#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 4.10 1.05 7.52 1.02 -1.26 -5.05 118.68 126.07 1qsi s LEU 2 Ca 0.00 0.25 -0.13 0.00 0.02 0.00 0.00 54.13 54.27 1qsi s LEU 2 Cb 0.00 -3.09 0.22 0.00 0.02 0.00 0.00 46.19 43.34 1qsi s LEU 2 CO 0.00 -0.86 1.08 -0.94 0.02 0.00 0.00 176.35 175.65 1qsi s SER 3 N 2.00 2.13 0.14 2.29 1.04 -1.26 -4.80 113.70 115.24 1qsi s SER 3 Ca 0.33 1.16 -0.17 0.00 0.48 0.00 0.00 55.95 57.75 1qsi s SER 3 Cb -0.12 -1.82 0.02 0.00 0.10 0.00 0.00 66.02 64.20 1qsi s SER 3 CO 0.20 -3.44 1.77 -0.65 0.98 0.00 0.00 173.24 172.11 1qsi h PRO 4 N -2.10 0.30 -0.97 4.02 0.11 -2.00 -1.57 132.00 129.79 1qsi h PRO 4 Ca -0.56 -0.02 0.04 0.00 0.11 0.00 0.00 66.00 65.58 1qsi h PRO 4 Cb 1.33 -0.07 -0.06 0.00 0.11 0.00 0.00 31.00 32.32 1qsi h PRO 4 CO 0.55 0.20 0.63 0.00 -0.21 0.00 0.00 178.00 179.17 1qsi h ALA 5 N 1.17 1.39 -0.27 -0.75 0.00 -2.00 -1.63 119.26 117.17 1qsi h ALA 5 Ca 0.13 -0.04 0.02 0.00 0.00 0.00 0.00 54.91 55.02 1qsi h ALA 5 Cb 0.06 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 17.49 1qsi h ALA 5 CO -0.10 0.51 0.12 -0.44 0.00 0.00 0.00 179.25 179.34 1qsi h ASP 6 N 1.20 0.18 -0.76 0.00 3.32 -1.65 -1.57 116.42 117.14 1qsi h ASP 6 Ca 0.39 0.01 0.05 0.00 0.02 0.00 0.00 57.03 57.50 1qsi h ASP 6 Cb 0.03 -0.02 -0.05 0.00 0.22 0.00 0.00 39.33 39.51 1qsi h ASP 6 CO -0.12 0.14 0.47 0.11 -1.72 0.00 0.00 179.24 178.11 1qsi h LYS 7 N 0.27 0.85 -0.40 3.56 1.57 -0.91 0.45 116.57 121.97 1qsi h LYS 7 Ca 0.11 -0.05 -0.00 0.00 -1.87 0.00 0.00 60.65 58.84 1qsi h LYS 7 Cb 0.04 -0.19 -0.02 0.00 0.08 0.00 0.00 32.23 32.14 1qsi h LYS 7 CO -0.08 0.56 0.24 1.15 -0.57 0.00 0.00 179.45 180.74 1qsi h THR 8 N 0.88 1.13 -0.10 -0.16 2.02 -0.98 -0.75 112.91 114.95 1qsi h THR 8 Ca 0.32 -0.31 -0.00 0.00 0.77 0.00 0.00 66.41 67.19 1qsi h THR 8 Cb 0.11 0.62 -0.00 0.00 -1.74 0.00 0.00 68.15 67.14 1qsi h THR 8 CO -0.15 0.13 0.06 0.78 0.37 0.00 0.00 175.52 176.72 1qsi h ASN 9 N 0.52 0.12 -0.78 4.18 2.35 -0.77 -1.82 115.58 119.38 1qsi h ASN 9 Ca 0.14 -0.04 -0.01 0.00 -0.55 0.00 0.00 56.30 55.84 1qsi h ASN 9 Cb 0.01 -0.03 -0.04 0.00 0.05 0.00 0.00 38.32 38.32 1qsi h ASN 9 CO -0.03 0.12 0.43 0.58 -1.65 0.00 0.00 177.43 176.88 1qsi h VAL 10 N 0.11 1.23 -0.38 2.81 2.07 -0.66 -0.89 116.25 120.54 1qsi h VAL 10 Ca 0.04 -0.58 -0.07 0.00 0.82 0.00 0.00 66.70 66.92 1qsi h VAL 10 Cb 0.02 0.20 -0.02 0.00 -1.52 0.00 0.00 31.29 29.97 1qsi h VAL 10 CO -0.01 0.26 -0.04 0.11 0.02 0.00 0.00 177.57 177.91 1qsi h LYS 11 N 1.07 0.63 -0.15 1.57 1.57 -1.06 -0.03 116.57 120.17 1qsi h LYS 11 Ca 0.27 -0.16 -0.11 0.00 -1.87 0.00 0.00 60.65 58.78 1qsi h LYS 11 Cb 0.03 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 32.27 1qsi h LYS 11 CO -0.04 0.68 -0.34 0.00 -0.57 0.00 0.00 179.45 179.17 1qsi h ALA 12 N 1.37 0.24 -0.18 3.86 0.00 -1.00 -1.98 119.26 121.58 1qsi h ALA 12 Ca 0.12 -0.43 -0.04 0.00 0.00 0.00 0.00 54.91 54.56 1qsi h ALA 12 Cb 0.43 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 1qsi h ALA 12 CO 0.02 0.30 -0.05 0.00 0.00 0.00 0.00 179.25 179.52 1qsi h ALA 13 N 0.55 0.25 -0.59 0.00 0.00 -1.00 -2.75 119.26 115.71 1qsi h ALA 13 Ca 0.00 -0.25 -0.05 0.00 0.00 0.00 0.00 54.91 54.61 1qsi h ALA 13 Cb 0.94 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.64 1qsi h ALA 13 CO 0.07 0.02 0.15 2.35 0.00 0.00 0.00 179.25 181.84 1qsi h TRP 14 N 0.06 0.94 -0.01 0.00 2.91 -1.09 -2.34 115.95 116.41 1qsi h TRP 14 Ca 0.04 -0.09 0.03 0.00 1.13 0.00 0.00 58.89 60.00 1qsi h TRP 14 Cb 0.49 -0.27 -0.04 0.00 -0.51 0.00 0.00 29.16 28.83 1qsi h TRP 14 CO 0.05 0.78 -0.18 0.78 -1.03 0.00 0.00 178.44 178.84 1qsi h GLY 15 N 1.01 -0.24 -0.28 2.65 0.00 -1.32 -0.52 103.07 104.36 1qsi h GLY 15 Ca 0.19 0.22 0.27 0.00 0.00 0.00 0.00 47.33 48.01 1qsi h GLY 15 CO -0.00 -0.17 0.60 1.70 0.00 0.00 0.00 176.54 178.67 1qsi h LYS 16 N -0.29 0.46 -0.36 4.80 1.63 -1.13 0.32 116.57 122.00 1qsi h LYS 16 Ca 0.06 -0.03 -0.02 0.00 -0.85 0.00 0.00 60.65 59.81 1qsi h LYS 16 Cb 0.37 -0.10 -0.02 0.00 -0.60 0.00 0.00 32.23 31.88 1qsi h LYS 16 CO -0.18 0.31 0.13 0.28 -3.45 0.00 0.00 179.45 176.54 1qsi h VAL 17 N 0.48 1.20 0.00 2.00 2.07 -0.65 -3.46 116.25 117.89 1qsi h VAL 17 Ca 0.67 -0.62 0.00 0.00 0.82 0.00 0.00 66.70 67.57 1qsi h VAL 17 Cb 1.42 0.93 0.00 0.00 -1.52 0.00 0.00 31.29 32.12 1qsi h VAL 17 CO -0.49 0.22 0.00 0.61 0.02 0.00 0.00 177.57 177.92 1qsi n GLY 18 N -0.71 2.57 0.10 2.17 0.00 0.11 -1.74 105.19 107.69 1qsi n GLY 18 Ca -0.01 0.28 0.09 0.00 0.00 0.00 0.00 46.02 46.38 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 10.48 1.35 1.46 4.61 0.00 -1.26 -2.50 120.51 134.65 1qsi n ALA 19 Ca 0.00 0.09 0.14 0.00 0.00 0.00 0.00 53.44 53.67 1qsi n ALA 19 Cb 0.00 -1.28 0.50 0.00 