0.36 0.00 0.02 0.00 0.00 177.57 178.05 1qsi h ALA 63 N 0.99 0.79 -0.77 1.67 0.00 -0.83 -1.77 119.26 119.35 1qsi h ALA 63 Ca 0.07 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 1qsi h ALA 63 Cb 0.08 -0.16 -0.04 0.00 0.00 0.00 0.00 17.79 17.67 1qsi h ALA 63 CO -0.01 0.08 0.44 -0.44 0.00 0.00 0.00 179.25 179.32 1qsi h ASP 64 N 0.70 0.94 -0.57 0.00 3.32 -1.00 0.91 116.42 120.72 1qsi h ASP 64 Ca 0.25 -0.07 -0.05 0.00 0.02 0.00 0.00 57.03 57.19 1qsi h ASP 64 Cb 0.06 -0.24 -0.02 0.00 0.22 0.00 0.00 39.33 39.35 1qsi h ASP 64 CO -0.12 0.74 0.18 0.00 -1.72 0.00 0.00 179.24 178.32 1qsi h ALA 65 N 1.41 0.75 -0.30 3.45 0.00 -0.82 -1.63 119.26 122.11 1qsi h ALA 65 Ca 0.27 -0.20 -0.10 0.00 0.00 0.00 0.00 54.91 54.88 1qsi h ALA 65 Cb -0.00 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 1qsi h ALA 65 CO -0.05 0.41 -0.23 -0.07 0.00 0.00 0.00 179.25 179.31 1qsi h LEU 66 N 0.80 0.59 -0.46 0.00 3.38 -0.67 -0.86 115.31 118.09 1qsi h LEU 66 Ca 0.18 -0.20 0.02 0.00 0.09 0.00 0.00 57.88 57.97 1qsi h LEU 66 Cb 0.29 -0.16 -0.03 0.00 0.09 0.00 0.00 40.66 40.85 1qsi h LEU 66 CO -0.01 0.82 0.28 0.74 0.09 0.00 0.00 178.44 180.36 1qsi h THR 67 N 0.52 1.06 -0.74 0.22 2.02 -0.41 -0.45 112.91 115.13 1qsi h THR 67 Ca 0.08 -0.19 -0.01 0.00 0.77 0.00 0.00 66.41 67.05 1qsi h THR 67 Cb 0.68 0.45 -0.04 0.00 -1.74 0.00 0.00 68.15 67.51 1qsi h THR 67 CO 0.05 0.10 0.41 -1.13 0.37 0.00 0.00 175.52 175.32 1qsi h ASN 68 N 0.56 0.92 -0.63 4.18 -1.24 -0.84 -1.43 115.58 117.10 1qsi h ASN 68 Ca 0.18 -0.07 -0.08 0.00 0.71 0.00 0.00 56.30 57.03 1qsi h ASN 68 Cb -0.00 -0.23 -0.02 0.00 0.73 0.00 0.00 38.32 38.79 1qsi h ASN 68 CO -0.07 0.74 0.06 0.00 -1.29 0.00 0.00 177.43 176.87 1qsi h ALA 69 N 1.41 0.84 -0.51 1.57 0.00 -0.52 -1.96 119.26 120.09 1qsi h ALA 69 Ca 0.26 -0.29 -0.12 0.00 0.00 0.00 0.00 54.91 54.77 1qsi h ALA 69 Cb 0.03 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.56 1qsi h ALA 69 CO -0.04 0.64 -0.13 0.28 0.00 0.00 0.00 179.25 179.99 1qsi h VAL 70 N 0.98 1.27 0.00 0.00 2.07 -0.70 -1.75 116.25 118.11 1qsi h VAL 70 Ca 0.19 -1.29 -0.03 0.00 0.82 0.00 0.00 66.70 66.39 1qsi h VAL 70 Cb 0.49 1.04 -0.00 0.00 -1.52 0.00 0.00 31.29 31.29 1qsi h VAL 70 CO 0.02 0.45 -0.15 0.00 0.02 0.00 0.00 177.57 177.91 1qsi h ALA 71 N 0.90 1.43 -0.71 1.67 0.00 -1.00 -2.75 119.26 118.79 1qsi h ALA 71 Ca 0.13 -0.13 -0.52 0.00 0.00 0.00 0.00 54.91 54.39 1qsi h ALA 71 Cb 0.70 -0.02 -0.39 0.00 0.00 0.00 0.00 17.79 18.08 1qsi h ALA 71 CO 0.05 0.18 -0.68 0.72 0.00 0.00 0.00 179.25 179.53 1qsi n HIS 72 N -3.89 2.59 -0.01 0.00 -0.00 -0.76 -4.87 115.22 108.28 1qsi n HIS 72 Ca -0.02 -2.22 0.23 0.00 -0.00 0.00 0.00 57.72 55.71 1qsi n HIS 72 Cb 