#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1spg s LEU 2 N 0.00 4.52 0.52 -3.43 1.43 -1.26 -5.04 118.68 115.42 1spg s LEU 2 Ca 0.00 2.06 0.02 0.00 -1.03 0.00 0.00 54.13 55.18 1spg s LEU 2 Cb 0.00 -3.61 0.03 0.00 0.03 0.00 0.00 46.19 42.64 1spg s LEU 2 CO 0.00 -0.13 0.74 -0.94 0.23 0.00 0.00 176.35 176.25 1spg s SER 3 N -0.37 5.37 0.36 2.29 1.04 -1.26 -4.92 113.70 116.21 1spg s SER 3 Ca 0.47 -0.04 0.06 0.00 0.48 0.00 0.00 55.95 56.92 1spg s SER 3 Cb -0.28 -0.90 0.70 0.00 0.10 0.00 0.00 66.02 65.63 1spg s SER 3 CO 0.35 -1.06 1.93 0.00 0.98 0.00 0.00 173.24 175.44 1spg h ALA 4 N 0.17 1.48 -0.12 5.32 0.00 -1.99 -1.18 119.26 122.94 1spg h ALA 4 Ca -0.42 -0.16 0.01 0.00 0.00 0.00 0.00 54.91 54.34 1spg h ALA 4 Cb 1.29 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.93 1spg h ALA 4 CO 0.52 0.38 0.06 1.15 0.00 0.00 0.00 179.25 181.36 1spg h THR 5 N 0.47 1.01 -0.47 0.00 2.02 -1.98 0.16 112.91 114.11 1spg h THR 5 Ca 0.11 -0.05 0.07 0.00 0.77 0.00 0.00 66.41 67.31 1spg h THR 5 Cb 0.24 0.86 -0.06 0.00 -1.74 0.00 0.00 68.15 67.45 1spg h THR 5 CO 0.00 0.02 0.15 0.44 0.37 0.00 0.00 175.52 176.51 1spg h ASP 6 N 0.14 0.14 -0.51 4.18 3.32 -1.63 -0.33 116.42 121.73 1spg h ASP 6 Ca 0.05 0.06 -0.01 0.00 0.02 0.00 0.00 57.03 57.15 1spg h ASP 6 Cb 0.00 0.05 -0.02 0.00 0.22 0.00 0.00 39.33 39.58 1spg h ASP 6 CO -0.03 0.11 0.27 0.11 -1.72 0.00 0.00 179.24 177.98 1spg h LYS 7 N 0.32 0.71 -0.44 3.56 1.57 -0.85 -1.47 116.57 119.97 1spg h LYS 7 Ca 0.23 -0.09 0.01 0.00 -1.87 0.00 0.00 60.65 58.93 1spg h LYS 7 Cb 0.25 -0.14 -0.02 0.00 0.08 0.00 0.00 32.23 32.40 1spg h LYS 7 CO -0.24 0.56 0.29 0.00 -0.57 0.00 0.00 179.45 179.49 1spg h ALA 8 N 1.11 1.69 -0.02 3.86 0.00 -0.02 -0.09 119.26 125.78 1spg h ALA 8 Ca 0.18 -0.03 -0.25 0.00 0.00 0.00 0.00 54.91 54.80 1spg h ALA 8 Cb 0.06 -0.18 0.02 0.00 0.00 0.00 0.00 17.79 17.69 1spg h ALA 8 CO -0.03 0.29 -0.99 0.00 0.00 0.00 0.00 179.25 178.52 1spg h ARG 9 N 0.59 0.67 -0.54 0.00 3.08 -0.54 -2.66 114.38 114.98 1spg h ARG 9 Ca 0.16 -0.69 -0.09 0.00 0.07 0.00 0.00 59.98 59.44 1spg h ARG 9 Cb -0.06 0.19 -0.02 0.00 0.08 0.00 0.00 29.97 30.15 1spg h ARG 9 CO -0.04 1.28 -0.01 0.28 -1.07 0.00 0.00 179.97 180.41 1spg h VAL 10 N 0.39 1.26 -0.45 2.04 2.07 -0.76 -2.14 116.25 118.66 1spg h VAL 10 Ca -0.11 -1.09 -0.04 0.00 0.82 0.00 0.00 66.70 66.28 1spg h VAL 10 Cb 1.63 0.85 -0.02 0.00 -1.52 0.00 0.00 31.29 32.24 1spg h VAL 10 CO 0.19 0.39 0.14 0.11 0.02 0.00 0.00 177.57 178.42 1spg h LYS 11 N 0.85 0.71 -0.45 1.57 1.57 -1.04 -0.22 116.57 119.56 1spg h LYS 11 Ca 0.16 -0.16 -0.03 0.00 -1.87 0.00 0.00 60.65 58.75 1spg h LYS 11 Cb 0.51 -0.10 -0.02 0.00 0.08 0.00 0.00 32.23 32.71 1spg h LYS 11 CO 0.03 0.68 0.17 0.00 -0.57 0.00 0.00 179.45 179.76 1spg h ALA 12 N 0.99 0.58 0.82 3.86 0.00 -1.35 -2.14 119.26 122.02 1spg h ALA 12 Ca 0.14 -0.16 -0.04 0.00 0.00 0.00 0.00 54.91 54.86 1spg h ALA 12 Cb 0.28 -0.17 0.01 0.00 0.00 0.00 0.00 17.79 17.90 1spg h ALA 12 CO -0.00 0.21 -0.39 1.25 0.00 0.00 0.00 179.25 180.31 1spg h LEU 13 N 0.58 -0.93 -0.62 0.00 5.85 -1.17 -2.62 115.31 116.42 1spg h LEU 13 Ca 0.15 0.02 0.13 0.00 0.84 0.00 0.00 57.88 59.02 1spg h LEU 13 Cb 0.22 0.24 -0.10 0.00 0.37 0.00 0.00 40.66 41.39 1spg h LEU 13 CO -0.01 -0.64 0.01 -0.25 -0.34 0.00 0.00 178.44 177.22 1spg h TRP 14 N -1.15 -0.02 -0.68 1.25 2.91 -1.03 0.25 115.95 117.47 1spg h TRP 14 Ca -0.11 0.04 0.08 0.00 1.13 0.00 0.00 58.89 60.03 1spg h TRP 14 Cb 0.85 0.11 -0.04 0.00 -0.51 0.00 0.00 29.16 29.56 1spg h TRP 14 CO -0.01 -0.16 0.45 -0.44 -1.03 0.00 0.00 178.44 177.26 1spg h ASP 15 N 0.13 0.56 0.03 2.65 5.19 -1.39 0.25 116.42 123.83 1spg h ASP 15 Ca 0.32 0.01 -0.24 0.00 -0.62 0.00 0.00 57.03 56.50 1spg h ASP 15 Cb 0.52 -0.11 0.01 0.00 0.18 0.00 0.00 39.33 39.93 1spg h ASP 15 CO -0.52 0.35 -0.91 0.50 -3.12 0.00 0.00 179.24 175.54 1spg h LYS 16 N 0.63 0.66 0.00 3.56 1.63 -0.21 -3.33 116.57 119.51 1spg h LYS 16 Ca 0.31 -0.63 0.00 0.00 -0.85 0.00 0.00 60.65 59.48 1spg h LYS 16 Cb 0.38 0.16 0.00 0.00 -0.60 0.00 0.00 32.23 32.17 1spg h LYS 16 CO -0.10 1.23 -0.83 0.44 -3.45 0.00 0.00 179.45 176.74 1spg n ILE 17 N -3.86 0.08 -0.80 2.00 -5.35 -0.02 -4.97 119.36 106.42 1spg n ILE 17 Ca -0.08 -0.10 -0.34 0.00 -0.27 0.00 0.00 62.75 61.96 1spg n ILE 17 Cb 0.81 0.39 0.12 0.00 -1.74 0.00 0.00 39.64 39.22 1spg n ILE 17 CO 0.00 0.00 0.00 1.21 -1.76 0.00 0.00 176.55 176.00 1spg n GLU 18 N -1.70 -0.61 0.00 6.28 2.13 0.82 -2.60 120.64 124.96 1spg n GLU 18 Ca 0.04 -0.15 0.00 0.00 0.66 0.00 0.00 57.16 57.70 1spg n GLU 18 Cb 0.38 -1.62 0.00 0.00 0.27 0.00 0.00 31.44 30.46 1spg n GLU 18 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1spg n GLY 19 N 2.09 1.73 0.00 8.31 0.00 -1.26 -4.34 105.19 111.72 1spg n GLY 19 Ca 0.03 -0.07 0.06 0.00 0.00 0.00 0.00 