#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a6g s LEU 2 N 0.00 4.33 0.87 7.52 1.02 -1.26 -5.04 118.68 126.11 1a6g s LEU 2 Ca 0.00 2.13 -0.12 0.00 0.02 0.00 0.00 54.13 56.17 1a6g s LEU 2 Cb 0.00 -3.94 0.11 0.00 0.02 0.00 0.00 46.19 42.38 1a6g s LEU 2 CO 0.00 -0.33 1.11 -0.94 0.02 0.00 0.00 176.35 176.21 1a6g s SER 3 N -1.27 3.86 0.27 2.29 1.04 -1.26 -4.87 113.70 113.76 1a6g s SER 3 Ca 0.52 1.23 -0.04 0.00 0.48 0.00 0.00 55.95 58.13 1a6g s SER 3 Cb -0.26 -1.90 0.33 0.00 0.10 0.00 0.00 66.02 64.29 1a6g s SER 3 CO 0.33 -2.36 1.91 -0.08 0.98 0.00 0.00 173.24 174.03 1a6g h GLU 4 N -1.36 1.16 -0.84 4.02 4.57 -1.99 -0.99 114.58 119.16 1a6g h GLU 4 Ca -0.49 -0.11 -0.02 0.00 -1.18 0.00 0.00 59.36 57.56 1a6g h GLU 4 Cb 1.29 -0.24 -0.04 0.00 -0.16 0.00 0.00 28.75 29.60 1a6g h GLU 4 CO 0.59 0.82 0.45 0.78 -1.18 0.00 0.00 179.01 180.47 1a6g h GLY 5 N 1.20 1.26 0.89 1.92 0.00 -1.99 -0.63 103.07 105.71 1a6g h GLY 5 Ca 0.31 -0.58 -0.03 0.00 0.00 0.00 0.00 47.33 47.03 1a6g h GLY 5 CO -0.06 0.55 0.06 0.83 0.00 0.00 0.00 176.54 177.93 1a6g h GLU 6 N 1.17 0.50 -0.85 4.80 5.08 -1.78 -2.39 114.58 121.10 1a6g h GLU 6 Ca 0.29 -0.13 0.02 0.00 -1.00 0.00 0.00 59.36 58.55 1a6g h GLU 6 Cb 0.05 -0.06 -0.05 0.00 0.50 0.00 0.00 28.75 29.19 1a6g h GLU 6 CO -0.05 0.58 0.56 -1.49 -1.00 0.00 0.00 179.01 177.62 1a6g h TRP 7 N 0.33 1.05 -0.58 4.33 -0.00 -0.85 -1.55 115.95 118.67 1a6g h TRP 7 Ca 0.09 0.03 0.00 0.00 -0.00 0.00 0.00 58.89 59.01 1a6g h TRP 7 Cb 0.32 -0.35 -0.03 0.00 -0.00 0.00 0.00 29.16 29.10 1a6g h TRP 7 CO 0.02 0.63 0.38 0.37 -0.00 0.00 0.00 178.44 179.84 1a6g h GLN 8 N 1.11 0.77 -0.63 0.49 4.15 -0.87 0.09 115.11 120.22 1a6g h GLN 8 Ca 0.33 -0.05 -0.02 0.00 0.77 0.00 0.00 58.65 59.67 1a6g h GLN 8 Cb -0.05 -0.17 -0.03 0.00 0.21 0.00 0.00 27.48 27.44 1a6g h GLN 8 CO -0.09 0.52 0.31 -0.07 -1.93 0.00 0.00 178.83 177.57 1a6g h LEU 9 N 0.79 0.81 0.12 -2.39 3.38 -0.89 -0.15 115.31 116.98 1a6g h LEU 9 Ca 0.21 -0.13 -0.01 0.00 0.09 0.00 0.00 57.88 58.05 1a6g h LEU 9 Cb -0.07 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 40.47 1a6g h LEU 9 CO -0.04 0.71 -0.06 0.58 0.09 0.00 0.00 178.44 179.72 1a6g h VAL 10 N 0.86 0.93 0.00 1.22 2.07 -0.86 -2.92 116.25 117.55 1a6g h VAL 10 Ca 0.22 -0.17 -0.05 0.00 0.82 0.00 0.00 66.70 67.51 1a6g h VAL 10 Cb 0.11 1.04 -0.01 0.00 -1.52 0.00 0.00 31.29 30.91 1a6g h VAL 10 CO -0.03 0.04 -0.25 -0.07 0.02 0.00 0.00 177.57 177.28 1a6g h LEU 11 N -0.24 0.00 -0.22 2.57 3.38 -0.89 -1.15 115.31 118.76 1a6g h LEU 11 Ca -0.02 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 57.91 1a6g h LEU 11 Cb 0.19 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.93 1a6g h LEU 11 CO 0.03 0.25 -0.02 -0.74 0.09 0.00 0.00 178.44 178.05 1a6g h HIS 12 N 0.00 0.44 -0.26 1.13 2.76 -0.97 -1.02 115.15 117.24 1a6g h HIS 12 Ca -0.00 -0.08 -0.16 0.00 -2.20 0.00 0.00 60.37 57.93 1a6g h HIS 12 Cb 0.96 -0.11 -0.01 0.00 1.55 0.00 0.00 27.41 29.80 1a6g h HIS 12 CO 0.00 0.60 -0.47 -0.24 -1.30 0.00 0.00 177.93 176.52 1a6g h VAL 13 N 0.15 1.30 -0.36 5.26 3.04 -1.43 -3.06 116.25 121.15 1a6g h VAL 13 Ca 0.06 -1.67 -0.02 0.00 -1.01 0.00 0.00 66.70 64.06 1a6g h VAL 13 Cb 0.44 1.61 -0.02 0.00 -2.01 0.00 0.00 31.29 31.31 1a6g h VAL 13 CO 0.01 0.53 0.13 -0.25 -1.01 0.00 0.00 177.57 176.99 1a6g h TRP 14 N 0.54 0.51 -0.04 3.17 2.91 -1.08 -0.94 115.95 121.02 1a6g h TRP 14 Ca 0.03 -0.02 -0.03 0.00 1.13 0.00 0.00 58.89 60.00 1a6g h TRP 14 Cb 1.02 -0.16 -0.01 0.00 -0.51 0.00 0.00 29.16 29.50 1a6g h TRP 14 CO 0.05 0.42 -0.11 0.00 -1.03 0.00 0.00 178.44 177.77 1a6g h ALA 15 N 1.63 1.74 -0.48 2.65 0.00 -1.08 -1.11 119.26 122.62 1a6g h ALA 15 Ca 0.13 -0.13 -0.13 0.00 0.00 0.00 0.00 54.91 54.78 1a6g h ALA 15 Cb 0.13 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 1a6g h ALA 15 CO -0.01 0.19 -0.21 0.87 0.00 0.00 0.00 179.25 180.09 1a6g h LYS 16 N 0.06 0.97 -0.61 0.00 1.79 -1.20 -3.17 116.57 114.41 1a6g h LYS 16 Ca 0.01 -0.41 0.01 0.00 -2.18 0.00 0.00 60.65 58.08 1a6g h LYS 16 Cb 0.23 -0.04 -0.03 0.00 -1.58 0.00 0.00 32.23 30.82 1a6g h LYS 16 CO 0.01 1.08 0.40 0.28 -1.08 0.00 0.00 179.45 180.15 1a6g h VAL 17 N 0.84 1.14 0.00 0.50 2.07 -0.71 -2.24 116.25 117.85 1a6g h VAL 17 Ca 0.11 -0.28 0.00 0.00 0.82 0.00 0.00 66.70 67.35 1a6g h VAL 17 Cb 0.78 0.25 0.00 0.00 -1.52 0.00 0.00 31.29 30.81 1a6g h VAL 17 CO 0.07 0.15 0.00 -0.62 0.02 0.00 0.00 177.57 177.18 1a6g n GLU 18 N -4.68 0.02 0.10 1.57 1.02 -0.56 -1.42 120.64 116.69 1a6g n GLU 18 Ca 0.05 0.36 0.12 0.00 -0.02 0.00 0.00 57.16 57.67 1a6g n GLU 18 Cb 0.03 -1.54 0.45 0.00 -0.02 0.00 0.00 31.44 30.36 1a6g n GLU 18 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1a6g n ALA 19 N -1.53 1.92 -2.87 0.62 0.00 -0.84 -4.12 120.51 113.69 1a6g n ALA 19 Ca 0.02 0.02 -0.12 0.00 0.00 0.00 0.00 53.44 53.36 1a6g n ALA 19 Cb 0.11 -1.41 0.04 0.00 0.00 0.00 0.00 19.45 18.19 1a6g n ALA 19 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1a6g n ASP 20 N -2.11 -1.69 -0.00 0.00 2.03 -0.50 -5.00 116.55 109.27 1a6g n ASP 20 Ca 0.04 -3.36 -0.09 0.00 0.52 0.00 0.00 54.79 51.90 1a6g n ASP 20 Cb 0.30 1.18 -0.03 0.00 -0.72 0.00 0.00 41.12 41.85 1a6g n ASP 20 CO 0.00 0.00 0.00 0.58 -1.92 0.00 0.00 177.20 175.86 1a6g h VAL 21 N 2.55 0.69 -0.48 5.18 2.07 -1.66 -2.39 116.25 122.20 1a6g h VAL 21 Ca -0.06 0.00 -0.08 0.00 0.82 0.00 0.00 66.70 67.38 1a6g h VAL 21 Cb 1.03 0.69 -0.02 0.00 -1.52 0.00 0.00 31.29 31.47 1a6g h VAL 21 CO 0.29 0.00 -0.02 0.00 0.02 0.00 0.00 177.57 177.86 1a6g h ALA 22 N 0.96 1.06 -0.60 1.67 0.00 -1.90 -0.41 119.26 120.04 1a6g h ALA 22 Ca 0.08 -0.28 -0.08 0.00 0.00 0.00 0.00 54.91 54.63 1a6g h ALA 22 Cb 0.25 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 1a6g h ALA 22 CO -0.20 0.59 0.05 0.78 0.00 0.00 0.00 179.25 180.47 1a6g h GLY 23 N 0.98 1.10 1.05 0.00 0.00 -1.91 -1.40 103.07 102.90 1a6g h GLY 23 Ca 0.14 -0.77 -0.07 0.00 0.00 0.00 0.00 47.33 46.64 1a6g h GLY 23 CO 0.02 0.71 0.18 0.45 0.00 0.00 0.00 176.54 177.91 1a6g h HIS 24 N 0.92 1.16 -0.76 5.60 3.86 -1.13 -2.05 115.15 122.75 1a6g h HIS 24 Ca 0.18 -0.13 -0.05 0.00 -1.16 0.00 0.00 60.37 59.21 1a6g h HIS 24 Cb 0.49 -0.33 -0.03 0.00 1.06 0.00 0.00 27.41 28.60 1a6g h HIS 24 CO 0.04 0.94 0.29 0.78 0.86 0.00 0.00 177.93 180.84 1a6g h GLY 25 N 1.05 1.22 0.90 2.45 0.00 -0.60 -0.10 103.07 107.99 1a6g h GLY 25 Ca 0.22 -0.66 -0.00 0.00 0.00 0.00 0.00 47.33 46.89 1a6g h GLY 25 CO 0.00 0.62 0.00 -1.61 0.00 0.00 0.00 176.54 175.56 1a6g h GLN 26 N 1.10 0.01 -0.85 4.80 4.15 -1.21 -1.07 115.11 122.04 1a6g h GLN 26 Ca 0.25 -0.00 -0.03 0.00 0.77 0.00 0.00 58.65 59.65 1a6g h GLN 26 Cb 0.22 -0.00 -0.04 0.00 0.21 0.00 0.00 27.48 27.87 1a6g h GLN 26 CO -0.02 0.10 0.43 -0.44 -1.93 0.00 0.00 178.83 176.97 1a6g h ASP 27 N -0.09 1.09 -0.15 -0.69 3.32 -1.02 -0.36 116.42 118.52 1a6g h ASP 27 Ca 0.00 -0.12 -0.06 0.00 0.02 0.00 0.00 57.03 56.87 1a6g h ASP 27 Cb 0.10 -0.28 -0.00 0.00 0.22 0.00 0.00 39.33 39.36 1a6g h ASP 27 CO -0.00 0.91 -0.14 0.40 -1.72 0.00 0.00 179.24 178.68 1a6g h ILE 28 N 1.20 1.34 -0.65 0.35 2.04 -0.80 -1.04 117.51 119.94 1a6g h ILE 28 Ca 0.29 -1.29 -0.08 0.00 1.00 0.00 0.00 64.86 64.78 1a6g h ILE 28 Cb 0.09 1.85 -0.03 0.00 -0.74 0.00 0.00 36.82 37.99 1a6g h ILE 28 CO -0.04 0.38 0.09 -0.07 0.00 0.00 0.00 178.15 178.51 1a6g h LEU 29 N 0.00 1.04 -0.61 1.44 3.38 -1.04 -1.02 115.31 118.50 1a6g h LEU 29 Ca 0.03 -0.25 -0.01 0.00 0.09 0.00 0.00 57.88 57.73 1a6g h LEU 29 Cb 0.67 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 41.12 1a6g h LEU 29 CO 0.04 1.04 0.34 0.40 0.09 0.00 0.00 178.44 180.34 1a6g h ILE 30 N 1.01 1.19 -0.63 1.22 2.04 -1.02 0.04 117.51 121.37 1a6g h ILE 30 Ca 0.20 -0.48 -0.03 0.00 1.00 0.00 0.00 64.86 65.55 1a6g h ILE 30 Cb 0.45 0.40 -0.03 0.00 -0.74 0.00 0.00 36.82 36.90 1a6g h ILE 30 CO 0.01 0.21 0.29 -0.09 0.00 0.00 0.00 178.15 178.57 1a6g h ARG 31 N 0.83 0.91 -0.14 2.37 2.43 -0.94 -0.30 114.38 119.54 1a6g h ARG 31 Ca 0.22 -0.14 0.03 0.00 -0.81 0.00 0.00 59.98 59.28 1a6g h ARG 31 Cb 0.03 -0.16 -0.03 0.00 -0.42 0.00 0.00 29.97 29.39 1a6g h ARG 31 CO -0.04 0.74 -0.07 1.25 -1.51 0.00 0.00 179.97 180.34 1a6g h LEU 32 N 0.87 -0.25 -0.80 3.80 5.85 -0.85 -0.08 115.31 123.85 1a6g h LEU 32 Ca 0.21 0.06 -0.08 0.00 0.84 0.00 0.00 57.88 58.91 1a6g h LEU 32 Cb 0.14 0.14 -0.02 0.00 0.37 0.00 0.00 40.66 41.29 1a6g h LEU 32 CO -0.02 -0.10 -0.01 -0.26 -0.34 0.00 0.00 178.44 177.70 1a6g h PHE 33 N -0.07 0.96 -0.17 1.25 0.04 -0.64 -0.09 116.94 118.21 1a6g h PHE 33 Ca 0.08 -0.15 -0.13 0.00 2.80 0.00 0.00 57.97 60.57 1a6g h PHE 33 Cb 0.18 -0.26 0.00 0.00 2.20 0.00 0.00 35.95 38.08 1a6g h PHE 33 CO -0.21 0.87 -0.41 0.87 -0.60 0.00 0.00 178.31 178.83 1a6g h LYS 34 N 0.82 0.59 0.00 1.51 1.57 -0.91 -3.06 116.57 117.08 1a6g h LYS 34 Ca 0.15 -0.40 -0.14 0.00 -1.87 0.00 0.00 60.65 58.40 1a6g h LYS 34 Cb 0.51 0.06 -0.02 0.00 0.08 0.00 0.00 32.23 32.85 1a6g h LYS 34 CO 0.03 1.01 -0.65 0.77 -0.57 0.00 0.00 179.45 180.04 1a6g h SER 35 N 0.24 0.00 -2.22 0.86 0.02 -0.92 -3.39 113.55 108.14 1a6g h SER 35 Ca -0.00 0.00 -0.57 0.00 -0.84 0.00 0.00 61.79 60.38 1a6g h SER 35 Cb 1.02 0.00 -0.37 0.00 0.14 0.00 0.00 62.40 63.18 1a6g h SER 35 CO 0.09 0.65 -0.99 1.41 -1.14 0.00 0.00 176.83 176.85 1a6g n HIS 36 N -3.52 -0.91 0.32 3.45 8.25 -0.06 -5.01 115.22 117.74 1a6g n HIS 36 Ca -0.00 -3.30 0.19 0.00 -0.26 0.00 0.00 57.72 54.36 1a6g n HIS 36 Cb 0.70 0.17 1.08 0.00 1.12 0.00 0.00 29.99 33.06 1a6g n HIS 36 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 1a6g h PRO 37 N 5.23 0.00 -0.02 -0.41 0.11 -1.74 -0.41 132.00 134.76 1a6g h PRO 37 Ca 0.22 0.00 0.01 0.00 0.11 0.00 0.00 66.00 66.33 1a6g h PRO 37 Cb 0.91 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.02 1a6g h PRO 37 CO 0.38 0.00 0.03 1.05 -0.21 0.00 0.00 178.00 179.25 1a6g h GLU 38 N 0.00 0.00 -0.39 1.05 9.09 -1.93 -2.31 114.58 120.10 1a6g h GLU 38 Ca -0.00 0.00 -0.13 0.00 0.05 0.00 0.00 59.36 59.28 1a6g h GLU 38 Cb 0.02 0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 27.11 1a6g h GLU 38 CO 0.00 0.00 -0.28 1.79 0.05 0.00 0.00 179.01 180.57 1a6g h THR 39 N 0.00 1.28 -0.43 -1.06 1.35 -1.39 -2.91 112.91 109.75 1a6g h THR 39 Ca 0.01 -1.43 -0.03 0.00 -0.55 0.00 0.00 66.41 64.41 1a6g h THR 