#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3nml s VAL 1 N 0.00 3.53 0.38 2.03 1.01 -1.26 -5.05 120.40 121.04 3nml s VAL 1 Ca 0.00 -1.53 -0.10 0.00 0.00 0.00 0.00 61.98 60.35 3nml s VAL 1 Cb 0.00 -3.16 -0.07 0.00 0.00 0.00 0.00 36.38 33.15 3nml s VAL 1 CO 0.00 -0.38 0.74 -0.76 0.00 0.00 0.00 175.10 174.70 3nml s LEU 2 N 1.29 3.88 0.71 3.92 1.02 -1.26 -5.08 118.68 123.16 3nml s LEU 2 Ca 0.01 1.11 -0.11 0.00 0.02 0.00 0.00 54.13 55.16 3nml s LEU 2 Cb -0.21 -3.97 0.02 0.00 0.02 0.00 0.00 46.19 42.04 3nml s LEU 2 CO -0.00 -0.36 1.07 -0.94 0.02 0.00 0.00 176.35 176.14 3nml s SER 3 N -3.06 5.12 0.29 2.29 1.04 -1.26 -4.89 113.70 113.23 3nml s SER 3 Ca 0.51 1.72 0.00 0.00 0.48 0.00 0.00 55.95 58.66 3nml s SER 3 Cb -0.10 -2.51 0.51 0.00 0.10 0.00 0.00 66.02 64.01 3nml s SER 3 CO 0.30 -1.62 1.90 -0.33 0.98 0.00 0.00 173.24 174.47 3nml h GLU 4 N -0.71 1.03 -0.81 4.02 5.08 -2.00 -2.20 114.58 118.99 3nml h GLU 4 Ca -0.44 -0.06 -0.02 0.00 -1.00 0.00 0.00 59.36 57.84 3nml h GLU 4 Cb 1.22 -0.23 -0.04 0.00 0.50 0.00 0.00 28.75 30.20 3nml h GLU 4 CO 0.55 0.68 0.44 0.78 -1.00 0.00 0.00 179.01 180.45 3nml h GLY 5 N 1.06 1.22 0.95 -3.84 0.00 -1.99 -1.41 103.07 99.05 3nml h GLY 5 Ca 0.41 -0.56 -0.04 0.00 0.00 0.00 0.00 47.33 47.14 3nml h GLY 5 CO -0.16 0.54 0.12 0.83 0.00 0.00 0.00 176.54 177.87 3nml h GLU 6 N 1.13 0.68 -0.73 4.80 5.08 -1.79 -1.79 114.58 121.96 3nml h GLU 6 Ca 0.28 -0.16 -0.03 0.00 -1.00 0.00 0.00 59.36 58.46 3nml h GLU 6 Cb 0.05 -0.09 -0.03 0.00 0.50 0.00 0.00 28.75 29.17 3nml h GLU 6 CO -0.04 0.68 0.34 -1.49 -1.00 0.00 0.00 179.01 177.50 3nml h TRP 7 N 0.56 1.05 -0.60 4.33 4.06 -1.16 -1.42 115.95 122.77 3nml h TRP 7 Ca 0.14 -0.05 0.04 0.00 2.06 0.00 0.00 58.89 61.08 3nml h TRP 7 Cb 0.29 -0.33 -0.05 0.00 -1.00 0.00 0.00 29.16 28.08 3nml h TRP 7 CO 0.02 0.77 0.34 1.96 -3.56 0.00 0.00 178.44 177.96 3nml h GLN 8 N 1.04 0.64 -0.64 0.49 1.08 -0.85 -0.34 115.11 116.53 3nml h GLN 8 Ca 0.25 -0.04 -0.05 0.00 -1.45 0.00 0.00 58.65 57.36 3nml h GLN 8 Cb 0.12 -0.14 -0.03 0.00 -0.05 0.00 0.00 27.48 27.38 3nml h GLN 8 CO -0.03 0.42 0.21 -0.07 -0.95 0.00 0.00 178.83 178.41 3nml h LEU 9 N 0.66 0.93 -0.18 1.46 3.38 -0.76 -0.05 115.31 120.75 3nml h LEU 9 Ca 0.26 -0.20 0.00 0.00 0.09 0.00 0.00 57.88 58.02 3nml h LEU 9 Cb 0.10 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.60 3nml h LEU 9 CO -0.14 0.89 0.12 0.58 0.09 0.00 0.00 178.44 179.98 3nml h VAL 10 N 0.92 1.04 0.00 1.22 2.07 -0.88 -2.51 116.25 118.12 3nml h VAL 10 Ca 0.21 -0.08 -0.05 0.00 0.82 0.00 0.00 66.70 67.60 3nml h VAL 10 Cb 0.29 0.78 -0.01 0.00 -1.52 0.00 0.00 31.29 30.83 3nml h VAL 10 CO -0.01 0.04 -0.22 -0.07 0.02 0.00 0.00 177.57 177.34 3nml h LEU 11 N 0.24 0.00 -0.14 2.57 3.38 -0.87 -1.15 115.31 119.34 3nml h LEU 11 Ca 0.07 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 57.98 3nml h LEU 11 Cb -0.03 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.72 3nml h LEU 11 CO -0.02 0.22 -0.15 -0.74 0.09 0.00 0.00 178.44 177.85 3nml h HIS 12 N 0.00 0.41 -0.17 1.13 2.76 -0.87 -1.75 115.15 116.66 3nml h HIS 12 Ca -0.00 -0.13 -0.10 0.00 -2.20 0.00 0.00 60.37 57.94 3nml h HIS 12 Cb 0.98 -0.08 -0.01 0.00 1.55 0.00 0.00 27.41 29.84 3nml h HIS 12 CO 0.00 0.75 -0.35 0.28 -1.30 0.00 0.00 177.93 177.31 3nml h VAL 13 N -0.05 1.29 -0.20 5.26 2.07 -1.40 -2.84 116.25 120.38 3nml h VAL 13 Ca 0.02 -1.41 -0.05 0.00 0.82 0.00 0.00 66.70 66.08 3nml h VAL 13 Cb 0.69 1.54 -0.01 0.00 -1.52 0.00 0.00 31.29 31.99 3nml h VAL 13 CO 0.04 0.43 -0.10 -0.25 0.02 0.00 0.00 177.57 177.70 3nml h TRP 14 N 0.30 0.33 -0.31 1.57 2.91 -1.02 -0.69 115.95 119.04 3nml h TRP 14 Ca 0.04 -0.04 -0.01 0.00 1.13 0.00 0.00 58.89 60.01 3nml h TRP 14 Cb 0.76 -0.09 -0.02 0.00 -0.51 0.00 0.00 29.16 29.30 3nml h TRP 14 CO 0.02 0.42 0.14 0.00 -1.03 0.00 0.00 178.44 177.99 3nml h ALA 15 N 1.60 1.66 -0.47 2.65 0.00 -1.07 -1.23 119.26 122.40 3nml h ALA 15 Ca 0.06 -0.08 -0.11 0.00 0.00 0.00 0.00 54.91 54.78 3nml h ALA 15 Cb 0.37 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 3nml h ALA 15 CO 0.02 0.28 -0.14 0.87 0.00 0.00 0.00 179.25 180.28 3nml h LYS 16 N 0.43 0.92 -1.00 0.00 1.79 -1.15 -2.76 116.57 114.81 3nml h LYS 16 Ca 0.11 -0.37 0.06 0.00 -2.18 0.00 0.00 60.65 58.27 3nml h LYS 16 Cb 0.07 -0.05 -0.06 0.00 -1.58 0.00 0.00 32.23 30.61 3nml h LYS 16 CO -0.01 1.02 0.65 0.28 -1.08 0.00 0.00 179.45 180.31 3nml h VAL 17 N 0.77 1.11 0.00 0.50 2.07 -0.86 -2.58 116.25 117.26 3nml h VAL 17 Ca 0.12 -0.41 0.00 0.00 0.82 0.00 0.00 66.70 67.23 3nml h VAL 17 Cb 0.70 -0.19 0.00 0.00 -1.52 0.00 0.00 31.29 30.28 3nml h VAL 17 CO 0.05 0.22 0.00 -0.62 0.02 0.00 0.00 177.57 177.24 3nml n GLU 18 N -4.48 0.13 0.22 1.57 1.02 -0.54 -1.17 120.64 117.39 3nml n GLU 18 Ca 0.15 0.32 0.15 0.00 -0.02 0.00 0.00 57.16 57.76 3nml n GLU 18 Cb 0.16 -1.72 0.49 0.00 -0.02 0.00 0.00 31.44 30.34 3nml n GLU 18 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3nml h ALA 19 N 2.41 1.00 -0.93 0.62 0.00 -1.36 -3.37 119.26 117.62 3nml h ALA 19 Ca 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 54.91 54.57 3nml h ALA 19 Cb 0.37 0.00 -0.24 0.00 0.00 0.00 0.00 17.79 17.92 3nml h ALA 19 CO 0.00 0.00 -0.71 -3.47 0.00 0.00 0.00 179.25 175.07 