#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qsi s HIS 2 N 0.00 3.18 0.02 6.34 2.46 -1.26 -4.57 115.29 121.46 1qsi s HIS 2 Ca 0.00 0.15 0.07 0.00 0.47 0.00 0.00 55.06 55.76 1qsi s HIS 2 Cb 0.00 -2.89 -0.03 0.00 -0.13 0.00 0.00 32.58 29.53 1qsi s HIS 2 CO 0.00 -0.53 -0.20 -0.51 -2.47 0.00 0.00 174.74 171.03 1qsi s LEU 3 N 2.35 2.45 0.57 8.88 1.43 -1.26 -5.12 118.68 127.98 1qsi s LEU 3 Ca 0.18 -0.44 -0.16 0.00 -1.03 0.00 0.00 54.13 52.68 1qsi s LEU 3 Cb -0.16 -1.45 -0.05 0.00 0.03 0.00 0.00 46.19 44.57 1qsi s LEU 3 CO 0.13 0.28 1.03 0.42 0.23 0.00 0.00 176.35 178.44 1qsi s THR 4 N -0.83 4.03 0.32 5.49 -4.23 -1.26 -4.77 115.64 114.38 1qsi s THR 4 Ca 0.13 0.97 0.09 0.00 -1.18 0.00 0.00 61.69 61.70 1qsi s THR 4 Cb -0.10 -3.49 0.31 0.00 1.34 0.00 0.00 72.50 70.56 1qsi s THR 4 CO 0.03 -0.56 1.68 -0.65 -0.54 0.00 0.00 174.62 174.58 1qsi h PRO 5 N 0.61 0.35 -0.25 3.99 0.11 -2.00 0.12 132.00 134.93 1qsi h PRO 5 Ca -0.47 -0.02 -0.01 0.00 0.11 0.00 0.00 66.00 65.61 1qsi h PRO 5 Cb 1.21 -0.08 -0.01 0.00 0.11 0.00 0.00 31.00 32.23 1qsi h PRO 5 CO 0.59 0.23 0.11 0.93 -0.21 0.00 0.00 178.00 179.65 1qsi h GLU 6 N 0.36 0.36 -0.63 1.05 5.08 -1.99 0.15 114.58 118.97 1qsi h GLU 6 Ca 0.65 -0.06 -0.07 0.00 -1.00 0.00 0.00 59.36 58.88 1qsi h GLU 6 Cb 1.35 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 30.51 1qsi h GLU 6 CO -0.58 0.39 0.14 0.93 -1.00 0.00 0.00 179.01 178.89 1qsi h GLU 7 N 0.26 1.01 -0.29 2.33 5.08 -1.26 -1.61 114.58 120.11 1qsi h GLU 7 Ca 0.08 -0.25 -0.02 0.00 -1.00 0.00 0.00 59.36 58.18 1qsi h GLU 7 Cb 0.15 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.26 1qsi h GLU 7 CO -0.01 0.93 0.12 -0.22 -1.00 0.00 0.00 179.01 178.83 1qsi h LYS 8 N 0.93 0.43 -0.24 2.33 3.64 -0.71 -1.62 116.57 121.32 1qsi h LYS 8 Ca 0.19 -0.07 0.05 0.00 -1.27 0.00 0.00 60.65 59.55 1qsi h LYS 8 Cb 0.38 -0.07 -0.05 0.00 -0.41 0.00 0.00 32.23 32.08 1qsi h LYS 8 CO 0.01 0.44 -0.06 1.03 -2.27 0.00 0.00 179.45 178.59 1qsi h SER 9 N 0.32 -0.24 -0.17 4.20 0.87 -0.82 -1.63 113.55 116.08 1qsi h SER 9 Ca 0.10 0.08 0.04 0.00 -1.23 0.00 0.00 61.79 60.77 1qsi h SER 9 Cb 0.17 0.16 -0.04 0.00 -0.44 0.00 0.00 62.40 62.24 1qsi h SER 9 CO -0.01 -0.09 -0.10 0.00 -0.53 0.00 0.00 176.83 176.10 1qsi h ALA 10 N 1.24 0.03 0.16 6.23 0.00 -1.10 -0.54 119.26 125.28 1qsi h ALA 10 Ca 0.12 0.07 0.01 0.00 0.00 0.00 0.00 54.91 55.11 1qsi h ALA 10 Cb 0.19 0.23 -0.03 0.00 0.00 0.00 0.00 17.79 18.18 1qsi h ALA 10 CO -0.26 -0.54 -0.24 0.28 0.00 0.00 0.00 179.25 178.49 1qsi h VAL 11 N -0.10 0.46 -0.54 0.00 2.07 -1.00 -2.36 116.25 114.79 1qsi h VAL 11 Ca 0.10 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.61 1qsi h VAL 11 Cb 0.24 0.46 -0.03 0.00 -1.52 0.00 0.00 31.29 30.45 1qsi h VAL 11 CO -0.23 0.00 0.32 0.74 0.02 0.00 0.00 177.57 178.43 1qsi h THR 12 N -0.47 1.16 -0.28 2.57 2.02 -1.18 -2.16 112.91 114.58 1qsi h THR 12 Ca 0.02 -0.37 0.02 0.00 0.77 0.00 0.00 66.41 66.85 1qsi h THR 12 Cb 0.47 0.43 -0.03 0.00 -1.74 0.00 0.00 68.15 67.29 1qsi h THR 12 CO -0.11 0.17 0.12 0.00 0.37 0.00 0.00 175.52 176.07 1qsi h ALA 13 N 1.16 0.32 -0.43 6.16 0.00 -1.03 -1.82 119.26 123.63 1qsi h ALA 13 Ca 0.19 0.02 -0.08 0.00 0.00 0.00 0.00 54.91 55.04 1qsi h ALA 13 Cb -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 1qsi h ALA 13 CO -0.04 -0.28 -0.05 1.25 0.00 0.00 0.00 179.25 180.14 1qsi h LEU 14 N 0.25 0.78 -1.85 0.00 5.85 -1.36 -3.03 115.31 115.95 1qsi h LEU 14 Ca 0.12 -0.33 0.03 0.00 0.84 0.00 0.00 57.88 58.54 1qsi h LEU 14 Cb 0.06 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 40.87 1qsi h LEU 14 CO -0.10 0.93 0.17 -0.25 -0.34 0.00 0.00 178.44 178.85 1qsi h TRP 15 N 0.62 0.18 -0.04 1.25 2.91 -0.95 -1.90 115.95 118.02 1qsi h TRP 15 Ca 0.12 0.00 0.01 0.00 1.13 0.00 0.00 58.89 60.15 1qsi h TRP 15 Cb 0.56 -0.06 -0.00 0.00 -0.51 0.00 0.00 29.16 29.14 1qsi h TRP 15 CO 0.04 0.11 0.03 0.78 -1.03 0.00 0.00 178.44 178.37 1qsi h GLY 16 N 0.19 0.00 0.03 2.65 0.00 -1.21 -0.92 103.07 103.81 1qsi h GLY 16 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.44 1qsi h GLY 16 CO -0.02 0.00 -0.16 0.28 0.00 0.00 0.00 176.54 176.64 1qsi n LYS 17 N -4.40 1.12 -3.03 4.80 5.02 -0.72 -4.93 118.16 116.03 1qsi n LYS 17 Ca -0.02 -0.64 -0.40 0.00 -2.02 0.00 0.00 58.31 55.23 1qsi n LYS 17 Cb 0.13 -1.49 -0.05 0.00 -0.02 0.00 0.00 35.03 33.60 1qsi n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1qsi s VAL 18 N -2.32 4.88 -0.75 -0.18 1.01 -0.35 -4.99 120.40 117.70 1qsi s VAL 18 Ca 0.29 1.52 -0.19 0.00 0.00 0.00 0.00 61.98 63.60 1qsi s VAL 18 Cb 0.20 -4.07 0.12 0.00 0.00 0.00 0.00 36.38 32.63 1qsi s VAL 18 CO 0.45 0.32 0.91 0.21 0.00 0.00 0.00 175.10 177.00 1qsi s ASN 19 N 0.28 6.41 0.32 3.32 3.84 -1.26 -4.91 114.94 122.93 1qsi s ASN 19 Ca 0.37 -1.71 0.10 0.00 0.21 0.00 0.00 52.86 51.83 1qsi s ASN 19 Cb -0.19 -2.35 0.87 0.00 -0.55 0.00 0.00 41.25 39.04 1qsi s ASN 19 CO 0.20 -1.10 1.74 0.58 -2.79 0.00 0.00 177.10 175.74 1qsi h VAL 20 N 5.76 0.58 0.72 -5.21 2.07 -1.94 0.22 116.25 118.44 1qsi h VAL 20 Ca -0.09 -0.21 -0.03 0.00 0.82 0.00 0.00 66.70 67.19 1qsi h VAL 20 Cb 1.06 -0.08 -0.00 0.00 -1.52 0.00 0.00 31.29 30.74 1qsi h VAL 20 CO 1.08 0.11 -0.43 0.44 0.02 0.00 0.00 177.57 178.79 1qsi h ASP 21 N 0.61 -1.07 0.22 0.57 5.19 -1.91 0.12 116.42 120.15 1qsi h ASP 21 Ca 0.62 0.06 0.01 0.00 -0.62 0.00 0.00 57.03 57.10 1qsi h ASP 21 Cb 1.18 0.31 -0.02 0.00 0.18 0.00 0.00 39.33 40.97 1qsi h ASP 21 CO -0.44 -0.66 -0.25 -0.08 -3.12 0.00 0.00 179.24 174.69 1qsi h GLU 22 N -1.07 -0.50 -0.47 3.56 4.81 -1.86 -1.49 114.58 117.57 1qsi h GLU 22 Ca -0.10 0.03 -0.06 0.00 -0.13 0.00 0.00 59.36 59.11 1qsi h GLU 22 Cb 0.85 0.11 -0.02 0.00 0.63 0.00 0.00 28.75 30.32 1qsi h GLU 22 CO 0.11 -0.33 0.04 0.28 -0.73 0.00 0.00 179.01 178.37 1qsi h VAL 23 N -0.52 1.23 -0.23 0.32 2.07 -1.01 -2.30 116.25 115.80 1qsi h VAL 23 Ca 0.00 -0.91 -0.02 0.00 0.82 0.00 0.00 66.70 66.59 1qsi h VAL 23 Cb 0.49 0.83 -0.01 0.00 -1.52 0.00 0.00 31.29 31.08 1qsi h VAL 23 CO -0.08 0.32 0.07 1.23 0.02 0.00 0.00 177.57 179.14 1qsi h GLY 24 N 0.95 0.39 0.97 2.17 0.00 -0.59 0.45 103.07 107.41 1qsi h GLY 24 Ca 0.15 -0.23 -0.02 0.00 0.00 0.00 0.00 47.33 47.23 1qsi h GLY 24 CO 0.01 0.21 0.22 -1.33 0.00 0.00 0.00 176.54 175.65 1qsi h GLY 25 N 0.21 0.77 0.90 4.60 0.00 -1.17 -1.47 103.07 106.91 1qsi h GLY 25 Ca 0.08 -0.40 -0.01 0.00 0.00 0.00 0.00 47.33 47.00 1qsi h GLY 25 CO -0.00 0.38 0.08 -2.09 0.00 0.00 0.00 176.54 174.91 1qsi h GLU 26 N 0.65 0.28 -0.19 4.80 4.22 -1.23 -0.44 114.58 122.67 1qsi h GLU 26 Ca 0.17 -0.05 -0.01 0.00 0.08 0.00 0.00 59.36 59.55 1qsi h GLU 26 Cb 0.16 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.35 1qsi h GLU 26 CO -0.02 0.33 0.08 0.00 -2.18 0.00 0.00 179.01 177.22 1qsi h ALA 27 N 0.94 0.24 -0.59 2.92 0.00 -0.78 0.50 119.26 122.49 1qsi h ALA 27 Ca 0.06 -0.10 -0.04 0.00 0.00 0.00 0.00 54.91 54.83 1qsi h ALA 27 Cb 0.14 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 17.84 1qsi h ALA 27 CO -0.01 -0.18 0.21 1.25 0.00 0.00 0.00 179.25 180.53 1qsi h LEU 28 N 0.16 0.84 -0.25 0.00 5.85 -1.23 -1.25 115.31 119.42 1qsi h LEU 28 Ca 0.06 -0.19 0.03 0.00 0.84 0.00 0.00 57.88 58.62 1qsi h LEU 28 Cb 0.16 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 40.94 1qsi h LEU 28 CO -0.01 0.80 0.07 1.23 -0.34 0.00 0.00 178.44 180.20 1qsi h GLY 29 N 0.83 0.30 1.43 3.75 0.00 -0.92 -2.41 103.07 106.04 1qsi h GLY 29 Ca 0.19 -0.04 -0.07 0.00 0.00 0.00 0.00 47.33 47.42 1qsi h GLY 29 CO -0.01 0.01 -0.01 3.21 0.00 0.00 0.00 176.54 179.75 1qsi h ARG 30 N 0.18 0.70 -0.15 4.80 3.08 -0.69 -1.81 114.38 120.48 1qsi h ARG 30 Ca 0.11 -0.18 0.04 0.00 0.07 0.00 0.00 59.98 60.02 1qsi h ARG 30 Cb 0.09 -0.09 -0.04 0.00 0.08 0.00 0.00 29.97 30.02 1qsi h ARG 30 CO -0.13 0.72 -0.09 1.25 -1.07 0.00 0.00 179.97 180.65 1qsi h LEU 31 N 0.66 -0.30 -1.72 3.04 5.85 -0.83 0.16 115.31 122.17 1qsi h LEU 31 Ca 0.13 0.07 -0.03 0.00 0.84 0.00 0.00 57.88 58.89 1qsi h LEU 31 Cb 0.42 0.16 -0.00 0.00 0.37 0.00 0.00 40.66 41.60 1qsi h LEU 31 CO 0.02 -0.12 -0.12 -0.07 -0.34 0.00 0.00 178.44 177.80 1qsi h LEU 32 N -0.09 0.03 0.04 2.25 3.38 -1.06 -1.15 115.31 118.71 1qsi h LEU 32 Ca 0.09 -0.00 -0.07 0.00 0.09 0.00 0.00 57.88 57.99 1qsi h LEU 32 Cb 0.22 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 40.97 1qsi h LEU 32 CO -0.21 0.15 -0.33 0.58 0.09 0.00 0.00 178.44 178.73 1qsi h VAL 33 N 0.03 1.65 0.01 1.22 2.07 -0.97 -3.27 116.25 116.98 1qsi h VAL 33 Ca 0.01 -2.39 -0.20 0.00 0.82 0.00 0.00 66.70 64.93 1qsi h VAL 33 Cb 0.23 3.26 -0.01 0.00 -1.52 0.00 0.00 31.29 33.25 1qsi h VAL 33 CO 0.02 0.63 -0.91 0.58 0.02 0.00 0.00 177.57 177.90 1qsi h VAL 34 N -0.81 1.51 -2.49 2.57 2.07 -0.68 -3.36 116.25 115.06 1qsi h VAL 34 Ca -0.07 -2.70 -0.60 0.00 0.82 0.00 0.00 66.70 64.16 1qsi h VAL 34 Cb 1.21 2.52 -0.41 0.00 -1.52 0.00 0.00 31.29 33.09 1qsi h VAL 34 CO 0.03 0.78 -0.75 -1.22 0.02 0.00 0.00 177.57 176.44 1qsi n TYR 35 N -3.63 1.95 0.18 1.57 4.01 -0.44 -4.99 117.16 115.81 1qsi n TYR 35 Ca -0.04 -3.94 0.18 0.00 -0.16 0.00 0.00 57.90 53.94 1qsi n TYR 35 Cb 0.83 -0.39 0.77 0.00 -0.31 0.00 0.00 39.34 40.24 1qsi n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1qsi h PRO 36 N 4.83 0.00 0.00 -0.72 0.13 -1.72 -1.47 132.00 133.05 1qsi h PRO 36 Ca 0.17 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.29 1qsi h PRO 36 Cb 0.78 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.90 1qsi h PRO 36 CO 0.64 0.00 -0.05 0.11 -0.23 0.00 0.00 178.00 178.47 1qsi h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.91 -1.80 115.95 113.89 1qsi h TRP 37 Ca 0.12 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.10 1qsi h TRP 37 Cb 0.92 0.00 0.00 0.00 0.08 0.00 