39 Cb 0.07 1.27 -0.02 0.00 -1.73 0.00 0.00 68.15 67.74 1a6g h THR 39 CO -0.00 0.48 0.14 0.25 -0.25 0.00 0.00 175.52 176.14 1a6g h LEU 40 N 0.70 0.56 -2.13 3.87 5.85 -1.56 -2.08 115.31 120.52 1a6g h LEU 40 Ca 0.08 -0.07 -0.00 0.00 0.84 0.00 0.00 57.88 58.73 1a6g h LEU 40 Cb 0.82 -0.15 -0.00 0.00 0.37 0.00 0.00 40.66 41.71 1a6g h LEU 40 CO 0.07 0.54 -0.02 -0.08 -0.34 0.00 0.00 178.44 178.61 1a6g h GLU 41 N 0.61 0.00 0.00 1.25 4.57 -1.50 -1.16 114.58 118.34 1a6g h GLU 41 Ca 0.15 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.33 1a6g h GLU 41 Cb 0.17 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.76 1a6g h GLU 41 CO -0.01 0.02 0.00 1.63 -1.18 0.00 0.00 179.01 179.47 1a6g n LYS 42 N -3.15 0.12 -3.49 1.92 4.76 -0.78 -4.53 118.16 113.00 1a6g n LYS 42 Ca -0.01 0.28 -0.42 0.00 -2.87 0.00 0.00 58.31 55.29 1a6g n LYS 42 Cb 0.20 -1.69 -0.07 0.00 -1.84 0.00 0.00 35.03 31.63 1a6g n LYS 42 CO 0.00 0.00 0.00 -0.06 -1.37 0.00 0.00 177.40 175.97 1a6g s PHE 43 N -3.14 3.44 0.36 2.13 0.40 -0.44 -4.96 117.98 115.77 1a6g s PHE 43 Ca 0.07 -1.86 0.11 0.00 -0.60 0.00 0.00 56.93 54.66 1a6g s PHE 43 Cb 0.11 -3.58 0.90 0.00 0.51 0.00 0.00 43.02 40.96 1a6g s PHE 43 CO 0.40 -0.98 1.82 -0.44 0.70 0.00 0.00 175.22 176.72 1a6g h ASP 44 N 8.29 0.61 1.20 1.36 3.32 -1.83 -0.81 116.42 128.56 1a6g h ASP 44 Ca -0.16 0.06 -0.02 0.00 0.02 0.00 0.00 57.03 56.94 1a6g h ASP 44 Cb 1.06 -0.05 -0.00 0.00 0.22 0.00 0.00 39.33 40.56 1a6g h ASP 44 CO 0.87 0.24 -0.08 0.08 -1.72 0.00 0.00 179.24 178.63 1a6g h ARG 45 N 0.60 0.00 0.00 3.56 0.11 -1.94 -3.30 114.38 113.42 1a6g h ARG 45 Ca 0.52 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.60 1a6g h ARG 45 Cb 1.00 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.08 1a6g h ARG 45 CO -0.27 0.08 -0.86 1.19 0.10 0.00 0.00 179.97 180.21 1a6g n PHE 46 N -3.18 0.00 1.06 4.08 3.72 -0.44 -4.55 117.46 118.15 1a6g n PHE 46 Ca 0.01 0.00 0.10 0.00 -0.05 0.00 0.00 57.45 57.51 1a6g n PHE 46 Cb 0.40 -0.08 0.55 0.00 -0.94 0.00 0.00 39.48 39.40 1a6g n PHE 46 CO 0.00 0.00 0.00 0.36 -0.05 0.00 0.00 176.76 177.07 1a6g n LYS 47 N -1.48 0.39 0.11 -1.08 2.85 -0.44 -1.15 118.16 117.36 1a6g n LYS 47 Ca 0.01 0.07 0.12 0.00 -1.05 0.00 0.00 58.31 57.46 1a6g n LYS 47 Cb 0.23 -1.50 0.46 0.00 -0.65 0.00 0.00 35.03 33.57 1a6g n LYS 47 CO 0.00 0.00 0.00 -2.39 -0.05 0.00 0.00 177.40 174.96 1a6g n HIS 48 N -1.21 0.81 -2.50 5.58 1.44 -1.26 -4.73 115.22 113.34 1a6g n HIS 48 Ca 0.11 0.29 -0.43 0.00 -2.01 0.00 0.00 57.72 55.68 1a6g n HIS 48 Cb 0.14 -0.96 -0.02 0.00 0.12 0.00 0.00 29.99 29.26 1a6g n HIS 48 CO 0.00 0.00 0.00 -0.51 -2.81 0.00 0.00 176.34 173.02 1a6g s LEU 49 N -4.42 4.19 -0.00 2.39 1.43 -0.30 -4.91 118.68 117.06 1a6g s LEU 49 Ca 0.07 1.64 0.06 0.00 -1.03 0.00 0.00 54.13 54.86 1a6g s LEU 49 Cb 0.11 -3.54 -0.08 0.00 0.03 0.00 0.00 46.19 42.70 1a6g s LEU 49 CO 0.46 -0.68 0.16 0.29 0.23 0.00 0.00 176.35 176.81 1a6g n LYS 50 N 6.12 2.01 -4.24 1.70 4.76 -1.26 -4.99 118.16 122.27 1a6g n LYS 50 Ca 0.12 -0.03 -0.16 0.00 -2.87 0.00 0.00 58.31 55.38 1a6g n LYS 50 Cb 0.46 -1.00 -0.11 0.00 -1.84 0.00 0.00 35.03 32.54 1a6g n LYS 50 CO 0.00 0.00 0.00 0.95 -1.37 0.00 0.00 177.40 176.98 1a6g s THR 51 N -2.07 1.21 0.24 -0.18 -4.23 -1.26 -5.05 115.64 104.29 1a6g s THR 51 Ca -0.01 -1.87 -0.07 0.00 -1.18 0.00 0.00 61.69 58.56 1a6g s THR 51 Cb 0.04 -1.66 0.23 0.00 1.34 0.00 0.00 72.50 72.46 1a6g s THR 51 CO 0.23 -0.60 1.90 -0.08 -0.54 0.00 0.00 174.62 175.54 1a6g h GLU 52 N 3.16 1.27 -0.85 3.99 4.81 -1.99 -1.45 114.58 123.52 1a6g h GLU 52 Ca -0.38 -0.10 -0.02 0.00 -0.13 0.00 0.00 59.36 58.73 1a6g h GLU 52 Cb 1.19 -0.28 -0.04 0.00 0.63 0.00 0.00 28.75 30.26 1a6g h GLU 52 CO 0.57 0.87 0.45 0.00 -0.73 0.00 0.00 179.01 180.17 1a6g h ALA 53 N 1.33 1.18 -0.64 2.92 0.00 -1.98 0.26 119.26 122.32 1a6g h ALA 53 Ca 0.34 -0.14 -0.07 0.00 0.00 0.00 0.00 54.91 55.05 1a6g h ALA 53 Cb -0.10 -0.34 -0.03 0.00 0.00 0.00 0.00 17.79 17.33 1a6g h ALA 53 CO -0.07 0.65 0.14 0.93 0.00 0.00 0.00 179.25 180.90 1a6g h GLU 54 N 1.20 1.03 -0.43 0.00 5.08 -1.85 -1.71 114.58 117.91 1a6g h GLU 54 Ca 0.30 -0.25 0.00 0.00 -1.00 0.00 0.00 59.36 58.41 1a6g h GLU 54 Cb 0.06 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 29.15 1a6g h GLU 54 CO -0.04 0.94 0.28 0.52 -1.00 0.00 0.00 179.01 179.71 1a6g h MET 55 N 0.95 0.56 0.00 2.33 2.86 -0.71 -2.54 114.93 118.38 1a6g h MET 55 Ca 0.20 -0.03 -0.04 0.00 -2.06 0.00 0.00 59.70 57.76 1a6g h MET 55 Cb 0.38 -0.13 -0.01 0.00 0.06 0.00 0.00 31.60 31.90 1a6g h MET 55 CO 0.00 0.37 -0.20 0.87 1.06 0.00 0.00 176.91 179.02 1a6g h LYS 56 N 0.58 0.00 -0.00 1.72 1.57 -0.68 -2.60 116.57 117.15 1a6g h LYS 56 Ca 0.16 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.94 1a6g h LYS 56 Cb -0.07 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.24 1a6g h LYS 56 CO -0.04 0.20 -0.23 0.00 -0.57 0.00 0.00 179.45 178.81 1a6g n ALA 57 N -2.42 2.97 -2.58 3.86 0.00 -0.67 -4.85 120.51 116.83 1a6g n ALA 57 Ca -0.02 -0.28 -0.43 0.00 0.00 0.00 0.00 53.44 52.71 1a6g n ALA 57 Cb 0.27 -1.26 -0.05 0.00 0.00 0.00 0.00 19.45 18.42 1a6g n ALA 57 