#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1dwt s LEU 2 N 0.00 3.82 0.80 0.99 1.02 -1.26 -5.10 118.68 118.95 1dwt s LEU 2 Ca 0.00 -0.05 -0.12 0.00 0.02 0.00 0.00 54.13 53.98 1dwt s LEU 2 Cb 0.00 -2.47 0.07 0.00 0.02 0.00 0.00 46.19 43.82 1dwt s LEU 2 CO 0.00 0.13 1.15 -0.94 0.02 0.00 0.00 176.35 176.71 1dwt s SER 3 N -2.69 4.56 0.22 2.29 1.04 -1.26 -4.83 113.70 113.03 1dwt s SER 3 Ca 0.30 0.92 -0.08 0.00 0.48 0.00 0.00 55.95 57.57 1dwt s SER 3 Cb -0.11 -1.51 0.18 0.00 0.10 0.00 0.00 66.02 64.68 1dwt s SER 3 CO 0.23 -1.89 1.84 0.44 0.98 0.00 0.00 173.24 174.84 1dwt h ASP 4 N -1.04 1.05 -0.86 7.02 3.32 -1.99 -0.24 116.42 123.67 1dwt h ASP 4 Ca -0.47 -0.10 -0.02 0.00 0.02 0.00 0.00 57.03 56.47 1dwt h ASP 4 Cb 1.31 -0.27 -0.04 0.00 0.22 0.00 0.00 39.33 40.55 1dwt h ASP 4 CO 0.64 0.84 0.48 1.23 -1.72 0.00 0.00 179.24 180.72 1dwt h GLY 5 N 1.17 1.28 1.00 2.75 0.00 -1.99 -0.88 103.07 106.39 1dwt h GLY 5 Ca 0.30 -0.58 -0.10 0.00 0.00 0.00 0.00 47.33 46.95 1dwt h GLY 5 CO -0.05 0.55 -0.12 0.83 0.00 0.00 0.00 176.54 177.75 1dwt h GLU 6 N 1.20 0.80 -0.61 4.80 5.08 -1.79 -1.82 114.58 122.25 1dwt h GLU 6 Ca 0.30 -0.32 -0.04 0.00 -1.00 0.00 0.00 59.36 58.31 1dwt h GLU 6 Cb 0.02 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.20 1dwt h GLU 6 CO -0.05 0.94 0.23 -1.49 -1.00 0.00 0.00 179.01 177.64 1dwt h TRP 7 N 0.62 0.90 -0.71 4.33 -0.00 -0.76 -0.12 115.95 120.20 1dwt h TRP 7 Ca 0.10 -0.06 -0.06 0.00 -0.00 0.00 0.00 58.89 58.88 1dwt h TRP 7 Cb 0.66 -0.27 -0.03 0.00 -0.00 0.00 0.00 29.16 29.52 1dwt h TRP 7 CO 0.05 0.70 0.22 0.37 -0.00 0.00 0.00 178.44 179.78 1dwt h GLN 8 N 0.87 1.09 -0.36 0.49 4.15 -0.90 -0.66 115.11 119.79 1dwt h GLN 8 Ca 0.21 -0.23 -0.03 0.00 0.77 0.00 0.00 58.65 59.36 1dwt h GLN 8 Cb 0.19 -0.16 -0.01 0.00 0.21 0.00 0.00 27.48 27.70 1dwt h GLN 8 CO -0.02 0.93 0.10 1.96 -1.93 0.00 0.00 178.83 179.87 1dwt h GLN 9 N 1.05 0.57 0.10 1.69 1.08 -0.58 -0.62 115.11 118.40 1dwt h GLN 9 Ca 0.23 -0.13 0.02 0.00 -1.45 0.00 0.00 58.65 57.31 1dwt h GLN 9 Cb 0.29 -0.08 -0.03 0.00 -0.05 0.00 0.00 27.48 27.62 1dwt h GLN 9 CO -0.01 0.61 -0.20 0.28 -0.95 0.00 0.00 178.83 178.56 1dwt h VAL 10 N 0.43 0.54 0.00 -0.54 2.07 -0.59 -0.25 116.25 117.91 1dwt h VAL 10 Ca 0.11 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.62 1dwt h VAL 10 Cb 0.29 0.54 -0.00 0.00 -1.52 0.00 0.00 31.29 30.60 1dwt h VAL 10 CO -0.00 0.00 -0.07 -0.07 0.02 0.00 0.00 177.57 177.45 1dwt h LEU 11 N -0.38 0.00 -0.03 2.57 3.38 -1.07 -0.17 115.31 119.60 1dwt h LEU 11 Ca 0.03 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 57.88 1dwt h LEU 11 Cb 0.41 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.16 1dwt h LEU 11 CO -0.12 0.07 -0.42 -1.13 0.09 0.00 0.00 178.44 176.93 1dwt h ASN 12 N 0.00 0.43 -0.39 -0.43 -0.73 -0.51 -2.93 115.58 111.02 1dwt h ASN 12 Ca -0.00 -0.71 -0.02 0.00 1.87 0.00 0.00 56.30 57.43 1dwt h ASN 12 Cb 0.47 -0.13 -0.02 0.00 0.27 0.00 0.00 38.32 38.91 1dwt h ASN 12 CO 0.01 1.08 0.18 0.58 -0.37 0.00 0.00 177.43 178.91 1dwt h VAL 13 N -0.18 1.17 0.00 2.57 2.07 -0.65 -1.50 116.25 119.73 1dwt h VAL 13 Ca -0.04 -0.51 -0.03 0.00 0.82 0.00 0.00 66.70 66.94 1dwt h VAL 13 Cb 1.12 0.64 -0.00 0.00 -1.52 0.00 0.00 31.29 31.52 1dwt h VAL 13 CO 0.09 0.20 -0.12 -0.25 0.02 0.00 0.00 177.57 177.50 1dwt h TRP 14 N 0.62 0.00 -0.24 1.57 2.91 -0.97 -1.96 115.95 117.88 1dwt h TRP 14 Ca 0.15 0.00 0.06 0.00 1.13 0.00 0.00 58.89 60.23 1dwt h TRP 14 Cb 0.12 0.00 -0.01 0.00 -0.51 0.00 0.00 29.16 28.76 1dwt h TRP 14 CO 0.01 0.12 0.17 0.78 -1.03 0.00 0.00 178.44 178.49 1dwt h GLY 15 N 1.04 0.08 0.70 2.65 0.00 -1.08 -0.77 103.07 105.69 1dwt h GLY 15 Ca -0.00 -0.03 -0.00 0.00 0.00 0.00 0.00 47.33 47.30 1dwt h GLY 15 CO 0.02 0.02 -0.00 0.50 0.00 0.00 0.00 176.54 177.07 1dwt h LYS 16 N 0.07 -0.01 -0.75 4.80 1.57 -1.48 -2.80 116.57 117.97 1dwt h LYS 16 Ca 0.11 0.00 0.03 0.00 -1.87 0.00 0.00 60.65 58.92 1dwt h LYS 16 Cb 0.37 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 32.63 1dwt h LYS 16 CO -0.01 0.29 0.48 0.28 -0.57 0.00 0.00 179.45 179.92 1dwt h VAL 17 N -0.30 1.13 0.00 0.50 2.07 -1.43 -2.55 116.25 115.66 1dwt h VAL 17 Ca -0.00 -0.32 -0.00 0.00 0.82 0.00 0.00 66.70 67.20 1dwt h VAL 17 Cb 0.30 0.10 -0.00 0.00 -1.52 0.00 0.00 31.29 30.17 1dwt h VAL 17 CO 0.00 0.17 -0.00 -0.33 0.02 0.00 0.00 177.57 177.43 1dwt h GLU 18 N 0.94 0.00 0.00 1.57 5.08 -1.06 -0.51 114.58 120.60 1dwt h GLU 18 Ca 0.29 0.00 -0.08 0.00 -1.00 0.00 0.00 59.36 58.58 1dwt h GLU 18 Cb -0.01 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.23 1dwt h GLU 18 CO -0.10 0.00 -0.37 0.00 -1.00 0.00 0.00 179.01 177.54 1dwt h ALA 19 N 2.00 0.88 -0.88 3.43 0.00 -1.19 -3.37 119.26 120.13 1dwt h ALA 19 Ca -0.00 -0.34 -0.35 0.00 0.00 0.00 0.00 54.91 54.22 1dwt h ALA 19 Cb 0.22 -0.06 -0.24 0.00 0.00 0.00 0.00 17.79 17.71 1dwt h ALA 19 CO 0.00 0.47 -0.73 -3.47 0.00 0.00 0.00 179.25 175.52 1dwt n ASP 20 N -3.37 -1.75 -0.15 0.00 2.03 -0.62 -5.02 116.55 107.68 1dwt n ASP 20 Ca 0.01 -3.02 -0.07 0.00 0.52 0.00 0.00 54.79 52.22 1dwt n ASP 20 Cb 0.57 0.85 0.01 0.00 -0.72 0.00 0.00 41.12 41.83 1dwt n ASP 20 