#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 3.35 0.05 6.34 5.04 -1.26 -4.61 115.29 124.21 1qsi s HIS 2 Ca 0.00 -2.29 0.04 0.00 -1.54 0.00 0.00 55.06 51.27 1qsi s HIS 2 Cb 0.00 -2.18 -0.04 0.00 0.04 0.00 0.00 32.58 30.40 1qsi s HIS 2 CO 0.00 -0.87 -0.03 -0.51 -2.34 0.00 0.00 174.74 170.99 1qsi s LEU 3 N 1.12 3.34 0.66 8.88 1.43 -1.26 -5.11 118.68 127.74 1qsi s LEU 3 Ca -0.04 -0.17 -0.12 0.00 -1.03 0.00 0.00 54.13 52.76 1qsi s LEU 3 Cb -0.20 -2.02 -0.01 0.00 0.03 0.00 0.00 46.19 44.00 1qsi s LEU 3 CO -0.04 0.22 1.06 0.42 0.23 0.00 0.00 176.35 178.24 1qsi s THR 4 N -1.18 4.00 0.43 5.49 -4.23 -1.26 -4.79 115.64 114.10 1qsi s THR 4 Ca 0.22 0.74 0.15 0.00 -1.18 0.00 0.00 61.69 61.62 1qsi s THR 4 Cb -0.11 -3.41 0.34 0.00 1.34 0.00 0.00 72.50 70.65 1qsi s THR 4 CO 0.13 -0.76 1.95 -0.65 -0.54 0.00 0.00 174.62 174.76 1qsi h PRO 5 N -0.32 0.38 -0.60 3.99 0.11 -1.99 -0.64 132.00 132.94 1qsi h PRO 5 Ca -0.45 -0.02 -0.07 0.00 0.11 0.00 0.00 66.00 65.57 1qsi h PRO 5 Cb 1.21 -0.09 -0.02 0.00 0.11 0.00 0.00 31.00 32.21 1qsi h PRO 5 CO 0.57 0.25 0.09 1.05 -0.21 0.00 0.00 178.00 179.75 1qsi h GLU 6 N 0.40 1.00 -0.26 1.05 9.09 -1.99 -1.45 114.58 122.40 1qsi h GLU 6 Ca 0.32 -0.27 -0.12 0.00 0.05 0.00 0.00 59.36 59.34 1qsi h GLU 6 Cb 0.69 -0.11 -0.00 0.00 -1.65 0.00 0.00 28.75 27.68 1qsi h GLU 6 CO -0.09 0.95 -0.29 0.93 0.05 0.00 0.00 179.01 180.56 1qsi h GLU 7 N 0.90 0.66 -0.51 1.06 5.08 -1.60 -1.27 114.58 118.90 1qsi h GLU 7 Ca 0.18 -0.36 0.01 0.00 -1.00 0.00 0.00 59.36 58.19 1qsi h GLU 7 Cb 0.44 0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.68 1qsi h GLU 7 CO 0.01 0.97 0.34 -0.22 -1.00 0.00 0.00 179.01 179.11 1qsi h LYS 8 N 0.39 0.67 -0.33 2.33 3.64 -1.08 -0.47 116.57 121.71 1qsi h LYS 8 Ca 0.04 -0.04 -0.10 0.00 -1.27 0.00 0.00 60.65 59.28 1qsi h LYS 8 Cb 0.86 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 32.51 1qsi h LYS 8 CO 0.07 0.44 -0.21 0.66 -2.27 0.00 0.00 179.45 178.14 1qsi h SER 9 N 0.69 0.62 -0.66 4.20 4.64 -1.19 -1.96 113.55 119.89 1qsi h SER 9 Ca 0.19 -0.21 -0.01 0.00 -0.47 0.00 0.00 61.79 61.29 1qsi h SER 9 Cb -0.07 -0.17 -0.03 0.00 -0.31 0.00 0.00 62.40 61.82 1qsi h SER 9 CO -0.04 0.83 0.36 0.00 -0.87 0.00 0.00 176.83 177.11 1qsi h ALA 10 N 1.22 0.84 -0.08 5.18 0.00 -0.69 0.30 119.26 126.03 1qsi h ALA 10 Ca 0.08 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 1qsi h ALA 10 Cb 0.67 -0.26 -0.00 0.00 0.00 0.00 0.00 17.79 18.19 1qsi h ALA 10 CO 0.05 0.36 0.02 0.28 0.00 0.00 0.00 179.25 179.96 1qsi h VAL 11 N 0.90 1.18 -0.14 0.00 2.07 -0.86 -2.79 116.25 116.61 1qsi h VAL 11 Ca 0.23 -0.55 -0.00 0.00 0.82 0.00 0.00 66.70 67.20 1qsi h VAL 11 Cb 0.04 1.39 -0.01 0.00 -1.52 0.00 0.00 31.29 31.20 1qsi h VAL 11 CO -0.04 0.16 0.08 0.74 0.02 0.00 0.00 177.57 178.53 1qsi h THR 12 N -0.06 1.07 -0.09 2.57 2.02 -1.22 -1.49 112.91 115.72 1qsi h THR 12 Ca 0.03 -0.19 0.03 0.00 0.77 0.00 0.00 66.41 67.04 1qsi h THR 12 Cb 0.23 0.95 -0.03 0.00 -1.74 0.00 0.00 68.15 67.56 1qsi h THR 12 CO -0.00 0.07 -0.07 0.00 0.37 0.00 0.00 175.52 175.89 1qsi h ALA 13 N 1.00 0.01 -0.62 6.16 0.00 -0.93 -2.24 119.26 122.64 1qsi h ALA 13 Ca 0.05 0.04 -0.08 0.00 0.00 0.00 0.00 54.91 54.91 1qsi h ALA 13 Cb 0.04 0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.95 1qsi h ALA 13 CO -0.01 -0.53 0.06 1.25 0.00 0.00 0.00 179.25 180.02 1qsi h LEU 14 N -0.08 1.02 -1.68 0.00 5.85 -1.39 -2.96 115.31 116.08 1qsi h LEU 14 Ca 0.06 -0.28 -0.00 0.00 0.84 0.00 0.00 57.88 58.49 1qsi h LEU 14 Cb 0.16 -0.27 -0.01 0.00 0.37 0.00 0.00 40.66 40.90 1qsi h LEU 14 CO -0.14 1.05 0.16 -0.25 -0.34 0.00 0.00 178.44 178.92 1qsi h TRP 15 N 0.96 0.36 0.00 1.25 2.91 -0.94 -1.51 115.95 118.97 1qsi h TRP 15 Ca 0.18 0.00 0.00 0.00 1.13 0.00 0.00 58.89 60.21 1qsi h TRP 15 Cb 0.49 -0.12 0.00 0.00 -0.51 0.00 0.00 29.16 29.02 1qsi h TRP 15 CO 0.04 0.25 0.00 0.78 -1.03 0.00 0.00 178.44 178.47 1qsi h GLY 16 N 0.43 0.00 -0.55 2.65 0.00 -1.23 -1.47 103.07 102.89 1qsi h GLY 16 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.43 1qsi h GLY 16 CO -0.02 0.00 -0.56 0.28 0.00 0.00 0.00 176.54 176.24 1qsi n LYS 17 N -2.29 0.86 -2.95 4.80 5.02 -0.57 -4.95 118.16 118.08 1qsi n LYS 17 Ca -0.01 -0.69 -0.40 0.00 -2.02 0.00 0.00 58.31 55.20 1qsi n LYS 17 Cb 0.09 -1.49 -0.05 0.00 -0.02 0.00 0.00 35.03 33.56 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 -2.61 4.71 -0.57 -0.18 1.01 -0.56 -5.00 120.40 117.20 1qsi s VAL 18 Ca 0.17 1.68 -0.22 0.00 0.00 0.00 0.00 61.98 63.61 1qsi s VAL 18 Cb 0.18 -4.14 0.06 0.00 0.00 0.00 0.00 36.38 32.48 1qsi s VAL 18 CO 0.63 0.35 0.84 0.21 0.00 0.00 0.00 175.10 177.14 1qsi s ASN 19 N -0.03 6.25 0.23 3.32 3.84 -1.26 -4.93 114.94 122.35 1qsi s ASN 19 Ca 0.40 -0.77 -0.07 0.00 0.21 0.00 0.00 52.86 52.62 1qsi s