0.00 29.16 30.16 1qsi h TRP 37 CO 0.00 0.05 0.00 0.25 0.09 0.00 0.00 178.44 178.83 1qsi n THR 38 N -3.72 1.27 0.49 0.12 -2.24 -0.55 -1.92 114.28 107.72 1qsi n THR 38 Ca -0.02 0.47 0.11 0.00 -2.27 0.00 0.00 64.05 62.34 1qsi n THR 38 Cb 0.15 -1.41 0.45 0.00 -2.10 0.00 0.00 70.33 67.42 1qsi n THR 38 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1qsi n GLN 39 N -1.89 0.17 0.24 -0.78 6.02 -0.68 -3.26 117.38 117.20 1qsi n GLN 39 Ca 0.01 0.34 0.18 0.00 -0.01 0.00 0.00 57.00 57.51 1qsi n GLN 39 Cb 0.09 -1.78 0.87 0.00 1.02 0.00 0.00 30.24 30.43 1qsi n GLN 39 CO 0.00 0.00 0.00 0.07 -1.01 0.00 0.00 177.06 176.12 1qsi h ARG 40 N 0.00 0.00 -0.01 -1.09 0.11 -1.60 -1.34 114.38 110.45 1qsi h ARG 40 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 1qsi h ARG 40 Cb 0.42 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.50 1qsi h ARG 40 CO 0.00 0.00 -0.16 1.19 0.10 0.00 0.00 179.97 181.10 1qsi n PHE 41 N -3.49 0.00 -2.06 4.08 3.01 -1.20 -4.44 117.46 113.36 1qsi n PHE 41 Ca 0.01 0.00 -0.06 0.00 1.01 0.00 0.00 57.45 58.41 1qsi n PHE 41 Cb 0.35 -0.07 0.09 0.00 -0.01 0.00 0.00 39.48 39.84 1qsi n PHE 41 CO 0.00 0.00 0.00 1.19 1.01 0.00 0.00 176.76 178.96 1qsi n PHE 42 N -0.27 1.20 -0.11 1.38 3.01 -0.50 -4.84 117.46 117.33 1qsi n PHE 42 Ca 0.15 -1.72 0.13 0.00 1.01 0.00 0.00 57.45 57.01 1qsi n PHE 42 Cb 0.36 -0.27 0.50 0.00 -0.01 0.00 0.00 39.48 40.06 1qsi n PHE 42 CO 0.00 0.00 0.00 0.93 1.01 0.00 0.00 176.76 178.70 1qsi h GLU 43 N 1.67 0.41 -0.43 -1.08 4.39 -1.78 -1.68 114.58 116.10 1qsi h GLU 43 Ca 0.09 -0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.76 1qsi h GLU 43 Cb 1.36 -0.09 0.00 0.00 -0.10 0.00 0.00 28.75 29.92 1qsi h GLU 43 CO 0.32 0.27 0.00 -1.13 -1.16 0.00 0.00 179.01 177.32 1qsi n SER 44 N -4.47 2.12 -0.27 1.42 3.41 -1.26 -4.16 113.62 110.41 1qsi n SER 44 Ca 0.11 -2.07 0.14 0.00 -0.26 0.00 0.00 58.87 56.79 1qsi n SER 44 Cb 0.41 -0.29 0.49 0.00 -0.26 0.00 0.00 64.21 64.56 1qsi n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1qsi n PHE 45 N 0.51 0.00 -1.05 7.33 0.99 -0.63 -5.04 117.46 119.57 1qsi n PHE 45 Ca 0.12 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.57 1qsi n PHE 45 Cb 0.36 -0.10 0.00 0.00 -1.00 0.00 0.00 39.48 38.75 1qsi n PHE 45 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.76 177.17 1qsi n GLY 46 N 1.27 0.79 3.64 1.37 0.00 -1.26 -4.66 105.19 106.34 1qsi n GLY 46 Ca 0.15 -1.47 -0.43 0.00 0.00 0.00 0.00 46.02 44.27 1qsi n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1qsi s ASP 47 N -4.00 6.48 -0.02 1.61 3.68 -1.26 -4.84 116.67 118.32 1qsi s ASP 47 Ca 0.00 1.80 0.02 0.00 2.13 0.00 0.00 52.55 56.51 1qsi s ASP 47 Cb 0.00 -2.53 0.04 0.00 -1.45 0.00 0.00 42.92 38.97 1qsi s ASP 47 CO 0.00 -1.14 0.90 0.18 0.13 0.00 0.00 175.17 175.24 1qsi n LEU 48 N 8.01 0.39 0.22 -1.34 4.77 -1.26 -4.21 117.00 123.58 1qsi n LEU 48 Ca 0.18 -1.08 0.09 0.00 -0.03 0.00 0.00 56.01 55.18 1qsi n LEU 48 Cb 0.44 -0.05 0.47 0.00 -2.33 0.00 0.00 43.42 41.95 1qsi n LEU 48 CO 0.63 0.26 0.80 0.77 -1.33 0.00 0.00 177.39 178.53 1qsi h SER 49 N 0.00 0.00 -4.87 -1.43 4.64 -1.93 -3.44 113.55 106.53 1qsi h SER 49 Ca 0.00 0.00 -0.20 0.00 -0.47 0.00 0.00 61.79 61.12 1qsi h SER 49 Cb 1.22 0.00 -0.17 0.00 -0.31 0.00 0.00 62.40 63.14 1qsi h SER 49 CO 0.00 0.24 -0.70 0.42 -0.87 0.00 0.00 176.83 175.92 1qsi s THR 50 N -3.73 0.45 0.31 2.95 -4.23 -1.26 -5.05 115.64 105.09 1qsi s THR 50 Ca -0.00 -1.60 0.07 0.00 -1.18 0.00 0.00 61.69 58.98 1qsi s THR 50 Cb 0.11 -1.24 0.30 0.00 1.34 0.00 0.00 72.50 73.01 1qsi s THR 50 CO 0.64 -0.76 1.75 -0.65 -0.54 0.00 0.00 174.62 175.06 1qsi h PRO 51 N 3.54 0.65 -0.29 3.99 0.11 -1.98 -0.10 132.00 137.92 1qsi h PRO 51 Ca -0.35 -0.04 -0.15 0.00 0.11 0.00 0.00 66.00 65.58 1qsi h PRO 51 Cb 1.17 -0.15 -0.01 0.00 0.11 0.00 0.00 31.00 32.13 1qsi h PRO 51 CO 0.57 0.43 -0.41 -0.44 -0.21 0.00 0.00 178.00 177.94 1qsi h ASP 52 N 0.67 0.76 -0.51 -2.05 3.32 -1.98 -0.39 116.42 116.24 1qsi h ASP 52 Ca 0.60 -0.35 -0.04 0.00 0.02 0.00 0.00 57.03 57.25 1qsi h ASP 52 Cb 1.01 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 40.33 1qsi h ASP 52 CO -0.43 1.08 0.15 0.00 -1.72 0.00 0.00 179.24 178.32 1qsi h ALA 53 N 0.95 0.67 0.08 3.45 0.00 -1.46 -1.51 119.26 121.45 1qsi h ALA 53 Ca 0.05 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 54.75 1qsi h ALA 53 Cb 0.95 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 18.55 1qsi h ALA 53 CO 0.09 0.34 -0.04 0.28 0.00 0.00 0.00 179.25 179.92 1qsi h VAL 54 N 0.70 1.14 -0.67 0.00 2.07 -0.96 -2.45 116.25 116.09 1qsi h VAL 54 Ca 0.16 -0.84 0.01 0.00 0.82 0.00 0.00 66.70 66.84 1qsi h VAL 54 Cb 0.30 1.68 -0.03 0.00 -1.52 0.00 0.00 31.29 31.72 1qsi h VAL 54 CO -0.00 0.21 0.44 0.24 0.02 0.00 0.00 177.57 178.47 1qsi h MET 55 N -0.50 0.89 -0.54 1.57 2.07 -0.99 -2.48 114.93 114.94 1qsi h MET 55 Ca -0.01 -0.06 0.00 0.00 -2.07 0.00 0.00 59.70 57.56 1qsi h MET 55 Cb 0.42 -0.20 0.00 0.00 -1.87 0.00 0.00 31.60 29.95 1qsi h MET 55 CO 0.02 0.59 0.00 0.41 1.07 0.00 0.00 176.91 179.00 1qsi n GLY 56 N -1.42 1.54 3.68 8.32 0.00 -0.58 -4.85 105.19 111.89 1qsi n GLY 56 Ca 0.07 -0.58 -0.43 0.00 0.00 0.00 0.00 46.02 45.08 1qsi n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1qsi s ASN 57 N -0.99 7.18 0.43 1.61 3.84 -0.92 -4.92 114.94 121.17 1qsi s ASN 57 Ca 0.36 1.51 0.14 0.00 0.21 0.00 0.00 52.86 55.09 1qsi s ASN 57 Cb 0.19 -2.55 0.94 0.00 -0.55 0.00 0.00 41.25 39.28 1qsi s ASN 57 CO 0.24 -0.53 1.95 -0.65 -2.79 0.00 0.00 177.10 175.32 1qsi h PRO 58 N 7.25 0.00 -0.12 0.43 0.11 -1.90 -1.59 132.00 136.18 1qsi h PRO 58 Ca -0.28 0.00 -0.18 0.00 0.11 0.00 0.00 66.00 65.66 1qsi h PRO 58 Cb 1.12 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.23 1qsi h PRO 58 CO 0.90 0.23 -0.66 0.87 -0.21 0.00 0.00 178.00 179.13 1qsi h LYS 59 N 0.00 0.47 0.32 1.05 1.57 -1.91 -1.22 116.57 116.85 1qsi h LYS 59 Ca -0.00 -0.35 -0.02 0.00 -1.87 0.00 0.00 60.65 58.41 1qsi h LYS 59 Cb 0.42 0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.80 1qsi h LYS 59 CO 0.03 0.97 -0.15 0.28 -0.57 0.00 0.00 179.45 180.01 1qsi h VAL 60 N 0.34 0.71 -0.47 0.50 2.07 -1.79 -1.27 116.25 116.34 1qsi h VAL 60 Ca -0.02 -0.35 0.02 0.00 0.82 0.00 0.00 66.70 67.18 1qsi h VAL 60 Cb 1.22 0.90 -0.03 0.00 -1.52 0.00 0.00 31.29 31.86 1qsi h VAL 60 CO 0.12 0.07 0.27 0.11 0.02 0.00 0.00 177.57 178.16 1qsi h LYS 61 N -0.61 0.52 -0.49 1.57 1.57 -1.27 0.20 116.57 118.06 1qsi h LYS 61 Ca -0.04 -0.03 0.09 0.00 -1.87 0.00 0.00 60.65 58.80 1qsi h LYS 61 Cb 0.44 -0.12 -0.07 0.00 0.08 0.00 0.00 32.23 32.56 1qsi h LYS 61 CO 0.07 0.35 0.05 0.00 -0.57 0.00 0.00 179.45 179.35 1qsi h ALA 62 N 1.22 0.51 -0.52 3.86 0.00 -1.22 -1.43 119.26 121.68 1qsi h ALA 62 Ca 0.19 0.12 -0.11 0.00 0.00 0.00 0.00 54.91 55.11 1qsi h ALA 62 Cb 0.03 0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 1qsi h ALA 62 CO -0.10 -0.35 -0.12 1.25 0.00 0.00 0.00 179.25 179.93 1qsi h HIS 63 N 0.17 1.12 -0.44 0.00 -0.00 -0.96 -2.74 115.15 112.29 1qsi h HIS 63 Ca 0.25 -0.24 0.07 0.00 -0.00 0.00 0.00 60.37 60.45 1qsi h HIS 63 Cb 0.36 -0.27 -0.06 0.00 -0.00 0.00 0.00 27.41 27.43 1qsi h HIS 63 CO -0.27 1.05 0.09 0.78 -0.00 0.00 0.00 177.93 179.58 1qsi h GLY 64 N 0.86 0.53 0.59 5.26 0.00 -0.63 0.48 103.07 110.16 1qsi h GLY 64 Ca 0.13 -0.02 0.06 0.00 0.00 0.00 0.00 47.33 47.49 1qsi h GLY 64 CO 0.05 -0.05 0.16 1.70 0.00 0.00 0.00 176.54 178.40 1qsi h LYS 65 N 0.22 0.32 -0.14 4.80 3.64 -1.16 -0.50 116.57 123.76 1qsi h LYS 65 Ca 0.22 -0.02 0.03 0.00 -1.27 0.00 0.00 60.65 59.61 1qsi h LYS 65 Cb 0.27 -0.07 -0.03 0.00 -0.41 0.00 0.00 32.23 31.99 1qsi h LYS 65 CO -0.29 0.21 -0.05 -0.22 -2.27 0.00 0.00 179.45 176.84 1qsi h LYS 66 N 0.33 -0.02 -0.07 1.90 3.64 -1.15 -0.93 116.57 120.26 1qsi h LYS 66 Ca 0.21 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.58 1qsi h LYS 66 Cb 0.21 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 32.03 1qsi h LYS 66 CO -0.22 -0.01 0.01 0.28 -2.27 0.00 0.00 179.45 177.24 1qsi h VAL 67 N -0.02 1.21 0.00 2.00 2.07 -0.57 -2.21 116.25 118.73 1qsi h VAL 67 Ca 0.07 -0.66 -0.05 0.00 0.82 0.00 0.00 66.70 66.88 1qsi h VAL 67 Cb 0.13 1.52 -0.01 0.00 -1.52 0.00 0.00 31.29 31.41 1qsi h VAL 67 CO -0.15 0.18 -0.25 0.25 0.02 0.00 0.00 177.57 177.62 1qsi h LEU 68 N -0.12 0.00 -0.44 2.57 5.85 -1.08 -1.46 115.31 120.63 1qsi h LEU 68 Ca 0.02 0.00 -0.04 0.00 0.84 0.00 0.00 57.88 58.70 1qsi h LEU 68 Cb 0.28 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.29 1qsi h LEU 68 CO 0.00 0.25 0.13 1.23 -0.34 0.00 0.00 178.44 179.71 1qsi h GLY 69 N 1.18 0.74 1.27 3.75 0.00 -1.00 0.25 103.07 109.26 1qsi h GLY 69 Ca -0.00 -0.45 -0.16 0.00 0.00 0.00 0.00 47.33 46.72 1qsi h GLY 69 CO 0.03 0.42 -0.45 0.00 0.00 0.00 0.00 176.54 176.54 1qsi h ALA 70 N 0.98 0.63 -0.41 3.60 0.00 -0.85 -2.44 119.26 120.77 1qsi h ALA 70 Ca 0.14 -0.47 0.05 0.00 0.00 0.00 0.00 54.91 54.63 1qsi h ALA 70 Cb 0.28 -0.10 -0.05 0.00 0.00 0.00 0.00 17.79 17.92 1qsi h ALA 70 CO -0.00 0.67 0.13 0.35 0.00 0.00 0.00 179.25 180.40 1qsi h PHE 71 N 0.63 0.22 -0.38 0.00 3.57 -1.12 -2.44 116.94 117.41 1qsi h PHE 71 Ca 0.04 0.02 0.07 0.00 3.53 0.00 0.00 57.97 61.63 1qsi h PHE 71 Cb 1.02 -0.04 -0.07 0.00 2.79 0.00 0.00 35.95 39.65 1qsi h PHE 71 CO 0.06 0.08 -0.05 1.03 -2.23 0.00 0.00 178.31 177.19 1qsi h SER 72 N 0.28 -0.26 -0.66 0.41 0.87 -0.25 -0.83 113.55 113.11 1qsi h SER 72 Ca 0.19 0.10 0.04 0.00 -1.23 0.00 0.00 61.79 60.89 1qsi h SER 72 Cb 0.19 0.20 -0.04 0.00 -0.44 0.00 0.00 62.40 62.31 1qsi h SER 72 CO -0.21 -0.09 0.44 0.44 -0.53 0.00 0.00 176.83 176.88 1qsi h ASP 73 N 0.05 0.67 0.20 6.23 3.32 -1.24 -1.42 116.42 124.23 1qsi h ASP 73 Ca 0.19 -0.01 -0.04 0.00 0.02 0.00 0.00 57.03 57.19 