0.24 -0.41 0.72 0.00 -0.00 0.00 0.00 29.99 30.55 1qsi n HIS 72 CO 0.00 0.00 0.00 -0.24 -0.00 0.00 0.00 176.34 176.10 1qsi h VAL 73 N 2.01 0.45 -0.59 1.59 3.04 -1.01 0.79 116.25 122.54 1qsi h VAL 73 Ca 0.36 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 66.05 1qsi h VAL 73 Cb 1.46 0.61 0.00 0.00 -2.01 0.00 0.00 31.29 31.35 1qsi h VAL 73 CO 0.76 0.00 0.00 0.47 -1.01 0.00 0.00 177.57 177.79 1qsi n ASP 74 N -3.93 3.61 -2.73 3.17 8.00 -1.26 -4.29 116.55 119.12 1qsi n ASP 74 Ca 0.11 -1.99 -0.01 0.00 0.71 0.00 0.00 54.79 53.62 1qsi n ASP 74 Cb 0.75 -0.39 0.08 0.00 -0.02 0.00 0.00 41.12 41.53 1qsi n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1qsi n ASP 75 N 1.51 0.45 -0.12 -2.24 2.03 0.22 -4.99 116.55 113.40 1qsi n ASP 75 Ca 0.22 -2.09 -0.08 0.00 0.52 0.00 0.00 54.79 53.36 1qsi n ASP 75 Cb 0.59 -0.05 0.00 0.00 -0.72 0.00 0.00 41.12 40.94 1qsi n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1qsi h MET 76 N 1.98 0.51 -0.81 -0.67 2.86 -1.59 -2.48 114.93 114.73 1qsi h MET 76 Ca -0.26 -0.03 0.12 0.00 -2.06 0.00 0.00 59.70 57.47 1qsi h MET 76 Cb 1.29 -0.11 -0.08 0.00 0.06 0.00 0.00 31.60 32.76 1qsi h MET 76 CO 0.04 0.34 0.42 -1.35 1.06 0.00 0.00 176.91 177.42 1qsi h PRO 77 N 0.52 0.64 -0.13 -0.22 0.11 -1.94 -1.02 132.00 129.96 1qsi h PRO 77 Ca 0.15 -0.04 -0.10 0.00 0.11 0.00 0.00 66.00 66.12 1qsi h PRO 77 Cb -0.05 -0.14 0.00 0.00 0.11 0.00 0.00 31.00 30.92 1qsi h PRO 77 CO -0.04 0.42 -0.32 -0.97 -0.21 0.00 0.00 178.00 176.88 1qsi h ASN 78 N 0.66 0.51 -0.63 -2.05 -1.24 -1.94 -2.09 115.58 108.79 1qsi h ASN 78 Ca 0.42 -0.58 0.01 0.00 0.71 0.00 0.00 56.30 56.86 1qsi h ASN 78 Cb 0.51 -0.15 -0.03 0.00 0.73 0.00 0.00 38.32 39.38 1qsi h ASN 78 CO -0.31 1.00 0.42 0.00 -1.29 0.00 0.00 177.43 177.24 1qsi h ALA 79 N 0.53 1.56 -0.64 1.57 0.00 -0.97 -2.50 119.26 118.81 1qsi h ALA 79 Ca -0.00 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.87 1qsi h ALA 79 Cb 0.93 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 18.47 1qsi h ALA 79 CO 0.07 0.40 0.00 1.28 0.00 0.00 0.00 179.25 181.00 1qsi n LEU 80 N -4.44 4.38 -0.14 0.00 4.77 -0.43 -4.70 117.00 116.44 1qsi n LEU 80 Ca 0.07 -2.31 -0.03 0.00 -0.03 0.00 0.00 56.01 53.71 1qsi n LEU 80 Cb 0.05 -0.53 0.05 0.00 -2.33 0.00 0.00 43.42 40.67 1qsi n LEU 80 CO 0.36 0.86 0.92 -1.28 -1.33 0.00 0.00 177.39 176.91 1qsi h SER 81 N 3.92 0.04 -0.84 -1.43 0.87 -0.90 -0.44 113.55 114.78 1qsi h SER 81 Ca 0.00 0.08 0.00 0.00 -1.23 0.00 0.00 61.79 60.64 1qsi h SER 81 Cb 1.27 0.10 -0.04 0.00 -0.44 0.00 0.00 62.40 63.29 1qsi h SER 81 CO 0.15 0.05 0.53 0.00 -0.53 0.00 0.00 176.83 177.03 1qsi h ALA 82 N 1.35 1.07 -0.61 6.23 0.00 -1.84 -0.94 119.26 124.52 1qsi h ALA 