ASN 19 Cb -0.21 -2.38 0.29 0.00 -0.55 0.00 0.00 41.25 38.40 1qsi s ASN 19 CO 0.24 -1.18 1.84 0.58 -2.79 0.00 0.00 177.10 175.78 1qsi h VAL 20 N 5.95 1.02 -0.48 -5.21 2.07 -1.94 -0.88 116.25 116.79 1qsi h VAL 20 Ca -0.28 -0.29 -0.03 0.00 0.82 0.00 0.00 66.70 66.92 1qsi h VAL 20 Cb 1.08 0.09 -0.02 0.00 -1.52 0.00 0.00 31.29 30.92 1qsi h VAL 20 CO 1.08 0.16 0.17 0.44 0.02 0.00 0.00 177.57 179.43 1qsi h ASP 21 N 0.86 0.68 0.12 0.57 5.19 -1.91 -0.60 116.42 121.33 1qsi h ASP 21 Ca 0.34 -0.19 -0.01 0.00 -0.62 0.00 0.00 57.03 56.55 1qsi h ASP 21 Cb 0.16 -0.18 0.00 0.00 0.18 0.00 0.00 39.33 39.49 1qsi h ASP 21 CO -0.17 0.69 -0.06 -0.08 -3.12 0.00 0.00 179.24 176.50 1qsi h GLU 22 N 0.63 -0.16 -0.66 3.56 4.81 -1.90 -1.92 114.58 118.95 1qsi h GLU 22 Ca 0.16 0.01 -0.03 0.00 -0.13 0.00 0.00 59.36 59.37 1qsi h GLU 22 Cb 0.24 0.04 -0.03 0.00 0.63 0.00 0.00 28.75 29.63 1qsi h GLU 22 CO -0.01 0.15 0.30 0.28 -0.73 0.00 0.00 179.01 179.00 1qsi h VAL 23 N -0.48 1.22 0.12 0.32 2.07 -1.17 -2.04 116.25 116.29 1qsi h VAL 23 Ca -0.02 -0.64 -0.00 0.00 0.82 0.00 0.00 66.70 66.86 1qsi h VAL 23 Cb 0.38 0.39 -0.00 0.00 -1.52 0.00 0.00 31.29 30.54 1qsi h VAL 23 CO 0.03 0.26 -0.07 1.23 0.02 0.00 0.00 177.57 179.04 1qsi h GLY 24 N 1.02 -0.18 1.11 2.17 0.00 -0.97 0.22 103.07 106.45 1qsi h GLY 24 Ca 0.23 0.08 -0.01 0.00 0.00 0.00 0.00 47.33 47.62 1qsi h GLY 24 CO -0.03 -0.07 0.47 -1.33 0.00 0.00 0.00 176.54 175.58 1qsi h GLY 25 N -0.18 1.25 1.05 4.60 0.00 -1.20 -1.15 103.07 107.44 1qsi h GLY 25 Ca -0.01 -0.55 -0.16 0.00 0.00 0.00 0.00 47.33 46.61 1qsi h GLY 25 CO 0.01 0.53 -0.46 -2.09 0.00 0.00 0.00 176.54 174.54 1qsi h GLU 26 N 1.17 0.78 -0.06 4.80 4.81 -1.02 0.18 114.58 125.25 1qsi h GLU 26 Ca 0.30 -0.48 -0.01 0.00 -0.13 0.00 0.00 59.36 59.04 1qsi h GLU 26 Cb 0.02 0.05 -0.00 0.00 0.63 0.00 0.00 28.75 29.45 1qsi h GLU 26 CO -0.05 1.11 -0.00 0.00 -0.73 0.00 0.00 179.01 179.34 1qsi h ALA 27 N 0.66 0.08 -0.51 2.92 0.00 -0.43 0.05 119.26 122.02 1qsi h ALA 27 Ca 0.02 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 54.74 1qsi h ALA 27 Cb 1.06 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.81 1qsi h ALA 27 CO 0.10 -0.25 0.26 1.25 0.00 0.00 0.00 179.25 180.61 1qsi h LEU 28 N -0.19 0.66 -0.56 0.00 5.85 -1.23 0.94 115.31 120.78 1qsi h LEU 28 Ca 0.02 -0.12 0.02 0.00 0.84 0.00 0.00 57.88 58.64 1qsi h LEU 28 Cb 0.34 -0.17 -0.03 0.00 0.37 0.00 0.00 40.66 41.16 1qsi h LEU 28 CO 0.00 0.59 0.35 1.23 -0.34 0.00 0.00 178.44 180.27 1qsi h GLY 29 N 0.68 0.80 1.47 3.75 0.00 -0.85 -2.45 103.07 106.46 1qsi h GLY 29 Ca 0.18 -0.27 -0.07 0.00 0.00 0.00 0.00 47.33 47.17 1qsi h GLY 29 CO -0.02 0.24 -0.07 3.21 0.00 0.00 0.00 176.54 179.90 1qsi h ARG 30 N 0.70 0.65 -0.22 4.80 3.08 -0.63 -1.88 114.38 120.88 1qsi h ARG 30 Ca 0.22 -0.18 0.03 0.00 0.07 0.00 0.00 59.98 60.11 1qsi h ARG 30 Cb -0.02 -0.07 -0.03 0.00 0.08 0.00 0.00 29.97 29.94 1qsi h ARG 30 CO -0.08 0.71 0.06 1.25 -1.07 0.00 0.00 179.97 180.84 1qsi h LEU 31 N 0.60 0.05 -1.48 3.04 5.85 -0.45 0.21 115.31 123.13 1qsi h LEU 31 Ca 0.11 0.03 -0.03 0.00 0.84 0.00 0.00 57.88 58.83 1qsi h LEU 31 Cb 0.48 0.03 -0.01 0.00 0.37 0.00 0.00 40.66 41.52 1qsi h LEU 31 CO 0.03 0.06 -0.01 -0.07 -0.34 0.00 0.00 178.44 178.10 1qsi h LEU 32 N 0.15 0.29 0.12 2.25 4.07 -1.03 -1.58 115.31 119.58 1qsi h LEU 32 Ca 0.10 -0.04 -0.16 0.00 0.08 0.00 0.00 57.88 57.85 1qsi h LEU 32 Cb 0.08 -0.07 0.02 0.00 1.08 0.00 0.00 40.66 41.76 1qsi h LEU 32 CO -0.11 0.36 -0.71 0.58 -1.08 0.00 0.00 178.44 177.47 1qsi h VAL 33 N 0.31 1.55 0.00 1.22 2.07 -1.10 -3.25 116.25 117.05 1qsi h VAL 33 Ca 0.07 -2.52 -0.19 0.00 0.82 0.00 0.00 66.70 64.89 1qsi h VAL 33 Cb 0.24 3.23 -0.03 0.00 -1.52 0.00 0.00 31.29 33.21 1qsi h VAL 33 CO 0.01 0.71 -0.89 0.58 0.02 0.00 0.00 177.57 177.99 1qsi h VAL 34 N -0.45 1.51 -2.58 2.57 2.07 -0.97 -3.37 116.25 115.03 1qsi h VAL 34 Ca -0.12 -3.14 -0.60 0.00 0.82 0.00 0.00 66.70 63.66 1qsi h VAL 34 Cb 1.56 2.74 -0.40 0.00 -1.52 0.00 0.00 31.29 33.68 1qsi h VAL 34 CO 0.13 0.86 -0.80 -1.22 0.02 0.00 0.00 177.57 176.56 1qsi n TYR 35 N -3.32 1.18 0.30 1.57 4.01 -0.60 -4.98 117.16 115.33 1qsi n TYR 35 Ca 0.00 -3.80 0.19 0.00 -0.16 0.00 0.00 57.90 54.13 1qsi n TYR 35 Cb 0.89 -0.22 0.97 0.00 -0.31 0.00 0.00 39.34 40.67 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 5.21 0.00 0.00 -0.72 0.13 -1.73 -1.13 132.00 133.77 1qsi h PRO 36 Ca 0.20 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.33 1qsi h PRO 36 Cb 0.82 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.95 1qsi h PRO 36 CO 0.56 0.00 0.00 0.11 -0.23 0.00 0.00 178.00 178.44 1qsi h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.91 -0.88 115.95 114.81 1qsi h TRP 37 Ca 0.02 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.00 1qsi