CO 0.00 0.00 0.00 -0.29 -1.92 0.00 0.00 177.20 174.99 1dwt h ILE 21 N 2.84 1.12 -0.50 5.18 6.09 -1.31 -1.12 117.51 129.81 1dwt h ILE 21 Ca -0.04 -0.22 -0.11 0.00 -1.37 0.00 0.00 64.86 63.12 1dwt h ILE 21 Cb 0.98 0.44 -0.02 0.00 0.47 0.00 0.00 36.82 38.69 1dwt h ILE 21 CO 0.36 0.12 -0.11 0.00 -3.07 0.00 0.00 178.15 175.44 1dwt h ALA 22 N 1.17 0.85 -0.22 0.18 0.00 -1.87 0.62 119.26 119.99 1dwt h ALA 22 Ca 0.17 -0.34 -0.04 0.00 0.00 0.00 0.00 54.91 54.69 1dwt h ALA 22 Cb -0.07 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.52 1dwt h ALA 22 CO -0.04 0.65 -0.03 0.78 0.00 0.00 0.00 179.25 180.62 1dwt h GLY 23 N 0.96 0.43 1.03 0.00 0.00 -1.87 -0.14 103.07 103.47 1dwt h GLY 23 Ca 0.13 -0.34 -0.09 0.00 0.00 0.00 0.00 47.33 47.04 1dwt h GLY 23 CO 0.05 0.31 -0.02 0.45 0.00 0.00 0.00 176.54 177.33 1dwt h HIS 24 N 0.15 1.00 -0.47 5.60 -0.00 -1.16 -1.80 115.15 118.47 1dwt h HIS 24 Ca 0.06 -0.18 -0.02 0.00 -0.00 0.00 0.00 60.37 60.23 1dwt h HIS 24 Cb 0.46 -0.26 -0.02 0.00 -0.00 0.00 0.00 27.41 27.59 1dwt h HIS 24 CO 0.04 0.94 0.22 0.78 -0.00 0.00 0.00 177.93 179.91 1dwt h GLY 25 N 0.78 0.72 0.95 2.45 0.00 -0.80 -0.13 103.07 107.04 1dwt h GLY 25 Ca 0.14 -0.36 -0.00 0.00 0.00 0.00 0.00 47.33 47.11 1dwt h GLY 25 CO 0.03 0.34 -0.02 -1.61 0.00 0.00 0.00 176.54 175.28 1dwt h GLN 26 N 0.61 -0.07 -0.63 4.80 4.15 -0.94 -1.49 115.11 121.55 1dwt h GLN 26 Ca 0.16 0.00 -0.02 0.00 0.77 0.00 0.00 58.65 59.57 1dwt h GLN 26 Cb 0.12 0.02 -0.03 0.00 0.21 0.00 0.00 27.48 27.80 1dwt h GLN 26 CO -0.02 0.01 0.32 0.93 -1.93 0.00 0.00 178.83 178.14 1dwt h GLU 27 N -0.12 0.88 -0.04 1.69 5.08 -1.16 0.41 114.58 121.32 1dwt h GLU 27 Ca -0.01 -0.10 -0.00 0.00 -1.00 0.00 0.00 59.36 58.25 1dwt h GLU 27 Cb 0.11 -0.17 -0.00 0.00 0.50 0.00 0.00 28.75 29.18 1dwt h GLU 27 CO 0.01 0.67 0.01 0.28 -1.00 0.00 0.00 179.01 178.98 1dwt h VAL 28 N 0.88 1.15 -0.72 3.13 2.07 -0.76 -0.06 116.25 121.94 1dwt h VAL 28 Ca 0.22 -0.43 -0.07 0.00 0.82 0.00 0.00 66.70 67.24 1dwt h VAL 28 Cb 0.06 1.37 -0.03 0.00 -1.52 0.00 0.00 31.29 31.17 1dwt h VAL 28 CO -0.03 0.12 0.19 -0.07 0.02 0.00 0.00 177.57 177.80 1dwt h LEU 29 N -0.11 1.08 -0.72 2.57 3.38 -0.96 -1.01 115.31 119.53 1dwt h LEU 29 Ca 0.01 -0.22 -0.05 0.00 0.09 0.00 0.00 57.88 57.71 1dwt h LEU 29 Cb 0.18 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.61 1dwt h LEU 29 CO -0.00 1.02 0.27 0.40 0.09 0.00 0.00 178.44 180.22 1dwt h ILE 30 N 1.09 1.25 -0.69 1.22 2.04 -0.77 0.20 117.51 121.84 1dwt h ILE 30 Ca 0.23 -0.82 -0.04 0.00 1.00 0.00 0.00 64.86 65.23 1dwt h ILE 30 Cb 0.35 0.43 -0.03 0.00 -0.74 0.00 0.00 36.82 36.83 1dwt h ILE 30 CO -0.00 0.33 0.28 -0.09 0.00 0.00 0.00 178.15 178.67 1dwt h ARG 31 N 1.04 1.03 0.19 2.37 9.65 -0.71 0.03 114.38 127.98 1dwt h ARG 31 Ca 0.24 -0.19 -0.01 0.00 -1.10 0.00 0.00 59.98 58.92 1dwt h ARG 31 Cb 0.24 -0.17 0.00 0.00 -1.39 0.00 0.00 29.97 28.65 1dwt h ARG 31 CO -0.02 0.85 -0.09 1.25 2.80 0.00 0.00 179.97 184.77 1dwt h LEU 32 N 0.99 -0.22 -0.42 3.80 5.85 -0.68 -1.18 115.31 123.45 1dwt h LEU 32 Ca 0.23 -0.08 -0.03 0.00 0.84 0.00 0.00 57.88 58.84 1dwt h LEU 32 Cb 0.20 0.06 -0.02 0.00 0.37 0.00 0.00 40.66 41.27 1dwt h LEU 32 CO -0.02 -0.06 0.14 -0.26 -0.34 0.00 0.00 178.44 177.90 1dwt h PHE 33 N -0.36 0.67 -0.36 1.25 0.04 -0.83 0.28 116.94 117.63 1dwt h PHE 33 Ca -0.03 -0.07 -0.14 0.00 2.80 0.00 0.00 57.97 60.54 1dwt h PHE 33 Cb 0.28 -0.19 -0.01 0.00 2.20 0.00 0.00 35.95 38.23 1dwt h PHE 33 CO -0.03 0.61 -0.33 1.79 -0.60 0.00 0.00 178.31 179.75 1dwt h THR 34 N 0.54 1.28 0.00 -1.55 1.35 -1.01 -2.60 112.91 110.92 1dwt h THR 34 Ca 0.14 -1.50 -0.15 0.00 -0.55 0.00 0.00 66.41 64.35 1dwt h THR 34 Cb 0.25 1.42 -0.02 0.00 -1.73 0.00 0.00 68.15 68.07 1dwt h THR 34 CO -0.01 0.50 -0.69 1.23 -0.25 0.00 0.00 175.52 176.30 1dwt h GLY 35 N 0.66 0.00 -6.40 5.82 0.00 -1.18 -3.39 103.07 98.59 1dwt h GLY 35 Ca 0.06 0.00 -0.59 0.00 0.00 0.00 0.00 47.33 46.80 1dwt h GLY 35 CO 0.08 0.00 -0.96 1.42 0.00 0.00 0.00 176.54 177.09 1dwt n HIS 36 N -3.50 -0.65 -0.13 5.60 8.25 0.08 -5.01 115.22 119.87 1dwt n HIS 36 Ca -0.00 -3.37 0.28 0.00 -0.26 0.00 0.00 57.72 54.36 1dwt n HIS 36 Cb 0.73 0.19 0.71 0.00 1.12 0.00 0.00 29.99 32.74 1dwt n HIS 36 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 1dwt h PRO 37 N 5.57 0.00 0.00 -0.41 0.11 -1.67 -0.64 132.00 134.96 1dwt h PRO 37 Ca 0.26 0.00 -0.04 0.00 0.11 0.00 0.00 66.00 66.33 1dwt h PRO 37 Cb 0.90 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.00 1dwt h PRO 37 CO 0.40 0.00 -0.20 1.05 -0.21 0.00 0.00 178.00 179.04 1dwt h GLU 38 N 0.00 0.00 -0.17 1.05 9.09 -1.93 -2.13 114.58 120.48 1dwt h GLU 38 Ca 0.39 0.00 -0.03 0.00 0.05 0.00 0.00 59.36 59.77 1dwt h GLU 38 Cb 1.80 0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 28.89 1dwt h GLU 38 CO -0.00 0.20 -0.01 1.79 0.05 0.00 0.00 179.01 181.03 1dwt h THR 39 N 0.00 1.12 -0.64 -1.06 1.35 -1.44 -1.79 112.91 110.45 1dwt h THR 39 Ca -0.00 -0.47 0.00 0.00 -0.55 0.00 0.00 66.41 65.39 1dwt h THR 39 Cb 0.36 1.00 -0.03 0.00 -1.73 0.00 0.00 68.15 67.75 1dwt h THR 39 CO 0.03 0.16 0.40 0.25 -0.25 0.00 0.00 175.52 176.10 1dwt h LEU 40 N 