82 Ca 0.23 -0.08 -0.08 0.00 0.00 0.00 0.00 54.91 54.98 1qsi h ALA 82 Cb 0.28 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 1qsi h ALA 82 CO -0.28 0.51 0.07 -0.07 0.00 0.00 0.00 179.25 179.48 1qsi h LEU 83 N 1.15 0.97 -0.38 0.00 3.38 -1.73 -1.19 115.31 117.50 1qsi h LEU 83 Ca 0.30 -0.23 -0.01 0.00 0.09 0.00 0.00 57.88 58.03 1qsi h LEU 83 Cb -0.08 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.40 1qsi h LEU 83 CO -0.06 0.98 0.21 0.28 0.09 0.00 0.00 178.44 179.94 1qsi h SER 84 N 0.94 0.48 -0.58 -0.43 0.02 -0.75 -0.72 113.55 112.51 1qsi h SER 84 Ca 0.19 -0.09 0.04 0.00 -0.84 0.00 0.00 61.79 61.08 1qsi h SER 84 Cb 0.44 -0.12 -0.04 0.00 0.14 0.00 0.00 62.40 62.82 1qsi h SER 84 CO 0.01 0.43 0.33 0.44 -1.14 0.00 0.00 176.83 176.91 1qsi h ASP 85 N 0.49 0.52 0.28 3.07 3.32 -0.90 -0.83 116.42 122.37 1qsi h ASP 85 Ca 0.13 0.01 -0.01 0.00 0.02 0.00 0.00 57.03 57.19 1qsi h ASP 85 Cb 0.06 -0.09 0.00 0.00 0.22 0.00 0.00 39.33 39.52 1qsi h ASP 85 CO -0.02 0.36 -0.13 0.25 -1.72 0.00 0.00 179.24 177.97 1qsi h LEU 86 N 0.65 -0.32 -0.70 1.55 5.85 -1.06 0.15 115.31 121.42 1qsi h LEU 86 Ca 0.24 -0.04 -0.11 0.00 0.84 0.00 0.00 57.88 58.82 1qsi h LEU 86 Cb 0.08 0.08 -0.02 0.00 0.37 0.00 0.00 40.66 41.18 1qsi h LEU 86 CO -0.13 -0.17 -0.18 0.45 -0.34 0.00 0.00 178.44 178.07 1qsi h HIS 87 N -0.44 0.91 -0.13 1.25 3.86 -1.00 -0.57 115.15 119.03 1qsi h HIS 87 Ca -0.04 -0.19 -0.09 0.00 -1.16 0.00 0.00 60.37 58.88 1qsi h HIS 87 Cb 0.33 -0.22 0.00 0.00 1.06 0.00 0.00 27.41 28.58 1qsi h HIS 87 CO -0.04 0.92 -0.29 0.00 0.86 0.00 0.00 177.93 179.39 1qsi h ALA 88 N 1.08 0.21 0.00 2.45 0.00 -0.98 0.17 119.26 122.18 1qsi h ALA 88 Ca 0.11 -0.41 -0.08 0.00 0.00 0.00 0.00 54.91 54.53 1qsi h ALA 88 Cb 0.69 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.44 1qsi h ALA 88 CO 0.05 0.22 -1.83 0.72 0.00 0.00 0.00 179.25 178.41 1qsi n HIS 89 N -4.42 0.00 -0.06 0.00 8.25 0.52 -4.38 115.22 115.13 1qsi n HIS 89 Ca -0.07 0.00 -0.13 0.00 -0.26 0.00 0.00 57.72 57.27 1qsi n HIS 89 Cb 0.47 -0.48 -0.04 0.00 1.12 0.00 0.00 29.99 31.06 1qsi n HIS 89 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 1qsi n LYS 90 N -2.21 0.33 -0.01 -0.41 4.81 -0.75 -4.75 118.16 115.17 1qsi n LYS 90 Ca -0.09 0.14 -0.18 0.00 -0.87 0.00 0.00 58.31 57.31 1qsi n LYS 90 Cb 0.59 -1.07 -0.09 0.00 0.02 0.00 0.00 35.03 34.48 1qsi n LYS 90 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 1qsi h LEU 91 N -0.59 0.75 -2.18 3.14 3.38 -1.27 -3.48 115.31 115.05 1qsi h LEU 91 Ca -0.24 -0.68 -0.41 0.00 0.09 0.00 0.00 57.88 56.63 1qsi h LEU 91 Cb 1.04 -0.22 0.07 0.00 0.09 0.00 0.00 40.66 41.64 1qsi h LEU 91 CO -0.15 1.32 -0.86 0.54 0.09 0.00 0.00 178.44 179.38 