h TRP 37 Cb 0.39 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.63 1qsi h TRP 37 CO 0.00 0.00 0.00 0.25 0.09 0.00 0.00 178.44 178.78 1qsi n THR 38 N -2.82 0.90 0.36 0.12 -2.24 -0.43 -2.33 114.28 107.84 1qsi n THR 38 Ca -0.00 0.22 0.12 0.00 -2.27 0.00 0.00 64.05 62.12 1qsi n THR 38 Cb 0.19 -1.04 0.53 0.00 -2.10 0.00 0.00 70.33 67.90 1qsi n THR 38 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 1qsi h GLN 39 N 0.00 0.00 -0.27 -0.78 4.20 -1.35 -3.28 115.11 113.62 1qsi h GLN 39 Ca 0.00 0.00 0.08 0.00 0.06 0.00 0.00 58.65 58.79 1qsi h GLN 39 Cb 0.31 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.08 1qsi h GLN 39 CO 0.00 0.00 0.30 0.07 -0.67 0.00 0.00 178.83 178.53 1qsi h ARG 40 N 0.00 0.00 -0.01 1.46 0.11 -1.67 -1.13 114.38 113.15 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 0.34 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.42 1qsi h ARG 40 CO 0.00 0.00 -0.32 1.19 0.10 0.00 0.00 179.97 180.94 1qsi n PHE 41 N -3.74 0.00 -1.25 4.08 3.01 -1.24 -4.27 117.46 114.05 1qsi n PHE 41 Ca 0.04 0.00 0.06 0.00 1.01 0.00 0.00 57.45 58.56 1qsi n PHE 41 Cb 0.44 -0.16 0.19 0.00 -0.01 0.00 0.00 39.48 39.95 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 -0.89 0.43 0.29 1.38 3.01 -0.43 -4.73 117.46 116.52 1qsi n PHE 42 Ca 0.10 -1.21 0.18 0.00 1.01 0.00 0.00 57.45 57.54 1qsi n PHE 42 Cb 0.34 -0.28 0.95 0.00 -0.01 0.00 0.00 39.48 40.48 1qsi n PHE 42 CO 0.00 0.00 0.00 1.05 1.01 0.00 0.00 176.76 178.82 1qsi h GLU 43 N 0.82 0.00 -0.01 -1.08 4.11 -1.74 -0.13 114.58 116.55 1qsi h GLU 43 Ca 0.05 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.48 1qsi h GLU 43 Cb 1.24 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.49 1qsi h GLU 43 CO 0.13 0.00 -0.10 -1.13 0.07 0.00 0.00 179.01 177.98 1qsi n SER 44 N -3.29 0.76 0.14 3.06 3.41 -1.26 -3.99 113.62 112.45 1qsi n SER 44 Ca -0.01 -0.91 0.13 0.00 -0.26 0.00 0.00 58.87 57.82 1qsi n SER 44 Cb 0.26 -0.01 0.39 0.00 -0.26 0.00 0.00 64.21 64.59 1qsi n SER 44 CO 0.00 0.00 0.00 -0.26 -0.16 0.00 0.00 175.04 174.62 1qsi h PHE 45 N 1.05 0.00 0.00 7.33 0.05 -1.39 -3.50 116.94 120.48 1qsi h PHE 45 Ca 0.00 0.00 0.00 0.00 3.82 0.00 0.00 57.97 61.79 1qsi h PHE 45 Cb 0.37 0.00 0.00 0.00 2.00 0.00 0.00 35.95 38.32 1qsi h PHE 45 CO 0.00 0.00 0.00 0.41 -0.18 0.00 0.00 178.31 178.54 1qsi n GLY 46 N 1.01 0.79 3.66 -1.45 0.00 -1.26 -4.69 105.19 103.25 1qsi n GLY 46 Ca 0.04 -1.68 -0.43 0.00 0.00 0.00 0.00 46.02 43.96 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 6.89 -0.07 1.61 3.68 -1.26 -4.84 116.67 118.67 1qsi s ASP 47 Ca 0.00 1.81 0.10 0.00 2.13 0.00 0.00 52.55 56.59 1qsi s ASP 47 Cb 0.00 -2.54 0.18 0.00 -1.45 0.00 0.00 42.92 39.11 1qsi s ASP 47 CO 0.00 -0.79 1.09 0.18 0.13 0.00 0.00 175.17 175.77 1qsi n LEU 48 N 6.69 1.24 -0.22 -1.34 4.77 -1.26 -4.29 117.00 122.59 1qsi n LEU 48 Ca 0.15 -2.14 -0.03 0.00 -0.03 0.00 0.00 56.01 53.96 1qsi n LEU 48 Cb 0.44 -0.22 0.08 0.00 -2.33 0.00 0.00 43.42 41.39 1qsi n LEU 48 CO 0.57 0.53 1.10 0.77 -1.33 0.00 0.00 177.39 179.03 1qsi h SER 49 N 0.12 0.59 -3.51 -1.43 4.64 -1.93 -3.44 113.55 108.59 1qsi h SER 49 Ca -0.01 0.01 -0.42 0.00 -0.47 0.00 0.00 61.79 60.90 1qsi h SER 49 Cb 1.23 -0.11 -0.14 0.00 -0.31 0.00 0.00 62.40 63.07 1qsi h SER 49 CO 0.01 0.40 -0.66 0.42 -0.87 0.00 0.00 176.83 176.13 1qsi s THR 50 N -6.11 1.25 0.19 2.95 -4.23 -1.26 -5.03 115.64 103.40 1qsi s THR 50 Ca -0.13 -2.06 -0.12 0.00 -1.18 0.00 0.00 61.69 58.20 1qsi s THR 50 Cb 0.15 -2.40 0.12 0.00 1.34 0.00 0.00 72.50 71.71 1qsi s THR 50 CO 0.76 -0.30 1.72 -0.65 -0.54 0.00 0.00 174.62 175.61 1qsi h PRO 51 N 2.39 0.26 -0.80 3.99 0.11 -1.98 0.10 132.00 136.07 1qsi h PRO 51 Ca -0.39 -0.02 -0.01 0.00 0.11 0.00 0.00 66.00 65.69 1qsi h PRO 51 Cb 1.23 -0.06 -0.04 0.00 0.11 0.00 0.00 31.00 32.24 1qsi h PRO 51 CO 0.66 0.17 0.44 -0.44 -0.21 0.00 0.00 178.00 178.62 1qsi h ASP 52 N 0.27 0.98 -0.26 -2.05 3.32 -1.98 0.12 116.42 116.82 1qsi h ASP 52 Ca 0.27 -0.08 -0.01 0.00 0.02 0.00 0.00 57.03 57.23 1qsi h ASP 52 Cb 0.35 -0.25 -0.01 0.00 0.22 0.00 0.00 39.33 39.64 1qsi h ASP 52 CO -0.33 0.78 0.13 0.00 -1.72 0.00 0.00 179.24 178.11 1qsi h ALA 53 N 1.38 0.34 0.49 3.45 0.00 -1.54 -1.77 119.26 121.60 1qsi h ALA 53 Ca 0.28 -0.08 -0.02 0.00 0.00 0.00 0.00 54.91 55.08 1qsi h ALA 53 Cb 0.01 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.71 1qsi h ALA 53 CO -0.05 -0.11 -0.23 0.28 0.00 0.00 0.00 179.25 179.14 1qsi h VAL 54 N 0.30 0.52 -0.16 0.00 2.07 -0.42 -2.15 116.25 116.40 1qsi h VAL 54 Ca 0.09 -0.07 0.01 0.00 0.82 0.00 0.00 66.70 67.55 1qsi h VAL 54 Cb 0.10 0.55 -0.01 0.00 -1.52 0.00 0.00 31.29 30.42 1qsi h VAL 54 CO -0.01 0.01 0.11 0.24 0.02 0.00 0.00 177.57 177.94 1qsi h MET 55 N -0.70 0.19 -0.02 1.57 2.86 -0.75 -2.79 114.93 115.30 1qsi