3nml n ASP 20 N -2.89 -1.90 -0.04 0.00 2.03 -0.32 -5.02 116.55 108.42 3nml n ASP 20 Ca 0.02 -2.99 -0.12 0.00 0.52 0.00 0.00 54.79 52.22 3nml n ASP 20 Cb 0.37 0.91 -0.06 0.00 -0.72 0.00 0.00 41.12 41.61 3nml n ASP 20 CO 0.00 0.00 0.00 0.58 -1.92 0.00 0.00 177.20 175.86 3nml h VAL 21 N 3.15 1.21 -0.84 5.18 2.07 -1.68 -2.13 116.25 123.21 3nml h VAL 21 Ca -0.02 -0.68 -0.01 0.00 0.82 0.00 0.00 66.70 66.81 3nml h VAL 21 Cb 0.99 1.42 -0.04 0.00 -1.52 0.00 0.00 31.29 32.14 3nml h VAL 21 CO 0.32 0.20 0.47 0.00 0.02 0.00 0.00 177.57 178.58 3nml h ALA 22 N 0.81 1.08 -0.30 1.67 0.00 -1.89 0.11 119.26 120.74 3nml h ALA 22 Ca 0.04 -0.12 -0.07 0.00 0.00 0.00 0.00 54.91 54.76 3nml h ALA 22 Cb 0.29 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 3nml h ALA 22 CO 0.00 0.58 -0.09 0.78 0.00 0.00 0.00 179.25 180.52 3nml h GLY 23 N 1.17 0.63 1.03 0.00 0.00 -1.88 0.45 103.07 104.47 3nml h GLY 23 Ca 0.30 -0.53 -0.03 0.00 0.00 0.00 0.00 47.33 47.07 3nml h GLY 23 CO -0.05 0.49 0.42 0.45 0.00 0.00 0.00 176.54 177.84 3nml h HIS 24 N 0.35 1.20 -0.37 5.60 3.86 -1.17 -1.12 115.15 123.49 3nml h HIS 24 Ca 0.07 -0.05 -0.05 0.00 -1.16 0.00 0.00 60.37 59.18 3nml h HIS 24 Cb 0.58 -0.37 -0.01 0.00 1.06 0.00 0.00 27.41 28.66 3nml h HIS 24 CO 0.05 0.86 0.03 0.78 0.86 0.00 0.00 177.93 180.51 3nml h GLY 25 N 1.19 0.69 1.01 2.45 0.00 -0.50 -0.73 103.07 107.17 3nml h GLY 25 Ca 0.29 -0.48 -0.07 0.00 0.00 0.00 0.00 47.33 47.06 3nml h GLY 25 CO -0.04 0.45 0.02 -1.61 0.00 0.00 0.00 176.54 175.36 3nml h GLN 26 N 0.46 0.87 -0.77 4.80 4.15 -0.81 -1.64 115.11 122.18 3nml h GLN 26 Ca 0.11 -0.27 0.02 0.00 0.77 0.00 0.00 58.65 59.29 3nml h GLN 26 Cb 0.41 -0.08 -0.04 0.00 0.21 0.00 0.00 27.48 27.98 3nml h GLN 26 CO 0.01 0.89 0.49 -0.44 -1.93 0.00 0.00 178.83 177.86 3nml h ASP 27 N 0.74 0.83 -0.37 -0.69 3.32 -0.97 -0.37 116.42 118.91 3nml h ASP 27 Ca 0.14 -0.01 -0.08 0.00 0.02 0.00 0.00 57.03 57.10 3nml h ASP 27 Cb 0.49 -0.19 -0.01 0.00 0.22 0.00 0.00 39.33 39.83 3nml h ASP 27 CO 0.02 0.58 -0.09 0.40 -1.72 0.00 0.00 179.24 178.44 3nml h ILE 28 N 0.98 1.28 -0.29 0.35 2.04 -0.88 -1.03 117.51 119.96 3nml h ILE 28 Ca 0.30 -1.16 -0.15 0.00 1.00 0.00 0.00 64.86 64.85 3nml h ILE 28 Cb -0.03 1.27 -0.01 0.00 -0.74 0.00 0.00 36.82 37.31 3nml h ILE 28 CO -0.09 0.38 -0.42 -0.07 0.00 0.00 0.00 178.15 177.95 3nml h LEU 29 N 0.51 0.76 -0.59 1.44 3.38 -1.05 -0.26 115.31 119.51 3nml h LEU 29 Ca 0.09 -0.35 -0.04 0.00 0.09 0.00 0.00 57.88 57.67 3nml h LEU 29 Cb 0.60 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 41.11 3nml h LEU 29 CO 0.04 1.08 0.22 0.40 0.09 0.00 0.00 178.44 180.27 3nml h ILE 30 N 0.58 1.23 -0.58 1.22 2.04 -0.98 -0.64 117.51 120.38 3nml h ILE 30 Ca 0.04 -0.75 -0.02 0.00 1.00 0.00 0.00 64.86 65.14 3nml h ILE 30 Cb 0.96 0.61 -0.03 0.00 -0.74 0.00 0.00 36.82 37.62 3nml h ILE 30 CO 0.09 0.29 0.27 -0.09 0.00 0.00 0.00 178.15 178.71 3nml h ARG 31 N 0.83 0.83 0.04 2.37 9.65 -0.95 -0.63 114.38 126.52 3nml h ARG 31 Ca 0.20 -0.12 0.01 0.00 -1.10 0.00 0.00 59.98 58.96 3nml h ARG 31 Cb 0.23 -0.15 -0.02 0.00 -1.39 0.00 0.00 29.97 28.64 3nml h ARG 31 CO -0.01 0.68 -0.11 1.25 2.80 0.00 0.00 179.97 184.58 3nml h LEU 32 N 0.78 -0.31 -1.52 3.80 5.85 -0.76 0.82 115.31 123.98 3nml h LEU 32 Ca 0.20 0.04 -0.05 0.00 0.84 0.00 0.00 57.88 58.91 3nml h LEU 32 Cb 0.12 0.12 -0.01 0.00 0.37 0.00 0.00 40.66 41.27 3nml h LEU 32 CO -0.02 -0.16 -0.24 -0.26 -0.34 0.00 0.00 178.44 177.41 3nml h PHE 33 N -0.21 0.00 0.03 1.25 0.04 -0.86 0.62 116.94 117.81 3nml h PHE 33 Ca 0.03 0.00 -0.17 0.00 2.80 0.00 0.00 57.97 60.62 3nml h PHE 33 Cb 0.24 0.00 0.02 0.00 2.20 0.00 0.00 35.95 38.40 3nml h PHE 33 CO -0.15 0.24 -0.70 -0.22 -0.60 0.00 0.00 178.31 176.88 3nml h LYS 34 N 0.00 0.42 0.05 1.51 3.64 -0.79 -3.06 116.57 118.34 3nml h LYS 34 Ca -0.00 -0.49 -0.23 0.00 -1.27 0.00 0.00 60.65 58.65 3nml h LYS 34 Cb 0.52 0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 32.48 3nml h LYS 34 CO 0.03 1.16 -1.06 0.77 -2.27 0.00 0.00 179.45 178.08 3nml h SER 35 N -0.10 0.30 -2.30 4.20 0.02 -0.64 -3.39 113.55 111.63 3nml h SER 35 Ca -0.10 -0.29 -0.58 0.00 -0.84 0.00 0.00 61.79 59.98 3nml h SER 35 Cb 1.43 -0.09 -0.39 0.00 0.14 0.00 0.00 62.40 63.49 3nml h SER 35 CO 0.14 1.17 -0.96 1.41 -1.14 0.00 0.00 176.83 177.44 3nml n HIS 36 N -3.55 -0.10 0.31 3.45 8.25 0.19 -4.99 115.22 118.78 3nml n HIS 36 Ca -0.05 -3.53 0.17 0.00 -0.26 0.00 0.00 57.72 54.05 3nml n HIS 36 Cb 0.92 -0.06 1.01 0.00 1.12 0.00 0.00 29.99 32.99 3nml n HIS 36 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 3nml h PRO 37 N 5.00 0.00 0.00 -0.41 0.11 -1.72 -0.61 132.00 134.37 3nml h PRO 37 Ca 0.19 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.30 3nml h PRO 37 Cb 0.87 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.98 3nml h PRO 37 CO 0.46 0.00 -0.03 1.05 -0.21 0.00 0.00 178.00 179.27 3nml h GLU 38 N 0.00 0.00 0.00 1.05 9.09 -1.92 -1.54 114.58 121.26 3nml h GLU 38 Ca -0.00 0.00 -0.05 0.00 0.05 0.00 0.00 59.36 59.36 3nml h GLU 38 Cb 0.00 0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 27.09 3nml h GLU 38 CO 0.00 0.03 -0.23 1.79 0.05 0.00 0.00 179.01 180.64 3nml h THR 39 N 0.00 0.72 -0.15 -1.06 1.35 -1.44 -2.75 112.91 109.58 