1qsi n ARG 92 N -4.08 -3.67 -2.62 1.13 1.74 0.58 -4.94 116.66 104.81 1qsi n ARG 92 Ca -0.09 0.59 -0.42 0.00 -0.77 0.00 0.00 57.85 57.16 1qsi n ARG 92 Cb 0.71 -4.96 -0.03 0.00 -1.02 0.00 0.00 32.46 27.16 1qsi n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1qsi s VAL 93 N -3.62 4.62 0.20 1.55 1.01 -1.19 -4.96 120.40 118.01 1qsi s VAL 93 Ca 0.16 1.89 -0.33 0.00 0.00 0.00 0.00 61.98 63.70 1qsi s VAL 93 Cb -0.04 -4.21 -0.13 0.00 0.00 0.00 0.00 36.38 31.99 1qsi s VAL 93 CO 0.82 0.07 1.54 -0.67 0.00 0.00 0.00 175.10 176.86 1qsi n ASP 94 N 4.55 3.16 -0.35 3.32 2.03 -1.26 -4.84 116.55 123.15 1qsi n ASP 94 Ca 0.08 1.10 0.36 0.00 0.52 0.00 0.00 54.79 56.86 1qsi n ASP 94 Cb 0.49 -1.46 0.75 0.00 -0.72 0.00 0.00 41.12 40.18 1qsi n ASP 94 CO 0.00 0.00 0.00 -0.65 -1.92 0.00 0.00 177.20 174.63 1qsi h PRO 95 N 5.41 0.01 -0.59 -0.67 0.11 -1.99 -2.20 132.00 132.08 1qsi h PRO 95 Ca -0.45 -0.00 0.13 0.00 0.11 0.00 0.00 66.00 65.79 1qsi h PRO 95 Cb 1.25 -0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.33 1qsi h PRO 95 CO 0.85 0.00 0.41 -0.39 -0.21 0.00 0.00 178.00 178.66 1qsi h VAL 96 N 0.01 0.81 0.00 3.15 -1.51 -2.04 -2.38 116.25 114.29 1qsi h VAL 96 Ca 0.59 -0.08 -0.04 0.00 -1.23 0.00 0.00 66.70 65.94 1qsi h VAL 96 Cb 2.37 0.55 -0.01 0.00 -2.13 0.00 0.00 31.29 32.07 1qsi h VAL 96 CO -0.01 0.04 -0.20 0.78 -1.23 0.00 0.00 177.57 176.96 1qsi h ASN 97 N 0.24 0.00 -0.82 4.19 2.35 -1.76 -3.14 115.58 116.64 1qsi h ASN 97 Ca 0.28 0.00 0.04 0.00 -0.55 0.00 0.00 56.30 56.08 1qsi h ASN 97 Cb 0.79 0.00 -0.05 0.00 0.05 0.00 0.00 38.32 39.12 1qsi h ASN 97 CO -0.06 0.20 0.54 -0.26 -1.65 0.00 0.00 177.43 176.20 1qsi h PHE 98 N 0.00 0.96 -0.23 1.19 0.04 -1.63 -2.07 116.94 115.20 1qsi h PHE 98 Ca -0.00 0.02 -0.09 0.00 2.80 0.00 0.00 57.97 60.70 1qsi h PHE 98 Cb 0.61 -0.32 -0.01 0.00 2.20 0.00 0.00 35.95 38.42 1qsi h PHE 98 CO 0.00 0.55 -0.26 1.57 -0.60 0.00 0.00 178.31 179.57 1qsi h LYS 99 N 0.99 0.44 -0.08 1.51 2.10 -1.74 -1.15 116.57 118.64 1qsi h LYS 99 Ca 0.33 -0.16 -0.01 0.00 -2.00 0.00 0.00 60.65 58.81 1qsi h LYS 99 Cb 0.09 -0.03 -0.00 0.00 -0.90 0.00 0.00 32.23 31.39 1qsi h LYS 99 CO -0.10 0.66 0.01 -0.07 -2.00 0.00 0.00 179.45 177.95 1qsi h LEU 100 N 0.39 0.13 -0.67 7.07 3.38 -1.54 -1.82 115.31 122.24 1qsi h LEU 100 Ca 0.06 -0.27 -0.04 0.00 0.09 0.00 0.00 57.88 57.72 1qsi h LEU 100 Cb 0.66 -0.03 -0.03 0.00 0.09 0.00 0.00 40.66 41.35 1qsi h LEU 100 CO 0.05 0.36 0.27 0.25 0.09 0.00 0.00 178.44 179.46 1qsi h LEU 101 N -0.11 0.92 -0.23 1.67 5.85 -1.27 -1.95 115.31 120.19 1qsi h LEU 101 Ca 0.02 -0.17 0.04 0.00 0.84 0.00 0.00 57.88 58.62 1qsi h LEU 101 Cb 0.29 -0.24 -0.04 0.00 0.37 0.00 0.00 40.66 41.05 1qsi h