0.25 0.75 -2.38 3.87 5.85 -1.53 -2.11 115.31 120.01 1dwt h LEU 40 Ca 0.06 -0.03 -0.01 0.00 0.84 0.00 0.00 57.88 58.74 1dwt h LEU 40 Cb 0.19 -0.19 -0.00 0.00 0.37 0.00 0.00 40.66 41.03 1dwt h LEU 40 CO 0.00 0.56 -0.03 -0.33 -0.34 0.00 0.00 178.44 178.31 1dwt h GLU 41 N 0.88 0.00 0.00 1.25 4.39 -1.41 -1.20 114.58 118.49 1dwt h GLU 41 Ca 0.23 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.93 1dwt h GLU 41 Cb -0.06 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.59 1dwt h GLU 41 CO -0.05 0.03 0.00 1.63 -1.16 0.00 0.00 179.01 179.46 1dwt n LYS 42 N -3.31 0.16 -3.56 2.33 4.76 -0.79 -4.43 118.16 113.32 1dwt n LYS 42 Ca -0.02 0.25 -0.41 0.00 -2.87 0.00 0.00 58.31 55.26 1dwt n LYS 42 Cb 0.16 -1.74 -0.08 0.00 -1.84 0.00 0.00 35.03 31.53 1dwt n LYS 42 CO 0.00 0.00 0.00 -0.06 -1.37 0.00 0.00 177.40 175.97 1dwt s PHE 43 N -3.14 3.48 0.63 2.13 0.08 -0.45 -4.92 117.98 115.78 1dwt s PHE 43 Ca 0.09 -2.08 0.35 0.00 0.12 0.00 0.00 56.93 55.41 1dwt s PHE 43 Cb 0.12 -3.48 2.00 0.00 -0.57 0.00 0.00 43.02 41.08 1dwt s PHE 43 CO 0.48 -0.96 2.24 -0.44 -0.10 0.00 0.00 175.22 176.43 1dwt h ASP 44 N 8.04 0.00 -0.00 1.36 5.19 -1.81 -0.71 116.42 128.48 1dwt h ASP 44 Ca -0.12 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.29 1dwt h ASP 44 Cb 1.04 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.55 1dwt h ASP 44 CO 0.81 0.00 -0.03 2.29 -3.12 0.00 0.00 179.24 179.19 1dwt n LYS 45 N -3.47 1.78 0.00 3.56 2.85 -1.26 -4.16 118.16 117.46 1dwt n LYS 45 Ca -0.02 -1.18 0.00 0.00 -1.05 0.00 0.00 58.31 56.06 1dwt n LYS 45 Cb 0.16 -1.48 0.00 0.00 -0.65 0.00 0.00 35.03 33.06 1dwt n LYS 45 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 177.40 178.54 1dwt n PHE 46 N 0.42 0.00 0.31 5.58 3.72 -0.36 -4.73 117.46 122.40 1dwt n PHE 46 Ca 0.17 0.00 0.18 0.00 -0.05 0.00 0.00 57.45 57.75 1dwt n PHE 46 Cb 0.42 0.00 1.00 0.00 -0.94 0.00 0.00 39.48 39.96 1dwt n PHE 46 CO 0.00 0.00 0.00 0.87 -0.05 0.00 0.00 176.76 177.58 1dwt h LYS 47 N 0.00 0.00 0.00 -1.08 1.57 -1.48 -0.15 116.57 115.43 1dwt h LYS 47 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1dwt h LYS 47 Cb 0.07 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.38 1dwt h LYS 47 CO 0.00 0.02 0.00 1.12 -0.57 0.00 0.00 179.45 180.02 1dwt h HIS 48 N 0.00 0.00 -3.07 -1.35 2.07 -1.85 -3.41 115.15 107.54 1dwt h HIS 48 Ca -0.00 0.00 -0.57 0.00 -2.85 0.00 0.00 60.37 56.95 1dwt h HIS 48 Cb 0.07 0.00 -0.04 0.00 2.57 0.00 0.00 27.41 30.01 1dwt h HIS 48 CO 0.00 0.00 1.09 -0.51 -3.07 0.00 0.00 177.93 175.44 1dwt s LEU 49 N -4.91 3.68 -0.10 6.12 1.43 -0.07 -4.86 118.68 119.97 1dwt s LEU 49 Ca 0.03 1.11 0.20 0.00 -1.03 0.00 0.00 54.13 54.44 1dwt s LEU 49 Cb 0.09 -3.54 -0.27 0.00 0.03 0.00 0.00 46.19 42.50 1dwt s LEU 49 CO 0.43 -1.37 0.33 0.29 0.23 0.00 0.00 176.35 176.26 1dwt n LYS 50 N 7.90 0.67 -4.33 1.70 4.76 -1.26 -5.00 118.16 122.60 1dwt n LYS 50 Ca 0.17 -0.06 -0.18 0.00 -2.87 0.00 0.00 58.31 55.38 1dwt n LYS 50 Cb 0.47 -1.55 -0.10 0.00 -1.84 0.00 0.00 35.03 32.00 1dwt n LYS 50 CO 0.00 0.00 0.00 0.95 -1.37 0.00 0.00 177.40 176.98 1dwt s THR 51 N -2.97 1.38 0.41 -0.18 -4.23 -1.26 -5.03 115.64 103.76 1dwt s THR 51 Ca -0.08 -2.11 0.15 0.00 -1.18 0.00 0.00 61.69 58.47 1dwt s THR 51 Cb 0.10 -2.16 0.16 0.00 1.34 0.00 0.00 72.50 71.93 1dwt s THR 51 CO 0.86 -0.50 1.93 -0.08 -0.54 0.00 0.00 174.62 176.29 1dwt h GLU 52 N 2.53 0.00 -0.41 3.99 4.81 -1.99 -1.48 114.58 122.03 1dwt h GLU 52 Ca -0.38 0.00 -0.04 0.00 -0.13 0.00 0.00 59.36 58.81 1dwt h GLU 52 Cb 1.22 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 30.58 1dwt h GLU 52 CO 0.64 0.26 0.09 0.00 -0.73 0.00 0.00 179.01 179.27 1dwt h ALA 53 N 1.74 0.55 -0.54 2.92 0.00 -1.98 0.98 119.26 122.92 1dwt h ALA 53 Ca -0.00 -0.20 -0.04 0.00 0.00 0.00 0.00 54.91 54.66 1dwt h ALA 53 Cb 0.47 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 18.08 1dwt h ALA 53 CO 0.03 0.24 0.15 0.93 0.00 0.00 0.00 179.25 180.60 1dwt h GLU 54 N 0.53 0.81 0.23 0.00 5.08 -1.81 -0.37 114.58 119.04 1dwt h GLU 54 Ca 0.13 -0.15 -0.01 0.00 -1.00 0.00 0.00 59.36 58.33 1dwt h GLU 54 Cb 0.33 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.46 1dwt h GLU 54 CO 0.00 0.71 -0.11 0.52 -1.00 0.00 0.00 179.01 179.14 1dwt h MET 55 N 0.79 -0.29 0.00 2.33 2.86 -0.75 -1.83 114.93 118.03 1dwt h MET 55 Ca 0.18 0.02 -0.02 0.00 -2.06 0.00 0.00 59.70 57.82 1dwt h MET 55 Cb 0.25 0.07 -0.00 0.00 0.06 0.00 0.00 31.60 31.98 1dwt h MET 55 CO -0.01 -0.05 -0.10 -0.22 1.06 0.00 0.00 176.91 177.60 1dwt h LYS 56 N -0.50 0.00 -0.01 1.72 1.63 -0.64 -1.93 116.57 116.84 1dwt h LYS 56 Ca -0.03 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.77 1dwt h LYS 56 Cb 0.38 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.01 1dwt h LYS 56 CO 0.05 0.10 -0.21 0.00 -3.45 0.00 0.00 179.45 175.93 1dwt n ALA 57 N -2.41 2.98 -2.62 5.00 0.00 -0.17 -4.84 120.51 118.45 1dwt n ALA 57 Ca -0.03 -0.36 -0.43 0.00 0.00 0.00 0.00 53.44 52.63 1dwt n ALA 57 Cb 0.18 -1.20 -0.03 0.00 0.00 0.00 0.00 19.45 18.40 1dwt n ALA 57 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1dwt s SER 58 N -2.50 6.76 0.28 0.00 0.15 -0.71 -4.91 