3nml h THR 39 Ca -0.00 -0.98 -0.02 0.00 -0.55 0.00 0.00 66.41 64.86 3nml h THR 39 Cb 0.09 1.61 -0.01 0.00 -1.73 0.00 0.00 68.15 68.11 3nml h THR 39 CO 0.00 0.23 -0.01 0.25 -0.25 0.00 0.00 175.52 175.74 3nml h LEU 40 N 0.00 0.20 -0.59 3.87 5.85 -1.45 -2.24 115.31 120.95 3nml h LEU 40 Ca -0.00 -0.02 0.00 0.00 0.84 0.00 0.00 57.88 58.70 3nml h LEU 40 Cb 0.59 -0.05 0.00 0.00 0.37 0.00 0.00 40.66 41.57 3nml h LEU 40 CO 0.03 0.25 0.00 -0.62 -0.34 0.00 0.00 178.44 177.76 3nml n GLU 41 N -4.40 0.15 0.09 1.25 -0.58 -1.04 -1.57 120.64 114.53 3nml n GLU 41 Ca -0.01 0.40 0.12 0.00 -0.42 0.00 0.00 57.16 57.26 3nml n GLU 41 Cb 0.17 -1.79 0.45 0.00 -0.57 0.00 0.00 31.44 29.70 3nml n GLU 41 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 3nml n LYS 42 N -2.07 0.17 -3.84 3.49 4.76 -0.84 -4.55 118.16 115.28 3nml n LYS 42 Ca 0.02 0.27 -0.34 0.00 -2.87 0.00 0.00 58.31 55.38 3nml n LYS 42 Cb 0.20 -1.75 -0.12 0.00 -1.84 0.00 0.00 35.03 31.52 3nml n LYS 42 CO 0.00 0.00 0.00 -0.06 -1.37 0.00 0.00 177.40 175.97 3nml s PHE 43 N -3.15 3.56 0.53 2.13 0.40 -0.61 -4.94 117.98 115.90 3nml s PHE 43 Ca 0.08 -2.68 0.24 0.00 -0.60 0.00 0.00 56.93 53.98 3nml s PHE 43 Cb 0.12 -3.12 1.40 0.00 0.51 0.00 0.00 43.02 41.93 3nml s PHE 43 CO 0.47 -0.92 2.02 -0.44 0.70 0.00 0.00 175.22 177.05 3nml h ASP 44 N 7.62 0.00 1.19 1.36 3.32 -1.82 -0.14 116.42 127.94 3nml h ASP 44 Ca -0.08 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.97 3nml h ASP 44 Cb 1.01 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.56 3nml h ASP 44 CO 0.66 0.00 0.00 -2.11 -1.72 0.00 0.00 179.24 176.07 3nml n ARG 45 N -4.34 0.19 -0.00 3.56 1.85 -1.26 -3.74 116.66 112.91 3nml n ARG 45 Ca 0.07 0.22 0.02 0.00 -1.00 0.00 0.00 57.85 57.16 3nml n ARG 45 Cb 0.52 -1.75 -0.02 0.00 -1.05 0.00 0.00 32.46 30.17 3nml n ARG 45 CO 0.00 0.00 0.00 1.19 -0.01 0.00 0.00 177.63 178.81 3nml n PHE 46 N -2.08 0.00 0.48 2.89 3.72 -0.17 -4.77 117.46 117.53 3nml n PHE 46 Ca 0.05 0.00 0.09 0.00 -0.05 0.00 0.00 57.45 57.54 3nml n PHE 46 Cb 0.36 -0.00 0.39 0.00 -0.94 0.00 0.00 39.48 39.28 3nml n PHE 46 CO 0.00 0.00 0.00 0.36 -0.05 0.00 0.00 176.76 177.07 3nml n LYS 47 N -1.09 0.08 0.21 -1.08 2.85 -0.56 -1.23 118.16 117.33 3nml n LYS 47 Ca 0.01 0.31 0.12 0.00 -1.05 0.00 0.00 58.31 57.69 3nml n LYS 47 Cb 0.05 -1.64 0.19 0.00 -0.65 0.00 0.00 35.03 32.98 3nml n LYS 47 CO 0.00 0.00 0.00 1.12 -0.05 0.00 0.00 177.40 178.47 3nml h HIS 48 N 0.00 0.00 -2.63 5.58 2.07 -1.86 -3.45 115.15 114.86 3nml h HIS 48 Ca 0.00 0.00 -0.54 0.00 -2.85 0.00 0.00 60.37 56.98 3nml h HIS 48 Cb 0.31 0.00 -0.00 0.00 2.57 0.00 0.00 27.41 30.29 3nml h HIS 48 CO 0.00 0.00 1.06 -0.51 -3.07 0.00 0.00 177.93 175.41 3nml s LEU 49 N -6.03 4.34 -0.00 6.12 1.43 -0.36 -4.89 118.68 119.28 3nml s LEU 49 Ca 0.07 2.30 0.13 0.00 -1.03 0.00 0.00 54.13 55.60 3nml s LEU 49 Cb 0.06 -3.54 -0.14 0.00 0.03 0.00 0.00 46.19 42.60 3nml s LEU 49 CO 0.66 -0.91 0.51 0.29 0.23 0.00 0.00 176.35 177.14 3nml n LYS 50 N 6.73 2.66 -3.96 1.70 5.02 -1.26 -4.98 118.16 124.07 3nml n LYS 50 Ca 0.17 -0.01 -0.09 0.00 -2.02 0.00 0.00 58.31 56.36 3nml n LYS 50 Cb 0.42 -1.11 -0.09 0.00 -0.02 0.00 0.00 35.03 34.23 3nml n LYS 50 CO 0.00 0.00 0.00 0.95 -0.52 0.00 0.00 177.40 177.83 3nml s THR 51 N -2.24 0.15 0.30 -0.18 -4.23 -1.26 -5.04 115.64 103.15 3nml s THR 51 Ca 0.04 -1.26 0.04 0.00 -1.18 0.00 0.00 61.69 59.33 3nml s THR 51 Cb 0.09 -1.07 0.30 0.00 1.34 0.00 0.00 72.50 73.16 3nml s THR 51 CO 0.52 -0.70 1.83 -0.08 -0.54 0.00 0.00 174.62 175.65 3nml h GLU 52 N 3.46 0.86 -0.64 3.99 4.81 -1.98 -1.29 114.58 123.79 3nml h GLU 52 Ca -0.33 -0.05 -0.06 0.00 -0.13 0.00 0.00 59.36 58.79 3nml h GLU 52 Cb 1.18 -0.19 -0.03 0.00 0.63 0.00 0.00 28.75 30.34 3nml h GLU 52 CO 0.54 0.57 0.16 0.00 -0.73 0.00 0.00 179.01 179.55 3nml h ALA 53 N 1.57 0.84 -0.91 2.92 0.00 -1.99 0.13 119.26 121.83 3nml h ALA 53 Ca 0.51 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 55.19 3nml h ALA 53 Cb 0.63 -0.24 -0.04 0.00 0.00 0.00 0.00 17.79 18.13 3nml h ALA 53 CO -0.28 0.55 0.59 0.93 0.00 0.00 0.00 179.25 181.04 3nml h GLU 54 N 0.94 1.21 -0.73 0.00 5.08 -1.77 -2.02 114.58 117.30 3nml h GLU 54 Ca 0.20 -0.09 -0.05 0.00 -1.00 0.00 0.00 59.36 58.42 3nml h GLU 54 Cb 0.36 -0.27 -0.03 0.00 0.50 0.00 0.00 28.75 29.31 3nml h GLU 54 CO 0.00 0.82 0.27 0.52 -1.00 0.00 0.00 179.01 179.62 3nml h MET 55 N 1.24 1.11 -0.50 2.33 2.86 -0.33 -2.60 114.93 119.05 3nml h MET 55 Ca 0.33 -0.22 -0.01 0.00 -2.06 0.00 0.00 59.70 57.74 3nml h MET 55 Cb -0.11 -0.17 -0.02 0.00 0.06 0.00 0.00 31.60 31.35 3nml h MET 55 CO -0.07 0.93 0.27 -0.22 1.06 0.00 0.00 176.91 178.88 3nml h LYS 56 N 1.06 0.68 -0.00 1.72 1.63 -0.33 -1.56 116.57 119.78 3nml h LYS 56 Ca 0.24 -0.07 0.00 0.00 -0.85 0.00 0.00 60.65 59.97 3nml h LYS 56 Cb 0.25 -0.14 0.00 0.00 -0.60 0.00 0.00 32.23 31.74 3nml h LYS 56 CO -0.01 0.51 -0.10 0.00 -3.45 0.00 0.00 179.45 176.39 3nml n ALA 57 N -2.46 2.65 -2.57 5.00 0.00 -0.80 -4.79 120.51 117.54 3nml n ALA 57 Ca 0.04 -0.19 -0.43 0.00 0.00 0.00 0.00 53.44 52.87 3nml n ALA 57 Cb 0.10 -1.39 -0.02 0.00 0.00 0.00 0.00 19.45 18.14 3nml n ALA 57 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 3nml s SER 58 N -2.76 6.51 0.38 0.00 0.15 -0.59 -4.88 113.70 112.52 3nml s SER 58 Ca 0.21 0.32 0.09 0.00 0.70 0.00 0.00 55.95 57.27 3nml s SER 58 Cb 0.19 -2.55 0.75 0.00 -1.71 0.00 0.00 66.02 62.71 3nml s SER 58 CO 0.52 -1.39 1.90 -0.33 1.20 0.00 0.00 173.24 175.15 3nml h GLU 59 N 9.54 0.27 -0.63 5.44 4.39 -1.87 -2.92 114.58 128.80 3nml h GLU 59 Ca -0.24 -0.06 -0.07 0.00 0.34 0.00 0.00 59.36 59.33 3nml h GLU 59 Cb 1.06 -0.04 -0.03 0.00 -0.10 0.00 0.00 28.75 29.65 3nml h GLU 59 CO 1.15 0.40 0.13 0.22 -1.16 0.00 0.00 179.01 179.76 3nml h ASP 60 N 0.26 0.95 -0.55 1.42 3.58 -1.96 -2.08 116.42 118.04 3nml h ASP 60 Ca 0.05 -0.20 -0.03 0.00 0.42 0.00 0.00 57.03 57.27 3nml h ASP 60 Cb 0.38 -0.25 -0.03 0.00 1.72 0.00 0.00 39.33 41.15 3nml h ASP 60 CO 0.02 0.93 0.24 0.25 -2.88 0.00 0.00 179.24 177.80 3nml h LEU 61 N 0.95 0.78 -0.39 2.28 5.85 -1.86 -0.97 115.31 121.95 3nml h LEU 61 Ca 0.20 -0.10 -0.03 0.00 0.84 0.00 0.00 57.88 58.79 3nml h LEU 61 Cb 0.37 -0.20 -0.02 0.00 0.37 0.00 0.00 40.66 41.18 3nml h LEU 61 CO 0.00 0.70 0.13 0.11 -0.34 0.00 0.00 178.44 179.04 3nml h LYS 62 N 0.84 0.61 -0.77 1.25 1.57 -1.27 -0.30 116.57 118.50 3nml h LYS 62 Ca 0.20 -0.13 0.02 0.00 -1.87 0.00 0.00 60.65 58.87 3nml h LYS 62 Cb 0.16 -0.09 -0.04 0.00 0.08 0.00 0.00 32.23 32.34 3nml h LYS 62 CO -0.02 0.61 0.50 0.87 -0.57 0.00 0.00 179.45 180.84 3nml h LYS 63 N 0.49 0.98 0.00 3.15 1.57 -1.00 -1.71 116.57 120.05 3nml h LYS 63 Ca 0.13 -0.06 -0.13 0.00 -1.87 0.00 0.00 60.65 58.72 3nml h LYS 63 Cb 0.25 -0.22 -0.02 0.00 0.08 0.00 0.00 32.23 32.32 3nml h LYS 63 CO -0.00 0.65 -0.61 -1.49 -0.57 0.00 0.00 179.45 177.42 3nml h TRP 64 N 1.01 0.00 -0.80 -1.35 4.06 -0.98 -1.70 115.95 116.19 3nml h TRP 64 Ca 0.29 0.00 0.06 0.00 2.06 0.00 0.00 58.89 61.30 3nml h TRP 64 Cb -0.08 0.00 -0.06 0.00 -1.00 0.00 0.00 29.16 28.02 3nml h TRP 64 CO -0.02 0.61 0.48 0.78 -3.56 0.00 0.00 178.44 176.73 3nml h GLY 65 N 1.90 1.19 0.96 1.49 0.00 -0.41 -1.32 103.07 106.89 3nml h GLY 65 Ca -0.01 -0.34 -0.05 0.00 0.00 0.00 0.00 47.33 46.94 3nml h GLY 65 CO 0.08 0.22 0.10 -2.08 0.00 0.00 0.00 176.54 174.86 3nml h VAL 66 N 0.87 1.24 -0.43 4.60 2.07 -0.57 -1.60 116.25 122.42 3nml h VAL 66 Ca 0.35 -0.84 0.06 0.00 0.82 0.00 0.00 66.70 67.09 3nml h VAL 66 Cb 0.19 0.93 -0.05 0.00 -1.52 0.00 0.00 31.29 30.83 3nml h VAL 66 CO -0.18 0.30 0.14 0.74 0.02 0.00 0.00 177.57 178.59 3nml h THR 67 N 0.60 0.84 0.05 2.57 2.02 -0.68 0.11 112.91 118.41 3nml h THR 67 Ca 0.14 -0.10 -0.00 0.00 0.77 0.00 0.00 66.41 67.21 3nml h THR 67 Cb 0.34 0.52 0.00 0.00 -1.74 0.00 0.00 68.15 67.27 3nml h THR 67 CO 0.00 0.05 -0.02 0.58 0.37 0.00 0.00 175.52 176.51 3nml h VAL 68 N 0.30 1.12 0.00 3.16 2.07 -1.20 -2.91 116.25 118.80 3nml h VAL 68 Ca 0.21 -0.57 -0.11 0.00 0.82 0.00 0.00 66.70 67.05 3nml h VAL 68 Cb 0.21 1.50 -0.02 0.00 -1.52 0.00 0.00 31.29 31.47 3nml h VAL 68 CO -0.22 0.14 -0.50 -0.07 0.02 0.00 0.00 177.57 176.94 3nml h LEU 69 N -0.31 0.00 -0.46 2.57 3.38 -1.04 -0.81 115.31 118.64 3nml h LEU 69 Ca -0.01 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.91 3nml h LEU 69 Cb 0.28 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.01 3nml h LEU 69 CO 0.01 0.50 0.10 0.74 0.09 0.00 0.00 178.44 179.89 3nml h THR 70 N 0.00 1.24 -0.40 0.22 2.02 -0.80 0.14 112.91 115.33 3nml h THR 70 Ca -0.01 -0.85 -0.08 0.00 0.77 0.00 0.00 66.41 66.24 3nml h THR 70 Cb 1.01 0.90 -0.01 0.00 -1.74 0.00 0.00 68.15 68.31 3nml h THR 70 CO 0.07 0.30 -0.06 0.00 0.37 0.00 0.00 175.52 176.20 3nml h ALA 71 N 0.97 0.55 -0.58 6.16 0.00 -1.26 -2.71 119.26 122.40 3nml h ALA 71 Ca 0.14 -0.30 -0.09 0.00 0.00 0.00 0.00 54.91 54.67 3nml h ALA 71 Cb 0.35 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.97 3nml h ALA 71 CO 0.00 0.39 0.01 1.25 0.00 0.00 0.00 179.25 180.90 3nml h LEU 72 N 0.57 0.97 -0.71 0.00 5.85 -0.96 -2.22 115.31 118.81 3nml h LEU 72 Ca 0.11 -0.26 -0.02 0.00 0.84 0.00 0.00 57.88 58.54 3nml h LEU 72 Cb 0.57 -0.26 -0.03 0.00 0.37 0.00 0.00 40.66 41.31 3nml h LEU 72 CO 0.03 1.02 0.37 1.23 -0.34 0.00 0.00 178.44 180.75 3nml h GLY 73 N 1.00 1.08 1.30 3.75 0.00 -0.66 -0.82 103.07 108.71 3nml h GLY 73 Ca 0.17 -0.51 -0.06 0.00 0.00 0.00 0.00 47.33 46.93 3nml h GLY 73 CO 0.03 0.49 0.11 0.00 0.00 0.00 0.00 176.54 177.17 3nml h ALA 74 N 1.18 1.15 0.05 3.60 0.00 -1.25 -1.84 119.26 122.16 3nml h ALA 74 Ca 0.25 -0.22 -0.00 0.00 0.00 0.00 0.00 54.91 54.93 3nml h ALA 74 Cb 0.07 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.64 3nml h ALA 74 CO -0.04 0.57 -0.03 0.82 0.00 0.00 0.00 179.25 180.58 3nml h ILE 75 N 0.84 1.07 -0.78 0.00 2.04 -0.76 -3.19 117.51 116.73 3nml h ILE 75 Ca 0.18 -0.40 0.00 0.00 1.00 0.00 0.00 64.86 65.64 3nml h ILE 75 Cb 0.34 1.34 -0.04 0.00 -0.74 0.00 0.00 36.82 37.71 3nml h ILE 75 CO 0.00 0.10 0.49 -0.07 0.00 0.00 0.00 178.15 178.67 3nml h LEU 76 N -0.25 0.91 -1.83 1.44 3.38 -0.95 -1.67 115.31 116.35 3nml h LEU 76 Ca -0.01 -0.04 0.00 0.00 0.09 0.00 0.00 57.88 57.92 3nml h LEU 76 Cb 0.22 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 40.74 3nml h LEU 76 CO 0.01 0.68 0.00 0.11 0.09 0.00 0.00 178.44 179.34 3nml h LYS 77 N 1.07 0.00 0.00 1.13 1.57 -1.33 -1.19 116.57 117.82 3nml h LYS 77 Ca 0.28 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.06 