46.02 46.04 1spg n GLY 19 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1spg n LYS 20 N 0.00 0.17 -0.10 1.61 4.76 -1.07 -3.11 118.16 120.41 1spg n LYS 20 Ca 0.00 0.18 -0.06 0.00 -2.87 0.00 0.00 58.31 55.56 1spg n LYS 20 Cb 0.00 -1.50 0.01 0.00 -1.84 0.00 0.00 35.03 31.70 1spg n LYS 20 CO 0.00 0.00 0.00 0.66 -1.37 0.00 0.00 177.40 176.69 1spg h SER 21 N 0.00 -0.38 -0.98 4.39 4.64 -1.73 -0.72 113.55 118.77 1spg h SER 21 Ca 0.00 0.11 0.29 0.00 -0.47 0.00 0.00 61.79 61.72 1spg h SER 21 Cb 0.12 0.24 -0.14 0.00 -0.31 0.00 0.00 62.40 62.31 1spg h SER 21 CO 0.00 -0.14 0.53 0.00 -0.87 0.00 0.00 176.83 176.35 1spg h ALA 22 N 1.32 1.82 0.05 5.18 0.00 -1.86 0.64 119.26 126.40 1spg h ALA 22 Ca 0.17 0.18 -0.25 0.00 0.00 0.00 0.00 54.91 55.01 1spg h ALA 22 Cb 0.29 0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.20 1spg h ALA 22 CO -0.38 -0.48 -1.26 0.93 0.00 0.00 0.00 179.25 178.06 1spg h GLU 23 N 0.37 0.10 -0.36 0.00 5.08 -1.59 -2.55 114.58 115.63 1spg h GLU 23 Ca 0.69 -0.17 -0.07 0.00 -1.00 0.00 0.00 59.36 58.81 1spg h GLU 23 Cb 1.48 0.06 -0.01 0.00 0.50 0.00 0.00 28.75 30.78 1spg h GLU 23 CO -0.58 0.99 -0.04 -0.07 -1.00 0.00 0.00 179.01 178.30 1spg h LEU 24 N 0.03 0.66 -0.51 1.33 3.38 0.12 -0.83 115.31 119.49 1spg h LEU 24 Ca -0.12 -0.34 -0.12 0.00 0.09 0.00 0.00 57.88 57.39 1spg h LEU 24 Cb 1.89 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 42.45 1spg h LEU 24 CO 0.14 0.84 -0.16 1.23 0.09 0.00 0.00 178.44 180.59 1spg h GLY 25 N 0.47 1.09 0.92 0.83 0.00 -0.02 0.25 103.07 106.61 1spg h GLY 25 Ca 0.10 -0.92 0.02 0.00 0.00 0.00 0.00 47.33 46.52 1spg h GLY 25 CO 0.03 0.84 0.33 0.00 0.00 0.00 0.00 176.54 177.74 1spg h ALA 26 N 0.89 0.68 0.16 3.60 0.00 -1.36 -0.79 119.26 122.44 1spg h ALA 26 Ca 0.12 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 1spg h ALA 26 Cb 0.73 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.35 1spg h ALA 26 CO 0.06 0.06 -0.07 0.93 0.00 0.00 0.00 179.25 180.22 1spg h GLU 27 N 0.67 -0.20 0.19 0.00 4.39 -0.94 0.11 114.58 118.80 1spg h GLU 27 Ca 0.21 0.01 0.01 0.00 0.34 0.00 0.00 59.36 59.93 1spg h GLU 27 Cb -0.02 0.05 -0.02 0.00 -0.10 0.00 0.00 28.75 28.66 1spg h GLU 27 CO -0.08 -0.00 -0.22 0.00 -1.16 0.00 0.00 179.01 177.56 1spg h ALA 28 N 0.45 -0.43 -0.31 3.43 0.00 -0.30 0.25 119.26 122.35 1spg h ALA 28 Ca -0.02 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 54.81 1spg h ALA 28 Cb 0.29 0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.39 1spg h ALA 28 CO 0.04 -0.77 0.12 1.25 0.00 0.00 0.00 179.25 179.88 1spg h LEU 29 N -0.45 0.44 -1.65 0.00 5.85 -1.21 -1.92 115.31 116.37 1spg h LEU 29 Ca 0.00 -0.18 0.05 0.00 0.84 0.00 0.00 57.88 58.60 1spg h LEU 29 Cb 0.43 -0.11 -0.03 0.00 0.37 0.00 0.00 40.66 41.32 1spg h LEU 29 CO -0.07 0.50 0.32 1.23 -0.34 0.00 0.00 178.44 180.08 1spg h GLY 30 N 0.35 0.54 1.90 3.75 0.00 -0.44 -2.42 103.07 106.75 1spg h GLY 30 Ca 0.10 -0.18 -0.22 0.00 0.00 0.00 0.00 47.33 47.04 1spg h GLY 30 CO -0.01 0.14 -1.06 3.21 0.00 0.00 0.00 176.54 178.82 1spg h ARG 31 N 0.44 0.00 -0.26 4.80 3.08 -0.03 -3.18 114.38 119.23 1spg h ARG 31 Ca 0.21 0.00 -0.05 0.00 0.07 0.00 0.00 59.98 60.20 1spg h ARG 31 Cb 0.26 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.30 1spg h ARG 31 CO -0.05 0.94 -0.05 1.98 -1.07 0.00 0.00 179.97 181.72 1spg h MET 32 N 0.00 0.50 -0.53 0.04 4.05 -0.88 0.14 114.93 118.26 1spg h MET 32 Ca -0.04 -0.18 -0.00 0.00 -0.28 0.00 0.00 59.70 59.19 1spg h MET 32 Cb 1.79 -0.03 -0.03 0.00 -0.80 0.00 0.00 31.60 32.53 1spg h MET 32 CO 0.12 0.70 0.31 -0.07 0.23 0.00 0.00 176.91 178.21 1spg h LEU 33 N 0.25 0.63 -0.04 3.39 4.07 -1.61 0.37 115.31 122.37 1spg h LEU 33 Ca 0.07 -0.06 -0.19 0.00 0.08 0.00 0.00 57.88 57.78 1spg h LEU 33 Cb 0.51 -0.16 0.01 0.00 1.08 0.00 0.00 40.66 42.11 1spg h LEU 33 CO 0.02 0.51 -0.72 0.58 -1.08 0.00 0.00 178.44 177.76 1spg h VAL 34 N 0.70 1.36 0.00 1.22 2.07 -1.52 -3.22 116.25 116.86 1spg h VAL 34 Ca 0.19 -2.06 -0.08 0.00 0.82 0.00 0.00 66.70 65.57 1spg h VAL 34 Cb -0.00 2.38 -0.01 0.00 -1.52 0.00 0.00 31.29 32.13 1spg h VAL 34 CO -0.03 0.62 -0.95 0.28 0.02 0.00 0.00 177.57 177.50 1spg h SER 35 N 0.15 0.00 -2.36 0.57 0.02 -0.68 -3.39 113.55 107.86 1spg h SER 35 Ca -0.08 0.00 -0.59 0.00 -0.84 0.00 0.00 61.79 60.28 1spg h SER 35 Cb 1.39 0.00 -0.40 0.00 0.14 0.00 0.00 62.40 63.53 1spg h SER 35 CO 0.14 0.31 -0.87 0.49 -1.14 0.00 0.00 176.83 175.76 1spg n PHE 36 N -2.90 0.90 0.29 3.45 3.01 0.13 -4.98 117.46 117.36 1spg n PHE 36 Ca -0.03 -3.74 0.14 0.00 1.01 0.00 0.00 57.45 54.83 1spg n PHE 36 Cb 0.69 -0.25 0.66 0.00 -0.01 0.00 0.00 39.48 40.57 1spg n PHE 36 CO 0.00 0.00 0.00 -1.35 1.01 0.00 0.00 176.76 176.42 1spg h PRO 37 N 4.81 0.00 0.00 -1.08 0.11 -1.70 -1.05 132.00 133.09 1spg h PRO 37 Ca 0.17 