0.00 0.00 0.00 19.45 18.67 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 -2.02 0.00 -0.28 0.00 8.25 -0.71 -4.34 115.22 116.12 1qsi n HIS 20 Ca 0.01 -0.00 0.08 0.00 -0.26 0.00 0.00 57.72 57.55 1qsi n HIS 20 Cb 0.12 0.00 0.20 0.00 1.12 0.00 0.00 29.99 31.43 1qsi n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1qsi h ALA 21 N 4.38 0.94 -0.14 -1.41 0.00 -1.62 0.21 119.26 121.62 1qsi h ALA 21 Ca 0.00 0.25 0.01 0.00 0.00 0.00 0.00 54.91 55.17 1qsi h ALA 21 Cb 0.53 0.42 -0.01 0.00 0.00 0.00 0.00 17.79 18.73 1qsi h ALA 21 CO 0.00 -0.45 0.06 0.78 0.00 0.00 0.00 179.25 179.65 1qsi h GLY 22 N 0.12 0.18 1.38 0.00 0.00 -1.84 0.86 103.07 103.76 1qsi h GLY 22 Ca 0.47 -0.04 -0.11 0.00 0.00 0.00 0.00 47.33 47.65 1qsi h GLY 22 CO -0.70 0.04 -0.21 -2.09 0.00 0.00 0.00 176.54 173.58 1qsi h GLU 23 N 0.14 0.72 -0.31 4.80 4.81 -1.46 -1.92 114.58 121.36 1qsi h GLU 23 Ca 0.06 -0.28 -0.14 0.00 -0.13 0.00 0.00 59.36 58.87 1qsi h GLU 23 Cb 0.01 -0.04 -0.01 0.00 0.63 0.00 0.00 28.75 29.35 1qsi h GLU 23 CO -0.04 0.87 -0.39 1.88 -0.73 0.00 0.00 179.01 180.60 1qsi h TYR 24 N 0.63 0.89 -0.66 0.92 0.99 -0.50 -1.93 116.97 117.31 1qsi h TYR 24 Ca 0.09 -0.26 -0.08 0.00 2.00 0.00 0.00 58.73 60.49 1qsi h TYR 24 Cb 0.69 -0.19 -0.03 0.00 1.00 0.00 0.00 36.73 38.21 1qsi h TYR 24 CO 0.03 1.01 0.12 0.78 -0.00 0.00 0.00 178.16 180.10 1qsi h GLY 25 N 0.93 1.17 1.04 3.88 0.00 -0.62 -1.01 103.07 108.46 1qsi h GLY 25 Ca 0.05 -0.76 -0.10 0.00 0.00 0.00 0.00 47.33 46.52 1qsi h GLY 25 CO 0.09 0.71 -0.05 0.00 0.00 0.00 0.00 176.54 177.28 1qsi h ALA 26 N 1.10 0.70 -0.22 3.60 0.00 -1.19 -2.43 119.26 120.82 1qsi h ALA 26 Ca 0.20 -0.32 -0.09 0.00 0.00 0.00 0.00 54.91 54.70 1qsi h ALA 26 Cb 0.42 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 1qsi h ALA 26 CO 0.01 0.56 -0.27 1.49 0.00 0.00 0.00 179.25 181.05 1qsi h GLU 27 N 0.81 0.42 -0.53 0.00 4.81 -1.16 -1.85 114.58 117.09 1qsi h GLU 27 Ca 0.14 -0.16 -0.09 0.00 -0.13 0.00 0.00 59.36 59.12 1qsi h GLU 27 Cb 0.59 -0.03 -0.02 0.00 0.63 0.00 0.00 28.75 29.93 1qsi h GLU 27 CO 0.04 0.66 -0.01 0.00 -0.73 0.00 0.00 179.01 178.96 1qsi h ALA 28 N 1.35 0.71 -0.51 2.92 0.00 -1.08 -0.52 119.26 122.14 1qsi h ALA 28 Ca 0.05 -0.30 -0.02 0.00 0.00 0.00 0.00 54.91 54.65 1qsi h ALA 28 Cb 0.67 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.24 1qsi h ALA 28 CO 0.05 0.54 0.24 -0.07 0.00 0.00 0.00 179.25 180.01 1qsi h LEU 29 N 0.81 0.66 -1.07 0.00 3.38 -1.12 -1.02 115.31 116.95 1qsi h LEU 29 Ca 0.15 -0.13 -0.01 0.00 0.09 0.00 0.00 57.88 57.98 1qsi h LEU 29 Cb 0.54 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 41.08 1qsi h LEU 29 CO 0.03 0.60 0.45 -0.08 0.09 0.00 0.00 178.44 179.53 1qsi h GLU 30 N 0.67 1.09 -0.65 1.13 4.81 -1.19 -1.09 114.58 119.36 1qsi h GLU 30 Ca 0.17 -0.11 -0.09 0.00 -0.13 0.00 0.00 59.36 59.20 1qsi h GLU 30 Cb 0.12 -0.22 -0.02 0.00 0.63 0.00 0.00 28.75 29.25 1qsi h GLU 30 CO -0.02 0.79 0.06 0.00 -0.73 0.00 0.00 179.01 179.11 1qsi h ARG 31 N 1.10 1.10 0.34 1.92 3.08 -0.72 -2.46 114.38 118.74 1qsi h ARG 31 Ca 0.28 -0.31 -0.01 0.00 0.07 0.00 0.00 59.98 60.00 1qsi h ARG 31 Cb 0.00 -0.12 0.00 0.00 0.08 0.00 0.00 29.97 29.94 1qsi h ARG 31 CO -0.05 1.03 -0.18 1.98 -1.07 0.00 0.00 179.97 181.68 1qsi h MET 32 N 1.02 -0.46 -0.89 0.04 4.05 -0.55 0.42 114.93 118.55 1qsi h MET 32 Ca 0.19 0.03 0.12 0.00 -0.28 0.00 0.00 59.70 59.76 1qsi h MET 32 Cb 0.49 0.11 -0.07 0.00 -0.80 0.00 0.00 31.60 31.33 1qsi h MET 32 CO 0.02 -0.31 0.57 0.74 0.23 0.00 0.00 176.91 178.17 1qsi h PHE 33 N -0.48 0.90 0.08 1.39 0.04 -1.18 0.61 116.94 118.30 1qsi h PHE 33 Ca -0.04 0.03 -0.14 0.00 2.80 0.00 0.00 57.97 60.61 1qsi h PHE 33 Cb 0.38 -0.29 0.02 0.00 2.20 0.00 0.00 35.95 38.26 1qsi h PHE 33 CO -0.07 0.37 -0.60 -0.07 -0.60 0.00 0.00 178.31 177.35 1qsi h LEU 34 N 0.80 0.39 -0.22 1.54 3.38 -1.33 -3.26 115.31 116.60 1qsi h LEU 34 Ca 0.43 -0.90 -0.22 0.00 0.09 0.00 0.00 57.88 57.28 1qsi h LEU 34 Cb 0.55 -0.12 0.01 0.00 0.09 0.00 0.00 40.66 41.18 1qsi h LEU 34 CO -0.19 1.26 -0.83 0.28 0.09 0.00 0.00 178.44 179.05 1qsi h SER 35 N -0.42 0.71 -2.61 -0.43 0.02 -0.74 -3.39 113.55 106.69 1qsi h SER 35 Ca -0.10 -0.50 -0.60 0.00 -0.84 0.00 0.00 61.79 59.75 1qsi h SER 35 Cb 1.42 -0.21 -0.40 0.00 0.14 0.00 0.00 62.40 63.35 1qsi h SER 35 CO 0.11 1.28 -0.77 0.49 -1.14 0.00 0.00 176.83 176.80 1qsi n PHE 36 N -3.86 1.45 0.18 3.45 3.01 0.21 -4.99 117.46 116.92 1qsi n PHE 36 Ca -0.07 -3.86 0.16 0.00 1.01 0.00 0.00 57.45 54.69 1qsi n PHE 36 Cb 0.77 -0.27 0.77 0.00 -0.01 0.00 0.00 39.48 40.73 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 5.18 0.00 0.00 -1.08 0.11 -1.71 -1.67 132.00 132.84 1qsi h PRO 37 Ca 0.19 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.30 