LEU 101 CO 0.00 0.84 -0.01 0.28 -0.34 0.00 0.00 178.44 179.21 1qsi h SER 102 N 0.95 -0.12 -0.39 1.25 0.02 -1.20 0.75 113.55 114.81 1qsi h SER 102 Ca 0.22 0.06 0.04 0.00 -0.84 0.00 0.00 61.79 61.27 1qsi h SER 102 Cb 0.20 0.10 -0.04 0.00 0.14 0.00 0.00 62.40 62.81 1qsi h SER 102 CO -0.02 -0.03 0.17 -0.74 -1.14 0.00 0.00 176.83 175.07 1qsi h HIS 103 N 0.06 0.31 0.00 3.45 -0.00 -1.23 -0.40 115.15 117.33 1qsi h HIS 103 Ca 0.11 0.02 -0.05 0.00 -0.00 0.00 0.00 60.37 60.45 1qsi h HIS 103 Cb 0.15 -0.08 -0.01 0.00 -0.00 0.00 0.00 27.41 27.47 1qsi h HIS 103 CO -0.20 0.14 -0.24 0.00 -0.00 0.00 0.00 177.93 177.63 1qsi h LEU 105 N 0.00 0.84 -0.04 0.00 -0.00 -0.54 -1.62 115.31 113.95 1qsi h LEU 105 Ca -0.00 -0.52 -0.00 0.00 -0.00 0.00 0.00 57.88 57.35 1qsi h LEU 105 Cb 0.61 -0.24 -0.00 0.00 -0.00 0.00 0.00 40.66 41.02 1qsi h LEU 105 CO 0.03 1.20 0.02 -0.07 -0.00 0.00 0.00 178.44 179.62 1qsi h LEU 106 N 0.50 0.04 -0.46 1.67 3.38 -0.38 -0.99 115.31 119.08 1qsi h LEU 106 Ca 0.02 -0.05 0.06 0.00 0.09 0.00 0.00 57.88 58.00 1qsi h LEU 106 Cb 1.03 -0.01 -0.05 0.00 0.09 0.00 0.00 40.66 41.72 1qsi h LEU 106 CO 0.10 0.08 0.17 0.58 0.09 0.00 0.00 178.44 179.46 1qsi h VAL 107 N 0.00 0.87 -0.50 1.22 2.07 -1.18 -0.18 116.25 118.55 1qsi h VAL 107 Ca 0.01 -0.12 0.01 0.00 0.82 0.00 0.00 66.70 67.42 1qsi h VAL 107 Cb 0.05 0.48 -0.02 0.00 -1.52 0.00 0.00 31.29 30.28 1qsi h VAL 107 CO -0.00 0.06 0.33 0.74 0.02 0.00 0.00 177.57 178.73 1qsi h THR 108 N 0.35 1.13 -0.64 2.57 2.02 -0.87 -2.15 112.91 115.32 1qsi h THR 108 Ca 0.21 -0.23 -0.02 0.00 0.77 0.00 0.00 66.41 67.14 1qsi h THR 108 Cb 0.20 0.39 -0.03 0.00 -1.74 0.00 0.00 68.15 66.97 1qsi h THR 108 CO -0.21 0.12 0.33 -0.07 0.37 0.00 0.00 175.52 176.07 1qsi h LEU 109 N 0.68 0.82 -0.88 2.58 3.38 -0.86 -2.63 115.31 118.41 1qsi h LEU 109 Ca 0.18 -0.11 -0.04 0.00 0.09 0.00 0.00 57.88 58.00 1qsi h LEU 109 Cb -0.08 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 40.43 1qsi h LEU 109 CO -0.04 0.70 0.30 0.00 0.09 0.00 0.00 178.44 179.48 1qsi h ALA 110 N 1.15 1.11 0.00 1.53 0.00 -0.83 -0.59 119.26 121.62 1qsi h ALA 110 Ca 0.22 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.94 1qsi h ALA 110 Cb 0.08 -0.30 0.00 0.00 0.00 0.00 0.00 17.79 17.57 1qsi h ALA 110 CO -0.03 0.64 0.00 0.00 0.00 0.00 0.00 179.25 179.85 1qsi h ALA 111 N 1.23 1.00 0.00 0.00 0.00 -1.10 -3.27 119.26 117.12 1qsi h ALA 111 Ca 0.25 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.16 1qsi h ALA 111 Cb 0.21 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.00 1qsi h ALA 111 CO -0.02 0.00 -0.72 0.72 0.00 0.00 0.00 179.25 179.23 1qsi n HIS 112 N -2.94 0.00 -3.40 0.00 -0.00 -0.84 -4.81 115.22 103.23 1qsi