h MET 55 Ca -0.07 -0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.56 1qsi h MET 55 Cb 0.52 -0.04 0.00 0.00 0.06 0.00 0.00 31.60 32.14 1qsi h MET 55 CO 0.11 0.13 -0.02 0.41 1.06 0.00 0.00 176.91 178.59 1qsi n GLY 56 N -1.52 0.26 3.67 8.32 0.00 -0.67 -4.88 105.19 110.37 1qsi n GLY 56 Ca -0.00 -0.52 -0.42 0.00 0.00 0.00 0.00 46.02 45.07 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 -2.04 6.80 0.44 1.61 3.84 -0.82 -4.91 114.94 119.86 1qsi s ASN 57 Ca 0.34 2.06 0.13 0.00 0.21 0.00 0.00 52.86 55.59 1qsi s ASN 57 Cb 0.21 -2.54 0.97 0.00 -0.55 0.00 0.00 41.25 39.33 1qsi s ASN 57 CO 0.34 -0.82 2.00 1.55 -2.79 0.00 0.00 177.10 177.38 1qsi h PRO 58 N 8.62 0.11 0.01 0.43 0.13 -1.91 -1.96 132.00 137.43 1qsi h PRO 58 Ca -0.35 -0.02 -0.24 0.00 -0.87 0.00 0.00 66.00 64.52 1qsi h PRO 58 Cb 1.16 -0.02 0.01 0.00 0.13 0.00 0.00 31.00 32.28 1qsi h PRO 58 CO 0.94 0.22 -0.99 0.87 -0.23 0.00 0.00 178.00 178.82 1qsi h LYS 59 N 0.11 0.46 -0.34 0.86 6.56 -1.91 -1.50 116.57 120.81 1qsi h LYS 59 Ca 0.02 -0.51 0.00 0.00 -1.06 0.00 0.00 60.65 59.10 1qsi h LYS 59 Cb 0.26 0.15 -0.02 0.00 -0.57 0.00 0.00 32.23 32.05 1qsi h LYS 59 CO 0.02 1.16 0.22 0.28 -2.06 0.00 0.00 179.45 179.07 1qsi h VAL 60 N 0.25 1.10 -0.54 0.50 2.07 -1.79 0.26 116.25 118.10 1qsi h VAL 60 Ca -0.10 -0.19 0.02 0.00 0.82 0.00 0.00 66.70 67.25 1qsi h VAL 60 Cb 1.64 0.61 -0.03 0.00 -1.52 0.00 0.00 31.29 31.99 1qsi h VAL 60 CO 0.18 0.09 0.34 0.11 0.02 0.00 0.00 177.57 178.31 1qsi h LYS 61 N 0.46 0.65 -0.40 1.57 1.57 -1.31 0.14 116.57 119.25 1qsi h LYS 61 Ca 0.12 -0.04 0.02 0.00 -1.87 0.00 0.00 60.65 58.89 1qsi h LYS 61 Cb -0.03 -0.15 -0.03 0.00 0.08 0.00 0.00 32.23 32.10 1qsi h LYS 61 CO -0.03 0.43 0.22 0.00 -0.57 0.00 0.00 179.45 179.50 1qsi h ALA 62 N 1.22 0.50 -0.47 3.86 0.00 -1.03 -0.66 119.26 122.69 1qsi h ALA 62 Ca 0.21 0.00 -0.09 0.00 0.00 0.00 0.00 54.91 55.03 1qsi h ALA 62 Cb -0.02 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.67 1qsi h ALA 62 CO -0.07 -0.13 -0.07 1.25 0.00 0.00 0.00 179.25 180.23 1qsi h HIS 63 N 0.44 0.97 -0.94 0.00 -0.00 -0.72 -2.70 115.15 112.20 1qsi h HIS 63 Ca 0.16 -0.19 0.04 0.00 -0.00 0.00 0.00 60.37 60.38 1qsi h HIS 63 Cb 0.04 -0.24 -0.06 0.00 -0.00 0.00 0.00 27.41 27.15 1qsi h HIS 63 CO -0.09 0.94 0.61 0.78 -0.00 0.00 0.00 177.93 180.18 1qsi h GLY 64 N 0.72 1.36 1.13 5.26 0.00 -0.15 -1.33 103.07 110.06 1qsi h GLY 64 Ca 0.12 -0.46 -0.09 0.00 0.00 0.00 0.00 47.33 46.91 1qsi h GLY 64 CO 0.04 0.38 0.03 0.07 0.00 0.00 0.00 176.54 177.06 1qsi h LYS 65 N 1.16 1.05 0.43 4.80 2.10 -1.01 -1.57 116.57 123.53 1qsi h LYS 65 Ca 0.38 -0.31 -0.02 0.00 -2.00 0.00 0.00 60.65 58.70 1qsi h LYS 65 Cb 0.05 -0.11 0.00 0.00 -0.90 0.00 0.00 32.23 31.28 1qsi h LYS 65 CO -0.12 1.01 -0.21 -0.22 -2.00 0.00 0.00 179.45 177.91 1qsi h LYS 66 N 0.97 -0.55 0.22 0.07 3.64 -1.03 -0.79 116.57 119.10 1qsi h LYS 66 Ca 0.18 0.04 -0.01 0.00 -1.27 0.00 0.00 60.65 59.59 1qsi h LYS 66 Cb 0.51 0.13 0.00 0.00 -0.41 0.00 0.00 32.23 32.46 1qsi h LYS 66 CO 0.02 -0.33 -0.10 0.28 -2.27 0.00 0.00 179.45 177.05 1qsi h VAL 67 N -0.65 0.81 0.00 2.00 2.07 -1.27 -2.68 116.25 116.54 1qsi h VAL 67 Ca -0.06 -0.15 -0.06 0.00 0.82 0.00 0.00 66.70 67.25 1qsi h VAL 67 Cb 0.48 0.91 -0.01 0.00 -1.52 0.00 0.00 31.29 31.15 1qsi h VAL 67 CO 0.10 0.03 -0.26 -0.07 0.02 0.00 0.00 177.57 177.39 1qsi h LEU 68 N -0.37 0.00 -0.52 2.57 -0.00 -1.33 -1.60 115.31 114.05 1qsi h LEU 68 Ca -0.03 0.00 -0.04 0.00 -0.00 0.00 0.00 57.88 57.81 1qsi h LEU 68 Cb 0.28 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 40.92 1qsi h LEU 68 CO 0.05 0.26 0.16 1.23 -0.00 0.00 0.00 178.44 180.14 1qsi h GLY 69 N 1.39 0.88 0.93 0.83 0.00 -1.03 0.39 103.07 106.45 1qsi h GLY 69 Ca -0.00 -0.52 -0.02 0.00 0.00 0.00 0.00 47.33 46.78 1qsi h GLY 69 CO 0.03 0.49 0.14 0.00 0.00 0.00 0.00 176.54 177.20 1qsi h ALA 70 N 1.02 0.48 -0.13 3.60 0.00 -1.10 -2.00 119.26 121.13 1qsi h ALA 70 Ca 0.17 -0.14 0.04 0.00 0.00 0.00 0.00 54.91 54.97 1qsi h ALA 70 Cb 0.28 -0.14 -0.04 0.00 0.00 0.00 0.00 17.79 17.89 1qsi h ALA 70 CO -0.00 0.09 -0.14 0.35 0.00 0.00 0.00 179.25 179.55 1qsi h PHE 71 N 0.44 -0.35 -0.44 0.00 3.57 -1.09 -1.90 116.94 117.17 1qsi h PHE 71 Ca 0.12 0.02 0.08 0.00 3.53 0.00 0.00 57.97 61.72 1qsi h PHE 71 Cb 0.21 0.17 -0.07 0.00 2.79 0.00 0.00 35.95 39.05 1qsi h PHE 71 CO 0.00 -0.20 0.01 1.03 -2.23 0.00 0.00 178.31 176.92 1qsi h SER 72 N -0.17 -0.16 -0.07 0.41 0.87 -0.75 -1.13 113.55 112.54 1qsi h SER 72 Ca 0.09 0.10 -0.04 0.00 -1.23 0.00 0.00 61.79 60.71 1qsi h SER 72 Cb 0.30 0.17 -0.01 0.00 -0.44 0.00 0.00 62.40 62.42 1qsi h SER 72 CO -0.23 -0.05 -0.05 0.44 -0.53 0.00 0.00 176.83 176.42 1qsi h ASP 73 N 0.12 0.26 -0.00 6.23 3.32 -1.22 -2.10 116.42 123.04 1qsi h ASP 73 Ca 0.22 -0.04 -0.02 0.00 