1qsi h PRO 37 Cb 0.81 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.92 1qsi h PRO 37 CO 0.58 0.00 -0.01 1.79 -0.21 0.00 0.00 178.00 180.16 1qsi h THR 38 N 0.00 0.18 0.00 -1.15 1.35 -1.91 -1.64 112.91 109.75 1qsi h THR 38 Ca 0.09 -0.05 0.00 0.00 -0.55 0.00 0.00 66.41 65.90 1qsi h THR 38 Cb 0.44 1.04 0.00 0.00 -1.73 0.00 0.00 68.15 67.90 1qsi h THR 38 CO -0.00 0.01 0.00 0.71 -0.25 0.00 0.00 175.52 175.98 1qsi h THR 39 N 0.00 0.00 0.00 6.82 1.35 -1.62 -2.68 112.91 116.78 1qsi h THR 39 Ca -0.00 -0.32 -0.00 0.00 -0.55 0.00 0.00 66.41 65.54 1qsi h THR 39 Cb 0.04 1.20 -0.00 0.00 -1.73 0.00 0.00 68.15 67.66 1qsi h THR 39 CO 0.00 0.00 -0.00 0.11 -0.25 0.00 0.00 175.52 175.38 1qsi h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.49 -2.64 116.57 118.73 1qsi h LYS 40 Ca 0.00 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.77 1qsi h LYS 40 Cb 0.35 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.66 1qsi h LYS 40 CO 0.00 0.00 -0.03 1.79 -0.57 0.00 0.00 179.45 180.65 1qsi h THR 41 N 0.00 0.33 -0.00 -0.16 1.35 -1.65 -1.49 112.91 111.28 1qsi h THR 41 Ca -0.00 -0.15 0.00 0.00 -0.55 0.00 0.00 66.41 65.71 1qsi h THR 41 Cb 0.21 1.11 0.00 0.00 -1.73 0.00 0.00 68.15 67.74 1qsi h THR 41 CO 0.00 0.03 -0.23 -1.22 -0.25 0.00 0.00 175.52 173.85 1qsi n TYR 42 N -3.50 0.00 -2.15 4.73 4.01 -0.99 -4.24 117.16 115.02 1qsi n TYR 42 Ca -0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 57.90 57.53 1qsi n TYR 42 Cb 0.13 -0.20 0.03 0.00 -0.31 0.00 0.00 39.34 38.98 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 -1.01 2.40 0.29 -0.72 3.01 -0.56 -4.85 117.46 116.01 1qsi n PHE 43 Ca 0.11 -2.18 0.15 0.00 1.01 0.00 0.00 57.45 56.54 1qsi n PHE 43 Cb 0.32 -0.32 0.90 0.00 -0.01 0.00 0.00 39.48 40.37 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 2.21 0.00 -0.12 -1.08 0.13 -1.73 -2.49 132.00 128.92 1qsi h PRO 44 Ca 0.27 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.40 1qsi h PRO 44 Cb 1.48 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.61 1qsi h PRO 44 CO 0.63 0.01 0.00 -2.39 -0.23 0.00 0.00 178.00 176.02 1qsi n HIS 45 N -3.85 0.14 -4.00 1.56 1.44 -1.26 -4.92 115.22 104.33 1qsi n HIS 45 Ca -0.03 -0.07 -0.28 0.00 -2.01 0.00 0.00 57.72 55.33 1qsi n HIS 45 Cb 0.09 0.00 -0.05 0.00 0.12 0.00 0.00 29.99 30.16 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 -1.86 3.33 -0.48 -1.40 2.99 -0.94 -5.06 117.98 114.56 1qsi s PHE 46 Ca 0.35 0.10 -0.22 0.00 0.00 0.00 0.00 56.93 57.15 1qsi s PHE 46 Cb 0.19 -1.63 0.03 0.00 0.00 0.00 0.00 43.02 41.62 1qsi s PHE 46 CO 0.29 0.53 0.76 0.34 -0.00 0.00 0.00 175.22 177.15 1qsi s ASP 47 N -2.85 6.34 -0.07 1.36 2.15 -1.26 -4.89 116.67 117.45 1qsi s ASP 47 Ca 0.32 -0.36 0.20 0.00 0.43 0.00 0.00 52.55 53.14 1qsi s ASP 47 Cb -0.11 -2.37 0.69 0.00 -0.30 0.00 0.00 42.92 40.83 1qsi s ASP 47 CO 0.25 -0.95 1.59 0.18 -0.17 0.00 0.00 175.17 176.08 1qsi n LEU 48 N 6.69 4.44 -4.76 -1.34 4.77 -1.26 -4.35 117.00 121.18 1qsi n LEU 48 Ca -0.00 -2.23 -0.38 0.00 -0.03 0.00 0.00 56.01 53.37 1qsi n LEU 48 Cb 0.47 -0.55 0.01 0.00 -2.33 0.00 0.00 43.42 41.02 1qsi n LEU 48 CO 0.58 0.86 0.89 -0.94 -1.33 0.00 0.00 177.39 177.45 1qsi s SER 49 N -0.92 5.94 0.09 -1.43 1.04 -1.26 -4.88 113.70 112.28 1qsi s SER 49 Ca 0.50 2.49 -0.36 0.00 0.48 0.00 0.00 55.95 59.05 1qsi s SER 49 Cb 0.30 -2.62 -0.16 0.00 0.10 0.00 0.00 66.02 63.64 1qsi s SER 49 CO 0.27 -1.09 1.38 1.57 0.98 0.00 0.00 173.24 176.35 1qsi n HIS 50 N -0.54 1.62 -1.70 5.02 -0.00 -1.26 -1.35 115.22 117.02 1qsi n HIS 50 Ca 0.08 0.59 -0.12 0.00 0.46 0.00 0.00 57.72 58.72 1qsi n HIS 50 Cb 0.46 -2.36 -0.03 0.00 -0.12 0.00 0.00 29.99 27.94 1qsi n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1qsi n GLY 51 N 2.66 0.72 3.78 1.57 0.00 -1.26 -5.01 105.19 107.65 1qsi n GLY 51 Ca 0.18 -0.45 -0.36 0.00 0.00 0.00 0.00 46.02 45.39 1qsi n GLY 51 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1qsi s SER 52 N -2.71 6.13 0.51 1.61 1.04 -0.46 -4.87 113.70 114.95 1qsi s SER 52 Ca 0.00 2.19 0.15 0.00 0.48 0.00 0.00 55.95 58.77 1qsi s SER 52 Cb 0.00 -2.59 1.22 0.00 0.10 0.00 0.00 66.02 64.75 1qsi s SER 52 CO 0.00 -0.94 2.13 0.00 0.98 0.00 0.00 173.24 175.42 1qsi h ALA 53 N 1.80 1.96 0.00 5.32 0.00 -1.90 -0.67 119.26 125.77 1qsi h ALA 53 Ca -0.49 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.41 1qsi h ALA 53 Cb 1.24 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.01 1qsi h ALA 53 CO 0.59 0.04 -0.00 1.96 0.00 0.00 0.00 179.25 181.84 1qsi h GLN 54 N 0.06 -0.00 -0.30 0.00 4.20 -1.91 0.64 115.11 117.81 1qsi h GLN 54 Ca 0.02 0.00 -0.05 0.00 0.06 0.00 0.00 58.65 58.68 1qsi h GLN 54 Cb 0.00 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 