#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wh3 s ILE 3 N 0.00 1.99 0.11 0.52 -0.00 -1.26 -5.10 121.20 117.46 2wh3 s ILE 3 Ca 0.00 -1.35 -0.31 0.00 -0.00 0.00 0.00 60.65 58.99 2wh3 s ILE 3 Cb 0.00 -2.05 -0.08 0.00 -0.00 0.00 0.00 42.46 40.32 2wh3 s ILE 3 CO 0.00 0.11 1.48 0.42 -0.00 0.00 0.00 174.94 176.95 2wh3 s THR 4 N 1.22 3.12 0.66 8.37 -4.23 -1.26 -4.86 115.64 118.66 2wh3 s THR 4 Ca -0.05 0.75 0.28 0.00 -1.18 0.00 0.00 61.69 61.48 2wh3 s THR 4 Cb -0.18 -3.48 0.29 0.00 1.34 0.00 0.00 72.50 70.47 2wh3 s THR 4 CO -0.07 0.04 1.85 0.07 -0.54 0.00 0.00 174.62 175.96 2wh3 h LYS 5 N 7.17 0.00 0.00 3.99 2.10 -1.99 0.70 116.57 128.54 2wh3 h LYS 5 Ca -0.42 0.00 -0.12 0.00 -2.00 0.00 0.00 60.65 58.11 2wh3 h LYS 5 Cb 1.20 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 32.51 2wh3 h LYS 5 CO 0.89 0.00 -0.75 0.93 -2.00 0.00 0.00 179.45 178.53 2wh3 h GLU 6 N 0.00 0.00 0.00 0.07 5.08 -2.01 -2.92 114.58 114.80 2wh3 h GLU 6 Ca 0.03 0.00 -0.18 0.00 -1.00 0.00 0.00 59.36 58.21 2wh3 h GLU 6 Cb 0.84 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.06 2wh3 h GLU 6 CO -0.00 0.45 -0.92 1.49 -1.00 0.00 0.00 179.01 179.03 2wh3 h GLU 7 N 0.00 0.00 -0.08 2.33 4.81 0.01 -3.18 114.58 118.47 2wh3 h GLU 7 Ca -0.04 0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 59.17 2wh3 h GLU 7 Cb 1.43 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.81 2wh3 h GLU 7 CO 0.06 0.76 -0.01 -0.22 -0.73 0.00 0.00 179.01 178.87 2wh3 h LYS 8 N 0.00 0.15 -0.29 1.92 3.64 -1.28 -3.07 116.57 117.64 2wh3 h LYS 8 Ca -0.04 -0.05 0.07 0.00 -1.27 0.00 0.00 60.65 59.36 2wh3 h LYS 8 Cb 1.65 -0.01 -0.07 0.00 -0.41 0.00 0.00 32.23 33.40 2wh3 h LYS 8 CO 0.10 0.44 -0.14 1.96 -2.27 0.00 0.00 179.45 179.54 2wh3 h GLN 9 N -0.16 -0.10 -0.95 1.90 1.08 -1.57 0.60 115.11 115.91 2wh3 h GLN 9 Ca 0.02 0.01 0.27 0.00 -1.45 0.00 0.00 58.65 57.49 2wh3 h GLN 9 Cb 0.38 0.02 -0.17 0.00 -0.05 0.00 0.00 27.48 27.66 2wh3 h GLN 9 CO 0.01 -0.07 0.09 -0.22 -0.95 0.00 0.00 178.83 177.69 2wh3 h LYS 10 N -0.10 0.05 0.97 1.46 1.63 -1.52 0.86 116.57 119.92 2wh3 h LYS 10 Ca 0.15 -0.00 -0.05 0.00 -0.85 0.00 0.00 60.65 59.90 2wh3 h LYS 10 Cb 0.33 -0.01 0.01 0.00 -0.60 0.00 0.00 32.23 31.96 2wh3 h LYS 10 CO -0.36 0.03 -0.47 0.28 -3.45 0.00 0.00 179.45 175.49 2wh3 h VAL 11 N 0.05 0.03 -0.78 2.00 2.07 -0.81 -1.20 116.25 117.61 2wh3 h VAL 11 Ca 0.59 -0.02 0.12 0.00 0.82 0.00 0.00 66.70 68.21 2wh3 h VAL 11 Cb 1.23 0.03 -0.13 0.00 -1.52 0.00 0.00 31.29 30.90 2wh3 h VAL 11 CO -0.85 0.00 -0.41 0.40 0.02 0.00 0.00 177.57 176.73 2wh3 h ILE 12 N -1.32 0.06 0.00 4.57 2.04 -0.25 0.54 117.51 123.16 2wh3 h ILE 12 Ca -0.13 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.70 2wh3 h ILE 12 Cb 1.00 0.06 -0.00 0.00 -0.74 0.00 0.00 36.82 37.14 2wh3 h ILE 12 CO 0.22 0.00 -0.11 1.56 0.00 0.00 0.00 178.15 179.82 2wh3 h GLN 13 N -0.11 0.00 -0.73 2.37 4.20 -1.19 -1.65 115.11 118.00 2wh3 h GLN 13 Ca 0.25 