0.02 0.00 0.00 57.03 57.21 1qsi h ASP 73 Cb 0.31 -0.07 -0.01 0.00 0.22 0.00 0.00 39.33 39.79 1qsi h ASP 73 CO -0.35 0.35 -0.04 1.23 -1.72 0.00 0.00 179.24 178.71 1qsi h GLY 74 N 0.64 0.14 2.00 2.75 0.00 -0.38 -2.63 103.07 105.58 1qsi h GLY 74 Ca 0.06 -0.07 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1qsi h GLY 74 CO 0.01 0.06 0.00 1.41 0.00 0.00 0.00 176.54 178.02 1qsi h LEU 75 N 0.13 0.00 0.00 3.11 3.38 -0.97 -0.39 115.31 120.57 1qsi h LEU 75 Ca 0.03 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.00 1qsi h LEU 75 Cb 0.17 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.92 1qsi h LEU 75 CO 0.01 0.00 -0.26 0.00 0.09 0.00 0.00 178.44 178.27 1qsi n ALA 76 N -1.81 2.84 -2.45 1.53 0.00 -0.99 -4.09 120.51 115.54 1qsi n ALA 76 Ca 0.01 -0.20 -0.19 0.00 0.00 0.00 0.00 53.44 53.06 1qsi n ALA 76 Cb 0.19 -1.30 0.02 0.00 0.00 0.00 0.00 19.45 18.36 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 -1.66 2.51 0.27 0.00 8.25 -0.16 -4.86 115.22 119.57 1qsi n HIS 77 Ca 0.06 -2.70 0.11 0.00 -0.26 0.00 0.00 57.72 54.92 1qsi n HIS 77 Cb 0.36 -0.23 0.74 0.00 1.12 0.00 0.00 29.99 31.99 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 2.57 0.00 -0.74 2.41 3.38 -1.71 0.44 115.31 121.67 1qsi h LEU 78 Ca 0.18 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.15 1qsi h LEU 78 Cb 1.17 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.92 1qsi h LEU 78 CO 0.67 0.01 0.00 0.44 0.09 0.00 0.00 178.44 179.65 1qsi h ASP 79 N 0.00 0.00 -1.44 -0.43 3.45 -1.89 -2.66 116.42 113.45 1qsi h ASP 79 Ca -0.00 0.00 -0.41 0.00 0.43 0.00 0.00 57.03 57.05 1qsi h ASP 79 Cb 0.02 0.00 -0.33 0.00 -0.56 0.00 0.00 39.33 38.45 1qsi h ASP 79 CO 0.00 0.00 -1.00 -3.20 -1.57 0.00 0.00 179.24 173.47 1qsi n ASN 80 N -2.75 0.01 -0.09 6.45 5.15 0.11 -4.81 115.26 119.33 1qsi n ASN 80 Ca 0.02 -3.18 -0.13 0.00 -0.60 0.00 0.00 54.58 50.70 1qsi n ASN 80 Cb 0.35 0.05 -0.04 0.00 -0.53 0.00 0.00 39.78 39.61 1qsi n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1qsi h LEU 81 N 2.99 0.74 -0.58 1.20 3.38 -1.64 -1.87 115.31 119.53 1qsi h LEU 81 Ca 0.04 -0.48 0.02 0.00 0.09 0.00 0.00 57.88 57.55 1qsi h LEU 81 Cb 1.01 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 41.52 1qsi h LEU 81 CO 0.40 1.06 0.37 0.11 0.09 0.00 0.00 178.44 180.47 1qsi h LYS 82 N 0.42 0.71 -0.54 1.13 1.57 -1.90 -0.84 116.57 117.13 1qsi h LYS 82 Ca 0.04 -0.04 -0.05 0.00 -1.87 0.00 0.00 60.65 58.73 1qsi h LYS 82 Cb 0.86 -0.16 -0.02 0.00 0.08 0.00 0.00 32.23 32.99 1qsi h LYS 82 CO 0.07 0.47 0.16 0.78 -0.57 0.00 0.00 179.45 180.36 1qsi h GLY 83 N 0.73 0.91 1.10 3.86 0.00 -1.95 -0.89 103.07 106.83 1qsi h GLY 83 Ca 0.22 -0.55 -0.02 0.00 0.00 0.00 0.00 47.33 46.98 1qsi h GLY 83 CO -0.08 0.51 0.43 -0.84 0.00 0.00 0.00 176.54 176.57 1qsi h THR 84 N 0.75 1.25 -0.29 4.70 2.02 -0.87 -3.20 112.91 117.27 1qsi h THR 84 Ca 0.17 -0.65 0.00 0.00 0.77 0.00 0.00 66.41 66.70 1qsi h THR 84 Cb 0.30 0.15 0.00 0.00 -1.74 0.00 0.00 68.15 66.86 1qsi h THR 84 CO -0.00 0.29 0.00 0.49 0.37 0.00 0.00 175.52 176.66 1qsi n PHE 85 N -4.33 0.36 -0.07 3.16 3.01 -0.36 -4.70 117.46 114.54 1qsi n PHE 85 Ca 0.08 -0.20 -0.07 0.00 1.01 0.00 0.00 57.45 58.28 1qsi n PHE 85 Cb 0.12 -0.00 -0.01 0.00 -0.01 0.00 0.00 39.48 39.58 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 4.16 0.06 -0.66 4.37 0.00 -1.15 0.47 119.26 126.52 1qsi h ALA 86 Ca 0.00 0.11 -0.00 0.00 0.00 0.00 0.00 54.91 55.01 1qsi h ALA 86 Cb 0.93 0.37 -0.03 0.00 0.00 0.00 0.00 17.79 19.05 1qsi h ALA 86 CO 0.00 -0.55 0.40 1.15 0.00 0.00 0.00 179.25 180.25 1qsi h THR 87 N -0.12 1.19 -0.24 0.00 2.02 -1.84 -1.28 112.91 112.65 1qsi h THR 87 Ca 0.15 -0.42 -0.10 0.00 0.77 0.00 0.00 66.41 66.82 1qsi h THR 87 Cb 0.35 0.28 -0.01 0.00 -1.74 0.00 0.00 68.15 67.03 1qsi h THR 87 CO -0.36 0.20 -0.27 -0.07 0.37 0.00 0.00 175.52 175.38 1qsi h LEU 88 N 0.89 0.47 0.01 2.58 3.38 -1.76 -1.43 115.31 119.45 1qsi h LEU 88 Ca 0.24 -0.16 0.01 0.00 0.09 0.00 0.00 57.88 58.05 1qsi h LEU 88 Cb -0.03 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.58 1qsi h LEU 88 CO -0.04 0.73 -0.04 -1.28 0.09 0.00 0.00 178.44 177.89 1qsi h SER 89 N 0.41 -0.11 -0.51 -0.43 0.87 0.55 -1.40 113.55 112.93 1qsi h SER 89 Ca 0.06 0.02 0.02 0.00 -1.23 0.00 0.00 61.79 60.65 1qsi h SER 89 Cb 0.69 0.04 -0.03 0.00 -0.44 0.00 0.00 62.40 62.66 1qsi h SER 89 CO 0.05 -0.06 0.30 -0.33 -0.53 0.00 0.00 176.83 176.27 1qsi h GLU 90 N -0.07 0.59 -0.71 2.24 5.08 -1.01 -2.16 114.58 118.53 1qsi h GLU 90 Ca 0.01 -0.04 0.04 0.00 -1.00 0.00 0.00 59.36 58.38 1qsi h GLU 90 Cb 0.09 -0.13 -0.05 0.00 0.50 0.00 0.00 28.75 29.16 1qsi h GLU 90 CO -0.03 0.39 0.43 1.25 -1.00 0.00 0.00 179.01 180.05 1qsi h LEU 91 N 0.61 0.69 -1.16 1.33 5.85 -1.00 0.63 115.31 122.26 1qsi h LEU 91 Ca 0.20 0.01 -0.08 0.00 0.84 0.00 0.00 57.88 58.85 1qsi h LEU 91 Cb 0.01 -0.14 -0.01 0.00 0.37 0.00 0.00 40.66 40.89 1qsi h LEU 91 CO -0.09 0.47 -0.27 0.45 -0.34 0.00 0.00 178.44 178.66 1qsi h HIS 92 N 0.83 0.27 0.00 1.25 3.86 -1.00 -1.10 115.15 119.26 1qsi h HIS 92 Ca 0.30 -0.05 -0.02 0.00 -1.16 0.00 0.00 60.37 59.43 1qsi h HIS 92 Cb 0.08 -0.07 -0.00 0.00 1.06 0.00 0.00 27.41 28.48 1qsi h HIS 92 CO -0.05 0.50 -0.17 0.00 0.86 0.00 0.00 177.93 179.07 1qsi h ASP 94 N -1.00 0.87 0.00 0.00 3.32 -0.92 -3.15 116.42 115.55 1qsi h ASP 94 Ca -0.03 -0.42 -0.27 0.00 0.02 0.00 0.00 57.03 56.33 1qsi h ASP 94 Cb 0.51 -0.24 -0.05 0.00 0.22 0.00 0.00 39.33 39.77 1qsi h ASP 94 CO -0.02 1.11 -2.01 0.29 -1.72 0.00 0.00 179.24 176.88 1qsi n LYS 95 N -4.21 0.59 0.07 3.56 4.76 -0.51 -4.71 118.16 117.72 1qsi n LYS 95 Ca -0.02 0.09 0.03 0.00 -2.87 0.00 0.00 58.31 55.54 1qsi n LYS 95 Cb 0.45 -1.36 -0.04 0.00 -1.84 0.00 0.00 35.03 32.25 1qsi n LYS 95 CO 0.00 0.00 0.00 -0.07 -1.37 0.00 0.00 177.40 175.96 1qsi h LEU 96 N 0.00 0.00 -1.60 -0.35 3.38 -1.38 -3.49 115.31 111.87 1qsi h LEU 96 Ca -0.40 0.00 -0.37 0.00 0.09 0.00 0.00 57.88 57.20 1qsi h LEU 96 Cb 1.65 0.00 0.12 0.00 0.09 0.00 0.00 40.66 42.52 1qsi h LEU 96 CO -0.05 0.44 -0.78 1.41 0.09 0.00 0.00 178.44 179.55 1qsi n HIS 97 N -2.93 -2.15 -3.67 1.13 8.25 -0.19 -4.95 115.22 110.70 1qsi n HIS 97 Ca -0.05 0.91 -0.37 0.00 -0.26 0.00 0.00 57.72 57.95 1qsi n HIS 97 Cb 0.76 -4.80 -0.11 0.00 1.12 0.00 0.00 29.99 26.96 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 -3.46 5.08 0.14 1.59 1.01 -0.36 -5.04 120.40 119.36 1qsi s VAL 98 Ca 0.07 0.09 -0.32 0.00 0.00 0.00 0.00 61.98 61.83 1qsi s VAL 98 Cb -0.03 -3.39 -0.11 0.00 0.00 0.00 0.00 36.38 32.84 1qsi s VAL 98 CO 0.76 0.31 1.80 -0.67 0.00 0.00 0.00 175.10 177.30 1qsi n ASP 99 N 4.74 3.97 0.13 3.32 4.64 -1.26 -4.77 116.55 127.31 1qsi n ASP 99 Ca -0.15 1.01 0.10 0.00 -1.38 0.00 0.00 54.79 54.37 1qsi n ASP 99 Cb 0.52 -1.54 0.49 0.00 -1.04 0.00 0.00 41.12 39.54 1qsi n ASP 99 CO 0.00 0.00 0.00 -2.65 -0.82 0.00 0.00 177.20 173.73 1qsi n PRO 100 N 5.13 0.13 0.14 -0.67 -0.02 -1.26 -0.32 135.00 138.12 1qsi n PRO 100 Ca 0.18 0.55 0.11 0.00 -2.02 0.00 0.00 63.50 62.32 1qsi n PRO 100 Cb 0.36 -1.87 0.62 0.00 -0.02 0.00 0.00 33.50 32.60 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 0.08 -0.21 -0.52 4.57 -1.98 -1.14 114.58 115.39 1qsi h GLU 101 Ca 0.00 -0.00 -0.03 0.00 -1.18 0.00 0.00 59.36 58.14 1qsi h GLU 101 Cb 0.11 -0.02 -0.01 0.00 -0.16 0.00 0.00 28.75 28.67 1qsi h GLU 101 CO 0.00 0.05 -0.02 -0.91 -1.18 0.00 0.00 179.01 176.96 1qsi h ASN 102 N 0.09 0.28 -0.63 1.04 2.35 -1.03 -1.74 115.58 115.92 1qsi h ASN 102 Ca 0.11 -0.04 -0.09 0.00 -0.55 0.00 0.00 56.30 55.73 1qsi h ASN 102 Cb 0.32 -0.07 -0.02 0.00 0.05 0.00 0.00 38.32 38.59 1qsi h ASN 102 CO -0.01 0.35 0.06 -0.26 -1.65 0.00 0.00 177.43 175.92 1qsi h PHE 103 N 0.30 1.16 -0.51 1.19 0.04 -1.39 -0.29 116.94 117.44 1qsi h PHE 103 Ca 0.07 -0.17 -0.07 0.00 2.80 0.00 0.00 57.97 60.59 1qsi h PHE 103 Cb 0.23 -0.31 -0.02 0.00 2.20 0.00 0.00 35.95 38.05 1qsi h PHE 103 CO 0.00 0.99 0.04 0.00 -0.60 0.00 0.00 178.31 178.75 1qsi h ARG 104 N 1.00 0.86 -0.16 1.51 3.08 -1.37 -0.90 114.38 118.39 1qsi h ARG 104 Ca 0.19 -0.25 -0.01 0.00 0.07 0.00 0.00 59.98 59.97 1qsi h ARG 104 Cb 0.49 -0.09 -0.01 0.00 0.08 0.00 0.00 29.97 30.44 1qsi h ARG 104 CO 0.02 0.87 0.05 -0.07 -1.07 0.00 0.00 179.97 179.77 1qsi h LEU 105 N 0.73 0.24 -1.24 3.04 3.38 -1.17 -2.07 115.31 118.23 1qsi h LEU 105 Ca 0.15 -0.21 0.01 0.00 0.09 0.00 0.00 57.88 57.92 1qsi h LEU 105 Cb 0.45 -0.06 -0.04 0.00 0.09 0.00 0.00 40.66 41.10 1qsi h LEU 105 CO 0.02 0.39 0.52 0.25 0.09 0.00 0.00 178.44 179.70 1qsi h LEU 106 N 0.08 0.88 -0.56 1.67 5.85 -0.97 -0.37 115.31 121.90 1qsi h LEU 106 Ca 0.05 -0.02 -0.00 0.00 0.84 0.00 0.00 57.88 58.75 1qsi h LEU 106 Cb 0.23 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 41.02 1qsi h LEU 106 CO -0.00 0.63 0.34 1.23 -0.34 0.00 0.00 178.44 180.30 1qsi h GLY 107 N 1.04 0.80 1.38 3.75 0.00 -0.88 0.14 103.07 109.30 1qsi h GLY 107 Ca 0.29 -0.33 -0.14 0.00 0.00 0.00 0.00 47.33 47.16 1qsi h GLY 107 CO -0.07 0.32 -0.37 3.43 0.00 0.00 0.00 176.54 179.86 1qsi h ASN 108 N 0.75 0.73 -0.41 0.19 2.35 -0.99 -1.87 115.58 116.32 1qsi h ASN 108 Ca 0.20 -0.31 -0.14 0.00 -0.55 0.00 0.00 56.30 55.50 1qsi h ASN 108 Cb -0.02 -0.20 -0.01 0.00 0.05 0.00 0.00 38.32 38.13 1qsi h ASN 108 CO -0.04 1.02 -0.28 0.58 -1.65 0.00 0.00 177.43 177.06 1qsi h VAL 109 N 0.57 1.27 -0.61 2.81 2.07 -0.34 -2.08 116.25 119.95 1qsi h VAL 109 Ca 0.06 -1.44 0.06 0.00 0.82 0.00 0.00 66.70 66.19 1qsi h VAL 109 Cb 0.89 1.23 -0.05 0.00 -1.52 0.00 0.00 31.29 31.84 1qsi h VAL 109 CO 0.08 0.49 0.32 0.25 0.02 0.00 0.00 177.57 178.72 1qsi h LEU 110 