27.77 1qsi h GLN 54 CO -0.00 0.20 -0.00 0.28 -0.67 0.00 0.00 178.83 178.64 1qsi h VAL 55 N -0.20 1.26 -0.55 -0.54 2.07 -1.67 -1.29 116.25 115.31 1qsi h VAL 55 Ca -0.00 -0.94 0.04 0.00 0.82 0.00 0.00 66.70 66.62 1qsi h VAL 55 Cb 0.20 1.29 -0.04 0.00 -1.52 0.00 0.00 31.29 31.21 1qsi h VAL 55 CO 0.00 0.30 0.31 0.11 0.02 0.00 0.00 177.57 178.31 1qsi h LYS 56 N 0.32 0.57 -0.36 1.57 1.57 -1.04 0.16 116.57 119.36 1qsi h LYS 56 Ca 0.08 -0.03 -0.02 0.00 -1.87 0.00 0.00 60.65 58.81 1qsi h LYS 56 Cb 0.44 -0.13 -0.02 0.00 0.08 0.00 0.00 32.23 32.60 1qsi h LYS 56 CO 0.02 0.38 0.14 0.78 -0.57 0.00 0.00 179.45 180.20 1qsi h GLY 57 N 0.59 0.59 1.04 3.86 0.00 -0.70 -2.51 103.07 105.94 1qsi h GLY 57 Ca 0.24 -0.32 -0.11 0.00 0.00 0.00 0.00 47.33 47.14 1qsi h GLY 57 CO -0.14 0.30 -0.16 0.84 0.00 0.00 0.00 176.54 177.38 1qsi h HIS 58 N 0.44 1.00 -0.86 5.60 -0.00 -1.06 -2.46 115.15 117.82 1qsi h HIS 58 Ca 0.12 -0.23 0.08 0.00 -0.00 0.00 0.00 60.37 60.33 1qsi h HIS 58 Cb 0.19 -0.24 -0.06 0.00 -0.00 0.00 0.00 27.41 27.31 1qsi h HIS 58 CO -0.00 1.01 0.56 0.78 -0.00 0.00 0.00 177.93 180.27 1qsi h GLY 59 N 0.71 1.22 1.18 5.26 0.00 -0.46 -1.16 103.07 109.83 1qsi h GLY 59 Ca 0.10 -0.37 -0.13 0.00 0.00 0.00 0.00 47.33 46.93 1qsi h GLY 59 CO 0.05 0.25 -0.23 1.70 0.00 0.00 0.00 176.54 178.31 1qsi h LYS 60 N 0.91 0.93 -0.40 4.80 1.63 -1.22 0.12 116.57 123.35 1qsi h LYS 60 Ca 0.38 -0.40 -0.05 0.00 -0.85 0.00 0.00 60.65 59.73 1qsi h LYS 60 Cb 0.29 -0.03 -0.02 0.00 -0.60 0.00 0.00 32.23 31.88 1qsi h LYS 60 CO -0.15 1.06 0.05 0.87 -3.45 0.00 0.00 179.45 177.83 1qsi h LYS 61 N 0.80 0.67 0.18 1.90 1.57 -0.88 -0.05 116.57 120.77 1qsi h LYS 61 Ca 0.10 -0.19 -0.01 0.00 -1.87 0.00 0.00 60.65 58.69 1qsi h LYS 61 Cb 0.80 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 33.03 1qsi h LYS 61 CO 0.07 0.72 -0.09 0.28 -0.57 0.00 0.00 179.45 179.86 1qsi h VAL 62 N 0.51 0.86 -0.80 0.50 2.07 -1.12 -1.91 116.25 116.36 1qsi h VAL 62 Ca 0.12 -0.19 0.07 0.00 0.82 0.00 0.00 66.70 67.51 1qsi h VAL 62 Cb 0.39 0.98 -0.06 0.00 -1.52 0.00 0.00 31.29 31.08 1qsi h VAL 62 CO 0.01 0.04 0.48 0.00 0.02 0.00 0.00 177.57 178.13 1qsi h ALA 63 N 0.46 1.11 -0.69 1.67 0.00 -0.51 -2.37 119.26 118.93 1qsi h ALA 63 Ca -0.03 0.00 0.01 0.00 0.00 0.00 0.00 54.91 54.89 1qsi h ALA 63 Cb 0.26 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 17.83 1qsi h ALA 63 CO 0.04 0.19 0.45 -0.44 0.00 0.00 0.00 179.25 179.50 1qsi h ASP 64 N 0.87 0.80 -0.87 0.00 3.32 -0.87 -1.02 116.42 118.64 1qsi h ASP 64 Ca 0.36 -0.02 0.00 0.00 0.02 0.00 0.00 57.03 57.39 1qsi h ASP 64 Cb 0.20 -0.20 -0.04 0.00 0.22 0.00 0.00 39.33 39.51 1qsi h ASP 64 CO -0.19 0.58 0.55 0.00 -1.72 0.00 0.00 179.24 178.47 1qsi h ALA 65 N 1.25 1.11 -0.18 3.45 0.00 -1.06 -0.62 119.26 123.21 1qsi h ALA 65 Ca 0.25 -0.08 -0.15 0.00 0.00 0.00 0.00 54.91 54.94 1qsi h ALA 65 Cb -0.10 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 17.33 1qsi h ALA 65 CO -0.05 0.54 -0.51 -0.07 0.00 0.00 0.00 179.25 179.15 1qsi h LEU 66 N 1.19 0.54 -0.94 0.00 3.38 -0.93 -1.82 115.31 116.73 1qsi h LEU 66 Ca 0.32 -0.27 -0.04 0.00 0.09 0.00 0.00 57.88 57.97 1qsi h LEU 66 Cb -0.10 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 40.47 1qsi h LEU 66 CO -0.06 0.95 0.28 0.74 0.09 0.00 0.00 178.44 180.44 1qsi h THR 67 N 0.38 1.24 -0.54 0.22 2.02 -0.87 -0.17 112.91 115.20 1qsi h THR 67 Ca 0.01 -0.76 -0.03 0.00 0.77 0.00 0.00 66.41 66.40 1qsi h THR 67 Cb 1.03 0.40 -0.02 0.00 -1.74 0.00 0.00 68.15 67.82 1qsi h THR 67 CO 0.09 0.31 0.22 -1.13 0.37 0.00 0.00 175.52 175.38 1qsi h ASN 68 N 1.03 0.74 -0.56 4.18 -1.24 -0.89 -1.44 115.58 117.39 1qsi h ASN 68 Ca 0.24 -0.17 -0.10 0.00 0.71 0.00 0.00 56.30 56.98 1qsi h ASN 68 Cb 0.20 -0.19 -0.02 0.00 0.73 0.00 0.00 38.32 39.04 1qsi h ASN 68 CO -0.02 0.70 -0.02 0.00 -1.29 0.00 0.00 177.43 176.80 1qsi h ALA 69 N 1.06 0.86 -0.55 1.57 0.00 -0.68 -1.12 119.26 120.40 1qsi h ALA 69 Ca 0.18 -0.31 -0.06 0.00 0.00 0.00 0.00 54.91 54.71 1qsi h ALA 69 Cb 0.19 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.74 1qsi h ALA 69 CO -0.02 0.66 0.10 0.28 0.00 0.00 0.00 179.25 180.27 1qsi h VAL 70 N 0.93 1.25 -0.78 0.00 2.07 -0.81 0.29 116.25 119.21 1qsi h VAL 70 Ca 0.16 -0.95 0.01 0.00 0.82 0.00 0.00 66.70 66.74 1qsi h VAL 70 Cb 0.57 0.80 -0.04 0.00 -1.52 0.00 0.00 31.29 31.10 1qsi h VAL 70 CO 0.03 0.35 0.51 0.00 0.02 0.00 0.00 177.57 178.48 1qsi h ALA 71 N 1.00 1.43 -0.46 1.67 0.00 -1.02 -2.76 119.26 119.11 1qsi h ALA 71 Ca 0.17 -0.06 -0.31 0.00 0.00 0.00 0.00 54.91 54.71 1qsi h ALA 71 Cb 0.40 -0.32 -0.21 0.00 0.00 0.00 0.00 17.79 17.66 1qsi h ALA 71 CO 0.01 0.52 -0.38 0.72 0.00 0.00 0.00 179.25 180.12 1qsi n HIS 72 N -4.41 1.59 -0.34 0.00 -0.00 -0.45 -4.81 115.22 106.80 1qsi n HIS 72 Ca 0.09 -1.93 0.34 0.00 -0.00 0.00 0.00 57.72 56.21 1qsi n HIS 72 Cb 0.03 -0.46 0.70 0.00 -0.00 0.00 0.00 29.99 30.27 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 1.43 0.40 -0.00 1.59 3.04 -0.13 0.17 116.25 122.75 1qsi h VAL 73 Ca 0.25 -0.03 0.00 0.00 -1.01 0.00 0.00 66.70 65.91 1qsi h VAL 73 Cb 1.38 0.31 0.00 0.00 -2.01 0.00 0.00 31.29 30.97 1qsi h VAL 73 CO 0.53 0.01 -0.25 0.47 -1.01 0.00 0.00 177.57 177.32 1qsi n ASP 74 N -4.28 0.52 -2.91 3.17 8.00 -1.26 -4.23 116.55 115.56 1qsi n ASP 74 Ca 0.27 -0.36 -0.13 0.00 0.71 0.00 0.00 54.79 55.27 1qsi n ASP 74 Cb 1.21 0.01 0.01 0.00 -0.02 0.00 0.00 41.12 42.33 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 -1.16 0.91 -0.17 -2.24 2.03 0.57 -4.99 116.55 111.50 1qsi n ASP 75 Ca 0.10 -2.87 -0.10 0.00 0.52 0.00 0.00 54.79 52.43 1qsi n ASP 75 Cb 0.32 -0.43 0.00 0.00 -0.72 0.00 0.00 41.12 40.29 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 2.96 0.91 -0.49 -0.67 2.86 -1.68 -2.10 114.93 116.72 1qsi h MET 76 Ca -0.01 -0.31 0.07 0.00 -2.06 0.00 0.00 59.70 57.38 1qsi h MET 76 Cb 1.08 -0.07 -0.06 0.00 0.06 0.00 0.00 31.60 32.62 1qsi h MET 76 CO 0.47 0.96 0.16 -1.35 1.06 0.00 0.00 176.91 178.20 1qsi h PRO 77 N 0.76 0.31 0.26 -0.22 0.11 -1.94 -0.19 132.00 131.10 1qsi h PRO 77 Ca 0.13 -0.02 -0.01 0.00 0.11 0.00 0.00 66.00 66.21 1qsi h PRO 77 Cb 0.58 -0.07 0.00 0.00 0.11 0.00 0.00 31.00 31.62 1qsi h PRO 77 CO 0.03 0.21 -0.13 -0.91 -0.21 0.00 0.00 178.00 177.00 1qsi h ASN 78 N 0.32 -0.30 -0.95 -2.05 4.21 -1.96 -2.16 115.58 112.70 1qsi h ASN 78 Ca 0.24 -0.12 0.12 0.00 1.21 0.00 0.00 56.30 57.75 1qsi h ASN 78 Cb 0.26 0.08 -0.08 0.00 -1.12 0.00 0.00 38.32 37.46 1qsi h ASN 78 CO -0.26 -0.06 0.61 0.00 -1.29 0.00 0.00 177.43 176.43 1qsi h ALA 79 N 0.14 1.62 -0.53 -0.83 0.00 -0.99 -2.77 119.26 115.91 1qsi h ALA 79 Ca -0.04 0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1qsi h ALA 79 Cb 0.40 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 18.00 1qsi h ALA 79 CO 0.06 0.15 0.00 1.28 0.00 0.00 0.00 179.25 180.74 1qsi n LEU 80 N -4.58 3.93 -0.18 0.00 4.77 -0.12 -4.74 117.00 116.09 1qsi n LEU 80 Ca 0.17 -2.29 -0.08 0.00 -0.03 0.00 0.00 56.01 53.79 1qsi n LEU 80 Cb 0.36 -0.45 -0.03 0.00 -2.33 0.00 0.00 43.42 40.98 1qsi n LEU 80 CO 0.29 0.81 0.59 -1.28 -1.33 0.00 0.00 177.39 176.47 1qsi h SER 81 N 3.23 -1.36 -0.24 -1.43 0.87 -1.08 -0.17 113.55 113.36 1qsi h SER 81 Ca 0.00 0.23 -0.04 0.00 -1.23 0.00 0.00 61.79 60.75 1qsi h SER 81 Cb 1.14 0.63 -0.02 0.00 -0.44 0.00 0.00 62.40 63.71 1qsi h SER 81 CO 0.11 -0.33 0.05 0.00 -0.53 0.00 0.00 176.83 176.12 1qsi h ALA 82 N 0.68 1.47 -0.24 6.23 0.00 -1.85 -2.27 119.26 123.29 1qsi h ALA 82 Ca 0.18 -0.16 -0.19 0.00 0.00 0.00 0.00 54.91 54.75 1qsi h ALA 82 Cb 0.56 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.21 1qsi h ALA 82 CO -0.65 0.39 -0.57 1.25 0.00 0.00 0.00 179.25 179.66 1qsi h LEU 83 N 0.48 0.91 -0.85 0.00 5.85 -1.68 -1.58 115.31 118.45 1qsi h LEU 83 Ca 0.11 -0.56 -0.04 0.00 0.84 0.00 0.00 57.88 58.22 1qsi h LEU 83 Cb 0.24 -0.26 -0.04 0.00 0.37 0.00 0.00 40.66 40.97 1qsi h LEU 83 CO 0.00 1.31 0.33 0.77 -0.34 0.00 0.00 178.44 180.52 1qsi h SER 84 N 0.56 1.08 -0.24 1.25 4.64 -0.87 0.12 113.55 120.08 1qsi h SER 84 Ca -0.00 -0.16 0.01 0.00 -0.47 0.00 0.00 61.79 61.16 1qsi h SER 84 Cb 1.19 -0.28 -0.01 0.00 -0.31 0.00 0.00 62.40 62.99 1qsi h SER 84 CO 0.13 0.95 0.14 0.44 -0.87 0.00 0.00 176.83 177.62 1qsi h ASP 85 N 1.15 0.24 -0.20 4.97 3.32 -1.33 0.01 116.42 124.58 1qsi h ASP 85 Ca 0.27 -0.00 0.03 0.00 0.02 0.00 0.00 57.03 57.35 1qsi h ASP 85 Cb 0.19 -0.05 -0.03 0.00 0.22 0.00 0.00 39.33 39.66 1qsi h ASP 85 CO -0.02 0.17 0.02 0.25 -1.72 0.00 0.00 179.24 177.94 1qsi h LEU 86 N 0.30 -0.03 -0.44 1.55 5.85 -0.74 0.15 115.31 121.94 1qsi h LEU 86 Ca 0.09 0.04 -0.10 0.00 0.84 0.00 0.00 57.88 58.75 1qsi h LEU 86 Cb -0.01 0.06 -0.01 0.00 0.37 0.00 0.00 40.66 41.07 1qsi h LEU 86 CO -0.04 0.01 -0.13 0.45 -0.34 0.00 0.00 178.44 178.39 1qsi h HIS 87 N 0.10 0.98 -0.08 1.25 3.86 -0.86 0.22 115.15 120.62 1qsi h HIS 87 Ca 0.09 -0.22 -0.19 0.00 -1.16 0.00 0.00 60.37 58.89 1qsi h HIS 87 Cb 0.10 -0.24 0.01 0.00 1.06 0.00 0.00 27.41 28.35 1qsi h HIS 87 CO -0.16 0.98 -0.70 0.00 0.86 0.00 0.00 177.93 178.92 1qsi h ALA 88 N 0.86 0.20 0.00 2.45 0.00 -0.81 0.22 119.26 122.17 1qsi h ALA 88 Ca 0.11 -0.58 -0.11 0.00 0.00 0.00 0.00 54.91 54.33 1qsi h ALA 88 Cb 0.68 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.46 1qsi h ALA 88 CO 0.05 0.52 -1.88 0.72 0.00 0.00 0.00 179.25 178.66 1qsi n HIS 89 N -4.07 0.00 -0.04 0.00 8.25 0.51 -4.34 115.22 115.53 1qsi n HIS 89 Ca -0.09 0.00 -0.05 0.00 -0.26 0.00 0.00 57.72 57.33 