0.00 0.08 0.00 0.06 0.00 0.00 58.65 59.04 2wh3 h GLN 13 Cb 0.56 0.00 -0.05 0.00 0.30 0.00 0.00 27.48 28.29 2wh3 h GLN 13 CO -0.82 0.11 0.48 1.49 -0.67 0.00 0.00 178.83 179.41 2wh3 h GLU 14 N 0.00 0.67 0.00 1.46 4.57 0.14 -3.42 114.58 117.99 2wh3 h GLU 14 Ca -0.00 -0.04 0.00 0.00 -1.18 0.00 0.00 59.36 58.14 2wh3 h GLU 14 Cb 0.19 -0.15 0.00 0.00 -0.16 0.00 0.00 28.75 28.63 2wh3 h GLU 14 CO 0.01 0.44 0.00 1.19 -1.18 0.00 0.00 179.01 179.48 2wh3 n PHE 15 N -4.49 0.00 -2.34 0.92 3.01 -0.64 -5.10 117.46 108.82 2wh3 n PHE 15 Ca 0.11 0.00 -0.00 0.00 1.01 0.00 0.00 57.45 58.57 2wh3 n PHE 15 Cb 0.29 0.00 -0.00 0.00 -0.01 0.00 0.00 39.48 39.75 2wh3 n PHE 15 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 2wh3 n ALA 16 N -3.00 -1.97 -0.53 4.37 0.00 -1.12 -4.62 120.51 113.64 2wh3 n ALA 16 Ca 0.00 0.57 0.45 0.00 0.00 0.00 0.00 53.44 54.46 2wh3 n ALA 16 Cb 0.00 -1.59 0.74 0.00 0.00 0.00 0.00 19.45 18.59 2wh3 n ALA 16 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wh3 h ARG 17 N 4.28 0.00 -3.11 0.00 2.47 -1.91 -3.41 114.38 112.69 2wh3 h ARG 17 Ca -0.04 0.00 0.01 0.00 -1.26 0.00 0.00 59.98 58.68 2wh3 h ARG 17 Cb 0.10 0.00 -0.09 0.00 -1.65 0.00 0.00 29.97 28.33 2wh3 h ARG 17 CO 0.00 0.00 0.15 -0.59 0.56 0.00 0.00 179.97 180.09 2wh3 s PHE 18 N -4.78 -0.28 0.29 3.04 -0.12 -1.26 -5.13 117.98 109.74 2wh3 s PHE 18 Ca -0.04 -0.05 -0.26 0.00 -0.05 0.00 0.00 56.93 56.52 2wh3 s PHE 18 Cb 0.23 0.54 -0.15 0.00 -0.63 0.00 0.00 43.02 43.01 2wh3 s PHE 18 CO 0.79 -0.99 0.62 -2.30 -0.05 0.00 0.00 175.22 173.29 2wh3 n PRO 19 N -0.39 0.50 0.00 1.99 -0.02 -1.26 -3.48 135.00 132.34 2wh3 n PRO 19 Ca -0.11 0.18 0.00 0.00 -2.02 0.00 0.00 63.50 61.55 2wh3 n PRO 19 Cb 0.62 -1.34 0.00 0.00 -0.02 0.00 0.00 33.50 32.76 2wh3 n PRO 19 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2wh3 n GLY 20 N 1.77 1.72 3.81 -1.23 0.00 -1.26 -4.91 105.19 105.09 2wh3 n GLY 20 Ca 0.14 -0.11 -0.28 0.00 0.00 0.00 0.00 46.02 45.76 2wh3 n GLY 20 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2wh3 n ASP 21 N 9.04 -4.89 0.29 1.61 4.64 -1.23 -4.82 116.55 121.19 2wh3 n ASP 21 Ca 0.00 -0.99 0.18 0.00 -1.38 0.00 0.00 54.79 52.60 2wh3 n ASP 21 Cb 0.00 -1.94 0.78 0.00 -1.04 0.00 0.00 41.12 38.91 2wh3 n ASP 21 CO 0.00 0.00 0.00 0.71 -0.82 0.00 0.00 177.20 177.09 2wh3 h THR 22 N -0.80 0.02 -0.29 5.18 1.35 -1.91 -3.44 112.91 113.02 2wh3 h THR 22 Ca -0.62 -0.44 0.00 0.00 -0.55 0.00 0.00 66.41 64.81 2wh3 h THR 22 Cb 1.38 1.42 0.00 0.00 -1.73 0.00 0.00 68.15 69.22 2wh3 h THR 22 CO 0.40 0.01 0.00 0.61 -0.25 0.00 0.00 175.52 176.29 2wh3 n GLY 23 N -0.17 3.09 0.00 5.82 0.00 -1.26 -4.93 105.19 107.73 2wh3 n GLY 23 Ca -0.00 -1.75 0.00 0.00 0.00 0.00 0.00 46.02 44.27 2wh3 n GLY 23 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2wh3 n SER 24 N 0.00 0.00 0.00 1.61 2.88 -1.26 -4.58 113.62 112.27 2wh3 n SER 24 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 2wh3 n SER 24 Cb 