113.70 112.77 1dwt s SER 58 Ca 0.25 0.74 0.09 0.00 0.70 0.00 0.00 55.95 57.73 1dwt s SER 58 Cb 0.19 -2.50 0.38 0.00 -1.71 0.00 0.00 66.02 62.39 1dwt s SER 58 CO 0.51 -0.90 1.63 -0.33 1.20 0.00 0.00 173.24 175.35 1dwt h GLU 59 N 8.40 0.06 -0.03 5.44 4.39 -1.88 -2.73 114.58 128.23 1dwt h GLU 59 Ca -0.22 -0.04 -0.14 0.00 0.34 0.00 0.00 59.36 59.30 1dwt h GLU 59 Cb 1.07 0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 29.71 1dwt h GLU 59 CO 1.01 0.62 -0.61 0.22 -1.16 0.00 0.00 179.01 179.09 1dwt h ASP 60 N 0.05 0.11 -0.27 1.42 3.58 -1.96 -0.07 116.42 119.28 1dwt h ASP 60 Ca -0.00 -0.07 -0.16 0.00 0.42 0.00 0.00 57.03 57.22 1dwt h ASP 60 Cb 1.03 -0.03 -0.01 0.00 1.72 0.00 0.00 39.33 42.04 1dwt h ASP 60 CO 0.08 0.70 -0.42 0.25 -2.88 0.00 0.00 179.24 176.96 1dwt h LEU 61 N 0.07 0.89 -0.68 2.28 6.46 -1.85 0.77 115.31 123.25 1dwt h LEU 61 Ca -0.01 -0.42 -0.05 0.00 -0.12 0.00 0.00 57.88 57.28 1dwt h LEU 61 Cb 1.10 -0.25 -0.03 0.00 -0.73 0.00 0.00 40.66 40.75 1dwt h LEU 61 CO 0.09 1.19 0.22 0.50 -0.62 0.00 0.00 178.44 179.82 1dwt h LYS 62 N 0.67 1.06 -0.17 1.25 3.64 -1.24 0.11 116.57 121.88 1dwt h LYS 62 Ca 0.05 -0.22 -0.00 0.00 -1.27 0.00 0.00 60.65 59.20 1dwt h LYS 62 Cb 1.00 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 32.66 1dwt h LYS 62 CO 0.10 0.91 0.10 -0.22 -2.27 0.00 0.00 179.45 178.07 1dwt h LYS 63 N 1.00 0.23 -0.01 1.90 3.64 -0.62 -1.56 116.57 121.14 1dwt h LYS 63 Ca 0.22 -0.02 -0.07 0.00 -1.27 0.00 0.00 60.65 59.51 1dwt h LYS 63 Cb 0.29 -0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 32.05 1dwt h LYS 63 CO -0.01 0.21 -0.34 1.25 -2.27 0.00 0.00 179.45 178.29 1dwt h HIS 64 N 0.19 0.02 -0.77 1.91 2.76 -0.56 -1.52 115.15 117.19 1dwt h HIS 64 Ca 0.06 -0.00 -0.02 0.00 -2.20 0.00 0.00 60.37 58.20 1dwt h HIS 64 Cb 0.04 -0.01 -0.04 0.00 1.55 0.00 0.00 27.41 28.95 1dwt h HIS 64 CO -0.05 0.35 0.39 0.78 -1.30 0.00 0.00 177.93 178.11 1dwt h GLY 65 N 1.02 1.17 1.08 5.26 0.00 -0.18 0.16 103.07 111.57 1dwt h GLY 65 Ca -0.00 -0.56 -0.10 0.00 0.00 0.00 0.00 47.33 46.67 1dwt h GLY 65 CO 0.04 0.53 -0.04 -0.84 0.00 0.00 0.00 176.54 176.24 1dwt h THR 66 N 1.07 1.27 -0.32 4.70 2.02 -0.63 -1.69 112.91 119.33 1dwt h THR 66 Ca 0.27 -1.19 -0.03 0.00 0.77 0.00 0.00 66.41 66.23 1dwt h THR 66 Cb 0.08 0.88 -0.01 0.00 -1.74 0.00 0.00 68.15 67.36 1dwt h THR 66 CO -0.04 0.43 0.09 0.58 0.37 0.00 0.00 175.52 176.95 1dwt h VAL 67 N 0.92 1.21 0.11 3.16 2.07 -0.68 -1.00 116.25 122.05 1dwt h VAL 67 Ca 0.16 -0.70 -0.01 0.00 0.82 0.00 0.00 66.70 66.97 1dwt h VAL 67 Cb 0.60 1.06 0.00 0.00 -1.52 0.00 0.00 31.29 31.43 1dwt h VAL 67 CO 0.04 0.24 -0.06 0.58 0.02 0.00 0.00 177.57 178.39 1dwt h VAL 68 N 0.37 0.94 -0.05 2.57 2.07 -0.62 -2.43 116.25 119.10 1dwt h VAL 68 Ca 0.10 -0.20 -0.13 0.00 0.82 0.00 0.00 66.70 67.29 1dwt h VAL 68 Cb 0.27 1.07 -0.01 0.00 -1.52 0.00 0.00 31.29 31.09 1dwt h VAL 68 CO -0.00 0.05 -0.56 -0.07 0.02 0.00 0.00 177.57 177.01 1dwt h LEU 69 N -0.24 0.16 -0.68 2.57 3.38 -1.33 -1.80 115.31 117.36 1dwt h LEU 69 Ca -0.02 -0.09 -0.07 0.00 0.09 0.00 0.00 57.88 57.80 1dwt h LEU 69 Cb 0.20 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 40.87 1dwt h LEU 69 CO 0.03 0.69 0.17 0.74 0.09 0.00 0.00 178.44 180.15 1dwt h THR 70 N 0.11 1.26 -0.12 0.22 2.02 -1.14 0.39 112.91 115.65 1dwt h THR 70 Ca -0.00 -0.96 -0.01 0.00 0.77 0.00 0.00 66.41 66.21 1dwt h THR 70 Cb 1.02 0.57 -0.00 0.00 -1.74 0.00 0.00 68.15 68.00 1dwt h THR 70 CO 0.08 0.37 0.03 0.00 0.37 0.00 0.00 175.52 176.36 1dwt h ALA 71 N 1.07 0.16 -0.88 6.16 0.00 -1.25 -1.28 119.26 123.25 1dwt h ALA 71 Ca 0.21 -0.14 -0.02 0.00 0.00 0.00 0.00 54.91 54.96 1dwt h ALA 71 Cb 0.37 -0.05 -0.04 0.00 0.00 0.00 0.00 17.79 18.07 1dwt h ALA 71 CO 0.00 -0.20 0.47 1.25 0.00 0.00 0.00 179.25 180.77 1dwt h LEU 72 N -0.01 1.10 -0.61 0.00 5.85 -1.10 -2.00 115.31 118.53 1dwt h LEU 72 Ca 0.04 -0.10 -0.02 0.00 0.84 0.00 0.00 57.88 58.64 1dwt h LEU 72 Cb 0.27 -0.28 -0.03 0.00 0.37 0.00 0.00 40.66 40.99 1dwt h LEU 72 CO 0.00 0.89 0.31 1.23 -0.34 0.00 0.00 178.44 180.53 1dwt h GLY 73 N 1.24 0.94 1.02 3.75 0.00 -0.06 0.16 103.07 110.11 1dwt h GLY 73 Ca 0.31 -0.45 -0.01 0.00 0.00 0.00 0.00 47.33 47.17 1dwt h GLY 73 CO -0.05 0.43 0.45 -1.33 0.00 0.00 0.00 176.54 176.04 1dwt h GLY 74 N 0.84 1.20 0.91 4.60 0.00 -0.84 -1.51 103.07 108.27 1dwt h GLY 74 Ca 0.21 -0.54 -0.04 0.00 0.00 0.00 0.00 47.33 46.96 1dwt h GLY 74 CO -0.03 0.52 0.06 -2.22 0.00 0.00 0.00 176.54 174.87 1dwt h ILE 75 N 1.12 1.23 -0.65 2.60 2.04 -0.92 -3.01 117.51 119.92 1dwt h ILE 75 Ca 0.28 -0.81 -0.02 0.00 1.00 0.00 0.00 64.86 65.31 1dwt h ILE 75 Cb 0.02 1.12 -0.03 0.00 -0.74 0.00 0.00 36.82 37.19 1dwt h ILE 75 CO -0.05 0.27 0.32 -0.07 0.00 0.00 0.00 178.15 178.62 1dwt h LEU 76 N 0.39 0.83 -1.75 1.44 3.38 -0.72 -1.45 115.31 117.43 1dwt h LEU 76 Ca 0.10 -0.08 0.00 0.00 0.09 0.00 0.00 57.88 57.99 1dwt h LEU 76 Cb 0.34 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 40.88 1dwt h LEU 76 CO 0.01 0.71 0.00 0.11 0.09 0.00 0.00 178.44 179.35 1dwt h LYS 77 N 0.92 0.00 -0.00 1.13 1.79 -1.15 -0.18 116.57 119.08 1dwt h LYS 77 Ca 0.23 