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.28 1spg h PRO 37 Cb 0.82 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.93 1spg h PRO 37 CO 0.55 0.00 -0.01 -0.56 -0.21 0.00 0.00 178.00 177.77 1spg h GLN 38 N 0.00 0.00 0.00 1.05 3.07 -1.89 -2.22 115.11 115.12 1spg h GLN 38 Ca 0.04 0.00 -0.08 0.00 0.09 0.00 0.00 58.65 58.70 1spg h GLN 38 Cb 1.02 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 28.57 1spg h GLN 38 CO -0.00 0.01 -0.42 1.79 0.09 0.00 0.00 178.83 180.30 1spg h THR 39 N 0.00 0.63 -0.02 1.86 1.35 -1.49 -3.29 112.91 111.94 1spg h THR 39 Ca -0.00 -1.90 0.01 0.00 -0.55 0.00 0.00 66.41 63.97 1spg h THR 39 Cb 0.14 2.30 -0.00 0.00 -1.73 0.00 0.00 68.15 68.85 1spg h THR 39 CO 0.00 0.36 0.07 0.11 -0.25 0.00 0.00 175.52 175.81 1spg h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.58 -1.84 116.57 119.44 1spg h LYS 40 Ca -0.01 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.77 1spg h LYS 40 Cb 1.29 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.60 1spg h LYS 40 CO 0.05 0.00 -0.02 -0.84 -0.57 0.00 0.00 179.45 178.06 1spg h ILE 41 N 0.00 0.25 -0.00 1.86 3.07 -1.74 -0.85 117.51 120.10 1spg h ILE 41 Ca 0.01 -0.17 0.00 0.00 1.55 0.00 0.00 64.86 66.25 1spg h ILE 41 Cb 0.15 1.13 0.00 0.00 -0.27 0.00 0.00 36.82 37.83 1spg h ILE 41 CO -0.00 0.02 -0.27 -1.22 -1.05 0.00 0.00 178.15 175.63 1spg n TYR 42 N -3.39 0.00 -1.60 0.16 4.02 -0.69 -4.01 117.16 111.66 1spg n TYR 42 Ca -0.02 0.00 0.06 0.00 -0.01 0.00 0.00 57.90 57.93 1spg n TYR 42 Cb 0.13 -0.27 0.13 0.00 -0.02 0.00 0.00 39.34 39.31 1spg n TYR 42 CO 0.00 0.00 0.00 1.19 -1.01 0.00 0.00 176.86 177.04 1spg n PHE 43 N -1.26 0.00 0.24 -0.72 3.01 -0.34 -4.83 117.46 113.57 1spg n PHE 43 Ca 0.09 -0.98 0.14 0.00 1.01 0.00 0.00 57.45 57.71 1spg n PHE 43 Cb 0.32 -0.17 0.70 0.00 -0.01 0.00 0.00 39.48 40.32 1spg n PHE 43 CO 0.00 0.00 0.00 0.66 1.01 0.00 0.00 176.76 178.43 1spg h SER 44 N 0.51 0.00 0.71 4.37 4.64 -1.65 -2.09 113.55 120.04 1spg h SER 44 Ca -0.03 0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 61.18 1spg h SER 44 Cb 1.18 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.26 1spg h SER 44 CO 0.01 0.00 -0.53 -0.33 -0.87 0.00 0.00 176.83 175.12 1spg h GLU 45 N 0.00 0.00 -7.11 4.77 3.07 -1.91 -3.45 114.58 109.95 1spg h GLU 45 Ca 0.00 0.00 -0.51 0.00 -0.50 0.00 0.00 59.36 58.35 1spg h GLU 45 Cb 0.10 0.00 0.09 0.00 -0.84 0.00 0.00 28.75 28.09 1spg h GLU 45 CO 0.00 0.53 0.42 -1.58 -1.40 0.00 0.00 179.01 176.98 1spg s TRP 46 N -3.61 2.60 0.00 4.33 0.51 -0.79 -5.06 118.94 116.92 1spg s TRP 46 Ca -0.01 1.54 0.00 0.00 -2.12 0.00 0.00 56.10 55.52 1spg s TRP 46 Cb 0.12 -3.30 0.00 0.00 -0.81 0.00 0.00 33.47 29.48 1spg s TRP 46 CO 0.73 -1.72 0.00 0.41 -0.51 0.00 0.00 176.95 175.86 1spg n GLY 47 N 0.07 0.78 2.71 0.98 0.00 -1.26 -4.98 105.19 103.49 1spg n GLY 47 Ca 0.12 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.79 1spg n GLY 47 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1spg n GLN 48 N 0.00 0.00 -2.15 1.61 3.00 -1.26 -4.59 117.38 113.99 1spg n GLN 48 Ca 0.00 0.00 -0.43 0.00 -0.01 0.00 0.00 57.00 56.56 1spg n GLN 48 Cb 0.00 -0.82 -0.02 0.00 0.00 0.00 0.00 30.24 29.40 1spg n GLN 48 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.06 176.55 1spg s ASP 49 N -0.82 6.46 -0.38 1.08 1.11 -1.26 -4.83 116.67 118.02 1spg s ASP 49 Ca 0.49 1.64 -0.15 0.00 0.18 0.00 0.00 52.55 54.71 1spg s ASP 49 Cb -0.55 -2.53 -0.09 0.00 1.07 0.00 0.00 42.92 40.81 1spg s ASP 49 CO 0.51 -1.19 1.11 0.18 1.18 0.00 0.00 175.17 176.96 1spg n LEU 50 N 8.18 0.17 0.00 1.23 4.32 -1.26 -4.90 117.00 124.74 1spg n LEU 50 Ca 0.18 0.13 -0.09 0.00 -0.02 0.00 0.00 56.01 56.20 1spg n LEU 50 Cb 0.45 -0.39 -0.01 0.00 -1.62 0.00 0.00 43.42 41.85 1spg n LEU 50 CO 0.64 -0.32 0.24 0.61 -1.22 0.00 0.00 177.39 177.34 1spg n GLY 51 N 2.90 1.90 0.26 -0.72 0.00 -1.26 -4.30 105.19 103.98 1spg n GLY 51 Ca 0.27 -1.41 0.14 0.00 0.00 0.00 0.00 46.02 45.02 1spg n GLY 51 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 1spg h PRO 52 N 0.00 0.00 0.00 1.61 0.11 -1.84 -3.06 132.00 128.82 1spg h PRO 52 Ca -0.23 0.00 -0.06 0.00 0.11 0.00 0.00 66.00 65.83 1spg h PRO 52 Cb 0.92 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.02 1spg h PRO 52 CO 0.30 0.11 -0.28 1.96 -0.21 0.00 0.00 178.00 179.88 1spg h GLN 53 N 0.00 0.00 -6.88 1.05 4.20 -1.95 -3.40 115.11 108.12 1spg h GLN 53 Ca -0.00 0.00 -0.49 0.00 0.06 0.00 0.00 58.65 58.22 1spg h GLN 53 Cb 0.47 0.00 0.01 0.00 0.30 0.00 0.00 27.48 28.27 1spg h GLN 53 CO 0.01 0.28 0.43 0.95 -0.67 0.00 0.00 178.83 179.83 1spg s THR 54 N -3.31 3.69 0.10 -0.54 -4.23 -1.16 -4.96 115.64 105.24 1spg s THR 54 Ca 0.03 1.47 -0.18 0.00 -1.18 0.00 0.00 61.69 61.83 1spg s THR 54 Cb 0.08 -3.85 -0.06 0.00 1.34 0.00 0.00 72.50 70.01 1spg s THR 54 CO 0.68 0.18 1.63 1.55 -0.54 0.00 0.00 174.62 178.13 1spg h PRO 55 N 3.15 0.41 -0.57 3.99 0.13 -1.90 -2.41 132.00 134.80 1spg h PRO 55 Ca -0.47 -0.08 0.10 0.00 -0.87 0.00 0.00 66.00 64.67 1spg h PRO 55 Cb 1.21 -0.06 -0.08 0.00 0.13 0.00 0.00 31.00 32.20 1spg h PRO 55 CO 0.65 0.46 0.15 1.96 -0.23 0.00 0.00 178.00 180.99 1spg h GLN 56 N 0.28 0.29 -0.15 0.86 7.50 -1.96 0.54 115.11 122.47 1spg h GLN 56 Ca 0.09 -0.02 -0.07 0.00 0.50 0.00 0.00 58.65 59.15 1spg h GLN 56 Cb 0.21 -0.07 -0.00 0.00 0.05 0.00 0.00 27.48 27.67 1spg h GLN 56 CO -0.01 0.19 -0.17 0.28 -1.50 0.00 0.00 178.83 177.63 1spg h VAL 57 N 0.30 1.35 -0.04 -0.54 2.07 -1.85 0.01 116.25 117.55 1spg h VAL 57 Ca 0.29 -1.35 -0.02 0.00 0.82 0.00 0.00 66.70 66.45 1spg h VAL 57 Cb 0.40 1.87 -0.00 0.00 -1.52 0.00 0.00 31.29 32.04 1spg h VAL 57 CO -0.35 0.40 -0.05 0.08 0.02 0.00 0.00 177.57 177.67 1spg h ARG 58 N 0.02 0.05 0.20 1.57 0.11 -0.96 0.39 114.38 115.76 1spg h ARG 58 Ca 0.02 -0.01 -0.32 0.00 0.10 0.00 0.00 59.98 59.78 1spg h ARG 58 Cb 0.71 -0.01 0.02 0.00 1.11 0.00 0.00 29.97 31.80 1spg h ARG 58 CO 0.04 0.11 -1.42 -0.91 0.10 0.00 0.00 179.97 177.90 1spg h ASN 59 N 0.05 0.67 0.97 0.08 2.35 -0.82 -3.05 115.58 115.83 1spg h ASN 59 Ca 0.01 -0.74 0.00 0.00 -0.55 0.00 0.00 56.30 55.03 1spg h ASN 59 Cb 0.13 -0.22 0.00 0.00 0.05 0.00 0.00 38.32 38.28 1spg h ASN 59 CO 0.01 1.58 0.00 -0.74 -1.65 0.00 0.00 177.43 176.63 1spg h HIS 60 N 0.12 0.00 0.06 1.19 2.76 -0.10 -2.68 115.15 116.50 1spg h HIS 60 Ca -0.22 0.00 -0.00 0.00 -2.20 0.00 0.00 60.37 57.95 1spg h HIS 60 Cb 2.09 0.00 0.00 0.00 1.55 0.00 0.00 27.41 31.06 1spg h HIS 60 CO 0.10 0.00 -0.03 0.78 -1.30 0.00 0.00 177.93 177.48 1spg h GLY 61 N 2.11 -0.08 1.71 5.26 0.00 -0.15 -0.86 103.07 111.06 1spg h GLY 61 Ca 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 47.33 47.34 1spg h GLY 61 CO 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 176.54 176.56 1spg h ALA 62 N 0.65 1.61 0.23 3.60 0.00 -1.52 -2.60 119.26 121.22 1spg h ALA 62 Ca -0.01 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.77 1spg h ALA 62 Cb 0.25 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.92 1spg h ALA 62 CO 0.01 0.30 -0.11 0.28 0.00 0.00 0.00 179.25 179.73 1spg h VAL 63 N 0.37 0.80 -0.00 0.00 2.07 -1.06 -0.93 116.25 117.50 1spg h VAL 63 Ca 0.09 -0.18 0.00 0.00 0.82 0.00 0.00 66.70 67.43 1spg h VAL 63 Cb 0.17 0.91 -0.00 0.00 -1.52 0.00 0.00 31.29 30.85 1spg h VAL 63 CO -0.00 0.04 -0.01 0.40 0.02 0.00 0.00 177.57 178.02 1spg h ILE 64 N -0.41 0.97 0.00 4.57 2.04 -1.04 -1.96 117.51 121.69 1spg h ILE 64 Ca -0.03 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.83 1spg h ILE 64 Cb 0.31 0.97 -0.00 0.00 -0.74 0.00 0.00 36.82 37.36 1spg h ILE 64 CO 0.05 0.00 -0.00 0.24 0.00 0.00 0.00 178.15 178.44 1spg h MET 65 N -0.01 0.00 -0.01 2.37 2.86 -1.43 0.15 114.93 118.86 1spg h MET 65 Ca 0.01 0.00 -0.21 0.00 -2.06 0.00 0.00 59.70 57.43 1spg h MET 65 Cb 0.02 0.00 0.02 0.00 0.06 0.00 0.00 31.60 31.70 1spg h MET 65 CO -0.01 0.00 -0.83 0.00 1.06 0.00 0.00 176.91 177.13 1spg h ALA 66 N 2.00 0.11 -0.58 6.32 0.00 -0.54 0.61 119.26 127.18 1spg h ALA 66 Ca -0.00 -0.63 -0.09 0.00 0.00 0.00 0.00 54.91 54.19 1spg h ALA 66 Cb 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 1spg h ALA 66 CO 0.00 0.53 0.00 0.00 0.00 0.00 0.00 179.25 179.79 1spg h ALA 67 N 0.37 0.91 -0.45 0.00 0.00 -0.29 -0.11 119.26 119.69 1spg h ALA 67 Ca -0.10 -0.30 -0.11 0.00 0.00 0.00 0.00 54.91 54.40 1spg h ALA 67 Cb 1.51 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 19.06 1spg h ALA 67 CO 0.16 0.65 -0.16 0.28 0.00 0.00 0.00 179.25 180.18 1spg h VAL 68 N 0.92 1.27 -0.51 0.00 2.07 -0.76 0.22 116.25 119.47 1spg h VAL 68 Ca 0.17 -1.28 -0.04 0.00 0.82 0.00 0.00 66.70 66.37 1spg h VAL 68 Cb 0.53 1.10 -0.02 0.00 -1.52 0.00 0.00 31.29 31.37 1spg h VAL 68 CO 0.03 0.44 0.17 1.23 0.02 0.00 0.00 177.57 179.45 1spg h GLY 69 N 0.96 0.80 1.79 2.17 0.00 -0.46 -1.39 103.07 106.94 1spg h GLY 69 Ca 0.11 -0.42 -0.15 0.00 0.00 0.00 0.00 47.33 46.88 1spg h GLY 69 CO 0.05 0.40 -0.62 0.07 0.00 0.00 0.00 176.54 176.43 1spg h LYS 70 N 0.73 0.22 -0.60 4.80 2.10 0.07 -2.65 116.57 121.24 1spg h LYS 70 Ca 0.17 -0.15 -0.10 0.00 -2.00 0.00 0.00 60.65 58.56 1spg h LYS 70 Cb 0.20 0.02 -0.02 0.00 -0.90 0.00 0.00 32.23 31.54 1spg h LYS 70 CO -0.01 0.77 -0.02 0.00 -2.00 0.00 0.00 179.45 178.19 1spg h ALA 71 N 1.19 0.82 -0.99 0.07 0.00 0.31 -2.48 119.26 118.18 1spg h ALA 71 Ca -0.01 -0.32 0.01 0.00 0.00 0.00 0.00 54.91 54.59 1spg h ALA 71 Cb 1.13 -0.22 -0.05 0.00 0.00 0.00 0.00 17.79 18.65 1spg h ALA 71 CO 0.10 0.68 0.66 0.28 0.00 0.00 0.00 179.25 180.96 1spg h VAL 72 N 0.98 1.25 0.00 0.00 2.07 -1.15 -0.66 116.25 118.74 1spg h VAL 72 Ca 0.17 -0.46 0.00 0.00 0.82 0.00 0.00 66.70 67.23 1spg h VAL 72 Cb 0.59 -0.21 0.00 0.00 -1.52 0.00 0.00 31.29 30.15 1spg h VAL 72 CO 0.04 0.24 0.00 0.50 0.02 0.00 0.00 177.57 178.37 1spg h LYS 73 N 1.34 0.00 -0.52 1.57 1.63 -1.11 -2.50 116.57 116.98 1spg h LYS 73 Ca 0.37 0.00 -0.38 0.00 -0.85 0.00 0.00 60.65 59.78 1spg h LYS 73 Cb -0.15 0.00 -0.33 0.00 -0.60 0.00 0.00 32.23 31.15 1spg h LYS 73 CO -0.08 0.00 -0.79 -1.13 -3.45 0.00 0.00 179.45 174.00 1spg n SER 74 N -2.92 3.70 0.25 4.20 3.41 -0.44 -4.84 113.62 116.99 1spg n SER 74 Ca 0.00 -3.53 0.12 0.00 -0.26 0.00 0.00 58.87 55.21 1spg n SER 74 Cb 0.25 -0.40 0.67 0.00 -0.26 0.00 0.00 64.21 64.47 1spg n SER 74 CO 0.00 0.00 0.00 -0.29 -0.16 0.00 0.00 175.04 174.59 1spg h ILE 75 N 2.49 0.00 -0.01 -1.33 2.10 -0.70 0.79 117.51 120.85 1spg h ILE 75 Ca 0.21 0.00 0.00 0.00 1.08 0.00 0.00 64.86 66.15 1spg h ILE 75 Cb 1.41 0.54 0.00 0.00 -1.09 0.00 0.00 36.82 37.68 1spg h ILE 75 CO 0.50 0.00 -0.19 0.47 -1.08 0.00 0.00 178.15 177.85 1spg n ASP 76 N -2.52 0.72 -2.73 2.19 8.00 -1.26 -4.48 116.55 116.46 1spg n ASP 76 Ca -0.02 -0.68 -0.07 0.00 0.71 0.00 0.00 54.79 54.73 1spg n ASP 76 Cb 0.27 0.02 0.06 0.00 -0.02 0.00 0.00 41.12 41.45 1spg n ASP 76 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 1spg n ASN 77 N -0.85 -2.58 -0.01 -2.24 5.15 0.26 -4.99 115.26 110.01 1spg n ASN 77 Ca 0.13 -3.00 -0.01 0.00 -0.60 0.00 0.00 54.58 51.09 1spg n ASN 77 Cb 0.31 1.61 0.26 0.00 -0.53 0.00 0.00 39.78 41.44 1spg n ASN 77 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1spg h LEU 78 N 3.82 0.51 0.54 1.20 3.38 -1.76 -0.99 115.31 122.01 1spg h LEU 78 Ca -0.17 -0.12 -0.02 0.00 0.09 0.00 0.00 57.88 57.66 1spg h LEU 78 Cb 1.07 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 41.68 1spg h LEU 78 CO 0.22 0.63 -0.31 0.58 0.09 0.00 0.00 178.44 179.65 1spg h VAL 79 N 0.51 0.00 -0.68 1.22 2.07 -1.90 0.22 116.25 117.68 1spg h VAL 79 Ca 0.10 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.67 1spg h VAL 79 Cb 0.42 0.00 -0.05 0.00 -1.52 0.00 0.00 31.29 30.14 1spg h VAL 79 CO 0.02 0.00 0.40 1.23 0.02 0.00 0.00 177.57 179.24 1spg h GLY 80 N -0.79 0.99 1.77 2.17 0.00 -1.96 -1.42 103.07 103.83 1spg h GLY 80 Ca -0.07 -0.29 0.00 0.00 0.00 0.00 0.00 47.33 46.96 1spg h GLY 80 CO 0.09 0.21 0.00 0.61 0.00 0.00 0.00 176.54 177.46 1spg n GLY 81 N -1.29 -1.14 0.03 4.60 0.00 -0.38 -3.50 105.19 103.50 1spg n GLY 81 Ca 0.08 -0.09 0.00 0.00 0.00 0.00 0.00 46.02 46.01 1spg n GLY 81 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1spg n LEU 82 N -1.38 1.55 -0.02 0.99 7.99 0.75 -4.79 117.00 122.09 1spg n LEU 82 Ca 0.08 -1.51 0.21 0.00 -0.01 0.00 0.00 56.01 54.79 1spg n LEU 82 Cb 0.22 -0.01 0.70 0.00 -0.11 0.00 0.00 43.42 44.22 1spg n LEU 82 CO 0.19 0.39 1.19 0.77 -1.51 0.00 0.00 177.39 178.42 1spg h SER 83 N 0.10 0.00 0.84 -1.43 4.64 -1.39 -1.44 113.55 114.87 1spg h SER 83 Ca 0.00 0.00 -0.22 0.00 -0.47 0.00 0.00 61.79 61.10 1spg h SER 83 Cb 0.27 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.34 1spg h SER 83 CO 0.00 0.00 -1.00 -0.61 -0.87 0.00 0.00 176.83 174.35 1spg h GLN 84 N 0.00 0.08 -0.06 4.77 -0.00 -1.87 -1.22 115.11 116.82 1spg h GLN 84 Ca 0.27 -0.13 -0.15 0.00 -0.00 0.00 0.00 58.65 58.64 1spg h GLN 84 Cb 1.11 0.04 -0.01 0.00 0.00 0.00 0.00 27.48 28.62 1spg h GLN 84 CO -0.00 1.01 -0.64 -0.07 0.00 0.00 0.00 178.83 179.13 1spg h LEU 85 N 0.03 0.25 -0.19 -2.39 3.38 -1.65 -2.18 115.31 112.55 1spg h LEU 85 Ca -0.04 -0.15 -0.06 0.00 0.09 0.00 0.00 57.88 57.72 1spg h LEU 85 Cb 1.72 -0.07 -0.00 0.00 0.09 0.00 0.00 40.66 42.40 1spg h LEU 85 CO 0.14 0.82 -0.12 -1.28 0.09 0.00 0.00 178.44 178.10 1spg h SER 86 N 0.16 0.44 -0.74 -0.43 0.87 -1.28 0.79 113.55 113.35 1spg h SER 86 Ca -0.01 -0.43 -0.03 0.00 -1.23 0.00 0.00 61.79 60.09 1spg h SER 86 Cb 1.15 -0.12 -0.04 0.00 -0.44 0.00 0.00 62.40 62.96 1spg h SER 86 CO 0.10 0.77 0.36 -0.08 -0.53 0.00 0.00 176.83 177.45 1spg h GLU 87 N 0.11 1.08 0.10 2.24 4.81 -1.19 0.36 114.58 122.09 1spg h GLU 87 Ca 0.04 -0.15 -0.00 0.00 -0.13 0.00 0.00 59.36 59.11 1spg h GLU 87 Cb 0.62 -0.20 0.00 0.00 0.63 0.00 0.00 28.75 29.80 1spg h GLU 87 CO 0.03 0.84 -0.05 1.25 -0.73 0.00 0.00 179.01 180.36 1spg h LEU 88 N 1.08 -0.11 0.09 1.64 5.85 -1.27 0.16 115.31 122.74 1spg h LEU 88 Ca 0.26 -0.21 -0.00 0.00 0.84 0.00 0.00 57.88 58.77 1spg h LEU 88 Cb 0.12 0.03 0.00 0.00 0.37 0.00 0.00 40.66 41.17 1spg h LEU 88 CO -0.03 0.15 -0.05 0.45 -0.34 0.00 0.00 178.44 178.62 1spg h HIS 89 N -0.37 -0.12 0.02 1.25 3.86 -0.70 0.24 115.15 119.33 1spg h HIS 89 Ca -0.01 -0.00 -0.21 0.00 -1.16 0.00 0.00 60.37 58.99 1spg h HIS 89 Cb 0.31 0.04 -0.02 0.00 1.06 0.00 0.00 27.41 28.80 1spg h HIS 89 CO 0.01 0.41 -0.96 0.00 0.86 0.00 0.00 177.93 178.25 1spg h ALA 90 N -0.18 0.43 0.00 2.45 0.00 -0.44 -0.59 119.26 120.94 1spg h ALA 90 Ca -0.01 -0.81 -0.23 0.00 0.00 0.00 0.00 54.91 53.85 1spg