3nml h LYS 77 Cb -0.08 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.23 3nml h LYS 77 CO -0.06 0.00 0.00 1.63 -0.57 0.00 0.00 179.45 180.45 3nml n LYS 78 N -2.81 0.30 -3.99 3.15 4.76 -0.63 -4.93 118.16 114.02 3nml n LYS 78 Ca -0.01 0.02 -0.27 0.00 -2.87 0.00 0.00 58.31 55.18 3nml n LYS 78 Cb 0.17 -1.50 -0.02 0.00 -1.84 0.00 0.00 35.03 31.84 3nml n LYS 78 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 3nml n LYS 79 N -1.34 -3.38 0.00 1.97 5.02 -0.45 -1.50 118.16 118.49 3nml n LYS 79 Ca 0.12 0.41 0.00 0.00 -2.02 0.00 0.00 58.31 56.82 3nml n LYS 79 Cb 0.26 -4.65 0.00 0.00 -0.02 0.00 0.00 35.03 30.61 3nml n LYS 79 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3nml n GLY 80 N -1.89 3.42 2.52 0.72 0.00 -1.26 -4.95 105.19 103.75 3nml n GLY 80 Ca -0.24 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.38 3nml n GLY 80 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 3nml n HIS 81 N -1.93 2.63 -1.15 1.61 8.25 -0.56 -4.60 115.22 119.47 3nml n HIS 81 Ca 0.00 -2.79 0.07 0.00 -0.26 0.00 0.00 57.72 54.74 3nml n HIS 81 Cb 0.00 -1.78 0.20 0.00 1.12 0.00 0.00 29.99 29.53 3nml n HIS 81 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 3nml n HIS 82 N 1.70 0.47 -0.19 4.41 1.44 -1.26 -4.73 115.22 117.06 3nml n HIS 82 Ca 0.59 -1.08 -0.00 0.00 -2.01 0.00 0.00 57.72 55.22 3nml n HIS 82 Cb 0.26 -0.26 0.10 0.00 0.12 0.00 0.00 29.99 30.20 3nml n HIS 82 CO 0.00 0.00 0.00 1.49 -2.81 0.00 0.00 176.34 175.02 3nml h GLU 83 N 0.86 0.32 -0.61 -1.40 4.57 -1.99 -0.54 114.58 115.78 3nml h GLU 83 Ca 0.03 -0.02 -0.09 0.00 -1.18 0.00 0.00 59.36 58.10 3nml h GLU 83 Cb 1.24 -0.07 -0.02 0.00 -0.16 0.00 0.00 28.75 29.74 3nml h GLU 83 CO 0.13 0.21 0.02 0.00 -1.18 0.00 0.00 179.01 178.18 3nml h ALA 84 N 1.43 0.82 -0.10 2.92 0.00 -2.00 -2.83 119.26 119.50 3nml h ALA 84 Ca 0.30 -0.30 -0.09 0.00 0.00 0.00 0.00 54.91 54.81 3nml h ALA 84 Cb 0.41 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 3nml h ALA 84 CO -0.34 0.65 -0.36 0.93 0.00 0.00 0.00 179.25 180.13 3nml h GLU 85 N 0.97 0.21 0.00 0.00 3.07 -1.76 -3.08 114.58 113.98 3nml h GLU 85 Ca 0.17 -0.09 -0.03 0.00 -0.50 0.00 0.00 59.36 58.91 3nml h GLU 85 Cb 0.54 -0.01 -0.00 0.00 -0.84 0.00 0.00 28.75 28.44 3nml h GLU 85 CO 0.03 0.55 -0.16 -0.07 -1.40 0.00 0.00 179.01 177.95 3nml h LEU 86 N 0.18 0.00 0.36 1.33 3.38 -0.90 -3.34 115.31 116.32 3nml h LEU 86 Ca 0.02 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.98 3nml h LEU 86 Cb 0.72 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.46 3nml h LEU 86 CO 0.05 0.16 -0.29 0.11 0.09 0.00 0.00 178.44 178.57 3nml h LYS 87 N 0.00 -0.63 -0.07 1.13 1.57 -1.41 0.17 116.57 117.33 3nml h LYS 87 Ca -0.00 0.04 -0.11 0.00 -1.87 0.00 0.00 60.65 58.71 3nml h LYS 87 Cb 1.03 0.14 -0.01 0.00 0.08 0.00 0.00 32.23 33.47 3nml h LYS 87 CO 0.02 -0.42 -0.45 -1.00 -0.57 0.00 0.00 179.45 177.03 3nml h PRO 88 N -0.65 0.15 -0.21 3.15 0.13 -1.74 -2.10 132.00 130.73 3nml h PRO 88 Ca -0.03 -0.08 -0.06 0.00 -0.87 0.00 0.00 66.00 64.97 3nml h PRO 88 Cb 0.57 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.69 3nml h PRO 88 CO -0.01 0.58 -0.09 1.25 -0.23 0.00 0.00 178.00 179.50 3nml h LEU 89 N 0.13 0.45 -0.57 1.56 5.85 -1.62 -1.98 115.31 119.13 3nml h LEU 89 Ca 0.01 -0.40 0.02 0.00 0.84 0.00 0.00 57.88 58.34 3nml h LEU 89 Cb 0.85 -0.12 -0.03 0.00 0.37 0.00 0.00 40.66 41.72 3nml h LEU 89 CO 0.07 0.75 0.36 0.00 -0.34 0.00 0.00 178.44 179.27 3nml h ALA 90 N 0.71 0.73 -0.16 1.25 0.00 -0.64 0.55 119.26 121.69 3nml h ALA 90 Ca 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 54.91 54.97 3nml h ALA 90 Cb 0.58 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 18.15 3nml h ALA 90 CO 0.03 0.10 -0.06 1.96 0.00 0.00 0.00 179.25 181.28 3nml h GLN 91 N 0.71 -0.02 -0.03 0.00 1.08 -1.28 -0.01 115.11 115.56 3nml h GLN 91 Ca 0.22 0.00 -0.22 0.00 -1.45 0.00 0.00 58.65 57.20 3nml h GLN 91 Cb -0.02 0.01 0.02 0.00 -0.05 0.00 0.00 27.48 27.43 3nml h GLN 91 CO -0.08 -0.02 -0.85 0.66 -0.95 0.00 0.00 178.83 177.60 3nml h SER 92 N -0.02 0.80 0.67 1.46 4.64 -1.22 -2.47 113.55 117.42 3nml h SER 92 Ca 0.08 -0.72 -0.18 0.00 -0.47 0.00 0.00 61.79 60.50 3nml h SER 92 Cb 0.15 -0.24 -0.02 0.00 -0.31 0.00 0.00 62.40 61.98 3nml h SER 92 CO -0.18 1.41 -0.84 0.45 -0.87 0.00 0.00 176.83 176.80 3nml h HIS 93 N 0.27 0.16 -0.04 4.77 3.86 -0.83 -0.54 115.15 122.80 3nml h HIS 93 Ca -0.10 -0.09 -0.07 0.00 -1.16 0.00 0.00 60.37 58.96 3nml h HIS 93 Cb 1.51 -0.02 0.00 0.00 1.06 0.00 0.00 27.41 29.97 3nml h HIS 93 CO 0.11 0.89 -0.23 0.00 0.86 0.00 0.00 177.93 179.56 3nml h ALA 94 N 1.08 0.09 0.00 2.45 0.00 -1.09 0.13 119.26 121.92 3nml h ALA 94 Ca -0.03 -0.42 -0.03 0.00 0.00 0.00 0.00 54.91 54.43 3nml h ALA 94 Cb 1.46 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 19.24 3nml h ALA 94 CO 0.12 0.09 -1.88 0.25 0.00 0.00 0.00 179.25 177.83 3nml n THR 95 N -4.52 0.13 -0.01 0.00 -2.24 -0.93 -4.00 114.28 102.71 3nml n THR 95 Ca -0.09 -0.45 -0.04 0.00 -2.27 0.00 0.00 64.05 61.20 3nml n THR 95 Cb 0.46 0.01 -0.01 0.00 -2.10 0.00 0.00 70.33 68.69 3nml n THR 95 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 3nml n LYS 96 N -2.19 0.22 0.19 -0.78 4.76 -0.55 -4.74 118.16 115.07 3nml n