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1a6g s SER 58 N -2.73 6.55 0.27 0.00 0.15 -0.98 -4.91 113.70 112.04 1a6g s SER 58 Ca 0.20 0.29 0.02 0.00 0.70 0.00 0.00 55.95 57.16 1a6g s SER 58 Cb 0.19 -2.42 0.39 0.00 -1.71 0.00 0.00 66.02 62.46 1a6g s SER 58 CO 0.56 -0.86 1.71 -0.08 1.20 0.00 0.00 173.24 175.76 1a6g h GLU 59 N 8.69 0.48 -0.86 5.44 4.57 -1.88 -2.39 114.58 128.63 1a6g h GLU 59 Ca -0.24 -0.19 -0.03 0.00 -1.18 0.00 0.00 59.36 57.72 1a6g h GLU 59 Cb 1.08 -0.03 -0.04 0.00 -0.16 0.00 0.00 28.75 29.61 1a6g h GLU 59 CO 0.96 0.71 0.43 0.22 -1.18 0.00 0.00 179.01 180.15 1a6g h ASP 60 N 0.42 1.12 -0.50 1.04 3.58 -1.97 0.06 116.42 120.17 1a6g h ASP 60 Ca 0.06 -0.13 -0.04 0.00 0.42 0.00 0.00 57.03 57.34 1a6g h ASP 60 Cb 0.70 -0.29 -0.02 0.00 1.72 0.00 0.00 39.33 41.44 1a6g h ASP 60 CO 0.05 0.93 0.16 0.25 -2.88 0.00 0.00 179.24 177.76 1a6g h LEU 61 N 1.23 0.73 -0.71 2.28 6.46 -1.84 -1.48 115.31 121.96 1a6g h LEU 61 Ca 0.30 -0.20 -0.01 0.00 -0.12 0.00 0.00 57.88 57.85 1a6g h LEU 61 Cb 0.10 -0.19 -0.03 0.00 -0.73 0.00 0.00 40.66 39.81 1a6g h LEU 61 CO -0.04 0.73 0.42 0.50 -0.62 0.00 0.00 178.44 179.44 1a6g h LYS 62 N 0.68 0.98 -0.67 1.25 3.64 -0.90 -0.26 116.57 121.29 1a6g h LYS 62 Ca 0.16 -0.10 -0.00 0.00 -1.27 0.00 0.00 60.65 59.44 1a6g h LYS 62 Cb 0.26 -0.20 -0.03 0.00 -0.41 0.00 0.00 32.23 31.85 1a6g h LYS 62 CO -0.01 0.70 0.40 -0.22 -2.27 0.00 0.00 179.45 178.06 1a6g h LYS 63 N 0.98 0.91 -0.10 1.90 3.64 -0.73 -2.22 116.57 120.94 1a6g h LYS 63 Ca 0.26 -0.08 -0.11 0.00 -1.27 0.00 0.00 60.65 59.44 1a6g h LYS 63 Cb -0.01 -0.19 -0.01 0.00 -0.41 0.00 0.00 32.23 31.60 1a6g h LYS 63 CO -0.05 0.65 -0.45 0.45 -2.27 0.00 0.00 179.45 177.79 1a6g h HIS 64 N 0.91 0.28 -0.91 1.91 3.86 -0.70 -1.94 115.15 118.55 1a6g h HIS 64 Ca 0.24 -0.08 0.01 0.00 -1.16 0.00 0.00 60.37 59.38 1a6g h HIS 64 Cb -0.03 -0.06 -0.05 0.00 1.06 0.00 0.00 27.41 28.34 1a6g h HIS 64 CO -0.02 0.64 0.60 0.78 0.86 0.00 0.00 177.93 180.80 1a6g h GLY 65 N 1.27 1.29 0.98 2.45 0.00 -0.64 -0.35 103.07 108.06 1a6g h GLY 65 Ca 0.01 -0.48 -0.03 0.00 0.00 0.00 0.00 47.33 46.83 1a6g h GLY 65 CO 0.07 0.48 0.22 -2.08 0.00 0.00 0.00 176.54 175.22 1a6g h VAL 66 N 1.24 1.21 -0.31 4.60 2.07 -0.91 -1.52 116.25 122.63 1a6g h VAL 66 Ca 0.33 -0.65 0.04 0.00 0.82 0.00 0.00 66.70 67.24 1a6g h VAL 66 Cb -0.14 0.67 -0.04 0.00 -1.52 0.00 0.00 31.29 30.27 1a6g h VAL 66 CO -0.07 0.25 0.09 0.74 0.02 0.00 0.00 177.57 178.60 1a6g h THR 67 N 0.70 0.89 0.03 2.57 2.02 -0.59 -0.04 112.91 118.50 1a6g h THR 67 Ca 0.17 -0.08 -0.00 0.00 0.77 0.00 0.00 66.41 67.28 1a6g h THR 67 Cb 0.18 0.65 0.00 0.00 -1.74 0.00 0.00 68.15 67.25 1a6g h THR 67 CO -0.02 0.04 -0.02 0.58 0.37 0.00 0.00 175.52 176.48 1a6g h VAL 68 N 0.22 1.06 0.00 3.16 2.07 -0.93 -2.28 116.25 119.55 1a6g h VAL 68 Ca 0.14 -0.28 -0.14 0.00 0.82 0.00 0.00 66.70 67.25 1a6g h VAL 68 Cb 0.13 1.24 -0.02 0.00 -1.52 0.00 0.00 31.29 31.12 1a6g h VAL 68 CO -0.16 0.07 -0.65 -0.07 0.02 0.00 0.00 177.57 176.79 1a6g h LEU 69 N -0.17 0.00 -0.39 2.57 3.38 -1.12 -1.07 115.31 118.51 1a6g h LEU 69 Ca -0.00 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.95 1a6g h LEU 69 Cb 0.15 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.88 1a6g h LEU 69 CO 0.01 0.65 0.18 0.74 0.09 0.00 0.00 178.44 180.11 1a6g h THR 70 N 0.00 1.18 -0.46 0.22 2.02 -0.95 -0.13 112.91 114.79 1a6g h THR 70 Ca -0.01 -0.51 -0.03 0.00 0.77 0.00 0.00 66.41 66.64 1a6g h THR 70 Cb 1.17 0.79 -0.02 0.00 -1.74 0.00 0.00 68.15 68.35 1a6g h THR 70 CO 0.08 0.19 0.18 0.00 0.37 0.00 0.00 175.52 176.35 1a6g h ALA 71 N 1.03 0.59 -0.58 6.16 0.00 -1.11 -2.16 119.26 123.20 1a6g h ALA 71 Ca 0.13 -0.15 -0.05 0.00 0.00 0.00 0.00 54.91 54.84 1a6g h ALA 71 Cb 0.13 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 1a6g h ALA 71 CO -0.02 0.20 0.15 1.25 0.00 0.00 0.00 179.25 180.84 1a6g h LEU 72 N 0.60 0.86 -0.66 0.00 5.85 -1.02 -2.23 115.31 118.71 1a6g h LEU 72 Ca 0.15 -0.22 0.02 0.00 0.84 0.00 0.00 57.88 58.67 1a6g h LEU 72 Cb 0.19 -0.23 -0.04 0.00 0.37 0.00 0.00 40.66 40.96 1a6g h LEU 72 CO -0.01 0.86 0.42 1.23 -0.34 0.00 0.00 178.44 180.60 1a6g h GLY 73 N 0.82 0.95 1.17 3.75 0.00 -0.91 0.85 103.07 109.70 1a6g h GLY 73 Ca 0.18 -0.32 -0.02 0.00 0.00 0.00 0.00 47.33 47.17 1a6g h GLY 73 CO -0.00 0.28 0.38 0.00 0.00 0.00 0.00 176.54 177.21 1a6g h ALA 74 N 1.27 1.23 0.08 3.60 0.00 -1.10 -1.22 119.26 123.13 1a6g h ALA 74 Ca 0.26 -0.14 -0.00 0.00 0.00 0.00 0.00 54.91 55.03 1a6g h ALA 74 Cb -0.01 -0.31 0.00 0.00 0.00 0.00 0.00 17.79 17.47 1a6g h ALA 74 CO -0.09 0.60 -0.04 0.82 0.00 0.00 0.00 179.25 180.54 1a6g h ILE 75 N 1.08 1.08 -0.56 0.00 2.04 -0.80 -3.18 117.51 117.16 1a6g h ILE 75 Ca 0.27 -0.55 -0.01 0.00 1.00 0.00 0.00 64.86 65.57 1a6g h ILE 75 Cb 0.08 1.43 -0.03 0.00 -0.74 0.00 0.00 36.82 37.57 1a6g h ILE 75 CO -0.04 0.14 0.30 -0.07 0.00 0.00 0.00 178.15 178.48 1a6g h LEU 76 N -0.35 0.69 -0.32 1.44 3.38 -0.52 -1.82 115.31 117.80 1a6g h LEU 76 Ca -0.01 -0.05 0.00 0.00 0.09 0.00 0.00 57.88 57.91 1a6g h LEU 76 Cb 0.30 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 40.88 1a6g h