h ALA 90 Cb 0.58 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.23 1spg h ALA 90 CO 0.02 1.06 -1.72 0.34 0.00 0.00 0.00 179.25 178.96 1spg n PHE 91 N -3.51 0.00 0.14 0.00 7.35 -0.76 -4.21 117.46 116.47 1spg n PHE 91 Ca -0.02 0.00 -0.12 0.00 -0.76 0.00 0.00 57.45 56.55 1spg n PHE 91 Cb 0.88 -0.68 -0.07 0.00 0.35 0.00 0.00 39.48 39.95 1spg n PHE 91 CO 0.00 0.00 0.00 -0.22 -0.76 0.00 0.00 176.76 175.78 1spg h LYS 92 N -0.87 -0.38 0.00 -4.13 3.64 -0.38 -3.35 116.57 111.09 1spg h LYS 92 Ca -0.35 0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.05 1spg h LYS 92 Cb 1.25 0.09 0.00 0.00 -0.41 0.00 0.00 32.23 33.16 1spg h LYS 92 CO -0.21 -0.04 -0.59 -0.07 -2.27 0.00 0.00 179.45 176.26 1spg h LEU 93 N -0.87 0.00 -1.40 5.20 4.07 -0.63 -3.49 115.31 118.19 1spg h LEU 93 Ca -0.04 -0.03 -0.37 0.00 0.08 0.00 0.00 57.88 57.52 1spg h LEU 93 Cb 0.52 0.00 0.13 0.00 1.08 0.00 0.00 40.66 42.39 1spg h LEU 93 CO 0.07 0.01 -0.75 0.54 -1.08 0.00 0.00 178.44 177.23 1spg n ARG 94 N -2.71 -6.74 -2.13 1.13 5.12 -0.50 -4.93 116.66 105.90 1spg n ARG 94 Ca 0.02 0.80 -0.41 0.00 -1.93 0.00 0.00 57.85 56.33 1spg n ARG 94 Cb 0.52 -5.77 -0.03 0.00 -1.16 0.00 0.00 32.46 26.03 1spg n ARG 94 CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 1spg s VAL 95 N -3.38 2.93 0.00 1.55 1.01 -0.35 -4.96 120.40 117.20 1spg s VAL 95 Ca 0.21 0.80 -0.30 0.00 0.00 0.00 0.00 61.98 62.69 1spg s VAL 95 Cb -0.09 -3.51 -0.06 0.00 0.00 0.00 0.00 36.38 32.72 1spg s VAL 95 CO 0.75 0.14 1.45 -0.62 0.00 0.00 0.00 175.10 176.82 1spg s ASP 96 N 0.18 6.80 0.43 3.32 -1.08 -1.26 -4.84 116.67 120.22 1spg s ASP 96 Ca 0.56 2.16 0.20 0.00 -0.52 0.00 0.00 52.55 54.96 1spg s ASP 96 Cb -0.39 -2.56 1.16 0.00 -1.46 0.00 0.00 42.92 39.67 1spg s ASP 96 CO 0.43 -0.76 1.83 1.55 0.52 0.00 0.00 175.17 178.73 1spg h PRO 97 N 8.05 0.33 0.00 4.34 0.13 -1.99 -0.82 132.00 142.04 1spg h PRO 97 Ca -0.38 -0.02 0.00 0.00 -0.87 0.00 0.00 66.00 64.73 1spg h PRO 97 Cb 1.18 -0.07 0.00 0.00 0.13 0.00 0.00 31.00 32.23 1spg h PRO 97 CO 0.91 0.22 0.24 0.00 -0.23 0.00 0.00 178.00 179.14 1spg h ALA 98 N 1.59 1.22 0.00 -0.56 0.00 -2.02 0.21 119.26 119.69 1spg h ALA 98 Ca 0.51 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.42 1spg h ALA 98 Cb 1.41 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 19.20 1spg h ALA 98 CO -0.19 -0.22 -0.47 -0.91 0.00 0.00 0.00 179.25 177.47 1spg h ASN 99 N 0.00 0.00 -0.44 0.00 2.35 -1.53 -3.27 115.58 112.69 1spg h ASN 99 Ca 0.00 0.00 0.02 0.00 -0.55 0.00 0.00 56.30 55.77 1spg h ASN 99 Cb 0.47 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.82 1spg h ASN 99 CO 0.00 0.00 0.29 -0.26 -1.65 0.00 0.00 177.43 175.81 1spg h PHE 100 N 0.00 0.52 -0.57 1.19 0.04 -1.12 -0.98 116.94 116.02 1spg h PHE 100 Ca -0.00 0.01 -0.07 0.00 2.80 0.00 0.00 57.97 60.71 1spg h PHE 100 Cb 1.00 -0.17 -0.02 0.00 2.20 0.00 0.00 35.95 38.95 1spg h PHE 100 CO 0.00 0.32 0.07 0.87 -0.60 0.00 0.00 178.31 178.96 1spg h LYS 101 N 0.55 0.94 -0.05 1.51 1.79 -1.72 -2.04 116.57 117.54 1spg h LYS 101 Ca 0.17 -0.24 -0.01 0.00 -2.18 0.00 0.00 60.65 58.39 1spg h LYS 101 Cb 0.01 -0.11 -0.00 0.00 -1.58 0.00 0.00 32.23 30.54 1spg h LYS 101 CO -0.04 0.89 0.01 0.82 -1.08 0.00 0.00 179.45 180.04 1spg h ILE 102 N 0.88 1.22 -0.47 1.86 2.04 -1.34 -1.94 117.51 119.76 1spg h ILE 102 Ca 0.18 -0.68 -0.01 0.00 1.00 0.00 0.00 64.86 65.35 1spg h ILE 102 Cb 0.43 1.58 -0.02 0.00 -0.74 0.00 0.00 36.82 38.07 1spg h ILE 102 CO 0.01 0.19 0.27 0.25 0.00 0.00 0.00 178.15 178.87 1spg h LEU 103 N -0.17 0.57 -0.38 1.44 5.85 -1.31 -2.43 115.31 118.88 1spg h LEU 103 Ca 0.02 -0.07 0.08 0.00 0.84 0.00 0.00 57.88 58.74 1spg h LEU 103 Cb 0.29 -0.14 -0.07 0.00 0.37 0.00 0.00 40.66 41.10 1spg h LEU 103 CO 0.00 0.48 -0.10 0.00 -0.34 0.00 0.00 178.44 178.48 1spg h ALA 104 N 1.12 0.24 -0.30 1.25 0.00 -1.29 0.36 119.26 120.63 1spg h ALA 104 Ca 0.17 0.15 0.04 0.00 0.00 0.00 0.00 54.91 55.27 1spg h ALA 104 Cb 0.02 0.31 -0.04 0.00 0.00 0.00 0.00 17.79 18.08 1spg h ALA 104 CO -0.03 -0.46 0.07 1.25 0.00 0.00 0.00 179.25 180.08 1spg h HIS 105 N -0.01 0.12 -0.10 0.00 -0.00 -1.10 0.60 115.15 114.65 1spg h HIS 105 Ca 0.19 0.02 -0.05 0.00 -0.00 0.00 0.00 60.37 60.52 1spg h HIS 105 Cb 0.29 -0.01 -0.01 0.00 -0.00 0.00 0.00 27.41 27.69 1spg h HIS 105 CO -0.35 0.03 -0.17 -0.91 -0.00 0.00 0.00 177.93 176.53 1spg h ASN 106 N 0.18 0.15 0.18 3.26 2.35 -0.90 0.12 115.58 120.93 1spg h ASN 106 Ca 0.14 -0.03 -0.01 0.00 -0.55 0.00 0.00 56.30 55.85 1spg h ASN 106 Cb 0.14 -0.04 0.00 0.00 0.05 0.00 0.00 38.32 38.48 1spg h ASN 106 CO -0.18 0.34 -0.09 0.40 -1.65 0.00 0.00 177.43 176.25 1spg h ILE 107 N 0.15 0.86 -0.66 2.81 2.04 -0.13 -1.71 117.51 120.87 1spg h ILE 107 Ca 0.03 -0.99 0.06 0.00 1.00 0.00 0.00 64.86 64.96 1spg h ILE 107 Cb 0.40 1.39 -0.04 0.00 -0.74 0.00 0.00 36.82 37.83 1spg h ILE 107 CO 0.03 0.20 0.44 0.40 0.00 0.00 0.00 178.15 179.21 1spg h ILE 108 N -0.79 1.03 -0.44 -0.67 2.04 -0.70 -0.13 117.51 117.84 1spg h ILE 108 Ca -0.03 -0.24 -0.02 0.00 1.00 0.00 0.00 64.86 65.58 1spg h ILE 108 Cb 0.52 0.28 -0.02 0.00 -0.74 0.00 0.00 36.82 36.86 1spg h ILE 108 CO 0.04 0.13 0.20 0.25 0.00 0.00 0.00 178.15 178.77 1spg h LEU 109 N 0.69 0.58 -0.40 1.44 6.46 -0.72 -1.02 115.31 122.34 1spg h LEU 109 Ca 0.28 -0.14 -0.04 0.00 -0.12 0.00 0.00 57.88 57.86 1spg h LEU 109 Cb 0.23 -0.15 -0.02 0.00 -0.73 0.00 0.00 40.66 39.99 1spg h LEU 109 CO -0.09 0.56 0.08 0.58 -0.62 0.00 0.00 178.44 178.96 1spg h VAL 110 N 0.57 1.24 0.34 1.05 2.07 -0.19 -0.71 116.25 120.61 1spg h VAL 110 Ca 0.15 -0.83 -0.01 0.00 0.82 0.00 0.00 66.70 66.83 1spg h VAL 110 Cb 0.14 1.01 -0.01 0.00 -1.52 0.00 0.00 31.29 30.91 1spg h VAL 110 CO -0.02 0.29 -0.22 0.40 0.02 0.00 0.00 177.57 178.04 1spg h ILE 111 N 0.51 0.53 -0.28 4.57 2.04 -0.87 0.19 117.51 124.21 1spg h ILE 111 Ca 0.12 0.00 0.01 0.00 1.00 0.00 0.00 64.86 66.00 1spg h ILE 111 Cb 0.34 0.53 -0.01 0.00 -0.74 0.00 0.00 36.82 36.94 1spg h ILE 111 CO 0.00 0.00 0.19 0.77 0.00 0.00 0.00 178.15 179.11 1spg h SER 112 N -0.55 0.28 0.99 1.72 4.64 -1.13 0.41 113.55 119.92 1spg h SER 112 Ca -0.03 -0.01 -0.07 0.00 -0.47 0.00 0.00 61.79 61.21 1spg h SER 112 Cb 0.46 -0.07 -0.01 0.00 -0.31 0.00 0.00 62.40 62.47 1spg h SER 112 CO 0.02 0.20 -0.33 -0.03 -0.87 0.00 0.00 176.83 175.82 1spg h MET 113 N 0.33 0.00 0.00 4.77 -1.53 -0.22 -2.64 114.93 115.64 1spg h MET 113 Ca 0.11 0.00 -0.36 0.00 -3.44 0.00 0.00 59.70 56.01 1spg h MET 113 Cb 0.04 0.00 -0.07 0.00 -0.55 0.00 0.00 31.60 31.02 1spg h MET 113 CO -0.02 0.33 -2.38 0.66 0.14 0.00 0.00 176.91 175.64 1spg n TYR 114 N -3.42 0.00 -3.20 1.39 4.02 0.59 -4.70 117.16 111.85 1spg n TYR 114 Ca 0.00 0.00 -0.25 0.00 -0.01 0.00 0.00 57.90 57.64 1spg n TYR 114 Cb 0.51 -0.94 -0.06 0.00 -0.02 0.00 0.00 39.34 38.83 1spg n TYR 114 CO 0.00 0.00 0.00 1.19 -1.01 0.00 0.00 176.86 177.04 1spg n PHE 115 N -3.15 2.50 -0.20 -0.72 3.72 0.13 -4.94 117.46 114.80 1spg n PHE 115 Ca -0.42 -3.95 -0.07 0.00 -0.05 0.00 0.00 57.45 52.96 1spg n PHE 115 Cb 0.98 -0.48 0.02 0.00 -0.94 0.00 0.00 39.48 39.07 1spg n PHE 115 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 1spg h PRO 116 N 3.59 0.81 0.00 -1.08 0.13 -1.63 -1.95 132.00 131.88 1spg h PRO 116 Ca 0.14 -0.12 -0.03 0.00 -0.87 0.00 0.00 66.00 65.11 1spg h PRO 116 Cb 0.70 -0.14 -0.00 0.00 0.13 0.00 0.00 31.00 31.68 1spg h PRO 116 CO 0.71 0.66 -0.16 0.78 -0.23 0.00 0.00 178.00 179.76 1spg h GLY 117 N 0.75 0.00 0.63 1.56 0.00 -1.92 -2.86 103.07 101.23 1spg h GLY 117 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.52 1spg h GLY 117 CO -0.02 0.00 -0.86 1.22 0.00 0.00 0.00 176.54 176.88 1spg n ASP 118 N -3.95 0.65 -2.98 0.19 8.00 -0.97 -4.46 116.55 113.03 1spg n ASP 118 Ca -0.02 -0.34 -0.35 0.00 0.71 0.00 0.00 54.79 54.79 1spg n ASP 118 Cb 0.25 0.65 -0.01 0.00 -0.02 0.00 0.00 41.12 41.99 1spg n ASP 118 CO 0.00 0.00 0.00 0.33 -0.39 0.00 0.00 177.20 177.14 1spg n PHE 119 N -1.76 2.29 -0.80 1.24 7.35 -0.77 -4.88 117.46 120.13 1spg n PHE 119 Ca 0.03 -2.32 -0.29 0.00 -0.76 0.00 0.00 57.45 54.11 1spg n PHE 119 Cb 0.39 -1.43 0.20 0.00 0.35 0.00 0.00 39.48 38.99 1spg n PHE 119 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1spg s THR 120 N -2.87 2.21 0.30 -2.13 -4.23 -1.26 -4.50 115.64 103.16 1spg s THR 120 Ca 0.54 0.07 0.06 0.00 -1.18 0.00 0.00 61.69 61.17 1spg s THR 120 Cb 0.32 -2.26 0.29 0.00 1.34 0.00 0.00 72.50 72.19 1spg s THR 120 CO -0.22 -0.09 1.72 -0.65 -0.54 0.00 0.00 174.62 174.83 1spg h PRO 121 N -2.11 0.48 -0.22 3.99 0.11 -1.97 -0.59 132.00 131.68 1spg h PRO 121 Ca -0.53 -0.03 -0.14 0.00 0.11 0.00 0.00 66.00 65.41 1spg h PRO 121 Cb 1.30 -0.11 -0.01 0.00 0.11 0.00 0.00 31.00 32.30 1spg h PRO 121 CO 0.50 0.32 -0.45 0.93 -0.21 0.00 0.00 178.00 179.09 1spg h GLU 122 N 0.50 0.56 -0.13 1.05 3.07 -1.98 -2.63 114.58 115.02 1spg h GLU 122 Ca 0.59 -0.31 -0.03 0.00 -0.50 0.00 0.00 59.36 59.11 1spg h GLU 122 Cb 1.10 0.02 -0.00 0.00 -0.84 0.00 0.00 28.75 29.02 1spg h GLU 122 CO -0.49 0.90 -0.05 0.28 -1.40 0.00 0.00 179.01 178.24 1spg h VAL 123 N 0.45 1.31 -1.00 3.13 2.07 -1.59 -3.01 116.25 117.62 1spg h VAL 123 Ca 0.03 -1.06 0.20 0.00 0.82 0.00 0.00 66.70 66.69 1spg h VAL 123 Cb 0.96 1.75 -0.10 0.00 -1.52 0.00 0.00 31.29 32.38 1spg h VAL 123 CO 0.09 0.31 0.62 -0.74 0.02 0.00 0.00 177.57 177.86 1spg h HIS 124 N -0.08 0.96 0.19 1.57 6.17 -1.12 0.11 115.15 122.95 1spg h HIS 124 Ca 0.03 0.03 -0.01 0.00 0.71 0.00 0.00 60.37 61.13 1spg h HIS 124 Cb 0.50 -0.29 0.00 0.00 2.52 0.00 0.00 27.41 30.15 1spg h HIS 124 CO 0.06 0.20 -0.09 1.25 0.71 0.00 0.00 177.93 180.06 1spg h LEU 125 N 0.67 -0.21 -0.17 0.26 