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.70 1dwt h LYS 77 Cb 0.09 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.74 1dwt h LYS 77 CO -0.03 0.00 -0.11 1.63 -1.08 0.00 0.00 179.45 179.86 1dwt n LYS 78 N -2.65 0.17 -4.04 3.15 4.76 -0.55 -4.95 118.16 114.04 1dwt n LYS 78 Ca -0.01 -0.04 -0.27 0.00 -2.87 0.00 0.00 58.31 55.13 1dwt n LYS 78 Cb 0.14 -1.50 -0.04 0.00 -1.84 0.00 0.00 35.03 31.79 1dwt n LYS 78 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 1dwt n LYS 79 N -1.38 -2.75 0.00 1.97 5.02 -0.08 -1.79 118.16 119.15 1dwt n LYS 79 Ca 0.09 0.33 0.00 0.00 -2.02 0.00 0.00 58.31 56.71 1dwt n LYS 79 Cb 0.31 -4.32 0.00 0.00 -0.02 0.00 0.00 35.03 31.00 1dwt n LYS 79 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1dwt n GLY 80 N -2.11 2.90 2.59 0.72 0.00 -1.26 -4.94 105.19 103.09 1dwt n GLY 80 Ca -0.31 -0.36 -0.41 0.00 0.00 0.00 0.00 46.02 44.94 1dwt n GLY 80 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1dwt n HIS 81 N 0.00 2.86 -1.05 1.61 8.25 -0.74 -4.59 115.22 121.56 1dwt n HIS 81 Ca 0.00 -2.92 0.10 0.00 -0.26 0.00 0.00 57.72 54.63 1dwt n HIS 81 Cb 0.00 -2.21 0.16 0.00 1.12 0.00 0.00 29.99 29.06 1dwt n HIS 81 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 1dwt n HIS 82 N 3.80 0.14 -0.19 4.41 1.44 -1.26 -4.82 115.22 118.73 1dwt n HIS 82 Ca 0.59 -0.98 -0.00 0.00 -2.01 0.00 0.00 57.72 55.32 1dwt n HIS 82 Cb 0.31 -0.17 0.09 0.00 0.12 0.00 0.00 29.99 30.34 1dwt n HIS 82 CO 0.00 0.00 0.00 1.49 -2.81 0.00 0.00 176.34 175.02 1dwt h GLU 83 N 0.27 0.26 -0.29 -1.40 4.57 -1.98 0.45 114.58 116.46 1dwt h GLU 83 Ca 0.00 -0.02 -0.08 0.00 -1.18 0.00 0.00 59.36 58.08 1dwt h GLU 83 Cb 1.06 -0.06 -0.02 0.00 -0.16 0.00 0.00 28.75 29.57 1dwt h GLU 83 CO 0.03 0.17 -0.16 0.00 -1.18 0.00 0.00 179.01 177.88 1dwt h ALA 84 N 1.44 1.19 0.16 2.92 0.00 -2.00 0.19 119.26 123.15 1dwt h ALA 84 Ca 0.29 -0.29 -0.29 0.00 0.00 0.00 0.00 54.91 54.62 1dwt h ALA 84 Cb 0.41 -0.13 0.01 0.00 0.00 0.00 0.00 17.79 18.08 1dwt h ALA 84 CO -0.37 0.52 -1.29 0.93 0.00 0.00 0.00 179.25 179.04 1dwt h GLU 85 N 0.47 0.34 0.19 0.00 3.07 -1.77 -3.38 114.58 113.49 1dwt h GLU 85 Ca 0.08 -0.57 -0.27 0.00 -0.50 0.00 0.00 59.36 58.10 1dwt h GLU 85 Cb 0.55 0.21 0.03 0.00 -0.84 0.00 0.00 28.75 28.70 1dwt h GLU 85 CO 0.04 1.27 -1.18 1.25 -1.40 0.00 0.00 179.01 178.99 1dwt h LEU 86 N 0.09 0.70 0.01 1.33 6.46 0.04 -3.35 115.31 120.60 1dwt h LEU 86 Ca -0.16 -0.92 0.02 0.00 -0.12 0.00 0.00 57.88 56.70 1dwt h LEU 86 Cb 2.01 -0.23 -0.06 0.00 -0.73 0.00 0.00 40.66 41.66 1dwt h LEU 86 CO 0.22 1.57 -0.49 0.50 -0.62 0.00 0.00 178.44 179.62 1dwt h LYS 87 N -0.05 -0.62 -0.78 1.25 3.64 -1.14 -0.90 116.57 117.98 1dwt h LYS 87 Ca -0.20 0.04 0.09 0.00 -1.27 0.00 0.00 60.65 59.31 1dwt h LYS 87 Cb 1.92 0.14 -0.05 0.00 -0.41 0.00 0.00 32.23 33.83 1dwt h LYS 87 CO 0.22 -0.41 0.51 -1.00 -2.27 0.00 0.00 179.45 176.50 1dwt h PRO 88 N -0.65 0.71 -0.25 1.90 0.13 -1.75 -0.65 132.00 131.43 1dwt h PRO 88 Ca 0.03 -0.04 -0.04 0.00 -0.87 0.00 0.00 66.00 65.07 1dwt h PRO 88 Cb 0.70 -0.16 -0.01 0.00 0.13 0.00 0.00 31.00 31.67 1dwt h PRO 88 CO -0.34 0.47 -0.01 -0.07 -0.23 0.00 0.00 178.00 177.82 1dwt h LEU 89 N 0.73 0.45 -0.69 1.56 3.38 -1.54 -0.63 115.31 118.56 1dwt h LEU 89 Ca 0.36 -0.32 -0.00 0.00 0.09 0.00 0.00 57.88 58.01 1dwt h LEU 89 Cb 0.42 -0.12 -0.03 0.00 0.09 0.00 0.00 40.66 41.02 1dwt h LEU 89 CO -0.13 0.66 0.42 0.00 0.09 0.00 0.00 178.44 179.48 1dwt h ALA 90 N 0.81 0.88 -0.49 1.53 0.00 -0.56 -0.93 119.26 120.51 1dwt h ALA 90 Ca 0.07 -0.08 -0.13 0.00 0.00 0.00 0.00 54.91 54.77 1dwt h ALA 90 Cb 0.43 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 1dwt h ALA 90 CO 0.01 0.35 -0.20 1.96 0.00 0.00 0.00 179.25 181.38 1dwt h GLN 91 N 0.95 0.99 -0.20 0.00 4.20 -0.95 -0.48 115.11 119.63 1dwt h GLN 91 Ca 0.25 -0.42 -0.15 0.00 0.06 0.00 0.00 58.65 58.39 1dwt h GLN 91 Cb -0.04 -0.04 -0.01 0.00 0.30 0.00 0.00 27.48 27.70 1dwt h GLN 91 CO -0.05 1.09 -0.50 0.66 -0.67 0.00 0.00 178.83 179.36 1dwt h SER 92 N 0.85 0.59 0.78 1.46 4.64 -0.97 0.19 113.55 121.09 1dwt h SER 92 Ca 0.11 -0.30 -0.08 0.00 -0.47 0.00 0.00 61.79 61.06 1dwt h SER 92 Cb 0.77 -0.17 -0.01 0.00 -0.31 0.00 0.00 62.40 62.68 1dwt h SER 92 CO 0.06 0.99 -0.38 0.45 -0.87 0.00 0.00 176.83 177.08 1dwt h HIS 93 N 0.42 0.00 0.01 4.77 3.86 -0.98 0.19 115.15 123.42 1dwt h HIS 93 Ca 0.02 0.00 -0.21 0.00 -1.16 0.00 0.00 60.37 59.02 1dwt h HIS 93 Cb 1.03 0.00 -0.03 0.00 1.06 0.00 0.00 27.41 29.47 1dwt h HIS 93 CO 0.04 0.38 -1.12 0.00 0.86 0.00 0.00 177.93 178.10 1dwt h ALA 94 N 1.62 0.23 0.15 2.45 0.00 -0.90 0.55 119.26 123.36 1dwt h ALA 94 Ca -0.00 -1.12 -0.23 0.00 0.00 0.00 0.00 54.91 53.56 1dwt h ALA 94 Cb 0.88 0.63 0.02 0.00 0.00 0.00 0.00 17.79 19.31 1dwt h ALA 94 CO 0.05 0.63 -1.07 1.15 0.00 0.00 0.00 179.25 180.02 1dwt h THR 95 N -0.93 1.36 0.00 0.00 2.02 -0.68 -3.17 112.91 111.50 1dwt h THR 95 Ca -0.30 -2.53 -0.20 0.00 0.77 0.00 0.00 66.41 64.14 1dwt h THR 95 Cb 1.31 3.06 -0.03 0.00 -1.74 0.00 0.00 68.15 70.75 1dwt h THR 95 CO -0.16 0.73 -1.18 1.17 0.37 0.00 0.00 175.52 176.45 1dwt n LYS 96 N -4.01 0.55 0.11 6.66 4.81 0.35 -4.56 118.16 