0.00 0.11 0.00 0.00 -0.75 0.00 0.00 64.21 63.57 2wh3 n SER 24 CO 0.00 0.00 0.00 0.41 -1.23 0.00 0.00 175.04 174.22 2wh3 n THR 25 N 0.22 0.00 -0.30 2.46 -1.04 -1.26 -1.70 114.28 112.66 2wh3 n THR 25 Ca 0.00 0.89 0.30 0.00 -2.04 0.00 0.00 64.05 63.21 2wh3 n THR 25 Cb 0.00 -1.71 0.46 0.00 -1.82 0.00 0.00 70.33 67.26 2wh3 n THR 25 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 2wh3 n GLU 26 N -0.99 0.01 -0.05 -2.82 1.02 -1.26 -0.32 120.64 116.24 2wh3 n GLU 26 Ca 0.00 0.92 -0.01 0.00 -0.02 0.00 0.00 57.16 58.04 2wh3 n GLU 26 Cb 0.00 -2.24 -0.00 0.00 -0.02 0.00 0.00 31.44 29.18 2wh3 n GLU 26 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 2wh3 h VAL 27 N 0.00 0.00 -1.37 2.62 2.07 -1.80 -3.07 116.25 114.69 2wh3 h VAL 27 Ca 0.53 -0.83 0.40 0.00 0.82 0.00 0.00 66.70 67.62 2wh3 h VAL 27 Cb 2.78 0.00 -0.05 0.00 -1.52 0.00 0.00 31.29 32.50 2wh3 h VAL 27 CO -0.01 0.00 1.09 1.56 0.02 0.00 0.00 177.57 180.24 2wh3 h GLN 28 N -0.83 0.00 0.18 1.57 4.20 0.23 0.11 115.11 120.58 2wh3 h GLN 28 Ca 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.70 2wh3 h GLN 28 Cb 0.15 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.93 2wh3 h GLN 28 CO 0.00 0.00 -0.09 0.28 -0.67 0.00 0.00 178.83 178.35 2wh3 h VAL 29 N 0.00 0.00 -0.53 -0.54 2.07 -1.49 -2.58 116.25 113.18 2wh3 h VAL 29 Ca 0.65 -0.42 0.10 0.00 0.82 0.00 0.00 66.70 67.85 2wh3 h VAL 29 Cb 2.83 0.00 -0.11 0.00 -1.52 0.00 0.00 31.29 32.50 2wh3 h VAL 29 CO -0.01 0.00 -0.30 0.00 0.02 0.00 0.00 177.57 177.28 2wh3 h ALA 30 N -1.46 -0.01 -0.72 1.67 0.00 -0.95 0.85 119.26 118.64 2wh3 h ALA 30 Ca -0.03 0.16 0.21 0.00 0.00 0.00 0.00 54.91 55.25 2wh3 h ALA 30 Cb 0.19 0.71 -0.03 0.00 0.00 0.00 0.00 17.79 18.66 2wh3 h ALA 30 CO 0.04 -0.65 0.52 1.25 0.00 0.00 0.00 179.25 180.41 2wh3 h LEU 31 N -0.17 0.01 0.00 0.00 5.85 -0.99 -1.03 115.31 118.98 2wh3 h LEU 31 Ca 0.22 0.00 -0.02 0.00 0.84 0.00 0.00 57.88 58.92 2wh3 h LEU 31 Cb 0.53 -0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.56 2wh3 h LEU 31 CO -0.63 0.01 -0.22 -0.07 -0.34 0.00 0.00 178.44 177.18 2wh3 h LEU 32 N 0.01 0.00 -0.84 2.25 3.38 0.63 -3.04 115.31 117.70 2wh3 h LEU 32 Ca 0.34 -0.30 0.32 0.00 0.09 0.00 0.00 57.88 58.34 2wh3 h LEU 32 Cb 1.36 0.00 -0.15 0.00 0.09 0.00 0.00 40.66 41.95 2wh3 h LEU 32 CO -0.01 0.77 0.35 0.41 0.09 0.00 0.00 178.44 180.05 2wh3 n THR 33 N -4.67 -0.35 0.12 0.22 -1.04 0.23 0.19 114.28 108.98 2wh3 n THR 33 Ca -0.07 1.74 -0.13 0.00 -2.04 0.00 0.00 64.05 63.55 2wh3 n THR 33 Cb 0.24 -2.75 -0.08 0.00 -1.82 0.00 0.00 70.33 65.91 2wh3 n THR 33 CO 0.00 0.00 0.00 0.25 -0.64 0.00 0.00 175.07 174.68 2wh3 h LEU 34 N 0.00 -0.28 -1.78 -4.42 6.46 -1.32 -2.20 115.31 111.76 2wh3 h LEU 34 Ca 0.66 -0.23 0.09 0.00 -0.12 0.00 0.00 57.88 58.29 2wh3 h LEU 34 Cb 1.68 0.07 -0.03 0.00 -0.73 0.00 0.00 40.66 41.66 2wh3 h LEU 34 CO -0.68 0.12 0.33 0.03 -0.62 0.00 0.00 178.44 177.62 2wh3 h ARG 35 N -0.73 0.24 0.57 1.25 3.08 