LEU 76 CO 0.02 0.56 0.00 0.29 0.09 0.00 0.00 178.44 179.40 1a6g n LYS 77 N -4.39 0.09 0.00 1.13 5.02 -0.49 -1.25 118.16 118.27 1a6g n LYS 77 Ca 0.05 0.33 0.14 0.00 -2.02 0.00 0.00 58.31 56.81 1a6g n LYS 77 Cb 0.10 -1.67 0.58 0.00 -0.02 0.00 0.00 35.03 34.01 1a6g n LYS 77 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1a6g n LYS 78 N -1.84 0.08 -3.76 1.97 4.76 -0.68 -4.95 118.16 113.73 1a6g n LYS 78 Ca 0.03 -0.01 -0.22 0.00 -2.87 0.00 0.00 58.31 55.23 1a6g n LYS 78 Cb 0.20 -1.50 0.02 0.00 -1.84 0.00 0.00 35.03 31.91 1a6g n LYS 78 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 1a6g n LYS 79 N -1.45 -4.61 0.00 1.97 5.02 -0.38 -1.01 118.16 117.70 1a6g n LYS 79 Ca 0.08 0.58 0.00 0.00 -2.02 0.00 0.00 58.31 56.95 1a6g n LYS 79 Cb 0.33 -5.06 0.00 0.00 -0.02 0.00 0.00 35.03 30.28 1a6g n LYS 79 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1a6g n GLY 80 N -1.66 2.93 2.49 0.72 0.00 -1.26 -4.91 105.19 103.50 1a6g n GLY 80 Ca -0.29 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.33 1a6g n GLY 80 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1a6g n HIS 81 N -0.58 2.62 -1.20 1.61 8.25 -0.18 -4.63 115.22 121.11 1a6g n HIS 81 Ca 0.00 -2.89 0.07 0.00 -0.26 0.00 0.00 57.72 54.64 1a6g n HIS 81 Cb 0.00 -2.02 0.19 0.00 1.12 0.00 0.00 29.99 29.29 1a6g n HIS 81 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 1a6g n HIS 82 N 2.48 0.44 -0.20 4.41 1.44 -1.26 -4.77 115.22 117.75 1a6g n HIS 82 Ca 0.64 -1.15 -0.02 0.00 -2.01 0.00 0.00 57.72 55.17 1a6g n HIS 82 Cb 0.26 -0.27 0.08 0.00 0.12 0.00 0.00 29.99 30.18 1a6g n HIS 82 CO 0.00 0.00 0.00 0.93 -2.81 0.00 0.00 176.34 174.46 1a6g h GLU 83 N 0.82 0.55 -0.30 -1.40 3.07 -1.99 -0.54 114.58 114.79 1a6g h GLU 83 Ca 0.04 -0.03 -0.09 0.00 -0.50 0.00 0.00 59.36 58.77 1a6g h GLU 83 Cb 1.23 -0.12 -0.01 0.00 -0.84 0.00 0.00 28.75 29.00 1a6g h GLU 83 CO 0.13 0.36 -0.20 0.00 -1.40 0.00 0.00 179.01 177.90 1a6g h ALA 84 N 1.33 1.09 -0.07 3.43 0.00 -2.00 -1.87 119.26 121.17 1a6g h ALA 84 Ca 0.27 -0.33 -0.25 0.00 0.00 0.00 0.00 54.91 54.61 1a6g h ALA 84 Cb 0.20 -0.14 0.02 0.00 0.00 0.00 0.00 17.79 17.87 1a6g h ALA 84 CO -0.19 0.56 -0.92 0.93 0.00 0.00 0.00 179.25 179.62 1a6g h GLU 85 N 0.50 0.75 -0.00 0.00 3.07 -1.80 -3.34 114.58 113.76 1a6g h GLU 85 Ca 0.08 -0.71 -0.18 0.00 -0.50 0.00 0.00 59.36 58.05 1a6g h GLU 85 Cb 0.63 0.18 -0.02 0.00 -0.84 0.00 0.00 28.75 28.70 1a6g h GLU 85 CO 0.04 1.30 -0.81 -0.07 -1.40 0.00 0.00 179.01 178.07 1a6g h LEU 86 N 0.46 0.10 -0.25 1.33 3.38 -0.85 -3.34 115.31 116.15 1a6g h LEU 86 Ca -0.10 -0.08 0.06 0.00 0.09 0.00 0.00 57.88 57.85 1a6g h LEU 86 Cb 1.57 -0.03 -0.07 0.00 0.09 0.00 0.00 40.66 42.22 1a6g h LEU 86 CO 0.19 0.87 -0.19 0.50 0.09 0.00 0.00 178.44 179.89 1a6g h LYS 87 N 0.05 -0.18 -0.19 1.13 3.64 -1.47 0.16 116.57 119.70 1a6g h LYS 87 Ca -0.02 0.01 -0.10 0.00 -1.27 0.00 0.00 60.65 59.27 1a6g h LYS 87 Cb 1.42 0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 33.27 1a6g h LYS 87 CO 0.11 -0.12 -0.30 -1.00 -2.27 0.00 0.00 179.45 175.87 1a6g h PRO 88 N -0.18 0.38 -0.18 1.90 0.13 -1.76 -1.08 132.00 131.21 1a6g h PRO 88 Ca 0.14 -0.15 -0.03 0.00 -0.87 0.00 0.00 66.00 65.09 1a6g h PRO 88 Cb 0.40 -0.02 -0.01 0.00 0.13 0.00 0.00 31.00 31.50 1a6g h PRO 88 CO -0.36 0.65 0.01 1.25 -0.23 0.00 0.00 178.00 179.32 1a6g h LEU 89 N 0.33 0.30 -0.77 1.56 5.85 -1.55 -0.78 115.31 120.25 1a6g h LEU 89 Ca 0.05 -0.30 -0.03 0.00 0.84 0.00 0.00 57.88 58.43 1a6g h LEU 89 Cb 0.70 -0.08 -0.03 0.00 0.37 0.00 0.00 40.66 41.62 1a6g h LEU 89 CO 0.05 0.53 0.35 0.00 -0.34 0.00 0.00 178.44 179.03 1a6g h ALA 90 N 0.79 1.00 -0.28 1.25 0.00 -0.55 -0.47 119.26 121.00 1a6g h ALA 90 Ca 0.05 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.78 1a6g h ALA 90 Cb 0.37 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 1a6g h ALA 90 CO 0.01 0.58 0.12 1.96 0.00 0.00 0.00 179.25 181.92 1a6g h GLN 91 N 1.10 0.41 -0.47 0.00 1.08 -1.04 -0.37 115.11 115.82 1a6g h GLN 91 Ca 0.26 -0.07 -0.12 0.00 -1.45 0.00 0.00 58.65 57.28 1a6g h GLN 91 Cb 0.15 -0.07 -0.01 0.00 -0.05 0.00 0.00 27.48 27.49 1a6g h GLN 91 CO -0.03 0.41 -0.16 0.66 -0.95 0.00 0.00 178.83 178.76 1a6g h SER 92 N 0.31 0.96 0.32 1.46 4.64 -0.97 -1.64 113.55 118.61 1a6g h SER 92 Ca 0.09 -0.38 -0.13 0.00 -0.47 0.00 0.00 61.79 60.90 1a6g h SER 92 Cb 0.15 -0.26 -0.01 0.00 -0.31 0.00 0.00 62.40 61.96 1a6g h SER 92 CO -0.01 1.12 -0.55 0.45 -0.87 0.00 0.00 176.83 176.97 1a6g h HIS 93 N 0.79 0.31 0.03 4.77 3.86 -0.96 0.16 115.15 124.10 1a6g h HIS 93 Ca 0.11 -0.11 -0.00 0.00 -1.16 0.00 0.00 60.37 59.21 1a6g h HIS 93 Cb 0.73 -0.06 0.00 0.00 1.06 0.00 0.00 27.41 29.14 1a6g h HIS 93 CO 0.05 0.74 -0.01 0.00 0.86 0.00 0.00 177.93 179.57 1a6g h ALA 94 N 1.24 -0.04 0.00 2.45 0.00 -1.03 0.10 119.26 121.98 1a6g h ALA 94 Ca 0.00 -0.34 -0.24 0.00 0.00 0.00 0.00 54.91 54.33 1a6g h ALA 94 Cb 1.02 0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.78 1a6g h ALA 94 CO 0.08 -0.15 -2.16 0.25 0.00 0.00 0.00 179.25 177.27 1a6g n THR 95 N -4.76 0.96 -0.11 0.00 -2.24 -0.62 -3.70 114.28 103.81 1a6g n THR 95 Ca -0.09 -0.74 -0.24 0.00 -2.27 0.00 0.00 64.05 60.72 1a6g n THR 95 Cb 0.34 -0.36 -0.08 0.00 -2.10 0.00 0.00 70.33 68.13 1a6g n THR 95 CO 0.00 0.00 0.00 1.17 -0.57 0.00 0.00 175.07 175.67 1a6g n LYS 96 N -2.62 0.48 0.09 -0.78 3.00 -0.30 -4.68 118.16 113.35 1a6g n LYS 96 Ca -0.22 0.21 0.12 0.00 -0.00 0.00 0.00 58.31 58.42 1a6g n LYS 96 Cb 0.95 -1.30 0.19 0.00 0.00 0.00 0.00 35.03 34.87 1a6g n LYS 96 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 1a6g h HIS 97 N -0.81 0.00 -5.71 5.64 -0.00 -0.88 -3.48 115.15 109.91 1a6g h HIS 97 Ca -0.56 0.00 -0.32 0.00 -0.00 0.00 0.00 60.37 59.49 1a6g h HIS 97 Cb 1.48 0.00 0.15 0.00 -0.00 0.00 0.00 27.41 29.05 1a6g h HIS 97 CO -0.08 0.00 -0.85 1.63 -0.00 0.00 0.00 177.93 178.63 1a6g n LYS 98 N -2.34 -3.58 -3.58 2.45 4.76 -0.51 -4.99 118.16 110.38 1a6g n LYS 98 Ca 0.03 0.76 -0.39 0.00 -2.87 0.00 0.00 58.31 55.85 1a6g n LYS 98 Cb 0.46 -5.49 -0.11 0.00 -1.84 0.00 0.00 35.03 28.06 1a6g n LYS 98 CO 0.00 0.00 0.00 0.42 -1.37 0.00 0.00 177.40 176.45 1a6g s ILE 99 N -3.44 5.19 0.56 -0.18 -1.09 0.24 -5.03 121.20 117.45 1a6g s ILE 99 Ca 0.28 -0.07 -0.20 0.00 -2.23 0.00 0.00 60.65 58.42 1a6g s ILE 99 Cb -0.05 -3.57 -0.05 0.00 -1.58 0.00 0.00 42.46 37.21 1a6g s ILE 99 CO 0.77 0.12 1.21 -2.84 -1.23 0.00 0.00 174.94 172.96 1a6g s PRO 100 N 1.72 3.19 0.41 2.79 0.02 -1.26 -4.66 135.00 137.20 1a6g s PRO 100 Ca 0.06 1.84 0.16 0.00 0.02 0.00 0.00 61.00 63.08 1a6g s PRO 100 Cb -0.17 -2.06 1.05 0.00 0.02 0.00 0.00 34.50 33.34 1a6g s PRO 100 CO 0.10 -1.04 1.84 0.82 -0.33 0.00 0.00 177.00 178.40 1a6g h ILE 101 N 1.17 0.67 -0.81 2.83 1.08 -1.98 0.07 117.51 120.55 1a6g h ILE 101 Ca -0.50 -0.15 0.12 0.00 -0.39 0.00 0.00 64.86 63.93 1a6g h ILE 101 Cb 1.28 0.19 -0.06 0.00 -3.07 0.00 0.00 36.82 35.17 1a6g h ILE 101 CO 0.56 0.08 0.53 0.50 -0.69 0.00 0.00 178.15 179.13 1a6g h LYS 102 N 0.45 0.65 0.00 2.37 1.63 -2.00 0.72 116.57 120.38 1a6g h LYS 102 Ca 0.49 -0.04 -0.07 0.00 -0.85 0.00 0.00 60.65 60.18 1a6g h LYS 102 Cb 1.16 -0.15 -0.01 0.00 -0.60 0.00 0.00 32.23 32.63 1a6g h LYS 102 CO -0.20 0.43 -0.33 1.88 -3.45 0.00 0.00 179.45 177.78 1a6g h TYR 103 N 0.67 0.00 -0.36 1.91 -1.99 -1.33 -1.18 116.97 114.68 1a6g h TYR 103 Ca 0.39 0.00 -0.07 0.00 2.00 0.00 0.00 58.73 61.05 1a6g h TYR 103 Cb 0.58 0.00 -0.02 0.00 2.00 0.00 0.00 36.73 39.29 1a6g h TYR 103 CO -0.00 0.33 -0.07 -0.07 -0.00 0.00 0.00 178.16 178.35 1a6g h LEU 104 N 0.00 0.58 -0.63 3.88 3.38 -0.87 -1.31 115.31 120.34 1a6g h LEU 104 Ca -0.00 -0.14 -0.02 0.00 0.09 0.00 0.00 57.88 57.81 1a6g h LEU 104 Cb 0.80 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 41.36 1a6g h LEU 104 CO 0.04 0.70 0.32 -0.08 0.09 0.00 0.00 178.44 179.51 1a6g h GLU 105 N 0.56 0.90 -0.53 1.13 4.81 -0.59 -1.56 114.58 119.30 1a6g h GLU 105 Ca 0.11 -0.12 -0.04 0.00 -0.13 0.00 0.00 59.36 59.17 1a6g h GLU 105 Cb 0.46 -0.17 -0.02 0.00 0.63 0.00 0.00 28.75 29.65 1a6g h GLU 105 CO 0.02 0.71 0.16 0.74 -0.73 0.00 0.00 179.01 179.91 1a6g h PHE 106 N 0.87 0.87 -0.18 0.92 0.04 -0.83 -1.41 116.94 117.22 1a6g h PHE 106 Ca 0.22 -0.09 -0.09 0.00 2.80 0.00 0.00 57.97 60.81 1a6g h PHE 106 Cb 0.09 -0.25 -0.01 0.00 2.20 0.00 0.00 35.95 37.98 1a6g h PHE 106 CO -0.00 0.74 -0.30 0.97 -0.60 0.00 0.00 178.31 179.12 1a6g h ILE 107 N 0.74 1.27 -0.87 -0.55 2.10 -1.18 -1.96 117.51 117.05 1a6g h ILE 107 Ca 0.17 -1.30 -0.00 0.00 1.08 0.00 0.00 64.86 64.81 1a6g h ILE 107 Cb 0.29 1.47 -0.04 0.00 -1.09 0.00 0.00 36.82 37.44 1a6g h ILE 107 CO -0.00 0.40 0.54 0.28 -1.08 0.00 0.00 178.15 178.29 1a6g h SER 108 N 0.30 1.03 -0.76 2.19 0.02 -0.76 0.07 113.55 115.64 1a6g h SER 108 Ca 0.04 -0.05 -0.02 0.00 -0.84 0.00 0.00 61.79 60.92 1a6g h SER 108 Cb 0.68 -0.26 -0.04 0.00 0.14 0.00 0.00 62.40 62.93 1a6g h SER 108 CO 0.05 0.78 0.39 -0.33 -1.14 0.00 0.00 176.83 176.58 1a6g h GLU 109 N 1.19 1.08 -0.64 3.45 5.08 -0.87 -1.63 114.58 122.25 1a6g h GLU 109 Ca 0.31 -0.14 -0.07 0.00 -1.00 0.00 0.00 59.36 58.46 1a6g h GLU 109 Cb -0.08 -0.20 -0.03 0.00 0.50 0.00 0.00 28.75 28.95 1a6g h GLU 109 CO -0.06 0.82 0.12 0.00 -1.00 0.00 0.00 179.01 178.89 1a6g h ALA 110 N 1.20 0.85 -0.06 3.43 0.00 -0.81 -0.92 119.26 122.94 1a6g h ALA 110 Ca 0.26 -0.26 0.02 0.00 0.00 0.00 0.00 54.91 54.94 1a6g h ALA 110 Cb 0.08 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.60 1a6g h ALA 110 CO -0.04 0.59 -0.07 0.82 0.00 0.00 0.00 179.25 180.56 1a6g h ILE 111 N 0.96 0.81 -0.65 0.00 2.04 -0.74 -1.13 117.51 118.80 1a6g h ILE 111 Ca 0.20 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 66.05 1a6g h ILE 111 Cb 0.41 0.81 -0.03 0.00 -0.74 0.00 0.00 36.82 37.27 1a6g h ILE 111 CO 0.01 0.00 0.38 0.40 0.00 0.00 0.00 178.15 178.94 1a6g h ILE 112 N -0.09 1.20 -0.26 -0.67 2.04 -1.09 -0.75 117.51 117.89 1a6g h ILE 112 Ca 0.05 -0.47 -0.00 0.00 1.00 0.00 0.00 64.86 65.44 1a6g h ILE 112 Cb 0.16 0.32 -0.01 0.00 -0.74 0.00 0.00 36.82 36.54 1a6g h ILE 112 CO -0.11 0.21 0.16 -0.74 0.00 0.00 0.00 178.15 177.67 1a6g h HIS 113 N 0.89 0.34 -0.63 1.37 2.76 -0.94 -1.61 115.15 117.32 1a6g h HIS 113 Ca 0.23 0.00 -0.08 0.00 -2.20 0.00 0.00 60.37 58.32 1a6g h HIS 113 Cb 0.00 -0.11 -0.02 