122.07 1dwt n LYS 96 Ca -0.17 0.56 0.12 0.00 -0.87 0.00 0.00 58.31 57.95 1dwt n LYS 96 Cb 0.89 -1.73 0.16 0.00 0.02 0.00 0.00 35.03 34.37 1dwt n LYS 96 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1dwt h HIS 97 N -1.00 0.00 -5.94 5.64 3.86 -0.89 -3.49 115.15 113.32 1dwt h HIS 97 Ca -0.31 0.00 -0.39 0.00 -1.16 0.00 0.00 60.37 58.51 1dwt h HIS 97 Cb 1.20 0.00 0.09 0.00 1.06 0.00 0.00 27.41 29.76 1dwt h HIS 97 CO 0.05 0.00 -0.79 1.63 0.86 0.00 0.00 177.93 179.68 1dwt n LYS 98 N -2.45 -5.88 -3.05 2.45 4.76 -0.42 -4.95 118.16 108.62 1dwt n LYS 98 Ca 0.03 0.72 -0.43 0.00 -2.87 0.00 0.00 58.31 55.75 1dwt n LYS 98 Cb 0.48 -5.52 -0.06 0.00 -1.84 0.00 0.00 35.03 28.10 1dwt n LYS 98 CO 0.00 0.00 0.00 0.42 -1.37 0.00 0.00 177.40 176.45 1dwt s ILE 99 N -3.49 4.72 0.63 -0.18 -1.09 0.18 -5.00 121.20 116.98 1dwt s ILE 99 Ca 0.14 0.01 -0.18 0.00 -2.23 0.00 0.00 60.65 58.39 1dwt s ILE 99 Cb -0.07 -4.32 -0.02 0.00 -1.58 0.00 0.00 42.46 36.48 1dwt s ILE 99 CO 0.78 -0.79 1.23 -2.16 -1.23 0.00 0.00 174.94 172.77 1dwt s PRO 100 N 3.07 2.70 0.61 2.79 0.04 -1.26 -4.70 135.00 138.25 1dwt s PRO 100 Ca 0.23 1.88 0.31 0.00 0.04 0.00 0.00 61.00 63.46 1dwt s PRO 100 Cb -0.15 -1.89 1.71 0.00 0.04 0.00 0.00 34.50 34.21 1dwt s PRO 100 CO 0.17 -1.43 2.07 0.97 0.04 0.00 0.00 177.00 178.82 1dwt h ILE 101 N 0.57 0.33 -0.77 0.56 6.09 -1.94 -0.66 117.51 121.69 1dwt h ILE 101 Ca -0.50 0.00 -0.01 0.00 -1.37 0.00 0.00 64.86 62.98 1dwt h ILE 101 Cb 1.31 0.79 -0.04 0.00 0.47 0.00 0.00 36.82 39.35 1dwt h ILE 101 CO 0.54 0.00 0.46 0.50 -3.07 0.00 0.00 178.15 176.57 1dwt h LYS 102 N 0.00 1.04 -0.06 2.19 1.63 -2.00 -1.59 116.57 117.78 1dwt h LYS 102 Ca 0.08 -0.09 -0.09 0.00 -0.85 0.00 0.00 60.65 59.70 1dwt h LYS 102 Cb 0.57 -0.22 -0.01 0.00 -0.60 0.00 0.00 32.23 31.97 1dwt h LYS 102 CO -0.00 0.73 -0.36 1.88 -3.45 0.00 0.00 179.45 178.25 1dwt h TYR 103 N 1.06 0.13 0.00 1.91 -1.99 -1.46 -1.12 116.97 115.50 1dwt h TYR 103 Ca 0.28 -0.03 -0.09 0.00 2.00 0.00 0.00 58.73 60.89 1dwt h TYR 103 Cb -0.04 -0.03 -0.01 0.00 2.00 0.00 0.00 36.73 38.65 1dwt h TYR 103 CO 0.00 0.46 -0.42 -0.07 -0.00 0.00 0.00 178.16 178.13 1dwt h LEU 104 N 0.10 0.00 -0.15 3.88 3.38 -1.36 -0.74 115.31 120.41 1dwt h LEU 104 Ca 0.01 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.93 1dwt h LEU 104 Cb 0.68 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.43 1dwt h LEU 104 CO 0.05 0.42 -0.12 -0.08 0.09 0.00 0.00 178.44 178.80 1dwt h GLU 105 N 0.00 0.35 -0.28 1.13 4.81 -0.72 -2.12 114.58 117.74 1dwt h GLU 105 Ca -0.00 -0.17 0.04 0.00 -0.13 0.00 0.00 59.36 59.09 1dwt h GLU 105 Cb 0.91 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 30.26 1dwt h GLU 105 CO 0.05 0.71 0.07 0.74 -0.73 0.00 0.00 179.01 179.85 1dwt h PHE 106 N -0.01 0.12 -0.00 0.92 0.04 -0.79 -1.95 116.94 115.27 1dwt h PHE 106 Ca 0.03 0.02 -0.07 0.00 2.80 0.00 0.00 57.97 60.75 1dwt h PHE 106 Cb 0.63 -0.01 -0.01 0.00 2.20 0.00 0.00 35.95 38.76 1dwt h PHE 106 CO 0.08 0.04 -0.33 0.97 -0.60 0.00 0.00 178.31 178.47 1dwt h ILE 107 N 0.18 1.24 -0.17 -0.55 2.10 -1.12 -0.54 117.51 118.64 1dwt h ILE 107 Ca 0.13 -1.13 -0.02 0.00 1.08 0.00 0.00 64.86 64.92 1dwt h ILE 107 Cb 0.12 1.61 -0.01 0.00 -1.09 0.00 0.00 36.82 37.45 1dwt h ILE 107 CO -0.16 0.32 0.02 0.28 -1.08 0.00 0.00 178.15 177.54 1dwt h SER 108 N 0.00 0.27 -0.05 2.19 0.02 -0.88 -0.58 113.55 114.52 1dwt h SER 108 Ca -0.00 -0.27 -0.06 0.00 -0.84 0.00 0.00 61.79 60.62 1dwt h SER 108 Cb 0.58 -0.07 -0.01 0.00 0.14 0.00 0.00 62.40 63.04 1dwt h SER 108 CO 0.04 0.47 -0.13 0.44 -1.14 0.00 0.00 176.83 176.51 1dwt h ASP 109 N 0.06 0.35 -0.38 3.07 3.32 -1.08 -2.27 116.42 119.48 1dwt h ASP 109 Ca 0.05 -0.08 -0.09 0.00 0.02 0.00 0.00 57.03 56.92 1dwt h ASP 109 Cb 0.32 -0.09 -0.02 0.00 0.22 0.00 0.00 39.33 39.76 1dwt h ASP 109 CO 0.00 0.52 -0.08 0.00 -1.72 0.00 0.00 179.24 177.97 1dwt h ALA 110 N 1.52 0.99 -0.57 3.45 0.00 -0.74 -0.03 119.26 123.88 1dwt h ALA 110 Ca 0.07 -0.31 -0.09 0.00 0.00 0.00 0.00 54.91 54.58 1dwt h ALA 110 Cb 0.45 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 1dwt h ALA 110 CO 0.03 0.61 0.02 0.82 0.00 0.00 0.00 179.25 180.72 1dwt h ILE 111 N 0.74 1.26 -0.65 0.00 2.04 -0.56 -0.12 117.51 120.23 1dwt h ILE 111 Ca 0.13 -1.10 -0.07 0.00 1.00 0.00 0.00 64.86 64.82 1dwt h ILE 111 Cb 0.56 0.84 -0.03 0.00 -0.74 0.00 0.00 36.82 37.46 1dwt h ILE 111 CO 0.03 0.40 0.12 0.40 0.00 0.00 0.00 178.15 179.10 1dwt h ILE 112 N 0.88 1.26 -0.24 -0.67 1.08 -1.08 -1.81 117.51 116.94 1dwt h ILE 112 Ca 0.16 -1.00 -0.01 0.00 -0.39 0.00 0.00 64.86 63.62 1dwt h ILE 112 Cb 0.52 0.65 -0.01 0.00 -3.07 0.00 0.00 36.82 34.91 1dwt h ILE 112 CO 0.03 0.38 0.12 -0.74 -0.69 0.00 0.00 178.15 177.24 1dwt h HIS 113 N 0.98 0.34 -0.77 1.37 2.76 -0.67 -2.84 115.15 116.33 1dwt h HIS 113 Ca 0.20 -0.01 -0.04 0.00 -2.20 0.00 0.00 60.37 58.32 1dwt h HIS 113 Cb 0.42 -0.11 -0.04 0.00 1.55 0.00 0.00 27.41 29.23 1dwt h HIS 113 CO 0.03 0.32 0.34 0.28 -1.30 0.00 0.00 177.93 177.60 1dwt h VAL 114 N 0.27 1.25 -0.74 5.26 2.07 -0.79 -0.97 116.25 122.59 1dwt h VAL 114 Ca 0.08 -0.75 -0.02 0.00 0.82 0.00 0.00 66.70 66.83 1dwt h