1qsi h ASP 73 Cb 0.27 -0.15 -0.01 0.00 0.22 0.00 0.00 39.33 39.66 1qsi h ASP 73 CO -0.35 0.46 -0.19 1.23 -1.72 0.00 0.00 179.24 178.67 1qsi h GLY 74 N 0.78 0.00 2.00 2.75 0.00 -0.67 -1.93 103.07 106.00 1qsi h GLY 74 Ca 0.27 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.58 1qsi h GLY 74 CO -0.08 0.00 -0.08 1.41 0.00 0.00 0.00 176.54 177.79 1qsi h LEU 75 N 0.00 0.00 -0.06 3.11 4.07 -0.97 -1.38 115.31 120.08 1qsi h LEU 75 Ca -0.00 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.96 1qsi h LEU 75 Cb 0.34 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.08 1qsi h LEU 75 CO 0.02 0.08 -0.11 0.00 -1.08 0.00 0.00 178.44 177.35 1qsi n ALA 76 N -2.27 2.67 -2.63 1.53 0.00 -0.72 -3.92 120.51 115.17 1qsi n ALA 76 Ca -0.02 -0.19 -0.11 0.00 0.00 0.00 0.00 53.44 53.12 1qsi n ALA 76 Cb 0.19 -1.38 0.03 0.00 0.00 0.00 0.00 19.45 18.29 1qsi n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1qsi n HIS 77 N -1.32 1.65 0.25 0.00 8.25 -0.53 -4.87 115.22 118.65 1qsi n HIS 77 Ca 0.10 -2.64 0.17 0.00 -0.26 0.00 0.00 57.72 55.09 1qsi n HIS 77 Cb 0.30 -0.29 0.89 0.00 1.12 0.00 0.00 29.99 32.01 1qsi n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1qsi h LEU 78 N 2.78 0.00 0.00 2.41 3.38 -1.66 0.31 115.31 122.53 1qsi h LEU 78 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1qsi h LEU 78 Cb 1.19 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.94 1qsi h LEU 78 CO 0.49 0.00 -0.02 0.47 0.09 0.00 0.00 178.44 179.47 1qsi n ASP 79 N -3.68 0.04 -3.05 -0.43 10.43 -1.26 -1.67 116.55 116.93 1qsi n ASP 79 Ca -0.00 0.47 -0.16 0.00 2.57 0.00 0.00 54.79 57.67 1qsi n ASP 79 Cb 0.24 -0.48 0.00 0.00 1.84 0.00 0.00 41.12 42.73 1qsi n ASP 79 CO 0.00 0.00 0.00 -3.20 -1.07 0.00 0.00 177.20 172.93 1qsi n ASN 80 N -1.52 -0.21 -0.13 -2.24 2.85 0.11 -4.60 115.26 109.52 1qsi n ASN 80 Ca 0.07 -3.20 -0.08 0.00 -0.11 0.00 0.00 54.58 51.26 1qsi n ASN 80 Cb 0.34 0.17 -0.00 0.00 1.24 0.00 0.00 39.78 41.53 1qsi n ASN 80 CO 0.00 0.00 0.00 -0.07 -2.11 0.00 0.00 177.26 175.08 1qsi h LEU 81 N 3.09 0.48 -0.23 1.20 3.38 -1.71 -1.76 115.31 119.75 1qsi h LEU 81 Ca 0.03 -0.06 0.05 0.00 0.09 0.00 0.00 57.88 57.99 1qsi h LEU 81 Cb 1.00 -0.12 -0.05 0.00 0.09 0.00 0.00 40.66 41.58 1qsi h LEU 81 CO 0.39 0.40 -0.08 0.11 0.09 0.00 0.00 178.44 179.35 1qsi h LYS 82 N 0.52 -0.03 -0.66 1.13 1.57 -1.91 -0.43 116.57 116.76 1qsi h LYS 82 Ca 0.14 0.00 -0.07 0.00 -1.87 0.00 0.00 60.65 58.86 1qsi h LYS 82 Cb 0.01 0.01 -0.03 0.00 0.08 0.00 0.00 32.23 32.30 1qsi h LYS 82 CO -0.03 -0.02 0.14 0.78 -0.57 0.00 0.00 179.45 179.76 1qsi h GLY 83 N -0.03 1.13 1.23 3.86 0.00 -1.94 -0.27 103.07 107.05 1qsi h GLY 83 Ca 0.12 -0.70 -0.10 0.00 0.00 0.00 0.00 47.33 46.64 1qsi h GLY 83 CO -0.26 0.65 -0.09 -0.84 0.00 0.00 0.00 176.54 176.01 1qsi h THR 84 N 0.99 1.26 -0.53 4.70 2.02 -0.82 -3.22 112.91 117.31 1qsi h THR 84 Ca 0.21 -1.20 0.00 0.00 0.77 0.00 0.00 66.41 66.19 1qsi h THR 84 Cb 0.37 0.98 0.00 0.00 -1.74 0.00 0.00 68.15 67.76 1qsi h THR 84 CO 0.00 0.42 0.00 0.49 0.37 0.00 0.00 175.52 176.80 1qsi n PHE 85 N -4.16 0.70 -0.25 3.16 3.01 -0.22 -4.66 117.46 115.04 1qsi n PHE 85 Ca 0.02 -0.39 0.03 0.00 1.01 0.00 0.00 57.45 58.13 1qsi n PHE 85 Cb 0.37 -0.00 0.17 0.00 -0.01 0.00 0.00 39.48 40.01 1qsi n PHE 85 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 1qsi h ALA 86 N 4.06 1.04 -0.14 4.37 0.00 -1.06 0.52 119.26 128.06 1qsi h ALA 86 Ca 0.00 0.08 -0.02 0.00 0.00 0.00 0.00 54.91 54.98 1qsi h ALA 86 Cb 0.95 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.75 1qsi h ALA 86 CO 0.00 -0.12 0.03 1.15 0.00 0.00 0.00 179.25 180.30 1qsi h THR 87 N 0.53 1.21 -0.31 0.00 2.02 -1.84 -1.58 112.91 112.95 1qsi h THR 87 Ca 0.39 -0.68 -0.06 0.00 0.77 0.00 0.00 66.41 66.82 1qsi h THR 87 Cb 0.51 1.40 -0.02 0.00 -1.74 0.00 0.00 68.15 68.30 1qsi h THR 87 CO -0.34 0.20 -0.07 -0.07 0.37 0.00 0.00 175.52 175.62 1qsi h LEU 88 N 0.02 0.48 0.07 2.58 3.38 -1.81 -1.38 115.31 118.65 1qsi h LEU 88 Ca 0.04 -0.11 0.01 0.00 0.09 0.00 0.00 57.88 57.92 1qsi h LEU 88 Cb 0.29 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 40.89 1qsi h LEU 88 CO 0.00 0.60 -0.12 -1.28 0.09 0.00 0.00 178.44 177.73 1qsi h SER 89 N 0.48 -0.34 -0.71 -0.43 0.87 0.37 -0.44 113.55 113.34 1qsi h SER 89 Ca 0.09 0.04 -0.01 0.00 -1.23 0.00 0.00 61.79 60.69 1qsi h SER 89 Cb 0.42 0.13 -0.04 0.00 -0.44 0.00 0.00 62.40 62.47 1qsi h SER 89 CO 0.02 -0.18 0.42 -0.08 -0.53 0.00 0.00 176.83 176.48 1qsi h GLU 90 N -0.25 0.98 -0.27 2.24 4.81 -1.05 -1.44 114.58 119.61 1qsi h GLU 90 Ca 0.02 -0.09 -0.01 0.00 -0.13 0.00 0.00 59.36 59.15 1qsi h GLU 90 Cb 0.26 -0.20 -0.01 0.00 0.63 0.00 0.00 28.75 29.43 1qsi h GLU 90 CO -0.07 0.70 0.13 1.25 -0.73 0.00 0.00 179.01 180.29 1qsi h LEU 91 N 1.00 0.35 -1.42 1.64 5.85 -0.88 0.20 115.31 122.04 1qsi h LEU 91 Ca 0.26 -0.13 -0.05 0.00 0.84 0.00 0.00 