1qsi n HIS 89 Cb 0.71 -0.53 -0.02 0.00 1.12 0.00 0.00 29.99 31.27 1qsi n HIS 89 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1qsi n LYS 90 N -2.27 0.27 -0.07 -0.41 4.76 -0.76 -4.78 118.16 114.90 1qsi n LYS 90 Ca -0.11 0.11 -0.15 0.00 -2.87 0.00 0.00 58.31 55.29 1qsi n LYS 90 Cb 0.65 -0.94 -0.06 0.00 -1.84 0.00 0.00 35.03 32.85 1qsi n LYS 90 CO 0.00 0.00 0.00 -0.07 -1.37 0.00 0.00 177.40 175.96 1qsi h LEU 91 N -0.50 0.75 -2.46 -0.35 3.38 -0.71 -3.48 115.31 111.93 1qsi h LEU 91 Ca 0.00 -0.54 -0.36 0.00 0.09 0.00 0.00 57.88 57.07 1qsi h LEU 91 Cb 0.50 -0.21 0.12 0.00 0.09 0.00 0.00 40.66 41.16 1qsi h LEU 91 CO 0.00 1.15 -0.87 0.54 0.09 0.00 0.00 178.44 179.35 1qsi n ARG 92 N -4.21 -2.93 -2.71 1.13 1.74 0.76 -4.96 116.66 105.49 1qsi n ARG 92 Ca -0.05 0.67 -0.42 0.00 -0.77 0.00 0.00 57.85 57.27 1qsi n ARG 92 Cb 0.55 -5.12 -0.03 0.00 -1.02 0.00 0.00 32.46 26.84 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 -3.49 4.80 0.29 1.55 1.01 -1.20 -4.98 120.40 118.39 1qsi s VAL 93 Ca 0.31 2.01 -0.30 0.00 0.00 0.00 0.00 61.98 64.01 1qsi s VAL 93 Cb -0.08 -4.30 -0.12 0.00 0.00 0.00 0.00 36.38 31.88 1qsi s VAL 93 CO 0.80 0.03 1.42 -0.67 0.00 0.00 0.00 175.10 176.67 1qsi n ASP 94 N 4.87 3.08 0.13 3.32 2.03 -1.26 -4.82 116.55 123.89 1qsi n ASP 94 Ca 0.08 1.17 0.19 0.00 0.52 0.00 0.00 54.79 56.75 1qsi n ASP 94 Cb 0.49 -1.50 0.77 0.00 -0.72 0.00 0.00 41.12 40.16 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 3.71 0.00 -0.16 -0.67 0.11 -1.99 -2.64 132.00 130.35 1qsi h PRO 95 Ca -0.46 0.00 0.03 0.00 0.11 0.00 0.00 66.00 65.68 1qsi h PRO 95 Cb 1.26 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.37 1qsi h PRO 95 CO 0.71 0.00 0.11 -0.39 -0.21 0.00 0.00 178.00 178.23 1qsi h VAL 96 N 0.00 0.97 0.00 3.15 -1.51 -2.04 -2.25 116.25 114.57 1qsi h VAL 96 Ca 0.16 -0.03 -0.02 0.00 -1.23 0.00 0.00 66.70 65.57 1qsi h VAL 96 Cb 0.82 0.87 -0.00 0.00 -2.13 0.00 0.00 31.29 30.85 1qsi h VAL 96 CO -0.00 0.02 -0.12 0.78 -1.23 0.00 0.00 177.57 177.02 1qsi h ASN 97 N 0.09 0.00 -0.35 4.19 2.35 -1.83 -2.97 115.58 117.06 1qsi h ASN 97 Ca 0.07 0.00 -0.04 0.00 -0.55 0.00 0.00 56.30 55.78 1qsi h ASN 97 Cb 0.17 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.52 1qsi h ASN 97 CO -0.01 0.12 0.09 -0.26 -1.65 0.00 0.00 177.43 175.72 1qsi h PHE 98 N 0.00 0.66 -0.64 1.19 0.04 -1.60 -2.19 116.94 114.40 1qsi h PHE 98 Ca -0.00 -0.05 -0.06 0.00 2.80 0.00 0.00 57.97 60.65 1qsi h PHE 98 Cb 0.31 -0.20 -0.03 0.00 2.20 0.00 0.00 35.95 38.23 1qsi h PHE 98 CO 0.00 0.58 0.16 0.87 -0.60 0.00 0.00 178.31 179.31 1qsi h LYS 99 N 0.63 1.03 0.00 1.51 1.57 -1.70 -0.13 116.57 119.47 1qsi h LYS 99 Ca 0.14 -0.25 -0.00 0.00 -1.87 0.00 0.00 60.65 58.68 1qsi h LYS 99 Cb 0.26 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.43 1qsi h LYS 99 CO -0.00 0.93 -0.00 -0.07 -0.57 0.00 0.00 179.45 179.73 1qsi h LEU 100 N 0.95 -0.00 -0.64 2.94 3.38 -1.54 -1.46 115.31 118.94 1qsi h LEU 100 Ca 0.20 -0.30 -0.03 0.00 0.09 0.00 0.00 57.88 57.84 1qsi h LEU 100 Cb 0.36 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.08 1qsi h LEU 100 CO 0.00 0.30 0.29 0.25 0.09 0.00 0.00 178.44 179.38 1qsi h LEU 101 N -0.30 0.85 -0.62 1.67 5.85 -1.31 -2.24 115.31 119.22 1qsi h LEU 101 Ca -0.00 -0.14 0.07 0.00 0.84 0.00 0.00 57.88 58.65 1qsi h LEU 101 Cb 0.30 -0.22 -0.06 0.00 0.37 0.00 0.00 40.66 41.05 1qsi h LEU 101 CO 0.00 0.76 0.30 0.28 -0.34 0.00 0.00 178.44 179.44 1qsi h SER 102 N 0.89 0.40 -0.67 1.25 0.02 -0.91 0.93 113.55 115.46 1qsi h SER 102 Ca 0.22 0.05 -0.00 0.00 -0.84 0.00 0.00 61.79 61.21 1qsi h SER 102 Cb 0.14 -0.02 -0.03 0.00 0.14 0.00 0.00 62.40 62.63 1qsi h SER 102 CO -0.02 0.25 0.41 -0.74 -1.14 0.00 0.00 176.83 175.59 1qsi h HIS 103 N 0.55 0.87 -0.34 3.45 -0.00 -1.13 -0.69 115.15 117.87 1qsi h HIS 103 Ca 0.29 0.00 -0.11 0.00 -0.00 0.00 0.00 60.37 60.55 1qsi h HIS 103 Cb 0.25 -0.29 -0.01 0.00 -0.00 0.00 0.00 27.41 27.36 1qsi h HIS 103 CO -0.11 0.59 -0.25 0.00 -0.00 0.00 0.00 177.93 178.16 1qsi h LEU 105 N 0.59 0.93 -0.57 0.00 3.38 -0.50 -1.70 115.31 117.43 1qsi h LEU 105 Ca 0.08 -0.29 -0.04 0.00 0.09 0.00 0.00 57.88 57.72 1qsi h LEU 105 Cb 0.73 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 41.20 1qsi h LEU 105 CO 0.06 1.04 0.21 -0.07 0.09 0.00 0.00 178.44 179.77 1qsi h LEU 106 N 0.85 0.81 -0.58 1.67 3.38 -0.42 0.18 115.31 121.20 1qsi h LEU 106 Ca 0.14 -0.18 -0.03 0.00 0.09 0.00 0.00 57.88 57.89 1qsi h LEU 106 Cb 0.63 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 41.14 1qsi h LEU 106 CO 0.04 0.77 0.23 0.58 0.09 0.00 0.00 178.44 180.16 1qsi h VAL 107 N 0.79 1.22 -0.14 1.22 2.07 -0.79 -0.10 116.25 120.53 1qsi h VAL 107 Ca 0.19 -0.70 -0.00 0.00 0.82 0.00 0.00 66.70 67.01 