n HIS 112 Ca 0.01 0.00 -0.26 0.00 -0.00 0.00 0.00 57.72 57.47 1qsi n HIS 112 Cb 0.29 -0.06 -0.08 0.00 -0.00 0.00 0.00 29.99 30.14 1qsi n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1qsi n LEU 113 N -1.39 2.43 -0.19 2.41 4.77 -0.29 -4.95 117.00 119.79 1qsi n LEU 113 Ca 0.01 -5.15 0.00 0.00 -0.03 0.00 0.00 56.01 50.84 1qsi n LEU 113 Cb 0.18 -0.23 0.10 0.00 -2.33 0.00 0.00 43.42 41.14 1qsi n LEU 113 CO 0.20 2.02 0.91 1.55 -1.33 0.00 0.00 177.39 180.74 1qsi h PRO 114 N 4.32 0.23 -0.04 3.23 0.13 -1.86 -1.27 132.00 136.74 1qsi h PRO 114 Ca 0.16 -0.01 -0.09 0.00 -0.87 0.00 0.00 66.00 65.19 1qsi h PRO 114 Cb 0.75 -0.05 0.01 0.00 0.13 0.00 0.00 31.00 31.83 1qsi h PRO 114 CO 0.69 0.15 -0.33 0.00 -0.23 0.00 0.00 178.00 178.29 1qsi h ALA 115 N 1.47 0.09 0.00 -0.56 0.00 -1.95 -3.35 119.26 114.97 1qsi h ALA 115 Ca 0.30 -0.46 -0.04 0.00 0.00 0.00 0.00 54.91 54.71 1qsi h ALA 115 Cb 0.45 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 1qsi h ALA 115 CO -0.40 0.17 -0.18 1.05 0.00 0.00 0.00 179.25 179.88 1qsi h GLU 116 N -0.27 0.00 -3.07 0.00 9.09 -1.95 -3.38 114.58 115.01 1qsi h GLU 116 Ca -0.03 0.00 -0.70 0.00 0.05 0.00 0.00 59.36 58.68 1qsi h GLU 116 Cb 1.02 0.00 -0.03 0.00 -1.65 0.00 0.00 28.75 28.09 1qsi h GLU 116 CO 0.07 0.18 3.25 0.34 0.05 0.00 0.00 179.01 182.89 1qsi n PHE 117 N -3.15 2.65 -1.53 2.06 7.35 -0.49 -4.73 117.46 119.61 1qsi n PHE 117 Ca 0.03 -2.99 -0.31 0.00 -0.76 0.00 0.00 57.45 53.42 1qsi n PHE 117 Cb 0.59 -2.29 0.06 0.00 0.35 0.00 0.00 39.48 38.19 1qsi n PHE 117 CO 0.00 0.00 0.00 0.99 -0.76 0.00 0.00 176.76 176.99 1qsi s THR 118 N 1.28 3.87 0.20 -2.13 2.01 -1.26 -4.78 115.64 114.82 1qsi s THR 118 Ca 0.60 0.62 -0.13 0.00 0.31 0.00 0.00 61.69 63.10 1qsi s THR 118 Cb 0.17 -3.30 0.15 0.00 0.01 0.00 0.00 72.50 69.53 1qsi s THR 118 CO -0.07 -0.78 1.68 -0.65 -0.69 0.00 0.00 174.62 174.11 1qsi h PRO 119 N -0.73 0.12 -0.69 4.92 0.11 -1.99 0.11 132.00 133.86 1qsi h PRO 119 Ca -0.44 -0.01 0.03 0.00 0.11 0.00 0.00 66.00 65.70 1qsi h PRO 119 Cb 1.22 -0.03 -0.05 0.00 0.11 0.00 0.00 31.00 32.25 1qsi h PRO 119 CO 0.56 0.08 0.42 0.00 -0.21 0.00 0.00 178.00 178.85 1qsi h ALA 120 N 1.48 0.90 -0.38 -0.75 0.00 -1.96 -1.31 119.26 117.23 1qsi h ALA 120 Ca 0.27 -0.02 -0.16 0.00 0.00 0.00 0.00 54.91 55.01 1qsi h ALA 120 Cb 0.42 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 1qsi h ALA 120 CO -0.44 0.18 -0.39 0.28 0.00 0.00 0.00 179.25 178.87 1qsi h VAL 121 N 0.82 1.27 -0.24 0.00 2.07 -1.70 -1.59 116.25 116.88 1qsi h VAL 121 Ca 0.28 -1.57 0.02 0.00 0.82 0.00 0.00 66.70 66.25 1qsi h VAL 121 Cb 0.05 1.39 -0.02 0.00 -1.52 0.00 0.00 31.29 31.18 1qsi h VAL 121 CO -0.12 0.53 0.10 -0.74 0.02 0.00 