N 0.79 0.45 -0.52 2.57 5.85 -0.66 0.12 115.31 123.92 1qsi h LEU 110 Ca 0.09 0.04 0.01 0.00 0.84 0.00 0.00 57.88 58.86 1qsi h LEU 110 Cb 0.85 -0.05 -0.03 0.00 0.37 0.00 0.00 40.66 41.80 1qsi h LEU 110 CO 0.08 0.30 0.34 0.58 -0.34 0.00 0.00 178.44 179.39 1qsi h VAL 111 N 0.59 1.11 -0.81 1.05 2.07 -0.97 0.12 116.25 119.41 1qsi h VAL 111 Ca 0.28 -0.23 -0.02 0.00 0.82 0.00 0.00 66.70 67.54 1qsi h VAL 111 Cb 0.19 0.37 -0.04 0.00 -1.52 0.00 0.00 31.29 30.29 1qsi h VAL 111 CO -0.19 0.12 0.41 0.00 0.02 0.00 0.00 177.57 177.94 1qsi h VAL 113 N 1.14 1.25 -0.38 0.00 2.07 -0.32 0.01 116.25 120.03 1qsi h VAL 113 Ca 0.28 -0.90 -0.03 0.00 0.82 0.00 0.00 66.70 66.87 1qsi h VAL 113 Cb 0.09 0.63 -0.02 0.00 -1.52 0.00 0.00 31.29 30.47 1qsi h VAL 113 CO -0.04 0.34 0.11 -0.07 0.02 0.00 0.00 177.57 177.94 1qsi h LEU 114 N 0.93 0.56 -0.78 2.57 3.38 -0.72 0.26 115.31 121.51 1qsi h LEU 114 Ca 0.20 -0.21 -0.01 0.00 0.09 0.00 0.00 57.88 57.95 1qsi h LEU 114 Cb 0.33 -0.15 -0.04 0.00 0.09 0.00 0.00 40.66 40.90 1qsi h LEU 114 CO -0.00 0.62 0.43 0.00 0.09 0.00 0.00 178.44 179.58 1qsi h ALA 115 N 0.96 1.00 0.07 1.53 0.00 -0.93 0.12 119.26 122.01 1qsi h ALA 115 Ca 0.12 -0.12 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 1qsi h ALA 115 Cb 0.27 -0.31 0.00 0.00 0.00 0.00 0.00 17.79 17.74 1qsi h ALA 115 CO -0.00 0.50 -0.03 1.25 0.00 0.00 0.00 179.25 180.97 1qsi h HIS 116 N 1.08 -0.09 -0.38 0.00 -0.00 -0.63 0.14 115.15 115.27 1qsi h HIS 116 Ca 0.28 -0.00 0.01 0.00 -0.00 0.00 0.00 60.37 60.66 1qsi h HIS 116 Cb 0.02 0.03 -0.02 0.00 -0.00 0.00 0.00 27.41 27.44 1qsi h HIS 116 CO 0.00 0.15 0.23 0.45 -0.00 0.00 0.00 177.93 178.76 1qsi h HIS 117 N -0.32 0.44 0.00 5.26 -0.00 -0.31 -3.33 115.15 116.88 1qsi h HIS 117 Ca -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 60.37 60.37 1qsi h HIS 117 Cb 0.28 -0.14 0.00 0.00 -0.00 0.00 0.00 27.41 27.54 1qsi h HIS 117 CO 0.00 0.26 -1.07 1.19 -0.00 0.00 0.00 177.93 178.31 1qsi n PHE 118 N -4.86 0.12 0.00 2.45 3.01 0.41 -5.05 117.46 113.55 1qsi n PHE 118 Ca 0.01 0.03 0.00 0.00 1.01 0.00 0.00 57.45 58.50 1qsi n PHE 118 Cb 0.05 -0.28 0.00 0.00 -0.01 0.00 0.00 39.48 39.24 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 1.41 3.26 0.32 1.37 0.00 0.49 -2.45 105.19 109.59 1qsi n GLY 119 Ca 0.02 0.04 0.17 0.00 0.00 0.00 0.00 46.02 46.25 1qsi n GLY 119 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1qsi h LYS 120 N 0.00 0.00 0.00 1.61 2.10 -1.97 0.55 116.57 118.86 1qsi h LYS 120 Ca 0.00 0.00 -0.03 0.00 -2.00 0.00 0.00 60.65 58.62 1qsi h LYS 120 Cb 0.00 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.33 1qsi h LYS 120 CO 0.00 0.00 -0.14 1.49 -2.00 0.00 0.00 179.45 178.80 1qsi h GLU 121 N 0.00 0.00 -4.08 0.07 4.81 -1.88 -3.29 114.58 110.21 1qsi h GLU 121 Ca 0.04 0.00 -0.74 0.00 -0.13 0.00 0.00 59.36 58.52 1qsi h GLU 121 Cb 0.23 0.00 -0.15 0.00 0.63 0.00 0.00 28.75 29.46 1qsi h GLU 121 CO -0.00 0.14 1.87 0.34 -0.73 0.00 0.00 179.01 180.63 1qsi n PHE 122 N -3.48 3.77 -1.56 0.92 7.35 0.18 -4.94 117.46 119.70 1qsi n PHE 122 Ca -0.01 -3.00 -0.29 0.00 -0.76 0.00 0.00 57.45 53.39 1qsi n PHE 122 Cb 0.30 -2.10 0.12 0.00 0.35 0.00 0.00 39.48 38.15 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 1.15 2.20 0.17 -2.13 -4.23 -1.24 -4.70 115.64 106.85 1qsi s THR 123 Ca 0.42 0.06 -0.20 0.00 -1.18 0.00 0.00 61.69 60.80 1qsi s THR 123 Cb 0.05 -2.83 0.09 0.00 1.34 0.00 0.00 72.50 71.16 1qsi s THR 123 CO 0.00 -0.08 1.63 -0.65 -0.54 0.00 0.00 174.62 174.98 1qsi h PRO 124 N -1.40 -0.14 -0.51 3.99 0.11 -1.93 0.15 132.00 132.26 1qsi h PRO 124 Ca -0.50 0.01 0.06 0.00 0.11 0.00 0.00 66.00 65.68 1qsi h PRO 124 Cb 1.32 0.03 -0.05 0.00 0.11 0.00 0.00 31.00 32.41 1qsi h PRO 124 CO 0.62 -0.09 0.22 -1.35 -0.21 0.00 0.00 178.00 177.18 1qsi h PRO 125 N -0.15 0.42 -0.81 1.05 0.11 -1.99 -0.26 132.00 130.37 1qsi h PRO 125 Ca 0.19 -0.02 -0.01 0.00 0.11 0.00 0.00 66.00 66.27 1qsi h PRO 125 Cb 0.45 -0.09 -0.04 0.00 0.11 0.00 0.00 31.00 31.42 1qsi h PRO 125 CO -0.49 0.27 0.47 0.28 -0.21 0.00 0.00 178.00 178.32 1qsi h VAL 126 N 0.43 1.23 -0.23 3.15 2.07 -1.72 -1.88 116.25 119.30 1qsi h VAL 126 Ca 0.24 -0.54 0.01 0.00 0.82 0.00 0.00 66.70 67.23 1qsi h VAL 126 Cb 0.21 0.13 -0.02 0.00 -1.52 0.00 0.00 31.29 30.09 1qsi h VAL 126 CO -0.21 0.25 0.11 -0.61 0.02 0.00 0.00 177.57 177.13 1qsi h GLN 127 N 1.11 0.23 -0.99 1.57 4.15 -0.37 -0.07 115.11 120.73 1qsi h GLN 127 Ca 0.29 -0.01 0.07 0.00 0.77 0.00 0.00 58.65 59.76 1qsi h GLN 127 Cb -0.01 -0.05 -0.07 0.00 0.21 0.00 0.00 27.48 27.56 1qsi h GLN 127 CO -0.05 0.15 0.64 0.00 -1.93 0.00 0.00 178.83 177.64 1qsi h ALA 128 N 1.12 1.39 -0.18 3.38 0.00 -0.66 0.17 119.26 124.47 1qsi h ALA 128 Ca 0.09 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.97 1qsi h ALA 128 