57.88 58.79 1qsi h LEU 91 Cb -0.02 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 40.91 1qsi h LEU 91 CO -0.05 0.38 -0.21 0.45 -0.34 0.00 0.00 178.44 178.68 1qsi h HIS 92 N 0.29 0.12 0.02 1.25 3.86 -0.63 -0.27 115.15 119.81 1qsi h HIS 92 Ca 0.09 -0.02 -0.00 0.00 -1.16 0.00 0.00 60.37 59.28 1qsi h HIS 92 Cb 0.13 -0.03 0.00 0.00 1.06 0.00 0.00 27.41 28.56 1qsi h HIS 92 CO -0.02 0.32 -0.01 0.00 0.86 0.00 0.00 177.93 179.09 1qsi h ASP 94 N -0.20 0.84 0.00 0.00 3.32 -0.66 -2.81 116.42 116.92 1qsi h ASP 94 Ca -0.00 -0.02 -0.37 0.00 0.02 0.00 0.00 57.03 56.66 1qsi h ASP 94 Cb 0.02 -0.20 -0.06 0.00 0.22 0.00 0.00 39.33 39.31 1qsi h ASP 94 CO 0.00 0.60 -2.35 0.29 -1.72 0.00 0.00 179.24 176.06 1qsi n LYS 95 N -4.58 0.57 0.07 3.56 4.76 -0.25 -4.74 118.16 117.55 1qsi n LYS 95 Ca 0.08 0.16 0.10 0.00 -2.87 0.00 0.00 58.31 55.77 1qsi n LYS 95 Cb 0.04 -1.45 -0.04 0.00 -1.84 0.00 0.00 35.03 31.74 1qsi n LYS 95 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 1qsi n LEU 96 N -3.43 0.70 -3.68 -0.35 4.77 -0.40 -4.99 117.00 109.62 1qsi n LEU 96 Ca -0.44 0.27 -0.25 0.00 -0.03 0.00 0.00 56.01 55.57 1qsi n LEU 96 Cb 0.92 -0.02 0.07 0.00 -2.33 0.00 0.00 43.42 42.05 1qsi n LEU 96 CO 0.18 -0.11 0.20 1.41 -1.33 0.00 0.00 177.39 177.75 1qsi n HIS 97 N -2.63 -2.70 -3.14 -1.77 8.25 -0.27 -4.96 115.22 107.99 1qsi n HIS 97 Ca -0.02 0.98 -0.40 0.00 -0.26 0.00 0.00 57.72 58.02 1qsi n HIS 97 Cb 0.60 -4.77 -0.06 0.00 1.12 0.00 0.00 29.99 26.88 1qsi n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1qsi s VAL 98 N -3.32 5.02 0.06 1.59 1.01 -0.43 -5.04 120.40 119.29 1qsi s VAL 98 Ca 0.57 1.10 -0.31 0.00 0.00 0.00 0.00 61.98 63.35 1qsi s VAL 98 Cb -0.26 -3.91 -0.08 0.00 0.00 0.00 0.00 36.38 32.12 1qsi s VAL 98 CO 0.76 0.08 1.69 -0.62 0.00 0.00 0.00 175.10 177.01 1qsi s ASP 99 N 1.33 6.59 0.03 3.32 3.68 -1.26 -4.77 116.67 125.60 1qsi s ASP 99 Ca 0.26 2.49 0.03 0.00 2.13 0.00 0.00 52.55 57.47 1qsi s ASP 99 Cb -0.16 -2.56 0.17 0.00 -1.45 0.00 0.00 42.92 38.93 1qsi s ASP 99 CO 0.09 -0.91 1.11 -2.65 0.13 0.00 0.00 175.17 172.94 1qsi n PRO 100 N 5.92 0.02 0.23 4.34 -0.02 -1.26 -0.99 135.00 143.23 1qsi n PRO 100 Ca 0.16 0.49 0.06 0.00 -2.02 0.00 0.00 63.50 62.20 1qsi n PRO 100 Cb 0.41 -1.55 0.53 0.00 -0.02 0.00 0.00 33.50 32.87 1qsi n PRO 100 CO 0.00 0.00 0.00 1.49 1.98 0.00 0.00 175.50 178.97 1qsi h GLU 101 N 0.00 0.00 -0.14 -0.52 4.57 -1.98 -0.51 114.58 116.00 1qsi h GLU 101 Ca 0.00 0.00 -0.00 0.00 -1.18 0.00 0.00 59.36 58.18 1qsi h GLU 101 Cb 0.02 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 28.61 1qsi h GLU 101 CO 0.00 0.15 0.08 -0.91 -1.18 0.00 0.00 179.01 177.16 1qsi h ASN 102 N 0.00 0.16 -0.07 1.04 2.35 -1.44 -1.38 115.58 116.25 1qsi h ASN 102 Ca -0.00 -0.00 -0.10 0.00 -0.55 0.00 0.00 56.30 55.65 1qsi h ASN 102 Cb 0.28 -0.04 -0.01 0.00 0.05 0.00 0.00 38.32 38.59 1qsi h ASN 102 CO 0.02 0.12 -0.25 -0.26 -1.65 0.00 0.00 177.43 175.42 1qsi h PHE 103 N 0.19 0.55 -0.36 1.19 0.04 -1.27 -0.65 116.94 116.63 1qsi h PHE 103 Ca 0.05 -0.12 -0.13 0.00 2.80 0.00 0.00 57.97 60.57 1qsi h PHE 103 Cb -0.01 -0.14 -0.01 0.00 2.20 0.00 0.00 35.95 38.00 1qsi h PHE 103 CO 0.00 0.70 -0.29 0.00 -0.60 0.00 0.00 178.31 178.12 1qsi h ARG 104 N 0.44 0.82 -0.45 1.51 3.08 -1.27 -1.01 114.38 117.51 1qsi h ARG 104 Ca 0.06 -0.41 -0.07 0.00 0.07 0.00 0.00 59.98 59.64 1qsi h ARG 104 Cb 0.67 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.70 1qsi h ARG 104 CO 0.05 1.05 0.02 -0.07 -1.07 0.00 0.00 179.97 179.95 1qsi h LEU 105 N 0.61 0.76 -0.64 3.04 3.38 -1.13 -1.77 115.31 119.56 1qsi h LEU 105 Ca 0.07 -0.29 -0.02 0.00 0.09 0.00 0.00 57.88 57.72 1qsi h LEU 105 Cb 0.86 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 41.38 1qsi h LEU 105 CO 0.07 0.87 0.31 0.25 0.09 0.00 0.00 178.44 180.03 1qsi h LEU 106 N 0.63 0.84 -0.40 1.67 5.85 -1.03 -1.07 115.31 121.81 1qsi h LEU 106 Ca 0.13 -0.13 0.06 0.00 0.84 0.00 0.00 57.88 58.78 1qsi h LEU 106 Cb 0.47 -0.22 -0.05 0.00 0.37 0.00 0.00 40.66 41.23 1qsi h LEU 106 CO 0.02 0.74 0.08 1.23 -0.34 0.00 0.00 178.44 180.16 1qsi h GLY 107 N 0.89 0.46 1.10 3.75 0.00 -0.76 0.16 103.07 108.67 1qsi h GLY 107 Ca 0.22 -0.02 -0.11 0.00 0.00 0.00 0.00 47.33 47.41 1qsi h GLY 107 CO -0.03 -0.03 -0.10 3.43 0.00 0.00 0.00 176.54 179.80 1qsi h ASN 108 N 0.21 1.04 -0.53 0.19 2.35 -0.91 -2.26 115.58 115.67 1qsi h ASN 108 Ca 0.19 -0.35 -0.06 0.00 -0.55 0.00 0.00 56.30 55.53 1qsi h ASN 108 Cb 0.23 -0.28 -0.02 0.00 0.05 0.00 0.00 38.32 38.29 1qsi h ASN 108 CO -0.25 1.15 0.10 0.58 -1.65 0.00 0.00 177.43 177.36 1qsi h VAL 109 N 0.92 1.25 -0.71 2.81 2.07 -0.75 -2.34 116.25 119.50 1qsi h VAL 109 Ca 0.14 -0.92 0.10 0.00 0.82 0.00 0.00 66.70 66.84 1qsi h VAL 109 Cb 0.68 0.83 -0.07 0.00 -1.52 0.00 0.00 31.29 31.20 1qsi h VAL 109 CO 0.05 0.33 0.35 0.25 0.02 0.00 0.00 177.57 178.57 1qsi h LEU 