VAL 114 Cb 0.10 0.30 -0.03 0.00 -1.52 0.00 0.00 31.29 30.14 1dwt h VAL 114 CO -0.01 0.31 0.36 -0.07 0.02 0.00 0.00 177.57 178.18 1dwt h LEU 115 N 1.11 0.96 -0.50 2.57 3.38 -1.22 0.16 115.31 121.76 1dwt h LEU 115 Ca 0.26 -0.13 -0.15 0.00 0.09 0.00 0.00 57.88 57.95 1dwt h LEU 115 Cb 0.16 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.66 1dwt h LEU 115 CO -0.03 0.82 -0.44 0.45 0.09 0.00 0.00 178.44 179.32 1dwt h HIS 116 N 1.03 0.88 -0.34 1.13 3.86 -1.27 0.82 115.15 121.26 1dwt h HIS 116 Ca 0.25 -0.28 -0.10 0.00 -1.16 0.00 0.00 60.37 59.09 1dwt h HIS 116 Cb 0.10 -0.18 -0.01 0.00 1.06 0.00 0.00 27.41 28.38 1dwt h HIS 116 CO 0.01 1.04 -0.18 1.03 0.86 0.00 0.00 177.93 180.69 1dwt h SER 117 N 0.59 0.75 1.62 2.45 0.87 -0.82 -1.25 113.55 117.76 1dwt h SER 117 Ca 0.04 -0.41 -0.01 0.00 -1.23 0.00 0.00 61.79 60.17 1dwt h SER 117 Cb 1.00 -0.21 -0.00 0.00 -0.44 0.00 0.00 62.40 62.75 1dwt h SER 117 CO 0.09 1.00 -0.38 0.11 -0.53 0.00 0.00 176.83 177.12 1dwt h LYS 118 N 0.50 0.00 -1.57 2.24 1.57 -0.68 -3.38 116.57 115.26 1dwt h LYS 118 Ca 0.07 0.00 -0.46 0.00 -1.87 0.00 0.00 60.65 58.39 1dwt h LYS 118 Cb 0.72 0.00 -0.41 0.00 0.08 0.00 0.00 32.23 32.63 1dwt h LYS 118 CO 0.05 0.04 -1.07 0.72 -0.57 0.00 0.00 179.45 178.63 1dwt n HIS 119 N -2.97 1.50 -1.69 -1.35 8.25 0.28 -5.08 115.22 114.15 1dwt n HIS 119 Ca 0.02 -3.33 -0.44 0.00 -0.26 0.00 0.00 57.72 53.72 1dwt n HIS 119 Cb 0.56 -0.36 -0.04 0.00 1.12 0.00 0.00 29.99 31.27 1dwt n HIS 119 CO 0.00 0.00 0.00 -0.35 0.64 0.00 0.00 176.34 176.63 1dwt n PRO 120 N -0.03 2.55 -0.99 -0.41 -0.04 -0.47 -0.82 135.00 134.78 1dwt n PRO 120 Ca 0.21 0.92 0.00 0.00 -0.04 0.00 0.00 63.50 64.59 1dwt n PRO 120 Cb 0.69 -2.75 0.00 0.00 -0.04 0.00 0.00 33.50 31.40 1dwt n PRO 120 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1dwt n GLY 121 N 3.88 0.96 0.65 0.55 0.00 -1.26 -4.85 105.19 105.12 1dwt n GLY 121 Ca 0.17 0.00 0.06 0.00 0.00 0.00 0.00 46.02 46.25 1dwt n GLY 121 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1dwt n ASP 122 N -0.00 1.57 -3.39 1.61 2.03 -0.00 -4.81 116.55 113.56 1dwt n ASP 122 Ca 0.00 -3.22 -0.27 0.00 0.52 0.00 0.00 54.79 51.83 1dwt n ASP 122 Cb 0.00 -0.44 -0.10 0.00 -0.72 0.00 0.00 41.12 39.87 1dwt n ASP 122 CO 0.00 0.00 0.00 0.33 -1.92 0.00 0.00 177.20 175.61 1dwt n PHE 123 N -0.79 -0.60 -0.66 -0.67 7.35 -1.22 -4.99 117.46 115.88 1dwt n PHE 123 Ca 0.14 -3.40 -0.31 0.00 -0.76 0.00 0.00 57.45 53.12 1dwt n PHE 123 Cb 0.77 0.12 0.18 0.00 0.35 0.00 0.00 39.48 40.90 1dwt n PHE 123 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 1dwt n GLY 124 N 2.56 -1.74 0.27 7.13 0.00 -1.26 -4.63 105.19 107.52 1dwt n GLY 124 Ca 0.28 -0.85 -0.01 0.00 0.00 0.00 0.00 46.02 45.45 1dwt n GLY 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1dwt h ALA 125 N -2.02 0.96 -0.49 4.61 0.00 -2.00 0.41 119.26 120.74 1dwt h ALA 125 Ca -0.50 0.02 -0.08 0.00 0.00 0.00 0.00 54.91 54.35 1dwt h ALA 125 Cb 1.31 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.95 1dwt h ALA 125 CO 0.40 0.07 -0.02 0.38 0.00 0.00 0.00 179.25 180.08 1dwt h ASP 126 N 0.72 0.80 -0.39 0.00 3.04 -1.99 -1.38 116.42 117.21 1dwt h ASP 126 Ca 0.32 -0.20 -0.05 0.00 -3.24 0.00 0.00 57.03 53.86 1dwt h ASP 126 Cb 0.22 -0.21 -0.02 0.00 -1.04 0.00 0.00 39.33 38.28 1dwt h ASP 126 CO -0.20 0.87 0.05 0.00 -2.04 0.00 0.00 179.24 177.93 1dwt h ALA 127 N 1.21 0.52 -0.67 4.15 0.00 -1.68 -0.86 119.26 121.94 1dwt h ALA 127 Ca 0.14 -0.22 -0.07 0.00 0.00 0.00 0.00 54.91 54.76 1dwt h ALA 127 Cb 0.49 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 18.10 1dwt h ALA 127 CO 0.02 0.25 0.13 0.37 0.00 0.00 0.00 179.25 180.02 1dwt h GLN 128 N 0.50 1.10 -0.20 0.00 4.15 -0.78 -0.95 115.11 118.92 1dwt h GLN 128 Ca 0.12 -0.28 -0.00 0.00 0.77 0.00 0.00 58.65 59.25 1dwt h GLN 128 Cb 0.39 -0.13 -0.01 0.00 0.21 0.00 0.00 27.48 27.94 1dwt h GLN 128 CO 0.01 1.00 0.12 0.78 -1.93 0.00 0.00 178.83 178.81 1dwt h GLY 129 N 1.02 0.29 0.91 2.39 0.00 -0.89 -0.21 103.07 106.58 1dwt h GLY 129 Ca 0.21 -0.12 -0.04 0.00 0.00 0.00 0.00 47.33 47.38 1dwt h GLY 129 CO 0.01 0.11 0.06 0.00 0.00 0.00 0.00 176.54 176.73 1dwt h ALA 130 N 1.04 0.45 -0.57 3.60 0.00 -1.01 -1.83 119.26 120.95 1dwt h ALA 130 Ca 0.07 -0.20 -0.04 0.00 0.00 0.00 0.00 54.91 54.74 1dwt h ALA 130 Cb 0.01 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.64 1dwt h ALA 130 CO -0.01 0.15 0.17 1.98 0.00 0.00 0.00 179.25 181.54 1dwt h MET 131 N 0.40 0.85 -0.13 0.00 -1.53 -1.06 -1.45 114.93 112.02 1dwt h MET 131 Ca 0.11 -0.16 -0.01 0.00 -3.44 0.00 0.00 59.70 56.20 1dwt h MET 131 Cb 0.34 -0.14 -0.01 0.00 -0.55 0.00 0.00 31.60 31.24 1dwt h MET 131 CO 0.01 0.74 0.05 1.15 0.14 0.00 0.00 176.91 179.00 1dwt h THR 132 N 0.83 1.14 -0.44 -0.77 2.02 -0.82 -0.67 112.91 114.20 1dwt h THR 132 Ca 0.19 -0.41 0.06 0.00 0.77 0.00 0.00 66.41 67.02 1dwt h THR 132 Cb 0.24 1.18 -0.05 0.00 -1.74 0.00 0.00 68.15 67.79 1dwt h THR 132 CO -0.01 0.13 0.15 0.11 0.37 0.00 0.00 175.52 176.27 1dwt h LYS 133 N 0.06 0.31 -0.97 6.66 1.57 -1.01 0.75 116.57 123.94 1dwt h LYS 133 Ca 0.04 -0.02 -0.00 0.00 -1.87 0.00 0.00 60.65 58.80 1dwt h LYS 133 Cb 