1qsi h VAL 107 Cb 0.23 0.61 -0.01 0.00 -1.52 0.00 0.00 31.29 30.60 1qsi h VAL 107 CO -0.01 0.27 0.07 0.74 0.02 0.00 0.00 177.57 178.66 1qsi h THR 108 N 0.79 1.12 -0.42 2.57 2.02 -0.77 -1.07 112.91 117.15 1qsi h THR 108 Ca 0.19 -0.33 0.02 0.00 0.77 0.00 0.00 66.41 67.06 1qsi h THR 108 Cb 0.20 1.09 -0.03 0.00 -1.74 0.00 0.00 68.15 67.67 1qsi h THR 108 CO -0.02 0.11 0.24 -0.07 0.37 0.00 0.00 175.52 176.15 1qsi h LEU 109 N 0.10 0.39 -0.70 2.58 3.38 -0.41 -2.46 115.31 118.20 1qsi h LEU 109 Ca 0.05 0.01 0.08 0.00 0.09 0.00 0.00 57.88 58.10 1qsi h LEU 109 Cb 0.11 -0.08 -0.06 0.00 0.09 0.00 0.00 40.66 40.72 1qsi h LEU 109 CO -0.01 0.28 0.37 0.00 0.09 0.00 0.00 178.44 179.17 1qsi h ALA 110 N 1.19 0.96 0.00 1.53 0.00 -0.75 0.15 119.26 122.33 1qsi h ALA 110 Ca 0.17 0.04 -0.03 0.00 0.00 0.00 0.00 54.91 55.08 1qsi h ALA 110 Cb 0.02 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.71 1qsi h ALA 110 CO -0.08 0.01 -0.16 0.00 0.00 0.00 0.00 179.25 179.02 1qsi h ALA 111 N 1.40 1.44 -0.00 0.00 0.00 -0.81 -3.18 119.26 118.10 1qsi h ALA 111 Ca 0.33 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 55.09 1qsi h ALA 111 Cb 0.29 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.05 1qsi h ALA 111 CO -0.23 0.20 -0.56 0.72 0.00 0.00 0.00 179.25 179.38 1qsi n HIS 112 N -3.92 0.00 -3.27 0.00 8.25 -0.72 -4.77 115.22 110.80 1qsi n HIS 112 Ca -0.02 0.00 -0.25 0.00 -0.26 0.00 0.00 57.72 57.19 1qsi n HIS 112 Cb 0.25 0.00 -0.07 0.00 1.12 0.00 0.00 29.99 31.30 1qsi n HIS 112 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 1qsi n LEU 113 N -1.01 2.51 -0.35 2.41 4.77 0.44 -4.94 117.00 120.82 1qsi n LEU 113 Ca 0.04 -5.21 -0.03 0.00 -0.03 0.00 0.00 56.01 50.78 1qsi n LEU 113 Cb 0.24 -0.13 0.10 0.00 -2.33 0.00 0.00 43.42 41.30 1qsi n LEU 113 CO 0.26 2.12 1.27 1.55 -1.33 0.00 0.00 177.39 181.26 1qsi h PRO 114 N 3.86 1.25 0.05 3.23 0.13 -1.85 -0.44 132.00 138.22 1qsi h PRO 114 Ca 0.14 -0.08 -0.23 0.00 -0.87 0.00 0.00 66.00 64.97 1qsi h PRO 114 Cb 0.73 -0.28 -0.01 0.00 0.13 0.00 0.00 31.00 31.58 1qsi h PRO 114 CO 0.69 0.83 -1.04 0.00 -0.23 0.00 0.00 178.00 178.25 1qsi h ALA 115 N 1.35 0.31 0.00 -0.56 0.00 -1.95 -3.36 119.26 115.06 1qsi h ALA 115 Ca 0.35 -0.81 -0.10 0.00 0.00 0.00 0.00 54.91 54.34 1qsi h ALA 115 Cb -0.14 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.58 1qsi h ALA 115 CO -0.08 0.98 -1.19 0.93 0.00 0.00 0.00 179.25 179.89 1qsi h GLU 116 N 0.09 0.00 -3.73 0.00 3.07 -1.90 -3.42 114.58 108.70 1qsi h GLU 116 Ca -0.08 0.00 -0.66 0.00 -0.50 0.00 0.00 59.36 58.13 1qsi h GLU 116 Cb 1.73 0.00 -0.00 0.00 -0.84 0.00 0.00 28.75 29.64 1qsi h GLU 116 CO 0.16 0.20 3.17 0.34 -1.40 0.00 0.00 179.01 181.48 1qsi n PHE 117 N -2.84 2.75 -2.18 4.33 7.35 -0.20 -4.77 117.46 121.89 1qsi n PHE 117 Ca -0.05 -2.74 -0.27 0.00 -0.76 0.00 0.00 57.45 53.63 1qsi n PHE 117 Cb 0.73 -2.32 0.06 0.00 0.35 0.00 0.00 39.48 38.29 1qsi n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1qsi s THR 118 N 3.20 2.74 0.25 -2.13 -4.23 -1.26 -4.80 115.64 109.41 1qsi s THR 118 Ca 0.54 -0.09 -0.03 0.00 -1.18 0.00 0.00 61.69 60.94 1qsi s THR 118 Cb 0.15 -3.17 0.23 0.00 1.34 0.00 0.00 72.50 71.05 1qsi s THR 118 CO -0.04 -0.19 1.84 -0.65 -0.54 0.00 0.00 174.62 175.03 1qsi h PRO 119 N -0.54 0.90 -0.71 3.99 0.11 -1.99 -0.72 132.00 133.03 1qsi h PRO 119 Ca -0.45 -0.05 -0.02 0.00 0.11 0.00 0.00 66.00 65.58 1qsi h PRO 119 Cb 1.29 -0.20 -0.03 0.00 0.11 0.00 0.00 31.00 32.17 1qsi h PRO 119 CO 0.61 0.60 0.35 0.00 -0.21 0.00 0.00 178.00 179.35 1qsi h ALA 120 N 1.46 0.91 -0.33 -0.75 0.00 -1.96 -1.44 119.26 117.14 1qsi h ALA 120 Ca 0.42 -0.14 -0.12 0.00 0.00 0.00 0.00 54.91 55.07 1qsi h ALA 120 Cb 0.31 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 1qsi h ALA 120 CO -0.22 0.46 -0.27 0.28 0.00 0.00 0.00 179.25 179.51 1qsi h VAL 121 N 0.99 1.29 -0.25 0.00 2.07 -1.69 -2.13 116.25 116.52 1qsi h VAL 121 Ca 0.25 -1.42 0.03 0.00 0.82 0.00 0.00 66.70 66.37 1qsi h VAL 121 Cb 0.10 1.46 -0.03 0.00 -1.52 0.00 0.00 31.29 31.30 1qsi h VAL 121 CO -0.03 0.46 0.07 -0.74 0.02 0.00 0.00 177.57 177.36 1qsi h HIS 122 N 0.55 0.13 -0.32 1.57 6.17 -1.02 0.14 115.15 122.37 1qsi h HIS 122 Ca 0.06 0.01 0.00 0.00 0.71 0.00 0.00 60.37 61.16 1qsi h HIS 122 Cb 0.83 -0.02 -0.02 0.00 2.52 0.00 0.00 27.41 30.73 1qsi h HIS 122 CO 0.07 0.06 0.20 0.00 0.71 0.00 0.00 177.93 178.96 1qsi h ALA 123 N 1.17 0.40 -0.70 5.26 0.00 -1.08 -0.85 119.26 123.46 1qsi h ALA 123 Ca 0.11 -0.04 -0.03 0.00 0.00 0.00 0.00 54.91 54.96 1qsi h ALA 123 Cb 0.09 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.72 1qsi h ALA 123 CO -0.13 -0.12 0.33 0.77 0.00 0.00 0.00 179.25 180.11 1qsi h SER 124 N 0.42 0.91 -0.47 0.00 0.02 -0.99 -1.75 113.55 