LYS 96 Ca -0.06 0.09 0.07 0.00 -2.87 0.00 0.00 58.31 55.54 3nml n LYS 96 Cb 0.54 -0.88 0.25 0.00 -1.84 0.00 0.00 35.03 33.09 3nml n LYS 96 CO 0.00 0.00 0.00 0.45 -1.37 0.00 0.00 177.40 176.48 3nml h HIS 97 N -0.41 0.00 -5.63 2.13 3.86 -1.31 -3.48 115.15 110.31 3nml h HIS 97 Ca -0.01 0.00 -0.30 0.00 -1.16 0.00 0.00 60.37 58.91 3nml h HIS 97 Cb 0.43 0.00 0.17 0.00 1.06 0.00 0.00 27.41 29.07 3nml h HIS 97 CO -0.17 0.32 -0.86 1.63 0.86 0.00 0.00 177.93 179.70 3nml n LYS 98 N -3.29 -2.66 -3.47 2.45 5.02 -0.44 -4.98 118.16 110.78 3nml n LYS 98 Ca 0.01 0.79 -0.41 0.00 -2.02 0.00 0.00 58.31 56.68 3nml n LYS 98 Cb 0.57 -5.52 -0.10 0.00 -0.02 0.00 0.00 35.03 29.96 3nml n LYS 98 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 3nml s ILE 99 N -3.41 5.24 0.67 -0.18 -1.09 0.34 -5.02 121.20 117.75 3nml s ILE 99 Ca 0.39 -0.22 -0.15 0.00 -2.23 0.00 0.00 60.65 58.44 3nml s ILE 99 Cb -0.07 -3.79 0.01 0.00 -1.58 0.00 0.00 42.46 37.03 3nml s ILE 99 CO 0.76 -0.10 1.15 -2.84 -1.23 0.00 0.00 174.94 172.68 3nml s PRO 100 N 1.82 2.62 0.47 2.79 0.02 -1.26 -4.71 135.00 136.75 3nml s PRO 100 Ca 0.08 1.54 0.14 0.00 0.02 0.00 0.00 61.00 62.78 3nml s PRO 100 Cb -0.17 -1.91 1.11 0.00 0.02 0.00 0.00 34.50 33.55 3nml s PRO 100 CO 0.11 -1.42 2.06 0.82 -0.33 0.00 0.00 177.00 178.24 3nml h ILE 101 N 0.02 0.96 -0.56 2.83 1.08 -1.44 0.06 117.51 120.46 3nml h ILE 101 Ca -0.47 -0.09 0.03 0.00 -0.39 0.00 0.00 64.86 63.94 3nml h ILE 101 Cb 1.26 0.69 -0.03 0.00 -3.07 0.00 0.00 36.82 35.67 3nml h ILE 101 CO 0.53 0.05 0.37 0.50 -0.69 0.00 0.00 178.15 178.91 3nml h LYS 102 N 0.26 0.64 0.00 2.37 1.63 -1.91 0.15 116.57 119.71 3nml h LYS 102 Ca 0.15 -0.04 -0.09 0.00 -0.85 0.00 0.00 60.65 59.82 3nml h LYS 102 Cb 0.26 -0.14 -0.01 0.00 -0.60 0.00 0.00 32.23 31.74 3nml h LYS 102 CO -0.03 0.42 -0.41 1.88 -3.45 0.00 0.00 179.45 177.86 3nml h TYR 103 N 0.66 0.00 -0.00 1.91 -1.99 -1.33 -1.09 116.97 115.13 3nml h TYR 103 Ca 0.22 0.00 -0.13 0.00 2.00 0.00 0.00 58.73 60.82 3nml h TYR 103 Cb 0.08 0.00 -0.02 0.00 2.00 0.00 0.00 36.73 38.79 3nml h TYR 103 CO -0.00 0.41 -0.62 -0.07 -0.00 0.00 0.00 178.16 177.88 3nml h LEU 104 N 0.00 0.00 -0.56 3.88 3.38 -0.67 -1.44 115.31 119.90 3nml h LEU 104 Ca -0.00 -0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.91 3nml h LEU 104 Cb 0.77 -0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.50 3nml h LEU 104 CO 0.05 0.62 0.14 -0.08 0.09 0.00 0.00 178.44 179.27 3nml h GLU 105 N 0.00 0.89 -0.79 1.13 4.81 -0.17 -0.88 114.58 119.57 3nml h GLU 105 Ca -0.01 -0.21 0.03 0.00 -0.13 0.00 0.00 59.36 59.04 3nml h GLU 105 Cb 1.10 -0.12 -0.05 0.00 0.63 0.00 0.00 28.75 30.31 3nml h GLU 105 CO 0.08 0.83 0.51 0.74 -0.73 0.00 0.00 179.01 180.44 3nml h PHE 106 N 0.79 0.96 -0.03 0.92 0.04 -0.76 -1.35 116.94 117.51 3nml h PHE 106 Ca 0.18 0.02 -0.15 0.00 2.80 0.00 0.00 57.97 60.82 3nml h PHE 106 Cb 0.33 -0.32 -0.01 0.00 2.20 0.00 0.00 35.95 38.15 3nml h PHE 106 CO 0.02 0.57 -0.67 0.97 -0.60 0.00 0.00 178.31 178.60 3nml h ILE 107 N 1.01 1.44 -0.82 -0.55 2.10 -1.17 -1.88 117.51 117.63 3nml h ILE 107 Ca 0.31 -2.20 0.03 0.00 1.08 0.00 0.00 64.86 64.08 3nml h ILE 107 Cb -0.03 2.16 -0.05 0.00 -1.09 0.00 0.00 36.82 37.82 3nml h ILE 107 CO -0.10 0.64 0.53 0.28 -1.08 0.00 0.00 178.15 178.42 3nml h SER 108 N 0.10 0.89 -0.42 2.19 0.02 -0.63 -0.07 113.55 115.62 3nml h SER 108 Ca -0.01 -0.01 -0.08 0.00 -0.84 0.00 0.00 61.79 60.85 3nml h SER 108 Cb 1.20 -0.20 -0.02 0.00 0.14 0.00 0.00 62.40 63.52 3nml h SER 108 CO 0.10 0.61 -0.02 -0.33 -1.14 0.00 0.00 176.83 176.06 3nml h GLU 109 N 1.04 0.83 -0.42 3.45 5.08 -0.90 -1.85 114.58 121.81 3nml h GLU 109 Ca 0.32 -0.24 -0.10 0.00 -1.00 0.00 0.00 59.36 58.35 3nml h GLU 109 Cb -0.01 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.13 3nml h GLU 109 CO -0.11 0.85 -0.13 0.00 -1.00 0.00 0.00 179.01 178.62 3nml h ALA 110 N 1.21 0.98 -0.15 3.43 0.00 -0.67 -1.00 119.26 123.06 3nml h ALA 110 Ca 0.15 -0.32 -0.01 0.00 0.00 0.00 0.00 54.91 54.72 3nml h ALA 110 Cb 0.49 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.10 3nml h ALA 110 CO 0.02 0.60 0.06 0.82 0.00 0.00 0.00 179.25 180.76 3nml h ILE 111 N 0.69 1.16 -0.78 0.00 2.04 -0.67 -1.49 117.51 118.46 3nml h ILE 111 Ca 0.11 -0.48 -0.04 0.00 1.00 0.00 0.00 64.86 65.46 3nml h ILE 111 Cb 0.61 1.19 -0.04 0.00 -0.74 0.00 0.00 36.82 37.85 3nml h ILE 111 CO 0.04 0.15 0.34 0.40 0.00 0.00 0.00 178.15 179.08 3nml h ILE 112 N 0.09 1.26 -0.46 -0.67 2.04 -1.23 -0.93 117.51 117.61 3nml h ILE 112 Ca 0.05 -0.77 0.01 0.00 1.00 0.00 0.00 64.86 65.15 3nml h ILE 112 Cb 0.18 0.30 -0.02 0.00 -0.74 0.00 0.00 36.82 36.54 3nml h ILE 112 CO -0.00 0.32 0.30 -0.74 0.00 0.00 0.00 178.15 178.02 3nml h HIS 113 N 1.12 0.56 -0.27 1.37 2.76 -0.98 -0.85 115.15 118.86 3nml h HIS 113 Ca 0.26 0.01 -0.16 0.00 -2.20 0.00 0.00 60.37 58.29 3nml h HIS 113 Cb 0.17 -0.19 -0.01 0.00 1.55 0.00 0.00 27.41 28.94 3nml h HIS 113 CO 0.02 0.34 -0.48 0.28 -1.30 0.00 0.00 177.93 176.79 3nml h VAL 114 N 0.60 1.29 -0.68 5.26 2.07 -0.94 -1.42 116.25 122.44 3nml h VAL 114 Ca 0.17 -1.68 -0.07 0.00 0.82 0.00 0.00 66.70 65.95 3nml h VAL 114 Cb -0.05 1.60 -0.03 0.00 -1.52 0.00 0.00 31.29 31.29 3nml h VAL 114 CO -0.05 0.54 0.15 -0.07 