0.15 -0.07 -0.05 0.00 0.08 0.00 0.00 32.23 32.34 1dwt h LYS 133 CO -0.00 0.20 0.60 0.00 -0.57 0.00 0.00 179.45 179.68 1dwt h ALA 134 N 1.29 1.23 0.00 3.86 0.00 -0.97 -0.34 119.26 124.34 1dwt h ALA 134 Ca 0.21 -0.10 -0.12 0.00 0.00 0.00 0.00 54.91 54.90 1dwt h ALA 134 Cb 0.21 -0.39 -0.02 0.00 0.00 0.00 0.00 17.79 17.59 1dwt h ALA 134 CO -0.22 0.67 -0.57 -0.07 0.00 0.00 0.00 179.25 179.07 1dwt h LEU 135 N 1.33 0.00 -0.23 0.00 3.38 -0.26 -1.97 115.31 117.55 1dwt h LEU 135 Ca 0.35 0.00 -0.22 0.00 0.09 0.00 0.00 57.88 58.10 1dwt h LEU 135 Cb -0.08 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.67 1dwt h LEU 135 CO -0.07 0.57 -0.83 -0.33 0.09 0.00 0.00 178.44 177.87 1dwt h GLU 136 N 0.00 0.56 -0.27 1.13 5.08 -0.34 -1.54 114.58 119.19 1dwt h GLU 136 Ca -0.01 -0.51 -0.01 0.00 -1.00 0.00 0.00 59.36 57.84 1dwt h GLU 136 Cb 1.07 0.12 -0.01 0.00 0.50 0.00 0.00 28.75 30.43 1dwt h GLU 136 CO 0.07 1.13 0.14 1.25 -1.00 0.00 0.00 179.01 180.60 1dwt h LEU 137 N 0.36 0.35 -0.16 1.33 5.85 -0.90 0.51 115.31 122.65 1dwt h LEU 137 Ca -0.06 -0.11 0.00 0.00 0.84 0.00 0.00 57.88 58.55 1dwt h LEU 137 Cb 1.45 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 42.38 1dwt h LEU 137 CO 0.15 0.36 0.10 0.15 -0.34 0.00 0.00 178.44 178.86 1dwt h PHE 138 N 0.31 0.18 -0.52 1.25 3.57 -1.36 -0.41 116.94 119.95 1dwt h PHE 138 Ca 0.09 0.01 -0.05 0.00 3.53 0.00 0.00 57.97 61.55 1dwt h PHE 138 Cb 0.10 -0.06 -0.02 0.00 2.79 0.00 0.00 35.95 38.76 1dwt h PHE 138 CO -0.02 0.11 0.15 -0.09 -2.23 0.00 0.00 178.31 176.22 1dwt h ARG 139 N 0.20 0.83 -0.33 1.11 2.43 -1.02 -2.37 114.38 115.23 1dwt h ARG 139 Ca 0.06 -0.19 -0.11 0.00 -0.81 0.00 0.00 59.98 58.94 1dwt h ARG 139 Cb -0.01 -0.11 -0.01 0.00 -0.42 0.00 0.00 29.97 29.41 1dwt h ARG 139 CO -0.02 0.77 -0.23 -0.97 -1.51 0.00 0.00 179.97 178.01 1dwt h ASN 140 N 0.72 0.65 0.60 -3.80 -1.24 0.28 0.33 115.58 113.12 1dwt h ASN 140 Ca 0.17 -0.23 -0.11 0.00 0.71 0.00 0.00 56.30 56.84 1dwt h ASN 140 Cb 0.31 -0.18 -0.02 0.00 0.73 0.00 0.00 38.32 39.16 1dwt h ASN 140 CO -0.00 0.87 -0.54 0.44 -1.29 0.00 0.00 177.43 176.91 1dwt h ASP 141 N 0.56 0.00 -0.14 1.15 3.32 -0.95 -2.22 116.42 118.14 1dwt h ASP 141 Ca 0.08 0.00 -0.17 0.00 0.02 0.00 0.00 57.03 56.96 1dwt h ASP 141 Cb 0.70 0.00 0.01 0.00 0.22 0.00 0.00 39.33 40.26 1dwt h ASP 141 CO 0.05 0.54 -0.58 0.40 -1.72 0.00 0.00 179.24 177.93 1dwt h ILE 142 N 0.00 1.33 -0.93 0.35 2.04 -0.90 -2.99 117.51 116.42 1dwt h ILE 142 Ca -0.01 -1.85 0.12 0.00 1.00 0.00 0.00 64.86 64.13 1dwt h ILE 142 Cb 0.98 2.07 -0.07 0.00 -0.74 0.00 0.00 36.82 39.05 1dwt h ILE 142 CO 0.07 0.57 0.59 0.00 0.00 0.00 0.00 178.15 179.38 1dwt h ALA 143 N 0.52 1.66 -0.61 1.87 0.00 -0.71 0.43 119.26 122.41 1dwt h ALA 143 Ca -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.87 1dwt h ALA 143 Cb 1.22 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 18.80 1dwt h ALA 143 CO 0.12 0.12 0.30 0.00 0.00 0.00 0.00 179.25 179.79 1dwt h ALA 144 N 1.56 0.79 -0.06 0.00 0.00 -1.28 -0.70 119.26 119.57 1dwt h ALA 144 Ca 0.45 -0.13 -0.09 0.00 0.00 0.00 0.00 54.91 55.14 1dwt h ALA 144 Cb 0.53 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 1dwt h ALA 144 CO -0.21 0.35 -0.36 0.87 0.00 0.00 0.00 179.25 179.89 1dwt h LYS 145 N 0.84 0.13 -0.37 0.00 1.79 -1.00 -1.72 116.57 116.24 1dwt h LYS 145 Ca 0.21 -0.05 -0.11 0.00 -2.18 0.00 0.00 60.65 58.52 1dwt h LYS 145 Cb 0.11 -0.01 -0.01 0.00 -1.58 0.00 0.00 32.23 30.74 1dwt h LYS 145 CO -0.03 0.48 -0.19 1.88 -1.08 0.00 0.00 179.45 180.51 1dwt h TYR 146 N 0.11 0.90 -0.56 -1.35 -1.99 -0.28 -2.30 116.97 111.51 1dwt h TYR 146 Ca 0.01 -0.23 -0.07 0.00 2.00 0.00 0.00 58.73 60.44 1dwt h TYR 146 Cb 0.70 -0.21 -0.02 0.00 2.00 0.00 0.00 36.73 39.20 1dwt h TYR 146 CO 0.01 0.97 0.05 -0.22 -0.00 0.00 0.00 178.16 178.96 1dwt h LYS 147 N 0.57 0.92 -0.47 4.88 3.64 -0.91 0.88 116.57 126.07 1dwt h LYS 147 Ca 0.08 -0.24 0.05 0.00 -1.27 0.00 0.00 60.65 59.27 1dwt h LYS 147 Cb 0.74 -0.11 -0.05 0.00 -0.41 0.00 0.00 32.23 32.40 1dwt h LYS 147 CO 0.06 0.88 0.20 1.49 -2.27 0.00 0.00 179.45 179.80 1dwt h GLU 148 N 0.86 0.38 0.00 1.90 4.81 -1.16 -1.74 114.58 119.62 1dwt h GLU 148 Ca 0.17 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.38 1dwt h GLU 148 Cb 0.44 -0.09 0.00 0.00 0.63 0.00 0.00 28.75 29.73 1dwt h GLU 148 CO 0.02 0.25 -0.06 1.28 -0.73 0.00 0.00 179.01 179.77 1dwt n LEU 149 N -4.96 0.10 -0.75 1.64 4.77 -0.88 -4.90 117.00 112.02 1dwt n LEU 149 Ca 0.04 0.45 -0.09 0.00 -0.03 0.00 0.00 56.01 56.38 1dwt n LEU 149 Cb 0.16 -0.46 -0.03 0.00 -2.33 0.00 0.00 43.42 40.77 1dwt n LEU 149 CO 0.27 0.00 -0.09 0.61 -1.33 0.00 0.00 177.39 176.85 1dwt n GLY 150 N 1.49 0.77 3.75 -0.72 0.00 0.14 -4.99 105.19 105.62 1dwt n GLY 150 Ca 0.07 -0.61 -0.40 0.00 0.00 0.00 0.00 46.02 45.07 1dwt n GLY 150 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1dwt s PHE 151 N -2.35 3.80 0.00 1.61 5.36 -0.23 -5.00 117.98 121.16 1dwt s PHE 151 Ca 0.00 1.61 0.00 0.00 -0.96 0.00 0.00 56.93 57.58 1dwt s PHE 151 Cb 0.00 -2.88 0.00 0.00 -0.34 0.00 0.00 43.02 39.80 1dwt s PHE 151 CO 0.00 0.31 0.30 1.04 -1.46 0.00 0.00 175.22 175.41