0.21 -2.12 114.38 116.89 2wh3 h ARG 35 Ca -0.03 -0.01 -0.03 0.00 0.07 0.00 0.00 59.98 59.97 2wh3 h ARG 35 Cb 0.49 -0.06 0.01 0.00 0.08 0.00 0.00 29.97 30.49 2wh3 h ARG 35 CO 0.06 0.16 -0.27 0.82 -1.07 0.00 0.00 179.97 179.66 2wh3 h ILE 36 N 0.25 0.00 -0.99 2.04 2.04 0.85 -2.81 117.51 118.90 2wh3 h ILE 36 Ca 0.22 -0.17 0.15 0.00 1.00 0.00 0.00 64.86 66.06 2wh3 h ILE 36 Cb 0.56 0.00 -0.09 0.00 -0.74 0.00 0.00 36.82 36.55 2wh3 h ILE 36 CO -0.04 0.00 0.62 0.78 0.00 0.00 0.00 178.15 179.50 2wh3 h ASN 37 N -0.93 0.84 0.22 1.72 -0.26 -1.21 0.78 115.58 116.74 2wh3 h ASN 37 Ca -0.08 0.06 -0.01 0.00 -0.56 0.00 0.00 56.30 55.72 2wh3 h ASN 37 Cb 0.59 -0.10 -0.01 0.00 -1.06 0.00 0.00 38.32 37.73 2wh3 h ASN 37 CO 0.13 0.40 -0.22 0.03 -1.06 0.00 0.00 177.43 176.71 2wh3 h ARG 38 N 0.88 -0.42 -0.49 0.81 2.47 -1.43 0.10 114.38 116.30 2wh3 h ARG 38 Ca 0.51 0.03 0.08 0.00 -1.26 0.00 0.00 59.98 59.34 2wh3 h ARG 38 Cb 0.65 0.10 -0.10 0.00 -1.65 0.00 0.00 29.97 28.97 2wh3 h ARG 38 CO -0.29 -0.28 -0.40 1.25 0.56 0.00 0.00 179.97 180.81 2wh3 h LEU 39 N -0.44 -1.35 -0.11 3.04 7.12 -1.13 -1.01 115.31 121.43 2wh3 h LEU 39 Ca -0.03 0.22 0.02 0.00 0.13 0.00 0.00 57.88 58.23 2wh3 h LEU 39 Cb 0.38 0.62 -0.05 0.00 -0.53 0.00 0.00 40.66 41.08 2wh3 h LEU 39 CO -0.03 -0.34 -0.40 -1.28 -0.13 0.00 0.00 178.44 176.26 2wh3 h SER 40 N -0.26 -1.26 -1.26 1.25 0.87 -0.75 0.27 113.55 112.41 2wh3 h SER 40 Ca 0.17 0.15 0.42 0.00 -1.23 0.00 0.00 61.79 61.30 2wh3 h SER 40 Cb 0.57 0.49 -0.14 0.00 -0.44 0.00 0.00 62.40 62.88 2wh3 h SER 40 CO -0.62 -0.35 0.79 -0.08 -0.53 0.00 0.00 176.83 176.04 2wh3 h GLU 41 N -0.42 0.10 0.31 2.24 4.57 -0.04 0.89 114.58 122.24 2wh3 h GLU 41 Ca 0.02 -0.01 -0.02 0.00 -1.18 0.00 0.00 59.36 58.18 2wh3 h GLU 41 Cb 0.49 -0.02 0.00 0.00 -0.16 0.00 0.00 28.75 29.06 2wh3 h GLU 41 CO -0.32 0.06 -0.15 1.25 -1.18 0.00 0.00 179.01 178.67 2wh3 h HIS 42 N 0.10 -0.39 -0.27 0.92 2.76 0.63 -3.22 115.15 115.69 2wh3 h HIS 42 Ca 0.81 -0.01 0.03 0.00 -2.20 0.00 0.00 60.37 59.01 2wh3 h HIS 42 Cb 2.45 0.13 -0.01 0.00 1.55 0.00 0.00 27.41 31.53 2wh3 h HIS 42 CO -0.01 -0.05 0.18 -0.07 -1.30 0.00 0.00 177.93 176.69 2wh3 h LEU 43 N -0.92 0.21 0.00 0.26 3.38 0.30 0.12 115.31 118.66 2wh3 h LEU 43 Ca -0.04 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.92 2wh3 h LEU 43 Cb 0.52 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 41.22 2wh3 h LEU 43 CO 0.07 0.14 0.09 1.17 0.09 0.00 0.00 178.44 180.01 2wh3 n LYS 44 N -4.49 0.00 0.06 1.13 4.81 0.26 -2.50 118.16 117.42 2wh3 n LYS 44 Ca 0.02 0.32 0.00 0.00 -0.87 0.00 0.00 58.31 57.78 2wh3 n LYS 44 Cb 0.17 -1.59 0.00 0.00 0.02 0.00 0.00 35.03 33.63 2wh3 n LYS 44 CO 0.00 0.00 0.00 0.28 1.17 0.00 0.00 177.40 178.85 2wh3 n VAL 45 N -1.30 1.06 -1.21 3.15 0.31 0.33 -4.80 118.33 115.87 2wh3 n VAL 45 Ca 0.00 0.35 -0.25 0.00 -0.01 0.00 0.00 64.34 64.43 2wh3 n VAL 45 Cb 0.09 -1.46 -0.10 0.00 -0.91 0.00 0.00 33.84 31.47 2wh3 n