0.00 177.57 177.35 1qsi h HIS 122 N 0.76 0.18 -0.63 1.57 6.17 -0.62 0.38 115.15 122.96 1qsi h HIS 122 Ca 0.06 0.01 -0.04 0.00 0.71 0.00 0.00 60.37 61.11 1qsi h HIS 122 Cb 0.99 -0.05 -0.03 0.00 2.52 0.00 0.00 27.41 30.85 1qsi h HIS 122 CO 0.06 0.09 0.25 0.00 0.71 0.00 0.00 177.93 179.04 1qsi h ALA 123 N 1.14 0.82 -0.65 5.26 0.00 -1.06 -1.14 119.26 123.63 1qsi h ALA 123 Ca 0.10 -0.18 -0.04 0.00 0.00 0.00 0.00 54.91 54.80 1qsi h ALA 123 Cb 0.05 -0.25 -0.03 0.00 0.00 0.00 0.00 17.79 17.57 1qsi h ALA 123 CO -0.09 0.44 0.25 0.77 0.00 0.00 0.00 179.25 180.62 1qsi h SER 124 N 0.89 0.91 -0.37 0.00 0.02 -0.82 -1.75 113.55 112.42 1qsi h SER 124 Ca 0.21 -0.18 -0.12 0.00 -0.84 0.00 0.00 61.79 60.86 1qsi h SER 124 Cb 0.21 -0.24 -0.01 0.00 0.14 0.00 0.00 62.40 62.50 1qsi h SER 124 CO -0.02 0.84 -0.23 -0.07 -1.14 0.00 0.00 176.83 176.21 1qsi h LEU 125 N 0.92 0.90 -0.57 5.07 3.38 -0.70 0.10 115.31 124.41 1qsi h LEU 125 Ca 0.22 -0.34 0.02 0.00 0.09 0.00 0.00 57.88 57.87 1qsi h LEU 125 Cb 0.22 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.69 1qsi h LEU 125 CO -0.02 1.09 0.36 -0.78 0.09 0.00 0.00 178.44 179.18 1qsi h ASP 126 N 0.76 0.61 -0.45 -0.43 3.58 -0.99 0.08 116.42 119.58 1qsi h ASP 126 Ca 0.10 -0.01 -0.02 0.00 0.42 0.00 0.00 57.03 57.52 1qsi h ASP 126 Cb 0.78 -0.14 -0.02 0.00 1.72 0.00 0.00 39.33 41.67 1qsi h ASP 126 CO 0.06 0.43 0.19 0.11 -2.88 0.00 0.00 179.24 177.15 1qsi h LYS 127 N 0.73 0.66 0.01 0.28 1.57 -0.96 -1.60 116.57 117.26 1qsi h LYS 127 Ca 0.22 -0.11 0.00 0.00 -1.87 0.00 0.00 60.65 58.89 1qsi h LYS 127 Cb -0.03 -0.11 -0.00 0.00 0.08 0.00 0.00 32.23 32.17 1qsi h LYS 127 CO -0.07 0.60 -0.01 0.35 -0.57 0.00 0.00 179.45 179.74 1qsi h PHE 128 N 0.58 -0.02 -0.38 -1.35 3.57 -0.35 -1.73 116.94 117.25 1qsi h PHE 128 Ca 0.15 0.00 -0.03 0.00 3.53 0.00 0.00 57.97 61.62 1qsi h PHE 128 Cb 0.17 0.01 -0.02 0.00 2.79 0.00 0.00 35.95 38.90 1qsi h PHE 128 CO -0.00 -0.01 0.10 -0.07 -2.23 0.00 0.00 178.31 176.10 1qsi h LEU 129 N -0.02 0.51 -0.93 0.59 3.38 -0.87 -0.25 115.31 117.72 1qsi h LEU 129 Ca 0.00 -0.07 -0.10 0.00 0.09 0.00 0.00 57.88 57.80 1qsi h LEU 129 Cb 0.02 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.62 1qsi h LEU 129 CO -0.00 0.51 -0.31 0.00 0.09 0.00 0.00 178.44 178.73 1qsi h ALA 130 N 1.56 1.09 -0.21 1.53 0.00 -0.92 -0.83 119.26 121.49 1qsi h ALA 130 Ca 0.13 -0.37 -0.06 0.00 0.00 0.00 0.00 54.91 54.61 1qsi h ALA 130 Cb 0.20 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1qsi h ALA 130 CO -0.00 0.57 -0.11 0.77 0.00 0.00 0.00 179.25 180.48 1qsi h SER 131 N 0.36 0.46 -0.56 0.00 0.02 -0.67 -0.34 113.55 112.82 1qsi h SER 131 Ca 0.05 -0.41 -0.04 0.00 -0.84 0.00 0.00 61.79 60.55 