0.00 1.55 0.00 0.00 27.41 28.83 1a6g h HIS 113 CO -0.01 0.24 0.06 0.28 -1.30 0.00 0.00 177.93 177.20 1a6g h VAL 114 N 0.33 1.26 -0.61 5.26 2.07 -0.92 -1.56 116.25 122.09 1a6g h VAL 114 Ca 0.09 -1.07 -0.03 0.00 0.82 0.00 0.00 66.70 66.51 1a6g h VAL 114 Cb -0.00 0.71 -0.03 0.00 -1.52 0.00 0.00 31.29 30.45 1a6g h VAL 114 CO -0.02 0.40 0.25 -0.07 0.02 0.00 0.00 177.57 178.15 1a6g h LEU 115 N 0.98 0.80 -0.46 2.57 3.38 -1.00 -0.29 115.31 121.28 1a6g h LEU 115 Ca 0.19 -0.10 -0.08 0.00 0.09 0.00 0.00 57.88 57.98 1a6g h LEU 115 Cb 0.48 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.01 1a6g h LEU 115 CO 0.02 0.71 -0.04 -0.74 0.09 0.00 0.00 178.44 178.48 1a6g h HIS 116 N 0.87 0.93 -0.62 1.13 2.76 -0.94 -0.01 115.15 119.27 1a6g h HIS 116 Ca 0.21 -0.18 -0.07 0.00 -2.20 0.00 0.00 60.37 58.13 1a6g h HIS 116 Cb 0.15 -0.24 -0.02 0.00 1.55 0.00 0.00 27.41 28.85 1a6g h HIS 116 CO 0.01 0.91 0.11 1.03 -1.30 0.00 0.00 177.93 178.68 1a6g h SER 117 N 0.69 0.98 1.11 3.26 0.87 -0.79 -3.15 113.55 116.52 1a6g h SER 117 Ca 0.13 -0.26 -0.09 0.00 -1.23 0.00 0.00 61.79 60.34 1a6g h SER 117 Cb 0.56 -0.26 -0.01 0.00 -0.44 0.00 0.00 62.40 62.25 1a6g h SER 117 CO 0.03 0.99 -0.94 0.03 -0.53 0.00 0.00 176.83 176.41 1a6g h ARG 118 N 0.93 0.00 -1.05 2.24 3.08 -0.99 -3.41 114.38 115.18 1a6g h ARG 118 Ca 0.19 0.00 -0.38 0.00 0.07 0.00 0.00 59.98 59.85 1a6g h ARG 118 Cb 0.42 0.00 -0.40 0.00 0.08 0.00 0.00 29.97 30.07 1a6g h ARG 118 CO 0.01 0.22 -1.15 0.72 -1.07 0.00 0.00 179.97 178.70 1a6g n HIS 119 N -2.93 1.39 -0.26 3.04 8.25 -0.02 -4.96 115.22 119.73 1a6g n HIS 119 Ca -0.03 -2.82 0.03 0.00 -0.26 0.00 0.00 57.72 54.64 1a6g n HIS 119 Cb 0.70 -0.35 0.25 0.00 1.12 0.00 0.00 29.99 31.71 1a6g n HIS 119 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 1a6g h PRO 120 N 2.96 0.97 0.00 -0.41 0.13 -1.72 -1.00 132.00 132.92 1a6g h PRO 120 Ca -0.06 -0.06 0.00 0.00 -0.87 0.00 0.00 66.00 65.01 1a6g h PRO 120 Cb 1.15 -0.22 0.00 0.00 0.13 0.00 0.00 31.00 32.06 1a6g h PRO 120 CO 0.54 0.64 0.00 0.41 -0.23 0.00 0.00 178.00 179.36 1a6g n GLY 121 N -1.41 -1.27 0.35 1.56 0.00 -1.26 -1.98 105.19 101.18 1a6g n GLY 121 Ca 0.11 0.08 0.05 0.00 0.00 0.00 0.00 46.02 46.27 1a6g n GLY 121 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1a6g n ASN 122 N -2.22 2.68 -2.74 1.61 3.02 -0.51 -4.65 115.26 112.46 1a6g n ASN 122 Ca 0.02 -2.45 -0.05 0.00 -0.03 0.00 0.00 54.58 52.08 1a6g n ASN 122 Cb 0.23 -0.26 0.06 0.00 -0.61 0.00 0.00 39.78 39.19 1a6g n ASN 122 CO 0.00 0.00 0.00 0.33 -2.62 0.00 0.00 177.26 174.97 1a6g n PHE 123 N -0.46 0.52 -0.84 3.10 7.35 -0.50 -4.55 117.46 122.09 1a6g n PHE 123 Ca 0.11 -2.34 -0.22 0.00 -0.76 0.00 0.00 57.45 54.24 1a6g n PHE 123 Cb 0.51 0.07 0.18 0.00 0.35 0.00 0.00 39.48 40.59 1a6g n PHE 123 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 1a6g n GLY 124 N -0.47 -2.78 0.32 7.13 0.00 -1.20 -4.55 105.19 103.64 1a6g n GLY 124 Ca 0.04 -1.46 -0.02 0.00 0.00 0.00 0.00 46.02 44.58 1a6g n GLY 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a6g h ALA 125 N -2.59 1.29 -0.39 4.61 0.00 -1.98 0.14 119.26 120.34 1a6g h ALA 125 Ca -0.29 -0.15 0.02 0.00 0.00 0.00 0.00 54.91 54.48 1a6g h ALA 125 Cb 0.91 -0.25 -0.03 0.00 0.00 0.00 0.00 17.79 18.42 1a6g h ALA 125 CO 0.19 0.53 0.23 -0.44 0.00 0.00 0.00 179.25 179.76 1a6g h ASP 126 N 0.90 0.37 -0.14 0.00 5.19 -2.00 -0.02 116.42 120.72 1a6g h ASP 126 Ca 0.22 0.00 -0.13 0.00 -0.62 0.00 0.00 57.03 56.50 1a6g h ASP 126 Cb 0.15 -0.07 -0.01 0.00 0.18 0.00 0.00 39.33 39.57 1a6g h ASP 126 CO -0.02 0.26 -0.36 0.00 -3.12 0.00 0.00 179.24 176.00 1a6g h ALA 127 N 1.18 0.83 -0.64 3.45 0.00 -1.70 -1.49 119.26 120.89 1a6g h ALA 127 Ca 0.16 -0.42 -0.01 0.00 0.00 0.00 0.00 54.91 54.63 1a6g h ALA 127 Cb 0.01 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 17.65 1a6g h ALA 127 CO -0.08 0.64 0.35 0.37 0.00 0.00 0.00 179.25 180.54 1a6g h GLN 128 N 0.55 0.89 -0.66 0.00 4.15 -0.42 -0.31 115.11 119.30 1a6g h GLN 128 Ca 0.05 -0.10 -0.03 0.00 0.77 0.00 0.00 58.65 59.34 1a6g h GLN 128 Cb 0.87 -0.17 -0.03 0.00 0.21 0.00 0.00 27.48 28.36 1a6g h GLN 128 CO 0.08 0.67 0.28 0.78 -1.93 0.00 0.00 178.83 178.71 1a6g h GLY 129 N 0.87 1.05 0.99 2.39 0.00 -0.81 -0.09 103.07 107.47 1a6g h GLY 129 Ca 0.22 -0.56 -0.04 0.00 0.00 0.00 0.00 47.33 46.96 1a6g h GLY 129 CO -0.04 0.53 0.18 0.00 0.00 0.00 0.00 176.54 177.21 1a6g h ALA 130 N 1.12 0.71 -0.67 3.60 0.00 -1.03 -1.15 119.26 121.85 1a6g h ALA 130 Ca 0.22 -0.18 -0.08 0.00 0.00 0.00 0.00 54.91 54.87 1a6g h ALA 130 Cb 0.18 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.73 1a6g h ALA 130 CO -0.02 0.36 0.12 1.98 0.00 0.00 0.00 179.25 181.69 1a6g h MET 131 N 0.75 1.09 -0.54 0.00 -1.53 -0.89 -0.45 114.93 113.37 1a6g h MET 131 Ca 0.18 -0.28 0.06 0.00 -3.44 0.00 0.00 59.70 56.22 1a6g h MET 131 Cb 0.26 -0.13 -0.05 0.00 -0.55 0.00 0.00 31.60 31.12 1a6g h MET 131 CO -0.01 0.99 0.23 -0.97 0.14 0.00 0.00 176.91 177.30 1a6g h ASN 132 N 1.03 0.29 -0.73 1.39 -1.24 -0.77 -0.29 115.58 115.26 1a6g h ASN 132 Ca 0.21 0.05 -0.05 0.00 0.71 0.00 0.00 56.30 57.22 1a6g h ASN 132 Cb 0.42 0.00 -0.03 0.00 0.73 0.00 0.00 38.32 39.44 1a6g h ASN 132 CO 0.01 0.20 0.27 0.50 -1.29 0.00 0.00 177.43 177.12 1a6g h LYS 133 N 0.45 1.11 -0.54 6.67 3.64 -0.68 0.59 116.57 127.80 1a6g h LYS 133 Ca 0.25 -0.21 -0.02 0.00 -1.27 0.00 0.00 60.65 59.39 1a6g h LYS 133 Cb 0.23 -0.17 -0.02 0.00 -0.41 0.00 0.00 32.23 31.85 1a6g h LYS 133 CO -0.22 0.92 0.24 0.00 -2.27 0.00 0.00 179.45 178.13 1a6g h ALA 134 N 1.13 0.70 -0.05 5.00 0.00 -0.59 -0.76 119.26 124.68 1a6g h ALA 134 Ca 0.24 -0.14 -0.15 0.00 0.00 0.00 0.00 54.91 54.86 1a6g h ALA 134 Cb 0.24 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 1a6g h ALA 134 CO -0.02 0.28 -0.64 -0.07 0.00 0.00 0.00 179.25 178.80 1a6g h LEU 135 N 0.73 0.25 -0.64 0.00 3.38 -0.85 -1.92 115.31 116.25 1a6g h LEU 135 Ca 0.18 -0.15 -0.02 0.00 0.09 0.00 0.00 57.88 57.98 1a6g h LEU 135 Cb 0.15 -0.07 -0.03 0.00 0.09 0.00 0.00 40.66 40.80 1a6g h LEU 135 CO -0.02 0.82 0.34 -0.33 0.09 0.00 0.00 178.44 179.34 1a6g h GLU 136 N 0.16 0.91 -0.43 1.13 5.08 -0.69 -1.22 114.58 119.52 1a6g h GLU 136 Ca -0.01 -0.12 -0.01 0.00 -1.00 0.00 0.00 59.36 58.22 1a6g h GLU 136 Cb 1.16 -0.17 -0.02 0.00 0.50 0.00 0.00 28.75 30.22 1a6g h GLU 136 CO 0.10 0.70 0.23 1.25 -1.00 0.00 0.00 179.01 180.30 1a6g h LEU 137 N 0.88 0.55 -0.14 1.33 5.85 -0.92 0.15 115.31 123.01 1a6g h LEU 137 Ca 0.22 -0.10 0.05 0.00 0.84 0.00 0.00 57.88 58.90 1a6g h LEU 137 Cb 0.07 -0.14 -0.06 0.00 0.37 0.00 0.00 40.66 40.90 1a6g h LEU 137 CO -0.03 0.49 -0.29 0.15 -0.34 0.00 0.00 178.44 178.42 1a6g h PHE 138 N 0.56 -0.78 -0.59 1.25 3.57 -1.19 -0.90 116.94 118.87 1a6g h PHE 138 Ca 0.15 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.69 1a6g h PHE 138 Cb 0.07 0.36 -0.03 0.00 2.79 0.00 0.00 35.95 39.14 1a6g h PHE 138 CO -0.02 -0.37 0.38 0.00 -2.23 0.00 0.00 178.31 176.07 1a6g h ARG 139 N -0.35 0.78 -0.32 1.11 3.08 -0.81 -1.25 114.38 116.62 1a6g h ARG 139 Ca 0.10 -0.05 0.02 0.00 0.07 0.00 0.00 59.98 60.12 1a6g h ARG 139 Cb 0.51 -0.17 -0.02 0.00 0.08 0.00 0.00 29.97 30.36 1a6g h ARG 139 CO -0.34 0.53 0.16 -0.22 -1.07 0.00 0.00 179.97 179.04 1a6g h LYS 140 N 0.79 0.33 -0.14 0.04 3.64 -0.37 0.10 116.57 120.96 1a6g h LYS 140 Ca 0.21 -0.02 -0.17 0.00 -1.27 0.00 0.00 60.65 59.40 1a6g h LYS 140 Cb -0.07 -0.07 -0.00 0.00 -0.41 0.00 0.00 32.23 31.67 1a6g h LYS 140 CO -0.04 0.22 -0.64 -0.44 -2.27 0.00 0.00 179.45 176.28 1a6g h ASP 141 N 0.34 0.59 -0.45 4.20 3.32 -0.97 -1.99 116.42 121.47 1a6g h ASP 141 Ca 0.13 -0.35 -0.04 0.00 0.02 0.00 0.00 57.03 56.79 1a6g h ASP 141 Cb 0.03 -0.17 -0.02 0.00 0.22 0.00 0.00 39.33 39.39 1a6g h ASP 141 CO -0.08 1.08 0.11 0.40 -1.72 0.00 0.00 179.24 179.03 1a6g h ILE 142 N 0.38 1.23 -0.56 0.35 2.04 -1.07 -2.92 117.51 116.95 1a6g h ILE 142 Ca -0.01 -0.81 0.00 0.00 1.00 0.00 0.00 64.86 65.04 1a6g h ILE 142 Cb 1.20 0.91 -0.03 0.00 -0.74 0.00 0.00 36.82 38.16 1a6g h ILE 142 CO 0.12 0.29 0.36 0.00 0.00 0.00 0.00 178.15 178.91 1a6g h ALA 143 N 0.97 1.57 -0.54 1.87 0.00 -0.59 0.62 119.26 123.16 1a6g h ALA 143 Ca 0.14 -0.05 -0.09 0.00 0.00 0.00 0.00 54.91 54.91 1a6g h ALA 143 Cb 0.32 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 1a6g h ALA 143 CO 0.00 0.39 -0.02 0.00 0.00 0.00 0.00 179.25 179.62 1a6g h ALA 144 N 1.63 0.95 -0.33 0.00 0.00 -1.22 0.24 119.26 120.53 1a6g h ALA 144 Ca 0.21 -0.30 -0.05 0.00 0.00 0.00 0.00 54.91 54.77 1a6g h ALA 144 Cb -0.06 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.51 1a6g h ALA 144 CO -0.04 0.63 0.02 0.87 0.00 0.00 0.00 179.25 180.72 1a6g h LYS 145 N 0.86 0.58 -0.55 0.00 1.79 -1.14 -2.33 116.57 115.78 1a6g h LYS 145 Ca 0.16 -0.18 0.09 0.00 -2.18 0.00 0.00 60.65 58.54 1a6g h LYS 145 Cb 0.53 -0.06 -0.07 0.00 -1.58 0.00 0.00 32.23 31.06 1a6g h LYS 145 CO 0.03 0.69 0.17 1.88 -1.08 0.00 0.00 179.45 181.14 1a6g h TYR 146 N 0.39 0.29 -0.60 -1.35 -1.99 -0.57 -2.14 116.97 111.00 1a6g h TYR 146 Ca 0.10 0.03 -0.01 0.00 2.00 0.00 0.00 58.73 60.85 1a6g h TYR 146 Cb 0.42 -0.05 -0.03 0.00 2.00 0.00 0.00 36.73 39.08 1a6g h TYR 146 CO 0.03 0.06 0.35 -0.22 -0.00 0.00 0.00 178.16 178.38 1a6g h LYS 147 N 0.33 0.83 -0.58 4.88 3.64 -0.75 -0.07 116.57 124.85 1a6g h LYS 147 Ca 0.28 -0.08 0.10 0.00 -1.27 0.00 0.00 60.65 59.68 1a6g h LYS 147 Cb 0.35 -0.17 -0.08 0.00 -0.41 0.00 0.00 32.23 31.92 1a6g h LYS 147 CO -0.31 0.61 0.13 1.49 -2.27 0.00 0.00 179.45 179.10 1a6g h GLU 148 N 0.81 0.26 -0.00 1.90 4.81 -1.05 -1.77 114.58 119.55 1a6g h GLU 148 Ca 0.21 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.43 1a6g h GLU 148 Cb 0.00 -0.06 0.00 0.00 0.63 0.00 0.00 28.75 29.33 1a6g h GLU 148 CO -0.04 0.17 -0.06 1.28 -0.73 0.00 0.00 179.01 179.64 1a6g n LEU 149 N -5.11 0.26 0.00 1.64 4.77 -0.78 -4.92 117.00 112.86 1a6g n LEU 149 Ca 0.08 0.11 0.00 0.00 -0.03 0.00 0.00 56.01 56.17 1a6g n LEU 149 Cb 0.30 -0.20 0.00 0.00 -2.33 0.00 0.00 43.42 41.19 1a6g n LEU 149 CO 0.18 0.05 0.00 0.61 -1.33 0.00 0.00 177.39 176.90 1a6g n GLY 150 N 1.25 0.85 0.00 -0.72 0.00 -0.34 -5.08 105.19 101.15 1a6g n GLY 150 Ca 0.15 -0.45 0.00 0.00 0.00 0.00 0.00 46.02 45.72 1a6g n GLY 150 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60