111.69 1qsi h SER 124 Ca 0.11 -0.13 -0.11 0.00 -0.84 0.00 0.00 61.79 60.82 1qsi h SER 124 Cb -0.02 -0.23 -0.02 0.00 0.14 0.00 0.00 62.40 62.27 1qsi h SER 124 CO -0.02 0.79 -0.12 -0.07 -1.14 0.00 0.00 176.83 176.27 1qsi h LEU 125 N 0.97 0.95 -0.72 5.07 3.38 -0.45 -0.05 115.31 124.47 1qsi h LEU 125 Ca 0.24 -0.31 -0.04 0.00 0.09 0.00 0.00 57.88 57.85 1qsi h LEU 125 Cb 0.12 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 40.58 1qsi h LEU 125 CO -0.03 1.08 0.28 -0.78 0.09 0.00 0.00 178.44 179.07 1qsi h ASP 126 N 0.85 1.00 -0.57 -0.43 3.58 -0.92 -1.47 116.42 118.47 1qsi h ASP 126 Ca 0.13 -0.18 -0.10 0.00 0.42 0.00 0.00 57.03 57.30 1qsi h ASP 126 Cb 0.67 -0.26 -0.02 0.00 1.72 0.00 0.00 39.33 41.44 1qsi h ASP 126 CO 0.05 0.91 -0.03 0.11 -2.88 0.00 0.00 179.24 177.40 1qsi h LYS 127 N 1.04 1.02 -0.58 0.28 1.57 -1.16 -1.96 116.57 116.78 1qsi h LYS 127 Ca 0.24 -0.34 0.02 0.00 -1.87 0.00 0.00 60.65 58.70 1qsi h LYS 127 Cb 0.23 -0.09 -0.03 0.00 0.08 0.00 0.00 32.23 32.42 1qsi h LYS 127 CO -0.02 1.02 0.37 0.35 -0.57 0.00 0.00 179.45 180.61 1qsi h PHE 128 N 0.90 0.70 -0.49 -1.35 3.57 -0.71 -0.51 116.94 119.06 1qsi h PHE 128 Ca 0.16 0.02 -0.12 0.00 3.53 0.00 0.00 57.97 61.56 1qsi h PHE 128 Cb 0.58 -0.23 -0.02 0.00 2.79 0.00 0.00 35.95 39.07 1qsi h PHE 128 CO 0.04 0.42 -0.16 -0.07 -2.23 0.00 0.00 178.31 176.31 1qsi h LEU 129 N 0.75 0.96 -0.86 0.59 3.38 -1.18 -0.13 115.31 118.82 1qsi h LEU 129 Ca 0.22 -0.33 -0.04 0.00 0.09 0.00 0.00 57.88 57.82 1qsi h LEU 129 Cb -0.04 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 40.41 1qsi h LEU 129 CO -0.07 1.10 0.32 0.00 0.09 0.00 0.00 178.44 179.89 1qsi h ALA 130 N 0.97 1.09 -0.30 1.53 0.00 -0.96 -1.03 119.26 120.57 1qsi h ALA 130 Ca 0.12 -0.19 -0.04 0.00 0.00 0.00 0.00 54.91 54.80 1qsi h ALA 130 Cb 0.71 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 1qsi h ALA 130 CO 0.05 0.65 0.02 0.77 0.00 0.00 0.00 179.25 180.75 1qsi h SER 131 N 1.14 0.50 -0.54 0.00 0.02 -0.49 -1.37 113.55 112.80 1qsi h SER 131 Ca 0.26 -0.29 -0.02 0.00 -0.84 0.00 0.00 61.79 60.91 1qsi h SER 131 Cb 0.20 -0.13 -0.03 0.00 0.14 0.00 0.00 62.40 62.58 1qsi h SER 131 CO -0.02 0.66 0.28 0.58 -1.14 0.00 0.00 176.83 177.19 1qsi h VAL 132 N 0.31 1.19 -0.78 2.27 2.07 -0.87 -1.92 116.25 118.53 1qsi h VAL 132 Ca 0.09 -0.51 0.01 0.00 0.82 0.00 0.00 66.70 67.11 1qsi h VAL 132 Cb 0.39 0.54 -0.04 0.00 -1.52 0.00 0.00 31.29 30.66 1qsi h VAL 132 CO 0.01 0.21 0.51 0.28 0.02 0.00 0.00 177.57 178.61 1qsi h SER 133 N 0.73 0.88 -0.19 0.57 0.02 -1.08 -0.18 113.55 114.30 1qsi h SER 133 Ca 0.19 -0.02 0.00 0.00 -0.84 0.00 0.00 61.79 61.12 1qsi h SER 133 Cb 0.08 -0.22 -0.01 0.00 0.14 0.00 0.00 62.40 62.40 1qsi h SER 133 CO -0.03 0.64 0.12 0.74 -1.14 0.00 0.00 176.83 177.16 1qsi h THR 134 N 1.04 1.06 -0.37 -2.27 2.02 -0.92 -1.58 112.91 111.90 1qsi h THR 134 Ca 0.29 -0.14 -0.00 0.00 0.77 0.00 0.00 66.41 67.33 1qsi h THR 134 Cb -0.10 0.82 -0.02 0.00 -1.74 0.00 0.00 68.15 67.11 1qsi h THR 134 CO -0.07 0.06 0.22 0.58 0.37 0.00 0.00 175.52 176.69 1qsi h VAL 135 N 0.24 1.12 0.00 3.16 2.07 -0.92 -2.01 116.25 119.92 1qsi h VAL 135 Ca 0.07 -0.29 -0.01 0.00 0.82 0.00 0.00 66.70 67.30 1qsi h VAL 135 Cb -0.00 0.64 -0.00 0.00 -1.52 0.00 0.00 31.29 30.41 1qsi h VAL 135 CO -0.01 0.12 -0.03 -0.07 0.02 0.00 0.00 177.57 177.60 1qsi h LEU 136 N 0.49 0.00 -2.47 2.57 3.38 -0.80 -2.85 115.31 115.63 1qsi h LEU 136 Ca 0.13 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.10 1qsi h LEU 136 Cb 0.01 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.76 1qsi h LEU 136 CO -0.02 0.03 0.00 0.35 0.09 0.00 0.00 178.44 178.88 1qsi n THR 137 N -3.16 0.72 0.37 0.22 -2.24 -0.62 -4.53 114.28 105.04 1qsi n THR 137 Ca -0.01 -0.86 0.14 0.00 -2.27 0.00 0.00 64.05 61.06 1qsi n THR 137 Cb 0.24 0.70 0.52 0.00 -2.10 0.00 0.00 70.33 69.70 1qsi n THR 137 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1qsi h SER 138 N 1.98 0.00 -0.34 3.42 4.64 -1.12 -3.19 113.55 118.94 1qsi h SER 138 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1qsi h SER 138 Cb 0.64 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.73 1qsi h SER 138 CO 0.00 0.00 0.00 0.29 -0.87 0.00 0.00 176.83 176.25 1qsi n LYS 139 N -2.63 3.09 0.15 4.77 5.02 -1.26 -4.66 118.16 122.64 1qsi n LYS 139 Ca 0.02 -2.63 0.00 0.00 -2.02 0.00 0.00 58.31 53.68 1qsi n LYS 139 Cb 0.31 -1.71 0.28 0.00 -0.02 0.00 0.00 35.03 33.89 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 2.18 0.07 0.00 2.13 0.99 -1.87 -3.45 116.97 117.02 1qsi h TYR 140 Ca 0.00 -0.02 0.00 0.00 2.00 0.00 0.00 58.73 60.71 1qsi h TYR 140 Cb 1.27 -0.02 0.00 0.00 1.00 0.00 0.00 36.73 38.98 1qsi h TYR 140 CO 0.48 0.50 0.00 2.89 -0.00 0.00 0.00 178.16 182.02