1qsi h SER 131 Cb 0.72 -0.13 -0.02 0.00 0.14 0.00 0.00 62.40 63.11 1qsi h SER 131 CO 0.06 0.77 0.20 0.58 -1.14 0.00 0.00 176.83 177.29 1qsi h VAL 132 N 0.15 1.23 -0.79 2.27 2.07 -0.94 -2.08 116.25 118.17 1qsi h VAL 132 Ca 0.05 -0.75 -0.00 0.00 0.82 0.00 0.00 66.70 66.82 1qsi h VAL 132 Cb 0.60 0.67 -0.04 0.00 -1.52 0.00 0.00 31.29 31.00 1qsi h VAL 132 CO 0.03 0.28 0.48 0.28 0.02 0.00 0.00 177.57 178.66 1qsi h SER 133 N 0.77 0.94 -0.21 0.57 0.02 -0.98 -1.26 113.55 113.39 1qsi h SER 133 Ca 0.18 -0.05 0.00 0.00 -0.84 0.00 0.00 61.79 61.08 1qsi h SER 133 Cb 0.24 -0.24 -0.01 0.00 0.14 0.00 0.00 62.40 62.54 1qsi h SER 133 CO -0.01 0.72 0.14 0.74 -1.14 0.00 0.00 176.83 177.28 1qsi h THR 134 N 1.08 1.06 -0.28 -2.27 2.02 -0.70 -1.53 112.91 112.29 1qsi h THR 134 Ca 0.28 -0.12 -0.02 0.00 0.77 0.00 0.00 66.41 67.32 1qsi h THR 134 Cb -0.05 0.76 -0.01 0.00 -1.74 0.00 0.00 68.15 67.11 1qsi h THR 134 CO -0.05 0.06 0.10 0.58 0.37 0.00 0.00 175.52 176.57 1qsi h VAL 135 N 0.28 1.19 0.00 3.16 2.07 -0.95 -2.53 116.25 119.48 1qsi h VAL 135 Ca 0.08 -0.60 -0.00 0.00 0.82 0.00 0.00 66.70 66.99 1qsi h VAL 135 Cb -0.02 1.07 -0.00 0.00 -1.52 0.00 0.00 31.29 30.81 1qsi h VAL 135 CO -0.02 0.20 -0.02 -0.07 0.02 0.00 0.00 177.57 177.69 1qsi h LEU 136 N 0.29 0.00 -2.08 2.57 3.38 -1.05 -2.64 115.31 115.78 1qsi h LEU 136 Ca 0.09 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.06 1qsi h LEU 136 Cb 0.22 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.97 1qsi h LEU 136 CO -0.00 0.02 0.00 0.35 0.09 0.00 0.00 178.44 178.89 1qsi n THR 137 N -3.14 0.37 0.28 0.22 -2.24 -0.59 -4.57 114.28 104.61 1qsi n THR 137 Ca -0.01 -0.68 0.15 0.00 -2.27 0.00 0.00 64.05 61.24 1qsi n THR 137 Cb 0.23 1.04 0.83 0.00 -2.10 0.00 0.00 70.33 70.33 1qsi n THR 137 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 1qsi h SER 138 N 3.19 0.00 -0.34 3.42 0.02 -1.07 -3.20 113.55 115.58 1qsi h SER 138 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1qsi h SER 138 Cb 0.75 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.29 1qsi h SER 138 CO 0.00 0.07 0.00 0.29 -1.14 0.00 0.00 176.83 176.05 1qsi n LYS 139 N -3.54 2.94 -0.10 3.45 5.02 -1.26 -4.67 118.16 119.99 1qsi n LYS 139 Ca -0.02 -2.35 0.01 0.00 -2.02 0.00 0.00 58.31 53.94 1qsi n LYS 139 Cb 0.20 -1.49 0.31 0.00 -0.02 0.00 0.00 35.03 34.03 1qsi n LYS 139 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 1qsi h TYR 140 N 2.07 0.73 0.00 2.13 0.05 -1.87 -3.46 116.97 116.63 1qsi h TYR 140 Ca 0.00 -0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.78 1qsi h TYR 140 Cb 1.00 -0.24 0.00 0.00 1.01 0.00 0.00 36.73 38.50 1qsi h TYR 140 CO 0.34 0.50 0.00 2.89 -1.05 0.00 0.00 178.16 180.85