110 N 0.75 0.44 -0.75 2.57 5.85 -0.45 0.16 115.31 123.88 1qsi h LEU 110 Ca 0.16 0.06 0.02 0.00 0.84 0.00 0.00 57.88 58.96 1qsi h LEU 110 Cb 0.38 -0.01 -0.04 0.00 0.37 0.00 0.00 40.66 41.36 1qsi h LEU 110 CO 0.01 0.25 0.49 0.58 -0.34 0.00 0.00 178.44 179.42 1qsi h VAL 111 N 0.58 1.16 -0.66 1.05 2.07 -1.19 0.28 116.25 119.54 1qsi h VAL 111 Ca 0.35 -0.34 -0.01 0.00 0.82 0.00 0.00 66.70 67.52 1qsi h VAL 111 Cb 0.39 0.10 -0.03 0.00 -1.52 0.00 0.00 31.29 30.22 1qsi h VAL 111 CO -0.28 0.18 0.36 0.00 0.02 0.00 0.00 177.57 177.85 1qsi h VAL 113 N 0.91 1.27 -0.39 0.00 2.07 -0.17 -0.69 116.25 119.24 1qsi h VAL 113 Ca 0.23 -1.42 -0.01 0.00 0.82 0.00 0.00 66.70 66.32 1qsi h VAL 113 Cb 0.04 1.24 -0.02 0.00 -1.52 0.00 0.00 31.29 31.03 1qsi h VAL 113 CO -0.04 0.48 0.19 -0.07 0.02 0.00 0.00 177.57 178.15 1qsi h LEU 114 N 0.75 0.51 -0.37 2.57 3.38 -0.64 0.79 115.31 122.30 1qsi h LEU 114 Ca 0.09 -0.12 0.00 0.00 0.09 0.00 0.00 57.88 57.94 1qsi h LEU 114 Cb 0.82 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 41.42 1qsi h LEU 114 CO 0.07 0.49 0.24 0.00 0.09 0.00 0.00 178.44 179.33 1qsi h ALA 115 N 1.04 0.47 -0.10 1.53 0.00 -0.99 0.16 119.26 121.37 1qsi h ALA 115 Ca 0.14 -0.03 0.01 0.00 0.00 0.00 0.00 54.91 55.03 1qsi h ALA 115 Cb 0.11 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 1qsi h ALA 115 CO -0.02 -0.07 0.03 1.25 0.00 0.00 0.00 179.25 180.44 1qsi h HIS 116 N 0.50 0.05 -0.25 0.00 -0.00 -0.88 0.51 115.15 115.08 1qsi h HIS 116 Ca 0.13 0.01 -0.09 0.00 -0.00 0.00 0.00 60.37 60.42 1qsi h HIS 116 Cb -0.05 -0.01 -0.00 0.00 -0.00 0.00 0.00 27.41 27.34 1qsi h HIS 116 CO -0.05 0.03 -0.21 1.25 -0.00 0.00 0.00 177.93 178.95 1qsi h HIS 117 N 0.07 0.70 0.00 5.26 6.17 -0.62 -3.34 115.15 123.39 1qsi h HIS 117 Ca 0.04 -0.20 0.00 0.00 0.71 0.00 0.00 60.37 60.92 1qsi h HIS 117 Cb 0.02 -0.15 0.00 0.00 2.52 0.00 0.00 27.41 29.80 1qsi h HIS 117 CO -0.10 0.89 -1.22 1.19 0.71 0.00 0.00 177.93 179.40 1qsi n PHE 118 N -4.38 0.44 -2.65 5.26 3.01 0.53 -5.04 117.46 114.63 1qsi n PHE 118 Ca -0.04 0.13 0.00 0.00 1.01 0.00 0.00 57.45 58.54 1qsi n PHE 118 Cb 0.41 -0.62 0.00 0.00 -0.01 0.00 0.00 39.48 39.27 1qsi n PHE 118 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1qsi n GLY 119 N 1.29 3.22 0.42 1.37 0.00 0.18 -2.65 105.19 109.02 1qsi n GLY 119 Ca 0.00 -0.24 0.22 0.00 0.00 0.00 0.00 46.02 46.00 1qsi n GLY 119 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1qsi h LYS 120 N 0.00 0.00 0.00 1.61 3.64 -1.96 0.17 116.57 120.03 1qsi h LYS 120 Ca 0.00 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.36 1qsi h LYS 120 Cb 0.00 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 31.82 1qsi h LYS 120 CO 0.00 0.00 -0.12 1.49 -2.27 0.00 0.00 179.45 178.55 1qsi h GLU 121 N 0.00 0.00 -3.92 1.90 4.81 -1.89 -3.32 114.58 112.16 1qsi h GLU 121 Ca 0.25 0.00 -0.75 0.00 -0.13 0.00 0.00 59.36 58.73 1qsi h GLU 121 Cb 1.54 0.00 -0.16 0.00 0.63 0.00 0.00 28.75 30.76 1qsi h GLU 121 CO -0.00 0.12 1.81 0.34 -0.73 0.00 0.00 179.01 180.54 1qsi n PHE 122 N -3.30 3.60 -1.18 0.92 7.35 0.60 -4.94 117.46 120.51 1qsi n PHE 122 Ca -0.00 -2.97 -0.29 0.00 -0.76 0.00 0.00 57.45 53.43 1qsi n PHE 122 Cb 0.34 -2.03 0.17 0.00 0.35 0.00 0.00 39.48 38.32 1qsi n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1qsi s THR 123 N 0.77 2.09 0.17 -2.13 -4.23 -1.25 -4.70 115.64 106.36 1qsi s THR 123 Ca 0.41 0.03 -0.14 0.00 -1.18 0.00 0.00 61.69 60.80 1qsi s THR 123 Cb 0.06 -2.53 0.07 0.00 1.34 0.00 0.00 72.50 71.44 1qsi s THR 123 CO 0.00 -0.04 1.72 -0.65 -0.54 0.00 0.00 174.62 175.12 1qsi h PRO 124 N -1.88 0.21 -0.82 3.99 0.11 -1.94 -0.55 132.00 131.13 1qsi h PRO 124 Ca -0.54 -0.01 -0.01 0.00 0.11 0.00 0.00 66.00 65.55 1qsi h PRO 124 Cb 1.33 -0.05 -0.04 0.00 0.11 0.00 0.00 31.00 32.35 1qsi h PRO 124 CO 0.58 0.14 0.48 -1.35 -0.21 0.00 0.00 178.00 177.63 1qsi h PRO 125 N 0.22 1.12 -0.60 1.05 0.11 -1.99 -1.17 132.00 130.74 1qsi h PRO 125 Ca 0.21 -0.11 -0.04 0.00 0.11 0.00 0.00 66.00 66.18 1qsi h PRO 125 Cb 0.26 -0.23 -0.03 0.00 0.11 0.00 0.00 31.00 31.11 1qsi h PRO 125 CO -0.27 0.80 0.24 0.28 -0.21 0.00 0.00 178.00 178.83 1qsi h VAL 126 N 1.14 1.23 -0.15 3.15 2.07 -1.73 -2.24 116.25 119.72 1qsi h VAL 126 Ca 0.29 -0.72 0.04 0.00 0.82 0.00 0.00 66.70 67.13 1qsi h VAL 126 Cb -0.02 0.58 -0.04 0.00 -1.52 0.00 0.00 31.29 30.29 1qsi h VAL 126 CO -0.05 0.28 -0.08 -0.61 0.02 0.00 0.00 177.57 177.13 1qsi h GLN 127 N 0.83 -0.06 -0.86 1.57 4.15 -0.73 -1.33 115.11 118.68 1qsi h GLN 127 Ca 0.20 0.00 0.06 0.00 0.77 0.00 0.00 58.65 59.69 1qsi h GLN 127 Cb 0.21 0.01 -0.06 0.00 0.21 0.00 0.00 27.48 27.86 1qsi h GLN 127 CO -0.02 -0.04 0.56 0.00 -1.93 0.00 0.00 178.83 177.41 1qsi h ALA 128 N 1.07 1.56 -0.10 3.38 0.00 -1.03 0.28 119.26 124.42 1qsi h ALA 128 Ca 0.08 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 54.95 1qsi h ALA 128 