0.02 0.00 0.00 177.57 178.16 3nml h LEU 115 N 0.58 1.02 -0.69 2.57 3.38 -0.97 -0.76 115.31 120.44 3nml h LEU 115 Ca 0.03 -0.22 -0.09 0.00 0.09 0.00 0.00 57.88 57.69 3nml h LEU 115 Cb 1.04 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 41.50 3nml h LEU 115 CO 0.10 0.99 -0.01 -0.74 0.09 0.00 0.00 178.44 178.87 3nml h HIS 116 N 1.02 1.09 -0.04 1.13 2.76 -0.86 -0.26 115.15 119.99 3nml h HIS 116 Ca 0.21 -0.18 -0.25 0.00 -2.20 0.00 0.00 60.37 57.95 3nml h HIS 116 Cb 0.37 -0.29 0.01 0.00 1.55 0.00 0.00 27.41 29.06 3nml h HIS 116 CO 0.03 0.97 -0.95 0.66 -1.30 0.00 0.00 177.93 177.34 3nml h SER 117 N 0.92 0.83 1.14 3.26 4.64 -0.99 -3.21 113.55 120.13 3nml h SER 117 Ca 0.16 -0.63 0.00 0.00 -0.47 0.00 0.00 61.79 60.86 3nml h SER 117 Cb 0.55 -0.25 0.00 0.00 -0.31 0.00 0.00 62.40 62.38 3nml h SER 117 CO 0.03 1.43 -0.76 0.03 -0.87 0.00 0.00 176.83 176.68 3nml h ARG 118 N 0.40 0.00 -1.67 4.77 3.08 -1.02 -3.40 114.38 116.54 3nml h ARG 118 Ca -0.10 0.00 -0.46 0.00 0.07 0.00 0.00 59.98 59.49 3nml h ARG 118 Cb 1.59 0.00 -0.40 0.00 0.08 0.00 0.00 29.97 31.23 3nml h ARG 118 CO 0.18 0.00 -1.10 0.72 -1.07 0.00 0.00 179.97 178.70 3nml n HIS 119 N -2.65 1.18 -0.29 3.04 8.25 -0.12 -4.95 115.22 119.68 3nml n HIS 119 Ca 0.01 -3.45 0.14 0.00 -0.26 0.00 0.00 57.72 54.16 3nml n HIS 119 Cb 0.53 -0.39 0.38 0.00 1.12 0.00 0.00 29.99 31.63 3nml n HIS 119 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 3nml h PRO 120 N 2.97 0.65 0.00 -0.41 0.13 -1.74 0.31 132.00 133.91 3nml h PRO 120 Ca 0.05 -0.04 -0.06 0.00 -0.87 0.00 0.00 66.00 65.08 3nml h PRO 120 Cb 0.98 -0.15 -0.01 0.00 0.13 0.00 0.00 31.00 31.96 3nml h PRO 120 CO 0.56 0.43 -0.31 0.78 -0.23 0.00 0.00 178.00 179.24 3nml h GLY 121 N 0.67 0.00 -0.71 1.56 0.00 -1.92 -3.20 103.07 99.46 3nml h GLY 121 Ca 0.49 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.82 3nml h GLY 121 CO -0.25 0.00 0.00 0.70 0.00 0.00 0.00 176.54 176.99 3nml n ASN 122 N -3.32 2.84 -2.92 0.19 3.02 -0.68 -4.68 115.26 109.71 3nml n ASN 122 Ca 0.01 -2.63 -0.13 0.00 -0.03 0.00 0.00 54.58 51.79 3nml n ASN 122 Cb 0.54 -0.34 0.01 0.00 -0.61 0.00 0.00 39.78 39.39 3nml n ASN 122 CO 0.00 0.00 0.00 0.33 -2.62 0.00 0.00 177.26 174.97 3nml n PHE 123 N -0.60 0.24 -0.35 3.10 7.35 0.01 -4.72 117.46 122.50 3nml n PHE 123 Ca 0.13 -3.20 0.00 0.00 -0.76 0.00 0.00 57.45 53.62 3nml n PHE 123 Cb 0.59 -0.17 0.00 0.00 0.35 0.00 0.00 39.48 40.25 3nml n PHE 123 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 3nml n GLY 124 N 0.10 -0.80 0.33 7.13 0.00 -1.25 -4.60 105.19 106.10 3nml n GLY 124 Ca 0.16 -1.65 -0.03 0.00 0.00 0.00 0.00 46.02 44.50 3nml n GLY 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3nml h ALA 125 N -1.97 1.11 -0.32 4.61 0.00 -1.99 0.13 119.26 120.83 3nml h ALA 125 Ca 0.00 -0.05 -0.08 0.00 0.00 0.00 0.00 54.91 54.77 3nml h ALA 125 Cb 0.00 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.44 3nml h ALA 125 CO 0.00 0.48 -0.13 -0.44 0.00 0.00 0.00 179.25 179.17 3nml h ASP 126 N 1.16 0.67 -0.40 0.00 3.32 -1.99 -1.29 116.42 117.88 3nml h ASP 126 Ca 0.33 -0.39 -0.14 0.00 0.02 0.00 0.00 57.03 56.84 3nml h ASP 126 Cb -0.10 -0.18 -0.01 0.00 0.22 0.00 0.00 39.33 39.25 3nml h ASP 126 CO -0.08 0.91 -0.29 0.00 -1.72 0.00 0.00 179.24 178.06 3nml h ALA 127 N 0.78 0.67 -0.72 3.45 0.00 -1.84 -1.57 119.26 120.04 3nml h ALA 127 Ca 0.08 -0.42 -0.01 0.00 0.00 0.00 0.00 54.91 54.56 3nml h ALA 127 Cb 0.64 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 18.25 3nml h ALA 127 CO 0.04 0.67 0.42 1.96 0.00 0.00 0.00 179.25 182.34 3nml h GLN 128 N 0.79 0.99 -0.81 0.00 4.20 -0.90 -1.04 115.11 118.33 3nml h GLN 128 Ca 0.09 -0.10 -0.04 0.00 0.06 0.00 0.00 58.65 58.66 3nml h GLN 128 Cb 0.87 -0.20 -0.04 0.00 0.30 0.00 0.00 27.48 28.41 3nml h GLN 128 CO 0.08 0.71 0.35 0.78 -0.67 0.00 0.00 178.83 180.08 3nml h GLY 129 N 0.98 1.28 0.93 3.46 0.00 -1.00 -0.38 103.07 108.33 3nml h GLY 129 Ca 0.26 -0.67 -0.09 0.00 0.00 0.00 0.00 47.33 46.82 3nml h GLY 129 CO -0.05 0.64 -0.16 0.00 0.00 0.00 0.00 176.54 176.97 3nml h ALA 130 N 1.19 0.43 -0.45 3.60 0.00 -1.03 -1.75 119.26 121.24 3nml h ALA 130 Ca 0.27 -0.34 -0.09 0.00 0.00 0.00 0.00 54.91 54.76 3nml h ALA 130 Cb 0.18 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 3nml h ALA 130 CO -0.03 0.34 -0.07 1.98 0.00 0.00 0.00 179.25 181.48 3nml h MET 131 N 0.41 0.79 -0.57 0.00 -1.53 -1.05 -1.14 114.93 111.83 3nml h MET 131 Ca 0.07 -0.24 -0.01 0.00 -3.44 0.00 0.00 59.70 56.08 3nml h MET 131 Cb 0.69 -0.08 -0.03 0.00 -0.55 0.00 0.00 31.60 31.64 3nml h MET 131 CO 0.05 0.84 0.32 -0.91 0.14 0.00 0.00 176.91 177.34 3nml h ASN 132 N 0.72 0.71 -0.51 1.39 2.35 -0.88 -0.92 115.58 118.44 3nml h ASN 132 Ca 0.13 -0.09 -0.05 0.00 -0.55 0.00 0.00 56.30 55.75 3nml h ASN 132 Cb 0.54 -0.18 -0.03 0.00 0.05 0.00 0.00 38.32 38.70 3nml h ASN 132 CO 0.03 0.59 0.15 0.11 -1.65 0.00 0.00 177.43 176.66 3nml h LYS 133 N 0.77 0.86 -0.25 0.81 1.57 -0.98 -0.49 116.57 118.86 3nml h LYS 133 Ca 0.20 -0.17 -0.16 0.00 -1.87 0.00 0.00 60.65 58.65 3nml h LYS 133 Cb 0.03 -0.13 -0.01 0.00 0.08 0.00 0.00 32.23 32.20 3nml h LYS 133 CO -0.03 0.76 -0.49 0.00 -0.57 0.00 0.00 179.45 179.12 3nml h ALA 134 N 1.34 0.66 0.00 3.86 0.00 -0.77 -1.02 