6.46 -1.38 -2.02 115.31 118.92 1spg h LEU 125 Ca 0.57 -0.12 -0.02 0.00 -0.12 0.00 0.00 57.88 58.19 1spg h LEU 125 Cb 1.02 0.06 -0.01 0.00 -0.73 0.00 0.00 40.66 40.99 1spg h LEU 125 CO -0.35 -0.00 0.05 0.28 -0.62 0.00 0.00 178.44 177.79 1spg h SER 126 N -0.42 0.25 0.01 1.25 0.02 -1.03 -0.56 113.55 113.07 1spg h SER 126 Ca -0.03 -0.22 -0.03 0.00 -0.84 0.00 0.00 61.79 60.68 1spg h SER 126 Cb 0.32 -0.07 -0.01 0.00 0.14 0.00 0.00 62.40 62.79 1spg h SER 126 CO 0.04 0.41 -0.06 0.58 -1.14 0.00 0.00 176.83 176.66 1spg h VAL 127 N 0.09 1.11 -0.07 2.27 2.07 -1.13 0.19 116.25 120.79 1spg h VAL 127 Ca 0.05 -0.47 -0.24 0.00 0.82 0.00 0.00 66.70 66.86 1spg h VAL 127 Cb 0.25 1.10 0.01 0.00 -1.52 0.00 0.00 31.29 31.14 1spg h VAL 127 CO -0.00 0.15 -0.91 -0.78 0.02 0.00 0.00 177.57 176.05 1spg h ASP 128 N 0.15 0.89 -0.40 0.57 3.58 -1.08 -2.19 116.42 117.94 1spg h ASP 128 Ca 0.03 -0.65 -0.07 0.00 0.42 0.00 0.00 57.03 56.76 1spg h ASP 128 Cb 0.21 -0.27 -0.02 0.00 1.72 0.00 0.00 39.33 40.97 1spg h ASP 128 CO 0.01 1.45 -0.00 0.11 -2.88 0.00 0.00 179.24 177.93 1spg h LYS 129 N 0.44 0.78 0.05 0.28 1.57 -0.07 -1.41 116.57 118.21 1spg h LYS 129 Ca -0.09 -0.21 -0.00 0.00 -1.87 0.00 0.00 60.65 58.48 1spg h LYS 129 Cb 1.55 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 33.77 1spg h LYS 129 CO 0.18 0.79 -0.02 0.35 -0.57 0.00 0.00 179.45 180.18 1spg h PHE 130 N 0.73 -0.06 -0.68 -1.35 3.57 -0.67 -1.58 116.94 116.91 1spg h PHE 130 Ca 0.14 -0.00 0.03 0.00 3.53 0.00 0.00 57.97 61.67 1spg h PHE 130 Cb 0.45 0.02 -0.04 0.00 2.79 0.00 0.00 35.95 39.17 1spg h PHE 130 CO 0.02 0.31 0.45 -0.07 -2.23 0.00 0.00 178.31 176.79 1spg h LEU 131 N -0.44 0.70 -0.64 0.59 3.38 -1.29 0.31 115.31 117.93 1spg h LEU 131 Ca -0.01 -0.01 -0.10 0.00 0.09 0.00 0.00 57.88 57.85 1spg h LEU 131 Cb 0.40 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 40.96 1spg h LEU 131 CO 0.01 0.49 -0.02 0.00 0.09 0.00 0.00 178.44 179.01 1spg h ALA 132 N 1.60 0.85 -0.34 1.53 0.00 -1.20 -1.79 119.26 119.91 1spg h ALA 132 Ca 0.27 -0.32 -0.13 0.00 0.00 0.00 0.00 54.91 54.73 1spg h ALA 132 Cb 0.05 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.61 1spg h ALA 132 CO -0.07 0.67 -0.33 0.00 0.00 0.00 0.00 179.25 179.51 1spg h LEU 134 N 0.63 -0.17 -1.19 0.00 6.46 -0.13 -1.67 115.31 119.24 1spg h LEU 134 Ca 0.07 0.02 0.09 0.00 -0.12 0.00 0.00 57.88 57.93 1spg h LEU 134 Cb 0.86 0.06 -0.06 0.00 -0.73 0.00 0.00 40.66 40.79 1spg h LEU 134 CO 0.08 -0.11 0.58 0.00 -0.62 0.00 0.00 178.44 178.37 1spg h ALA 135 N 0.76 1.60 -0.86 1.25 0.00 -1.30 -0.84 119.26 119.87 1spg h ALA 135 Ca -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 1spg h ALA 135 Cb 0.14 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 17.67 1spg h ALA 135 CO -0.01 0.23 0.48 -0.07 0.00 0.00 0.00 179.25 179.87 1spg h LEU 136 N 0.92 1.07 -0.50 0.00 -0.00 -1.00 0.61 115.31 116.41 1spg h LEU 136 Ca 0.41 -0.09 -0.15 0.00 -0.00 0.00 0.00 57.88 58.05 1spg h LEU 136 Cb 0.35 -0.27 -0.01 0.00 -0.00 0.00 0.00 40.66 40.73 1spg h LEU 136 CO -0.17 0.85 -0.34 0.00 -0.00 0.00 0.00 178.44 178.78 1spg h ALA 137 N 1.32 0.68 0.00 1.53 0.00 -0.27 -3.02 119.26 119.51 1spg h ALA 137 Ca 0.30 -0.43 -0.06 0.00 0.00 0.00 0.00 54.91 54.73 1spg h ALA 137 Cb 0.02 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 1spg h ALA 137 CO -0.05 0.67 -0.26 -0.07 0.00 0.00 0.00 179.25 179.54 1spg h LEU 138 N 0.72 0.00 -0.56 0.00 4.07 -0.85 -2.80 115.31 115.89 1spg h LEU 138 Ca 0.07 0.00 0.00 0.00 0.08 0.00 0.00 57.88 58.03 1spg h LEU 138 Cb 0.91 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.65 1spg h LEU 138 CO 0.08 0.26 0.00 -1.20 -1.08 0.00 0.00 178.44 176.51 1spg n SER 139 N -3.33 0.85 -0.35 -0.43 7.64 0.17 -4.25 113.62 113.93 1spg n SER 139 Ca 0.01 -1.42 0.03 0.00 1.01 0.00 0.00 58.87 58.50 1spg n SER 139 Cb 0.50 -0.03 0.20 0.00 -1.01 0.00 0.00 64.21 63.87 1spg n SER 139 CO 0.00 0.00 0.00 -0.08 -3.01 0.00 0.00 175.04 171.95 1spg h GLU 140 N 1.23 1.10 -0.62 1.43 4.57 -1.44 -2.98 114.58 117.87 1spg h GLU 140 Ca 0.00 -0.07 0.00 0.00 -1.18 0.00 0.00 59.36 58.11 1spg h GLU 140 Cb 0.27 -0.25 0.00 0.00 -0.16 0.00 0.00 28.75 28.61 1spg h GLU 140 CO 0.00 0.73 0.00 1.63 -1.18 0.00 0.00 179.01 180.19 1spg n LYS 141 N -4.49 2.86 0.09 1.92 4.76 -1.26 -4.39 118.16 117.65 1spg n LYS 141 Ca 0.15 -1.86 -0.13 0.00 -2.87 0.00 0.00 58.31 53.60 1spg n LYS 141 Cb 0.18 -1.71 -0.08 0.00 -1.84 0.00 0.00 35.03 31.58 1spg n LYS 141 CO 0.00 0.00 0.00 1.88 -1.37 0.00 0.00 177.40 177.91 1spg h TYR 142 N 2.63 -0.24 0.00 2.13 0.05 -1.75 -3.38 116.97 116.41 1spg h TYR 142 Ca 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 58.73 58.77 1spg h TYR 142 Cb 1.08 0.08 0.00 0.00 1.01 0.00 0.00 36.73 38.90 1spg h TYR 142 CO 0.53 0.13 0.00 2.89 -1.05 0.00 0.00 178.16 180.66