Cb 0.19 -0.25 -0.00 0.00 0.00 0.00 0.00 17.79 17.72 1qsi h ALA 128 CO -0.19 0.31 -0.04 0.00 0.00 0.00 0.00 179.25 179.33 1qsi h ALA 129 N 1.53 0.14 -0.27 0.00 0.00 -1.07 -2.10 119.26 117.48 1qsi h ALA 129 Ca 0.37 -0.24 -0.02 0.00 0.00 0.00 0.00 54.91 55.02 1qsi h ALA 129 Cb 0.21 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 1qsi h ALA 129 CO -0.14 -0.10 0.09 1.88 0.00 0.00 0.00 179.25 180.98 1qsi h TYR 130 N -0.16 0.38 -0.71 0.00 0.05 -0.25 -1.64 116.97 114.64 1qsi h TYR 130 Ca 0.02 -0.01 -0.07 0.00 0.05 0.00 0.00 58.73 58.72 1qsi h TYR 130 Cb 0.48 -0.12 -0.03 0.00 1.01 0.00 0.00 36.73 38.07 1qsi h TYR 130 CO 0.06 0.32 0.16 1.96 -1.05 0.00 0.00 178.16 179.62 1qsi h GLN 131 N 0.38 1.14 -0.61 4.88 1.08 -0.18 0.10 115.11 121.90 1qsi h GLN 131 Ca 0.10 -0.28 -0.08 0.00 -1.45 0.00 0.00 58.65 56.93 1qsi h GLN 131 Cb 0.12 -0.15 -0.02 0.00 -0.05 0.00 0.00 27.48 27.38 1qsi h GLN 131 CO -0.01 1.01 0.06 0.87 -0.95 0.00 0.00 178.83 179.82 1qsi h LYS 132 N 1.08 1.02 -0.07 1.46 1.57 -0.68 -1.97 116.57 118.99 1qsi h LYS 132 Ca 0.22 -0.28 -0.01 0.00 -1.87 0.00 0.00 60.65 58.71 1qsi h LYS 132 Cb 0.39 -0.12 -0.00 0.00 0.08 0.00 0.00 32.23 32.58 1qsi h LYS 132 CO 0.00 0.97 0.01 0.28 -0.57 0.00 0.00 179.45 180.14 1qsi h VAL 133 N 0.95 1.23 -0.31 0.50 2.07 -0.87 -0.70 116.25 119.12 1qsi h VAL 133 Ca 0.18 -0.70 -0.08 0.00 0.82 0.00 0.00 66.70 66.92 1qsi h VAL 133 Cb 0.46 1.56 -0.02 0.00 -1.52 0.00 0.00 31.29 31.78 1qsi h VAL 133 CO 0.02 0.20 -0.16 -0.37 0.02 0.00 0.00 177.57 177.27 1qsi h VAL 134 N -0.14 1.25 -0.68 2.57 -1.51 -0.78 -0.53 116.25 116.43 1qsi h VAL 134 Ca 0.02 -1.13 -0.02 0.00 -1.23 0.00 0.00 66.70 64.34 1qsi h VAL 134 Cb 0.30 1.18 -0.03 0.00 -2.13 0.00 0.00 31.29 30.61 1qsi h VAL 134 CO 0.00 0.37 0.35 0.00 -1.23 0.00 0.00 177.57 177.07 1qsi h ALA 135 N 1.32 0.88 -0.29 5.19 0.00 -1.27 -1.32 119.26 123.77 1qsi h ALA 135 Ca 0.09 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 1qsi h ALA 135 Cb 0.57 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 1qsi h ALA 135 CO 0.04 0.42 0.13 0.78 0.00 0.00 0.00 179.25 180.61 1qsi h GLY 136 N 0.94 0.46 0.99 0.00 0.00 -0.01 -0.91 103.07 104.55 1qsi h GLY 136 Ca 0.24 -0.24 -0.05 0.00 0.00 0.00 0.00 47.33 47.28 1qsi h GLY 136 CO -0.03 0.23 0.14 -2.08 0.00 0.00 0.00 176.54 174.80 1qsi h VAL 137 N 0.33 1.24 -0.37 4.60 2.07 -1.00 0.16 116.25 123.28 1qsi h VAL 137 Ca 0.10 -0.84 -0.01 0.00 0.82 0.00 0.00 66.70 66.78 1qsi h VAL 137 Cb 0.15 0.77 -0.02 0.00 -1.52 0.00 0.00 31.29 30.67 1qsi h VAL 137 CO -0.01 0.31 0.20 0.00 0.02 0.00 0.00 177.57 178.08 1qsi h ALA 138 N 1.01 0.47 -0.70 1.67 0.00 -1.07 0.11 119.26 120.75 1qsi h ALA 138 Ca 0.17 -0.08 -0.03 0.00 0.00 0.00 0.00 54.91 54.97 1qsi h ALA 138 Cb 0.31 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.93 1qsi h ALA 138 CO -0.00 0.00 0.33 -0.91 0.00 0.00 0.00 179.25 178.67 1qsi h ASN 139 N 0.46 0.91 -0.31 0.00 2.35 -0.99 -2.06 115.58 115.94 1qsi h ASN 139 Ca 0.13 -0.10 -0.14 0.00 -0.55 0.00 0.00 56.30 55.64 1qsi h ASN 139 Cb 0.07 -0.23 -0.01 0.00 0.05 0.00 0.00 38.32 38.20 1qsi h ASN 139 CO -0.02 0.77 -0.33 0.00 -1.65 0.00 0.00 177.43 176.21 1qsi h ALA 140 N 1.37 0.72 0.00 -0.83 0.00 -0.10 -1.96 119.26 118.45 1qsi h ALA 140 Ca 0.24 -0.42 -0.01 0.00 0.00 0.00 0.00 54.91 54.71 1qsi h ALA 140 Cb 0.11 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 17.77 1qsi h ALA 140 CO -0.03 0.66 -0.07 -0.07 0.00 0.00 0.00 179.25 179.75 1qsi h LEU 141 N 0.70 0.00 0.00 0.00 3.38 -0.58 -3.06 115.31 115.75 1qsi h LEU 141 Ca 0.07 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.04 1qsi h LEU 141 Cb 0.88 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.63 1qsi h LEU 141 CO 0.08 0.07 -0.71 0.00 0.09 0.00 0.00 178.44 177.97 1qsi n ALA 142 N -2.13 3.73 -0.26 1.53 0.00 -0.80 -4.45 120.51 118.14 1qsi n ALA 142 Ca 0.01 -0.40 0.07 0.00 0.00 0.00 0.00 53.44 53.12 1qsi n ALA 142 Cb 0.39 -1.02 0.32 0.00 0.00 0.00 0.00 19.45 19.13 1qsi n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1qsi h HIS 143 N 0.00 0.90 -0.43 0.00 6.17 -1.25 -2.83 115.15 117.71 1qsi h HIS 143 Ca 0.00 0.02 0.00 0.00 0.71 0.00 0.00 60.37 61.10 1qsi h HIS 143 Cb 0.56 -0.29 0.00 0.00 2.52 0.00 0.00 27.41 30.20 1qsi h HIS 143 CO 0.00 0.42 0.00 1.63 0.71 0.00 0.00 177.93 180.69 1qsi n LYS 144 N -4.52 2.64 -2.57 5.26 4.76 -1.26 -4.93 118.16 117.54 1qsi n LYS 144 Ca 0.14 -1.81 -0.37 0.00 -2.87 0.00 0.00 58.31 53.41 1qsi n LYS 144 Cb 0.30 -1.61 -0.04 0.00 -1.84 0.00 0.00 35.03 31.83 1qsi n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1qsi s TYR 145 N -1.67 3.38 0.00 2.13 2.02 -1.07 -4.75 117.35 117.40 1qsi s TYR 145 Ca 0.33 1.68 0.00 0.00 -0.37 0.00 0.00 57.07 58.70 1qsi s TYR 145 Cb 0.20 -3.11 0.00 0.00 -0.40 0.00 0.00 41.96 38.65 1qsi s TYR 145 CO 0.17 -0.47 0.00 -2.39 -1.57 0.00 0.00 175.55 171.29