119.26 123.33 3nml h ALA 134 Ca 0.18 -0.49 -0.20 0.00 0.00 0.00 0.00 54.91 54.41 3nml h ALA 134 Cb 0.28 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 3nml h ALA 134 CO -0.00 0.68 -0.88 -0.07 0.00 0.00 0.00 179.25 178.97 3nml h LEU 135 N 0.54 0.32 -0.64 0.00 3.38 -1.04 -2.16 115.31 115.71 3nml h LEU 135 Ca 0.03 -0.25 -0.10 0.00 0.09 0.00 0.00 57.88 57.65 3nml h LEU 135 Cb 1.04 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 41.67 3nml h LEU 135 CO 0.10 1.05 0.00 -0.08 0.09 0.00 0.00 178.44 179.61 3nml h GLU 136 N 0.14 1.07 -0.26 1.13 4.81 -0.95 -1.07 114.58 119.44 3nml h GLU 136 Ca -0.05 -0.33 -0.00 0.00 -0.13 0.00 0.00 59.36 58.85 3nml h GLU 136 Cb 1.51 -0.10 -0.01 0.00 0.63 0.00 0.00 28.75 30.78 3nml h GLU 136 CO 0.14 1.04 0.16 1.25 -0.73 0.00 0.00 179.01 180.86 3nml h LEU 137 N 0.97 0.30 -0.42 1.64 5.85 -1.06 -0.28 115.31 122.32 3nml h LEU 137 Ca 0.17 -0.04 0.07 0.00 0.84 0.00 0.00 57.88 58.92 3nml h LEU 137 Cb 0.55 -0.08 -0.06 0.00 0.37 0.00 0.00 40.66 41.44 3nml h LEU 137 CO 0.03 0.26 0.04 0.15 -0.34 0.00 0.00 178.44 178.58 3nml h PHE 138 N 0.33 0.06 -0.57 1.25 3.57 -1.22 -0.31 116.94 120.04 3nml h PHE 138 Ca 0.09 0.03 -0.07 0.00 3.53 0.00 0.00 57.97 61.55 3nml h PHE 138 Cb 0.01 0.04 -0.02 0.00 2.79 0.00 0.00 35.95 38.76 3nml h PHE 138 CO -0.05 -0.04 0.09 0.00 -2.23 0.00 0.00 178.31 176.08 3nml h ARG 139 N 0.16 0.95 -0.41 1.11 3.08 -0.78 -0.34 114.38 118.15 3nml h ARG 139 Ca 0.21 -0.25 -0.10 0.00 0.07 0.00 0.00 59.98 59.90 3nml h ARG 139 Cb 0.28 -0.11 -0.01 0.00 0.08 0.00 0.00 29.97 30.20 3nml h ARG 139 CO -0.30 0.91 -0.14 0.87 -1.07 0.00 0.00 179.97 180.23 3nml h LYS 140 N 0.84 0.82 -0.45 0.04 1.57 -0.76 -0.07 116.57 118.56 3nml h LYS 140 Ca 0.17 -0.33 -0.11 0.00 -1.87 0.00 0.00 60.65 58.51 3nml h LYS 140 Cb 0.42 -0.04 -0.02 0.00 0.08 0.00 0.00 32.23 32.68 3nml h LYS 140 CO 0.01 0.96 -0.15 -0.44 -0.57 0.00 0.00 179.45 179.26 3nml h ASP 141 N 0.63 0.85 0.27 0.86 3.32 -0.92 -1.42 116.42 120.01 3nml h ASP 141 Ca 0.10 -0.28 -0.17 0.00 0.02 0.00 0.00 57.03 56.69 3nml h ASP 141 Cb 0.69 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 40.00 3nml h ASP 141 CO 0.05 1.00 -0.69 -0.29 -1.72 0.00 0.00 179.24 177.59 3nml h ILE 142 N 0.75 1.38 -0.90 0.35 2.10 -0.94 -1.46 117.51 118.79 3nml h ILE 142 Ca 0.12 -2.09 0.01 0.00 1.08 0.00 0.00 64.86 63.98 3nml h ILE 142 Cb 0.66 2.07 -0.04 0.00 -1.09 0.00 0.00 36.82 38.42 3nml h ILE 142 CO 0.05 0.63 0.59 0.00 -1.08 0.00 0.00 178.15 178.34 3nml h ALA 143 N 1.00 1.14 -0.27 0.18 0.00 -0.85 0.49 119.26 120.94 3nml h ALA 143 Ca -0.02 -0.07 -0.08 0.00 0.00 0.00 0.00 54.91 54.74 3nml h ALA 143 Cb 1.25 -0.37 -0.01 0.00 0.00 0.00 0.00 17.79 18.66 3nml h ALA 143 CO 0.12 0.55 -0.17 0.00 0.00 0.00 0.00 179.25 179.74 3nml h ALA 144 N 1.33 1.19 -0.20 0.00 0.00 -0.95 -2.44 119.26 118.18 3nml h ALA 144 Ca 0.33 -0.30 -0.17 0.00 0.00 0.00 0.00 54.91 54.77 3nml h ALA 144 Cb -0.13 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 17.52 3nml h ALA 144 CO -0.07 0.52 -0.56 -0.22 0.00 0.00 0.00 179.25 178.92 3nml h LYS 145 N 0.44 0.62 -0.52 0.00 1.63 -0.53 -0.41 116.57 117.81 3nml h LYS 145 Ca 0.08 -0.40 0.08 0.00 -0.85 0.00 0.00 60.65 59.55 3nml h LYS 145 Cb 0.56 0.05 -0.06 0.00 -0.60 0.00 0.00 32.23 32.18 3nml h LYS 145 CO 0.04 1.01 0.17 1.88 -3.45 0.00 0.00 179.45 179.10 3nml h TYR 146 N 0.48 0.29 -0.55 1.91 -1.99 -0.69 -1.05 116.97 115.37 3nml h TYR 146 Ca 0.01 0.03 -0.08 0.00 2.00 0.00 0.00 58.73 60.68 3nml h TYR 146 Cb 1.12 -0.05 -0.02 0.00 2.00 0.00 0.00 36.73 39.77 3nml h TYR 146 CO 0.05 0.08 0.01 0.87 -0.00 0.00 0.00 178.16 179.17 3nml h LYS 147 N 0.34 0.97 -0.54 4.88 1.79 -1.12 0.27 116.57 123.16 3nml h LYS 147 Ca 0.25 -0.30 0.02 0.00 -2.18 0.00 0.00 60.65 58.45 3nml h LYS 147 Cb 0.30 -0.09 -0.03 0.00 -1.58 0.00 0.00 32.23 30.83 3nml h LYS 147 CO -0.27 0.97 0.36 1.49 -1.08 0.00 0.00 179.45 180.91 3nml h GLU 148 N 0.85 0.63 0.00 3.15 4.81 -0.60 -0.35 114.58 123.07 3nml h GLU 148 Ca 0.16 -0.04 0.00 0.00 -0.13 0.00 0.00 59.36 59.35 3nml h GLU 148 Cb 0.52 -0.14 0.00 0.00 0.63 0.00 0.00 28.75 29.76 3nml h GLU 148 CO 0.03 0.42 0.00 1.28 -0.73 0.00 0.00 179.01 180.00 3nml n LEU 149 N -4.47 0.00 0.00 1.64 4.77 -0.44 -4.90 117.00 113.61 3nml n LEU 149 Ca 0.06 0.49 0.00 0.00 -0.03 0.00 0.00 56.01 56.53 3nml n LEU 149 Cb 0.11 -0.49 0.00 0.00 -2.33 0.00 0.00 43.42 40.71 3nml n LEU 149 CO 0.35 -0.06 0.00 0.61 -1.33 0.00 0.00 177.39 176.96 3nml n GLY 150 N 1.15 1.18 3.28 -0.72 0.00 -0.14 -5.09 105.19 104.86 3nml n GLY 150 Ca 0.06 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.83 3nml n GLY 150 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3nml s TYR 151 N -2.00 1.88 -0.46 1.61 1.51 0.02 -4.98 117.35 114.93 3nml s TYR 151 Ca 0.00 -0.39 -0.16 0.00 -1.01 0.00 0.00 57.07 55.51 3nml s TYR 151 Cb 0.00 -1.09 0.05 0.00 -0.11 0.00 0.00 41.96 40.82 3nml s TYR 151 CO 0.00 0.15 0.42 -1.14 -1.11 0.00 0.00 175.55 173.87 3nml s GLN 152 N -1.48 3.02 0.00 -0.62 2.00 -1.26 -2.65 119.66 118.66 3nml s GLN 152 Ca 0.08 -1.13 0.17 0.00 -2.00 0.00 0.00 55.36 52.48 3nml s GLN 152 Cb -0.09 -4.07 1.03 0.00 0.80 0.00 0.00 33.01 30.67 3nml s GLN 152 CO 0.03 -0.98 1.43 0.41 -0.50 0.00 0.00 175.29 175.68