VAL 45 CO 0.00 0.00 0.00 1.41 -1.32 0.00 0.00 176.83 176.92 2wh3 n HIS 46 N -3.43 1.17 -0.31 3.52 8.25 -0.62 -4.68 115.22 119.11 2wh3 n HIS 46 Ca 0.00 -2.20 0.35 0.00 -0.26 0.00 0.00 57.72 55.61 2wh3 n HIS 46 Cb 0.00 -1.93 0.65 0.00 1.12 0.00 0.00 29.99 29.83 2wh3 n HIS 46 CO 0.00 0.00 0.00 0.87 0.64 0.00 0.00 176.34 177.85 2wh3 h LYS 47 N 3.83 0.00 0.00 -0.41 1.57 -1.76 0.67 116.57 120.47 2wh3 h LYS 47 Ca 0.49 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 59.25 2wh3 h LYS 47 Cb 0.93 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.24 2wh3 h LYS 47 CO 0.93 0.00 -0.07 0.87 -0.57 0.00 0.00 179.45 180.60 2wh3 h LYS 48 N 0.00 0.00 -4.90 3.15 1.79 -1.88 -3.39 116.57 111.34 2wh3 h LYS 48 Ca 0.57 0.00 -0.51 0.00 -2.18 0.00 0.00 60.65 58.53 2wh3 h LYS 48 Cb 2.72 0.00 0.02 0.00 -1.58 0.00 0.00 32.23 33.39 2wh3 h LYS 48 CO -0.01 0.07 1.73 -3.47 -1.08 0.00 0.00 179.45 176.70 2wh3 n ASP 49 N -3.17 2.61 -0.17 0.86 -0.08 0.23 -4.67 116.55 112.18 2wh3 n ASP 49 Ca 0.01 -2.67 -0.08 0.00 -1.51 0.00 0.00 54.79 50.54 2wh3 n ASP 49 Cb 0.41 -1.32 0.01 0.00 2.34 0.00 0.00 41.12 42.55 2wh3 n ASP 49 CO 0.00 0.00 0.00 0.45 0.12 0.00 0.00 177.20 177.77 2wh3 h HIS 50 N 8.79 0.71 0.21 -0.67 3.86 -1.84 -2.97 115.15 123.24 2wh3 h HIS 50 Ca 0.33 -0.05 0.00 0.00 -1.16 0.00 0.00 60.37 59.49 2wh3 h HIS 50 Cb 0.78 -0.22 -0.03 0.00 1.06 0.00 0.00 27.41 29.00 2wh3 h HIS 50 CO 1.21 0.59 -0.41 0.45 0.86 0.00 0.00 177.93 180.62 2wh3 h HIS 51 N 0.63 -1.18 -0.78 2.45 3.86 -1.98 -0.42 115.15 117.73 2wh3 h HIS 51 Ca 0.16 0.02 0.23 0.00 -1.16 0.00 0.00 60.37 59.62 2wh3 h HIS 51 Cb 0.16 0.49 -0.03 0.00 1.06 0.00 0.00 27.41 29.09 2wh3 h HIS 51 CO -0.00 -0.50 0.65 0.77 0.86 0.00 0.00 177.93 179.71 2wh3 h SER 52 N -0.68 0.00 0.07 2.45 0.02 -1.96 0.48 113.55 113.94 2wh3 h SER 52 Ca -0.02 0.00 -0.08 0.00 -0.84 0.00 0.00 61.79 60.85 2wh3 h SER 52 Cb 0.64 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.17 2wh3 h SER 52 CO -0.16 0.00 -0.24 -0.74 -1.14 0.00 0.00 176.83 174.55 2wh3 h HIS 53 N 0.00 0.32 -0.06 3.45 6.17 -0.92 -2.96 115.15 121.15 2wh3 h HIS 53 Ca 0.37 -0.06 -0.00 0.00 0.71 0.00 0.00 60.37 61.39 2wh3 h HIS 53 Cb 1.66 -0.08 -0.00 0.00 2.52 0.00 0.00 27.41 31.51 2wh3 h HIS 53 CO 0.00 0.52 0.03 -0.09 0.71 0.00 0.00 177.93 179.09 2wh3 h ARG 54 N 0.26 0.09 -0.76 5.26 2.43 0.44 -1.83 114.38 120.27 2wh3 h ARG 54 Ca 0.04 -0.02 0.14 0.00 -0.81 0.00 0.00 59.98 59.34 2wh3 h ARG 54 Cb 0.57 -0.02 -0.09 0.00 -0.42 0.00 0.00 29.97 30.01 2wh3 h ARG 54 CO 0.04 0.21 0.32 0.78 -1.51 0.00 0.00 179.97 179.80 2wh3 h GLY 55 N -0.05 1.17 0.18 2.80 0.00 -1.54 0.36 103.07 105.99 2wh3 h GLY 55 Ca 0.02 -0.16 0.08 0.00 0.00 0.00 0.00 47.33 47.27 2wh3 h GLY 55 CO -0.00 -0.09 -0.13 -2.00 0.00 0.00 0.00 176.54 174.32 2wh3 h LEU 56 N 0.46 -0.45 -0.95 3.11 5.85 -1.20 0.46 115.31 122.59 2wh3 h LEU 56 Ca 0.42 0.13 0.05 0.00 0.84 0.00 0.00 57.88 59.32 2wh3 h LEU 56 Cb 0.63 0.27 -0.06 0.00 0.37 0.00 0.00 40.66 41.87 2wh3 h LEU 56 CO -0.40 -0.16 0.61 -0.07 -0.34 0.00 0.00 178.44 178.08 2wh3 h LEU 57 N -0.04 0.99 0.52 2.25 3.38 -0.30 -1.55 115.31 120.56 2wh3 h LEU 57 Ca 0.19 0.01 -0.03 0.00 0.09 0.00 0.00 57.88 58.14 2wh3 h LEU 57 Cb 0.33 -0.21 0.01 0.00 0.09 0.00 0.00 40.66 40.88 2wh3 h LEU 57 CO -0.42 0.64 -0.25 0.24 0.09 0.00 0.00 178.44 178.75 2wh3 h MET 58 N 1.13 -0.67 -0.95 1.13 2.86 0.32 -1.24 114.93 117.51 2wh3 h MET 58 Ca 0.40 0.05 0.23 0.00 -2.06 0.00 0.00 59.70 58.32 2wh3 h MET 58 Cb 0.11 0.15 -0.12 0.00 0.06 0.00 0.00 31.60 31.80 2wh3 h MET 58 CO -0.16 -0.39 0.49 0.52 1.06 0.00 0.00 176.91 178.43 2wh3 h MET 59 N -0.84 0.48 -0.08 1.72 2.86 0.22 0.16 114.93 119.45 2wh3 h MET 59 Ca -0.07 -0.03 -0.22 0.00 -2.06 0.00 0.00 59.70 57.32 2wh3 h MET 59 Cb 0.59 -0.11 0.00 0.00 0.06 0.00 0.00 31.60 32.15 2wh3 h MET 59 CO 0.12 0.32 -0.83 0.28 1.06 0.00 0.00 176.91 177.86 2wh3 h VAL 60 N 0.49 1.34 0.32 -2.22 2.07 -1.18 -1.76 116.25 115.32 2wh3 h VAL 60 Ca 0.60 -2.16 -0.02 0.00 0.82 0.00 0.00 66.70 65.94 2wh3 h VAL 60 Cb 1.13 2.16 0.00 0.00 -1.52 0.00 0.00 31.29 33.06 2wh3 h VAL 60 CO -0.50 0.66 -0.16 1.23 0.02 0.00 0.00 177.57 178.83 2wh3 h GLY 61 N 0.94 -0.45 -0.02 2.17 0.00 0.16 0.31 103.07 106.18 2wh3 h GLY 61 Ca -0.06 0.17 0.13 0.00 0.00 0.00 0.00 47.33 47.57 2wh3 h GLY 61 CO 0.15 -0.17 0.08 -1.61 0.00 0.00 0.00 176.54 175.00 2wh3 h GLN 62 N -0.44 0.18 -0.60 4.80 5.75 -0.76 0.40 115.11 124.45 2wh3 h GLN 62 Ca -0.04 -0.01 -0.06 0.00 -0.15 0.00 0.00 58.65 58.39 2wh3 h GLN 62 Cb 0.34 -0.04 -0.03 0.00 1.07 0.00 0.00 27.48 28.82 2wh3 h GLN 62 CO 0.07 0.12 0.13 -0.09 -2.65 0.00 0.00 178.83 176.41 2wh3 h ARG 63 N 0.19 0.94 -0.48 1.69 2.43 -0.91 -2.26 114.38 115.97 2wh3 h ARG 63 Ca 0.35 -0.21 0.08 0.00 -0.81 0.00 0.00 59.98 59.38 2wh3 h ARG 63 Cb 0.57 -0.13 -0.06 0.00 -0.42 0.00 0.00 29.97 29.92 2wh3 h ARG 63 CO -0.50 0.85 0.13 -0.09 -1.51 0.00 0.00 179.97 178.85 2wh3 h ARG 64 N 0.89 0.27 0.65 0.20 2.43 0.37 0.22 114.38 119.41 2wh3 h ARG 64 Ca 0.19 -0.02 -0.03 0.00 -0.81 0.00 0.00 59.98 59.31 2wh3 h ARG 64 Cb 0.34 -0.06 0.01 0.00 -0.42 0.00 0.00 29.97 29.84 2wh3 h ARG 64 CO 0.00 0.18 -0.32 0.00 -1.51 0.00 0.00 179.97 178.32 2wh3 h ARG 65 N 0.28 -0.86 -0.73 0.20 -0.00 -0.61 -0.41 114.38 112.26 2wh3 h ARG 65 Ca 0.24 0.06 0.14 0.00 -0.50 0.00 0.00 59.98 59.92 2wh3 h ARG 65 Cb 0.29 0.19 -0.14 0.00 0.00 0.00 0.00 29.97 30.32 2wh3 h ARG 65 CO -0.28 -0.57 -0.24 -0.07 0.00 0.00 0.00 179.97 178.81 2wh3 h LEU 66 N -0.89 -0.86 -0.39 3.04 4.07 -1.25 0.29 115.31 119.32 2wh3 h LEU 66 Ca -0.09 0.23 0.03 0.00 0.08 0.00 0.00 57.88 58.13 2wh3 h LEU 66 Cb 0.68 0.51 -0.03 0.00 1.08 0.00 0.00 40.66 42.90 2wh3 h LEU 66 CO 0.14 -0.27 0.18 -0.07 -1.08 0.00 0.00 178.44 177.35 2wh3 h LEU 67 N -0.04 0.26 -0.96 1.67 3.38 -0.87 -0.21 115.31 118.53 2wh3 h LEU 67 Ca 0.33 0.02 -0.03 0.00 0.09 0.00 0.00 57.88 58.29 2wh3 h LEU 67 Cb 0.55 -0.02 -0.04 0.00 0.09 0.00 0.00 40.66 41.25 2wh3 h LEU 67 CO -0.76 0.19 0.37 -0.09 0.09 0.00 0.00 178.44 178.24 2wh3 h ARG 68 N 0.38 1.12 0.52 1.13 2.43 0.78 -2.29 114.38 118.45 2wh3 h ARG 68 Ca 0.17 -0.16 -0.03 0.00 -0.81 0.00 0.00 59.98 59.15 2wh3 h ARG 68 Cb 0.09 -0.20 0.01 0.00 -0.42 0.00 0.00 29.97 29.44 2wh3 h ARG 68 CO -0.13 0.86 -0.25 -0.92 -1.51 0.00 0.00 179.97 178.02 2wh3 h TYR 69 N 1.11 -0.65 -0.55 2.20 3.20 0.20 -2.48 116.97 120.00 2wh3 h TYR 69 Ca 0.27 -0.02 0.16 0.00 3.14 0.00 0.00 58.73 62.28 2wh3 h TYR 69 Cb 0.11 0.21 -0.02 0.00 1.54 0.00 0.00 36.73 38.57 2wh3 h TYR 69 CO 0.01 -0.39 0.43 1.25 -1.64 0.00 0.00 178.16 177.82 2wh3 h LEU 70 N -0.73 0.00 -0.17 2.82 5.85 -0.85 -0.11 115.31 122.12 2wh3 h LEU 70 Ca -0.07 0.00 -0.16 0.00 0.84 0.00 0.00 57.88 58.48 2wh3 h LEU 70 Cb 0.55 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.56 2wh3 h LEU 70 CO 0.12 0.00 -0.78 -0.61 -0.34 0.00 0.00 178.44 176.82 2wh3 h GLN 71 N 0.00 0.00 -0.01 1.25 4.15 -1.08 0.38 115.11 119.81 2wh3 h GLN 71 Ca 0.26 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.68 2wh3 h GLN 71 Cb 1.12 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.81 2wh3 h GLN 71 CO -0.00 0.78 -0.05 -2.13 -1.93 0.00 0.00 178.83 175.50 2wh3 n ARG 72 N -3.39 1.23 -0.02 1.69 0.63 -0.13 -3.47 116.66 113.21 2wh3 n ARG 72 Ca 0.00 -0.55 -0.02 0.00 -0.92 0.00 0.00 57.85 56.37 2wh3 n ARG 72 Cb 0.82 -1.49 -0.01 0.00 0.45 0.00 0.00 32.46 32.23 2wh3 n ARG 72 CO 0.00 0.00 0.00 0.39 -2.51 0.00 0.00 177.63 175.51 2wh3 n GLU 73 N -0.41 0.13 -3.39 -0.14 -0.58 -0.77 -4.96 120.64 110.52 2wh3 n GLU 73 Ca 0.19 0.05 -0.27 0.00 -0.42 0.00 0.00 57.16 56.71 2wh3 n GLU 73 Cb 0.28 -0.63 -0.10 0.00 -0.57 0.00 0.00 31.44 30.42 2wh3 n GLU 73 CO 0.00 0.00 0.00 0.34 -0.48 0.00 0.00 177.13 176.99 2wh3 s ASP 74 N -4.85 1.72 0.19 1.62 2.15 0.11 -4.96 116.67 112.66 2wh3 s ASP 74 Ca -0.07 -2.75 0.11 0.00 0.43 0.00 0.00 52.55 50.27 2wh3 s ASP 74 Cb 0.01 -0.32 0.59 0.00 -0.30 0.00 0.00 42.92 42.90 2wh3 s ASP 74 CO 0.10 -0.21 1.28 -0.81 -0.17 0.00 0.00 175.17 175.37 2wh3 n PRO 75 N 3.21 0.07 0.00 4.34 -0.04 -1.23 -2.64 135.00 138.72 2wh3 n PRO 75 Ca 0.24 0.54 0.00 0.00 -0.04 0.00 0.00 63.50 64.24 2wh3 n PRO 75 Cb 0.45 -1.83 0.00 0.00 -0.04 0.00 0.00 33.50 32.08 2wh3 n PRO 75 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 2wh3 n GLU 76 N -1.87 0.00 0.00 0.54 4.07 -1.26 -2.50 120.64 119.62 2wh3 n GLU 76 Ca -0.01 0.45 0.11 0.00 -0.06 0.00 0.00 57.16 57.65 2wh3 n GLU 76 Cb 0.11 -1.42 0.63 0.00 -0.06 0.00 0.00 31.44 30.70 2wh3 n GLU 76 CO 0.00 0.00 0.00 2.89 -0.06 0.00 0.00 177.13 179.96 2wh3 n ARG 77 N -1.84 0.80 0.13 5.31 1.85 -1.10 -3.13 116.66 118.69 2wh3 n ARG 77 Ca 0.00 0.00 -0.06 0.00 -1.00 0.00 0.00 57.85 56.79 2wh3 n ARG 77 Cb 0.00 -1.42 -0.03 0.00 -1.05 0.00 0.00 32.46 29.96 2wh3 n ARG 77 CO 0.00 0.00 0.00 -0.92 -0.01 0.00 0.00 177.63 176.70 2wh3 h TYR 78 N 0.00 -0.38 0.00 2.89 