Cb 0.03 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.52 1qsi h ALA 128 CO -0.07 0.41 0.05 0.00 0.00 0.00 0.00 179.25 179.64 1qsi h ALA 129 N 1.46 0.24 -0.46 0.00 0.00 -1.02 -2.39 119.26 117.09 1qsi h ALA 129 Ca 0.43 -0.14 -0.02 0.00 0.00 0.00 0.00 54.91 55.18 1qsi h ALA 129 Cb 0.20 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 1qsi h ALA 129 CO -0.18 -0.13 0.19 1.88 0.00 0.00 0.00 179.25 181.01 1qsi h TYR 130 N 0.10 0.64 -0.78 0.00 0.05 -0.27 -2.05 116.97 114.68 1qsi h TYR 130 Ca 0.06 -0.02 0.00 0.00 0.05 0.00 0.00 58.73 58.82 1qsi h TYR 130 Cb 0.25 -0.20 -0.04 0.00 1.01 0.00 0.00 36.73 37.75 1qsi h TYR 130 CO 0.01 0.50 0.50 1.96 -1.05 0.00 0.00 178.16 180.07 1qsi h GLN 131 N 0.65 1.03 -0.25 4.88 1.08 -0.42 0.78 115.11 122.86 1qsi h GLN 131 Ca 0.16 -0.07 -0.10 0.00 -1.45 0.00 0.00 58.65 57.18 1qsi h GLN 131 Cb 0.12 -0.23 -0.01 0.00 -0.05 0.00 0.00 27.48 27.31 1qsi h GLN 131 CO -0.02 0.70 -0.28 0.87 -0.95 0.00 0.00 178.83 179.15 1qsi h LYS 132 N 1.06 0.50 -0.17 1.46 1.57 -1.06 -0.68 116.57 119.24 1qsi h LYS 132 Ca 0.28 -0.20 -0.09 0.00 -1.87 0.00 0.00 60.65 58.77 1qsi h LYS 132 Cb -0.09 -0.02 -0.00 0.00 0.08 0.00 0.00 32.23 32.19 1qsi h LYS 132 CO -0.06 0.73 -0.25 0.28 -0.57 0.00 0.00 179.45 179.59 1qsi h VAL 133 N 0.44 1.35 -0.26 0.50 2.07 -0.83 -0.99 116.25 118.52 1qsi h VAL 133 Ca 0.06 -1.46 -0.13 0.00 0.82 0.00 0.00 66.70 65.99 1qsi h VAL 133 Cb 0.72 1.88 -0.01 0.00 -1.52 0.00 0.00 31.29 32.36 1qsi h VAL 133 CO 0.05 0.44 -0.36 -0.37 0.02 0.00 0.00 177.57 177.36 1qsi h VAL 134 N 0.12 1.29 -0.30 2.57 -1.51 -0.75 0.45 116.25 118.12 1qsi h VAL 134 Ca 0.02 -1.50 -0.12 0.00 -1.23 0.00 0.00 66.70 63.87 1qsi h VAL 134 Cb 0.82 1.48 -0.01 0.00 -2.13 0.00 0.00 31.29 31.45 1qsi h VAL 134 CO 0.06 0.48 -0.31 0.00 -1.23 0.00 0.00 177.57 176.56 1qsi h ALA 135 N 1.12 0.90 -0.04 5.19 0.00 -1.11 -1.56 119.26 123.76 1qsi h ALA 135 Ca 0.05 -0.40 -0.00 0.00 0.00 0.00 0.00 54.91 54.56 1qsi h ALA 135 Cb 0.85 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.51 1qsi h ALA 135 CO 0.07 0.62 0.02 0.78 0.00 0.00 0.00 179.25 180.75 1qsi h GLY 136 N 1.01 0.06 0.91 0.00 0.00 -0.66 0.13 103.07 104.51 1qsi h GLY 136 Ca 0.06 -0.03 -0.02 0.00 0.00 0.00 0.00 47.33 47.35 1qsi h GLY 136 CO 0.07 0.03 0.11 -2.08 0.00 0.00 0.00 176.54 174.66 1qsi h VAL 137 N -0.02 1.19 -0.76 4.60 2.07 -0.83 -0.99 116.25 121.51 1qsi h VAL 137 Ca 0.01 -0.61 0.01 0.00 0.82 0.00 0.00 66.70 66.94 1qsi h VAL 137 Cb 0.08 1.03 -0.04 0.00 -1.52 0.00 0.00 31.29 30.84 1qsi h VAL 137 CO -0.00 0.21 0.51 0.00 0.02 0.00 0.00 177.57 178.30 1qsi h ALA 138 N 0.94 0.97 -0.51 1.67 0.00 -1.19 0.57 119.26 121.71 1qsi h ALA 138 Ca 0.10 -0.05 -0.04 0.00 0.00 0.00 0.00 54.91 54.92 1qsi h ALA 138 Cb 0.22 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 1qsi h ALA 138 CO -0.01 0.38 0.16 -0.91 0.00 0.00 0.00 179.25 178.88 1qsi h ASN 139 N 1.03 0.74 -0.59 0.00 2.35 -0.79 -1.74 115.58 116.58 1qsi h ASN 139 Ca 0.28 -0.20 -0.03 0.00 -0.55 0.00 0.00 56.30 55.80 1qsi h ASN 139 Cb -0.11 -0.19 -0.03 0.00 0.05 0.00 0.00 38.32 38.04 1qsi h ASN 139 CO -0.06 0.75 0.26 0.00 -1.65 0.00 0.00 177.43 176.73 1qsi h ALA 140 N 1.02 0.77 0.00 -0.83 0.00 -0.77 -1.45 119.26 118.00 1qsi h ALA 140 Ca 0.16 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.93 1qsi h ALA 140 Cb 0.27 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.83 1qsi h ALA 140 CO -0.01 0.35 0.00 -0.07 0.00 0.00 0.00 179.25 179.53 1qsi h LEU 141 N 0.82 0.00 0.00 0.00 3.38 -0.67 -3.07 115.31 115.76 1qsi h LEU 141 Ca 0.20 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.17 1qsi h LEU 141 Cb 0.16 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.91 1qsi h LEU 141 CO -0.02 0.00 -1.03 0.00 0.09 0.00 0.00 178.44 177.48 1qsi n ALA 142 N -2.00 3.78 -0.33 1.53 0.00 -0.67 -4.48 120.51 118.34 1qsi n ALA 142 Ca 0.02 -0.46 0.08 0.00 0.00 0.00 0.00 53.44 53.08 1qsi n ALA 142 Cb 0.35 -0.91 0.25 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 0.96 -0.41 0.00 6.17 -1.18 -2.36 115.15 118.33 1qsi h HIS 143 Ca 0.00 0.03 0.00 0.00 0.71 0.00 0.00 60.37 61.11 1qsi h HIS 143 Cb 0.65 -0.29 0.00 0.00 2.52 0.00 0.00 27.41 30.29 1qsi h HIS 143 CO 0.00 0.29 0.00 1.63 0.71 0.00 0.00 177.93 180.56 1qsi n LYS 144 N -4.76 2.27 -2.43 5.26 4.76 -1.26 -4.92 118.16 117.08 1qsi n LYS 144 Ca 0.19 -1.60 -0.35 0.00 -2.87 0.00 0.00 58.31 53.67 1qsi n LYS 144 Cb 0.43 -1.47 -0.02 0.00 -1.84 0.00 0.00 35.03 32.13 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 -1.56 2.94 0.00 2.13 2.02 -0.89 -4.72 117.35 117.27 1qsi s TYR 145 Ca 0.29 1.57 0.00 0.00 -0.37 0.00 0.00 57.07 58.57 1qsi s TYR 145 Cb 0.17 -3.18 0.00 0.00 -0.40 0.00 0.00 41.96 38.55 1qsi s TYR 145 CO 0.17 -1.09 0.00 -2.39 -1.57 0.00 0.00 175.55 170.67