3.20 -1.40 -0.64 116.97 120.64 2wh3 h TYR 78 Ca 0.00 -0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.86 2wh3 h TYR 78 Cb 0.00 0.13 0.00 0.00 1.54 0.00 0.00 36.73 38.40 2wh3 h TYR 78 CO 0.00 -0.24 0.24 0.54 -1.64 0.00 0.00 178.16 177.06 2wh3 n ARG 79 N -4.73 0.07 -0.07 1.82 1.74 -1.04 -0.82 116.66 113.63 2wh3 n ARG 79 Ca -0.05 0.52 -0.08 0.00 -0.77 0.00 0.00 57.85 57.47 2wh3 n ARG 79 Cb 0.16 -1.99 -0.04 0.00 -1.02 0.00 0.00 32.46 29.58 2wh3 n ARG 79 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 2wh3 h ALA 80 N 1.30 0.06 -1.00 7.54 0.00 -1.59 -3.31 119.26 122.25 2wh3 h ALA 80 Ca 0.00 -0.59 0.23 0.00 0.00 0.00 0.00 54.91 54.55 2wh3 h ALA 80 Cb 0.48 0.47 -0.12 0.00 0.00 0.00 0.00 17.79 18.62 2wh3 h ALA 80 CO 0.00 0.46 0.58 1.25 0.00 0.00 0.00 179.25 181.54 2wh3 h LEU 81 N -1.00 0.67 0.51 0.00 5.85 0.65 -1.04 115.31 120.97 2wh3 h LEU 81 Ca -0.08 0.13 -0.03 0.00 0.84 0.00 0.00 57.88 58.75 2wh3 h LEU 81 Cb 0.63 0.02 0.01 0.00 0.37 0.00 0.00 40.66 41.69 2wh3 h LEU 81 CO -0.05 0.13 -0.25 -0.29 -0.34 0.00 0.00 178.44 177.65 2wh3 h ILE 82 N 0.60 0.45 -0.96 4.05 -0.00 -1.54 -2.92 117.51 117.19 2wh3 h ILE 82 Ca 0.63 -0.25 0.15 0.00 -0.00 0.00 0.00 64.86 65.39 2wh3 h ILE 82 Cb 1.15 0.56 -0.09 0.00 -0.00 0.00 0.00 36.82 38.43 2wh3 h ILE 82 CO -0.46 0.04 0.58 -0.08 -0.00 0.00 0.00 178.15 178.22 2wh3 h GLU 83 N -0.85 0.80 -0.17 2.19 4.81 -1.40 0.78 114.58 120.73 2wh3 h GLU 83 Ca -0.07 -0.05 0.00 0.00 -0.13 0.00 0.00 59.36 59.11 2wh3 h GLU 83 Cb 0.59 -0.18 0.00 0.00 0.63 0.00 0.00 28.75 29.79 2wh3 h GLU 83 CO 0.12 0.53 0.00 1.63 -0.73 0.00 0.00 179.01 180.55 2wh3 n LYS 84 N -4.73 0.61 0.00 1.92 5.02 -0.49 -2.76 118.16 117.73 2wh3 n LYS 84 Ca 0.20 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.49 2wh3 n LYS 84 Cb 0.45 -1.09 0.00 0.00 -0.02 0.00 0.00 35.03 34.37 2wh3 n LYS 84 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 2wh3 n LEU 85 N -0.30 0.00 -3.01 -0.35 4.77 0.15 -5.04 117.00 113.22 2wh3 n LEU 85 Ca 0.00 0.00 -0.10 0.00 -0.03 0.00 0.00 56.01 55.88 2wh3 n LEU 85 Cb 0.04 0.00 0.01 0.00 -2.33 0.00 0.00 43.42 41.14 2wh3 n LEU 85 CO 0.00 0.07 -0.29 0.61 -1.33 0.00 0.00 177.39 176.45 2wh3 n GLY 86 N 0.00 -1.70 3.24 -0.72 0.00 0.22 -5.04 105.19 101.20 2wh3 n GLY 86 Ca 0.00 0.76 -0.14 0.00 0.00 0.00 0.00 46.02 46.64 2wh3 n GLY 86 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2wh3 s ILE 87 N -1.78 0.00 -0.23 -0.61 1.01 -1.24 -5.03 121.20 113.32 2wh3 s ILE 87 Ca 0.15 -1.96 -0.00 0.00 0.00 0.00 0.00 60.65 58.83 2wh3 s ILE 87 Cb -0.03 -2.49 0.00 0.00 0.01 0.00 0.00 42.46 39.95 2wh3 s ILE 87 CO 0.65 0.00 0.02 0.54 0.00 0.00 0.00 174.94 176.14 2wh3 n ARG 88 N -0.36 -2.59 0.00 2.79 1.74 -1.26 -4.94 116.66 112.04 2wh3 n ARG 88 Ca 0.03 2.20 0.00 0.00 -0.77 0.00 0.00 57.85 59.31 2wh3 n ARG 88 Cb 0.65 -4.28 0.00 0.00 -1.02 0.00 0.00 32.46 27.81 2wh3 n ARG 88 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52